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 1aro_1_P DATA FIRST_RESID 8 DATA SEQUENCE KNDFSDIELA AIPFNTLADH YGERLAREQL ALEHESYEMG EARFRKMFER DATA SEQUENCE QLXXXXXXXX XXXXXLITTL LPKMIARIND WFEEVKAKRG KRPTAFQFLQ DATA SEQUENCE EIKPEAVAYI TIKTTLACLT SADNTTVQAV ASAIGRAIED EARFGRIRDL DATA SEQUENCE EAKHFKKXXX XXXXXXXXXX XXXXFMQVVE ADMLSKGLLG GEAWSSWHKE DATA SEQUENCE DSIHVGVRCI EMLIESTGMV SLHRQNXXXX XXXSETIELA PEYAEAIATR DATA SEQUENCE AGALAGISPM FQPCVVPPKP WTGITGGGYW ANGRRPLALV RTHSKKALMR DATA SEQUENCE YEDVYMPEVY KAINIAQNTA WKINKKVLAV ANVITKWXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXVYRK DKARKSRRIS LEFMLEQANK DATA SEQUENCE FANHKAIWFP YNMDWRGRVY AVSMFNPQGN DMTKGLLTLA KGKPIGKEGY DATA SEQUENCE YWLKIHGANC AGVDKVPFPE RIKFIEENHE NIMACAKSPL ENTWWAEQDS DATA SEQUENCE PFCFLAFCFE YAGVQHHGLS YNCSLPLAFD GSCSGIQHFS AMLRDEVGGR DATA SEQUENCE AVNLLPSETV QDIYGIVAKK VNEILQADAI NGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGTKALA GQWLAYGVTR SVTKRSVMTL AYGSKEFGFR QQVLEDTIQP DATA SEQUENCE AIDSGKGLMF TQPNQAAGYM AKLIWESVSV TVVAAVEAMN WLKSAAKLLA DATA SEQUENCE AEVKDKKTGE ILRKRSAVHW VTPDGFPVWQ EYKKPIQTRL NLMFLGQFRL DATA SEQUENCE QPTINTNKDS EIDAHKQESG IAPNFVHSQD GSHLRKTVVW AHEKYGIESF DATA SEQUENCE ALIHDSFGTI PADAANLFKA VRETMVDTYE SSDVLADFYD QFADQLHESQ DATA SEQUENCE LDKMPALPAK GNLNLRDILE SD 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.638 176.600 0.064 0.000 0.988 8 K CA 0.000 56.329 56.287 0.070 0.000 0.838 8 K CB 0.000 32.532 32.500 0.054 0.000 1.064 9 N N -0.034 118.704 118.700 0.064 0.000 1.839 9 N HA -0.058 4.681 4.740 -0.002 0.000 0.232 9 N C 0.243 175.793 175.510 0.068 0.000 1.425 9 N CA 0.074 53.169 53.050 0.075 0.000 0.743 9 N CB 0.468 38.978 38.487 0.039 0.000 1.044 9 N HN 0.008 nan 8.380 nan 0.000 0.519 10 D N 0.850 121.232 120.400 -0.030 0.000 2.360 10 D HA -0.182 4.457 4.640 -0.002 0.000 0.192 10 D C 0.264 176.345 176.300 -0.366 0.000 1.025 10 D CA 1.584 55.414 54.000 -0.283 0.000 0.903 10 D CB -0.195 40.208 40.800 -0.661 0.000 0.900 10 D HN 0.287 nan 8.370 nan 0.000 0.452 11 F N -0.147 119.814 119.950 0.019 0.000 2.523 11 F HA 0.291 4.817 4.527 -0.002 0.000 0.329 11 F C 1.079 176.887 175.800 0.013 0.000 1.061 11 F CA -1.307 56.703 58.000 0.017 0.000 0.967 11 F CB 1.115 40.129 39.000 0.023 0.000 1.218 11 F HN -0.296 nan 8.300 nan 0.000 0.480 12 S N -0.396 115.432 115.700 0.214 0.000 2.580 12 S HA -0.015 4.454 4.470 -0.002 0.000 0.261 12 S C 0.378 175.035 174.600 0.095 0.000 1.366 12 S CA -0.559 57.710 58.200 0.114 0.000 0.996 12 S CB 0.377 63.625 63.200 0.079 0.000 0.902 12 S HN 0.597 nan 8.310 nan 0.000 0.566 13 D N 0.224 120.654 120.400 0.051 0.000 2.358 13 D HA 0.203 4.842 4.640 -0.002 0.000 0.241 13 D C 0.918 177.225 176.300 0.012 0.000 1.094 13 D CA 0.478 54.496 54.000 0.029 0.000 0.907 13 D CB -0.330 40.475 40.800 0.009 0.000 0.893 13 D HN 0.547 nan 8.370 nan 0.000 0.528 14 I N -0.537 120.043 120.570 0.016 0.000 3.570 14 I HA -0.038 4.131 4.170 -0.002 0.000 0.270 14 I C 1.967 178.066 176.117 -0.031 0.000 1.162 14 I CA -0.130 61.159 61.300 -0.018 0.000 1.413 14 I CB 0.344 38.339 38.000 -0.009 0.000 1.437 14 I HN -0.185 nan 8.210 nan 0.000 0.457 15 E N 1.544 121.753 120.200 0.015 0.000 2.114 15 E HA -0.244 4.104 4.350 -0.002 0.000 0.199 15 E C 2.245 178.795 176.600 -0.082 0.000 1.008 15 E CA 1.453 57.846 56.400 -0.011 0.000 0.810 15 E CB -0.154 29.592 29.700 0.077 0.000 0.739 15 E HN 0.432 nan 8.360 nan 0.000 0.456 16 L N 0.402 121.598 121.223 -0.044 0.000 2.012 16 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 16 L C 2.475 179.321 176.870 -0.041 0.000 1.073 16 L CA 1.141 55.950 54.840 -0.052 0.000 0.748 16 L CB -0.578 41.491 42.059 0.017 0.000 0.891 16 L HN 0.137 nan 8.230 nan 0.000 0.431 17 A N -0.763 122.026 122.820 -0.051 0.000 2.248 17 A HA 0.170 4.489 4.320 -0.002 0.000 0.210 17 A C 2.077 179.547 177.584 -0.190 0.000 1.174 17 A CA 1.233 53.223 52.037 -0.078 0.000 0.750 17 A CB -0.403 18.543 19.000 -0.089 0.000 0.780 17 A HN 0.450 nan 8.150 nan 0.000 0.478 18 A N 0.019 122.741 122.820 -0.162 0.000 2.051 18 A HA 0.320 4.639 4.320 -0.002 0.000 0.218 18 A C 1.650 179.266 177.584 0.053 0.000 1.575 18 A CA 0.753 52.696 52.037 -0.157 0.000 0.700 18 A CB -0.662 18.284 19.000 -0.089 0.000 1.245 18 A HN 0.276 nan 8.150 nan 0.000 0.536 19 I N 1.572 122.147 120.570 0.007 0.000 2.130 19 I HA -0.293 3.875 4.170 -0.002 0.000 0.241 19 I C -0.407 175.762 176.117 0.088 0.000 1.023 19 I CA 2.800 64.113 61.300 0.022 0.000 1.293 19 I CB -1.534 36.422 38.000 -0.073 0.000 1.001 19 I HN 0.306 nan 8.210 nan 0.000 0.407 20 P HA -0.280 nan 4.420 nan 0.000 0.214 20 P C 2.034 179.406 177.300 0.120 0.000 1.169 20 P CA 2.054 65.268 63.100 0.189 0.000 0.908 20 P CB -0.384 31.454 31.700 0.230 0.000 0.791 21 F N 1.864 121.861 119.950 0.078 0.000 2.095 21 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 21 F C 1.828 177.665 175.800 0.062 0.000 1.104 21 F CA 1.737 59.792 58.000 0.092 0.000 1.232 21 F CB -0.969 38.185 39.000 0.258 0.000 0.987 21 F HN -0.171 nan 8.300 nan 0.000 0.475 22 N N -0.365 118.458 118.700 0.206 0.000 2.520 22 N HA -0.094 4.645 4.740 -0.002 0.000 0.185 22 N C 1.510 176.980 175.510 -0.066 0.000 1.068 22 N CA 1.476 54.574 53.050 0.080 0.000 0.911 22 N CB -0.434 38.188 38.487 0.224 0.000 0.961 22 N HN 0.379 nan 8.380 nan 0.000 0.446 23 T N 0.592 115.090 114.554 -0.094 0.000 3.033 23 T HA 0.234 4.583 4.350 -0.002 0.000 0.248 23 T C 2.057 176.634 174.700 -0.205 0.000 1.040 23 T CA -0.098 61.962 62.100 -0.067 0.000 1.133 23 T CB 0.318 69.165 68.868 -0.035 0.000 0.895 23 T HN 0.066 nan 8.240 nan 0.000 0.465 24 L N 0.975 121.940 121.223 -0.430 0.000 2.201 24 L HA 0.030 4.369 4.340 -0.002 0.000 0.212 24 L C 2.921 179.558 176.870 -0.389 0.000 1.105 24 L CA 0.946 55.458 54.840 -0.547 0.000 0.775 24 L CB -0.561 41.112 42.059 -0.643 0.000 0.913 24 L HN 0.252 nan 8.230 nan 0.000 0.440 25 A N -0.096 122.418 122.820 -0.510 0.000 1.854 25 A HA -0.235 4.083 4.320 -0.002 0.000 0.214 25 A C 2.070 179.513 177.584 -0.236 0.000 1.192 25 A CA 1.673 53.435 52.037 -0.459 0.000 0.611 25 A CB -0.585 18.002 19.000 -0.689 0.000 0.832 25 A HN 0.364 nan 8.150 nan 0.000 0.442 26 D N -1.290 118.997 120.400 -0.189 0.000 2.221 26 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 26 D C 1.496 177.656 176.300 -0.233 0.000 0.982 26 D CA 1.435 55.337 54.000 -0.163 0.000 0.857 26 D CB -0.139 40.589 40.800 -0.120 0.000 0.934 26 D HN 0.656 nan 8.370 nan 0.000 0.475 27 H N -1.849 117.120 119.070 -0.168 0.000 2.283 27 H HA 0.074 4.629 4.556 -0.002 0.000 0.323 27 H C 1.240 176.521 175.328 -0.080 0.000 1.088 27 H CA 1.240 57.212 56.048 -0.127 0.000 1.511 27 H CB -0.468 29.193 29.762 -0.168 0.000 1.473 27 H HN -0.005 nan 8.280 nan 0.000 0.564 28 Y N 0.559 120.811 120.300 -0.080 0.000 2.373 28 Y HA 0.154 4.703 4.550 -0.002 0.000 0.293 28 Y C 0.664 176.504 175.900 -0.100 0.000 1.129 28 Y CA 1.325 59.366 58.100 -0.099 0.000 1.226 28 Y CB 0.245 38.619 38.460 -0.143 0.000 1.000 28 Y HN 0.447 nan 8.280 nan 0.000 0.549 29 G N -0.360 108.415 108.800 -0.041 0.000 2.348 29 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.606 29 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.606 29 G C -0.050 174.807 174.900 -0.071 0.000 1.466 29 G CA -0.166 44.883 45.100 -0.085 0.000 0.950 29 G HN 0.157 nan 8.290 nan 0.000 0.657 30 E N -0.144 120.009 120.200 -0.078 0.000 2.204 30 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 30 E C 2.411 179.025 176.600 0.022 0.000 0.989 30 E CA 1.197 57.564 56.400 -0.056 0.000 0.824 30 E CB -0.010 29.684 29.700 -0.011 0.000 0.756 30 E HN 0.544 nan 8.360 nan 0.000 0.477 31 R N -0.089 120.427 120.500 0.026 0.000 2.075 31 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 31 R C 2.491 178.840 176.300 0.082 0.000 1.126 31 R CA 1.094 57.225 56.100 0.052 0.000 0.963 31 R CB -0.212 30.108 30.300 0.034 0.000 0.858 31 R HN 0.240 nan 8.270 nan 0.000 0.435 32 L N 0.229 121.508 121.223 0.092 0.000 2.156 32 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 32 L C 2.633 179.536 176.870 0.054 0.000 1.095 32 L CA 0.850 55.766 54.840 0.127 0.000 0.770 32 L CB -0.495 41.727 42.059 0.272 0.000 0.914 32 L HN 0.210 nan 8.230 nan 0.000 0.439 33 A N 0.129 122.933 122.820 -0.026 0.000 2.024 33 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 33 A C 2.357 179.987 177.584 0.077 0.000 1.164 33 A CA 1.841 53.795 52.037 -0.138 0.000 0.643 33 A CB -0.416 18.297 19.000 -0.478 0.000 0.806 33 A HN 0.289 nan 8.150 nan 0.000 0.451 34 R N -0.250 120.358 120.500 0.180 0.000 2.254 34 R HA 0.099 4.438 4.340 -0.002 0.000 0.195 34 R C 1.803 178.195 176.300 0.154 0.000 0.957 34 R CA 1.285 57.528 56.100 0.238 0.000 1.024 34 R CB -0.307 30.145 30.300 0.253 0.000 0.952 34 R HN 0.674 nan 8.270 nan 0.000 0.484 35 E N -0.665 119.617 120.200 0.137 0.000 2.230 35 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 35 E C 1.347 178.046 176.600 0.166 0.000 0.987 35 E CA 0.483 56.971 56.400 0.148 0.000 0.841 35 E CB 0.233 30.032 29.700 0.165 0.000 0.783 35 E HN 0.204 nan 8.360 nan 0.000 0.481 36 Q N 0.792 120.680 119.800 0.146 0.000 1.965 36 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 36 Q C 2.186 178.314 176.000 0.214 0.000 0.981 36 Q CA 1.648 57.555 55.803 0.173 0.000 0.834 36 Q CB -0.308 28.492 28.738 0.102 0.000 0.900 36 Q HN 0.328 nan 8.270 nan 0.000 0.426 37 L N 0.058 121.398 121.223 0.194 0.000 2.012 37 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 37 L C 2.458 179.396 176.870 0.113 0.000 1.073 37 L CA 1.139 56.105 54.840 0.210 0.000 0.748 37 L CB -1.047 41.110 42.059 0.163 0.000 0.891 37 L HN 0.339 nan 8.230 nan 0.000 0.431 38 A N 0.436 123.278 122.820 0.038 0.000 1.884 38 A HA -0.298 4.021 4.320 -0.002 0.000 0.219 38 A C 2.254 179.920 177.584 0.136 0.000 1.197 38 A CA 2.338 54.385 52.037 0.017 0.000 0.637 38 A CB -0.951 18.088 19.000 0.065 0.000 0.827 38 A HN 0.353 nan 8.150 nan 0.000 0.450 39 L N -0.045 121.287 121.223 0.181 0.000 2.012 39 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 39 L C 2.228 179.251 176.870 0.255 0.000 1.073 39 L CA 2.570 57.541 54.840 0.219 0.000 0.748 39 L CB -0.791 41.414 42.059 0.243 0.000 0.891 39 L HN 0.559 nan 8.230 nan 0.000 0.431 40 E N -1.421 118.953 120.200 0.291 0.000 2.110 40 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 40 E C 1.944 178.748 176.600 0.341 0.000 0.988 40 E CA 1.296 57.860 56.400 0.275 0.000 0.804 40 E CB -0.171 29.689 29.700 0.268 0.000 0.745 40 E HN 0.631 nan 8.360 nan 0.000 0.458 41 H N 0.672 119.849 119.070 0.179 0.000 2.545 41 H HA -0.006 4.548 4.556 -0.002 0.000 0.282 41 H C 1.265 176.755 175.328 0.269 0.000 1.020 41 H CA 0.668 56.845 56.048 0.215 0.000 1.243 41 H CB -0.051 29.789 29.762 0.130 0.000 1.377 41 H HN 0.228 nan 8.280 nan 0.000 0.581 42 E N -0.265 120.139 120.200 0.340 0.000 2.463 42 E HA -0.083 4.266 4.350 -0.002 0.000 0.201 42 E C 1.547 178.305 176.600 0.263 0.000 1.045 42 E CA 0.625 57.208 56.400 0.306 0.000 0.872 42 E CB 0.160 30.010 29.700 0.250 0.000 0.797 42 E HN 0.353 nan 8.360 nan 0.000 0.538 43 S N -0.279 115.527 115.700 0.176 0.000 2.436 43 S HA -0.065 4.404 4.470 -0.002 0.000 0.228 43 S C 1.099 175.536 174.600 -0.272 0.000 1.014 43 S CA 0.749 58.865 58.200 -0.140 0.000 0.950 43 S CB 0.039 63.020 63.200 -0.365 0.000 0.784 43 S HN 0.357 nan 8.310 nan 0.000 0.504 44 Y N 0.733 121.084 120.300 0.085 0.000 2.464 44 Y HA 0.442 4.991 4.550 -0.002 0.000 0.288 44 Y C 0.977 177.014 175.900 0.229 0.000 1.133 44 Y CA -0.310 57.847 58.100 0.097 0.000 1.223 44 Y CB 0.339 38.821 38.460 0.036 0.000 1.187 44 Y HN 0.119 nan 8.280 nan 0.000 0.539 45 E N -0.294 120.155 120.200 0.415 0.000 2.356 45 E HA 0.263 4.611 4.350 -0.002 0.000 0.275 45 E C 0.245 176.853 176.600 0.012 0.000 0.904 45 E CA -0.375 56.153 56.400 0.214 0.000 0.757 45 E CB 2.129 31.889 29.700 0.100 0.000 1.232 45 E HN 0.105 nan 8.360 nan 0.000 0.442 46 M N 2.657 121.865 119.600 -0.653 0.000 2.153 46 M HA 0.242 4.721 4.480 -0.002 0.000 0.257 46 M C 0.412 176.613 176.300 -0.165 0.000 1.107 46 M CA 2.345 57.328 55.300 -0.527 0.000 1.109 46 M CB 0.009 32.081 32.600 -0.879 0.000 1.240 46 M HN 0.628 nan 8.290 nan 0.000 0.436 47 G N -0.660 108.030 108.800 -0.184 0.000 2.329 47 G HA2 0.016 3.975 3.960 -0.002 0.000 0.308 47 G HA3 0.016 3.975 3.960 -0.002 0.000 0.308 47 G C -0.638 174.269 174.900 0.011 0.000 1.587 47 G CA -0.402 44.669 45.100 -0.048 0.000 0.978 47 G HN 0.516 nan 8.290 nan 0.000 0.685 48 E N 0.141 120.365 120.200 0.040 0.000 2.216 48 E HA 0.062 4.411 4.350 -0.002 0.000 0.192 48 E C 2.614 179.296 176.600 0.138 0.000 0.988 48 E CA 1.140 57.605 56.400 0.108 0.000 0.834 48 E CB 0.180 29.922 29.700 0.070 0.000 0.772 48 E HN 0.630 nan 8.360 nan 0.000 0.479 49 A N 2.012 124.889 122.820 0.096 0.000 1.821 49 A HA -0.179 4.139 4.320 -0.002 0.000 0.215 49 A C 2.109 179.755 177.584 0.105 0.000 1.214 49 A CA 1.426 53.516 52.037 0.088 0.000 0.608 49 A CB -0.615 18.428 19.000 0.072 0.000 0.862 49 A HN 0.080 nan 8.150 nan 0.000 0.448 50 R N -1.876 118.687 120.500 0.104 0.000 2.174 50 R HA -0.223 4.115 4.340 -0.002 0.000 0.253 50 R C 1.868 178.269 176.300 0.168 0.000 1.165 50 R CA 2.094 58.262 56.100 0.113 0.000 0.984 50 R CB -0.410 29.953 30.300 0.103 0.000 0.873 50 R HN 0.537 nan 8.270 nan 0.000 0.456 51 F N 0.746 120.704 119.950 0.014 0.000 2.187 51 F HA 0.011 4.537 4.527 -0.002 0.000 0.295 51 F C 2.170 178.024 175.800 0.090 0.000 1.091 51 F CA 1.203 59.219 58.000 0.027 0.000 1.308 51 F CB -0.104 38.879 39.000 -0.028 0.000 1.030 51 F HN -0.111 nan 8.300 nan 0.000 0.487 52 R N 0.292 120.817 120.500 0.042 0.000 2.066 52 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 52 R C 2.049 178.344 176.300 -0.008 0.000 1.131 52 R CA 1.481 57.580 56.100 -0.002 0.000 0.955 52 R CB -0.409 29.930 30.300 0.066 0.000 0.851 52 R HN 0.199 nan 8.270 nan 0.000 0.432 53 K N 0.116 120.524 120.400 0.012 0.000 2.515 53 K HA -0.066 4.253 4.320 -0.002 0.000 0.196 53 K C 1.790 178.378 176.600 -0.021 0.000 1.038 53 K CA 0.737 57.023 56.287 -0.002 0.000 0.967 53 K CB 0.120 32.630 32.500 0.017 0.000 0.780 53 K HN 0.210 nan 8.250 nan 0.000 0.483 54 M N -0.749 118.832 119.600 -0.032 0.000 2.718 54 M HA 0.015 4.494 4.480 -0.002 0.000 0.259 54 M C 1.704 177.957 176.300 -0.079 0.000 1.240 54 M CA 0.646 55.927 55.300 -0.032 0.000 1.210 54 M CB 0.046 32.660 32.600 0.023 0.000 1.281 54 M HN 0.036 nan 8.290 nan 0.000 0.515 55 F N 1.892 121.636 119.950 -0.343 0.000 2.046 55 F HA -0.202 4.324 4.527 -0.002 0.000 0.297 55 F C 1.942 177.624 175.800 -0.198 0.000 1.123 55 F CA 2.291 60.073 58.000 -0.364 0.000 1.199 55 F CB -0.625 37.996 39.000 -0.632 0.000 0.972 55 F HN 0.212 nan 8.300 nan 0.000 0.474 56 E N 0.066 120.021 120.200 -0.408 0.000 2.023 56 E HA -0.294 4.055 4.350 -0.002 0.000 0.196 56 E C 2.354 178.779 176.600 -0.292 0.000 1.003 56 E CA 1.355 57.509 56.400 -0.409 0.000 0.809 56 E CB -0.486 29.119 29.700 -0.158 0.000 0.755 56 E HN 0.333 nan 8.360 nan 0.000 0.449 57 R N 0.979 121.374 120.500 -0.175 0.000 2.294 57 R HA -0.204 4.135 4.340 -0.002 0.000 0.250 57 R C 1.292 177.514 176.300 -0.130 0.000 1.181 57 R CA 1.344 57.372 56.100 -0.120 0.000 1.016 57 R CB 0.008 30.263 30.300 -0.075 0.000 0.869 57 R HN 0.160 nan 8.270 nan 0.000 0.476 58 Q N 0.486 120.175 119.800 -0.185 0.000 2.333 58 Q HA 0.205 4.544 4.340 -0.002 0.000 0.365 58 Q C -1.018 174.862 176.000 -0.200 0.000 0.882 58 Q CA -0.301 55.410 55.803 -0.153 0.000 1.124 58 Q CB 0.387 29.050 28.738 -0.124 0.000 1.345 58 Q HN 0.234 nan 8.270 nan 0.000 0.409 74 I N -1.860 118.831 120.570 0.200 0.000 4.102 74 I HA 0.286 4.455 4.170 -0.002 0.000 0.325 74 I C 1.366 177.641 176.117 0.264 0.000 1.471 74 I CA 0.930 62.350 61.300 0.199 0.000 1.133 74 I CB 0.363 38.482 38.000 0.198 0.000 1.184 74 I HN 0.096 nan 8.210 nan 0.000 0.451 75 T N -3.814 110.924 114.554 0.307 0.000 3.129 75 T HA 0.192 4.541 4.350 -0.002 0.000 0.251 75 T C 1.148 175.998 174.700 0.251 0.000 1.117 75 T CA 1.015 63.343 62.100 0.381 0.000 1.034 75 T CB -0.423 68.621 68.868 0.293 0.000 0.968 75 T HN 0.309 nan 8.240 nan 0.000 0.526 76 T N 1.407 116.081 114.554 0.201 0.000 3.111 76 T HA 0.368 4.717 4.350 -0.002 0.000 0.236 76 T C 1.735 176.522 174.700 0.145 0.000 0.984 76 T CA 0.043 62.239 62.100 0.161 0.000 1.195 76 T CB -0.197 68.763 68.868 0.152 0.000 0.929 76 T HN 0.196 nan 8.240 nan 0.000 0.431 77 L N 1.264 122.583 121.223 0.160 0.000 2.141 77 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 77 L C 2.393 179.299 176.870 0.060 0.000 1.094 77 L CA 0.731 55.637 54.840 0.110 0.000 0.763 77 L CB -0.494 41.623 42.059 0.097 0.000 0.908 77 L HN 0.204 nan 8.230 nan 0.000 0.437 78 L N 0.642 121.904 121.223 0.064 0.000 2.072 78 L HA -0.001 4.338 4.340 -0.002 0.000 0.205 78 L C -0.447 176.389 176.870 -0.056 0.000 1.079 78 L CA 1.855 56.683 54.840 -0.020 0.000 0.752 78 L CB -1.415 40.572 42.059 -0.120 0.000 0.906 78 L HN 0.025 nan 8.230 nan 0.000 0.436 79 P HA -0.150 nan 4.420 nan 0.000 0.215 79 P C 1.301 178.598 177.300 -0.005 0.000 1.157 79 P CA 1.723 64.820 63.100 -0.004 0.000 0.863 79 P CB -0.017 31.707 31.700 0.040 0.000 0.787 80 K N -1.288 119.123 120.400 0.018 0.000 2.147 80 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 80 K C 2.123 178.717 176.600 -0.010 0.000 1.049 80 K CA 1.127 57.424 56.287 0.016 0.000 0.936 80 K CB -0.443 32.081 32.500 0.040 0.000 0.722 80 K HN 0.099 nan 8.250 nan 0.000 0.446 81 M N 0.871 120.457 119.600 -0.024 0.000 2.123 81 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 81 M C 2.044 178.297 176.300 -0.078 0.000 1.069 81 M CA 1.438 56.707 55.300 -0.052 0.000 1.133 81 M CB -0.310 32.261 32.600 -0.049 0.000 1.356 81 M HN 0.111 nan 8.290 nan 0.000 0.415 82 I N -0.123 120.401 120.570 -0.077 0.000 2.423 82 I HA -0.265 3.903 4.170 -0.002 0.000 0.254 82 I C 2.380 178.448 176.117 -0.083 0.000 1.151 82 I CA 0.824 62.069 61.300 -0.092 0.000 1.421 82 I CB -0.718 37.229 38.000 -0.088 0.000 1.079 82 I HN 0.205 nan 8.210 nan 0.000 0.431 83 A N 1.278 124.067 122.820 -0.051 0.000 1.821 83 A HA -0.191 4.128 4.320 -0.002 0.000 0.215 83 A C 2.370 179.934 177.584 -0.034 0.000 1.216 83 A CA 1.275 53.297 52.037 -0.025 0.000 0.615 83 A CB -0.650 18.348 19.000 -0.003 0.000 0.862 83 A HN 0.183 nan 8.150 nan 0.000 0.450 84 R N -0.197 120.285 120.500 -0.030 0.000 2.159 84 R HA -0.207 4.132 4.340 -0.002 0.000 0.252 84 R C 1.943 178.209 176.300 -0.057 0.000 1.144 84 R CA 1.929 58.017 56.100 -0.019 0.000 0.961 84 R CB -1.224 29.048 30.300 -0.046 0.000 0.877 84 R HN 0.728 nan 8.270 nan 0.000 0.444 85 I N 0.951 121.411 120.570 -0.184 0.000 2.567 85 I HA -0.249 3.920 4.170 -0.002 0.000 0.257 85 I C 1.640 177.368 176.117 -0.648 0.000 1.184 85 I CA 0.985 62.026 61.300 -0.432 0.000 1.451 85 I CB -0.304 37.409 38.000 -0.477 0.000 1.089 85 I HN 0.159 nan 8.210 nan 0.000 0.441 86 N N 0.419 118.976 118.700 -0.239 0.000 2.439 86 N HA -0.067 4.672 4.740 -0.002 0.000 0.176 86 N C 1.332 176.921 175.510 0.132 0.000 1.029 86 N CA 0.803 53.840 53.050 -0.021 0.000 0.886 86 N CB -0.052 38.463 38.487 0.047 0.000 1.057 86 N HN 0.231 nan 8.380 nan 0.000 0.437 87 D N 0.245 120.709 120.400 0.107 0.000 2.078 87 D HA -0.154 4.485 4.640 -0.002 0.000 0.193 87 D C 1.570 178.006 176.300 0.226 0.000 0.990 87 D CA 0.868 54.955 54.000 0.146 0.000 0.827 87 D CB -0.320 40.555 40.800 0.125 0.000 0.975 87 D HN 0.282 nan 8.370 nan 0.000 0.451 88 W N 0.477 121.816 121.300 0.066 0.000 2.363 88 W HA -0.189 4.470 4.660 -0.002 0.000 0.296 88 W C 1.798 178.523 176.519 0.344 0.000 1.212 88 W CA 0.951 58.383 57.345 0.144 0.000 1.260 88 W CB -0.379 29.125 29.460 0.073 0.000 1.131 88 W HN -0.136 nan 8.180 nan 0.000 0.530 89 F N 0.758 120.872 119.950 0.273 0.000 2.087 89 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 89 F C 2.441 178.366 175.800 0.208 0.000 1.100 89 F CA 2.244 60.363 58.000 0.199 0.000 1.226 89 F CB -1.367 37.722 39.000 0.148 0.000 0.983 89 F HN 0.075 nan 8.300 nan 0.000 0.479 90 E N -0.658 119.714 120.200 0.287 0.000 2.415 90 E HA -0.053 4.296 4.350 -0.002 0.000 0.197 90 E C 1.875 178.473 176.600 -0.005 0.000 1.007 90 E CA 0.119 56.583 56.400 0.107 0.000 0.890 90 E CB 0.123 29.883 29.700 0.100 0.000 0.891 90 E HN 0.391 nan 8.360 nan 0.000 0.496 91 E N 0.008 120.207 120.200 -0.002 0.000 2.058 91 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 91 E C 2.045 178.548 176.600 -0.161 0.000 0.997 91 E CA 1.612 57.983 56.400 -0.048 0.000 0.801 91 E CB 0.089 29.794 29.700 0.009 0.000 0.746 91 E HN 0.131 nan 8.360 nan 0.000 0.450 92 V N 1.601 121.315 119.914 -0.333 0.000 2.261 92 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 92 V C 2.013 177.864 176.094 -0.404 0.000 1.047 92 V CA 1.675 63.697 62.300 -0.465 0.000 1.015 92 V CB -0.429 30.885 31.823 -0.849 0.000 0.642 92 V HN 0.198 nan 8.190 nan 0.000 0.446 93 K N 0.382 120.538 120.400 -0.407 0.000 2.588 93 K HA -0.153 4.166 4.320 -0.002 0.000 0.196 93 K C 1.803 178.289 176.600 -0.191 0.000 1.044 93 K CA 0.845 56.946 56.287 -0.310 0.000 0.934 93 K CB -0.504 31.885 32.500 -0.185 0.000 0.773 93 K HN 0.515 nan 8.250 nan 0.000 0.489 94 A N 1.689 124.414 122.820 -0.158 0.000 2.325 94 A HA -0.185 4.134 4.320 -0.002 0.000 0.212 94 A C 0.358 177.882 177.584 -0.100 0.000 1.222 94 A CA 1.128 53.104 52.037 -0.101 0.000 0.718 94 A CB -0.594 18.357 19.000 -0.080 0.000 0.764 94 A HN 0.453 nan 8.150 nan 0.000 0.503 95 K N -1.689 118.632 120.400 -0.132 0.000 3.069 95 K HA -0.173 4.146 4.320 -0.002 0.000 0.267 95 K C -0.299 176.243 176.600 -0.097 0.000 1.082 95 K CA 0.857 57.074 56.287 -0.116 0.000 0.782 95 K CB -0.983 31.465 32.500 -0.086 0.000 1.230 95 K HN 0.514 nan 8.250 nan 0.000 0.488 96 R N -0.692 119.745 120.500 -0.105 0.000 2.596 96 R HA 0.208 4.547 4.340 -0.002 0.000 0.267 96 R C 1.615 177.865 176.300 -0.083 0.000 1.026 96 R CA 0.156 56.208 56.100 -0.080 0.000 1.087 96 R CB 0.588 30.848 30.300 -0.067 0.000 1.132 96 R HN 0.243 nan 8.270 nan 0.000 0.531 97 G N 0.989 109.752 108.800 -0.061 0.000 2.621 97 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.215 97 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.215 97 G C 0.043 174.910 174.900 -0.054 0.000 1.127 97 G CA 0.836 45.903 45.100 -0.055 0.000 0.747 97 G HN 0.496 nan 8.290 nan 0.000 0.561 98 K N -0.312 120.050 120.400 -0.064 0.000 2.471 98 K HA 0.593 4.912 4.320 -0.002 0.000 0.252 98 K C -0.887 175.669 176.600 -0.073 0.000 0.938 98 K CA -0.955 55.302 56.287 -0.049 0.000 0.796 98 K CB 2.097 34.583 32.500 -0.022 0.000 1.161 98 K HN -0.084 nan 8.250 nan 0.000 0.425 99 R N 2.996 123.462 120.500 -0.058 0.000 2.338 99 R HA 0.347 4.686 4.340 -0.002 0.000 0.317 99 R C -2.290 174.031 176.300 0.035 0.000 0.968 99 R CA -1.760 54.299 56.100 -0.068 0.000 0.849 99 R CB 1.246 31.496 30.300 -0.084 0.000 1.128 99 R HN 0.566 nan 8.270 nan 0.000 0.448 100 P HA 0.099 nan 4.420 nan 0.000 0.272 100 P C 0.309 177.721 177.300 0.186 0.000 1.240 100 P CA -0.289 62.928 63.100 0.195 0.000 0.791 100 P CB 0.648 32.564 31.700 0.360 0.000 0.978 101 T N -0.452 114.158 114.554 0.094 0.000 3.163 101 T HA 0.065 4.414 4.350 -0.002 0.000 0.260 101 T C 1.201 175.972 174.700 0.119 0.000 1.156 101 T CA 1.150 63.278 62.100 0.046 0.000 1.072 101 T CB -0.264 68.494 68.868 -0.184 0.000 0.937 101 T HN 0.494 nan 8.240 nan 0.000 0.528 102 A N -0.881 122.067 122.820 0.213 0.000 2.469 102 A HA 0.488 4.807 4.320 -0.002 0.000 0.245 102 A C 1.306 179.126 177.584 0.393 0.000 1.221 102 A CA -0.451 51.731 52.037 0.242 0.000 0.946 102 A CB -0.328 18.745 19.000 0.123 0.000 1.049 102 A HN 0.390 nan 8.150 nan 0.000 0.529 103 F N 0.490 120.625 119.950 0.307 0.000 2.098 103 F HA -0.121 4.405 4.527 -0.002 0.000 0.294 103 F C 2.444 178.322 175.800 0.131 0.000 1.107 103 F CA 2.343 60.482 58.000 0.231 0.000 1.234 103 F CB 0.042 39.076 39.000 0.058 0.000 1.002 103 F HN 0.371 nan 8.300 nan 0.000 0.472 104 Q N -0.840 119.119 119.800 0.265 0.000 2.291 104 Q HA -0.176 4.163 4.340 -0.002 0.000 0.205 104 Q C 2.072 178.027 176.000 -0.075 0.000 0.970 104 Q CA 1.298 57.126 55.803 0.042 0.000 0.876 104 Q CB -0.225 28.457 28.738 -0.093 0.000 0.935 104 Q HN 0.424 nan 8.270 nan 0.000 0.455 105 F N 0.201 120.135 119.950 -0.027 0.000 2.113 105 F HA -0.196 4.330 4.527 -0.002 0.000 0.297 105 F C 1.940 177.779 175.800 0.065 0.000 1.103 105 F CA 1.095 59.056 58.000 -0.065 0.000 1.248 105 F CB -0.099 38.758 39.000 -0.239 0.000 0.999 105 F HN 0.068 nan 8.300 nan 0.000 0.475 106 L N -0.755 120.606 121.223 0.230 0.000 2.095 106 L HA -0.173 4.166 4.340 -0.002 0.000 0.204 106 L C 2.461 179.387 176.870 0.093 0.000 1.080 106 L CA 1.011 55.977 54.840 0.210 0.000 0.759 106 L CB -0.891 41.331 42.059 0.270 0.000 0.914 106 L HN 0.184 nan 8.230 nan 0.000 0.439 107 Q N 0.919 120.635 119.800 -0.140 0.000 2.028 107 Q HA -0.335 4.004 4.340 -0.002 0.000 0.213 107 Q C 1.791 177.692 176.000 -0.165 0.000 1.017 107 Q CA 2.412 58.026 55.803 -0.315 0.000 0.875 107 Q CB -0.126 28.468 28.738 -0.240 0.000 0.962 107 Q HN 0.430 nan 8.270 nan 0.000 0.413 108 E N -0.248 119.917 120.200 -0.058 0.000 2.416 108 E HA 0.093 4.442 4.350 -0.002 0.000 0.189 108 E C -0.499 176.119 176.600 0.030 0.000 1.091 108 E CA -0.323 56.062 56.400 -0.025 0.000 0.889 108 E CB 0.092 29.779 29.700 -0.021 0.000 1.015 108 E HN 0.333 nan 8.360 nan 0.000 0.479 109 I N 1.926 122.540 120.570 0.074 0.000 2.365 109 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 109 I C 0.194 176.398 176.117 0.144 0.000 1.004 109 I CA -0.544 60.831 61.300 0.124 0.000 1.311 109 I CB 1.311 39.418 38.000 0.178 0.000 1.401 109 I HN -0.160 nan 8.210 nan 0.000 0.491 110 K N 8.237 128.709 120.400 0.120 0.000 2.383 110 K HA 0.140 4.459 4.320 -0.002 0.000 0.286 110 K C -1.458 175.228 176.600 0.144 0.000 1.051 110 K CA -1.298 55.064 56.287 0.126 0.000 0.974 110 K CB 0.693 33.240 32.500 0.079 0.000 0.968 110 K HN 0.386 nan 8.250 nan 0.000 0.475 111 P HA -0.223 nan 4.420 nan 0.000 0.220 111 P C 0.302 177.621 177.300 0.032 0.000 1.144 111 P CA 1.239 64.397 63.100 0.097 0.000 0.800 111 P CB 0.351 32.070 31.700 0.031 0.000 0.772 112 E N 0.614 120.830 120.200 0.027 0.000 2.097 112 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 112 E C 2.138 178.737 176.600 -0.001 0.000 1.000 112 E CA 1.725 58.106 56.400 -0.031 0.000 0.804 112 E CB -1.124 28.556 29.700 -0.034 0.000 0.740 112 E HN 0.322 nan 8.360 nan 0.000 0.454 113 A N 1.322 124.182 122.820 0.067 0.000 1.843 113 A HA -0.051 4.268 4.320 -0.002 0.000 0.213 113 A C 2.674 180.335 177.584 0.129 0.000 1.202 113 A CA 1.197 53.316 52.037 0.135 0.000 0.607 113 A CB -0.872 18.222 19.000 0.156 0.000 0.847 113 A HN 0.089 nan 8.150 nan 0.000 0.445 114 V N 0.381 120.354 119.914 0.098 0.000 2.233 114 V HA -0.414 3.705 4.120 -0.002 0.000 0.256 114 V C 3.024 179.135 176.094 0.027 0.000 1.069 114 V CA 2.655 64.993 62.300 0.064 0.000 1.054 114 V CB -1.490 30.365 31.823 0.054 0.000 0.664 114 V HN 0.645 nan 8.190 nan 0.000 0.453 115 A N -2.006 120.817 122.820 0.006 0.000 2.024 115 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 115 A C 2.084 179.709 177.584 0.067 0.000 1.164 115 A CA 2.168 54.201 52.037 -0.006 0.000 0.643 115 A CB -0.616 18.360 19.000 -0.040 0.000 0.806 115 A HN 0.671 nan 8.150 nan 0.000 0.451 116 Y N 0.261 120.521 120.300 -0.067 0.000 2.138 116 Y HA -0.010 4.539 4.550 -0.002 0.000 0.286 116 Y C 2.025 177.892 175.900 -0.055 0.000 1.115 116 Y CA 1.084 59.147 58.100 -0.060 0.000 1.105 116 Y CB -0.469 37.961 38.460 -0.050 0.000 1.004 116 Y HN 0.221 nan 8.280 nan 0.000 0.494 117 I N -0.257 120.328 120.570 0.025 0.000 2.479 117 I HA -0.368 3.801 4.170 -0.002 0.000 0.258 117 I C 1.723 177.763 176.117 -0.129 0.000 1.165 117 I CA 1.802 63.037 61.300 -0.109 0.000 1.422 117 I CB -0.606 37.367 38.000 -0.044 0.000 1.087 117 I HN 0.300 nan 8.210 nan 0.000 0.441 118 T N 0.490 114.994 114.554 -0.083 0.000 2.976 118 T HA 0.125 4.474 4.350 -0.002 0.000 0.257 118 T C 1.890 176.527 174.700 -0.105 0.000 1.051 118 T CA 0.717 62.762 62.100 -0.091 0.000 1.141 118 T CB 0.054 68.877 68.868 -0.075 0.000 0.881 118 T HN 0.246 nan 8.240 nan 0.000 0.461 119 I N 0.971 121.484 120.570 -0.096 0.000 2.286 119 I HA -0.056 4.112 4.170 -0.002 0.000 0.245 119 I C 2.575 178.622 176.117 -0.116 0.000 1.104 119 I CA 1.079 62.326 61.300 -0.087 0.000 1.397 119 I CB -0.291 37.687 38.000 -0.037 0.000 1.072 119 I HN 0.137 nan 8.210 nan 0.000 0.417 120 K N 0.797 121.064 120.400 -0.221 0.000 2.057 120 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 120 K C 2.057 178.538 176.600 -0.199 0.000 1.049 120 K CA 1.854 57.984 56.287 -0.262 0.000 0.931 120 K CB 0.012 32.201 32.500 -0.518 0.000 0.714 120 K HN 0.214 nan 8.250 nan 0.000 0.440 121 T N -0.083 114.347 114.554 -0.207 0.000 2.851 121 T HA -0.063 4.286 4.350 -0.002 0.000 0.262 121 T C 1.682 176.288 174.700 -0.155 0.000 1.043 121 T CA 1.584 63.561 62.100 -0.205 0.000 1.140 121 T CB -0.278 68.470 68.868 -0.199 0.000 0.872 121 T HN 0.313 nan 8.240 nan 0.000 0.446 122 T N 2.649 117.133 114.554 -0.118 0.000 2.803 122 T HA 0.007 4.355 4.350 -0.002 0.000 0.269 122 T C 1.905 176.571 174.700 -0.056 0.000 1.052 122 T CA 0.922 62.968 62.100 -0.090 0.000 1.136 122 T CB -0.386 68.430 68.868 -0.087 0.000 0.864 122 T HN 0.243 nan 8.240 nan 0.000 0.467 123 L N 0.396 121.611 121.223 -0.014 0.000 2.095 123 L HA 0.097 4.435 4.340 -0.002 0.000 0.204 123 L C 3.062 179.947 176.870 0.024 0.000 1.080 123 L CA 0.845 55.747 54.840 0.103 0.000 0.759 123 L CB -0.673 41.564 42.059 0.296 0.000 0.914 123 L HN 0.214 nan 8.230 nan 0.000 0.439 124 A N -0.701 122.012 122.820 -0.178 0.000 1.873 124 A HA -0.304 4.014 4.320 -0.002 0.000 0.218 124 A C 2.413 179.856 177.584 -0.234 0.000 1.193 124 A CA 2.144 53.937 52.037 -0.407 0.000 0.629 124 A CB -1.439 17.304 19.000 -0.429 0.000 0.826 124 A HN 0.525 nan 8.150 nan 0.000 0.447 125 C N -1.319 117.880 119.300 -0.168 0.000 2.410 125 C HA -0.045 4.414 4.460 -0.002 0.000 0.281 125 C C 2.329 177.271 174.990 -0.081 0.000 1.318 125 C CA 1.094 60.038 59.018 -0.123 0.000 1.776 125 C CB -1.512 26.162 27.740 -0.111 0.000 1.942 125 C HN 0.545 nan 8.230 nan 0.000 0.508 126 L N 0.248 121.441 121.223 -0.051 0.000 2.622 126 L HA -0.021 4.318 4.340 -0.002 0.000 0.233 126 L C 2.365 179.229 176.870 -0.010 0.000 1.156 126 L CA 1.353 56.181 54.840 -0.022 0.000 0.866 126 L CB -0.802 41.260 42.059 0.005 0.000 0.980 126 L HN 0.305 nan 8.230 nan 0.000 0.448 127 T N -2.030 112.505 114.554 -0.032 0.000 2.777 127 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 127 T C 1.138 175.819 174.700 -0.032 0.000 1.040 127 T CA 0.857 62.942 62.100 -0.025 0.000 1.141 127 T CB -0.068 68.747 68.868 -0.088 0.000 0.868 127 T HN 0.286 nan 8.240 nan 0.000 0.444 128 S N 1.231 116.901 115.700 -0.051 0.000 2.507 128 S HA 0.308 4.776 4.470 -0.002 0.000 0.299 128 S C 1.113 175.688 174.600 -0.041 0.000 1.214 128 S CA -0.215 57.957 58.200 -0.047 0.000 1.137 128 S CB 0.160 63.327 63.200 -0.055 0.000 1.009 128 S HN 0.416 nan 8.310 nan 0.000 0.512 129 A N 3.918 126.716 122.820 -0.037 0.000 2.259 129 A HA 0.117 4.436 4.320 -0.002 0.000 0.208 129 A C 1.395 178.951 177.584 -0.047 0.000 1.201 129 A CA 0.646 52.657 52.037 -0.043 0.000 0.824 129 A CB -0.228 18.748 19.000 -0.039 0.000 0.838 129 A HN 0.838 nan 8.150 nan 0.000 0.485 130 D N -0.179 120.196 120.400 -0.041 0.000 2.429 130 D HA 0.010 4.649 4.640 -0.002 0.000 0.242 130 D C 0.396 176.674 176.300 -0.038 0.000 1.076 130 D CA 0.475 54.452 54.000 -0.038 0.000 0.955 130 D CB 0.129 40.911 40.800 -0.030 0.000 1.076 130 D HN 0.239 nan 8.370 nan 0.000 0.448 131 N N -0.691 117.987 118.700 -0.037 0.000 2.314 131 N HA 0.274 5.013 4.740 -0.002 0.000 0.294 131 N C -1.530 173.956 175.510 -0.040 0.000 1.029 131 N CA -0.065 52.964 53.050 -0.035 0.000 0.845 131 N CB 1.702 40.172 38.487 -0.029 0.000 1.321 131 N HN 0.198 nan 8.380 nan 0.000 0.481 132 T N -0.908 113.623 114.554 -0.037 0.000 4.076 132 T HA 0.207 4.556 4.350 -0.002 0.000 0.222 132 T C -0.423 174.259 174.700 -0.030 0.000 1.008 132 T CA -0.508 61.569 62.100 -0.038 0.000 1.486 132 T CB -0.457 68.387 68.868 -0.041 0.000 0.828 132 T HN 0.199 nan 8.240 nan 0.000 0.625 133 T N 1.708 116.247 114.554 -0.027 0.000 2.882 133 T HA 0.348 4.697 4.350 -0.002 0.000 0.287 133 T C 1.845 176.533 174.700 -0.021 0.000 0.992 133 T CA -0.493 61.596 62.100 -0.018 0.000 1.076 133 T CB 1.559 70.420 68.868 -0.013 0.000 0.961 133 T HN 0.190 nan 8.240 nan 0.000 0.490 134 V N 2.956 122.861 119.914 -0.015 0.000 2.311 134 V HA -0.311 3.808 4.120 -0.002 0.000 0.256 134 V C 2.700 178.779 176.094 -0.025 0.000 1.077 134 V CA 2.200 64.490 62.300 -0.018 0.000 1.067 134 V CB -0.716 31.107 31.823 -0.000 0.000 0.659 134 V HN 0.923 nan 8.190 nan 0.000 0.451 135 Q N -0.496 119.294 119.800 -0.018 0.000 2.096 135 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 135 Q C 2.234 178.214 176.000 -0.034 0.000 0.982 135 Q CA 2.076 57.864 55.803 -0.025 0.000 0.850 135 Q CB -0.250 28.479 28.738 -0.014 0.000 0.901 135 Q HN 0.676 nan 8.270 nan 0.000 0.422 136 A N -0.043 122.757 122.820 -0.034 0.000 1.825 136 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 136 A C 2.223 179.773 177.584 -0.058 0.000 1.206 136 A CA 1.587 53.598 52.037 -0.043 0.000 0.609 136 A CB -1.108 17.868 19.000 -0.041 0.000 0.851 136 A HN 0.291 nan 8.150 nan 0.000 0.445 137 V N 0.267 120.146 119.914 -0.058 0.000 2.277 137 V HA -0.360 3.759 4.120 -0.002 0.000 0.253 137 V C 3.048 179.098 176.094 -0.073 0.000 1.067 137 V CA 2.453 64.711 62.300 -0.070 0.000 1.047 137 V CB -1.519 30.267 31.823 -0.062 0.000 0.649 137 V HN 0.656 nan 8.190 nan 0.000 0.447 138 A N -0.986 121.796 122.820 -0.063 0.000 1.902 138 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 138 A C 2.534 180.080 177.584 -0.064 0.000 1.181 138 A CA 2.314 54.311 52.037 -0.067 0.000 0.623 138 A CB -0.792 18.168 19.000 -0.066 0.000 0.818 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 S N -0.823 114.841 115.700 -0.060 0.000 2.406 139 S HA 0.065 4.533 4.470 -0.002 0.000 0.228 139 S C 2.114 176.675 174.600 -0.066 0.000 1.020 139 S CA 1.285 59.454 58.200 -0.051 0.000 0.965 139 S CB -0.476 62.699 63.200 -0.042 0.000 0.798 139 S HN 0.764 nan 8.310 nan 0.000 0.488 140 A N 2.070 124.839 122.820 -0.086 0.000 1.841 140 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 140 A C 2.024 179.532 177.584 -0.128 0.000 1.199 140 A CA 1.753 53.719 52.037 -0.119 0.000 0.621 140 A CB -1.084 17.838 19.000 -0.130 0.000 0.835 140 A HN 0.587 nan 8.150 nan 0.000 0.445 141 I N -0.098 120.404 120.570 -0.112 0.000 2.248 141 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 141 I C 2.650 178.727 176.117 -0.066 0.000 1.107 141 I CA 1.120 62.359 61.300 -0.102 0.000 1.373 141 I CB -0.822 37.129 38.000 -0.083 0.000 1.055 141 I HN 0.459 nan 8.210 nan 0.000 0.418 142 G N 0.682 109.459 108.800 -0.038 0.000 2.514 142 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.217 142 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.217 142 G C 1.760 176.632 174.900 -0.046 0.000 1.198 142 G CA 0.901 46.018 45.100 0.028 0.000 0.780 142 G HN 0.293 nan 8.290 nan 0.000 0.565 143 R N 0.650 121.086 120.500 -0.107 0.000 2.103 143 R HA -0.107 4.232 4.340 -0.002 0.000 0.242 143 R C 2.876 179.044 176.300 -0.220 0.000 1.142 143 R CA 1.660 57.648 56.100 -0.188 0.000 0.960 143 R CB -0.455 29.742 30.300 -0.172 0.000 0.858 143 R HN 0.332 nan 8.270 nan 0.000 0.439 144 A N 1.633 124.346 122.820 -0.178 0.000 1.841 144 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 144 A C 2.078 179.613 177.584 -0.082 0.000 1.199 144 A CA 1.539 53.479 52.037 -0.161 0.000 0.621 144 A CB -0.615 18.268 19.000 -0.194 0.000 0.835 144 A HN 0.297 nan 8.150 nan 0.000 0.445 145 I N 0.346 120.888 120.570 -0.046 0.000 2.229 145 I HA -0.320 3.849 4.170 -0.002 0.000 0.250 145 I C 2.411 178.515 176.117 -0.022 0.000 1.096 145 I CA 2.255 63.587 61.300 0.053 0.000 1.358 145 I CB -1.551 36.553 38.000 0.172 0.000 1.047 145 I HN 0.651 nan 8.210 nan 0.000 0.422 146 E N 0.845 120.820 120.200 -0.376 0.000 2.047 146 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 146 E C 1.742 178.230 176.600 -0.188 0.000 0.987 146 E CA 1.306 57.302 56.400 -0.673 0.000 0.799 146 E CB 0.116 28.948 29.700 -1.447 0.000 0.752 146 E HN 0.429 nan 8.360 nan 0.000 0.449 147 D N 0.644 121.021 120.400 -0.038 0.000 2.106 147 D HA -0.229 4.410 4.640 -0.002 0.000 0.191 147 D C 1.898 178.406 176.300 0.348 0.000 0.997 147 D CA 1.509 55.659 54.000 0.250 0.000 0.834 147 D CB -0.449 40.515 40.800 0.273 0.000 0.956 147 D HN 0.216 nan 8.370 nan 0.000 0.448 148 E N 1.431 121.817 120.200 0.309 0.000 2.033 148 E HA -0.206 4.143 4.350 -0.002 0.000 0.199 148 E C 1.931 178.597 176.600 0.109 0.000 1.011 148 E CA 1.963 58.490 56.400 0.212 0.000 0.815 148 E CB -0.627 29.235 29.700 0.271 0.000 0.755 148 E HN 0.161 nan 8.360 nan 0.000 0.451 149 A N 0.786 123.672 122.820 0.109 0.000 1.870 149 A HA -0.326 3.993 4.320 -0.002 0.000 0.219 149 A C 2.418 180.004 177.584 0.002 0.000 1.224 149 A CA 2.763 54.859 52.037 0.099 0.000 0.650 149 A CB -0.946 18.169 19.000 0.192 0.000 0.836 149 A HN 0.351 nan 8.150 nan 0.000 0.454 150 R N -2.141 118.316 120.500 -0.070 0.000 2.235 150 R HA 0.010 4.349 4.340 -0.002 0.000 0.213 150 R C 0.251 176.156 176.300 -0.658 0.000 1.059 150 R CA 1.154 57.046 56.100 -0.347 0.000 0.997 150 R CB -0.156 29.853 30.300 -0.486 0.000 0.884 150 R HN 0.501 nan 8.270 nan 0.000 0.462 151 F N -1.888 118.008 119.950 -0.090 0.000 2.735 151 F HA 0.392 4.918 4.527 -0.002 0.000 0.308 151 F C 1.641 177.326 175.800 -0.190 0.000 1.112 151 F CA -0.226 57.685 58.000 -0.148 0.000 1.235 151 F CB 0.861 39.733 39.000 -0.214 0.000 1.027 151 F HN 0.026 nan 8.300 nan 0.000 0.528 152 G N 0.265 109.042 108.800 -0.039 0.000 2.509 152 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.218 152 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.218 152 G C 1.819 176.696 174.900 -0.038 0.000 1.124 152 G CA 0.498 45.571 45.100 -0.045 0.000 0.776 152 G HN 0.249 nan 8.290 nan 0.000 0.547 153 R N -0.435 120.041 120.500 -0.041 0.000 2.062 153 R HA 0.291 4.630 4.340 -0.002 0.000 0.218 153 R C 2.457 178.747 176.300 -0.018 0.000 1.161 153 R CA 0.203 56.286 56.100 -0.028 0.000 0.994 153 R CB -0.349 29.931 30.300 -0.034 0.000 0.888 153 R HN 0.259 nan 8.270 nan 0.000 0.442 154 I N 1.382 121.945 120.570 -0.013 0.000 2.381 154 I HA -0.349 3.820 4.170 -0.002 0.000 0.255 154 I C 2.774 178.901 176.117 0.017 0.000 1.140 154 I CA 1.384 62.691 61.300 0.012 0.000 1.404 154 I CB -0.313 37.718 38.000 0.051 0.000 1.075 154 I HN 0.232 nan 8.210 nan 0.000 0.433 155 R N 1.098 121.589 120.500 -0.016 0.000 2.056 155 R HA -0.213 4.126 4.340 -0.002 0.000 0.227 155 R C 2.248 178.591 176.300 0.072 0.000 1.149 155 R CA 2.012 58.091 56.100 -0.035 0.000 0.937 155 R CB -0.467 29.695 30.300 -0.229 0.000 0.835 155 R HN 0.179 nan 8.270 nan 0.000 0.430 156 D N 0.559 120.975 120.400 0.026 0.000 2.149 156 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 156 D C 1.968 178.279 176.300 0.017 0.000 1.001 156 D CA 1.612 55.630 54.000 0.030 0.000 0.849 156 D CB -0.064 40.740 40.800 0.007 0.000 0.939 156 D HN 0.359 nan 8.370 nan 0.000 0.449 157 L N 0.232 121.459 121.223 0.007 0.000 1.993 157 L HA -0.092 4.247 4.340 -0.002 0.000 0.206 157 L C 2.702 179.562 176.870 -0.016 0.000 1.074 157 L CA 1.254 56.085 54.840 -0.015 0.000 0.746 157 L CB -0.845 41.199 42.059 -0.024 0.000 0.896 157 L HN 0.077 nan 8.230 nan 0.000 0.435 158 E N 0.598 120.807 120.200 0.014 0.000 2.169 158 E HA -0.319 4.030 4.350 -0.002 0.000 0.202 158 E C 2.080 178.701 176.600 0.035 0.000 1.016 158 E CA 1.527 57.947 56.400 0.033 0.000 0.817 158 E CB 0.015 29.801 29.700 0.145 0.000 0.736 158 E HN 0.477 nan 8.360 nan 0.000 0.462 159 A N 1.364 124.208 122.820 0.041 0.000 1.841 159 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 159 A C 2.009 179.528 177.584 -0.109 0.000 1.199 159 A CA 2.031 54.030 52.037 -0.063 0.000 0.621 159 A CB -0.560 18.428 19.000 -0.020 0.000 0.835 159 A HN 0.230 nan 8.150 nan 0.000 0.445 160 K N -1.350 118.983 120.400 -0.111 0.000 2.189 160 K HA -0.296 4.023 4.320 -0.002 0.000 0.207 160 K C 1.885 178.374 176.600 -0.184 0.000 1.046 160 K CA 1.685 57.858 56.287 -0.190 0.000 0.928 160 K CB -0.467 31.962 32.500 -0.118 0.000 0.720 160 K HN 0.605 nan 8.250 nan 0.000 0.458 161 H N -1.262 117.673 119.070 -0.226 0.000 2.472 161 H HA -0.077 4.478 4.556 -0.002 0.000 0.296 161 H C 0.040 175.217 175.328 -0.253 0.000 1.120 161 H CA 1.265 57.144 56.048 -0.282 0.000 1.250 161 H CB 0.051 29.582 29.762 -0.385 0.000 1.366 161 H HN 0.105 nan 8.280 nan 0.000 0.524 162 F N -2.144 117.719 119.950 -0.146 0.000 3.194 162 F HA 0.205 4.731 4.527 -0.002 0.000 0.327 162 F C -0.743 175.015 175.800 -0.070 0.000 1.141 162 F CA -1.233 56.691 58.000 -0.127 0.000 0.862 162 F CB 0.687 39.594 39.000 -0.154 0.000 1.447 162 F HN -0.400 nan 8.300 nan 0.000 0.479 163 K N 2.512 122.701 120.400 -0.353 0.000 2.448 163 K HA 0.161 4.480 4.320 -0.002 0.000 0.278 163 K C -0.342 176.318 176.600 0.099 0.000 1.009 163 K CA 0.189 56.485 56.287 0.015 0.000 0.995 163 K CB 0.393 33.244 32.500 0.584 0.000 0.917 163 K HN 0.385 nan 8.250 nan 0.000 0.481 183 M N 3.174 123.018 119.600 0.407 0.000 2.228 183 M HA 0.184 4.663 4.480 -0.002 0.000 0.351 183 M C 0.200 176.728 176.300 0.380 0.000 1.233 183 M CA 0.317 55.801 55.300 0.307 0.000 1.129 183 M CB 0.920 33.523 32.600 0.005 0.000 1.604 183 M HN 0.626 nan 8.290 nan 0.000 0.457 184 Q N 3.322 123.262 119.800 0.233 0.000 2.466 184 Q HA 0.290 4.629 4.340 -0.002 0.000 0.242 184 Q C -0.774 175.288 176.000 0.105 0.000 1.046 184 Q CA -0.353 55.544 55.803 0.155 0.000 0.841 184 Q CB 0.882 29.721 28.738 0.169 0.000 1.193 184 Q HN 0.728 nan 8.270 nan 0.000 0.508 185 V N 4.168 124.091 119.914 0.014 0.000 3.421 185 V HA 0.083 4.202 4.120 -0.002 0.000 0.316 185 V C 0.276 176.368 176.094 -0.003 0.000 1.347 185 V CA 0.058 62.374 62.300 0.026 0.000 1.183 185 V CB 0.697 32.484 31.823 -0.060 0.000 1.092 185 V HN 0.534 nan 8.190 nan 0.000 0.433 186 V N 1.601 121.523 119.914 0.012 0.000 2.614 186 V HA 0.282 4.401 4.120 -0.002 0.000 0.291 186 V C 0.069 176.182 176.094 0.031 0.000 1.049 186 V CA -0.085 62.224 62.300 0.016 0.000 1.038 186 V CB 1.389 33.225 31.823 0.021 0.000 0.980 186 V HN 0.587 nan 8.190 nan 0.000 0.481 187 E N 2.299 122.507 120.200 0.014 0.000 2.369 187 E HA 0.766 5.115 4.350 -0.002 0.000 0.270 187 E C 0.141 176.753 176.600 0.019 0.000 0.909 187 E CA -0.336 56.080 56.400 0.028 0.000 0.775 187 E CB 1.908 31.612 29.700 0.008 0.000 1.270 187 E HN 0.550 nan 8.360 nan 0.000 0.445 188 A N 0.581 123.419 122.820 0.028 0.000 2.419 188 A HA 0.230 4.549 4.320 -0.002 0.000 0.233 188 A C 0.259 177.850 177.584 0.012 0.000 1.217 188 A CA 0.155 52.202 52.037 0.018 0.000 0.944 188 A CB 0.278 19.294 19.000 0.026 0.000 1.025 188 A HN 0.476 nan 8.150 nan 0.000 0.524 189 D N -2.173 118.241 120.400 0.023 0.000 2.116 189 D HA 0.050 4.689 4.640 -0.002 0.000 0.347 189 D C 1.288 177.610 176.300 0.036 0.000 1.045 189 D CA 0.053 54.067 54.000 0.025 0.000 0.885 189 D CB -0.274 40.544 40.800 0.030 0.000 1.654 189 D HN 0.299 nan 8.370 nan 0.000 0.533 190 M N 1.262 120.891 119.600 0.050 0.000 2.706 190 M HA 0.040 4.519 4.480 -0.002 0.000 0.251 190 M C -0.343 175.998 176.300 0.068 0.000 1.070 190 M CA 0.528 55.871 55.300 0.071 0.000 1.073 190 M CB -0.190 32.479 32.600 0.115 0.000 1.449 190 M HN -0.136 nan 8.290 nan 0.000 0.531 191 L N 0.641 121.891 121.223 0.045 0.000 2.410 191 L HA 0.099 4.438 4.340 -0.002 0.000 0.273 191 L C 0.862 177.758 176.870 0.044 0.000 1.144 191 L CA -0.451 54.419 54.840 0.049 0.000 0.863 191 L CB 0.474 42.537 42.059 0.007 0.000 1.140 191 L HN 0.083 nan 8.230 nan 0.000 0.463 192 S N 3.006 118.733 115.700 0.044 0.000 2.558 192 S HA 0.004 4.473 4.470 -0.002 0.000 0.288 192 S C 0.956 175.558 174.600 0.002 0.000 1.318 192 S CA -0.392 57.817 58.200 0.015 0.000 1.056 192 S CB 0.454 63.636 63.200 -0.031 0.000 0.853 192 S HN 0.630 nan 8.310 nan 0.000 0.505 193 K N 3.299 123.728 120.400 0.048 0.000 2.773 193 K HA 0.045 4.364 4.320 -0.002 0.000 0.222 193 K C 1.010 177.667 176.600 0.095 0.000 0.985 193 K CA 0.552 56.906 56.287 0.112 0.000 1.126 193 K CB -0.523 32.106 32.500 0.216 0.000 0.919 193 K HN 0.695 nan 8.250 nan 0.000 0.487 194 G N 0.336 109.050 108.800 -0.143 0.000 3.969 194 G HA2 0.195 4.154 3.960 -0.002 0.000 0.291 194 G HA3 0.195 4.154 3.960 -0.002 0.000 0.291 194 G C 0.596 175.429 174.900 -0.112 0.000 1.016 194 G CA -0.295 44.643 45.100 -0.269 0.000 0.819 194 G HN 0.155 nan 8.290 nan 0.000 0.493 195 L N 0.355 121.549 121.223 -0.048 0.000 2.966 195 L HA 0.383 4.722 4.340 -0.002 0.000 0.262 195 L C 0.384 177.219 176.870 -0.059 0.000 1.165 195 L CA 0.030 54.847 54.840 -0.037 0.000 0.978 195 L CB 0.546 42.598 42.059 -0.011 0.000 1.337 195 L HN 0.073 nan 8.230 nan 0.000 0.563 196 L N 1.965 123.180 121.223 -0.014 0.000 2.387 196 L HA 0.320 4.659 4.340 -0.002 0.000 0.267 196 L C 1.006 177.886 176.870 0.018 0.000 1.197 196 L CA -0.434 54.404 54.840 -0.004 0.000 1.070 196 L CB -0.632 41.447 42.059 0.034 0.000 1.349 196 L HN 0.162 nan 8.230 nan 0.000 0.422 197 G N 1.932 110.718 108.800 -0.023 0.000 2.942 197 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.290 197 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.290 197 G C 0.718 175.660 174.900 0.070 0.000 0.295 197 G CA 0.234 45.337 45.100 0.005 0.000 1.201 197 G HN 0.712 nan 8.290 nan 0.000 0.204 198 G N 1.012 109.868 108.800 0.093 0.000 3.182 198 G HA2 0.491 4.450 3.960 -0.002 0.000 0.167 198 G HA3 0.491 4.450 3.960 -0.002 0.000 0.167 198 G C 0.087 175.081 174.900 0.156 0.000 1.537 198 G CA 0.113 45.295 45.100 0.137 0.000 1.046 198 G HN 0.830 nan 8.290 nan 0.000 0.580 199 E N 0.470 120.787 120.200 0.195 0.000 2.166 199 E HA 0.499 4.848 4.350 -0.002 0.000 0.279 199 E C 0.923 177.649 176.600 0.210 0.000 1.095 199 E CA 0.368 56.892 56.400 0.207 0.000 0.888 199 E CB 0.979 30.796 29.700 0.195 0.000 1.041 199 E HN 0.398 nan 8.360 nan 0.000 0.414 200 A N 4.780 127.723 122.820 0.206 0.000 1.975 200 A HA 0.036 4.354 4.320 -0.002 0.000 0.215 200 A C 0.022 177.612 177.584 0.011 0.000 1.170 200 A CA 0.140 52.239 52.037 0.102 0.000 0.656 200 A CB -0.165 18.906 19.000 0.118 0.000 0.821 200 A HN 0.639 nan 8.150 nan 0.000 0.449 201 W N 1.455 122.789 121.300 0.056 0.000 2.316 201 W HA 0.458 5.117 4.660 -0.002 0.000 0.321 201 W C 0.860 177.396 176.519 0.027 0.000 1.203 201 W CA 0.051 57.416 57.345 0.033 0.000 1.214 201 W CB 0.765 30.236 29.460 0.018 0.000 1.169 201 W HN 0.247 nan 8.180 nan 0.000 0.561 202 S N 0.752 116.533 115.700 0.136 0.000 2.585 202 S HA 0.230 4.699 4.470 -0.002 0.000 0.273 202 S C 0.550 175.236 174.600 0.144 0.000 1.339 202 S CA -0.448 57.785 58.200 0.055 0.000 1.028 202 S CB 1.448 64.614 63.200 -0.056 0.000 0.906 202 S HN 0.421 nan 8.310 nan 0.000 0.528 203 S N -0.073 115.696 115.700 0.115 0.000 2.502 203 S HA 0.164 4.632 4.470 -0.002 0.000 0.228 203 S C 0.091 174.877 174.600 0.309 0.000 1.061 203 S CA -0.496 57.821 58.200 0.196 0.000 0.935 203 S CB -0.323 63.003 63.200 0.210 0.000 0.809 203 S HN 0.739 nan 8.310 nan 0.000 0.510 204 W N 3.339 124.709 121.300 0.118 0.000 2.430 204 W HA 0.036 4.695 4.660 -0.002 0.000 0.346 204 W C 1.035 177.592 176.519 0.063 0.000 1.230 204 W CA -0.353 57.081 57.345 0.147 0.000 1.367 204 W CB -0.353 29.199 29.460 0.153 0.000 1.204 204 W HN 0.285 nan 8.180 nan 0.000 0.599 205 H N 1.786 121.020 119.070 0.273 0.000 2.652 205 H HA -0.013 4.542 4.556 -0.002 0.000 0.349 205 H C 1.238 176.633 175.328 0.112 0.000 1.099 205 H CA 0.157 56.293 56.048 0.147 0.000 1.417 205 H CB 1.298 31.111 29.762 0.084 0.000 1.457 205 H HN 0.219 nan 8.280 nan 0.000 0.568 206 K N 2.928 123.429 120.400 0.169 0.000 2.032 206 K HA -0.190 4.128 4.320 -0.002 0.000 0.209 206 K C 1.868 178.487 176.600 0.031 0.000 1.048 206 K CA 1.869 58.215 56.287 0.098 0.000 0.927 206 K CB -0.126 32.418 32.500 0.073 0.000 0.712 206 K HN 0.707 nan 8.250 nan 0.000 0.441 207 E N 0.196 120.413 120.200 0.027 0.000 2.021 207 E HA -0.271 4.078 4.350 -0.002 0.000 0.200 207 E C 1.432 177.867 176.600 -0.276 0.000 1.015 207 E CA 2.059 58.385 56.400 -0.124 0.000 0.824 207 E CB -0.267 29.411 29.700 -0.037 0.000 0.762 207 E HN 0.347 nan 8.360 nan 0.000 0.454 208 D N 0.164 120.491 120.400 -0.122 0.000 2.160 208 D HA -0.241 4.398 4.640 -0.002 0.000 0.189 208 D C 2.029 178.172 176.300 -0.263 0.000 1.003 208 D CA 1.662 55.526 54.000 -0.227 0.000 0.846 208 D CB -0.956 39.633 40.800 -0.352 0.000 0.949 208 D HN 0.139 nan 8.370 nan 0.000 0.446 209 S N -0.338 115.333 115.700 -0.049 0.000 2.392 209 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 209 S C 2.114 176.689 174.600 -0.042 0.000 1.041 209 S CA 1.001 59.265 58.200 0.106 0.000 1.026 209 S CB -0.375 62.926 63.200 0.168 0.000 0.845 209 S HN 0.247 nan 8.310 nan 0.000 0.465 210 I N 0.611 121.085 120.570 -0.160 0.000 2.252 210 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 210 I C 2.392 178.368 176.117 -0.236 0.000 1.102 210 I CA 1.288 62.463 61.300 -0.210 0.000 1.385 210 I CB -0.491 37.348 38.000 -0.269 0.000 1.064 210 I HN 0.394 nan 8.210 nan 0.000 0.414 211 H N 0.196 119.172 119.070 -0.157 0.000 2.326 211 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 211 H C 2.530 177.723 175.328 -0.225 0.000 1.081 211 H CA 1.463 57.367 56.048 -0.241 0.000 1.334 211 H CB -0.602 29.005 29.762 -0.258 0.000 1.385 211 H HN 0.169 nan 8.280 nan 0.000 0.504 212 V N 0.702 120.569 119.914 -0.079 0.000 2.287 212 V HA -0.219 3.899 4.120 -0.002 0.000 0.248 212 V C 2.780 178.848 176.094 -0.045 0.000 1.053 212 V CA 1.969 64.240 62.300 -0.049 0.000 1.027 212 V CB -1.219 30.618 31.823 0.023 0.000 0.646 212 V HN 0.538 nan 8.190 nan 0.000 0.447 213 G N -0.731 108.042 108.800 -0.044 0.000 2.418 213 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 213 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 213 G C 1.793 176.636 174.900 -0.095 0.000 1.158 213 G CA 1.076 46.140 45.100 -0.060 0.000 0.771 213 G HN 0.383 nan 8.290 nan 0.000 0.545 214 V N 0.666 120.513 119.914 -0.112 0.000 2.407 214 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 214 V C 2.829 178.821 176.094 -0.169 0.000 1.055 214 V CA 2.614 64.839 62.300 -0.125 0.000 1.049 214 V CB -0.297 31.448 31.823 -0.130 0.000 0.662 214 V HN 0.361 nan 8.190 nan 0.000 0.455 215 R N -0.203 120.166 120.500 -0.218 0.000 2.073 215 R HA -0.077 4.262 4.340 -0.002 0.000 0.229 215 R C 2.186 178.308 176.300 -0.297 0.000 1.120 215 R CA 2.434 58.348 56.100 -0.310 0.000 0.967 215 R CB -1.550 28.514 30.300 -0.394 0.000 0.862 215 R HN 0.617 nan 8.270 nan 0.000 0.436 216 C N 0.142 119.314 119.300 -0.214 0.000 2.413 216 C HA -0.040 4.419 4.460 -0.002 0.000 0.276 216 C C 2.550 177.445 174.990 -0.158 0.000 1.236 216 C CA 0.860 59.770 59.018 -0.179 0.000 1.735 216 C CB -1.001 26.671 27.740 -0.113 0.000 2.031 216 C HN 0.520 nan 8.230 nan 0.000 0.474 217 I N 0.901 121.392 120.570 -0.131 0.000 2.194 217 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 217 I C 2.523 178.574 176.117 -0.109 0.000 1.093 217 I CA 1.743 62.978 61.300 -0.108 0.000 1.355 217 I CB -0.753 37.195 38.000 -0.086 0.000 1.046 217 I HN 0.520 nan 8.210 nan 0.000 0.413 218 E N 0.773 120.897 120.200 -0.127 0.000 2.015 218 E HA -0.207 4.141 4.350 -0.002 0.000 0.191 218 E C 2.315 178.836 176.600 -0.132 0.000 0.991 218 E CA 1.293 57.627 56.400 -0.111 0.000 0.802 218 E CB -0.159 29.467 29.700 -0.123 0.000 0.759 218 E HN 0.427 nan 8.360 nan 0.000 0.447 219 M N 0.518 119.994 119.600 -0.207 0.000 2.346 219 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 219 M C 2.336 178.558 176.300 -0.130 0.000 1.064 219 M CA 0.765 55.946 55.300 -0.198 0.000 1.083 219 M CB -0.153 32.277 32.600 -0.282 0.000 1.399 219 M HN 0.142 nan 8.290 nan 0.000 0.435 220 L N 0.697 121.847 121.223 -0.122 0.000 2.027 220 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 220 L C 2.047 178.865 176.870 -0.087 0.000 1.074 220 L CA 1.785 56.563 54.840 -0.103 0.000 0.745 220 L CB -0.385 41.608 42.059 -0.109 0.000 0.898 220 L HN 0.196 nan 8.230 nan 0.000 0.433 221 I N -0.441 120.083 120.570 -0.077 0.000 2.286 221 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 221 I C 2.339 178.441 176.117 -0.025 0.000 1.115 221 I CA 0.964 62.233 61.300 -0.053 0.000 1.392 221 I CB -0.406 37.572 38.000 -0.038 0.000 1.065 221 I HN 0.345 nan 8.210 nan 0.000 0.418 222 E N 0.558 120.743 120.200 -0.026 0.000 2.112 222 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 222 E C 2.367 178.969 176.600 0.005 0.000 0.979 222 E CA 1.616 58.014 56.400 -0.003 0.000 0.814 222 E CB -0.177 29.521 29.700 -0.004 0.000 0.762 222 E HN 0.510 nan 8.360 nan 0.000 0.460 223 S N 0.006 115.700 115.700 -0.011 0.000 2.446 223 S HA -0.027 4.442 4.470 -0.002 0.000 0.225 223 S C 1.161 175.775 174.600 0.024 0.000 1.016 223 S CA 0.759 58.962 58.200 0.004 0.000 0.943 223 S CB -0.133 63.059 63.200 -0.015 0.000 0.786 223 S HN 0.153 nan 8.310 nan 0.000 0.508 224 T N -1.679 112.881 114.554 0.011 0.000 3.170 224 T HA 0.624 4.973 4.350 -0.002 0.000 0.315 224 T C 0.323 175.020 174.700 -0.006 0.000 0.967 224 T CA -0.338 61.786 62.100 0.040 0.000 1.024 224 T CB 1.034 69.909 68.868 0.011 0.000 1.018 224 T HN 0.180 nan 8.240 nan 0.000 0.449 225 G N 2.821 111.664 108.800 0.072 0.000 3.324 225 G HA2 0.093 4.052 3.960 -0.002 0.000 0.232 225 G HA3 0.093 4.052 3.960 -0.002 0.000 0.232 225 G C 0.878 175.751 174.900 -0.045 0.000 1.213 225 G CA -0.000 45.126 45.100 0.045 0.000 1.637 225 G HN 0.866 nan 8.290 nan 0.000 0.572 226 M N 0.027 119.430 119.600 -0.329 0.000 2.065 226 M HA -0.044 4.434 4.480 -0.002 0.000 0.259 226 M C 1.346 177.469 176.300 -0.295 0.000 1.071 226 M CA 1.702 56.578 55.300 -0.707 0.000 1.109 226 M CB 0.014 32.183 32.600 -0.717 0.000 1.313 226 M HN 0.203 nan 8.290 nan 0.000 0.408 227 V N -1.997 117.813 119.914 -0.173 0.000 3.166 227 V HA 0.843 4.962 4.120 -0.002 0.000 0.317 227 V C -0.630 175.433 176.094 -0.052 0.000 1.136 227 V CA -0.405 61.846 62.300 -0.082 0.000 1.035 227 V CB 1.562 33.339 31.823 -0.076 0.000 1.110 227 V HN 0.460 nan 8.190 nan 0.000 0.450 228 S N 0.926 116.610 115.700 -0.027 0.000 2.550 228 S HA 0.598 5.067 4.470 -0.002 0.000 0.270 228 S C -1.088 173.460 174.600 -0.087 0.000 1.145 228 S CA -0.730 57.428 58.200 -0.070 0.000 0.852 228 S CB 1.447 64.594 63.200 -0.089 0.000 1.119 228 S HN 1.186 nan 8.310 nan 0.000 0.465 229 L N 2.940 124.053 121.223 -0.183 0.000 2.380 229 L HA 0.433 4.772 4.340 -0.002 0.000 0.273 229 L C -0.564 176.126 176.870 -0.301 0.000 1.138 229 L CA -0.267 54.458 54.840 -0.192 0.000 0.832 229 L CB 0.408 42.319 42.059 -0.247 0.000 1.124 229 L HN 0.797 nan 8.230 nan 0.000 0.454 230 H N 4.559 123.562 119.070 -0.112 0.000 2.489 230 H HA 0.224 4.779 4.556 -0.002 0.000 0.343 230 H C -0.031 175.259 175.328 -0.064 0.000 1.086 230 H CA -0.515 55.483 56.048 -0.084 0.000 1.198 230 H CB 1.514 31.250 29.762 -0.043 0.000 1.490 230 H HN 0.612 nan 8.280 nan 0.000 0.504 231 R N 2.006 122.533 120.500 0.044 0.000 3.527 231 R HA -0.176 4.163 4.340 -0.002 0.000 0.288 231 R C -0.462 175.838 176.300 0.000 0.000 1.146 231 R CA 0.763 56.888 56.100 0.041 0.000 0.778 231 R CB -2.086 28.258 30.300 0.074 0.000 1.289 231 R HN 0.846 nan 8.270 nan 0.000 0.454 232 Q N 0.758 120.515 119.800 -0.071 0.000 2.414 232 Q HA 0.223 4.562 4.340 -0.002 0.000 0.288 232 Q C -0.592 175.441 176.000 0.056 0.000 1.086 232 Q CA 0.361 56.133 55.803 -0.052 0.000 0.943 232 Q CB 0.678 29.289 28.738 -0.211 0.000 1.282 232 Q HN 0.429 nan 8.270 nan 0.000 0.438 242 E N 2.546 122.757 120.200 0.019 0.000 2.159 242 E HA 0.357 4.706 4.350 -0.002 0.000 0.272 242 E C -0.245 176.373 176.600 0.029 0.000 1.138 242 E CA 0.285 56.694 56.400 0.016 0.000 0.915 242 E CB 0.698 30.405 29.700 0.013 0.000 1.028 242 E HN 0.590 nan 8.360 nan 0.000 0.423 243 T N 2.300 116.857 114.554 0.004 0.000 3.107 243 T HA 0.047 4.395 4.350 -0.002 0.000 0.249 243 T C 1.692 176.394 174.700 0.003 0.000 1.096 243 T CA -0.094 62.005 62.100 -0.001 0.000 1.012 243 T CB -0.197 68.657 68.868 -0.024 0.000 0.977 243 T HN 0.531 nan 8.240 nan 0.000 0.527 244 I N -0.922 119.647 120.570 -0.003 0.000 3.083 244 I HA 0.125 4.294 4.170 -0.002 0.000 0.273 244 I C 0.232 176.343 176.117 -0.010 0.000 1.297 244 I CA 0.367 61.657 61.300 -0.017 0.000 1.452 244 I CB -0.182 37.794 38.000 -0.040 0.000 1.078 244 I HN -0.004 nan 8.210 nan 0.000 0.484 245 E N 2.545 122.762 120.200 0.028 0.000 2.343 245 E HA 0.472 4.821 4.350 -0.002 0.000 0.269 245 E C -0.657 175.974 176.600 0.052 0.000 1.047 245 E CA -0.432 55.989 56.400 0.035 0.000 0.874 245 E CB 2.397 32.158 29.700 0.102 0.000 1.033 245 E HN 0.321 nan 8.360 nan 0.000 0.409 246 L N 1.574 122.826 121.223 0.048 0.000 2.313 246 L HA 0.392 4.731 4.340 -0.002 0.000 0.283 246 L C 0.380 177.306 176.870 0.093 0.000 1.013 246 L CA -1.007 53.862 54.840 0.048 0.000 0.816 246 L CB 1.715 43.807 42.059 0.055 0.000 1.236 246 L HN 0.565 nan 8.230 nan 0.000 0.419 247 A N 5.683 128.567 122.820 0.106 0.000 2.632 247 A HA 0.047 4.366 4.320 -0.002 0.000 0.229 247 A C -1.234 176.437 177.584 0.145 0.000 1.047 247 A CA -0.457 51.663 52.037 0.138 0.000 0.754 247 A CB -0.413 18.694 19.000 0.178 0.000 0.969 247 A HN 0.703 nan 8.150 nan 0.000 0.509 248 P HA -0.218 nan 4.420 nan 0.000 0.226 248 P C 0.802 178.148 177.300 0.077 0.000 1.146 248 P CA 1.715 64.866 63.100 0.085 0.000 0.773 248 P CB 0.045 31.787 31.700 0.070 0.000 0.772 249 E N -0.101 120.157 120.200 0.098 0.000 2.022 249 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 249 E C 1.806 178.412 176.600 0.009 0.000 0.973 249 E CA 0.693 57.109 56.400 0.026 0.000 0.816 249 E CB -1.344 28.349 29.700 -0.011 0.000 0.781 249 E HN 0.123 nan 8.360 nan 0.000 0.456 250 Y N 1.678 121.991 120.300 0.020 0.000 2.384 250 Y HA -0.099 4.450 4.550 -0.002 0.000 0.289 250 Y C 2.572 178.480 175.900 0.013 0.000 1.152 250 Y CA 0.813 58.922 58.100 0.016 0.000 1.258 250 Y CB -0.662 37.807 38.460 0.015 0.000 0.979 250 Y HN 0.274 nan 8.280 nan 0.000 0.549 251 A N 0.714 123.635 122.820 0.168 0.000 1.837 251 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 251 A C 2.107 179.730 177.584 0.066 0.000 1.210 251 A CA 2.068 54.165 52.037 0.100 0.000 0.632 251 A CB -0.915 18.133 19.000 0.080 0.000 0.843 251 A HN 0.503 nan 8.150 nan 0.000 0.448 252 E N -0.122 120.107 120.200 0.048 0.000 2.171 252 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 252 E C 2.208 178.821 176.600 0.021 0.000 0.997 252 E CA 0.847 57.266 56.400 0.031 0.000 0.810 252 E CB -0.426 29.287 29.700 0.021 0.000 0.738 252 E HN 0.616 nan 8.360 nan 0.000 0.467 253 A N 1.964 124.792 122.820 0.013 0.000 1.836 253 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 253 A C 2.219 179.812 177.584 0.014 0.000 1.214 253 A CA 1.616 53.651 52.037 -0.004 0.000 0.636 253 A CB -0.993 17.991 19.000 -0.027 0.000 0.847 253 A HN 0.168 nan 8.150 nan 0.000 0.451 254 I N -0.428 120.160 120.570 0.030 0.000 2.181 254 I HA -0.405 3.763 4.170 -0.002 0.000 0.247 254 I C 2.902 179.024 176.117 0.008 0.000 1.081 254 I CA 1.560 62.866 61.300 0.010 0.000 1.340 254 I CB -0.421 37.585 38.000 0.009 0.000 1.036 254 I HN 0.481 nan 8.210 nan 0.000 0.417 255 A N 0.184 123.017 122.820 0.023 0.000 1.832 255 A HA -0.153 4.166 4.320 -0.002 0.000 0.214 255 A C 2.360 179.964 177.584 0.034 0.000 1.204 255 A CA 2.151 54.206 52.037 0.029 0.000 0.606 255 A CB -1.140 17.881 19.000 0.036 0.000 0.849 255 A HN 0.369 nan 8.150 nan 0.000 0.445 256 T N 0.742 115.316 114.554 0.033 0.000 2.580 256 T HA -0.115 4.233 4.350 -0.002 0.000 0.265 256 T C 1.266 175.988 174.700 0.036 0.000 1.063 256 T CA 1.589 63.711 62.100 0.037 0.000 1.170 256 T CB -0.272 68.613 68.868 0.028 0.000 0.863 256 T HN 0.500 nan 8.240 nan 0.000 0.418 257 R N 0.564 121.079 120.500 0.024 0.000 2.527 257 R HA 0.656 4.995 4.340 -0.002 0.000 0.243 257 R C 0.012 176.323 176.300 0.020 0.000 1.206 257 R CA -0.635 55.478 56.100 0.021 0.000 1.134 257 R CB 0.340 30.646 30.300 0.009 0.000 1.347 257 R HN 0.245 nan 8.270 nan 0.000 0.580 258 A N 0.993 123.824 122.820 0.018 0.000 2.544 258 A HA 0.356 4.675 4.320 -0.002 0.000 0.301 258 A C 0.728 178.315 177.584 0.006 0.000 1.368 258 A CA 0.321 52.368 52.037 0.017 0.000 1.045 258 A CB -1.118 17.893 19.000 0.019 0.000 1.129 258 A HN 0.851 nan 8.150 nan 0.000 0.540 259 G N 1.763 110.562 108.800 -0.000 0.000 2.369 259 G HA2 0.006 3.965 3.960 -0.002 0.000 0.286 259 G HA3 0.006 3.965 3.960 -0.002 0.000 0.286 259 G C 0.961 175.850 174.900 -0.019 0.000 0.938 259 G CA 0.439 45.530 45.100 -0.015 0.000 1.271 259 G HN 1.838 nan 8.290 nan 0.000 0.488 260 A N 0.407 123.214 122.820 -0.022 0.000 1.930 260 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 260 A C 2.266 179.834 177.584 -0.027 0.000 1.175 260 A CA 1.418 53.447 52.037 -0.012 0.000 0.627 260 A CB -0.106 18.893 19.000 -0.002 0.000 0.815 260 A HN 0.891 nan 8.150 nan 0.000 0.443 261 L N -0.020 121.149 121.223 -0.091 0.000 2.786 261 L HA -0.070 4.269 4.340 -0.002 0.000 0.250 261 L C 2.553 179.376 176.870 -0.080 0.000 1.151 261 L CA 0.091 54.837 54.840 -0.157 0.000 0.910 261 L CB -0.881 40.951 42.059 -0.378 0.000 1.082 261 L HN 0.476 nan 8.230 nan 0.000 0.433 262 A N 1.103 123.911 122.820 -0.021 0.000 1.882 262 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 262 A C 2.110 179.725 177.584 0.052 0.000 1.253 262 A CA 2.309 54.355 52.037 0.015 0.000 0.664 262 A CB -1.106 17.915 19.000 0.036 0.000 0.838 262 A HN 0.477 nan 8.150 nan 0.000 0.460 263 G N -1.579 107.282 108.800 0.102 0.000 3.371 263 G HA2 0.441 4.400 3.960 -0.002 0.000 0.248 263 G HA3 0.441 4.400 3.960 -0.002 0.000 0.248 263 G C 0.228 175.253 174.900 0.209 0.000 1.161 263 G CA -0.090 45.112 45.100 0.170 0.000 0.796 263 G HN 0.419 nan 8.290 nan 0.000 0.539 264 I N 1.787 122.423 120.570 0.111 0.000 2.442 264 I HA 0.255 4.424 4.170 -0.002 0.000 0.279 264 I C -0.153 176.052 176.117 0.146 0.000 1.081 264 I CA -0.211 61.140 61.300 0.086 0.000 1.197 264 I CB 1.128 39.142 38.000 0.023 0.000 1.394 264 I HN -0.125 nan 8.210 nan 0.000 0.488 265 S N 5.353 121.150 115.700 0.160 0.000 2.687 265 S HA 0.515 4.983 4.470 -0.002 0.000 0.283 265 S C -2.315 172.391 174.600 0.176 0.000 1.170 265 S CA -1.167 57.168 58.200 0.225 0.000 1.008 265 S CB 1.255 64.558 63.200 0.173 0.000 1.026 265 S HN 0.249 nan 8.310 nan 0.000 0.541 266 P HA 0.123 nan 4.420 nan 0.000 0.268 266 P C 0.918 178.164 177.300 -0.091 0.000 1.208 266 P CA -0.112 62.943 63.100 -0.075 0.000 0.777 266 P CB 0.330 32.015 31.700 -0.025 0.000 0.875 267 M N 0.448 119.890 119.600 -0.264 0.000 2.279 267 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 267 M C 0.118 176.333 176.300 -0.142 0.000 1.062 267 M CA 1.685 56.764 55.300 -0.369 0.000 1.099 267 M CB -0.634 31.546 32.600 -0.699 0.000 1.394 267 M HN 0.243 nan 8.290 nan 0.000 0.426 268 F N 0.127 120.023 119.950 -0.089 0.000 2.477 268 F HA 0.508 5.034 4.527 -0.002 0.000 0.335 268 F C 0.171 176.019 175.800 0.080 0.000 1.130 268 F CA -1.431 56.561 58.000 -0.013 0.000 0.948 268 F CB 0.891 39.895 39.000 0.007 0.000 1.154 268 F HN -0.008 nan 8.300 nan 0.000 0.439 269 Q N 3.274 123.271 119.800 0.327 0.000 2.496 269 Q HA 0.548 4.887 4.340 -0.002 0.000 0.286 269 Q C -2.556 173.534 176.000 0.150 0.000 1.103 269 Q CA -2.178 53.772 55.803 0.244 0.000 0.813 269 Q CB 2.716 31.625 28.738 0.285 0.000 1.444 269 Q HN 0.263 nan 8.270 nan 0.000 0.443 270 P HA 0.101 nan 4.420 nan 0.000 0.274 270 P C -0.990 176.178 177.300 -0.221 0.000 1.231 270 P CA -0.235 62.598 63.100 -0.445 0.000 0.790 270 P CB 0.591 31.715 31.700 -0.959 0.000 0.951 271 C N 0.913 120.120 119.300 -0.154 0.000 2.362 271 C HA 0.270 4.729 4.460 -0.002 0.000 0.363 271 C C 1.727 176.823 174.990 0.177 0.000 1.220 271 C CA -0.161 58.904 59.018 0.079 0.000 2.379 271 C CB 0.623 28.427 27.740 0.106 0.000 2.351 271 C HN 0.528 nan 8.230 nan 0.000 0.582 272 V N 0.210 120.276 119.914 0.254 0.000 3.319 272 V HA 0.444 4.563 4.120 -0.002 0.000 0.317 272 V C 0.012 176.251 176.094 0.241 0.000 1.411 272 V CA 0.044 62.556 62.300 0.354 0.000 1.112 272 V CB -0.771 31.284 31.823 0.386 0.000 1.031 272 V HN 0.795 nan 8.190 nan 0.000 0.448 273 V N -4.590 115.320 119.914 -0.005 0.000 3.048 273 V HA 0.745 4.864 4.120 -0.002 0.000 0.303 273 V C -3.215 172.415 176.094 -0.773 0.000 1.214 273 V CA -2.508 59.327 62.300 -0.774 0.000 0.984 273 V CB 1.856 33.190 31.823 -0.815 0.000 1.054 273 V HN 0.079 nan 8.190 nan 0.000 0.430 274 P HA 0.156 nan 4.420 nan 0.000 0.263 274 P C -2.500 174.647 177.300 -0.256 0.000 1.168 274 P CA 0.221 62.700 63.100 -1.034 0.000 0.759 274 P CB -0.185 31.081 31.700 -0.724 0.000 0.782 275 P HA 0.066 nan 4.420 nan 0.000 0.291 275 P C -0.473 176.684 177.300 -0.238 0.000 1.287 275 P CA 0.009 63.011 63.100 -0.163 0.000 0.767 275 P CB 0.468 32.070 31.700 -0.163 0.000 1.290 276 K N 1.108 121.135 120.400 -0.622 0.000 2.221 276 K HA 0.353 4.672 4.320 -0.002 0.000 0.258 276 K C -2.440 173.865 176.600 -0.493 0.000 0.944 276 K CA -2.467 53.345 56.287 -0.790 0.000 0.823 276 K CB 0.875 32.502 32.500 -1.454 0.000 1.113 276 K HN 0.251 nan 8.250 nan 0.000 0.431 277 P HA -0.036 nan 4.420 nan 0.000 0.268 277 P C -0.920 176.312 177.300 -0.114 0.000 1.204 277 P CA -0.035 62.998 63.100 -0.112 0.000 0.768 277 P CB 0.349 32.025 31.700 -0.040 0.000 0.842 278 W N 2.269 123.558 121.300 -0.019 0.000 2.161 278 W HA 0.420 5.079 4.660 -0.002 0.000 0.344 278 W C 0.814 177.379 176.519 0.075 0.000 1.262 278 W CA 0.841 58.224 57.345 0.063 0.000 1.270 278 W CB 0.508 30.072 29.460 0.173 0.000 1.126 278 W HN 0.399 nan 8.180 nan 0.000 0.598 279 T N -0.821 113.903 114.554 0.284 0.000 2.893 279 T HA 0.583 4.932 4.350 -0.002 0.000 0.337 279 T C -0.004 174.761 174.700 0.109 0.000 1.587 279 T CA -0.453 61.599 62.100 -0.081 0.000 1.066 279 T CB 0.814 69.630 68.868 -0.087 0.000 1.414 279 T HN 1.550 nan 8.240 nan 0.000 0.488 280 G N 1.143 109.951 108.800 0.013 0.000 2.692 280 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.248 280 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.248 280 G C 0.570 175.706 174.900 0.394 0.000 1.340 280 G CA 0.397 45.609 45.100 0.187 0.000 0.896 280 G HN 2.086 nan 8.290 nan 0.000 0.570 281 I N -2.141 118.619 120.570 0.317 0.000 4.082 281 I HA 0.459 4.627 4.170 -0.002 0.000 0.337 281 I C 0.686 177.021 176.117 0.363 0.000 1.352 281 I CA 0.639 62.127 61.300 0.315 0.000 1.097 281 I CB 0.291 38.426 38.000 0.225 0.000 1.048 281 I HN 0.868 nan 8.210 nan 0.000 0.393 282 T N -2.172 112.596 114.554 0.355 0.000 2.864 282 T HA 0.675 5.024 4.350 -0.002 0.000 0.299 282 T C 0.334 175.103 174.700 0.115 0.000 1.166 282 T CA -0.269 62.014 62.100 0.306 0.000 1.007 282 T CB 1.467 70.451 68.868 0.194 0.000 1.219 282 T HN 0.632 nan 8.240 nan 0.000 0.506 283 G N -0.166 108.601 108.800 -0.056 0.000 2.460 283 G HA2 0.395 4.354 3.960 -0.002 0.000 0.259 283 G HA3 0.395 4.354 3.960 -0.002 0.000 0.259 283 G C 0.159 174.683 174.900 -0.627 0.000 0.959 283 G CA -0.045 44.888 45.100 -0.279 0.000 1.330 283 G HN 1.599 nan 8.290 nan 0.000 0.451 284 G N -0.781 107.325 108.800 -1.156 0.000 2.687 284 G HA2 0.932 4.891 3.960 -0.002 0.000 0.291 284 G HA3 0.932 4.891 3.960 -0.002 0.000 0.291 284 G C 1.117 175.243 174.900 -1.290 0.000 1.420 284 G CA 1.064 45.133 45.100 -1.717 0.000 0.796 284 G HN 2.153 nan 8.290 nan 0.000 0.485 285 G N -0.758 107.381 108.800 -1.101 0.000 4.861 285 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.226 285 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.226 285 G C 0.620 175.022 174.900 -0.829 0.000 1.350 285 G CA 1.340 45.985 45.100 -0.759 0.000 1.018 285 G HN 0.997 nan 8.290 nan 0.000 0.712 286 Y N -0.530 119.447 120.300 -0.538 0.000 2.334 286 Y HA 0.552 5.100 4.550 -0.002 0.000 0.325 286 Y C 1.233 176.784 175.900 -0.583 0.000 1.308 286 Y CA -0.237 57.617 58.100 -0.411 0.000 1.389 286 Y CB 0.670 38.987 38.460 -0.238 0.000 1.328 286 Y HN 0.304 nan 8.280 nan 0.000 0.532 287 W N -0.468 120.882 121.300 0.084 0.000 3.033 287 W HA 0.416 5.075 4.660 -0.002 0.000 0.250 287 W C 0.614 177.150 176.519 0.028 0.000 1.105 287 W CA 0.273 57.623 57.345 0.009 0.000 1.655 287 W CB -0.468 28.993 29.460 0.001 0.000 1.001 287 W HN 0.497 nan 8.180 nan 0.000 0.653 288 A N 1.840 124.834 122.820 0.290 0.000 2.581 288 A HA -0.185 4.134 4.320 -0.002 0.000 0.257 288 A C 0.910 178.533 177.584 0.065 0.000 1.022 288 A CA 0.916 53.073 52.037 0.200 0.000 0.812 288 A CB -0.533 18.574 19.000 0.177 0.000 0.918 288 A HN 0.546 nan 8.150 nan 0.000 0.516 289 N N 2.233 120.984 118.700 0.085 0.000 2.457 289 N HA -0.033 4.706 4.740 -0.002 0.000 0.180 289 N C 1.262 176.789 175.510 0.027 0.000 1.050 289 N CA 0.567 53.643 53.050 0.044 0.000 0.906 289 N CB -0.004 38.520 38.487 0.062 0.000 0.968 289 N HN 0.747 nan 8.380 nan 0.000 0.445 290 G N 0.926 109.713 108.800 -0.021 0.000 3.541 290 G HA2 0.214 4.173 3.960 -0.002 0.000 0.253 290 G HA3 0.214 4.173 3.960 -0.002 0.000 0.253 290 G C -0.267 174.438 174.900 -0.325 0.000 1.017 290 G CA -0.266 44.772 45.100 -0.103 0.000 1.832 290 G HN 0.350 nan 8.290 nan 0.000 0.649 291 R N -1.668 118.619 120.500 -0.355 0.000 2.756 291 R HA 0.577 4.916 4.340 -0.002 0.000 0.273 291 R C -0.838 174.765 176.300 -1.162 0.000 1.030 291 R CA -1.264 54.479 56.100 -0.595 0.000 0.887 291 R CB 0.939 31.056 30.300 -0.306 0.000 1.274 291 R HN 0.031 nan 8.270 nan 0.000 0.461 292 R N 1.302 121.281 120.500 -0.869 0.000 2.234 292 R HA 0.381 4.720 4.340 -0.002 0.000 0.324 292 R C -2.190 173.858 176.300 -0.421 0.000 1.054 292 R CA -1.345 54.233 56.100 -0.870 0.000 0.912 292 R CB 0.744 30.820 30.300 -0.374 0.000 1.030 292 R HN 0.471 nan 8.270 nan 0.000 0.455 293 P HA -0.062 nan 4.420 nan 0.000 0.269 293 P C -0.944 176.307 177.300 -0.081 0.000 1.217 293 P CA -0.193 62.806 63.100 -0.167 0.000 0.783 293 P CB 0.500 32.152 31.700 -0.079 0.000 0.898 294 L N 0.913 122.122 121.223 -0.023 0.000 2.400 294 L HA 0.654 4.993 4.340 -0.002 0.000 0.264 294 L C 0.264 177.301 176.870 0.278 0.000 1.061 294 L CA -0.343 54.561 54.840 0.106 0.000 0.799 294 L CB 0.622 42.785 42.059 0.174 0.000 1.240 294 L HN 0.361 nan 8.230 nan 0.000 0.461 295 A N 0.899 123.887 122.820 0.281 0.000 2.342 295 A HA 0.448 4.767 4.320 -0.002 0.000 0.323 295 A C 0.764 178.353 177.584 0.008 0.000 1.125 295 A CA -0.517 51.658 52.037 0.230 0.000 0.785 295 A CB 0.755 19.849 19.000 0.157 0.000 1.221 295 A HN 0.820 nan 8.150 nan 0.000 0.463 296 L N 1.842 122.943 121.223 -0.203 0.000 1.990 296 L HA -0.090 4.249 4.340 -0.002 0.000 0.213 296 L C 0.341 176.899 176.870 -0.520 0.000 1.072 296 L CA 1.622 55.998 54.840 -0.773 0.000 0.755 296 L CB -0.051 41.662 42.059 -0.576 0.000 0.889 296 L HN 0.523 nan 8.230 nan 0.000 0.432 297 V N 0.303 120.026 119.914 -0.319 0.000 2.483 297 V HA 0.252 4.371 4.120 -0.002 0.000 0.295 297 V C 0.094 176.179 176.094 -0.015 0.000 1.035 297 V CA -0.679 61.498 62.300 -0.205 0.000 0.896 297 V CB 1.554 33.189 31.823 -0.313 0.000 0.986 297 V HN 0.207 nan 8.190 nan 0.000 0.447 298 R N 2.992 123.509 120.500 0.029 0.000 2.248 298 R HA 0.385 4.724 4.340 -0.002 0.000 0.337 298 R C 0.350 176.783 176.300 0.223 0.000 1.085 298 R CA -0.146 56.013 56.100 0.098 0.000 0.934 298 R CB 0.575 30.888 30.300 0.022 0.000 1.034 298 R HN 0.941 nan 8.270 nan 0.000 0.465 299 T N -1.629 113.137 114.554 0.353 0.000 2.889 299 T HA 0.159 4.508 4.350 -0.002 0.000 0.278 299 T C 0.919 175.944 174.700 0.543 0.000 0.995 299 T CA -0.781 61.572 62.100 0.422 0.000 0.966 299 T CB 1.088 70.187 68.868 0.385 0.000 1.237 299 T HN 0.701 nan 8.240 nan 0.000 0.591 300 H N -1.012 118.175 119.070 0.195 0.000 2.542 300 H HA 0.443 4.998 4.556 -0.002 0.000 0.283 300 H C -0.137 175.200 175.328 0.014 0.000 1.059 300 H CA -0.167 55.990 56.048 0.181 0.000 1.162 300 H CB -0.694 29.089 29.762 0.035 0.000 1.539 300 H HN 0.789 nan 8.280 nan 0.000 0.543 301 S N -0.985 114.345 115.700 -0.616 0.000 2.680 301 S HA 0.093 4.562 4.470 -0.002 0.000 0.284 301 S C 0.384 173.876 174.600 -1.846 0.000 1.055 301 S CA -0.567 56.728 58.200 -1.508 0.000 0.849 301 S CB 1.799 64.432 63.200 -0.946 0.000 1.068 301 S HN 0.216 nan 8.310 nan 0.000 0.453 302 K N 1.374 120.478 120.400 -2.161 0.000 2.211 302 K HA -0.116 4.202 4.320 -0.002 0.000 0.204 302 K C 1.824 178.053 176.600 -0.619 0.000 1.047 302 K CA 1.630 57.100 56.287 -1.361 0.000 0.935 302 K CB -0.213 31.897 32.500 -0.650 0.000 0.728 302 K HN 0.605 nan 8.250 nan 0.000 0.452 303 K N 0.190 120.261 120.400 -0.550 0.000 2.025 303 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 303 K C 1.988 178.394 176.600 -0.323 0.000 1.049 303 K CA 1.202 57.274 56.287 -0.358 0.000 0.933 303 K CB -0.185 32.121 32.500 -0.322 0.000 0.714 303 K HN 0.224 nan 8.250 nan 0.000 0.438 304 A N 1.845 124.470 122.820 -0.326 0.000 1.902 304 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 304 A C 2.143 179.694 177.584 -0.054 0.000 1.181 304 A CA 1.204 53.131 52.037 -0.183 0.000 0.623 304 A CB -0.657 18.376 19.000 0.056 0.000 0.818 304 A HN 0.448 nan 8.150 nan 0.000 0.443 305 L N -1.729 119.469 121.223 -0.042 0.000 2.131 305 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 305 L C 2.436 179.379 176.870 0.121 0.000 1.092 305 L CA 1.753 56.671 54.840 0.130 0.000 0.759 305 L CB -0.167 41.989 42.059 0.161 0.000 0.903 305 L HN 0.408 nan 8.230 nan 0.000 0.435 306 M N 0.100 119.680 119.600 -0.034 0.000 2.549 306 M HA -0.129 4.350 4.480 -0.002 0.000 0.260 306 M C 1.981 178.245 176.300 -0.060 0.000 1.076 306 M CA 1.235 56.517 55.300 -0.029 0.000 1.090 306 M CB -0.357 32.191 32.600 -0.087 0.000 1.418 306 M HN 0.220 nan 8.290 nan 0.000 0.486 307 R N -2.034 118.375 120.500 -0.151 0.000 2.313 307 R HA -0.053 4.286 4.340 -0.002 0.000 0.199 307 R C 0.805 176.909 176.300 -0.327 0.000 0.958 307 R CA 0.785 56.711 56.100 -0.291 0.000 1.047 307 R CB -0.560 29.431 30.300 -0.514 0.000 0.955 307 R HN 0.310 nan 8.270 nan 0.000 0.481 308 Y N 1.214 121.460 120.300 -0.089 0.000 2.436 308 Y HA 0.072 4.620 4.550 -0.002 0.000 0.288 308 Y C 2.256 178.164 175.900 0.012 0.000 1.112 308 Y CA 0.672 58.743 58.100 -0.049 0.000 1.220 308 Y CB 0.013 38.462 38.460 -0.019 0.000 1.073 308 Y HN 0.159 nan 8.280 nan 0.000 0.552 309 E N 0.849 121.145 120.200 0.161 0.000 2.181 309 E HA -0.356 3.992 4.350 -0.002 0.000 0.225 309 E C 0.824 177.485 176.600 0.102 0.000 1.073 309 E CA 2.407 58.883 56.400 0.127 0.000 0.916 309 E CB -0.156 29.589 29.700 0.076 0.000 0.793 309 E HN 0.463 nan 8.360 nan 0.000 0.472 310 D N -0.567 119.864 120.400 0.051 0.000 2.347 310 D HA 0.010 4.649 4.640 -0.002 0.000 0.215 310 D C -0.201 176.142 176.300 0.071 0.000 0.976 310 D CA 0.127 54.153 54.000 0.044 0.000 0.884 310 D CB 0.324 41.126 40.800 0.003 0.000 0.915 310 D HN -0.021 nan 8.370 nan 0.000 0.526 311 V N 1.519 121.483 119.914 0.083 0.000 2.521 311 V HA -0.077 4.042 4.120 -0.002 0.000 0.286 311 V C -0.332 175.892 176.094 0.217 0.000 1.034 311 V CA -0.305 62.062 62.300 0.112 0.000 1.045 311 V CB 0.135 31.997 31.823 0.065 0.000 0.974 311 V HN 0.120 nan 8.190 nan 0.000 0.480 312 Y N 7.833 128.175 120.300 0.069 0.000 2.454 312 Y HA 0.631 5.180 4.550 -0.002 0.000 0.345 312 Y C 0.125 176.093 175.900 0.112 0.000 0.970 312 Y CA -1.298 56.852 58.100 0.084 0.000 1.204 312 Y CB 0.959 39.445 38.460 0.043 0.000 1.122 312 Y HN 0.686 nan 8.280 nan 0.000 0.514 313 M N 7.166 126.636 119.600 -0.217 0.000 2.197 313 M HA 0.395 4.874 4.480 -0.002 0.000 0.226 313 M C -3.001 173.245 176.300 -0.089 0.000 0.970 313 M CA -1.650 53.529 55.300 -0.202 0.000 1.036 313 M CB 1.784 34.394 32.600 0.017 0.000 2.437 313 M HN 0.181 nan 8.290 nan 0.000 0.432 314 P HA -0.159 nan 4.420 nan 0.000 0.214 314 P C 1.086 178.392 177.300 0.009 0.000 1.163 314 P CA 1.561 64.594 63.100 -0.111 0.000 0.883 314 P CB 0.173 31.763 31.700 -0.184 0.000 0.788 315 E N -0.490 119.690 120.200 -0.033 0.000 2.219 315 E HA -0.120 4.229 4.350 -0.002 0.000 0.198 315 E C 1.996 178.560 176.600 -0.060 0.000 0.998 315 E CA 0.963 57.344 56.400 -0.031 0.000 0.818 315 E CB -0.893 28.788 29.700 -0.032 0.000 0.741 315 E HN 0.170 nan 8.360 nan 0.000 0.477 316 V N 0.122 119.999 119.914 -0.062 0.000 2.323 316 V HA -0.223 3.896 4.120 -0.002 0.000 0.244 316 V C 1.965 177.923 176.094 -0.227 0.000 1.041 316 V CA 1.519 63.705 62.300 -0.190 0.000 1.025 316 V CB -0.737 30.950 31.823 -0.226 0.000 0.656 316 V HN 0.177 nan 8.190 nan 0.000 0.451 317 Y N 0.684 120.920 120.300 -0.107 0.000 2.314 317 Y HA -0.090 4.459 4.550 -0.002 0.000 0.293 317 Y C 2.445 178.301 175.900 -0.073 0.000 1.129 317 Y CA 1.119 59.174 58.100 -0.075 0.000 1.201 317 Y CB -0.440 38.011 38.460 -0.015 0.000 0.999 317 Y HN 0.165 nan 8.280 nan 0.000 0.541 318 K N 0.244 120.688 120.400 0.073 0.000 1.991 318 K HA -0.209 4.110 4.320 -0.002 0.000 0.212 318 K C 2.450 178.993 176.600 -0.097 0.000 1.049 318 K CA 1.279 57.565 56.287 -0.002 0.000 0.932 318 K CB -0.578 31.919 32.500 -0.006 0.000 0.717 318 K HN 0.263 nan 8.250 nan 0.000 0.441 319 A N 2.096 124.825 122.820 -0.151 0.000 1.852 319 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 319 A C 2.142 179.556 177.584 -0.284 0.000 1.215 319 A CA 1.799 53.680 52.037 -0.260 0.000 0.641 319 A CB -0.847 17.980 19.000 -0.288 0.000 0.838 319 A HN 0.184 nan 8.150 nan 0.000 0.450 320 I N 0.540 120.949 120.570 -0.268 0.000 2.113 320 I HA -0.328 3.841 4.170 -0.002 0.000 0.242 320 I C 2.176 178.227 176.117 -0.109 0.000 1.064 320 I CA 2.245 63.395 61.300 -0.251 0.000 1.320 320 I CB -1.933 35.874 38.000 -0.321 0.000 1.028 320 I HN 0.496 nan 8.210 nan 0.000 0.406 321 N N 0.480 119.170 118.700 -0.016 0.000 2.120 321 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 321 N C 2.003 177.492 175.510 -0.034 0.000 1.024 321 N CA 0.958 54.036 53.050 0.047 0.000 0.852 321 N CB -0.075 38.462 38.487 0.084 0.000 1.003 321 N HN 0.287 nan 8.380 nan 0.000 0.424 322 I N 1.210 121.692 120.570 -0.147 0.000 2.179 322 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 322 I C 2.410 178.441 176.117 -0.144 0.000 1.088 322 I CA 0.851 62.012 61.300 -0.231 0.000 1.357 322 I CB -0.292 37.440 38.000 -0.447 0.000 1.051 322 I HN 0.157 nan 8.210 nan 0.000 0.409 323 A N -0.465 122.206 122.820 -0.248 0.000 2.070 323 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 323 A C 2.250 179.810 177.584 -0.040 0.000 1.159 323 A CA 1.621 53.505 52.037 -0.256 0.000 0.656 323 A CB -0.555 18.115 19.000 -0.549 0.000 0.800 323 A HN 0.528 nan 8.150 nan 0.000 0.453 324 Q N -0.673 119.179 119.800 0.087 0.000 2.269 324 Q HA -0.038 4.301 4.340 -0.002 0.000 0.201 324 Q C 1.465 177.696 176.000 0.385 0.000 0.946 324 Q CA 0.751 56.751 55.803 0.330 0.000 0.877 324 Q CB 0.005 28.909 28.738 0.277 0.000 0.963 324 Q HN 0.645 nan 8.270 nan 0.000 0.472 325 N N 0.183 119.052 118.700 0.282 0.000 2.459 325 N HA -0.054 4.685 4.740 -0.002 0.000 0.181 325 N C -0.159 175.693 175.510 0.570 0.000 1.046 325 N CA 0.553 53.812 53.050 0.349 0.000 0.904 325 N CB 0.006 38.615 38.487 0.204 0.000 0.964 325 N HN 0.118 nan 8.380 nan 0.000 0.444 326 T N 1.869 116.702 114.554 0.464 0.000 2.709 326 T HA 0.076 4.425 4.350 -0.002 0.000 0.269 326 T C 0.413 175.293 174.700 0.300 0.000 1.008 326 T CA -0.072 62.235 62.100 0.344 0.000 1.194 326 T CB 0.337 69.424 68.868 0.365 0.000 0.986 326 T HN 0.139 nan 8.240 nan 0.000 0.508 327 A N 3.952 126.779 122.820 0.012 0.000 2.354 327 A HA 0.618 4.937 4.320 -0.002 0.000 0.269 327 A C -0.533 176.768 177.584 -0.472 0.000 1.109 327 A CA -0.596 51.220 52.037 -0.368 0.000 0.800 327 A CB 0.374 19.198 19.000 -0.294 0.000 1.045 327 A HN 0.860 nan 8.150 nan 0.000 0.489 328 W N 0.275 121.326 121.300 -0.414 0.000 3.017 328 W HA 0.678 5.337 4.660 -0.002 0.000 0.341 328 W C -0.101 176.333 176.519 -0.142 0.000 1.180 328 W CA -0.264 56.983 57.345 -0.163 0.000 1.097 328 W CB 1.695 31.189 29.460 0.056 0.000 1.468 328 W HN 0.818 nan 8.180 nan 0.000 0.584 329 K N 0.022 120.592 120.400 0.283 0.000 2.597 329 K HA 0.528 4.847 4.320 -0.002 0.000 0.282 329 K C -1.372 175.393 176.600 0.274 0.000 0.975 329 K CA -0.891 55.529 56.287 0.221 0.000 0.867 329 K CB 1.157 33.757 32.500 0.166 0.000 1.465 329 K HN 0.241 nan 8.250 nan 0.000 0.417 330 I N 2.187 122.910 120.570 0.255 0.000 2.529 330 I HA 0.036 4.205 4.170 -0.002 0.000 0.284 330 I C 0.230 176.473 176.117 0.210 0.000 1.082 330 I CA -0.136 61.320 61.300 0.260 0.000 1.406 330 I CB 0.655 38.798 38.000 0.238 0.000 1.405 330 I HN 0.732 nan 8.210 nan 0.000 0.548 331 N N 6.709 125.538 118.700 0.215 0.000 2.807 331 N HA 0.035 4.774 4.740 -0.002 0.000 0.259 331 N C 0.967 176.572 175.510 0.157 0.000 1.149 331 N CA -0.062 53.098 53.050 0.183 0.000 1.042 331 N CB 0.384 39.000 38.487 0.214 0.000 1.367 331 N HN 0.473 nan 8.380 nan 0.000 0.516 332 K N 1.501 121.970 120.400 0.116 0.000 2.173 332 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 332 K C 1.446 178.076 176.600 0.050 0.000 1.046 332 K CA 1.381 57.718 56.287 0.084 0.000 0.929 332 K CB 0.236 32.771 32.500 0.060 0.000 0.720 332 K HN 0.367 nan 8.250 nan 0.000 0.453 333 K N 0.579 120.967 120.400 -0.019 0.000 2.097 333 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 333 K C 1.942 178.628 176.600 0.145 0.000 1.050 333 K CA 0.764 56.959 56.287 -0.153 0.000 0.938 333 K CB 0.160 32.239 32.500 -0.702 0.000 0.718 333 K HN -0.083 nan 8.250 nan 0.000 0.442 334 V N 1.136 121.243 119.914 0.321 0.000 2.379 334 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 334 V C 2.066 178.316 176.094 0.260 0.000 1.044 334 V CA 1.267 63.782 62.300 0.359 0.000 1.036 334 V CB -0.373 31.642 31.823 0.321 0.000 0.664 334 V HN 0.319 nan 8.190 nan 0.000 0.453 335 L N 1.452 122.796 121.223 0.202 0.000 2.042 335 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 335 L C 2.466 179.418 176.870 0.136 0.000 1.076 335 L CA 2.475 57.411 54.840 0.160 0.000 0.749 335 L CB -1.147 40.991 42.059 0.131 0.000 0.893 335 L HN 0.230 nan 8.230 nan 0.000 0.432 336 A N -1.189 121.699 122.820 0.113 0.000 1.948 336 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 336 A C 2.217 179.865 177.584 0.107 0.000 1.177 336 A CA 2.241 54.332 52.037 0.090 0.000 0.636 336 A CB -1.061 17.974 19.000 0.058 0.000 0.815 336 A HN 0.372 nan 8.150 nan 0.000 0.449 337 V N -0.481 119.513 119.914 0.134 0.000 2.273 337 V HA -0.133 3.985 4.120 -0.002 0.000 0.242 337 V C 3.028 179.210 176.094 0.147 0.000 1.035 337 V CA 1.648 64.019 62.300 0.118 0.000 1.013 337 V CB -1.456 30.401 31.823 0.057 0.000 0.652 337 V HN 0.584 nan 8.190 nan 0.000 0.452 338 A N 0.492 123.480 122.820 0.280 0.000 1.997 338 A HA -0.309 4.009 4.320 -0.002 0.000 0.221 338 A C 2.080 179.744 177.584 0.133 0.000 1.172 338 A CA 2.245 54.476 52.037 0.323 0.000 0.645 338 A CB -0.863 18.293 19.000 0.261 0.000 0.813 338 A HN 0.613 nan 8.150 nan 0.000 0.454 339 N N -0.223 118.539 118.700 0.103 0.000 2.149 339 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 339 N C 1.679 177.221 175.510 0.053 0.000 1.019 339 N CA 1.913 55.005 53.050 0.069 0.000 0.857 339 N CB -0.188 38.342 38.487 0.071 0.000 0.997 339 N HN 0.377 nan 8.380 nan 0.000 0.426 340 V N 1.186 121.120 119.914 0.034 0.000 2.492 340 V HA 0.018 4.137 4.120 -0.002 0.000 0.241 340 V C 2.312 178.261 176.094 -0.242 0.000 1.041 340 V CA 0.502 62.809 62.300 0.011 0.000 1.057 340 V CB -0.201 31.681 31.823 0.098 0.000 0.711 340 V HN 0.131 nan 8.190 nan 0.000 0.468 341 I N 1.923 122.209 120.570 -0.473 0.000 2.248 341 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 341 I C 2.555 178.475 176.117 -0.328 0.000 1.107 341 I CA 2.145 62.945 61.300 -0.833 0.000 1.373 341 I CB -0.697 37.045 38.000 -0.429 0.000 1.055 341 I HN 0.525 nan 8.210 nan 0.000 0.418 342 T N -2.360 112.148 114.554 -0.078 0.000 3.155 342 T HA -0.064 4.285 4.350 -0.002 0.000 0.264 342 T C 1.489 176.222 174.700 0.056 0.000 1.160 342 T CA 0.790 62.903 62.100 0.022 0.000 1.075 342 T CB -0.037 68.855 68.868 0.040 0.000 0.921 342 T HN 0.160 nan 8.240 nan 0.000 0.533 343 K N -0.947 119.501 120.400 0.080 0.000 2.365 343 K HA 0.306 4.625 4.320 -0.002 0.000 0.195 343 K C 0.412 177.192 176.600 0.299 0.000 1.079 343 K CA -0.482 55.908 56.287 0.171 0.000 0.979 343 K CB 0.002 32.609 32.500 0.179 0.000 0.929 343 K HN 0.280 nan 8.250 nan 0.000 0.523 385 Y N 2.170 122.465 120.300 -0.008 0.000 2.242 385 Y HA -0.040 4.509 4.550 -0.002 0.000 0.291 385 Y C 2.422 178.312 175.900 -0.016 0.000 1.137 385 Y CA 2.282 60.374 58.100 -0.013 0.000 1.181 385 Y CB -0.128 38.325 38.460 -0.012 0.000 0.989 385 Y HN 0.183 nan 8.280 nan 0.000 0.527 386 R N 0.024 120.517 120.500 -0.011 0.000 2.235 386 R HA 0.009 4.348 4.340 -0.002 0.000 0.213 386 R C 0.750 176.999 176.300 -0.086 0.000 1.059 386 R CA 1.014 57.059 56.100 -0.091 0.000 0.997 386 R CB 0.007 30.298 30.300 -0.015 0.000 0.884 386 R HN 0.167 nan 8.270 nan 0.000 0.462 387 K N -0.312 120.058 120.400 -0.049 0.000 3.045 387 K HA 0.065 4.384 4.320 -0.002 0.000 0.211 387 K C -0.577 176.003 176.600 -0.034 0.000 1.141 387 K CA 0.025 56.289 56.287 -0.039 0.000 1.036 387 K CB 1.007 33.498 32.500 -0.015 0.000 0.851 387 K HN -0.048 nan 8.250 nan 0.000 0.462 388 D N 0.163 120.524 120.400 -0.065 0.000 2.489 388 D HA -0.028 4.611 4.640 -0.002 0.000 0.231 388 D C 1.598 177.851 176.300 -0.078 0.000 1.114 388 D CA 0.453 54.425 54.000 -0.046 0.000 0.842 388 D CB 0.609 41.399 40.800 -0.016 0.000 1.133 388 D HN -0.069 nan 8.370 nan 0.000 0.506 389 K N 0.872 121.196 120.400 -0.126 0.000 2.062 389 K HA 0.132 4.451 4.320 -0.002 0.000 0.205 389 K C 1.757 178.312 176.600 -0.075 0.000 1.051 389 K CA 1.677 57.888 56.287 -0.127 0.000 0.941 389 K CB -0.604 31.797 32.500 -0.165 0.000 0.719 389 K HN 0.031 nan 8.250 nan 0.000 0.440 390 A N 1.274 124.058 122.820 -0.060 0.000 1.969 390 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 390 A C 2.243 179.815 177.584 -0.019 0.000 1.169 390 A CA 1.346 53.361 52.037 -0.036 0.000 0.635 390 A CB -0.573 18.409 19.000 -0.031 0.000 0.810 390 A HN 0.278 nan 8.150 nan 0.000 0.445 391 R N 0.605 121.094 120.500 -0.018 0.000 2.073 391 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 391 R C 1.601 177.903 176.300 0.003 0.000 1.134 391 R CA 1.955 58.054 56.100 -0.001 0.000 0.952 391 R CB -0.436 29.865 30.300 0.002 0.000 0.850 391 R HN 0.571 nan 8.270 nan 0.000 0.433 392 K N 0.157 120.552 120.400 -0.009 0.000 2.365 392 K HA -0.033 4.285 4.320 -0.002 0.000 0.199 392 K C 1.867 178.470 176.600 0.004 0.000 1.045 392 K CA 1.372 57.657 56.287 -0.003 0.000 0.962 392 K CB 0.142 32.630 32.500 -0.019 0.000 0.759 392 K HN 0.306 nan 8.250 nan 0.000 0.469 393 S N -0.026 115.673 115.700 -0.001 0.000 2.527 393 S HA 0.084 4.552 4.470 -0.002 0.000 0.227 393 S C 1.728 176.343 174.600 0.025 0.000 1.059 393 S CA -0.441 57.765 58.200 0.010 0.000 0.919 393 S CB 0.091 63.285 63.200 -0.009 0.000 0.805 393 S HN 0.116 nan 8.310 nan 0.000 0.500 394 R N 0.861 121.371 120.500 0.017 0.000 2.293 394 R HA 0.195 4.534 4.340 -0.002 0.000 0.219 394 R C 2.254 178.577 176.300 0.039 0.000 1.091 394 R CA 0.415 56.530 56.100 0.024 0.000 1.004 394 R CB -0.187 30.122 30.300 0.016 0.000 0.865 394 R HN 0.250 nan 8.270 nan 0.000 0.469 395 R N 0.994 121.517 120.500 0.039 0.000 2.062 395 R HA 0.013 4.352 4.340 -0.002 0.000 0.226 395 R C 2.036 178.371 176.300 0.058 0.000 1.125 395 R CA 0.957 57.083 56.100 0.043 0.000 0.966 395 R CB -0.163 30.159 30.300 0.036 0.000 0.861 395 R HN 0.122 nan 8.270 nan 0.000 0.433 396 I N 0.145 120.764 120.570 0.081 0.000 2.361 396 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 396 I C 2.282 178.551 176.117 0.253 0.000 1.133 396 I CA 1.103 62.484 61.300 0.136 0.000 1.413 396 I CB -1.412 36.699 38.000 0.185 0.000 1.073 396 I HN 0.068 nan 8.210 nan 0.000 0.424 397 S N 0.879 116.690 115.700 0.186 0.000 2.395 397 S HA -0.080 4.389 4.470 -0.002 0.000 0.225 397 S C 1.975 176.669 174.600 0.157 0.000 1.027 397 S CA 0.537 58.851 58.200 0.190 0.000 0.965 397 S CB -0.213 63.043 63.200 0.092 0.000 0.812 397 S HN 0.338 nan 8.310 nan 0.000 0.482 398 L N 2.348 123.628 121.223 0.094 0.000 1.970 398 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 398 L C 2.380 179.287 176.870 0.061 0.000 1.071 398 L CA 2.087 56.963 54.840 0.060 0.000 0.751 398 L CB -0.832 41.246 42.059 0.032 0.000 0.889 398 L HN 0.188 nan 8.230 nan 0.000 0.432 399 E N -0.597 119.624 120.200 0.036 0.000 2.085 399 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 399 E C 2.236 178.811 176.600 -0.041 0.000 0.994 399 E CA 1.479 57.860 56.400 -0.032 0.000 0.801 399 E CB -0.539 29.101 29.700 -0.101 0.000 0.743 399 E HN 0.506 nan 8.360 nan 0.000 0.453 400 F N 0.376 120.332 119.950 0.010 0.000 2.216 400 F HA -0.106 4.420 4.527 -0.002 0.000 0.300 400 F C 2.225 178.030 175.800 0.008 0.000 1.085 400 F CA 1.030 59.036 58.000 0.010 0.000 1.326 400 F CB -0.024 38.985 39.000 0.015 0.000 1.027 400 F HN -0.003 nan 8.300 nan 0.000 0.497 401 M N -1.215 118.510 119.600 0.207 0.000 2.431 401 M HA 0.119 4.598 4.480 -0.002 0.000 0.237 401 M C 1.392 177.684 176.300 -0.014 0.000 1.130 401 M CA 0.669 56.058 55.300 0.148 0.000 1.002 401 M CB -0.078 32.717 32.600 0.325 0.000 1.524 401 M HN 0.209 nan 8.290 nan 0.000 0.482 402 L N -0.269 120.945 121.223 -0.016 0.000 2.638 402 L HA 0.050 4.389 4.340 -0.002 0.000 0.232 402 L C 1.709 178.540 176.870 -0.066 0.000 1.099 402 L CA 0.174 54.990 54.840 -0.039 0.000 0.883 402 L CB 0.319 42.372 42.059 -0.010 0.000 1.136 402 L HN 0.106 nan 8.230 nan 0.000 0.492 403 E N -0.216 119.944 120.200 -0.067 0.000 2.250 403 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 403 E C 1.954 178.507 176.600 -0.078 0.000 0.986 403 E CA 0.613 56.974 56.400 -0.065 0.000 0.849 403 E CB 0.098 29.758 29.700 -0.067 0.000 0.797 403 E HN 0.351 nan 8.360 nan 0.000 0.482 404 Q N 0.309 120.027 119.800 -0.137 0.000 2.089 404 Q HA 0.121 4.460 4.340 -0.002 0.000 0.195 404 Q C 2.175 178.018 176.000 -0.262 0.000 0.963 404 Q CA 1.173 56.873 55.803 -0.170 0.000 0.834 404 Q CB -0.251 28.299 28.738 -0.312 0.000 0.906 404 Q HN 0.229 nan 8.270 nan 0.000 0.452 405 A N 1.725 124.218 122.820 -0.545 0.000 1.917 405 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 405 A C 1.822 179.393 177.584 -0.022 0.000 1.182 405 A CA 1.973 53.833 52.037 -0.295 0.000 0.633 405 A CB -0.895 18.024 19.000 -0.134 0.000 0.819 405 A HN 0.491 nan 8.150 nan 0.000 0.448 406 N N -0.853 117.823 118.700 -0.039 0.000 2.142 406 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 406 N C 1.876 177.371 175.510 -0.024 0.000 1.023 406 N CA 1.145 54.193 53.050 -0.004 0.000 0.852 406 N CB -0.153 38.324 38.487 -0.016 0.000 0.998 406 N HN 0.474 nan 8.380 nan 0.000 0.424 407 K N 0.406 120.745 120.400 -0.101 0.000 2.074 407 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 407 K C 0.216 176.543 176.600 -0.455 0.000 1.048 407 K CA 1.332 57.433 56.287 -0.309 0.000 0.926 407 K CB -0.014 32.194 32.500 -0.487 0.000 0.713 407 K HN 0.195 nan 8.250 nan 0.000 0.444 408 F N -0.797 119.113 119.950 -0.066 0.000 2.668 408 F HA 0.321 4.847 4.527 -0.002 0.000 0.301 408 F C 1.450 177.321 175.800 0.117 0.000 1.106 408 F CA -0.163 57.784 58.000 -0.088 0.000 1.289 408 F CB 0.103 38.928 39.000 -0.292 0.000 1.006 408 F HN -0.066 nan 8.300 nan 0.000 0.535 409 A N 0.648 123.607 122.820 0.231 0.000 1.986 409 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 409 A C 2.086 179.791 177.584 0.202 0.000 1.171 409 A CA 2.099 54.250 52.037 0.190 0.000 0.640 409 A CB -0.415 18.656 19.000 0.117 0.000 0.811 409 A HN 0.376 nan 8.150 nan 0.000 0.451 410 N N -1.000 117.839 118.700 0.231 0.000 2.356 410 N HA 0.017 4.756 4.740 -0.002 0.000 0.178 410 N C -0.195 175.428 175.510 0.188 0.000 1.075 410 N CA -0.014 53.135 53.050 0.164 0.000 0.889 410 N CB -0.189 38.345 38.487 0.079 0.000 0.999 410 N HN 0.625 nan 8.380 nan 0.000 0.464 411 H N 1.438 120.595 119.070 0.145 0.000 3.125 411 H HA -0.016 4.538 4.556 -0.002 0.000 0.310 411 H C 0.751 176.166 175.328 0.145 0.000 0.980 411 H CA 0.305 56.449 56.048 0.161 0.000 1.422 411 H CB 1.153 31.057 29.762 0.236 0.000 1.432 411 H HN -0.155 nan 8.280 nan 0.000 0.577 412 K N 1.672 122.180 120.400 0.180 0.000 2.360 412 K HA 0.005 4.324 4.320 -0.002 0.000 0.201 412 K C 0.353 177.126 176.600 0.288 0.000 1.046 412 K CA 0.864 57.242 56.287 0.153 0.000 0.940 412 K CB 0.375 32.862 32.500 -0.021 0.000 0.748 412 K HN 0.677 nan 8.250 nan 0.000 0.465 413 A N -0.370 122.599 122.820 0.249 0.000 2.544 413 A HA 0.663 4.982 4.320 -0.002 0.000 0.291 413 A C -1.551 175.945 177.584 -0.145 0.000 1.055 413 A CA -0.902 51.171 52.037 0.061 0.000 0.651 413 A CB 0.788 19.828 19.000 0.066 0.000 1.296 413 A HN 0.125 nan 8.150 nan 0.000 0.431 414 I N -3.716 116.553 120.570 -0.503 0.000 2.908 414 I HA 0.767 4.936 4.170 -0.002 0.000 0.300 414 I C -1.404 174.321 176.117 -0.654 0.000 1.385 414 I CA -0.871 60.157 61.300 -0.453 0.000 1.004 414 I CB 1.903 39.662 38.000 -0.402 0.000 1.309 414 I HN 0.713 nan 8.210 nan 0.000 0.449 415 W N 2.210 123.367 121.300 -0.239 0.000 2.850 415 W HA 0.639 5.298 4.660 -0.002 0.000 0.349 415 W C -1.648 174.557 176.519 -0.523 0.000 1.133 415 W CA -0.637 56.615 57.345 -0.154 0.000 1.117 415 W CB 2.092 31.549 29.460 -0.005 0.000 1.442 415 W HN 0.326 nan 8.180 nan 0.000 0.575 416 F N 1.884 121.911 119.950 0.128 0.000 2.612 416 F HA 0.286 4.812 4.527 -0.002 0.000 0.332 416 F C -1.920 173.745 175.800 -0.225 0.000 1.167 416 F CA -2.208 55.686 58.000 -0.177 0.000 0.970 416 F CB 1.248 39.989 39.000 -0.431 0.000 1.234 416 F HN -0.259 nan 8.300 nan 0.000 0.453 417 P HA 0.106 nan 4.420 nan 0.000 0.272 417 P C -1.296 175.914 177.300 -0.151 0.000 1.223 417 P CA 0.121 63.121 63.100 -0.165 0.000 0.784 417 P CB 1.152 32.532 31.700 -0.534 0.000 0.923 418 Y N 0.093 120.459 120.300 0.110 0.000 2.598 418 Y HA 0.465 5.014 4.550 -0.002 0.000 0.340 418 Y C 0.920 176.833 175.900 0.021 0.000 1.038 418 Y CA -0.389 57.740 58.100 0.049 0.000 1.100 418 Y CB 2.160 40.606 38.460 -0.023 0.000 1.281 418 Y HN 0.395 nan 8.280 nan 0.000 0.488 419 N N 0.109 118.871 118.700 0.104 0.000 2.831 419 N HA 0.670 5.409 4.740 -0.002 0.000 0.276 419 N C -1.652 173.791 175.510 -0.112 0.000 1.416 419 N CA -0.828 52.166 53.050 -0.094 0.000 0.799 419 N CB 1.978 40.459 38.487 -0.010 0.000 1.554 419 N HN 0.421 nan 8.380 nan 0.000 0.541 420 M N 0.452 119.938 119.600 -0.190 0.000 2.619 420 M HA 0.340 4.819 4.480 -0.002 0.000 0.297 420 M C -1.315 174.949 176.300 -0.060 0.000 1.229 420 M CA -0.766 54.434 55.300 -0.167 0.000 0.860 420 M CB 1.952 34.306 32.600 -0.410 0.000 1.741 420 M HN 0.473 nan 8.290 nan 0.000 0.462 421 D N 0.648 121.041 120.400 -0.011 0.000 2.433 421 D HA 0.186 4.825 4.640 -0.002 0.000 0.255 421 D C 0.500 176.833 176.300 0.056 0.000 1.226 421 D CA 0.002 54.013 54.000 0.018 0.000 1.015 421 D CB 0.814 41.605 40.800 -0.014 0.000 1.091 421 D HN 0.664 nan 8.370 nan 0.000 0.527 422 W N 0.321 121.679 121.300 0.096 0.000 2.905 422 W HA 0.129 4.788 4.660 -0.002 0.000 0.251 422 W C 0.848 177.509 176.519 0.237 0.000 1.305 422 W CA -0.087 57.362 57.345 0.173 0.000 1.465 422 W CB -0.355 29.165 29.460 0.100 0.000 1.122 422 W HN 0.194 nan 8.180 nan 0.000 0.659 423 R N 0.306 120.345 120.500 -0.769 0.000 2.334 423 R HA 0.259 4.597 4.340 -0.002 0.000 0.212 423 R C 1.781 177.928 176.300 -0.255 0.000 0.897 423 R CA 0.707 56.371 56.100 -0.727 0.000 1.056 423 R CB 0.458 30.174 30.300 -0.973 0.000 1.046 423 R HN 0.328 nan 8.270 nan 0.000 0.513 424 G N 0.794 109.408 108.800 -0.310 0.000 3.031 424 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.198 424 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.198 424 G C -0.248 174.381 174.900 -0.453 0.000 1.242 424 G CA -0.764 43.989 45.100 -0.577 0.000 0.878 424 G HN 0.142 nan 8.290 nan 0.000 0.493 425 R N 1.020 121.355 120.500 -0.275 0.000 2.474 425 R HA 0.202 4.541 4.340 -0.002 0.000 0.275 425 R C 0.624 176.762 176.300 -0.270 0.000 0.945 425 R CA 1.049 56.986 56.100 -0.272 0.000 1.115 425 R CB 0.374 30.550 30.300 -0.206 0.000 0.874 425 R HN 1.011 nan 8.270 nan 0.000 0.421 426 V N 1.867 121.546 119.914 -0.391 0.000 2.370 426 V HA 0.400 4.519 4.120 -0.002 0.000 0.279 426 V C -0.880 175.060 176.094 -0.257 0.000 1.029 426 V CA -0.760 61.380 62.300 -0.267 0.000 0.870 426 V CB 0.678 32.300 31.823 -0.334 0.000 0.984 426 V HN 0.473 nan 8.190 nan 0.000 0.451 427 Y N 3.262 123.568 120.300 0.010 0.000 2.446 427 Y HA 0.788 5.337 4.550 -0.002 0.000 0.338 427 Y C 0.631 176.566 175.900 0.057 0.000 1.055 427 Y CA -0.405 57.716 58.100 0.035 0.000 1.101 427 Y CB 2.140 40.581 38.460 -0.030 0.000 1.221 427 Y HN 0.962 nan 8.280 nan 0.000 0.460 428 A N 2.051 124.865 122.820 -0.010 0.000 2.289 428 A HA 0.456 4.774 4.320 -0.002 0.000 0.298 428 A C 0.733 178.185 177.584 -0.220 0.000 1.208 428 A CA -0.503 51.220 52.037 -0.522 0.000 0.845 428 A CB 0.265 18.786 19.000 -0.797 0.000 1.125 428 A HN 0.792 nan 8.150 nan 0.000 0.517 429 V N 2.776 122.573 119.914 -0.196 0.000 2.282 429 V HA -0.178 3.941 4.120 -0.002 0.000 0.249 429 V C 1.759 177.883 176.094 0.050 0.000 1.057 429 V CA 2.280 64.528 62.300 -0.086 0.000 1.032 429 V CB -0.983 30.721 31.823 -0.197 0.000 0.645 429 V HN 0.987 nan 8.190 nan 0.000 0.447 430 S N -0.142 115.597 115.700 0.066 0.000 2.576 430 S HA 0.174 4.643 4.470 -0.002 0.000 0.276 430 S C 0.903 175.590 174.600 0.146 0.000 1.339 430 S CA -0.079 58.241 58.200 0.201 0.000 1.039 430 S CB 0.986 64.322 63.200 0.226 0.000 0.902 430 S HN 0.370 nan 8.310 nan 0.000 0.516 431 M N 1.296 120.994 119.600 0.163 0.000 2.080 431 M HA 0.026 4.505 4.480 -0.002 0.000 0.260 431 M C 0.203 176.577 176.300 0.124 0.000 1.068 431 M CA 1.412 56.765 55.300 0.089 0.000 1.109 431 M CB -0.132 32.483 32.600 0.024 0.000 1.342 431 M HN 0.744 nan 8.290 nan 0.000 0.405 432 F N 3.116 123.095 119.950 0.049 0.000 2.444 432 F HA 0.298 4.824 4.527 -0.002 0.000 0.360 432 F C -0.065 175.766 175.800 0.052 0.000 1.106 432 F CA -0.370 57.659 58.000 0.048 0.000 1.170 432 F CB -0.041 39.012 39.000 0.088 0.000 1.113 432 F HN 0.364 nan 8.300 nan 0.000 0.521 433 N N 5.143 123.472 118.700 -0.617 0.000 2.927 433 N HA 0.386 5.125 4.740 -0.002 0.000 0.248 433 N C -2.833 172.053 175.510 -1.040 0.000 1.443 433 N CA -1.695 50.794 53.050 -0.934 0.000 0.870 433 N CB 2.119 40.178 38.487 -0.713 0.000 1.444 433 N HN 0.159 nan 8.380 nan 0.000 0.519 434 P HA -0.061 nan 4.420 nan 0.000 0.247 434 P C -0.539 176.484 177.300 -0.462 0.000 1.225 434 P CA 0.897 63.464 63.100 -0.888 0.000 0.768 434 P CB 0.027 30.979 31.700 -1.247 0.000 1.020 435 Q N 0.324 119.880 119.800 -0.407 0.000 2.715 435 Q HA 0.452 4.791 4.340 -0.002 0.000 0.399 435 Q C 0.601 176.513 176.000 -0.147 0.000 1.017 435 Q CA -0.496 55.185 55.803 -0.203 0.000 1.077 435 Q CB 1.056 29.705 28.738 -0.149 0.000 1.350 435 Q HN 0.146 nan 8.270 nan 0.000 0.421 436 G N 0.632 109.341 108.800 -0.151 0.000 3.243 436 G HA2 0.269 4.228 3.960 -0.002 0.000 0.248 436 G HA3 0.269 4.228 3.960 -0.002 0.000 0.248 436 G C -0.481 174.382 174.900 -0.061 0.000 1.267 436 G CA -0.873 44.168 45.100 -0.097 0.000 0.906 436 G HN 0.460 nan 8.290 nan 0.000 0.592 437 N N 0.064 118.738 118.700 -0.044 0.000 2.231 437 N HA 0.041 4.780 4.740 -0.002 0.000 0.223 437 N C 0.956 176.453 175.510 -0.022 0.000 1.329 437 N CA 0.534 53.568 53.050 -0.026 0.000 0.889 437 N CB 0.467 38.941 38.487 -0.022 0.000 1.125 437 N HN 0.510 nan 8.380 nan 0.000 0.447 438 D N -0.411 119.996 120.400 0.012 0.000 2.219 438 D HA -0.242 4.397 4.640 -0.002 0.000 0.205 438 D C 1.517 177.838 176.300 0.035 0.000 0.970 438 D CA 1.016 55.051 54.000 0.058 0.000 0.851 438 D CB -0.302 40.578 40.800 0.132 0.000 0.943 438 D HN 0.711 nan 8.370 nan 0.000 0.488 439 M N 0.449 119.986 119.600 -0.104 0.000 2.175 439 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 439 M C 1.375 177.597 176.300 -0.129 0.000 1.063 439 M CA 1.670 56.755 55.300 -0.358 0.000 1.119 439 M CB -0.170 32.087 32.600 -0.571 0.000 1.377 439 M HN -0.038 nan 8.290 nan 0.000 0.415 440 T N 0.481 114.999 114.554 -0.061 0.000 2.812 440 T HA -0.073 4.276 4.350 -0.002 0.000 0.264 440 T C 1.743 176.400 174.700 -0.072 0.000 1.042 440 T CA 1.221 63.297 62.100 -0.040 0.000 1.140 440 T CB -0.211 68.579 68.868 -0.130 0.000 0.870 440 T HN 0.439 nan 8.240 nan 0.000 0.445 441 K N 0.713 121.083 120.400 -0.049 0.000 2.152 441 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 441 K C 2.541 179.195 176.600 0.090 0.000 1.048 441 K CA 1.322 57.608 56.287 -0.002 0.000 0.933 441 K CB -0.378 32.140 32.500 0.030 0.000 0.721 441 K HN 0.428 nan 8.250 nan 0.000 0.447 442 G N 0.700 109.576 108.800 0.127 0.000 2.426 442 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.214 442 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.214 442 G C 1.324 176.348 174.900 0.207 0.000 1.156 442 G CA 0.003 45.223 45.100 0.200 0.000 0.802 442 G HN 0.102 nan 8.290 nan 0.000 0.534 443 L N 0.031 121.364 121.223 0.182 0.000 2.549 443 L HA 0.194 4.532 4.340 -0.002 0.000 0.230 443 L C 0.587 177.620 176.870 0.272 0.000 1.162 443 L CA 0.179 55.159 54.840 0.233 0.000 0.834 443 L CB -0.237 41.983 42.059 0.269 0.000 0.947 443 L HN 0.109 nan 8.230 nan 0.000 0.452 444 L N -1.823 119.538 121.223 0.231 0.000 2.319 444 L HA 0.632 4.971 4.340 -0.002 0.000 0.267 444 L C -0.154 176.935 176.870 0.366 0.000 1.011 444 L CA -0.393 54.627 54.840 0.299 0.000 0.818 444 L CB 2.162 44.316 42.059 0.158 0.000 1.316 444 L HN -0.262 nan 8.230 nan 0.000 0.432 445 T N 1.060 115.881 114.554 0.444 0.000 2.977 445 T HA 0.373 4.722 4.350 -0.002 0.000 0.345 445 T C -1.025 173.675 174.700 0.000 0.000 1.562 445 T CA -0.627 61.609 62.100 0.227 0.000 1.090 445 T CB 0.859 69.806 68.868 0.131 0.000 1.383 445 T HN 0.369 nan 8.240 nan 0.000 0.484 446 L N 3.021 124.020 121.223 -0.373 0.000 2.559 446 L HA 0.326 4.665 4.340 -0.002 0.000 0.282 446 L C 1.304 177.959 176.870 -0.359 0.000 1.232 446 L CA -0.011 54.460 54.840 -0.615 0.000 0.885 446 L CB 0.465 42.177 42.059 -0.578 0.000 1.131 446 L HN 0.887 nan 8.230 nan 0.000 0.498 447 A N 4.941 127.507 122.820 -0.423 0.000 3.012 447 A HA 0.282 4.601 4.320 -0.002 0.000 0.295 447 A C 0.286 177.464 177.584 -0.677 0.000 1.338 447 A CA -0.091 51.715 52.037 -0.385 0.000 0.981 447 A CB -0.183 18.644 19.000 -0.289 0.000 1.091 447 A HN 0.708 nan 8.150 nan 0.000 0.602 448 K N -0.164 119.939 120.400 -0.495 0.000 2.579 448 K HA 0.422 4.741 4.320 -0.002 0.000 0.283 448 K C -0.436 175.992 176.600 -0.288 0.000 1.069 448 K CA -0.058 55.944 56.287 -0.476 0.000 0.977 448 K CB 0.547 32.701 32.500 -0.578 0.000 1.334 448 K HN 0.404 nan 8.250 nan 0.000 0.462 449 G N 2.787 111.455 108.800 -0.221 0.000 2.568 449 G HA2 0.606 4.565 3.960 -0.002 0.000 0.313 449 G HA3 0.606 4.565 3.960 -0.002 0.000 0.313 449 G C -1.214 173.597 174.900 -0.147 0.000 1.227 449 G CA -0.637 44.351 45.100 -0.187 0.000 0.979 449 G HN 0.411 nan 8.290 nan 0.000 0.486 450 K N -0.115 120.216 120.400 -0.116 0.000 2.352 450 K HA 0.457 4.776 4.320 -0.002 0.000 0.240 450 K C -2.749 173.815 176.600 -0.060 0.000 1.017 450 K CA -1.717 54.524 56.287 -0.076 0.000 0.851 450 K CB 2.523 34.995 32.500 -0.047 0.000 1.261 450 K HN 0.165 nan 8.250 nan 0.000 0.451 451 P HA 0.039 nan 4.420 nan 0.000 0.276 451 P C 0.016 177.339 177.300 0.038 0.000 1.253 451 P CA -0.135 62.967 63.100 0.004 0.000 0.766 451 P CB 0.304 32.012 31.700 0.014 0.000 0.845 452 I N 2.562 123.175 120.570 0.071 0.000 2.076 452 I HA -0.030 4.139 4.170 -0.002 0.000 0.237 452 I C 1.636 177.823 176.117 0.117 0.000 1.059 452 I CA 1.693 63.062 61.300 0.115 0.000 1.317 452 I CB -1.919 36.188 38.000 0.177 0.000 1.037 452 I HN 0.603 nan 8.210 nan 0.000 0.398 453 G N 0.376 109.237 108.800 0.101 0.000 2.645 453 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.239 453 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.239 453 G C 0.711 175.681 174.900 0.117 0.000 1.331 453 G CA 0.210 45.359 45.100 0.081 0.000 0.890 453 G HN 0.206 nan 8.290 nan 0.000 0.572 454 K N 0.361 120.814 120.400 0.088 0.000 1.965 454 K HA -0.088 4.231 4.320 -0.002 0.000 0.218 454 K C 2.452 179.134 176.600 0.136 0.000 1.048 454 K CA 2.187 58.535 56.287 0.101 0.000 0.960 454 K CB -0.971 31.551 32.500 0.037 0.000 0.732 454 K HN 0.714 nan 8.250 nan 0.000 0.444 455 E N -0.151 120.100 120.200 0.086 0.000 2.048 455 E HA -0.219 4.130 4.350 -0.002 0.000 0.202 455 E C 2.038 178.772 176.600 0.224 0.000 1.021 455 E CA 1.460 57.919 56.400 0.099 0.000 0.825 455 E CB -0.486 29.291 29.700 0.127 0.000 0.756 455 E HN 0.509 nan 8.360 nan 0.000 0.454 456 G N 0.875 109.823 108.800 0.247 0.000 2.764 456 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.219 456 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.219 456 G C 1.336 176.422 174.900 0.310 0.000 1.259 456 G CA 1.409 46.677 45.100 0.280 0.000 0.793 456 G HN 0.350 nan 8.290 nan 0.000 0.633 457 Y N 0.571 120.975 120.300 0.172 0.000 2.271 457 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 457 Y C 2.379 178.405 175.900 0.210 0.000 1.189 457 Y CA 1.779 59.991 58.100 0.186 0.000 1.229 457 Y CB -0.502 38.047 38.460 0.148 0.000 0.973 457 Y HN 0.387 nan 8.280 nan 0.000 0.537 458 Y N -1.626 118.646 120.300 -0.046 0.000 2.130 458 Y HA -0.192 4.357 4.550 -0.002 0.000 0.287 458 Y C 1.975 177.767 175.900 -0.180 0.000 1.124 458 Y CA 1.635 59.590 58.100 -0.242 0.000 1.118 458 Y CB -1.244 36.956 38.460 -0.433 0.000 0.994 458 Y HN 0.127 nan 8.280 nan 0.000 0.497 459 W N -0.134 121.057 121.300 -0.182 0.000 2.392 459 W HA -0.174 4.485 4.660 -0.002 0.000 0.279 459 W C 2.202 178.691 176.519 -0.049 0.000 1.225 459 W CA 0.537 57.758 57.345 -0.206 0.000 1.233 459 W CB -0.292 29.154 29.460 -0.024 0.000 1.122 459 W HN 0.218 nan 8.180 nan 0.000 0.561 460 L N 1.299 122.644 121.223 0.204 0.000 2.046 460 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 460 L C 2.215 179.159 176.870 0.124 0.000 1.077 460 L CA 1.905 56.860 54.840 0.191 0.000 0.747 460 L CB -0.850 41.355 42.059 0.244 0.000 0.896 460 L HN -0.220 nan 8.230 nan 0.000 0.432 461 K N -0.061 120.326 120.400 -0.022 0.000 1.985 461 K HA -0.088 4.231 4.320 -0.002 0.000 0.210 461 K C 2.135 178.647 176.600 -0.147 0.000 1.047 461 K CA 1.512 57.746 56.287 -0.088 0.000 0.932 461 K CB -0.666 31.737 32.500 -0.161 0.000 0.716 461 K HN 0.303 nan 8.250 nan 0.000 0.439 462 I N 1.047 121.497 120.570 -0.199 0.000 2.194 462 I HA -0.299 3.870 4.170 -0.002 0.000 0.246 462 I C 2.512 178.583 176.117 -0.076 0.000 1.093 462 I CA 1.608 62.820 61.300 -0.147 0.000 1.355 462 I CB -1.367 36.548 38.000 -0.141 0.000 1.046 462 I HN 0.308 nan 8.210 nan 0.000 0.413 463 H N 1.284 120.256 119.070 -0.163 0.000 2.253 463 H HA -0.135 4.420 4.556 -0.002 0.000 0.296 463 H C 2.296 177.378 175.328 -0.410 0.000 1.067 463 H CA 2.359 58.202 56.048 -0.341 0.000 1.245 463 H CB -0.772 28.800 29.762 -0.316 0.000 1.364 463 H HN 0.259 nan 8.280 nan 0.000 0.494 464 G N -0.302 108.093 108.800 -0.675 0.000 2.516 464 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.221 464 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.221 464 G C 1.722 176.311 174.900 -0.517 0.000 1.107 464 G CA 0.997 45.351 45.100 -1.243 0.000 0.747 464 G HN 0.685 nan 8.290 nan 0.000 0.567 465 A N 1.674 124.318 122.820 -0.293 0.000 1.832 465 A HA -0.052 4.267 4.320 -0.002 0.000 0.214 465 A C 2.284 179.758 177.584 -0.183 0.000 1.204 465 A CA 1.590 53.587 52.037 -0.067 0.000 0.606 465 A CB -0.522 18.484 19.000 0.009 0.000 0.849 465 A HN 0.321 nan 8.150 nan 0.000 0.445 466 N N 0.280 118.850 118.700 -0.216 0.000 2.247 466 N HA -0.192 4.547 4.740 -0.002 0.000 0.189 466 N C 1.631 176.972 175.510 -0.281 0.000 1.009 466 N CA 1.735 54.650 53.050 -0.225 0.000 0.872 466 N CB -0.978 37.363 38.487 -0.242 0.000 0.980 466 N HN 0.571 nan 8.380 nan 0.000 0.436 467 C N 0.373 119.465 119.300 -0.346 0.000 2.446 467 C HA 0.160 4.618 4.460 -0.002 0.000 0.279 467 C C 2.781 177.598 174.990 -0.289 0.000 1.366 467 C CA 0.253 59.119 59.018 -0.253 0.000 1.763 467 C CB -1.140 26.515 27.740 -0.142 0.000 1.929 467 C HN 0.495 nan 8.230 nan 0.000 0.509 468 A N -0.392 122.202 122.820 -0.377 0.000 1.903 468 A HA 0.436 4.755 4.320 -0.002 0.000 0.213 468 A C 1.984 179.314 177.584 -0.424 0.000 1.185 468 A CA 1.812 53.503 52.037 -0.578 0.000 0.628 468 A CB -0.507 18.239 19.000 -0.423 0.000 0.830 468 A HN 0.910 nan 8.150 nan 0.000 0.446 469 G N -2.467 106.130 108.800 -0.339 0.000 2.935 469 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.213 469 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.213 469 G C 0.264 175.006 174.900 -0.263 0.000 0.984 469 G CA 0.088 45.025 45.100 -0.272 0.000 0.790 469 G HN 0.618 nan 8.290 nan 0.000 0.538 470 V N 3.000 122.701 119.914 -0.355 0.000 2.085 470 V HA 0.225 4.344 4.120 -0.002 0.000 0.282 470 V C 1.062 177.071 176.094 -0.141 0.000 1.787 470 V CA 1.453 63.562 62.300 -0.318 0.000 1.715 470 V CB -0.680 30.830 31.823 -0.521 0.000 1.501 470 V HN 0.608 nan 8.190 nan 0.000 0.506 471 D N -1.300 119.043 120.400 -0.095 0.000 2.395 471 D HA 0.069 4.708 4.640 -0.002 0.000 0.213 471 D C 1.525 177.839 176.300 0.024 0.000 1.110 471 D CA -0.230 53.764 54.000 -0.009 0.000 0.835 471 D CB 0.357 41.146 40.800 -0.018 0.000 0.965 471 D HN 0.219 nan 8.370 nan 0.000 0.505 472 K N 0.564 120.960 120.400 -0.007 0.000 2.121 472 K HA 0.116 4.435 4.320 -0.002 0.000 0.203 472 K C 1.182 177.781 176.600 -0.002 0.000 1.041 472 K CA -0.043 56.247 56.287 0.005 0.000 0.969 472 K CB -0.721 31.775 32.500 -0.007 0.000 0.799 472 K HN 0.217 nan 8.250 nan 0.000 0.456 473 V N 4.675 124.585 119.914 -0.007 0.000 3.367 473 V HA -0.003 4.116 4.120 -0.002 0.000 0.304 473 V C -2.088 174.010 176.094 0.007 0.000 1.131 473 V CA -1.034 61.265 62.300 -0.001 0.000 1.233 473 V CB 0.443 32.270 31.823 0.005 0.000 1.021 473 V HN 0.209 nan 8.190 nan 0.000 0.497 474 P HA 0.133 nan 4.420 nan 0.000 0.277 474 P C 0.459 177.833 177.300 0.123 0.000 1.240 474 P CA -0.190 62.877 63.100 -0.054 0.000 0.798 474 P CB 0.525 32.194 31.700 -0.051 0.000 0.979 475 F N 1.605 121.606 119.950 0.085 0.000 2.087 475 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 475 F C -0.398 175.463 175.800 0.102 0.000 1.100 475 F CA 1.612 59.673 58.000 0.103 0.000 1.226 475 F CB -3.196 35.892 39.000 0.146 0.000 0.983 475 F HN 0.358 nan 8.300 nan 0.000 0.479 476 P HA -0.156 nan 4.420 nan 0.000 0.215 476 P C 1.158 178.554 177.300 0.159 0.000 1.157 476 P CA 1.817 65.032 63.100 0.192 0.000 0.868 476 P CB -0.090 31.689 31.700 0.131 0.000 0.788 477 E N -1.234 119.050 120.200 0.140 0.000 2.502 477 E HA -0.049 4.300 4.350 -0.002 0.000 0.194 477 E C 2.046 178.740 176.600 0.157 0.000 1.062 477 E CA 0.005 56.482 56.400 0.128 0.000 0.867 477 E CB -0.148 29.608 29.700 0.094 0.000 0.888 477 E HN 0.162 nan 8.360 nan 0.000 0.510 478 R N 0.746 121.355 120.500 0.182 0.000 2.080 478 R HA -0.036 4.303 4.340 -0.002 0.000 0.222 478 R C 2.114 178.528 176.300 0.189 0.000 1.107 478 R CA 0.512 56.724 56.100 0.187 0.000 0.980 478 R CB 0.127 30.572 30.300 0.240 0.000 0.879 478 R HN 0.086 nan 8.270 nan 0.000 0.439 479 I N 1.598 122.264 120.570 0.161 0.000 2.076 479 I HA -0.297 3.872 4.170 -0.002 0.000 0.237 479 I C 2.137 178.342 176.117 0.146 0.000 1.059 479 I CA 1.499 62.876 61.300 0.128 0.000 1.317 479 I CB -0.848 37.242 38.000 0.150 0.000 1.037 479 I HN 0.106 nan 8.210 nan 0.000 0.398 480 K N 0.762 121.253 120.400 0.151 0.000 2.030 480 K HA -0.284 4.035 4.320 -0.002 0.000 0.222 480 K C 1.970 178.662 176.600 0.154 0.000 1.056 480 K CA 1.801 58.172 56.287 0.139 0.000 0.957 480 K CB -1.266 31.314 32.500 0.133 0.000 0.727 480 K HN 0.211 nan 8.250 nan 0.000 0.452 481 F N 0.918 120.917 119.950 0.081 0.000 2.127 481 F HA -0.318 4.208 4.527 -0.002 0.000 0.299 481 F C 1.721 177.593 175.800 0.120 0.000 1.068 481 F CA 1.730 59.786 58.000 0.094 0.000 1.263 481 F CB -0.327 38.722 39.000 0.081 0.000 1.016 481 F HN 0.077 nan 8.300 nan 0.000 0.491 482 I N -0.209 120.328 120.570 -0.054 0.000 2.162 482 I HA -0.241 3.928 4.170 -0.002 0.000 0.238 482 I C 2.258 178.323 176.117 -0.088 0.000 1.076 482 I CA 1.659 62.873 61.300 -0.143 0.000 1.353 482 I CB -0.596 37.401 38.000 -0.005 0.000 1.063 482 I HN 0.042 nan 8.210 nan 0.000 0.408 483 E N 0.864 121.084 120.200 0.033 0.000 2.160 483 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 483 E C 1.945 178.581 176.600 0.061 0.000 0.991 483 E CA 0.955 57.421 56.400 0.111 0.000 0.810 483 E CB -0.130 29.646 29.700 0.127 0.000 0.742 483 E HN 0.349 nan 8.360 nan 0.000 0.466 484 E N 0.298 120.497 120.200 -0.000 0.000 2.333 484 E HA -0.101 4.248 4.350 -0.002 0.000 0.198 484 E C 0.579 177.131 176.600 -0.080 0.000 1.007 484 E CA 0.639 57.027 56.400 -0.019 0.000 0.845 484 E CB -0.044 29.659 29.700 0.006 0.000 0.766 484 E HN 0.305 nan 8.360 nan 0.000 0.507 485 N N -0.074 118.537 118.700 -0.149 0.000 2.291 485 N HA -0.040 4.699 4.740 -0.002 0.000 0.244 485 N C 1.207 176.651 175.510 -0.110 0.000 1.216 485 N CA -0.097 52.823 53.050 -0.218 0.000 0.879 485 N CB 0.394 38.652 38.487 -0.382 0.000 1.167 485 N HN 0.242 nan 8.380 nan 0.000 0.515 486 H N 2.422 121.446 119.070 -0.076 0.000 2.261 486 H HA -0.155 4.400 4.556 -0.002 0.000 0.290 486 H C 0.649 175.995 175.328 0.030 0.000 1.081 486 H CA 1.937 58.012 56.048 0.045 0.000 1.196 486 H CB 0.243 30.058 29.762 0.090 0.000 1.350 486 H HN 0.299 nan 8.280 nan 0.000 0.498 487 E N -0.068 120.297 120.200 0.274 0.000 2.510 487 E HA -0.110 4.239 4.350 -0.002 0.000 0.202 487 E C 1.753 178.332 176.600 -0.034 0.000 1.072 487 E CA 0.176 56.665 56.400 0.148 0.000 0.883 487 E CB 0.113 29.880 29.700 0.112 0.000 0.818 487 E HN 0.507 nan 8.360 nan 0.000 0.548 488 N N 0.350 118.956 118.700 -0.157 0.000 2.368 488 N HA 0.029 4.768 4.740 -0.002 0.000 0.178 488 N C 1.883 177.314 175.510 -0.131 0.000 1.021 488 N CA 0.485 53.342 53.050 -0.322 0.000 0.875 488 N CB 0.174 38.147 38.487 -0.856 0.000 1.020 488 N HN 0.173 nan 8.380 nan 0.000 0.433 489 I N 1.417 121.950 120.570 -0.061 0.000 2.179 489 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 489 I C 2.250 178.368 176.117 0.001 0.000 1.088 489 I CA 0.969 62.287 61.300 0.030 0.000 1.357 489 I CB -0.183 37.751 38.000 -0.109 0.000 1.051 489 I HN 0.044 nan 8.210 nan 0.000 0.409 490 M N 0.648 120.238 119.600 -0.017 0.000 2.080 490 M HA -0.195 4.284 4.480 -0.002 0.000 0.260 490 M C 2.690 179.013 176.300 0.038 0.000 1.068 490 M CA 2.043 57.338 55.300 -0.008 0.000 1.109 490 M CB -1.535 31.047 32.600 -0.029 0.000 1.342 490 M HN 0.321 nan 8.290 nan 0.000 0.405 491 A N -0.238 122.604 122.820 0.036 0.000 2.009 491 A HA -0.202 4.117 4.320 -0.002 0.000 0.222 491 A C 1.695 179.340 177.584 0.101 0.000 1.175 491 A CA 1.568 53.640 52.037 0.059 0.000 0.651 491 A CB -1.233 17.785 19.000 0.031 0.000 0.815 491 A HN 0.636 nan 8.150 nan 0.000 0.459 492 C N 0.038 119.403 119.300 0.108 0.000 3.506 492 C HA 0.525 4.984 4.460 -0.002 0.000 0.578 492 C C 1.657 176.705 174.990 0.096 0.000 1.153 492 C CA 0.019 59.106 59.018 0.115 0.000 1.248 492 C CB -1.815 25.981 27.740 0.094 0.000 1.532 492 C HN 0.603 nan 8.230 nan 0.000 0.646 493 A N 0.660 123.561 122.820 0.135 0.000 2.545 493 A HA 0.280 4.599 4.320 -0.002 0.000 0.263 493 A C 0.859 178.529 177.584 0.143 0.000 1.202 493 A CA -0.001 52.130 52.037 0.157 0.000 0.959 493 A CB 0.100 19.171 19.000 0.117 0.000 1.124 493 A HN 0.606 nan 8.150 nan 0.000 0.543 494 K N 0.297 120.788 120.400 0.152 0.000 3.413 494 K HA 0.093 4.412 4.320 -0.002 0.000 0.180 494 K C 1.015 177.732 176.600 0.195 0.000 1.038 494 K CA 0.646 57.025 56.287 0.152 0.000 0.864 494 K CB 0.589 33.165 32.500 0.127 0.000 0.739 494 K HN 0.404 nan 8.250 nan 0.000 0.477 495 S N 1.229 117.049 115.700 0.200 0.000 2.457 495 S HA -0.232 4.237 4.470 -0.002 0.000 0.269 495 S C -0.199 174.636 174.600 0.393 0.000 1.139 495 S CA 1.959 60.306 58.200 0.246 0.000 1.176 495 S CB -1.494 61.746 63.200 0.067 0.000 1.088 495 S HN 0.319 nan 8.310 nan 0.000 0.443 496 P HA 0.240 nan 4.420 nan 0.000 0.217 496 P C 0.756 178.274 177.300 0.363 0.000 1.153 496 P CA 0.304 63.643 63.100 0.399 0.000 0.843 496 P CB -0.167 31.772 31.700 0.398 0.000 0.794 497 L N 1.783 123.163 121.223 0.261 0.000 2.485 497 L HA 0.013 4.352 4.340 -0.002 0.000 0.275 497 L C 1.383 178.369 176.870 0.192 0.000 1.207 497 L CA 0.229 55.184 54.840 0.191 0.000 0.855 497 L CB -0.207 41.938 42.059 0.144 0.000 1.114 497 L HN -0.109 nan 8.230 nan 0.000 0.485 498 E N 2.280 122.577 120.200 0.163 0.000 2.413 498 E HA -0.181 4.168 4.350 -0.002 0.000 0.210 498 E C 0.690 177.392 176.600 0.170 0.000 1.273 498 E CA 0.763 57.254 56.400 0.150 0.000 1.009 498 E CB -0.665 29.099 29.700 0.107 0.000 1.008 498 E HN 0.637 nan 8.360 nan 0.000 0.543 499 N N -0.297 118.537 118.700 0.223 0.000 2.430 499 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 499 N C 0.844 176.531 175.510 0.295 0.000 1.032 499 N CA 1.332 54.552 53.050 0.283 0.000 0.893 499 N CB -0.363 38.295 38.487 0.285 0.000 0.957 499 N HN 0.252 nan 8.380 nan 0.000 0.442 500 T N 0.329 114.994 114.554 0.185 0.000 3.003 500 T HA -0.194 4.155 4.350 -0.002 0.000 0.270 500 T C 1.225 175.833 174.700 -0.153 0.000 1.153 500 T CA 0.454 62.507 62.100 -0.077 0.000 1.089 500 T CB -0.362 68.486 68.868 -0.034 0.000 0.838 500 T HN 0.420 nan 8.240 nan 0.000 0.562 501 W N 2.362 123.635 121.300 -0.044 0.000 2.244 501 W HA -0.314 4.345 4.660 -0.002 0.000 0.336 501 W C 2.046 178.593 176.519 0.046 0.000 1.352 501 W CA 1.983 59.345 57.345 0.028 0.000 1.343 501 W CB -0.737 28.808 29.460 0.141 0.000 1.111 501 W HN 0.620 nan 8.180 nan 0.000 0.481 502 W N -0.572 120.832 121.300 0.172 0.000 2.335 502 W HA -0.143 4.516 4.660 -0.002 0.000 0.311 502 W C 1.958 178.425 176.519 -0.086 0.000 1.213 502 W CA 1.849 59.260 57.345 0.110 0.000 1.274 502 W CB -1.914 27.655 29.460 0.182 0.000 1.148 502 W HN 0.097 nan 8.180 nan 0.000 0.498 503 A N 1.604 123.754 122.820 -1.116 0.000 2.032 503 A HA -0.234 4.085 4.320 -0.002 0.000 0.221 503 A C 1.904 179.206 177.584 -0.471 0.000 1.165 503 A CA 1.894 53.330 52.037 -1.001 0.000 0.645 503 A CB -0.881 17.406 19.000 -1.189 0.000 0.807 503 A HN 0.544 nan 8.150 nan 0.000 0.453 504 E N -0.112 119.841 120.200 -0.412 0.000 2.511 504 E HA -0.033 4.316 4.350 -0.002 0.000 0.196 504 E C 0.112 176.498 176.600 -0.356 0.000 1.066 504 E CA -0.029 56.180 56.400 -0.318 0.000 0.871 504 E CB 0.073 29.615 29.700 -0.263 0.000 0.863 504 E HN 0.620 nan 8.360 nan 0.000 0.520 505 Q N 0.741 120.287 119.800 -0.423 0.000 2.317 505 Q HA -0.014 4.325 4.340 -0.002 0.000 0.229 505 Q C 0.783 176.612 176.000 -0.285 0.000 0.984 505 Q CA -0.030 55.489 55.803 -0.472 0.000 0.911 505 Q CB 0.725 29.014 28.738 -0.749 0.000 1.217 505 Q HN -0.008 nan 8.270 nan 0.000 0.501 506 D N 0.858 121.095 120.400 -0.271 0.000 2.149 506 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 506 D C -0.252 175.989 176.300 -0.098 0.000 1.001 506 D CA 1.310 55.208 54.000 -0.171 0.000 0.849 506 D CB 0.353 41.048 40.800 -0.175 0.000 0.939 506 D HN 0.442 nan 8.370 nan 0.000 0.449 507 S N -0.193 115.462 115.700 -0.075 0.000 2.539 507 S HA 0.338 4.807 4.470 -0.002 0.000 0.235 507 S C -1.784 172.911 174.600 0.159 0.000 1.326 507 S CA -1.181 57.047 58.200 0.048 0.000 1.183 507 S CB 2.330 65.555 63.200 0.043 0.000 1.073 507 S HN -0.027 nan 8.310 nan 0.000 0.480 508 P HA -0.226 nan 4.420 nan 0.000 0.214 508 P C 0.882 178.477 177.300 0.492 0.000 1.172 508 P CA 1.609 64.915 63.100 0.344 0.000 0.925 508 P CB -0.128 31.668 31.700 0.159 0.000 0.793 509 F N -0.563 119.606 119.950 0.364 0.000 2.234 509 F HA -0.021 4.505 4.527 -0.002 0.000 0.296 509 F C 2.786 178.672 175.800 0.143 0.000 1.089 509 F CA 0.620 58.731 58.000 0.185 0.000 1.343 509 F CB -1.741 37.348 39.000 0.148 0.000 1.040 509 F HN 0.006 nan 8.300 nan 0.000 0.498 510 C N -0.275 119.237 119.300 0.353 0.000 2.460 510 C HA -0.120 4.339 4.460 -0.002 0.000 0.291 510 C C 2.398 177.558 174.990 0.284 0.000 1.493 510 C CA 0.613 59.781 59.018 0.251 0.000 1.748 510 C CB -1.942 25.898 27.740 0.167 0.000 1.656 510 C HN 0.524 nan 8.230 nan 0.000 0.576 511 F N -0.723 119.300 119.950 0.122 0.000 2.537 511 F HA 0.216 4.742 4.527 -0.002 0.000 0.275 511 F C 1.685 177.542 175.800 0.095 0.000 0.947 511 F CA 0.450 58.528 58.000 0.130 0.000 1.238 511 F CB -0.949 38.106 39.000 0.091 0.000 1.071 511 F HN 0.016 nan 8.300 nan 0.000 0.749 512 L N 2.012 123.162 121.223 -0.121 0.000 2.034 512 L HA -0.192 4.147 4.340 -0.002 0.000 0.217 512 L C 2.346 178.782 176.870 -0.723 0.000 1.077 512 L CA 2.562 56.989 54.840 -0.690 0.000 0.769 512 L CB -1.549 39.822 42.059 -1.146 0.000 0.890 512 L HN 0.258 nan 8.230 nan 0.000 0.435 513 A N -0.887 121.753 122.820 -0.299 0.000 1.917 513 A HA -0.313 4.006 4.320 -0.002 0.000 0.219 513 A C 2.265 179.831 177.584 -0.029 0.000 1.182 513 A CA 2.114 54.116 52.037 -0.058 0.000 0.633 513 A CB -1.295 17.785 19.000 0.133 0.000 0.819 513 A HN 0.637 nan 8.150 nan 0.000 0.448 514 F N 0.910 120.758 119.950 -0.170 0.000 2.043 514 F HA -0.285 4.241 4.527 -0.002 0.000 0.297 514 F C 2.481 178.173 175.800 -0.181 0.000 1.121 514 F CA 1.533 59.452 58.000 -0.134 0.000 1.199 514 F CB -1.197 37.695 39.000 -0.180 0.000 0.968 514 F HN 0.338 nan 8.300 nan 0.000 0.478 515 C N 0.887 119.647 119.300 -0.899 0.000 2.349 515 C HA -0.277 4.182 4.460 -0.002 0.000 0.274 515 C C 2.646 177.434 174.990 -0.336 0.000 1.178 515 C CA 1.184 59.727 59.018 -0.791 0.000 1.769 515 C CB -1.871 25.490 27.740 -0.631 0.000 2.047 515 C HN 0.568 nan 8.230 nan 0.000 0.448 516 F N 1.120 120.916 119.950 -0.257 0.000 2.045 516 F HA -0.216 4.310 4.527 -0.002 0.000 0.297 516 F C 2.363 178.099 175.800 -0.107 0.000 1.114 516 F CA 2.163 60.077 58.000 -0.143 0.000 1.207 516 F CB -1.550 37.393 39.000 -0.095 0.000 0.964 516 F HN 0.264 nan 8.300 nan 0.000 0.486 517 E N -0.661 119.613 120.200 0.123 0.000 2.049 517 E HA -0.278 4.070 4.350 -0.002 0.000 0.198 517 E C 2.161 178.799 176.600 0.062 0.000 1.007 517 E CA 1.595 58.062 56.400 0.111 0.000 0.809 517 E CB -0.844 28.948 29.700 0.154 0.000 0.749 517 E HN 0.404 nan 8.360 nan 0.000 0.450 518 Y N 0.571 120.714 120.300 -0.261 0.000 2.069 518 Y HA -0.323 4.226 4.550 -0.002 0.000 0.278 518 Y C 2.046 177.835 175.900 -0.186 0.000 1.175 518 Y CA 2.122 60.060 58.100 -0.270 0.000 1.134 518 Y CB -1.047 37.012 38.460 -0.667 0.000 0.965 518 Y HN 0.112 nan 8.280 nan 0.000 0.498 519 A N 0.139 122.820 122.820 -0.232 0.000 1.859 519 A HA -0.197 4.121 4.320 -0.002 0.000 0.217 519 A C 2.583 179.910 177.584 -0.429 0.000 1.198 519 A CA 2.262 54.066 52.037 -0.388 0.000 0.629 519 A CB -1.807 17.123 19.000 -0.118 0.000 0.830 519 A HN 0.629 nan 8.150 nan 0.000 0.446 520 G N -0.888 107.835 108.800 -0.128 0.000 2.485 520 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.221 520 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.221 520 G C 1.421 176.280 174.900 -0.069 0.000 1.115 520 G CA 1.375 46.459 45.100 -0.026 0.000 0.751 520 G HN 0.393 nan 8.290 nan 0.000 0.567 521 V N 0.375 120.223 119.914 -0.110 0.000 2.379 521 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 521 V C 2.297 178.240 176.094 -0.252 0.000 1.044 521 V CA 1.341 63.581 62.300 -0.101 0.000 1.036 521 V CB -0.394 31.422 31.823 -0.012 0.000 0.664 521 V HN 0.325 nan 8.190 nan 0.000 0.453 522 Q N -0.287 119.256 119.800 -0.428 0.000 2.362 522 Q HA -0.023 4.316 4.340 -0.002 0.000 0.215 522 Q C 0.679 176.417 176.000 -0.436 0.000 0.944 522 Q CA 0.611 56.121 55.803 -0.488 0.000 0.964 522 Q CB -0.153 28.177 28.738 -0.681 0.000 0.998 522 Q HN 0.765 nan 8.270 nan 0.000 0.488 523 H N -2.760 116.167 119.070 -0.237 0.000 3.950 523 H HA 0.162 4.717 4.556 -0.002 0.000 0.262 523 H C 0.899 175.888 175.328 -0.565 0.000 1.115 523 H CA 0.083 55.916 56.048 -0.358 0.000 1.171 523 H CB 0.796 30.322 29.762 -0.393 0.000 1.477 523 H HN 0.301 nan 8.280 nan 0.000 0.729 524 H N -0.267 118.745 119.070 -0.096 0.000 3.440 524 H HA 0.387 4.942 4.556 -0.002 0.000 0.259 524 H C 1.011 176.299 175.328 -0.066 0.000 1.120 524 H CA 0.745 56.719 56.048 -0.124 0.000 1.191 524 H CB 2.380 31.948 29.762 -0.322 0.000 1.537 524 H HN 0.421 nan 8.280 nan 0.000 0.547 525 G N 1.310 110.104 108.800 -0.011 0.000 2.796 525 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.571 525 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.571 525 G C 0.435 175.323 174.900 -0.019 0.000 1.370 525 G CA -0.232 44.838 45.100 -0.050 0.000 0.856 525 G HN 0.214 nan 8.290 nan 0.000 0.538 526 L N 0.977 122.163 121.223 -0.062 0.000 2.786 526 L HA 0.085 4.424 4.340 -0.002 0.000 0.250 526 L C 2.360 179.256 176.870 0.043 0.000 1.151 526 L CA 1.290 56.116 54.840 -0.024 0.000 0.910 526 L CB -0.746 41.285 42.059 -0.046 0.000 1.082 526 L HN 0.697 nan 8.230 nan 0.000 0.433 527 S N -2.793 112.953 115.700 0.077 0.000 2.505 527 S HA -0.001 4.468 4.470 -0.002 0.000 0.216 527 S C 0.543 175.229 174.600 0.143 0.000 1.018 527 S CA -0.385 57.870 58.200 0.092 0.000 0.911 527 S CB -0.149 63.101 63.200 0.083 0.000 0.818 527 S HN 0.267 nan 8.310 nan 0.000 0.497 528 Y N 4.225 124.537 120.300 0.020 0.000 2.511 528 Y HA 0.268 4.817 4.550 -0.002 0.000 0.332 528 Y C 0.080 175.979 175.900 -0.003 0.000 1.177 528 Y CA -0.932 57.169 58.100 0.002 0.000 1.422 528 Y CB 0.212 38.672 38.460 0.001 0.000 1.271 528 Y HN 0.152 nan 8.280 nan 0.000 0.550 529 N N 5.795 124.169 118.700 -0.545 0.000 2.671 529 N HA 0.048 4.787 4.740 -0.002 0.000 0.274 529 N C -0.689 174.527 175.510 -0.490 0.000 1.188 529 N CA 0.112 52.914 53.050 -0.414 0.000 1.065 529 N CB -0.339 37.926 38.487 -0.370 0.000 1.415 529 N HN 0.440 nan 8.380 nan 0.000 0.511 530 C N 0.632 119.821 119.300 -0.185 0.000 2.604 530 C HA 0.233 4.692 4.460 -0.002 0.000 0.396 530 C C 1.785 176.731 174.990 -0.074 0.000 1.282 530 C CA -0.268 58.729 59.018 -0.034 0.000 2.292 530 C CB 0.553 28.370 27.740 0.128 0.000 2.633 530 C HN 0.724 nan 8.230 nan 0.000 0.620 531 S N 0.693 116.359 115.700 -0.057 0.000 2.817 531 S HA 0.125 4.593 4.470 -0.002 0.000 0.262 531 S C -0.084 174.454 174.600 -0.104 0.000 1.051 531 S CA -0.278 57.856 58.200 -0.110 0.000 1.185 531 S CB -0.420 62.682 63.200 -0.164 0.000 1.152 531 S HN 0.729 nan 8.310 nan 0.000 0.653 532 L N 4.726 125.928 121.223 -0.036 0.000 2.584 532 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 532 L C -2.329 174.480 176.870 -0.102 0.000 1.195 532 L CA -1.397 53.427 54.840 -0.028 0.000 0.920 532 L CB 0.514 42.595 42.059 0.037 0.000 1.173 532 L HN 0.043 nan 8.230 nan 0.000 0.489 533 P HA 0.046 nan 4.420 nan 0.000 0.267 533 P C -1.137 176.043 177.300 -0.201 0.000 1.209 533 P CA 0.161 63.186 63.100 -0.125 0.000 0.763 533 P CB 0.637 32.312 31.700 -0.043 0.000 0.816 534 L N 3.274 124.349 121.223 -0.247 0.000 2.287 534 L HA 0.622 4.961 4.340 -0.002 0.000 0.287 534 L C 0.672 177.406 176.870 -0.228 0.000 1.022 534 L CA -0.745 53.788 54.840 -0.511 0.000 0.814 534 L CB 1.549 43.382 42.059 -0.376 0.000 1.217 534 L HN 0.372 nan 8.230 nan 0.000 0.420 535 A N 3.572 126.281 122.820 -0.185 0.000 2.337 535 A HA 0.921 5.240 4.320 -0.002 0.000 0.331 535 A C -1.174 176.142 177.584 -0.447 0.000 1.137 535 A CA -0.331 51.627 52.037 -0.131 0.000 0.807 535 A CB 0.914 19.919 19.000 0.009 0.000 1.250 535 A HN 0.505 nan 8.150 nan 0.000 0.468 536 F N 0.777 120.666 119.950 -0.101 0.000 2.574 536 F HA 0.393 4.919 4.527 -0.002 0.000 0.313 536 F C -0.731 174.978 175.800 -0.152 0.000 1.130 536 F CA -0.733 57.186 58.000 -0.135 0.000 0.936 536 F CB 2.372 41.222 39.000 -0.249 0.000 1.219 536 F HN 0.456 nan 8.300 nan 0.000 0.445 537 D N 1.261 121.709 120.400 0.081 0.000 2.198 537 D HA 0.508 5.147 4.640 -0.002 0.000 0.247 537 D C 0.068 176.394 176.300 0.044 0.000 1.010 537 D CA -0.405 53.624 54.000 0.048 0.000 0.880 537 D CB 2.315 43.149 40.800 0.057 0.000 1.209 537 D HN 0.716 nan 8.370 nan 0.000 0.451 538 G N -0.687 108.125 108.800 0.019 0.000 2.412 538 G HA2 0.321 4.280 3.960 -0.002 0.000 0.318 538 G HA3 0.321 4.280 3.960 -0.002 0.000 0.318 538 G C 1.083 175.999 174.900 0.026 0.000 1.146 538 G CA -0.456 44.645 45.100 0.002 0.000 0.882 538 G HN 0.346 nan 8.290 nan 0.000 0.501 539 S N -1.157 114.542 115.700 -0.001 0.000 2.423 539 S HA -0.115 4.354 4.470 -0.002 0.000 0.238 539 S C 0.700 175.293 174.600 -0.012 0.000 1.028 539 S CA 0.842 59.031 58.200 -0.018 0.000 1.000 539 S CB -0.644 62.445 63.200 -0.186 0.000 0.797 539 S HN 0.867 nan 8.310 nan 0.000 0.487 540 C N 0.721 120.005 119.300 -0.027 0.000 3.141 540 C HA 0.495 4.954 4.460 -0.002 0.000 0.422 540 C C -0.753 174.212 174.990 -0.041 0.000 0.998 540 C CA -0.735 58.280 59.018 -0.005 0.000 1.084 540 C CB 0.980 28.706 27.740 -0.024 0.000 1.513 540 C HN 0.633 nan 8.230 nan 0.000 0.616 541 S N 1.209 116.898 115.700 -0.018 0.000 2.596 541 S HA 0.858 5.326 4.470 -0.002 0.000 0.318 541 S C 0.343 174.925 174.600 -0.031 0.000 1.097 541 S CA 0.479 58.648 58.200 -0.051 0.000 1.080 541 S CB 1.557 64.763 63.200 0.011 0.000 0.991 541 S HN 2.436 nan 8.310 nan 0.000 0.471 542 G N 2.766 111.507 108.800 -0.098 0.000 3.898 542 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.196 542 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.196 542 G C 0.598 175.397 174.900 -0.169 0.000 1.322 542 G CA -0.041 44.926 45.100 -0.220 0.000 0.942 542 G HN 0.627 nan 8.290 nan 0.000 0.400 543 I N 1.471 122.036 120.570 -0.010 0.000 3.001 543 I HA -0.013 4.156 4.170 -0.002 0.000 0.268 543 I C 2.570 178.659 176.117 -0.048 0.000 1.267 543 I CA 1.303 62.632 61.300 0.048 0.000 1.472 543 I CB 0.069 38.066 38.000 -0.006 0.000 1.089 543 I HN 0.341 nan 8.210 nan 0.000 0.468 544 Q N -0.147 119.566 119.800 -0.146 0.000 2.013 544 Q HA -0.118 4.221 4.340 -0.002 0.000 0.195 544 Q C 2.242 178.065 176.000 -0.295 0.000 0.974 544 Q CA 0.880 56.543 55.803 -0.234 0.000 0.826 544 Q CB 0.116 28.662 28.738 -0.320 0.000 0.895 544 Q HN 0.500 nan 8.270 nan 0.000 0.448 545 H N -0.715 118.163 119.070 -0.320 0.000 2.421 545 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 545 H C 1.823 176.856 175.328 -0.491 0.000 1.087 545 H CA 1.096 56.896 56.048 -0.414 0.000 1.330 545 H CB 0.057 29.555 29.762 -0.440 0.000 1.388 545 H HN 0.247 nan 8.280 nan 0.000 0.526 546 F N 0.945 120.827 119.950 -0.114 0.000 2.206 546 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 546 F C 2.704 178.384 175.800 -0.200 0.000 1.090 546 F CA 0.602 58.506 58.000 -0.159 0.000 1.323 546 F CB -0.502 38.440 39.000 -0.095 0.000 1.028 546 F HN -0.020 nan 8.300 nan 0.000 0.492 547 S N -0.026 115.666 115.700 -0.014 0.000 2.383 547 S HA -0.093 4.376 4.470 -0.002 0.000 0.227 547 S C 2.343 176.864 174.600 -0.131 0.000 1.026 547 S CA 0.919 59.078 58.200 -0.069 0.000 0.981 547 S CB -0.591 62.564 63.200 -0.076 0.000 0.818 547 S HN 0.331 nan 8.310 nan 0.000 0.472 548 A N 1.946 124.635 122.820 -0.218 0.000 1.832 548 A HA 0.016 4.335 4.320 -0.002 0.000 0.214 548 A C 2.103 179.448 177.584 -0.398 0.000 1.204 548 A CA 1.464 53.348 52.037 -0.255 0.000 0.606 548 A CB -0.859 17.995 19.000 -0.243 0.000 0.849 548 A HN 0.442 nan 8.150 nan 0.000 0.445 549 M N -0.395 118.752 119.600 -0.756 0.000 2.151 549 M HA -0.233 4.246 4.480 -0.002 0.000 0.256 549 M C 1.991 178.160 176.300 -0.218 0.000 1.072 549 M CA 2.144 57.092 55.300 -0.587 0.000 1.090 549 M CB -0.364 31.984 32.600 -0.420 0.000 1.294 549 M HN 0.431 nan 8.290 nan 0.000 0.415 550 L N -0.865 120.270 121.223 -0.147 0.000 2.179 550 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 550 L C 0.720 177.539 176.870 -0.084 0.000 1.096 550 L CA 0.498 55.276 54.840 -0.103 0.000 0.779 550 L CB -0.268 41.739 42.059 -0.087 0.000 0.922 550 L HN 0.412 nan 8.230 nan 0.000 0.443 551 R N 0.818 121.266 120.500 -0.086 0.000 3.281 551 R HA -0.109 4.230 4.340 -0.002 0.000 0.271 551 R C -0.748 175.520 176.300 -0.052 0.000 1.099 551 R CA 0.484 56.548 56.100 -0.060 0.000 0.732 551 R CB -2.090 28.184 30.300 -0.043 0.000 1.269 551 R HN 0.480 nan 8.270 nan 0.000 0.412 552 D N -0.353 120.013 120.400 -0.057 0.000 2.175 552 D HA 0.201 4.840 4.640 -0.002 0.000 0.248 552 D C 0.516 176.785 176.300 -0.051 0.000 1.047 552 D CA -0.515 53.454 54.000 -0.051 0.000 0.883 552 D CB 1.326 42.094 40.800 -0.054 0.000 1.180 552 D HN 0.202 nan 8.370 nan 0.000 0.438 553 E N 1.309 121.482 120.200 -0.045 0.000 2.022 553 E HA -0.060 4.288 4.350 -0.002 0.000 0.193 553 E C 2.007 178.577 176.600 -0.050 0.000 0.969 553 E CA 0.429 56.803 56.400 -0.043 0.000 0.834 553 E CB -0.049 29.630 29.700 -0.035 0.000 0.798 553 E HN 0.355 nan 8.360 nan 0.000 0.467 554 V N 1.015 120.900 119.914 -0.048 0.000 2.310 554 V HA -0.380 3.739 4.120 -0.002 0.000 0.263 554 V C 2.182 178.238 176.094 -0.063 0.000 1.108 554 V CA 2.299 64.568 62.300 -0.053 0.000 1.104 554 V CB -1.213 30.578 31.823 -0.053 0.000 0.736 554 V HN 0.544 nan 8.190 nan 0.000 0.456 555 G N -1.208 107.552 108.800 -0.067 0.000 2.441 555 G HA2 0.089 4.048 3.960 -0.002 0.000 0.212 555 G HA3 0.089 4.048 3.960 -0.002 0.000 0.212 555 G C 1.543 176.396 174.900 -0.077 0.000 1.164 555 G CA 0.649 45.704 45.100 -0.076 0.000 0.811 555 G HN 0.659 nan 8.290 nan 0.000 0.535 556 G N 0.798 109.556 108.800 -0.071 0.000 2.462 556 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 556 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 556 G C 1.869 176.724 174.900 -0.074 0.000 1.121 556 G CA 0.647 45.701 45.100 -0.076 0.000 0.758 556 G HN 0.462 nan 8.290 nan 0.000 0.559 557 R N 0.088 120.549 120.500 -0.066 0.000 2.246 557 R HA 0.329 4.667 4.340 -0.002 0.000 0.199 557 R C 2.800 179.055 176.300 -0.074 0.000 0.984 557 R CA 0.606 56.669 56.100 -0.062 0.000 1.015 557 R CB -0.040 30.230 30.300 -0.051 0.000 0.930 557 R HN 0.306 nan 8.270 nan 0.000 0.475 558 A N 1.120 123.890 122.820 -0.084 0.000 1.897 558 A HA -0.049 4.270 4.320 -0.002 0.000 0.215 558 A C 2.277 179.787 177.584 -0.123 0.000 1.181 558 A CA 0.899 52.877 52.037 -0.099 0.000 0.620 558 A CB -0.367 18.571 19.000 -0.102 0.000 0.821 558 A HN 0.048 nan 8.150 nan 0.000 0.443 559 V N 0.580 120.418 119.914 -0.126 0.000 2.233 559 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 559 V C 1.305 177.320 176.094 -0.131 0.000 1.050 559 V CA 2.201 64.413 62.300 -0.146 0.000 1.010 559 V CB -0.619 31.124 31.823 -0.133 0.000 0.637 559 V HN 0.718 nan 8.190 nan 0.000 0.444 560 N N -2.816 115.818 118.700 -0.109 0.000 1.903 560 N HA 0.140 4.879 4.740 -0.002 0.000 0.220 560 N C 0.570 176.040 175.510 -0.066 0.000 1.427 560 N CA -0.009 52.987 53.050 -0.090 0.000 0.697 560 N CB 0.634 39.062 38.487 -0.099 0.000 1.097 560 N HN 0.284 nan 8.380 nan 0.000 0.564 561 L N 0.317 121.493 121.223 -0.079 0.000 2.766 561 L HA 0.256 4.595 4.340 -0.002 0.000 0.242 561 L C 1.065 177.895 176.870 -0.066 0.000 1.136 561 L CA 0.085 54.884 54.840 -0.069 0.000 0.933 561 L CB 0.411 42.414 42.059 -0.094 0.000 1.241 561 L HN -0.028 nan 8.230 nan 0.000 0.522 562 L N 0.224 121.405 121.223 -0.070 0.000 2.084 562 L HA 0.182 4.521 4.340 -0.002 0.000 0.202 562 L C -1.553 175.297 176.870 -0.035 0.000 1.074 562 L CA 1.326 56.129 54.840 -0.061 0.000 0.757 562 L CB -1.396 40.619 42.059 -0.074 0.000 0.918 562 L HN 0.132 nan 8.230 nan 0.000 0.444 563 P HA 0.278 nan 4.420 nan 0.000 0.293 563 P C -1.116 176.181 177.300 -0.005 0.000 1.305 563 P CA -0.627 62.465 63.100 -0.014 0.000 0.874 563 P CB 1.006 32.695 31.700 -0.019 0.000 1.288 564 S N -0.104 115.599 115.700 0.005 0.000 2.510 564 S HA 0.457 4.926 4.470 -0.002 0.000 0.279 564 S C -0.023 174.578 174.600 0.001 0.000 1.284 564 S CA -0.036 58.172 58.200 0.014 0.000 1.059 564 S CB -0.046 63.166 63.200 0.021 0.000 0.901 564 S HN 0.391 nan 8.310 nan 0.000 0.491 565 E N 0.827 121.027 120.200 -0.000 0.000 2.315 565 E HA 0.371 4.720 4.350 -0.002 0.000 0.256 565 E C -1.283 175.304 176.600 -0.022 0.000 1.148 565 E CA -0.694 55.696 56.400 -0.016 0.000 0.898 565 E CB 1.510 31.191 29.700 -0.033 0.000 1.708 565 E HN 0.579 nan 8.360 nan 0.000 0.473 566 T N 1.126 115.654 114.554 -0.043 0.000 2.821 566 T HA 0.280 4.628 4.350 -0.002 0.000 0.307 566 T C -0.206 174.426 174.700 -0.114 0.000 1.034 566 T CA -0.435 61.626 62.100 -0.066 0.000 0.953 566 T CB 0.467 69.306 68.868 -0.048 0.000 0.968 566 T HN 0.200 nan 8.240 nan 0.000 0.462 567 V N 4.661 124.462 119.914 -0.188 0.000 2.798 567 V HA -0.082 4.037 4.120 -0.002 0.000 0.295 567 V C 0.499 176.481 176.094 -0.186 0.000 1.066 567 V CA 0.653 62.805 62.300 -0.248 0.000 1.244 567 V CB -0.632 30.868 31.823 -0.539 0.000 0.829 567 V HN 0.857 nan 8.190 nan 0.000 0.464 568 Q N 3.810 123.531 119.800 -0.132 0.000 2.289 568 Q HA 0.296 4.635 4.340 -0.002 0.000 0.270 568 Q C -0.816 175.129 176.000 -0.092 0.000 1.038 568 Q CA -0.863 54.882 55.803 -0.097 0.000 0.812 568 Q CB 1.954 30.646 28.738 -0.076 0.000 1.300 568 Q HN 0.907 nan 8.270 nan 0.000 0.427 569 D N 4.023 124.381 120.400 -0.070 0.000 2.414 569 D HA -0.041 4.598 4.640 -0.002 0.000 0.242 569 D C 0.719 176.952 176.300 -0.112 0.000 1.129 569 D CA -0.136 53.815 54.000 -0.082 0.000 0.885 569 D CB 1.199 42.004 40.800 0.009 0.000 1.198 569 D HN 0.785 nan 8.370 nan 0.000 0.437 570 I N 1.621 122.051 120.570 -0.233 0.000 2.286 570 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 570 I C 1.424 177.452 176.117 -0.148 0.000 1.104 570 I CA 0.627 61.786 61.300 -0.234 0.000 1.397 570 I CB -0.071 37.721 38.000 -0.347 0.000 1.072 570 I HN 0.288 nan 8.210 nan 0.000 0.417 571 Y N 1.296 121.583 120.300 -0.022 0.000 2.193 571 Y HA -0.193 4.356 4.550 -0.002 0.000 0.285 571 Y C 2.604 178.494 175.900 -0.017 0.000 1.166 571 Y CA 1.423 59.514 58.100 -0.015 0.000 1.181 571 Y CB -1.548 36.907 38.460 -0.008 0.000 0.976 571 Y HN 0.227 nan 8.280 nan 0.000 0.520 572 G N -0.484 108.391 108.800 0.127 0.000 2.408 572 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.215 572 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.215 572 G C 1.744 176.658 174.900 0.022 0.000 1.156 572 G CA 0.710 45.848 45.100 0.064 0.000 0.793 572 G HN 0.385 nan 8.290 nan 0.000 0.535 573 I N 0.778 121.345 120.570 -0.006 0.000 2.208 573 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 573 I C 2.613 178.715 176.117 -0.026 0.000 1.097 573 I CA 0.724 62.007 61.300 -0.028 0.000 1.363 573 I CB -0.167 37.800 38.000 -0.055 0.000 1.051 573 I HN 0.005 nan 8.210 nan 0.000 0.413 574 V N 0.903 120.806 119.914 -0.018 0.000 2.913 574 V HA -0.189 3.930 4.120 -0.002 0.000 0.260 574 V C 2.490 178.573 176.094 -0.018 0.000 1.098 574 V CA 1.436 63.721 62.300 -0.025 0.000 1.121 574 V CB -0.860 30.957 31.823 -0.010 0.000 0.714 574 V HN 0.447 nan 8.190 nan 0.000 0.487 575 A N 1.662 124.485 122.820 0.005 0.000 1.832 575 A HA -0.211 4.107 4.320 -0.002 0.000 0.214 575 A C 2.292 179.872 177.584 -0.007 0.000 1.200 575 A CA 1.918 53.957 52.037 0.004 0.000 0.610 575 A CB -0.535 18.481 19.000 0.026 0.000 0.842 575 A HN 0.634 nan 8.150 nan 0.000 0.444 576 K N -0.430 119.968 120.400 -0.003 0.000 2.059 576 K HA -0.294 4.025 4.320 -0.002 0.000 0.212 576 K C 1.869 178.460 176.600 -0.014 0.000 1.050 576 K CA 2.140 58.425 56.287 -0.004 0.000 0.927 576 K CB -0.295 32.201 32.500 -0.006 0.000 0.714 576 K HN 0.190 nan 8.250 nan 0.000 0.447 577 K N 1.194 121.577 120.400 -0.029 0.000 2.147 577 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 577 K C 1.844 178.414 176.600 -0.049 0.000 1.049 577 K CA 1.264 57.527 56.287 -0.041 0.000 0.936 577 K CB -0.227 32.239 32.500 -0.057 0.000 0.722 577 K HN 0.185 nan 8.250 nan 0.000 0.446 578 V N 1.312 121.192 119.914 -0.058 0.000 2.244 578 V HA -0.250 3.869 4.120 -0.002 0.000 0.244 578 V C 1.976 178.045 176.094 -0.041 0.000 1.042 578 V CA 2.005 64.255 62.300 -0.083 0.000 1.006 578 V CB -0.584 31.173 31.823 -0.110 0.000 0.641 578 V HN 0.387 nan 8.190 nan 0.000 0.446 579 N N 0.149 118.844 118.700 -0.009 0.000 2.025 579 N HA -0.229 4.510 4.740 -0.002 0.000 0.194 579 N C 1.922 177.451 175.510 0.032 0.000 1.044 579 N CA 1.864 54.933 53.050 0.031 0.000 0.851 579 N CB -0.496 38.017 38.487 0.043 0.000 1.036 579 N HN 0.663 nan 8.380 nan 0.000 0.422 580 E N 0.858 121.067 120.200 0.016 0.000 2.136 580 E HA -0.207 4.142 4.350 -0.002 0.000 0.202 580 E C 1.985 178.597 176.600 0.019 0.000 1.019 580 E CA 1.225 57.634 56.400 0.014 0.000 0.819 580 E CB -0.145 29.556 29.700 0.001 0.000 0.739 580 E HN 0.354 nan 8.360 nan 0.000 0.458 581 I N 0.540 121.115 120.570 0.009 0.000 2.252 581 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 581 I C 2.452 178.601 176.117 0.054 0.000 1.102 581 I CA 0.552 61.861 61.300 0.015 0.000 1.385 581 I CB -0.261 37.728 38.000 -0.018 0.000 1.064 581 I HN 0.209 nan 8.210 nan 0.000 0.414 582 L N 0.373 121.641 121.223 0.074 0.000 1.934 582 L HA -0.338 4.001 4.340 -0.002 0.000 0.227 582 L C 2.771 179.713 176.870 0.119 0.000 1.084 582 L CA 1.877 56.804 54.840 0.146 0.000 0.790 582 L CB -0.970 41.187 42.059 0.164 0.000 0.896 582 L HN 0.308 nan 8.230 nan 0.000 0.437 583 Q N -0.327 119.528 119.800 0.091 0.000 1.967 583 Q HA -0.308 4.031 4.340 -0.002 0.000 0.210 583 Q C 2.144 178.179 176.000 0.057 0.000 1.005 583 Q CA 1.776 57.620 55.803 0.068 0.000 0.862 583 Q CB -0.687 28.083 28.738 0.053 0.000 0.939 583 Q HN 0.587 nan 8.270 nan 0.000 0.417 584 A N 1.866 124.714 122.820 0.047 0.000 2.018 584 A HA -0.337 3.981 4.320 -0.002 0.000 0.250 584 A C 1.583 179.192 177.584 0.041 0.000 2.130 584 A CA 2.583 54.642 52.037 0.037 0.000 0.912 584 A CB -1.055 17.963 19.000 0.030 0.000 0.799 584 A HN 0.510 nan 8.150 nan 0.000 0.504 585 D N -1.822 118.609 120.400 0.051 0.000 2.433 585 D HA 0.477 5.116 4.640 -0.002 0.000 0.211 585 D C 1.641 177.985 176.300 0.074 0.000 1.114 585 D CA 0.743 54.775 54.000 0.053 0.000 0.837 585 D CB 0.221 41.048 40.800 0.046 0.000 0.984 585 D HN 0.465 nan 8.370 nan 0.000 0.505 586 A N 0.805 123.686 122.820 0.101 0.000 1.843 586 A HA 0.004 4.323 4.320 -0.002 0.000 0.213 586 A C 2.165 179.786 177.584 0.061 0.000 1.202 586 A CA 0.557 52.665 52.037 0.119 0.000 0.607 586 A CB -0.470 18.649 19.000 0.199 0.000 0.847 586 A HN 0.079 nan 8.150 nan 0.000 0.445 587 I N 0.315 120.918 120.570 0.056 0.000 2.113 587 I HA -0.244 3.924 4.170 -0.002 0.000 0.238 587 I C 0.874 177.006 176.117 0.026 0.000 1.070 587 I CA 1.469 62.789 61.300 0.033 0.000 1.332 587 I CB -0.556 37.465 38.000 0.035 0.000 1.044 587 I HN 0.276 nan 8.210 nan 0.000 0.402 588 N N 0.982 119.700 118.700 0.031 0.000 2.413 588 N HA 0.203 4.942 4.740 -0.002 0.000 0.207 588 N C 0.007 175.533 175.510 0.026 0.000 1.206 588 N CA 0.222 53.287 53.050 0.024 0.000 0.832 588 N CB 0.415 38.916 38.487 0.024 0.000 1.037 588 N HN 0.415 nan 8.380 nan 0.000 0.467 613 T N 0.878 115.423 114.554 -0.014 0.000 3.622 613 T HA -0.214 4.135 4.350 -0.002 0.000 0.380 613 T C 0.959 175.594 174.700 -0.109 0.000 0.764 613 T CA 1.660 63.730 62.100 -0.050 0.000 1.908 613 T CB -0.953 67.886 68.868 -0.049 0.000 1.771 613 T HN 0.626 nan 8.240 nan 0.000 0.706 614 K N 0.294 120.653 120.400 -0.068 0.000 2.589 614 K HA 0.386 4.705 4.320 -0.002 0.000 0.204 614 K C 1.319 177.832 176.600 -0.145 0.000 1.029 614 K CA 0.474 56.709 56.287 -0.086 0.000 1.177 614 K CB -0.092 32.453 32.500 0.076 0.000 0.902 614 K HN 0.541 nan 8.250 nan 0.000 0.501 615 A N 1.011 123.738 122.820 -0.156 0.000 2.708 615 A HA 0.232 4.551 4.320 -0.002 0.000 0.293 615 A C 0.838 178.331 177.584 -0.151 0.000 1.303 615 A CA -0.397 51.576 52.037 -0.107 0.000 0.949 615 A CB -0.083 18.881 19.000 -0.059 0.000 1.121 615 A HN 0.360 nan 8.150 nan 0.000 0.542 616 L N -0.964 120.066 121.223 -0.323 0.000 2.599 616 L HA 0.032 4.371 4.340 -0.002 0.000 0.230 616 L C 2.291 179.157 176.870 -0.007 0.000 1.141 616 L CA 0.608 55.301 54.840 -0.244 0.000 0.877 616 L CB -0.109 41.673 42.059 -0.462 0.000 1.009 616 L HN 0.489 nan 8.230 nan 0.000 0.447 617 A N 0.289 123.115 122.820 0.011 0.000 2.276 617 A HA 0.099 4.418 4.320 -0.002 0.000 0.205 617 A C 1.906 179.561 177.584 0.118 0.000 1.234 617 A CA 1.190 53.329 52.037 0.170 0.000 0.797 617 A CB -0.697 18.390 19.000 0.145 0.000 0.769 617 A HN 0.450 nan 8.150 nan 0.000 0.491 618 G N -1.581 107.249 108.800 0.049 0.000 2.853 618 G HA2 0.023 3.982 3.960 -0.002 0.000 0.202 618 G HA3 0.023 3.982 3.960 -0.002 0.000 0.202 618 G C 1.346 176.208 174.900 -0.063 0.000 1.118 618 G CA 0.541 45.639 45.100 -0.002 0.000 0.831 618 G HN 0.476 nan 8.290 nan 0.000 0.613 619 Q N -0.289 119.426 119.800 -0.142 0.000 2.077 619 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 619 Q C 2.294 177.984 176.000 -0.515 0.000 0.989 619 Q CA 1.810 57.364 55.803 -0.415 0.000 0.853 619 Q CB -0.217 28.272 28.738 -0.415 0.000 0.907 619 Q HN 0.678 nan 8.270 nan 0.000 0.418 620 W N 0.608 121.910 121.300 0.004 0.000 2.407 620 W HA -0.029 4.630 4.660 -0.002 0.000 0.305 620 W C 1.948 178.543 176.519 0.127 0.000 1.196 620 W CA 0.348 57.782 57.345 0.148 0.000 1.311 620 W CB -0.229 29.383 29.460 0.254 0.000 1.135 620 W HN 0.058 nan 8.180 nan 0.000 0.514 621 L N 0.159 121.551 121.223 0.281 0.000 2.353 621 L HA -0.128 4.211 4.340 -0.002 0.000 0.220 621 L C 2.404 179.332 176.870 0.097 0.000 1.133 621 L CA 0.981 55.930 54.840 0.182 0.000 0.798 621 L CB -0.980 41.157 42.059 0.130 0.000 0.922 621 L HN 0.030 nan 8.230 nan 0.000 0.445 622 A N -1.219 121.619 122.820 0.029 0.000 2.072 622 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 622 A C 2.028 179.604 177.584 -0.013 0.000 1.156 622 A CA 0.724 52.741 52.037 -0.032 0.000 0.701 622 A CB -0.320 18.613 19.000 -0.113 0.000 0.816 622 A HN 0.467 nan 8.150 nan 0.000 0.458 623 Y N -0.217 120.017 120.300 -0.110 0.000 2.396 623 Y HA 0.388 4.937 4.550 -0.002 0.000 0.292 623 Y C 0.867 176.817 175.900 0.084 0.000 1.128 623 Y CA 0.919 58.990 58.100 -0.048 0.000 1.194 623 Y CB 0.284 38.689 38.460 -0.091 0.000 1.124 623 Y HN 0.560 nan 8.280 nan 0.000 0.543 624 G N 0.641 109.641 108.800 0.334 0.000 3.055 624 G HA2 0.033 3.992 3.960 -0.002 0.000 0.685 624 G HA3 0.033 3.992 3.960 -0.002 0.000 0.685 624 G C -1.978 173.188 174.900 0.444 0.000 1.212 624 G CA -0.496 44.750 45.100 0.245 0.000 0.822 624 G HN 0.281 nan 8.290 nan 0.000 0.610 625 V N 3.227 123.321 119.914 0.300 0.000 2.326 625 V HA 0.776 4.895 4.120 -0.002 0.000 0.281 625 V C 0.956 177.139 176.094 0.147 0.000 1.015 625 V CA 0.335 62.784 62.300 0.249 0.000 0.823 625 V CB 1.064 32.982 31.823 0.158 0.000 1.009 625 V HN 1.446 nan 8.190 nan 0.000 0.436 626 T N 2.681 117.322 114.554 0.145 0.000 2.922 626 T HA 0.478 4.827 4.350 -0.002 0.000 0.281 626 T C 1.027 175.768 174.700 0.068 0.000 1.005 626 T CA -0.724 61.431 62.100 0.091 0.000 0.982 626 T CB 1.525 70.444 68.868 0.085 0.000 1.158 626 T HN 0.548 nan 8.240 nan 0.000 0.566 627 R N 0.426 120.957 120.500 0.052 0.000 2.307 627 R HA 0.261 4.600 4.340 -0.002 0.000 0.199 627 R C 1.647 177.966 176.300 0.030 0.000 1.000 627 R CA 0.704 56.835 56.100 0.052 0.000 1.023 627 R CB -1.165 29.173 30.300 0.063 0.000 0.908 627 R HN 0.446 nan 8.270 nan 0.000 0.473 628 S N -0.252 115.466 115.700 0.031 0.000 2.603 628 S HA 0.092 4.561 4.470 -0.002 0.000 0.220 628 S C 1.221 175.838 174.600 0.029 0.000 0.967 628 S CA 0.538 58.744 58.200 0.011 0.000 0.920 628 S CB 0.377 63.592 63.200 0.026 0.000 0.773 628 S HN 0.264 nan 8.310 nan 0.000 0.529 629 V N 0.581 120.524 119.914 0.048 0.000 3.484 629 V HA 0.190 4.309 4.120 -0.002 0.000 0.252 629 V C 0.463 176.563 176.094 0.009 0.000 1.282 629 V CA 0.706 63.036 62.300 0.049 0.000 1.104 629 V CB 0.703 32.587 31.823 0.103 0.000 0.868 629 V HN 0.306 nan 8.190 nan 0.000 0.457 630 T N 1.950 116.513 114.554 0.014 0.000 3.243 630 T HA 0.271 4.620 4.350 -0.002 0.000 0.245 630 T C 0.667 175.414 174.700 0.079 0.000 1.263 630 T CA 0.389 62.509 62.100 0.033 0.000 1.228 630 T CB 0.048 68.924 68.868 0.012 0.000 1.097 630 T HN 0.748 nan 8.240 nan 0.000 0.628 631 K N -0.270 120.143 120.400 0.022 0.000 2.658 631 K HA 0.287 4.606 4.320 -0.002 0.000 0.202 631 K C 1.752 178.279 176.600 -0.122 0.000 1.563 631 K CA -0.409 55.843 56.287 -0.057 0.000 1.129 631 K CB -0.051 32.183 32.500 -0.444 0.000 1.507 631 K HN -0.040 nan 8.250 nan 0.000 0.581 632 R N 2.088 122.528 120.500 -0.099 0.000 2.120 632 R HA -0.022 4.317 4.340 -0.002 0.000 0.234 632 R C 1.878 178.148 176.300 -0.049 0.000 1.123 632 R CA 2.566 58.615 56.100 -0.084 0.000 0.975 632 R CB -0.507 29.754 30.300 -0.065 0.000 0.866 632 R HN 0.467 nan 8.270 nan 0.000 0.446 633 S N -1.107 114.578 115.700 -0.025 0.000 2.404 633 S HA -0.034 4.435 4.470 -0.002 0.000 0.223 633 S C 1.948 176.554 174.600 0.010 0.000 1.040 633 S CA 0.603 58.722 58.200 -0.136 0.000 0.957 633 S CB -0.689 62.400 63.200 -0.185 0.000 0.826 633 S HN 0.119 nan 8.310 nan 0.000 0.491 634 V N 2.980 123.004 119.914 0.184 0.000 3.140 634 V HA -0.006 4.113 4.120 -0.002 0.000 0.269 634 V C 1.815 178.036 176.094 0.212 0.000 1.149 634 V CA 1.926 64.362 62.300 0.228 0.000 1.162 634 V CB -0.840 31.144 31.823 0.268 0.000 0.756 634 V HN 0.796 nan 8.190 nan 0.000 0.523 635 M N -3.124 116.590 119.600 0.191 0.000 2.313 635 M HA 0.266 4.745 4.480 -0.002 0.000 0.273 635 M C 0.860 177.221 176.300 0.101 0.000 1.049 635 M CA 0.440 55.851 55.300 0.185 0.000 1.004 635 M CB 0.265 32.999 32.600 0.222 0.000 1.461 635 M HN 0.112 nan 8.290 nan 0.000 0.514 636 T N 1.819 116.401 114.554 0.047 0.000 3.251 636 T HA 0.251 4.600 4.350 -0.002 0.000 0.259 636 T C 0.997 175.720 174.700 0.038 0.000 0.998 636 T CA -0.226 61.888 62.100 0.025 0.000 0.905 636 T CB -0.091 68.743 68.868 -0.057 0.000 1.067 636 T HN 0.153 nan 8.240 nan 0.000 0.569 637 L N 1.053 122.321 121.223 0.076 0.000 2.651 637 L HA 0.103 4.442 4.340 -0.002 0.000 0.236 637 L C 1.698 178.634 176.870 0.110 0.000 1.173 637 L CA 0.483 55.389 54.840 0.110 0.000 0.843 637 L CB -1.335 40.789 42.059 0.108 0.000 0.964 637 L HN 0.384 nan 8.230 nan 0.000 0.454 638 A N -2.326 120.546 122.820 0.086 0.000 2.759 638 A HA 0.085 4.404 4.320 -0.002 0.000 0.214 638 A C 1.728 179.350 177.584 0.065 0.000 2.342 638 A CA -0.006 52.059 52.037 0.046 0.000 1.364 638 A CB -0.859 18.132 19.000 -0.015 0.000 1.221 638 A HN 0.135 nan 8.150 nan 0.000 0.468 639 Y N 1.124 121.467 120.300 0.071 0.000 2.081 639 Y HA 0.011 4.559 4.550 -0.002 0.000 0.280 639 Y C 1.973 177.904 175.900 0.051 0.000 1.163 639 Y CA 0.892 59.036 58.100 0.074 0.000 1.135 639 Y CB -0.949 37.568 38.460 0.095 0.000 0.970 639 Y HN 0.382 nan 8.280 nan 0.000 0.498 640 G N -0.019 108.905 108.800 0.207 0.000 2.361 640 G HA2 0.412 4.371 3.960 -0.002 0.000 0.260 640 G HA3 0.412 4.371 3.960 -0.002 0.000 0.260 640 G C -0.298 174.636 174.900 0.057 0.000 1.261 640 G CA -0.068 45.074 45.100 0.070 0.000 0.897 640 G HN 0.228 nan 8.290 nan 0.000 0.499 641 S N 0.710 116.463 115.700 0.087 0.000 3.137 641 S HA 0.460 4.929 4.470 -0.002 0.000 0.292 641 S C 0.331 175.139 174.600 0.348 0.000 1.041 641 S CA -0.849 57.465 58.200 0.190 0.000 0.956 641 S CB 0.743 64.031 63.200 0.148 0.000 1.360 641 S HN 0.745 nan 8.310 nan 0.000 0.690 642 K N 1.920 122.496 120.400 0.293 0.000 2.620 642 K HA -0.148 4.171 4.320 -0.002 0.000 0.278 642 K C 1.641 178.397 176.600 0.261 0.000 0.967 642 K CA 0.918 57.142 56.287 -0.105 0.000 1.017 642 K CB 0.206 32.302 32.500 -0.673 0.000 0.853 642 K HN 0.745 nan 8.250 nan 0.000 0.504 643 E N 2.351 122.580 120.200 0.049 0.000 2.332 643 E HA -0.367 3.982 4.350 -0.002 0.000 0.223 643 E C 1.483 178.339 176.600 0.427 0.000 1.095 643 E CA 2.190 58.731 56.400 0.236 0.000 0.897 643 E CB -0.725 28.893 29.700 -0.138 0.000 0.763 643 E HN 0.716 nan 8.360 nan 0.000 0.464 644 F N 1.846 121.858 119.950 0.104 0.000 2.192 644 F HA -0.082 4.444 4.527 -0.002 0.000 0.301 644 F C 2.250 178.113 175.800 0.104 0.000 1.079 644 F CA 2.053 60.093 58.000 0.067 0.000 1.303 644 F CB -0.298 38.700 39.000 -0.002 0.000 1.024 644 F HN 0.154 nan 8.300 nan 0.000 0.494 645 G N -1.828 107.157 108.800 0.307 0.000 2.777 645 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.211 645 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.211 645 G C 1.233 176.095 174.900 -0.062 0.000 1.149 645 G CA 0.199 45.351 45.100 0.086 0.000 0.785 645 G HN 0.359 nan 8.290 nan 0.000 0.536 646 F N 0.944 120.925 119.950 0.050 0.000 2.270 646 F HA 0.211 4.737 4.527 -0.002 0.000 0.295 646 F C 2.742 178.521 175.800 -0.035 0.000 1.087 646 F CA 0.501 58.518 58.000 0.029 0.000 1.365 646 F CB -0.147 38.891 39.000 0.062 0.000 1.056 646 F HN -0.053 nan 8.300 nan 0.000 0.506 647 R N 0.089 120.649 120.500 0.101 0.000 2.097 647 R HA -0.250 4.088 4.340 -0.002 0.000 0.236 647 R C 2.134 178.395 176.300 -0.065 0.000 1.135 647 R CA 1.901 57.987 56.100 -0.022 0.000 0.934 647 R CB -0.738 29.472 30.300 -0.149 0.000 0.846 647 R HN 0.184 nan 8.270 nan 0.000 0.431 648 Q N 0.858 120.586 119.800 -0.120 0.000 2.291 648 Q HA -0.131 4.208 4.340 -0.002 0.000 0.205 648 Q C 1.791 177.753 176.000 -0.064 0.000 0.970 648 Q CA 1.548 57.288 55.803 -0.104 0.000 0.876 648 Q CB 0.195 28.860 28.738 -0.122 0.000 0.935 648 Q HN 0.409 nan 8.270 nan 0.000 0.455 649 Q N -1.214 118.554 119.800 -0.053 0.000 2.033 649 Q HA -0.043 4.296 4.340 -0.002 0.000 0.196 649 Q C 2.104 178.091 176.000 -0.022 0.000 0.970 649 Q CA 1.437 57.213 55.803 -0.045 0.000 0.828 649 Q CB 0.052 28.749 28.738 -0.069 0.000 0.895 649 Q HN 0.236 nan 8.270 nan 0.000 0.440 650 V N 1.632 121.547 119.914 0.002 0.000 2.233 650 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 650 V C 2.271 178.366 176.094 0.003 0.000 1.050 650 V CA 1.742 64.053 62.300 0.018 0.000 1.010 650 V CB -0.704 31.137 31.823 0.032 0.000 0.637 650 V HN 0.306 nan 8.190 nan 0.000 0.444 651 L N 0.056 121.269 121.223 -0.017 0.000 2.189 651 L HA -0.202 4.137 4.340 -0.002 0.000 0.214 651 L C 2.253 179.086 176.870 -0.062 0.000 1.097 651 L CA 2.204 57.010 54.840 -0.057 0.000 0.764 651 L CB -0.576 41.444 42.059 -0.065 0.000 0.900 651 L HN 0.463 nan 8.230 nan 0.000 0.436 652 E N -1.643 118.530 120.200 -0.045 0.000 2.276 652 E HA -0.105 4.243 4.350 -0.002 0.000 0.193 652 E C 1.097 177.680 176.600 -0.028 0.000 0.983 652 E CA 0.700 57.076 56.400 -0.040 0.000 0.861 652 E CB 0.259 29.935 29.700 -0.039 0.000 0.817 652 E HN 0.549 nan 8.360 nan 0.000 0.485 653 D N -1.043 119.345 120.400 -0.019 0.000 2.338 653 D HA -0.048 4.591 4.640 -0.002 0.000 0.224 653 D C 1.873 178.183 176.300 0.018 0.000 0.967 653 D CA 1.706 55.705 54.000 -0.003 0.000 0.896 653 D CB 0.061 40.860 40.800 -0.002 0.000 1.028 653 D HN 0.229 nan 8.370 nan 0.000 0.493 654 T N -1.581 112.985 114.554 0.019 0.000 3.071 654 T HA 0.217 4.566 4.350 -0.002 0.000 0.239 654 T C 2.220 176.869 174.700 -0.085 0.000 0.997 654 T CA -0.087 62.038 62.100 0.041 0.000 1.134 654 T CB -0.304 68.636 68.868 0.120 0.000 0.928 654 T HN -0.039 nan 8.240 nan 0.000 0.453 655 I N 1.568 122.008 120.570 -0.217 0.000 2.060 655 I HA -0.154 4.015 4.170 -0.002 0.000 0.233 655 I C 2.977 178.952 176.117 -0.237 0.000 1.054 655 I CA 1.808 62.824 61.300 -0.474 0.000 1.318 655 I CB -0.457 37.150 38.000 -0.656 0.000 1.054 655 I HN 0.254 nan 8.210 nan 0.000 0.395 656 Q N 1.411 121.115 119.800 -0.161 0.000 2.133 656 Q HA -0.197 4.142 4.340 -0.002 0.000 0.208 656 Q C -0.945 175.035 176.000 -0.032 0.000 0.991 656 Q CA 2.252 58.004 55.803 -0.084 0.000 0.867 656 Q CB -1.312 27.387 28.738 -0.065 0.000 0.911 656 Q HN 0.301 nan 8.270 nan 0.000 0.417 657 P HA 0.068 nan 4.420 nan 0.000 0.242 657 P C -0.358 176.980 177.300 0.064 0.000 1.197 657 P CA 1.238 64.353 63.100 0.023 0.000 0.765 657 P CB 0.114 31.831 31.700 0.028 0.000 0.936 658 A N -1.063 121.803 122.820 0.077 0.000 2.085 658 A HA 0.123 4.442 4.320 -0.002 0.000 0.208 658 A C 1.859 179.516 177.584 0.123 0.000 1.191 658 A CA 0.290 52.427 52.037 0.167 0.000 0.799 658 A CB -0.787 18.399 19.000 0.310 0.000 0.877 658 A HN 0.058 nan 8.150 nan 0.000 0.473 659 I N 1.232 121.844 120.570 0.071 0.000 2.439 659 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 659 I C 2.023 178.163 176.117 0.038 0.000 1.139 659 I CA 1.368 62.700 61.300 0.054 0.000 1.438 659 I CB -0.386 37.627 38.000 0.022 0.000 1.085 659 I HN 0.451 nan 8.210 nan 0.000 0.427 660 D N 0.826 121.245 120.400 0.032 0.000 2.144 660 D HA -0.187 4.452 4.640 -0.002 0.000 0.199 660 D C 1.827 178.144 176.300 0.028 0.000 0.984 660 D CA 1.735 55.749 54.000 0.024 0.000 0.834 660 D CB -0.467 40.345 40.800 0.020 0.000 0.955 660 D HN 0.394 nan 8.370 nan 0.000 0.465 661 S N -1.754 113.970 115.700 0.039 0.000 2.554 661 S HA 0.429 4.898 4.470 -0.002 0.000 0.226 661 S C 1.432 176.055 174.600 0.038 0.000 0.980 661 S CA 0.018 58.240 58.200 0.036 0.000 0.939 661 S CB -0.157 63.068 63.200 0.041 0.000 0.832 661 S HN 0.611 nan 8.310 nan 0.000 0.486 662 G N 2.088 110.915 108.800 0.044 0.000 2.370 662 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.295 662 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.295 662 G C 0.291 175.221 174.900 0.050 0.000 1.045 662 G CA 0.178 45.303 45.100 0.041 0.000 1.199 662 G HN 0.395 nan 8.290 nan 0.000 0.513 663 K N -0.504 119.950 120.400 0.089 0.000 2.517 663 K HA 0.250 4.569 4.320 -0.002 0.000 0.210 663 K C 1.676 178.392 176.600 0.193 0.000 1.166 663 K CA 0.545 56.896 56.287 0.107 0.000 1.030 663 K CB 1.252 33.820 32.500 0.113 0.000 0.974 663 K HN 0.611 nan 8.250 nan 0.000 0.585 664 G N 0.942 109.854 108.800 0.186 0.000 3.519 664 G HA2 0.002 3.961 3.960 -0.002 0.000 0.269 664 G HA3 0.002 3.961 3.960 -0.002 0.000 0.269 664 G C 1.130 176.061 174.900 0.053 0.000 1.028 664 G CA -0.229 45.008 45.100 0.228 0.000 0.809 664 G HN 0.097 nan 8.290 nan 0.000 0.521 665 L N 1.488 122.719 121.223 0.013 0.000 2.232 665 L HA -0.279 4.060 4.340 -0.002 0.000 0.219 665 L C 2.747 179.559 176.870 -0.097 0.000 1.086 665 L CA 2.630 57.453 54.840 -0.029 0.000 0.789 665 L CB -0.162 41.877 42.059 -0.033 0.000 0.890 665 L HN 0.416 nan 8.230 nan 0.000 0.441 666 M N -2.248 117.223 119.600 -0.216 0.000 2.213 666 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 666 M C 0.827 176.892 176.300 -0.393 0.000 1.062 666 M CA 1.269 56.359 55.300 -0.349 0.000 1.105 666 M CB -1.838 30.459 32.600 -0.505 0.000 1.385 666 M HN 0.128 nan 8.290 nan 0.000 0.417 667 F N 3.694 123.531 119.950 -0.188 0.000 2.651 667 F HA 0.202 4.728 4.527 -0.002 0.000 0.347 667 F C 1.972 177.684 175.800 -0.146 0.000 1.284 667 F CA 0.319 58.179 58.000 -0.233 0.000 1.175 667 F CB -0.770 38.044 39.000 -0.310 0.000 1.542 667 F HN 0.317 nan 8.300 nan 0.000 0.661 668 T N -1.614 112.949 114.554 0.015 0.000 2.674 668 T HA -0.128 4.221 4.350 -0.002 0.000 0.265 668 T C 0.879 175.588 174.700 0.014 0.000 1.039 668 T CA 0.827 62.928 62.100 0.003 0.000 1.150 668 T CB -0.034 68.821 68.868 -0.021 0.000 0.864 668 T HN 0.205 nan 8.240 nan 0.000 0.427 669 Q N 2.233 122.044 119.800 0.018 0.000 2.340 669 Q HA 0.349 4.688 4.340 -0.002 0.000 0.259 669 Q C -1.717 174.287 176.000 0.007 0.000 0.964 669 Q CA -2.517 53.292 55.803 0.010 0.000 0.900 669 Q CB 1.983 30.725 28.738 0.008 0.000 1.228 669 Q HN 0.339 nan 8.270 nan 0.000 0.449 670 P HA -0.160 nan 4.420 nan 0.000 0.197 670 P C 0.634 177.897 177.300 -0.062 0.000 1.076 670 P CA 0.827 63.884 63.100 -0.071 0.000 0.876 670 P CB 0.232 31.895 31.700 -0.060 0.000 0.705 671 N N 0.302 118.978 118.700 -0.041 0.000 2.073 671 N HA -0.254 4.485 4.740 -0.002 0.000 0.199 671 N C 2.071 177.591 175.510 0.017 0.000 1.023 671 N CA 1.646 54.682 53.050 -0.025 0.000 0.880 671 N CB -1.076 37.397 38.487 -0.024 0.000 1.052 671 N HN 0.452 nan 8.380 nan 0.000 0.449 672 Q N 0.466 120.286 119.800 0.033 0.000 2.234 672 Q HA -0.061 4.278 4.340 -0.002 0.000 0.206 672 Q C 1.914 178.004 176.000 0.152 0.000 0.980 672 Q CA 1.375 57.224 55.803 0.077 0.000 0.869 672 Q CB -0.006 28.765 28.738 0.055 0.000 0.912 672 Q HN 0.448 nan 8.270 nan 0.000 0.436 673 A N 0.628 123.526 122.820 0.131 0.000 1.855 673 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 673 A C 2.286 180.136 177.584 0.444 0.000 1.191 673 A CA 1.478 53.672 52.037 0.261 0.000 0.613 673 A CB -1.126 17.854 19.000 -0.033 0.000 0.829 673 A HN 0.529 nan 8.150 nan 0.000 0.442 674 A N -0.337 122.620 122.820 0.228 0.000 1.859 674 A HA 0.010 4.328 4.320 -0.002 0.000 0.217 674 A C 2.506 180.180 177.584 0.150 0.000 1.198 674 A CA 2.318 54.469 52.037 0.190 0.000 0.629 674 A CB -1.681 17.348 19.000 0.047 0.000 0.830 674 A HN 0.939 nan 8.150 nan 0.000 0.446 675 G N -2.070 106.797 108.800 0.112 0.000 2.475 675 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.220 675 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.220 675 G C 1.530 176.503 174.900 0.121 0.000 1.125 675 G CA 1.474 46.625 45.100 0.085 0.000 0.755 675 G HN 0.635 nan 8.290 nan 0.000 0.565 676 Y N 0.301 120.659 120.300 0.096 0.000 2.200 676 Y HA 0.003 4.552 4.550 -0.002 0.000 0.290 676 Y C 2.661 178.565 175.900 0.007 0.000 1.137 676 Y CA 1.891 60.046 58.100 0.092 0.000 1.163 676 Y CB -0.199 38.381 38.460 0.200 0.000 0.988 676 Y HN 0.208 nan 8.280 nan 0.000 0.518 677 M N 0.553 120.095 119.600 -0.097 0.000 2.099 677 M HA -0.048 4.431 4.480 -0.002 0.000 0.262 677 M C 2.312 178.436 176.300 -0.292 0.000 1.067 677 M CA 1.940 57.006 55.300 -0.390 0.000 1.124 677 M CB -1.097 31.175 32.600 -0.545 0.000 1.353 677 M HN 0.297 nan 8.290 nan 0.000 0.410 678 A N 0.282 123.021 122.820 -0.136 0.000 1.859 678 A HA -0.312 4.007 4.320 -0.002 0.000 0.218 678 A C 2.201 179.653 177.584 -0.221 0.000 1.209 678 A CA 2.629 54.601 52.037 -0.108 0.000 0.639 678 A CB -1.041 17.974 19.000 0.025 0.000 0.835 678 A HN 0.596 nan 8.150 nan 0.000 0.450 679 K N -0.759 119.529 120.400 -0.187 0.000 2.144 679 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 679 K C 1.900 178.368 176.600 -0.220 0.000 1.047 679 K CA 1.788 57.968 56.287 -0.178 0.000 0.927 679 K CB -0.475 31.918 32.500 -0.179 0.000 0.716 679 K HN 0.553 nan 8.250 nan 0.000 0.454 680 L N 0.448 121.466 121.223 -0.341 0.000 2.072 680 L HA -0.165 4.174 4.340 -0.002 0.000 0.205 680 L C 2.298 179.018 176.870 -0.249 0.000 1.079 680 L CA 0.569 55.220 54.840 -0.315 0.000 0.752 680 L CB -0.397 41.419 42.059 -0.406 0.000 0.906 680 L HN 0.159 nan 8.230 nan 0.000 0.436 681 I N -0.740 119.664 120.570 -0.277 0.000 2.142 681 I HA -0.342 3.826 4.170 -0.002 0.000 0.240 681 I C 2.394 178.287 176.117 -0.373 0.000 1.078 681 I CA 1.677 62.814 61.300 -0.272 0.000 1.343 681 I CB -1.288 36.567 38.000 -0.240 0.000 1.046 681 I HN 0.572 nan 8.210 nan 0.000 0.405 682 W N 2.268 123.170 121.300 -0.664 0.000 2.335 682 W HA -0.285 4.375 4.660 -0.001 0.000 0.311 682 W C 2.465 178.817 176.519 -0.279 0.000 1.213 682 W CA 2.201 59.217 57.345 -0.549 0.000 1.274 682 W CB -0.170 28.969 29.460 -0.536 0.000 1.148 682 W HN 0.243 nan 8.180 nan 0.000 0.498 683 E N 0.353 120.506 120.200 -0.079 0.000 2.150 683 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 683 E C 2.092 178.594 176.600 -0.165 0.000 0.985 683 E CA 2.118 58.469 56.400 -0.082 0.000 0.814 683 E CB -0.512 29.159 29.700 -0.048 0.000 0.752 683 E HN -0.002 nan 8.360 nan 0.000 0.466 684 S N -0.457 115.129 115.700 -0.189 0.000 2.387 684 S HA -0.100 4.369 4.470 -0.002 0.000 0.226 684 S C 2.014 176.492 174.600 -0.202 0.000 1.026 684 S CA 1.016 59.117 58.200 -0.165 0.000 0.972 684 S CB -0.264 62.853 63.200 -0.138 0.000 0.814 684 S HN 0.409 nan 8.310 nan 0.000 0.477 685 V N -0.061 119.672 119.914 -0.300 0.000 2.323 685 V HA -0.003 4.116 4.120 -0.002 0.000 0.244 685 V C 1.751 177.623 176.094 -0.371 0.000 1.041 685 V CA 1.688 63.789 62.300 -0.331 0.000 1.025 685 V CB -1.312 30.258 31.823 -0.421 0.000 0.656 685 V HN 0.327 nan 8.190 nan 0.000 0.451 686 S N 0.139 115.538 115.700 -0.502 0.000 2.571 686 S HA 0.018 4.487 4.470 -0.002 0.000 0.245 686 S C 1.404 175.886 174.600 -0.197 0.000 0.976 686 S CA 1.382 59.359 58.200 -0.372 0.000 0.954 686 S CB -0.058 62.954 63.200 -0.313 0.000 0.756 686 S HN 0.558 nan 8.310 nan 0.000 0.535 687 V N -0.519 119.288 119.914 -0.178 0.000 3.350 687 V HA 0.011 4.130 4.120 -0.002 0.000 0.246 687 V C 2.027 178.056 176.094 -0.109 0.000 1.363 687 V CA 0.866 63.096 62.300 -0.118 0.000 1.162 687 V CB -0.111 31.654 31.823 -0.096 0.000 0.947 687 V HN 0.360 nan 8.190 nan 0.000 0.454 688 T N 1.426 115.904 114.554 -0.126 0.000 2.698 688 T HA -0.038 4.311 4.350 -0.002 0.000 0.260 688 T C 0.920 175.556 174.700 -0.107 0.000 1.044 688 T CA 1.830 63.865 62.100 -0.109 0.000 1.149 688 T CB -0.092 68.709 68.868 -0.112 0.000 0.864 688 T HN 0.409 nan 8.240 nan 0.000 0.419 689 V N 1.182 121.021 119.914 -0.124 0.000 2.235 689 V HA 0.587 4.706 4.120 -0.002 0.000 0.266 689 V C 1.172 177.196 176.094 -0.118 0.000 1.055 689 V CA -0.803 61.433 62.300 -0.107 0.000 0.844 689 V CB 0.360 32.124 31.823 -0.097 0.000 1.097 689 V HN 0.127 nan 8.190 nan 0.000 0.453 690 V N 4.505 124.357 119.914 -0.102 0.000 2.261 690 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 690 V C 2.720 178.758 176.094 -0.093 0.000 1.047 690 V CA 2.938 65.179 62.300 -0.099 0.000 1.015 690 V CB -0.069 31.708 31.823 -0.076 0.000 0.642 690 V HN 0.938 nan 8.190 nan 0.000 0.446 691 A N -0.291 122.482 122.820 -0.078 0.000 1.933 691 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 691 A C 2.429 179.941 177.584 -0.120 0.000 1.175 691 A CA 2.251 54.238 52.037 -0.084 0.000 0.628 691 A CB -1.050 17.916 19.000 -0.057 0.000 0.814 691 A HN 0.866 nan 8.150 nan 0.000 0.444 692 A N -0.678 122.101 122.820 -0.069 0.000 1.883 692 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 692 A C 2.374 179.836 177.584 -0.204 0.000 1.186 692 A CA 1.998 53.994 52.037 -0.069 0.000 0.624 692 A CB -1.148 17.886 19.000 0.057 0.000 0.822 692 A HN 0.875 nan 8.150 nan 0.000 0.444 693 V N 0.081 119.904 119.914 -0.152 0.000 2.358 693 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 693 V C 2.243 178.292 176.094 -0.075 0.000 1.047 693 V CA 2.572 64.803 62.300 -0.115 0.000 1.035 693 V CB -0.609 31.108 31.823 -0.178 0.000 0.658 693 V HN 0.703 nan 8.190 nan 0.000 0.452 694 E N 0.466 120.607 120.200 -0.097 0.000 2.038 694 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 694 E C 2.303 178.839 176.600 -0.108 0.000 1.000 694 E CA 1.465 57.825 56.400 -0.067 0.000 0.803 694 E CB -0.451 29.207 29.700 -0.070 0.000 0.750 694 E HN 0.683 nan 8.360 nan 0.000 0.448 695 A N 1.159 123.809 122.820 -0.283 0.000 1.978 695 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 695 A C 2.123 179.470 177.584 -0.396 0.000 1.170 695 A CA 1.328 53.095 52.037 -0.451 0.000 0.636 695 A CB -0.298 18.093 19.000 -1.015 0.000 0.810 695 A HN 0.139 nan 8.150 nan 0.000 0.448 696 M N -0.178 119.192 119.600 -0.383 0.000 2.254 696 M HA -0.067 4.411 4.480 -0.002 0.000 0.265 696 M C 1.582 177.836 176.300 -0.075 0.000 1.066 696 M CA 1.058 56.231 55.300 -0.211 0.000 1.123 696 M CB -1.584 30.947 32.600 -0.115 0.000 1.388 696 M HN 0.571 nan 8.290 nan 0.000 0.425 697 N N -0.897 117.792 118.700 -0.019 0.000 2.171 697 N HA -0.195 4.544 4.740 -0.002 0.000 0.184 697 N C 1.587 177.078 175.510 -0.032 0.000 1.021 697 N CA 0.842 53.889 53.050 -0.005 0.000 0.854 697 N CB -0.239 38.270 38.487 0.036 0.000 0.994 697 N HN 0.331 nan 8.380 nan 0.000 0.426 698 W N 2.438 123.654 121.300 -0.139 0.000 2.304 698 W HA -0.163 4.496 4.660 -0.001 0.000 0.315 698 W C 1.686 178.112 176.519 -0.156 0.000 1.233 698 W CA 1.376 58.648 57.345 -0.122 0.000 1.261 698 W CB -0.349 29.038 29.460 -0.122 0.000 1.150 698 W HN -0.008 nan 8.180 nan 0.000 0.494 699 L N 0.333 121.503 121.223 -0.087 0.000 2.095 699 L HA -0.155 4.184 4.340 -0.002 0.000 0.204 699 L C 2.634 179.285 176.870 -0.364 0.000 1.080 699 L CA 1.583 56.236 54.840 -0.312 0.000 0.759 699 L CB -1.022 40.891 42.059 -0.243 0.000 0.914 699 L HN -0.093 nan 8.230 nan 0.000 0.439 700 K N -0.009 120.246 120.400 -0.241 0.000 2.281 700 K HA -0.154 4.165 4.320 -0.002 0.000 0.203 700 K C 1.894 178.338 176.600 -0.260 0.000 1.046 700 K CA 1.483 57.642 56.287 -0.213 0.000 0.938 700 K CB 0.133 32.553 32.500 -0.133 0.000 0.737 700 K HN 0.215 nan 8.250 nan 0.000 0.458 701 S N 0.025 115.531 115.700 -0.323 0.000 2.421 701 S HA 0.057 4.526 4.470 -0.002 0.000 0.224 701 S C 1.863 176.197 174.600 -0.444 0.000 1.035 701 S CA 0.637 58.630 58.200 -0.344 0.000 0.953 701 S CB 0.248 63.248 63.200 -0.334 0.000 0.810 701 S HN 0.475 nan 8.310 nan 0.000 0.497 702 A N 1.478 123.914 122.820 -0.640 0.000 2.066 702 A HA 0.349 4.668 4.320 -0.002 0.000 0.218 702 A C 2.205 179.440 177.584 -0.581 0.000 1.157 702 A CA 1.231 52.849 52.037 -0.697 0.000 0.670 702 A CB -0.711 17.696 19.000 -0.988 0.000 0.804 702 A HN 0.461 nan 8.150 nan 0.000 0.453 703 A N -0.002 122.517 122.820 -0.502 0.000 1.930 703 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 703 A C 2.104 179.511 177.584 -0.294 0.000 1.175 703 A CA 1.631 53.432 52.037 -0.392 0.000 0.627 703 A CB -0.298 18.510 19.000 -0.320 0.000 0.815 703 A HN 0.298 nan 8.150 nan 0.000 0.443 704 K N -0.205 120.036 120.400 -0.265 0.000 2.026 704 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 704 K C 1.925 178.409 176.600 -0.193 0.000 1.048 704 K CA 1.235 57.400 56.287 -0.203 0.000 0.929 704 K CB -0.684 31.707 32.500 -0.181 0.000 0.713 704 K HN 0.550 nan 8.250 nan 0.000 0.439 705 L N 0.485 121.574 121.223 -0.224 0.000 1.961 705 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 705 L C 2.516 179.266 176.870 -0.200 0.000 1.075 705 L CA 0.905 55.627 54.840 -0.196 0.000 0.749 705 L CB -0.723 41.211 42.059 -0.208 0.000 0.890 705 L HN 0.049 nan 8.230 nan 0.000 0.433 706 L N -0.016 121.045 121.223 -0.269 0.000 2.085 706 L HA -0.301 4.037 4.340 -0.002 0.000 0.218 706 L C 2.227 178.978 176.870 -0.198 0.000 1.080 706 L CA 1.577 56.258 54.840 -0.264 0.000 0.776 706 L CB -0.631 41.184 42.059 -0.407 0.000 0.891 706 L HN 0.375 nan 8.230 nan 0.000 0.437 707 A N -1.331 121.378 122.820 -0.185 0.000 2.423 707 A HA 0.547 4.866 4.320 -0.002 0.000 0.246 707 A C 1.032 178.551 177.584 -0.107 0.000 1.278 707 A CA 0.354 52.310 52.037 -0.135 0.000 0.903 707 A CB -0.249 18.677 19.000 -0.122 0.000 0.997 707 A HN 0.280 nan 8.150 nan 0.000 0.510 708 A N -0.086 122.667 122.820 -0.113 0.000 2.275 708 A HA 0.595 4.914 4.320 -0.002 0.000 0.282 708 A C 0.149 177.684 177.584 -0.081 0.000 1.275 708 A CA -0.280 51.701 52.037 -0.094 0.000 0.842 708 A CB 0.247 19.186 19.000 -0.100 0.000 1.280 708 A HN 0.399 nan 8.150 nan 0.000 0.508 709 E N -0.705 119.448 120.200 -0.078 0.000 2.234 709 E HA 0.473 4.822 4.350 -0.002 0.000 0.266 709 E C -1.201 175.337 176.600 -0.104 0.000 0.877 709 E CA -0.767 55.586 56.400 -0.079 0.000 0.758 709 E CB 1.747 31.410 29.700 -0.063 0.000 1.170 709 E HN 0.430 nan 8.360 nan 0.000 0.415 710 V N 4.833 124.659 119.914 -0.147 0.000 2.814 710 V HA -0.218 3.901 4.120 -0.002 0.000 0.298 710 V C 1.200 177.201 176.094 -0.155 0.000 1.195 710 V CA 1.609 63.776 62.300 -0.222 0.000 1.323 710 V CB -0.062 31.527 31.823 -0.390 0.000 0.842 710 V HN 0.721 nan 8.190 nan 0.000 0.494 711 K N 2.229 122.552 120.400 -0.128 0.000 2.446 711 K HA 0.214 4.533 4.320 -0.002 0.000 0.203 711 K C -0.132 176.423 176.600 -0.074 0.000 1.027 711 K CA -0.382 55.852 56.287 -0.087 0.000 1.166 711 K CB 0.261 32.721 32.500 -0.068 0.000 0.869 711 K HN 0.569 nan 8.250 nan 0.000 0.504 712 D N 2.040 122.386 120.400 -0.090 0.000 2.304 712 D HA 0.140 4.779 4.640 -0.002 0.000 0.250 712 D C 0.107 176.375 176.300 -0.053 0.000 1.107 712 D CA -0.120 53.844 54.000 -0.059 0.000 0.885 712 D CB 1.560 42.327 40.800 -0.055 0.000 1.192 712 D HN 0.085 nan 8.370 nan 0.000 0.436 713 K N 1.596 121.975 120.400 -0.035 0.000 2.374 713 K HA 0.103 4.421 4.320 -0.002 0.000 0.202 713 K C 1.105 177.693 176.600 -0.021 0.000 1.040 713 K CA -0.114 56.155 56.287 -0.030 0.000 1.085 713 K CB 0.652 33.136 32.500 -0.026 0.000 0.873 713 K HN 0.216 nan 8.250 nan 0.000 0.539 714 K N 0.685 121.074 120.400 -0.018 0.000 2.362 714 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 714 K C -0.158 176.438 176.600 -0.007 0.000 1.045 714 K CA 0.980 57.262 56.287 -0.009 0.000 0.936 714 K CB -0.289 32.210 32.500 -0.002 0.000 0.747 714 K HN 0.038 nan 8.250 nan 0.000 0.467 715 T N 0.142 114.689 114.554 -0.012 0.000 3.860 715 T HA -0.115 4.234 4.350 -0.002 0.000 0.378 715 T C -0.117 174.583 174.700 -0.000 0.000 0.761 715 T CA 0.616 62.712 62.100 -0.008 0.000 2.004 715 T CB -1.394 67.470 68.868 -0.007 0.000 1.778 715 T HN 0.622 nan 8.240 nan 0.000 0.801 716 G N 0.915 109.718 108.800 0.005 0.000 2.020 716 G HA2 0.554 4.513 3.960 -0.002 0.000 0.304 716 G HA3 0.554 4.513 3.960 -0.002 0.000 0.304 716 G C -0.258 174.660 174.900 0.031 0.000 1.500 716 G CA 0.407 45.517 45.100 0.015 0.000 1.120 716 G HN 0.487 nan 8.290 nan 0.000 0.555 717 E N 0.667 120.889 120.200 0.036 0.000 3.065 717 E HA -0.240 4.109 4.350 -0.002 0.000 0.277 717 E C -0.218 176.450 176.600 0.113 0.000 1.008 717 E CA 1.260 57.696 56.400 0.060 0.000 0.864 717 E CB -0.839 28.892 29.700 0.052 0.000 1.439 717 E HN 0.620 nan 8.360 nan 0.000 0.445 718 I N 1.710 122.321 120.570 0.068 0.000 2.692 718 I HA 0.382 4.551 4.170 -0.002 0.000 0.285 718 I C -0.149 175.888 176.117 -0.133 0.000 1.191 718 I CA -0.261 61.055 61.300 0.027 0.000 1.128 718 I CB 0.752 38.754 38.000 0.003 0.000 1.585 718 I HN 0.067 nan 8.210 nan 0.000 0.558 719 L N 3.174 124.333 121.223 -0.106 0.000 2.393 719 L HA 0.706 5.045 4.340 -0.002 0.000 0.260 719 L C -1.047 175.758 176.870 -0.108 0.000 1.002 719 L CA -0.705 54.060 54.840 -0.125 0.000 0.818 719 L CB 2.405 44.441 42.059 -0.038 0.000 1.369 719 L HN 0.335 nan 8.230 nan 0.000 0.412 720 R N 3.948 124.384 120.500 -0.107 0.000 2.695 720 R HA 0.199 4.538 4.340 -0.002 0.000 0.288 720 R C -1.221 175.059 176.300 -0.033 0.000 1.344 720 R CA -0.602 55.480 56.100 -0.031 0.000 1.005 720 R CB 1.507 31.777 30.300 -0.051 0.000 1.233 720 R HN 0.729 nan 8.270 nan 0.000 0.442 721 K N 2.595 122.990 120.400 -0.008 0.000 2.518 721 K HA -0.045 4.274 4.320 -0.002 0.000 0.276 721 K C -0.199 176.389 176.600 -0.020 0.000 0.974 721 K CA 0.025 56.306 56.287 -0.010 0.000 0.986 721 K CB 0.601 33.106 32.500 0.008 0.000 0.901 721 K HN 0.320 nan 8.250 nan 0.000 0.497 722 R N 2.265 122.752 120.500 -0.021 0.000 2.413 722 R HA 0.021 4.360 4.340 -0.002 0.000 0.333 722 R C -0.561 175.726 176.300 -0.022 0.000 1.074 722 R CA 0.348 56.431 56.100 -0.028 0.000 0.982 722 R CB 0.069 30.359 30.300 -0.017 0.000 0.981 722 R HN 0.617 nan 8.270 nan 0.000 0.452 723 S N 2.116 117.790 115.700 -0.043 0.000 2.841 723 S HA 0.791 5.260 4.470 -0.002 0.000 0.318 723 S C -0.604 173.929 174.600 -0.113 0.000 1.127 723 S CA -0.298 57.875 58.200 -0.046 0.000 0.883 723 S CB 0.917 64.100 63.200 -0.028 0.000 1.271 723 S HN 0.691 nan 8.310 nan 0.000 0.567 724 A N 0.513 123.231 122.820 -0.171 0.000 2.475 724 A HA 0.523 4.842 4.320 -0.002 0.000 0.239 724 A C -0.657 176.653 177.584 -0.457 0.000 1.087 724 A CA -0.023 51.772 52.037 -0.404 0.000 0.779 724 A CB -0.211 18.324 19.000 -0.775 0.000 1.036 724 A HN 0.767 nan 8.150 nan 0.000 0.506 725 V N 2.218 121.840 119.914 -0.487 0.000 2.638 725 V HA 0.548 4.667 4.120 -0.002 0.000 0.306 725 V C -0.656 175.287 176.094 -0.252 0.000 1.052 725 V CA -0.481 61.633 62.300 -0.310 0.000 0.885 725 V CB 1.649 33.418 31.823 -0.090 0.000 0.999 725 V HN 1.263 nan 8.190 nan 0.000 0.424 726 H N 1.724 120.781 119.070 -0.022 0.000 2.894 726 H HA 0.894 5.449 4.556 -0.002 0.000 0.368 726 H C -1.293 174.317 175.328 0.470 0.000 1.181 726 H CA -1.768 54.287 56.048 0.013 0.000 1.146 726 H CB 1.634 31.325 29.762 -0.119 0.000 1.839 726 H HN 0.751 nan 8.280 nan 0.000 0.557 727 W N -0.003 121.611 121.300 0.523 0.000 3.275 727 W HA 0.600 5.259 4.660 -0.002 0.000 0.306 727 W C -2.483 174.217 176.519 0.301 0.000 1.259 727 W CA -1.312 56.324 57.345 0.485 0.000 1.194 727 W CB 0.464 30.323 29.460 0.666 0.000 1.375 727 W HN 0.489 nan 8.180 nan 0.000 0.564 728 V N 2.553 122.716 119.914 0.416 0.000 2.417 728 V HA 0.598 4.716 4.120 -0.002 0.000 0.291 728 V C 0.681 176.923 176.094 0.246 0.000 1.024 728 V CA -0.420 62.003 62.300 0.205 0.000 0.861 728 V CB 0.783 32.636 31.823 0.049 0.000 0.985 728 V HN 0.744 nan 8.190 nan 0.000 0.436 729 T N 2.377 117.091 114.554 0.267 0.000 2.856 729 T HA 0.209 4.558 4.350 -0.002 0.000 0.306 729 T C -1.577 173.181 174.700 0.097 0.000 1.062 729 T CA -1.089 61.147 62.100 0.226 0.000 1.083 729 T CB 0.961 69.937 68.868 0.180 0.000 0.984 729 T HN 0.462 nan 8.240 nan 0.000 0.542 730 P HA -0.121 nan 4.420 nan 0.000 0.217 730 P C 1.218 178.522 177.300 0.007 0.000 1.148 730 P CA 1.178 64.279 63.100 0.003 0.000 0.828 730 P CB -0.056 31.635 31.700 -0.015 0.000 0.783 731 D N -1.944 118.464 120.400 0.014 0.000 2.363 731 D HA -0.004 4.635 4.640 -0.002 0.000 0.226 731 D C 1.378 177.693 176.300 0.025 0.000 1.020 731 D CA 0.981 54.984 54.000 0.005 0.000 0.892 731 D CB -0.571 40.214 40.800 -0.025 0.000 0.900 731 D HN 0.271 nan 8.370 nan 0.000 0.531 732 G N 0.469 109.299 108.800 0.050 0.000 2.213 732 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.226 732 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.226 732 G C -0.038 174.921 174.900 0.098 0.000 0.992 732 G CA -0.087 45.045 45.100 0.054 0.000 0.632 732 G HN 0.388 nan 8.290 nan 0.000 0.511 733 F N 3.965 123.905 119.950 -0.017 0.000 2.541 733 F HA 0.549 5.075 4.527 -0.002 0.000 0.378 733 F C -1.963 173.855 175.800 0.030 0.000 1.068 733 F CA -2.059 55.946 58.000 0.009 0.000 1.199 733 F CB 1.011 39.984 39.000 -0.045 0.000 1.091 733 F HN -0.028 nan 8.300 nan 0.000 0.555 734 P HA 0.239 nan 4.420 nan 0.000 0.287 734 P C -1.323 175.590 177.300 -0.646 0.000 1.281 734 P CA -0.278 62.521 63.100 -0.502 0.000 0.781 734 P CB 1.430 32.836 31.700 -0.489 0.000 0.903 735 V N 4.351 123.991 119.914 -0.458 0.000 2.384 735 V HA 0.336 4.455 4.120 -0.002 0.000 0.287 735 V C -0.685 175.229 176.094 -0.299 0.000 1.020 735 V CA -0.559 61.479 62.300 -0.436 0.000 0.850 735 V CB 1.687 33.011 31.823 -0.833 0.000 0.987 735 V HN 0.661 nan 8.190 nan 0.000 0.436 736 W N 6.183 127.382 121.300 -0.169 0.000 2.296 736 W HA 0.456 5.115 4.660 -0.001 0.000 0.316 736 W C -0.612 175.869 176.519 -0.063 0.000 1.022 736 W CA -0.572 56.718 57.345 -0.092 0.000 1.324 736 W CB 1.503 30.901 29.460 -0.103 0.000 1.227 736 W HN 0.651 nan 8.180 nan 0.000 0.409 737 Q N 4.522 124.183 119.800 -0.232 0.000 2.314 737 Q HA 0.188 4.527 4.340 -0.002 0.000 0.259 737 Q C -0.943 174.786 176.000 -0.451 0.000 0.951 737 Q CA 0.097 55.703 55.803 -0.329 0.000 0.909 737 Q CB 1.313 30.050 28.738 -0.001 0.000 1.236 737 Q HN 0.622 nan 8.270 nan 0.000 0.444 738 E N 4.745 124.650 120.200 -0.490 0.000 2.874 738 E HA 0.128 4.477 4.350 -0.002 0.000 0.320 738 E C -1.641 174.834 176.600 -0.208 0.000 1.141 738 E CA -0.372 55.880 56.400 -0.247 0.000 0.774 738 E CB 0.502 30.223 29.700 0.035 0.000 1.542 738 E HN 0.596 nan 8.360 nan 0.000 0.380 739 Y N 2.152 122.399 120.300 -0.088 0.000 2.637 739 Y HA 0.175 4.724 4.550 -0.002 0.000 0.350 739 Y C 0.466 176.363 175.900 -0.005 0.000 1.069 739 Y CA 0.113 58.178 58.100 -0.058 0.000 1.397 739 Y CB 0.482 38.924 38.460 -0.030 0.000 1.163 739 Y HN 0.121 nan 8.280 nan 0.000 0.527 740 K N 3.773 124.277 120.400 0.173 0.000 2.156 740 K HA 0.316 4.635 4.320 -0.002 0.000 0.271 740 K C -0.300 176.364 176.600 0.106 0.000 0.995 740 K CA -0.962 55.400 56.287 0.125 0.000 0.890 740 K CB 1.264 33.835 32.500 0.118 0.000 1.073 740 K HN 0.460 nan 8.250 nan 0.000 0.454 741 K N 4.158 124.605 120.400 0.078 0.000 2.368 741 K HA 0.109 4.428 4.320 -0.002 0.000 0.282 741 K C -2.141 174.493 176.600 0.055 0.000 1.035 741 K CA -1.441 54.881 56.287 0.058 0.000 0.973 741 K CB 0.299 32.826 32.500 0.044 0.000 0.957 741 K HN 0.386 nan 8.250 nan 0.000 0.474 742 P HA 0.114 nan 4.420 nan 0.000 0.272 742 P C -0.760 176.563 177.300 0.038 0.000 1.223 742 P CA -0.217 62.912 63.100 0.048 0.000 0.784 742 P CB 0.733 32.460 31.700 0.045 0.000 0.923 743 I N 2.379 122.972 120.570 0.038 0.000 2.468 743 I HA 0.284 4.453 4.170 -0.002 0.000 0.284 743 I C 0.159 176.297 176.117 0.035 0.000 1.038 743 I CA -0.088 61.232 61.300 0.034 0.000 1.083 743 I CB 1.527 39.547 38.000 0.033 0.000 1.223 743 I HN 0.443 nan 8.210 nan 0.000 0.443 744 Q N 3.475 123.295 119.800 0.033 0.000 2.565 744 Q HA 0.849 5.188 4.340 -0.002 0.000 0.294 744 Q C -1.478 174.541 176.000 0.032 0.000 1.005 744 Q CA -1.037 54.787 55.803 0.034 0.000 0.771 744 Q CB 2.640 31.398 28.738 0.032 0.000 1.486 744 Q HN 0.351 nan 8.270 nan 0.000 0.422 745 T N 0.960 115.535 114.554 0.034 0.000 3.293 745 T HA 0.352 4.701 4.350 -0.002 0.000 0.320 745 T C -0.816 173.905 174.700 0.035 0.000 0.995 745 T CA -0.796 61.323 62.100 0.032 0.000 1.041 745 T CB 1.027 69.915 68.868 0.033 0.000 1.058 745 T HN 0.528 nan 8.240 nan 0.000 0.453 746 R N 1.879 122.399 120.500 0.033 0.000 2.802 746 R HA 0.296 4.635 4.340 -0.002 0.000 0.264 746 R C 0.079 176.407 176.300 0.046 0.000 0.996 746 R CA 0.086 56.208 56.100 0.036 0.000 1.123 746 R CB 0.294 30.614 30.300 0.033 0.000 0.996 746 R HN 0.486 nan 8.270 nan 0.000 0.444 747 L N 0.584 121.840 121.223 0.055 0.000 2.299 747 L HA 0.429 4.768 4.340 -0.002 0.000 0.268 747 L C 0.114 177.039 176.870 0.092 0.000 1.012 747 L CA -0.995 53.894 54.840 0.082 0.000 0.816 747 L CB 1.270 43.382 42.059 0.088 0.000 1.355 747 L HN 0.567 nan 8.230 nan 0.000 0.457 748 N N 1.097 119.874 118.700 0.129 0.000 2.454 748 N HA 0.551 5.290 4.740 -0.002 0.000 0.291 748 N C -1.879 173.732 175.510 0.167 0.000 1.079 748 N CA -0.287 52.826 53.050 0.104 0.000 0.893 748 N CB 1.917 40.435 38.487 0.051 0.000 1.512 748 N HN 0.393 nan 8.380 nan 0.000 0.497 749 L N 2.832 124.155 121.223 0.166 0.000 2.482 749 L HA 0.505 4.844 4.340 -0.002 0.000 0.269 749 L C 0.509 177.436 176.870 0.094 0.000 0.967 749 L CA -0.174 54.840 54.840 0.290 0.000 0.851 749 L CB 2.417 44.786 42.059 0.517 0.000 1.242 749 L HN 0.441 nan 8.230 nan 0.000 0.404 750 M N 1.929 121.402 119.600 -0.212 0.000 2.596 750 M HA 0.265 4.743 4.480 -0.002 0.000 0.364 750 M C 0.142 176.382 176.300 -0.101 0.000 1.158 750 M CA 0.015 55.247 55.300 -0.113 0.000 0.940 750 M CB 0.340 32.842 32.600 -0.163 0.000 1.388 750 M HN 0.559 nan 8.290 nan 0.000 0.522 751 F N 0.380 120.359 119.950 0.047 0.000 2.236 751 F HA -0.187 4.339 4.527 -0.002 0.000 0.302 751 F C 1.426 177.251 175.800 0.042 0.000 1.073 751 F CA 0.834 58.861 58.000 0.044 0.000 1.336 751 F CB -0.470 38.559 39.000 0.048 0.000 1.040 751 F HN 0.253 nan 8.300 nan 0.000 0.507 752 L N 0.594 121.953 121.223 0.227 0.000 2.930 752 L HA 0.310 4.649 4.340 -0.002 0.000 0.250 752 L C 1.334 178.251 176.870 0.077 0.000 1.320 752 L CA 0.685 55.628 54.840 0.172 0.000 1.163 752 L CB -1.044 41.164 42.059 0.248 0.000 1.542 752 L HN 0.315 nan 8.230 nan 0.000 0.428 753 G N -0.665 108.155 108.800 0.034 0.000 4.754 753 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.222 753 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.222 753 G C 0.588 175.404 174.900 -0.140 0.000 1.377 753 G CA 0.540 45.616 45.100 -0.040 0.000 0.942 753 G HN 0.569 nan 8.290 nan 0.000 0.671 754 Q N -0.586 119.038 119.800 -0.293 0.000 2.915 754 Q HA 0.622 4.961 4.340 -0.002 0.000 0.186 754 Q C 0.382 176.116 176.000 -0.444 0.000 1.106 754 Q CA -0.421 55.047 55.803 -0.558 0.000 0.700 754 Q CB 0.168 28.238 28.738 -1.112 0.000 4.029 754 Q HN 0.905 nan 8.270 nan 0.000 0.362 755 F N 1.117 121.069 119.950 0.004 0.000 2.166 755 F HA -0.217 4.309 4.527 -0.002 0.000 0.170 755 F C -0.134 175.675 175.800 0.015 0.000 1.012 755 F CA 0.300 58.305 58.000 0.009 0.000 0.786 755 F CB -1.308 37.699 39.000 0.012 0.000 0.847 755 F HN 0.301 nan 8.300 nan 0.000 0.786 756 R N 3.218 123.789 120.500 0.118 0.000 2.401 756 R HA 0.553 4.892 4.340 -0.002 0.000 0.299 756 R C -0.206 176.155 176.300 0.101 0.000 1.064 756 R CA -0.406 55.738 56.100 0.073 0.000 1.000 756 R CB 0.638 30.956 30.300 0.030 0.000 0.973 756 R HN 0.501 nan 8.270 nan 0.000 0.438 757 L N 3.567 124.852 121.223 0.104 0.000 2.362 757 L HA 0.298 4.637 4.340 -0.002 0.000 0.275 757 L C 0.025 176.947 176.870 0.088 0.000 0.998 757 L CA -0.558 54.341 54.840 0.099 0.000 0.820 757 L CB 1.943 44.070 42.059 0.114 0.000 1.270 757 L HN 0.646 nan 8.230 nan 0.000 0.415 758 Q N 2.767 122.607 119.800 0.067 0.000 3.300 758 Q HA 0.394 4.733 4.340 -0.002 0.000 0.271 758 Q C -2.791 173.238 176.000 0.049 0.000 0.926 758 Q CA -1.555 54.284 55.803 0.060 0.000 0.788 758 Q CB 1.055 29.821 28.738 0.047 0.000 1.385 758 Q HN 0.326 nan 8.270 nan 0.000 0.424 759 P HA 0.142 nan 4.420 nan 0.000 0.274 759 P C -0.574 176.745 177.300 0.031 0.000 1.246 759 P CA -0.083 63.038 63.100 0.034 0.000 0.795 759 P CB 1.281 32.999 31.700 0.030 0.000 1.006 760 T N 1.884 116.452 114.554 0.024 0.000 2.733 760 T HA 0.330 4.678 4.350 -0.002 0.000 0.294 760 T C 0.695 175.408 174.700 0.020 0.000 0.956 760 T CA -0.384 61.730 62.100 0.023 0.000 0.987 760 T CB -0.151 68.730 68.868 0.022 0.000 0.920 760 T HN 0.233 nan 8.240 nan 0.000 0.470 761 I N 5.129 125.713 120.570 0.022 0.000 2.705 761 I HA -0.102 4.067 4.170 -0.002 0.000 0.291 761 I C 1.640 177.773 176.117 0.027 0.000 1.146 761 I CA -0.293 61.019 61.300 0.020 0.000 1.383 761 I CB -0.111 37.904 38.000 0.025 0.000 1.454 761 I HN 0.674 nan 8.210 nan 0.000 0.581 762 N N 4.074 122.789 118.700 0.025 0.000 2.213 762 N HA -0.241 4.498 4.740 -0.002 0.000 0.173 762 N C 0.574 176.107 175.510 0.038 0.000 0.793 762 N CA 1.954 55.023 53.050 0.031 0.000 0.896 762 N CB -0.298 38.209 38.487 0.034 0.000 1.007 762 N HN 0.612 nan 8.380 nan 0.000 0.988 763 T N -1.906 112.674 114.554 0.042 0.000 2.700 763 T HA 0.259 4.608 4.350 -0.002 0.000 0.307 763 T C -0.441 174.287 174.700 0.047 0.000 1.580 763 T CA -0.708 61.419 62.100 0.045 0.000 0.992 763 T CB 1.336 70.234 68.868 0.050 0.000 1.577 763 T HN 0.042 nan 8.240 nan 0.000 0.496 764 N N 0.330 119.056 118.700 0.044 0.000 2.170 764 N HA 0.170 4.909 4.740 -0.002 0.000 0.222 764 N C -0.281 175.249 175.510 0.032 0.000 1.218 764 N CA -0.137 52.942 53.050 0.049 0.000 0.889 764 N CB 0.639 39.159 38.487 0.056 0.000 1.083 764 N HN 0.632 nan 8.380 nan 0.000 0.520 765 K N 0.513 120.925 120.400 0.020 0.000 3.291 765 K HA -0.108 4.211 4.320 -0.002 0.000 0.290 765 K C -1.062 175.538 176.600 0.000 0.000 1.235 765 K CA 0.662 56.946 56.287 -0.005 0.000 0.848 765 K CB -1.111 31.366 32.500 -0.038 0.000 1.295 765 K HN 0.132 nan 8.250 nan 0.000 0.497 766 D N 0.944 121.355 120.400 0.018 0.000 2.891 766 D HA 0.104 4.743 4.640 -0.002 0.000 0.312 766 D C -0.308 176.008 176.300 0.027 0.000 1.354 766 D CA -0.042 53.970 54.000 0.020 0.000 0.838 766 D CB 0.711 41.525 40.800 0.024 0.000 1.117 766 D HN 0.076 nan 8.370 nan 0.000 0.473 767 S N 0.550 116.270 115.700 0.034 0.000 2.632 767 S HA 0.371 4.839 4.470 -0.002 0.000 0.267 767 S C 0.263 174.890 174.600 0.046 0.000 1.276 767 S CA -0.577 57.650 58.200 0.044 0.000 0.998 767 S CB 2.106 65.341 63.200 0.058 0.000 0.953 767 S HN 0.171 nan 8.310 nan 0.000 0.547 768 E N 0.644 120.871 120.200 0.046 0.000 2.187 768 E HA 0.491 4.840 4.350 -0.002 0.000 0.268 768 E C -0.686 175.944 176.600 0.050 0.000 0.896 768 E CA -0.759 55.667 56.400 0.043 0.000 0.766 768 E CB 0.499 30.218 29.700 0.032 0.000 1.142 768 E HN 0.358 nan 8.360 nan 0.000 0.408 769 I N 2.786 123.386 120.570 0.051 0.000 3.259 769 I HA -0.128 4.041 4.170 -0.002 0.000 0.312 769 I C 0.713 176.866 176.117 0.059 0.000 1.211 769 I CA 1.286 62.620 61.300 0.057 0.000 1.431 769 I CB 0.259 38.280 38.000 0.036 0.000 1.304 769 I HN 0.517 nan 8.210 nan 0.000 0.572 770 D N 3.984 124.431 120.400 0.079 0.000 2.517 770 D HA 0.406 5.045 4.640 -0.002 0.000 0.301 770 D C 0.965 177.310 176.300 0.075 0.000 1.202 770 D CA -0.020 54.025 54.000 0.075 0.000 0.910 770 D CB 0.563 41.411 40.800 0.080 0.000 1.021 770 D HN 0.606 nan 8.370 nan 0.000 0.499 771 A N 1.679 124.528 122.820 0.049 0.000 2.082 771 A HA -0.320 3.999 4.320 -0.002 0.000 0.224 771 A C 1.850 179.445 177.584 0.018 0.000 1.179 771 A CA 2.207 54.258 52.037 0.023 0.000 0.670 771 A CB -0.813 18.191 19.000 0.008 0.000 0.817 771 A HN 0.720 nan 8.150 nan 0.000 0.475 772 H N -0.522 118.540 119.070 -0.013 0.000 2.261 772 H HA -0.014 4.541 4.556 -0.002 0.000 0.301 772 H C 2.067 177.385 175.328 -0.017 0.000 1.067 772 H CA 2.143 58.177 56.048 -0.023 0.000 1.297 772 H CB -0.159 29.585 29.762 -0.030 0.000 1.377 772 H HN 0.444 nan 8.280 nan 0.000 0.492 773 K N -0.237 120.151 120.400 -0.020 0.000 2.044 773 K HA -0.260 4.059 4.320 -0.002 0.000 0.210 773 K C 2.384 178.981 176.600 -0.004 0.000 1.049 773 K CA 1.659 57.874 56.287 -0.119 0.000 0.927 773 K CB -0.181 32.121 32.500 -0.330 0.000 0.713 773 K HN 0.262 nan 8.250 nan 0.000 0.443 774 Q N 1.279 121.148 119.800 0.114 0.000 2.096 774 Q HA -0.245 4.094 4.340 -0.002 0.000 0.208 774 Q C 1.863 177.883 176.000 0.034 0.000 0.993 774 Q CA 2.045 57.946 55.803 0.163 0.000 0.862 774 Q CB -0.074 28.709 28.738 0.073 0.000 0.915 774 Q HN 0.362 nan 8.270 nan 0.000 0.416 775 E N -1.256 118.896 120.200 -0.080 0.000 2.076 775 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 775 E C 1.467 177.973 176.600 -0.157 0.000 0.979 775 E CA 1.053 57.367 56.400 -0.143 0.000 0.807 775 E CB -0.013 29.578 29.700 -0.182 0.000 0.761 775 E HN 0.490 nan 8.360 nan 0.000 0.454 776 S N -1.052 114.525 115.700 -0.206 0.000 2.603 776 S HA 0.088 4.557 4.470 -0.002 0.000 0.220 776 S C 1.541 176.115 174.600 -0.043 0.000 0.967 776 S CA 0.317 58.426 58.200 -0.151 0.000 0.920 776 S CB 0.757 63.818 63.200 -0.231 0.000 0.773 776 S HN 0.263 nan 8.310 nan 0.000 0.529 777 G N 0.752 109.572 108.800 0.034 0.000 3.159 777 G HA2 0.344 4.303 3.960 -0.002 0.000 0.232 777 G HA3 0.344 4.303 3.960 -0.002 0.000 0.232 777 G C 1.017 176.012 174.900 0.158 0.000 1.116 777 G CA -0.203 44.984 45.100 0.146 0.000 0.767 777 G HN 0.507 nan 8.290 nan 0.000 0.547 778 I N 1.160 121.755 120.570 0.042 0.000 2.233 778 I HA -0.077 4.092 4.170 -0.002 0.000 0.243 778 I C 3.181 179.222 176.117 -0.126 0.000 1.093 778 I CA 0.969 62.255 61.300 -0.023 0.000 1.380 778 I CB -0.145 37.737 38.000 -0.197 0.000 1.067 778 I HN 0.198 nan 8.210 nan 0.000 0.413 779 A N 2.060 124.782 122.820 -0.162 0.000 1.851 779 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 779 A C 0.248 177.813 177.584 -0.032 0.000 1.195 779 A CA 1.994 53.949 52.037 -0.136 0.000 0.622 779 A CB -2.113 16.810 19.000 -0.128 0.000 0.831 779 A HN 0.285 nan 8.150 nan 0.000 0.444 780 P HA -0.183 nan 4.420 nan 0.000 0.215 780 P C 0.809 178.123 177.300 0.024 0.000 1.157 780 P CA 1.633 64.638 63.100 -0.159 0.000 0.863 780 P CB -0.452 30.927 31.700 -0.534 0.000 0.787 781 N N -1.247 117.562 118.700 0.182 0.000 2.289 781 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 781 N C 1.752 177.521 175.510 0.432 0.000 1.016 781 N CA 0.381 53.672 53.050 0.402 0.000 0.872 781 N CB -0.469 38.410 38.487 0.653 0.000 0.973 781 N HN 0.101 nan 8.380 nan 0.000 0.433 782 F N 1.548 121.554 119.950 0.094 0.000 2.128 782 F HA -0.097 4.429 4.527 -0.001 0.000 0.295 782 F C 2.084 177.867 175.800 -0.028 0.000 1.100 782 F CA 0.857 58.804 58.000 -0.087 0.000 1.260 782 F CB -0.272 38.435 39.000 -0.487 0.000 1.009 782 F HN -0.245 nan 8.300 nan 0.000 0.476 783 V N 0.335 120.324 119.914 0.124 0.000 2.343 783 V HA -0.317 3.801 4.120 -0.002 0.000 0.247 783 V C 2.495 178.508 176.094 -0.135 0.000 1.051 783 V CA 2.186 64.455 62.300 -0.051 0.000 1.036 783 V CB -0.982 30.827 31.823 -0.023 0.000 0.654 783 V HN 0.404 nan 8.190 nan 0.000 0.451 784 H N -0.435 118.628 119.070 -0.010 0.000 2.352 784 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 784 H C 2.703 177.966 175.328 -0.108 0.000 1.097 784 H CA 1.842 57.863 56.048 -0.044 0.000 1.311 784 H CB -0.468 29.286 29.762 -0.013 0.000 1.377 784 H HN 0.417 nan 8.280 nan 0.000 0.504 785 S N 0.233 115.955 115.700 0.037 0.000 2.374 785 S HA -0.209 4.260 4.470 -0.002 0.000 0.227 785 S C 2.085 176.608 174.600 -0.128 0.000 1.037 785 S CA 1.453 59.647 58.200 -0.010 0.000 1.024 785 S CB -0.003 63.317 63.200 0.201 0.000 0.861 785 S HN 0.485 nan 8.310 nan 0.000 0.456 786 Q N 0.095 119.734 119.800 -0.268 0.000 1.967 786 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 786 Q C 1.874 177.724 176.000 -0.249 0.000 0.985 786 Q CA 1.882 57.475 55.803 -0.350 0.000 0.839 786 Q CB -0.415 28.004 28.738 -0.532 0.000 0.906 786 Q HN 0.503 nan 8.270 nan 0.000 0.423 787 D N -0.063 120.239 120.400 -0.164 0.000 2.200 787 D HA -0.211 4.428 4.640 -0.002 0.000 0.192 787 D C 1.684 177.934 176.300 -0.085 0.000 1.008 787 D CA 1.607 55.580 54.000 -0.046 0.000 0.872 787 D CB -0.662 40.131 40.800 -0.011 0.000 0.923 787 D HN 0.451 nan 8.370 nan 0.000 0.447 788 G N -0.458 108.258 108.800 -0.140 0.000 2.459 788 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 788 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 788 G C 1.651 176.425 174.900 -0.210 0.000 1.183 788 G CA 1.096 46.069 45.100 -0.212 0.000 0.776 788 G HN 0.360 nan 8.290 nan 0.000 0.552 789 S N -0.916 114.687 115.700 -0.162 0.000 2.507 789 S HA -0.063 4.405 4.470 -0.002 0.000 0.235 789 S C 1.829 176.386 174.600 -0.073 0.000 0.988 789 S CA 1.190 59.315 58.200 -0.126 0.000 0.944 789 S CB -0.410 62.745 63.200 -0.074 0.000 0.762 789 S HN 0.662 nan 8.310 nan 0.000 0.526 790 H N -0.250 118.715 119.070 -0.174 0.000 2.320 790 H HA 0.045 4.600 4.556 -0.002 0.000 0.309 790 H C 2.204 177.438 175.328 -0.157 0.000 1.057 790 H CA 1.138 57.123 56.048 -0.105 0.000 1.374 790 H CB -0.296 29.494 29.762 0.048 0.000 1.421 790 H HN 0.367 nan 8.280 nan 0.000 0.532 791 L N 1.623 122.696 121.223 -0.251 0.000 1.957 791 L HA -0.282 4.057 4.340 -0.002 0.000 0.228 791 L C 2.727 179.303 176.870 -0.489 0.000 1.086 791 L CA 1.973 56.518 54.840 -0.491 0.000 0.796 791 L CB -0.583 41.216 42.059 -0.433 0.000 0.900 791 L HN 0.226 nan 8.230 nan 0.000 0.439 792 R N -0.391 119.876 120.500 -0.388 0.000 2.159 792 R HA -0.274 4.065 4.340 -0.002 0.000 0.249 792 R C 2.317 178.451 176.300 -0.276 0.000 1.136 792 R CA 2.507 58.395 56.100 -0.353 0.000 0.951 792 R CB -0.605 29.515 30.300 -0.299 0.000 0.876 792 R HN 0.490 nan 8.270 nan 0.000 0.440 793 K N -0.498 119.783 120.400 -0.198 0.000 2.063 793 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 793 K C 2.181 178.733 176.600 -0.080 0.000 1.048 793 K CA 1.885 58.114 56.287 -0.098 0.000 0.928 793 K CB -0.154 32.315 32.500 -0.051 0.000 0.713 793 K HN 0.233 nan 8.250 nan 0.000 0.442 794 T N 0.972 115.389 114.554 -0.228 0.000 2.777 794 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 794 T C 2.024 176.669 174.700 -0.092 0.000 1.040 794 T CA 1.069 63.059 62.100 -0.184 0.000 1.141 794 T CB -0.146 68.517 68.868 -0.342 0.000 0.868 794 T HN -0.054 nan 8.240 nan 0.000 0.444 795 V N 1.411 121.112 119.914 -0.355 0.000 2.343 795 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 795 V C 2.653 178.580 176.094 -0.278 0.000 1.051 795 V CA 1.293 63.242 62.300 -0.584 0.000 1.036 795 V CB -0.654 30.604 31.823 -0.941 0.000 0.654 795 V HN 0.328 nan 8.190 nan 0.000 0.451 796 V N -1.064 118.772 119.914 -0.129 0.000 2.307 796 V HA -0.243 3.875 4.120 -0.002 0.000 0.245 796 V C 2.110 178.323 176.094 0.197 0.000 1.045 796 V CA 2.040 64.354 62.300 0.022 0.000 1.024 796 V CB -0.742 31.092 31.823 0.017 0.000 0.651 796 V HN 0.773 nan 8.190 nan 0.000 0.449 797 W N 1.100 122.420 121.300 0.033 0.000 2.425 797 W HA -0.068 4.591 4.660 -0.002 0.000 0.277 797 W C 2.060 178.711 176.519 0.221 0.000 1.231 797 W CA 1.588 58.997 57.345 0.106 0.000 1.248 797 W CB -0.037 29.473 29.460 0.084 0.000 1.117 797 W HN 0.297 nan 8.180 nan 0.000 0.568 798 A N -1.147 122.007 122.820 0.557 0.000 2.275 798 A HA -0.054 4.265 4.320 -0.002 0.000 0.212 798 A C 1.215 179.127 177.584 0.545 0.000 1.201 798 A CA 1.126 53.521 52.037 0.596 0.000 0.843 798 A CB -0.846 18.518 19.000 0.606 0.000 0.873 798 A HN 0.464 nan 8.150 nan 0.000 0.492 799 H N -1.006 118.262 119.070 0.330 0.000 2.885 799 H HA 0.272 4.827 4.556 -0.002 0.000 0.260 799 H C 1.424 176.817 175.328 0.108 0.000 0.985 799 H CA 1.167 57.371 56.048 0.260 0.000 1.210 799 H CB 0.451 30.352 29.762 0.232 0.000 1.466 799 H HN 0.507 nan 8.280 nan 0.000 0.493 800 E N 0.246 120.414 120.200 -0.054 0.000 2.357 800 E HA 0.056 4.405 4.350 -0.002 0.000 0.190 800 E C 1.500 177.945 176.600 -0.258 0.000 1.022 800 E CA -0.316 55.962 56.400 -0.204 0.000 1.068 800 E CB 0.280 29.876 29.700 -0.174 0.000 1.465 800 E HN 0.028 nan 8.360 nan 0.000 0.503 801 K N 0.717 120.882 120.400 -0.391 0.000 2.127 801 K HA -0.183 4.136 4.320 -0.002 0.000 0.212 801 K C 1.399 177.576 176.600 -0.705 0.000 1.050 801 K CA 1.714 57.640 56.287 -0.602 0.000 0.929 801 K CB -0.361 31.680 32.500 -0.766 0.000 0.715 801 K HN 0.324 nan 8.250 nan 0.000 0.457 802 Y N -0.663 119.625 120.300 -0.021 0.000 2.707 802 Y HA 0.322 4.871 4.550 -0.002 0.000 0.249 802 Y C 0.697 176.600 175.900 0.005 0.000 1.166 802 Y CA -0.423 57.690 58.100 0.022 0.000 1.184 802 Y CB 0.394 38.908 38.460 0.091 0.000 1.240 802 Y HN 0.157 nan 8.280 nan 0.000 0.547 803 G N 2.266 111.082 108.800 0.026 0.000 2.247 803 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.265 803 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.265 803 G C -0.141 174.796 174.900 0.063 0.000 0.861 803 G CA 0.320 45.403 45.100 -0.028 0.000 1.289 803 G HN 0.433 nan 8.290 nan 0.000 0.403 804 I N -0.398 120.264 120.570 0.154 0.000 2.525 804 I HA 0.369 4.538 4.170 -0.002 0.000 0.301 804 I C 1.044 177.251 176.117 0.149 0.000 0.992 804 I CA -0.778 60.550 61.300 0.047 0.000 1.162 804 I CB 1.776 39.720 38.000 -0.093 0.000 1.332 804 I HN 0.385 nan 8.210 nan 0.000 0.458 805 E N 1.594 121.792 120.200 -0.003 0.000 2.367 805 E HA 0.129 4.478 4.350 -0.002 0.000 0.204 805 E C -0.176 176.448 176.600 0.039 0.000 0.840 805 E CA 0.121 56.600 56.400 0.133 0.000 1.051 805 E CB 0.733 30.495 29.700 0.104 0.000 1.051 805 E HN 0.486 nan 8.360 nan 0.000 0.509 806 S N 0.928 116.503 115.700 -0.207 0.000 2.442 806 S HA 0.474 4.943 4.470 -0.002 0.000 0.297 806 S C -0.827 173.530 174.600 -0.406 0.000 1.131 806 S CA -0.482 57.588 58.200 -0.217 0.000 1.092 806 S CB 0.468 63.484 63.200 -0.307 0.000 0.998 806 S HN 0.035 nan 8.310 nan 0.000 0.478 807 F N 1.512 121.455 119.950 -0.013 0.000 2.507 807 F HA 0.643 5.169 4.527 -0.002 0.000 0.325 807 F C 0.274 176.140 175.800 0.111 0.000 1.116 807 F CA -0.779 57.244 58.000 0.038 0.000 0.930 807 F CB 1.558 40.558 39.000 -0.000 0.000 1.146 807 F HN 0.609 nan 8.300 nan 0.000 0.447 808 A N 4.894 127.899 122.820 0.307 0.000 2.303 808 A HA 0.870 5.189 4.320 -0.002 0.000 0.320 808 A C -1.198 176.570 177.584 0.307 0.000 1.192 808 A CA -0.584 51.680 52.037 0.378 0.000 0.821 808 A CB 0.565 19.741 19.000 0.294 0.000 1.188 808 A HN 0.794 nan 8.150 nan 0.000 0.492 809 L N 4.434 125.784 121.223 0.212 0.000 2.377 809 L HA 0.523 4.862 4.340 -0.002 0.000 0.270 809 L C -0.668 176.231 176.870 0.048 0.000 0.991 809 L CA -0.282 54.617 54.840 0.099 0.000 0.851 809 L CB 1.061 43.075 42.059 -0.074 0.000 1.218 809 L HN 0.755 nan 8.230 nan 0.000 0.420 810 I N -0.271 120.342 120.570 0.072 0.000 2.411 810 I HA 0.446 4.615 4.170 -0.002 0.000 0.284 810 I C 0.182 176.349 176.117 0.084 0.000 1.012 810 I CA -0.691 60.638 61.300 0.047 0.000 1.119 810 I CB 1.179 39.215 38.000 0.060 0.000 1.261 810 I HN 0.648 nan 8.210 nan 0.000 0.448 811 H N 4.126 123.165 119.070 -0.052 0.000 2.415 811 H HA -0.249 4.306 4.556 -0.002 0.000 0.323 811 H C 0.349 175.671 175.328 -0.011 0.000 1.035 811 H CA 1.665 57.687 56.048 -0.043 0.000 1.098 811 H CB -0.974 28.779 29.762 -0.015 0.000 1.575 811 H HN 1.007 nan 8.280 nan 0.000 0.387 812 D N -0.026 120.264 120.400 -0.182 0.000 2.699 812 D HA -0.183 4.456 4.640 -0.002 0.000 0.239 812 D C -1.005 175.345 176.300 0.083 0.000 1.136 812 D CA 1.415 55.366 54.000 -0.082 0.000 0.668 812 D CB -1.241 39.466 40.800 -0.155 0.000 1.060 812 D HN 0.753 nan 8.370 nan 0.000 0.429 813 S N 0.002 115.788 115.700 0.143 0.000 2.546 813 S HA 0.794 5.263 4.470 -0.002 0.000 0.272 813 S C -0.511 174.242 174.600 0.256 0.000 1.140 813 S CA -1.032 57.257 58.200 0.149 0.000 0.920 813 S CB 1.859 65.112 63.200 0.088 0.000 1.083 813 S HN 0.432 nan 8.310 nan 0.000 0.476 814 F N -0.759 119.207 119.950 0.027 0.000 2.599 814 F HA 1.030 5.556 4.527 -0.002 0.000 0.311 814 F C -0.076 175.783 175.800 0.098 0.000 1.076 814 F CA -0.691 57.345 58.000 0.060 0.000 0.937 814 F CB 1.331 40.362 39.000 0.052 0.000 1.282 814 F HN 0.979 nan 8.300 nan 0.000 0.460 815 G N 0.216 109.142 108.800 0.209 0.000 2.682 815 G HA2 0.644 4.603 3.960 -0.002 0.000 0.290 815 G HA3 0.644 4.603 3.960 -0.002 0.000 0.290 815 G C -1.708 173.224 174.900 0.053 0.000 1.425 815 G CA -0.707 44.453 45.100 0.099 0.000 0.807 815 G HN 0.858 nan 8.290 nan 0.000 0.482 816 T N -0.366 114.173 114.554 -0.024 0.000 2.633 816 T HA 0.588 4.936 4.350 -0.002 0.000 0.262 816 T C 0.435 175.065 174.700 -0.116 0.000 0.920 816 T CA -0.488 61.530 62.100 -0.137 0.000 1.062 816 T CB 0.790 69.544 68.868 -0.190 0.000 1.390 816 T HN 0.857 nan 8.240 nan 0.000 0.549 817 I N 0.055 120.540 120.570 -0.142 0.000 2.638 817 I HA 0.327 4.496 4.170 -0.002 0.000 0.286 817 I C -2.153 173.941 176.117 -0.039 0.000 1.088 817 I CA -2.120 59.116 61.300 -0.106 0.000 1.397 817 I CB 0.481 38.404 38.000 -0.129 0.000 1.414 817 I HN 0.281 nan 8.210 nan 0.000 0.566 818 P HA -0.278 nan 4.420 nan 0.000 0.216 818 P C 1.636 178.990 177.300 0.089 0.000 1.154 818 P CA 2.470 65.622 63.100 0.087 0.000 0.865 818 P CB 0.089 31.867 31.700 0.130 0.000 0.789 819 A N 0.112 122.963 122.820 0.052 0.000 1.881 819 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 819 A C 2.042 179.647 177.584 0.033 0.000 1.215 819 A CA 2.569 54.632 52.037 0.044 0.000 0.648 819 A CB -1.592 17.412 19.000 0.006 0.000 0.832 819 A HN 0.171 nan 8.150 nan 0.000 0.455 820 D N -0.662 119.734 120.400 -0.006 0.000 2.323 820 D HA 0.198 4.837 4.640 -0.002 0.000 0.209 820 D C 2.140 178.411 176.300 -0.049 0.000 0.973 820 D CA 0.876 54.861 54.000 -0.025 0.000 0.874 820 D CB -0.254 40.508 40.800 -0.063 0.000 0.930 820 D HN 0.454 nan 8.370 nan 0.000 0.521 821 A N 1.937 124.729 122.820 -0.048 0.000 1.909 821 A HA -0.309 4.010 4.320 -0.002 0.000 0.221 821 A C 2.408 179.768 177.584 -0.374 0.000 1.223 821 A CA 2.770 54.722 52.037 -0.141 0.000 0.658 821 A CB -0.925 18.003 19.000 -0.119 0.000 0.831 821 A HN 0.286 nan 8.150 nan 0.000 0.462 822 A N -0.473 122.146 122.820 -0.335 0.000 1.948 822 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 822 A C 1.851 179.286 177.584 -0.249 0.000 1.177 822 A CA 2.224 54.032 52.037 -0.380 0.000 0.636 822 A CB -0.763 18.231 19.000 -0.009 0.000 0.815 822 A HN 0.650 nan 8.150 nan 0.000 0.449 823 N N -0.327 118.290 118.700 -0.139 0.000 2.270 823 N HA 0.022 4.761 4.740 -0.002 0.000 0.181 823 N C 1.520 176.939 175.510 -0.151 0.000 1.016 823 N CA 0.701 53.641 53.050 -0.183 0.000 0.870 823 N CB -0.348 38.061 38.487 -0.131 0.000 0.979 823 N HN 0.476 nan 8.380 nan 0.000 0.431 824 L N -0.248 120.964 121.223 -0.017 0.000 1.978 824 L HA -0.252 4.087 4.340 -0.002 0.000 0.218 824 L C 1.602 178.492 176.870 0.033 0.000 1.075 824 L CA 1.433 56.306 54.840 0.055 0.000 0.767 824 L CB -0.427 41.651 42.059 0.031 0.000 0.890 824 L HN 0.096 nan 8.230 nan 0.000 0.434 825 F N 0.384 120.138 119.950 -0.328 0.000 2.045 825 F HA -0.352 4.174 4.527 -0.002 0.000 0.297 825 F C 2.559 178.234 175.800 -0.209 0.000 1.114 825 F CA 1.694 59.511 58.000 -0.304 0.000 1.207 825 F CB -0.988 37.800 39.000 -0.354 0.000 0.964 825 F HN 0.028 nan 8.300 nan 0.000 0.486 826 K N -0.090 120.306 120.400 -0.007 0.000 2.103 826 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 826 K C 2.319 178.850 176.600 -0.115 0.000 1.048 826 K CA 1.227 57.462 56.287 -0.087 0.000 0.930 826 K CB -0.588 31.795 32.500 -0.195 0.000 0.716 826 K HN 0.282 nan 8.250 nan 0.000 0.444 827 A N 1.254 123.984 122.820 -0.150 0.000 1.877 827 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 827 A C 2.431 179.934 177.584 -0.135 0.000 1.186 827 A CA 1.448 53.471 52.037 -0.023 0.000 0.620 827 A CB -0.725 18.369 19.000 0.156 0.000 0.822 827 A HN 0.050 nan 8.150 nan 0.000 0.443 828 V N 0.190 120.056 119.914 -0.080 0.000 2.214 828 V HA -0.337 3.782 4.120 -0.002 0.000 0.245 828 V C 2.590 178.631 176.094 -0.089 0.000 1.047 828 V CA 2.404 64.651 62.300 -0.087 0.000 0.998 828 V CB -1.002 30.752 31.823 -0.115 0.000 0.633 828 V HN 0.543 nan 8.190 nan 0.000 0.446 829 R N -0.106 120.347 120.500 -0.078 0.000 2.134 829 R HA -0.262 4.077 4.340 -0.002 0.000 0.248 829 R C 2.246 178.487 176.300 -0.097 0.000 1.143 829 R CA 2.268 58.333 56.100 -0.059 0.000 0.957 829 R CB -0.437 29.850 30.300 -0.021 0.000 0.867 829 R HN 0.676 nan 8.270 nan 0.000 0.441 830 E N -0.842 119.265 120.200 -0.155 0.000 2.208 830 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 830 E C 1.773 178.038 176.600 -0.558 0.000 0.988 830 E CA 1.295 57.550 56.400 -0.241 0.000 0.828 830 E CB 0.111 29.763 29.700 -0.080 0.000 0.763 830 E HN 0.350 nan 8.360 nan 0.000 0.478 831 T N 1.097 115.267 114.554 -0.641 0.000 2.770 831 T HA -0.086 4.263 4.350 -0.002 0.000 0.263 831 T C 1.859 176.394 174.700 -0.275 0.000 1.039 831 T CA 0.643 62.366 62.100 -0.629 0.000 1.142 831 T CB -0.015 68.595 68.868 -0.431 0.000 0.868 831 T HN 0.053 nan 8.240 nan 0.000 0.435 832 M N 1.124 120.667 119.600 -0.094 0.000 2.163 832 M HA -0.130 4.349 4.480 -0.002 0.000 0.258 832 M C 2.528 178.762 176.300 -0.110 0.000 1.071 832 M CA 1.454 56.714 55.300 -0.068 0.000 1.093 832 M CB -1.373 31.215 32.600 -0.020 0.000 1.285 832 M HN 0.124 nan 8.290 nan 0.000 0.420 833 V N 0.783 120.650 119.914 -0.078 0.000 2.250 833 V HA -0.339 3.780 4.120 -0.002 0.000 0.250 833 V C 2.045 178.089 176.094 -0.083 0.000 1.060 833 V CA 2.543 64.818 62.300 -0.043 0.000 1.030 833 V CB -0.981 30.823 31.823 -0.033 0.000 0.643 833 V HN 0.485 nan 8.190 nan 0.000 0.445 834 D N -0.899 119.407 120.400 -0.157 0.000 2.182 834 D HA -0.164 4.475 4.640 -0.002 0.000 0.201 834 D C 2.066 178.280 176.300 -0.142 0.000 0.986 834 D CA 1.782 55.713 54.000 -0.115 0.000 0.847 834 D CB -0.026 40.681 40.800 -0.154 0.000 0.942 834 D HN 0.519 nan 8.370 nan 0.000 0.467 835 T N -1.016 113.366 114.554 -0.287 0.000 2.698 835 T HA -0.145 4.204 4.350 -0.002 0.000 0.260 835 T C 1.202 175.643 174.700 -0.432 0.000 1.044 835 T CA 1.085 62.912 62.100 -0.454 0.000 1.149 835 T CB -0.535 67.825 68.868 -0.847 0.000 0.864 835 T HN 0.208 nan 8.240 nan 0.000 0.419 836 Y N 1.313 121.612 120.300 -0.000 0.000 2.578 836 Y HA 0.233 4.782 4.550 -0.002 0.000 0.297 836 Y C 2.265 178.167 175.900 0.003 0.000 1.176 836 Y CA -0.452 57.650 58.100 0.004 0.000 1.315 836 Y CB -0.367 38.091 38.460 -0.002 0.000 1.031 836 Y HN 0.378 nan 8.280 nan 0.000 0.524 837 E N -0.634 119.607 120.200 0.068 0.000 2.162 837 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 837 E C 1.688 178.310 176.600 0.038 0.000 0.953 837 E CA 0.624 57.057 56.400 0.055 0.000 0.849 837 E CB 0.141 29.865 29.700 0.039 0.000 0.810 837 E HN 0.203 nan 8.360 nan 0.000 0.470 838 S N 0.301 116.010 115.700 0.016 0.000 2.547 838 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 838 S C 0.385 174.996 174.600 0.019 0.000 0.980 838 S CA 0.655 58.865 58.200 0.017 0.000 0.941 838 S CB -0.122 63.083 63.200 0.008 0.000 0.763 838 S HN 0.419 nan 8.310 nan 0.000 0.532 839 S N -0.243 115.475 115.700 0.031 0.000 2.701 839 S HA 0.214 4.683 4.470 -0.002 0.000 0.267 839 S C -2.428 172.212 174.600 0.066 0.000 1.034 839 S CA -1.011 57.210 58.200 0.035 0.000 0.867 839 S CB 0.793 64.003 63.200 0.018 0.000 1.123 839 S HN -0.034 nan 8.310 nan 0.000 0.470 840 D N 1.773 122.205 120.400 0.053 0.000 2.485 840 D HA 0.378 5.017 4.640 -0.002 0.000 0.221 840 D C 1.692 178.043 176.300 0.085 0.000 1.112 840 D CA -0.116 53.923 54.000 0.066 0.000 0.911 840 D CB 1.015 41.827 40.800 0.019 0.000 1.019 840 D HN 0.788 nan 8.370 nan 0.000 0.516 841 V N 2.596 122.613 119.914 0.172 0.000 2.392 841 V HA -0.197 3.922 4.120 -0.002 0.000 0.249 841 V C 2.131 178.402 176.094 0.295 0.000 1.059 841 V CA 0.951 63.383 62.300 0.220 0.000 1.051 841 V CB -0.789 31.273 31.823 0.398 0.000 0.658 841 V HN 0.414 nan 8.190 nan 0.000 0.455 842 L N 1.193 122.526 121.223 0.184 0.000 2.141 842 L HA 0.177 4.515 4.340 -0.002 0.000 0.209 842 L C 2.635 179.490 176.870 -0.027 0.000 1.094 842 L CA 1.990 56.849 54.840 0.032 0.000 0.763 842 L CB -1.001 40.913 42.059 -0.242 0.000 0.908 842 L HN 0.347 nan 8.230 nan 0.000 0.437 843 A N -1.023 121.791 122.820 -0.011 0.000 1.898 843 A HA -0.240 4.079 4.320 -0.002 0.000 0.216 843 A C 2.156 179.805 177.584 0.109 0.000 1.181 843 A CA 1.737 53.780 52.037 0.011 0.000 0.620 843 A CB -0.792 18.194 19.000 -0.024 0.000 0.819 843 A HN 0.521 nan 8.150 nan 0.000 0.442 844 D N -0.797 119.631 120.400 0.048 0.000 2.097 844 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 844 D C 1.643 177.909 176.300 -0.057 0.000 0.989 844 D CA 1.241 55.221 54.000 -0.032 0.000 0.827 844 D CB -0.298 40.407 40.800 -0.159 0.000 0.966 844 D HN 0.366 nan 8.370 nan 0.000 0.456 845 F N -0.001 119.945 119.950 -0.006 0.000 2.250 845 F HA -0.141 4.385 4.527 -0.002 0.000 0.301 845 F C 2.215 177.966 175.800 -0.081 0.000 1.077 845 F CA 0.761 58.661 58.000 -0.166 0.000 1.348 845 F CB -0.788 38.112 39.000 -0.167 0.000 1.040 845 F HN 0.063 nan 8.300 nan 0.000 0.509 846 Y N 1.530 121.969 120.300 0.231 0.000 2.036 846 Y HA -0.319 4.229 4.550 -0.002 0.000 0.273 846 Y C 2.174 178.222 175.900 0.246 0.000 1.135 846 Y CA 2.167 60.507 58.100 0.400 0.000 1.106 846 Y CB -0.863 37.765 38.460 0.279 0.000 0.976 846 Y HN 0.017 nan 8.280 nan 0.000 0.483 847 D N -0.025 120.568 120.400 0.321 0.000 2.157 847 D HA -0.275 4.364 4.640 -0.002 0.000 0.191 847 D C 2.138 178.479 176.300 0.068 0.000 1.004 847 D CA 2.013 56.113 54.000 0.166 0.000 0.854 847 D CB -0.475 40.420 40.800 0.159 0.000 0.936 847 D HN 0.521 nan 8.370 nan 0.000 0.446 848 Q N -1.167 118.650 119.800 0.028 0.000 2.112 848 Q HA -0.176 4.163 4.340 -0.002 0.000 0.206 848 Q C 1.789 177.879 176.000 0.149 0.000 0.987 848 Q CA 1.108 56.926 55.803 0.026 0.000 0.858 848 Q CB -0.078 28.598 28.738 -0.103 0.000 0.905 848 Q HN 0.315 nan 8.270 nan 0.000 0.420 849 F N -0.418 119.588 119.950 0.093 0.000 2.179 849 F HA 0.039 4.565 4.527 -0.002 0.000 0.292 849 F C 2.372 178.106 175.800 -0.110 0.000 1.089 849 F CA 0.600 58.590 58.000 -0.017 0.000 1.295 849 F CB -1.276 37.682 39.000 -0.069 0.000 1.041 849 F HN 0.020 nan 8.300 nan 0.000 0.487 850 A N 0.072 122.894 122.820 0.002 0.000 1.958 850 A HA -0.283 4.036 4.320 -0.002 0.000 0.221 850 A C 1.819 179.394 177.584 -0.015 0.000 1.178 850 A CA 2.360 54.330 52.037 -0.112 0.000 0.642 850 A CB -1.144 17.717 19.000 -0.231 0.000 0.816 850 A HN 0.328 nan 8.150 nan 0.000 0.453 851 D N -0.713 119.709 120.400 0.037 0.000 2.351 851 D HA -0.063 4.576 4.640 -0.002 0.000 0.216 851 D C 1.525 177.853 176.300 0.046 0.000 0.968 851 D CA 0.933 54.965 54.000 0.053 0.000 0.899 851 D CB -0.050 40.803 40.800 0.088 0.000 0.907 851 D HN 0.672 nan 8.370 nan 0.000 0.514 852 Q N -0.488 119.330 119.800 0.031 0.000 2.189 852 Q HA 0.262 4.601 4.340 -0.002 0.000 0.221 852 Q C 0.155 176.139 176.000 -0.027 0.000 0.848 852 Q CA -0.110 55.687 55.803 -0.011 0.000 1.007 852 Q CB 1.010 29.703 28.738 -0.075 0.000 1.116 852 Q HN 0.257 nan 8.270 nan 0.000 0.481 853 L N -1.201 120.013 121.223 -0.015 0.000 2.693 853 L HA 0.468 4.807 4.340 -0.002 0.000 0.253 853 L C -0.095 176.799 176.870 0.040 0.000 1.155 853 L CA -1.219 53.618 54.840 -0.004 0.000 1.026 853 L CB 0.449 42.492 42.059 -0.026 0.000 1.817 853 L HN 0.054 nan 8.230 nan 0.000 0.556 854 H N -0.485 118.563 119.070 -0.036 0.000 2.517 854 H HA 0.129 4.684 4.556 -0.002 0.000 0.317 854 H C 0.396 175.716 175.328 -0.014 0.000 1.080 854 H CA -0.149 55.885 56.048 -0.023 0.000 1.301 854 H CB 1.214 30.960 29.762 -0.027 0.000 1.425 854 H HN 0.536 nan 8.280 nan 0.000 0.471 855 E N 2.185 122.166 120.200 -0.365 0.000 2.786 855 E HA -0.388 3.961 4.350 -0.002 0.000 0.237 855 E C 1.073 177.637 176.600 -0.060 0.000 0.950 855 E CA 2.963 59.248 56.400 -0.193 0.000 1.380 855 E CB -0.725 28.846 29.700 -0.216 0.000 1.351 855 E HN 0.511 nan 8.360 nan 0.000 0.484 856 S N -2.768 112.925 115.700 -0.012 0.000 2.692 856 S HA 0.106 4.575 4.470 -0.002 0.000 0.269 856 S C 1.374 176.000 174.600 0.043 0.000 1.080 856 S CA 0.693 58.904 58.200 0.018 0.000 1.058 856 S CB -0.282 62.928 63.200 0.017 0.000 0.982 856 S HN 0.402 nan 8.310 nan 0.000 0.534 857 Q N 0.636 120.486 119.800 0.083 0.000 2.084 857 Q HA -0.245 4.094 4.340 -0.002 0.000 0.215 857 Q C 1.580 177.611 176.000 0.051 0.000 1.020 857 Q CA 2.070 57.927 55.803 0.090 0.000 0.887 857 Q CB -0.380 28.458 28.738 0.165 0.000 0.975 857 Q HN 0.503 nan 8.270 nan 0.000 0.413 858 L N 1.395 122.659 121.223 0.068 0.000 2.554 858 L HA 0.017 4.356 4.340 -0.002 0.000 0.226 858 L C -0.120 176.747 176.870 -0.005 0.000 1.137 858 L CA 0.971 55.822 54.840 0.019 0.000 0.863 858 L CB -0.076 42.002 42.059 0.032 0.000 0.985 858 L HN 0.085 nan 8.230 nan 0.000 0.451 859 D N 0.876 121.282 120.400 0.010 0.000 2.745 859 D HA 0.012 4.651 4.640 -0.002 0.000 0.229 859 D C 0.410 176.720 176.300 0.018 0.000 1.088 859 D CA 0.448 54.454 54.000 0.009 0.000 1.054 859 D CB -0.230 40.587 40.800 0.027 0.000 1.132 859 D HN 0.309 nan 8.370 nan 0.000 0.464 860 K N 0.606 121.002 120.400 -0.006 0.000 2.861 860 K HA 0.194 4.513 4.320 -0.002 0.000 0.210 860 K C 0.214 176.804 176.600 -0.017 0.000 1.112 860 K CA -0.635 55.649 56.287 -0.005 0.000 1.076 860 K CB 0.648 33.133 32.500 -0.025 0.000 0.853 860 K HN 0.050 nan 8.250 nan 0.000 0.463 861 M N 3.097 122.703 119.600 0.009 0.000 2.249 861 M HA 0.095 4.574 4.480 -0.002 0.000 0.340 861 M C -1.842 174.515 176.300 0.095 0.000 1.166 861 M CA -1.488 53.818 55.300 0.009 0.000 1.115 861 M CB -0.493 32.134 32.600 0.045 0.000 1.606 861 M HN 0.112 nan 8.290 nan 0.000 0.448 862 P HA 0.233 nan 4.420 nan 0.000 0.271 862 P C -0.913 176.576 177.300 0.315 0.000 1.216 862 P CA -0.347 62.786 63.100 0.054 0.000 0.776 862 P CB 0.394 31.983 31.700 -0.185 0.000 0.881 863 A N 4.218 127.182 122.820 0.240 0.000 2.462 863 A HA 0.230 4.549 4.320 -0.002 0.000 0.243 863 A C 0.689 178.459 177.584 0.310 0.000 1.076 863 A CA -0.468 51.701 52.037 0.219 0.000 0.773 863 A CB -0.403 18.657 19.000 0.100 0.000 1.010 863 A HN 0.588 nan 8.150 nan 0.000 0.493 864 L N 4.084 125.396 121.223 0.147 0.000 2.490 864 L HA 0.180 4.519 4.340 -0.002 0.000 0.274 864 L C -1.386 175.432 176.870 -0.086 0.000 1.201 864 L CA -1.238 53.539 54.840 -0.104 0.000 0.869 864 L CB -0.025 41.880 42.059 -0.256 0.000 1.123 864 L HN 0.594 nan 8.230 nan 0.000 0.484 865 P HA 0.053 nan 4.420 nan 0.000 0.268 865 P C -0.726 176.518 177.300 -0.093 0.000 1.208 865 P CA -0.448 62.605 63.100 -0.080 0.000 0.777 865 P CB 0.684 32.320 31.700 -0.107 0.000 0.875 866 A N 2.989 125.773 122.820 -0.061 0.000 2.388 866 A HA 0.201 4.520 4.320 -0.002 0.000 0.257 866 A C 0.493 178.039 177.584 -0.064 0.000 1.095 866 A CA -0.326 51.677 52.037 -0.058 0.000 0.791 866 A CB -0.156 18.820 19.000 -0.039 0.000 1.029 866 A HN 0.468 nan 8.150 nan 0.000 0.489 867 K N 0.941 121.304 120.400 -0.063 0.000 2.219 867 K HA 0.426 4.745 4.320 -0.002 0.000 0.258 867 K C 0.886 177.458 176.600 -0.047 0.000 1.008 867 K CA 0.425 56.677 56.287 -0.059 0.000 0.928 867 K CB 0.873 33.342 32.500 -0.052 0.000 0.983 867 K HN 0.806 nan 8.250 nan 0.000 0.484 868 G N 0.486 109.259 108.800 -0.045 0.000 2.857 868 G HA2 0.199 4.158 3.960 -0.002 0.000 0.217 868 G HA3 0.199 4.158 3.960 -0.002 0.000 0.217 868 G C -1.051 173.830 174.900 -0.031 0.000 1.357 868 G CA -0.754 44.323 45.100 -0.038 0.000 1.033 868 G HN 0.741 nan 8.290 nan 0.000 0.571 869 N N -0.753 117.930 118.700 -0.028 0.000 2.479 869 N HA 0.505 5.244 4.740 -0.002 0.000 0.261 869 N C -1.284 174.212 175.510 -0.023 0.000 0.979 869 N CA -0.588 52.448 53.050 -0.022 0.000 0.930 869 N CB 2.148 40.624 38.487 -0.019 0.000 1.172 869 N HN 0.387 nan 8.380 nan 0.000 0.499 870 L N 1.826 123.037 121.223 -0.020 0.000 2.341 870 L HA 0.540 4.879 4.340 -0.002 0.000 0.278 870 L C -0.725 176.139 176.870 -0.011 0.000 1.005 870 L CA -0.561 54.267 54.840 -0.019 0.000 0.818 870 L CB 1.170 43.215 42.059 -0.023 0.000 1.259 870 L HN 0.513 nan 8.230 nan 0.000 0.418 871 N N 3.667 122.361 118.700 -0.010 0.000 2.225 871 N HA -0.092 4.647 4.740 -0.002 0.000 0.257 871 N C -0.117 175.395 175.510 0.002 0.000 1.252 871 N CA -0.107 52.941 53.050 -0.003 0.000 0.833 871 N CB 0.238 38.723 38.487 -0.003 0.000 1.068 871 N HN 0.650 nan 8.380 nan 0.000 0.468 872 L N 3.219 124.446 121.223 0.007 0.000 3.009 872 L HA -0.228 4.111 4.340 -0.002 0.000 0.302 872 L C 1.692 178.572 176.870 0.017 0.000 1.060 872 L CA 0.542 55.390 54.840 0.013 0.000 0.941 872 L CB 0.080 42.148 42.059 0.015 0.000 1.406 872 L HN 0.412 nan 8.230 nan 0.000 0.473 873 R N 2.693 123.206 120.500 0.020 0.000 2.279 873 R HA -0.280 4.059 4.340 -0.002 0.000 0.264 873 R C 1.171 177.485 176.300 0.024 0.000 1.138 873 R CA 2.277 58.392 56.100 0.026 0.000 0.981 873 R CB -0.767 29.557 30.300 0.039 0.000 0.909 873 R HN 0.771 nan 8.270 nan 0.000 0.462 874 D N -0.042 120.375 120.400 0.028 0.000 2.403 874 D HA -0.129 4.510 4.640 -0.002 0.000 0.227 874 D C 1.641 177.958 176.300 0.028 0.000 0.995 874 D CA 0.488 54.507 54.000 0.032 0.000 0.928 874 D CB -0.164 40.658 40.800 0.037 0.000 0.887 874 D HN 0.222 nan 8.370 nan 0.000 0.529 875 I N 0.486 121.068 120.570 0.020 0.000 3.059 875 I HA -0.096 4.072 4.170 -0.002 0.000 0.270 875 I C 1.895 178.020 176.117 0.014 0.000 1.238 875 I CA 0.340 61.650 61.300 0.016 0.000 1.478 875 I CB 0.106 38.112 38.000 0.009 0.000 1.097 875 I HN -0.141 nan 8.210 nan 0.000 0.455 876 L N 0.793 122.023 121.223 0.012 0.000 2.131 876 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 876 L C 1.287 178.164 176.870 0.011 0.000 1.092 876 L CA 1.101 55.943 54.840 0.004 0.000 0.759 876 L CB -0.487 41.572 42.059 0.001 0.000 0.903 876 L HN 0.357 nan 8.230 nan 0.000 0.435 877 E N -2.114 118.099 120.200 0.023 0.000 2.248 877 E HA 0.170 4.519 4.350 -0.002 0.000 0.272 877 E C 0.756 177.382 176.600 0.044 0.000 1.008 877 E CA 0.008 56.429 56.400 0.035 0.000 0.856 877 E CB 1.152 30.877 29.700 0.043 0.000 1.120 877 E HN -0.079 nan 8.360 nan 0.000 0.397 878 S N 1.327 117.061 115.700 0.055 0.000 2.462 878 S HA -0.146 4.323 4.470 -0.002 0.000 0.243 878 S C -0.092 174.538 174.600 0.050 0.000 1.003 878 S CA 1.387 59.621 58.200 0.057 0.000 0.970 878 S CB -0.570 62.672 63.200 0.070 0.000 0.762 878 S HN 0.652 nan 8.310 nan 0.000 0.510 879 D N 0.000 120.432 120.400 0.053 0.000 6.856 879 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 879 D CA 0.000 54.031 54.000 0.052 0.000 0.868 879 D CB 0.000 40.825 40.800 0.042 0.000 0.688 879 D HN 0.000 nan 8.370 nan 0.000 0.683