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 3nrr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSYEGCGDLT IFVAVALNKV IGHKNQIPWP HITHDFRFLR NGTTYIPPEV DATA SEQUENCE LSKNPDIQNV VIFGRKTYES IPKASLPLKN RINVILSRTV KEVPGCLVYE DATA SEQUENCE DLSTAIRDLR ANVPHNKIFI LGGSFLYKEV LDNGLCDKIY LTRLNKEYPG DATA SEQUENCE DTYFPDIPDT FEITAISPTF STDFVSYDFV IYERKDXXXX XXDPPFDQLL DATA SEQUENCE MTGTDISVPK PKYVACPGVR IRNHEEFQYL DILADVLSHG VLKPNRTGTD DATA SEQUENCE AYSKFGYQMR FDLSRSFPLL TTKKVALRSI IEELLWFIKG STNGNDLLAK DATA SEQUENCE NVRIWELNGR RDFLDKNGFT DREEHDLGPI YGFQWRHFGA EYLDMHADYT DATA SEQUENCE GKGIDQLAEI INRIKTNPND RRLIVCSWNV SDLKKMALPP CHCFFQFYVS DATA SEQUENCE DNKLSCMMHQ RSCDLGLGVP FNIASYSILT AMVAQVCGLG LGEFVHNLAD DATA SEQUENCE AHIYVDHVDA VTTQIARIPH PFPRLRLNPD IRNIEDFTID DIVVEDYVSH DATA SEQUENCE PPIPMAMSA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.496 175.510 -0.024 0.000 1.280 3 N CA 0.000 53.059 53.050 0.016 0.000 0.885 3 N CB 0.000 38.519 38.487 0.054 0.000 1.341 4 S N 1.369 117.020 115.700 -0.081 0.000 2.370 4 S HA -0.121 4.350 4.470 0.003 0.000 0.226 4 S C 0.840 175.245 174.600 -0.325 0.000 1.033 4 S CA 1.349 59.398 58.200 -0.252 0.000 1.011 4 S CB -0.312 62.638 63.200 -0.418 0.000 0.852 4 S HN 0.583 nan 8.310 nan 0.000 0.457 5 Y N 1.772 122.075 120.300 0.005 0.000 2.645 5 Y HA 0.383 4.934 4.550 0.003 0.000 0.307 5 Y C 0.990 176.893 175.900 0.004 0.000 1.151 5 Y CA -0.527 57.576 58.100 0.005 0.000 1.291 5 Y CB -1.114 37.355 38.460 0.014 0.000 1.135 5 Y HN 0.228 nan 8.280 nan 0.000 0.523 6 E N 0.530 120.782 120.200 0.088 0.000 2.417 6 E HA 0.376 4.728 4.350 0.003 0.000 0.261 6 E C 1.435 178.066 176.600 0.051 0.000 1.000 6 E CA 0.389 56.825 56.400 0.059 0.000 0.919 6 E CB -0.434 29.281 29.700 0.025 0.000 0.955 6 E HN 0.775 nan 8.360 nan 0.000 0.455 7 G N 0.846 109.677 108.800 0.052 0.000 2.179 7 G HA2 -0.304 3.657 3.960 0.003 0.000 0.260 7 G HA3 -0.304 3.657 3.960 0.003 0.000 0.260 7 G C 0.941 175.870 174.900 0.048 0.000 0.977 7 G CA 0.579 45.703 45.100 0.040 0.000 0.641 7 G HN 1.279 nan 8.290 nan 0.000 0.533 8 C N 1.405 120.752 119.300 0.078 0.000 2.668 8 C HA 0.659 5.121 4.460 0.003 0.000 0.301 8 C C 1.813 176.846 174.990 0.073 0.000 1.351 8 C CA -0.392 58.677 59.018 0.086 0.000 1.757 8 C CB -0.808 27.030 27.740 0.163 0.000 2.179 8 C HN 0.867 nan 8.230 nan 0.000 0.586 9 G N -0.273 108.562 108.800 0.058 0.000 2.537 9 G HA2 0.459 4.421 3.960 0.003 0.000 0.297 9 G HA3 0.459 4.421 3.960 0.003 0.000 0.297 9 G C -0.172 174.758 174.900 0.050 0.000 1.310 9 G CA 0.110 45.239 45.100 0.048 0.000 1.027 9 G HN 0.330 nan 8.290 nan 0.000 0.505 10 D N -1.807 118.627 120.400 0.058 0.000 2.699 10 D HA -0.164 4.477 4.640 0.003 0.000 0.239 10 D C -0.015 176.323 176.300 0.064 0.000 1.136 10 D CA 0.445 54.484 54.000 0.065 0.000 0.668 10 D CB -1.468 39.360 40.800 0.047 0.000 1.060 10 D HN 0.312 nan 8.370 nan 0.000 0.429 11 L N 0.136 121.411 121.223 0.088 0.000 2.334 11 L HA 0.493 4.834 4.340 0.003 0.000 0.277 11 L C 0.927 177.898 176.870 0.168 0.000 1.075 11 L CA -0.499 54.399 54.840 0.097 0.000 0.804 11 L CB 1.717 43.839 42.059 0.106 0.000 1.174 11 L HN -0.020 nan 8.230 nan 0.000 0.438 12 T N 3.547 118.218 114.554 0.195 0.000 2.779 12 T HA 0.533 4.885 4.350 0.003 0.000 0.280 12 T C -0.053 174.970 174.700 0.539 0.000 0.987 12 T CA -0.318 62.004 62.100 0.371 0.000 0.966 12 T CB 1.104 70.241 68.868 0.448 0.000 0.933 12 T HN 0.258 nan 8.240 nan 0.000 0.442 13 I N 3.364 124.216 120.570 0.470 0.000 2.365 13 I HA 0.395 4.567 4.170 0.003 0.000 0.291 13 I C -0.648 175.748 176.117 0.465 0.000 1.004 13 I CA -0.502 61.100 61.300 0.504 0.000 1.311 13 I CB 0.758 38.977 38.000 0.364 0.000 1.401 13 I HN 0.482 nan 8.210 nan 0.000 0.491 14 F N 5.776 125.967 119.950 0.400 0.000 2.469 14 F HA 0.724 5.252 4.527 0.003 0.000 0.332 14 F C 0.005 175.954 175.800 0.247 0.000 1.103 14 F CA -0.588 57.591 58.000 0.298 0.000 0.979 14 F CB 1.837 40.954 39.000 0.195 0.000 1.137 14 F HN 0.074 nan 8.300 nan 0.000 0.463 15 V N 1.734 121.784 119.914 0.227 0.000 3.225 15 V HA 0.852 4.974 4.120 0.003 0.000 0.293 15 V C -1.836 174.265 176.094 0.012 0.000 1.405 15 V CA -0.711 61.616 62.300 0.044 0.000 1.038 15 V CB 2.133 33.635 31.823 -0.535 0.000 1.123 15 V HN 0.959 nan 8.190 nan 0.000 0.447 16 A N 4.022 126.890 122.820 0.080 0.000 2.330 16 A HA 0.907 5.229 4.320 0.003 0.000 0.313 16 A C -1.408 176.251 177.584 0.125 0.000 1.124 16 A CA -0.500 51.591 52.037 0.090 0.000 0.774 16 A CB 1.764 20.909 19.000 0.242 0.000 1.198 16 A HN 1.251 nan 8.150 nan 0.000 0.465 17 V N 1.795 121.674 119.914 -0.059 0.000 2.577 17 V HA 0.682 4.804 4.120 0.003 0.000 0.303 17 V C 0.628 176.667 176.094 -0.093 0.000 1.042 17 V CA -0.431 61.868 62.300 -0.002 0.000 0.872 17 V CB 1.388 33.157 31.823 -0.089 0.000 0.998 17 V HN 1.291 nan 8.190 nan 0.000 0.423 18 A N 2.930 125.766 122.820 0.027 0.000 2.296 18 A HA 0.566 4.887 4.320 0.003 0.000 0.264 18 A C 1.033 178.650 177.584 0.054 0.000 1.097 18 A CA -0.242 51.805 52.037 0.018 0.000 0.811 18 A CB 0.234 19.405 19.000 0.284 0.000 1.072 18 A HN 0.925 nan 8.150 nan 0.000 0.495 19 L N 0.551 121.798 121.223 0.039 0.000 2.127 19 L HA -0.160 4.181 4.340 0.003 0.000 0.211 19 L C 1.742 178.645 176.870 0.055 0.000 1.089 19 L CA 2.470 57.322 54.840 0.021 0.000 0.757 19 L CB -0.667 41.380 42.059 -0.019 0.000 0.899 19 L HN 0.868 nan 8.230 nan 0.000 0.434 20 N N -0.870 117.885 118.700 0.091 0.000 2.314 20 N HA -0.066 4.676 4.740 0.003 0.000 0.200 20 N C 0.362 176.004 175.510 0.219 0.000 1.135 20 N CA 0.340 53.470 53.050 0.134 0.000 0.835 20 N CB -0.135 38.429 38.487 0.128 0.000 0.989 20 N HN 0.412 nan 8.380 nan 0.000 0.478 21 K N -1.905 118.611 120.400 0.193 0.000 3.512 21 K HA -0.121 4.200 4.320 0.003 0.000 0.309 21 K C -0.681 176.038 176.600 0.199 0.000 1.350 21 K CA 0.587 57.027 56.287 0.256 0.000 0.960 21 K CB -2.026 30.669 32.500 0.326 0.000 1.290 21 K HN 0.074 nan 8.250 nan 0.000 0.454 22 V N 2.319 122.251 119.914 0.030 0.000 2.637 22 V HA 0.063 4.185 4.120 0.003 0.000 0.296 22 V C 1.665 177.834 176.094 0.124 0.000 1.046 22 V CA 0.858 63.052 62.300 -0.177 0.000 1.066 22 V CB 0.866 32.579 31.823 -0.184 0.000 0.968 22 V HN 0.367 nan 8.190 nan 0.000 0.483 23 I N 1.851 122.455 120.570 0.056 0.000 4.456 23 I HA 0.631 4.803 4.170 0.003 0.000 0.329 23 I C 0.722 176.780 176.117 -0.097 0.000 1.313 23 I CA 0.186 61.552 61.300 0.110 0.000 1.205 23 I CB 0.802 38.944 38.000 0.236 0.000 1.179 23 I HN 0.600 nan 8.210 nan 0.000 0.419 24 G N 0.313 109.060 108.800 -0.089 0.000 2.696 24 G HA2 0.588 4.549 3.960 0.003 0.000 0.295 24 G HA3 0.588 4.549 3.960 0.003 0.000 0.295 24 G C -2.274 172.622 174.900 -0.006 0.000 1.398 24 G CA -0.405 44.644 45.100 -0.085 0.000 0.920 24 G HN 0.327 nan 8.290 nan 0.000 0.492 25 H N 0.183 119.174 119.070 -0.131 0.000 3.083 25 H HA 0.388 4.945 4.556 0.003 0.000 0.339 25 H C 0.115 175.405 175.328 -0.063 0.000 1.020 25 H CA -0.752 55.247 56.048 -0.082 0.000 1.360 25 H CB 0.999 30.707 29.762 -0.090 0.000 1.811 25 H HN 0.626 nan 8.280 nan 0.000 0.493 26 K N 3.648 123.853 120.400 -0.324 0.000 3.148 26 K HA -0.313 4.008 4.320 0.003 0.000 0.267 26 K C 0.150 176.667 176.600 -0.138 0.000 0.996 26 K CA 0.780 56.906 56.287 -0.269 0.000 0.737 26 K CB -1.232 31.025 32.500 -0.405 0.000 1.308 26 K HN 0.881 nan 8.250 nan 0.000 0.470 27 N N 0.161 118.815 118.700 -0.076 0.000 2.708 27 N HA -0.218 4.524 4.740 0.003 0.000 0.249 27 N C -0.957 174.508 175.510 -0.074 0.000 1.097 27 N CA 2.026 55.046 53.050 -0.050 0.000 0.710 27 N CB -0.290 38.176 38.487 -0.035 0.000 1.032 27 N HN 0.655 nan 8.380 nan 0.000 0.551 28 Q N -0.782 118.960 119.800 -0.096 0.000 2.544 28 Q HA 0.570 4.912 4.340 0.003 0.000 0.291 28 Q C -0.099 175.787 176.000 -0.190 0.000 1.068 28 Q CA -0.985 54.745 55.803 -0.120 0.000 0.785 28 Q CB 1.361 30.034 28.738 -0.109 0.000 1.481 28 Q HN 0.206 nan 8.270 nan 0.000 0.430 29 I N 2.645 123.052 120.570 -0.272 0.000 2.618 29 I HA -0.004 4.168 4.170 0.003 0.000 0.284 29 I C -1.570 174.152 176.117 -0.658 0.000 1.146 29 I CA -1.159 59.792 61.300 -0.580 0.000 1.425 29 I CB 0.479 38.111 38.000 -0.613 0.000 1.383 29 I HN 0.495 nan 8.210 nan 0.000 0.562 30 P HA -0.025 nan 4.420 nan 0.000 0.231 30 P C -0.872 176.160 177.300 -0.446 0.000 1.168 30 P CA 0.628 63.444 63.100 -0.474 0.000 0.779 30 P CB 0.060 31.569 31.700 -0.317 0.000 0.844 31 W N -1.141 119.852 121.300 -0.513 0.000 2.655 31 W HA 0.695 5.357 4.660 0.003 0.000 0.358 31 W C -2.770 173.503 176.519 -0.411 0.000 1.100 31 W CA -3.173 53.722 57.345 -0.750 0.000 1.195 31 W CB -1.337 27.473 29.460 -1.084 0.000 1.403 31 W HN -0.370 nan 8.180 nan 0.000 0.589 32 P HA -0.099 nan 4.420 nan 0.000 0.267 32 P C -0.048 177.278 177.300 0.043 0.000 1.200 32 P CA 0.191 63.089 63.100 -0.337 0.000 0.772 32 P CB 0.251 31.308 31.700 -1.071 0.000 0.855 33 H N 3.285 122.364 119.070 0.015 0.000 3.125 33 H HA -0.004 4.553 4.556 0.003 0.000 0.310 33 H C -0.259 175.178 175.328 0.182 0.000 0.980 33 H CA 0.810 56.916 56.048 0.095 0.000 1.422 33 H CB 0.088 29.932 29.762 0.136 0.000 1.432 33 H HN 0.274 nan 8.280 nan 0.000 0.577 34 I N 6.197 126.714 120.570 -0.088 0.000 2.412 34 I HA -0.046 4.126 4.170 0.003 0.000 0.279 34 I C 1.859 177.863 176.117 -0.189 0.000 1.063 34 I CA -0.338 60.913 61.300 -0.083 0.000 1.193 34 I CB 1.156 38.948 38.000 -0.347 0.000 1.370 34 I HN 0.652 nan 8.210 nan 0.000 0.479 35 T N 0.349 115.014 114.554 0.185 0.000 2.737 35 T HA -0.299 4.053 4.350 0.003 0.000 0.269 35 T C 1.771 176.617 174.700 0.243 0.000 1.040 35 T CA 1.634 63.925 62.100 0.319 0.000 1.142 35 T CB -0.481 68.623 68.868 0.393 0.000 0.861 35 T HN 0.661 nan 8.240 nan 0.000 0.456 36 H N 0.842 119.963 119.070 0.085 0.000 2.353 36 H HA -0.152 4.406 4.556 0.003 0.000 0.298 36 H C 2.233 177.657 175.328 0.159 0.000 1.103 36 H CA 1.682 57.797 56.048 0.111 0.000 1.293 36 H CB -0.245 29.592 29.762 0.124 0.000 1.372 36 H HN 0.456 nan 8.280 nan 0.000 0.501 37 D N -0.303 120.100 120.400 0.005 0.000 2.144 37 D HA -0.133 4.508 4.640 0.003 0.000 0.200 37 D C 1.938 178.295 176.300 0.095 0.000 0.978 37 D CA 0.792 54.782 54.000 -0.016 0.000 0.833 37 D CB -0.255 40.398 40.800 -0.245 0.000 0.961 37 D HN 0.242 nan 8.370 nan 0.000 0.470 38 F N 0.744 120.717 119.950 0.038 0.000 2.186 38 F HA 0.084 4.613 4.527 0.003 0.000 0.299 38 F C 2.555 178.367 175.800 0.021 0.000 1.090 38 F CA 0.667 58.671 58.000 0.007 0.000 1.307 38 F CB -0.598 38.374 39.000 -0.047 0.000 1.019 38 F HN -0.046 nan 8.300 nan 0.000 0.489 39 R N -0.868 119.782 120.500 0.250 0.000 2.092 39 R HA -0.185 4.156 4.340 0.003 0.000 0.231 39 R C 2.302 178.642 176.300 0.067 0.000 1.119 39 R CA 1.228 57.417 56.100 0.149 0.000 0.970 39 R CB -0.567 29.846 30.300 0.188 0.000 0.864 39 R HN 0.280 nan 8.270 nan 0.000 0.440 40 F N 0.839 120.728 119.950 -0.102 0.000 2.113 40 F HA -0.208 4.320 4.527 0.003 0.000 0.297 40 F C 1.938 177.637 175.800 -0.169 0.000 1.103 40 F CA 1.178 59.029 58.000 -0.249 0.000 1.248 40 F CB -0.368 38.273 39.000 -0.599 0.000 0.999 40 F HN 0.011 nan 8.300 nan 0.000 0.475 41 L N 1.124 122.386 121.223 0.065 0.000 1.990 41 L HA -0.222 4.120 4.340 0.003 0.000 0.213 41 L C 2.594 179.182 176.870 -0.469 0.000 1.072 41 L CA 2.254 56.962 54.840 -0.220 0.000 0.755 41 L CB -1.016 41.057 42.059 0.022 0.000 0.889 41 L HN 0.225 nan 8.230 nan 0.000 0.432 42 R N -0.785 119.572 120.500 -0.239 0.000 2.073 42 R HA -0.178 4.164 4.340 0.003 0.000 0.234 42 R C 2.124 178.257 176.300 -0.278 0.000 1.134 42 R CA 1.766 57.727 56.100 -0.231 0.000 0.952 42 R CB -0.269 29.966 30.300 -0.109 0.000 0.850 42 R HN 0.470 nan 8.270 nan 0.000 0.433 43 N N -0.191 118.350 118.700 -0.266 0.000 2.120 43 N HA -0.105 4.636 4.740 0.003 0.000 0.188 43 N C 1.673 176.970 175.510 -0.355 0.000 1.024 43 N CA 1.557 54.456 53.050 -0.251 0.000 0.852 43 N CB -0.658 37.689 38.487 -0.232 0.000 1.003 43 N HN 0.433 nan 8.380 nan 0.000 0.424 44 G N -0.038 108.406 108.800 -0.594 0.000 2.408 44 G HA2 -0.215 3.747 3.960 0.003 0.000 0.217 44 G HA3 -0.215 3.747 3.960 0.003 0.000 0.217 44 G C 1.521 175.917 174.900 -0.839 0.000 1.150 44 G CA 1.679 46.376 45.100 -0.672 0.000 0.776 44 G HN 0.513 nan 8.290 nan 0.000 0.542 45 T N -2.134 111.799 114.554 -1.036 0.000 3.065 45 T HA 0.043 4.394 4.350 0.003 0.000 0.252 45 T C 2.023 176.484 174.700 -0.398 0.000 1.099 45 T CA 1.579 62.985 62.100 -1.156 0.000 1.063 45 T CB 0.029 68.273 68.868 -1.040 0.000 0.948 45 T HN 0.321 nan 8.240 nan 0.000 0.506 46 T N -1.872 112.545 114.554 -0.228 0.000 3.054 46 T HA 0.246 4.598 4.350 0.003 0.000 0.255 46 T C 0.229 174.949 174.700 0.032 0.000 1.035 46 T CA -0.745 61.320 62.100 -0.060 0.000 0.941 46 T CB -0.708 68.118 68.868 -0.070 0.000 1.026 46 T HN 0.420 nan 8.240 nan 0.000 0.533 47 Y N 2.967 123.231 120.300 -0.060 0.000 2.442 47 Y HA 0.490 5.042 4.550 0.003 0.000 0.330 47 Y C -0.497 175.439 175.900 0.060 0.000 1.129 47 Y CA -1.556 56.541 58.100 -0.004 0.000 1.365 47 Y CB 0.212 38.665 38.460 -0.012 0.000 1.233 47 Y HN 0.105 nan 8.280 nan 0.000 0.529 48 I N 8.846 129.031 120.570 -0.641 0.000 2.406 48 I HA 0.317 4.489 4.170 0.003 0.000 0.290 48 I C -2.378 173.162 176.117 -0.962 0.000 0.999 48 I CA -2.854 58.076 61.300 -0.616 0.000 1.124 48 I CB 1.313 39.160 38.000 -0.255 0.000 1.289 48 I HN 0.562 nan 8.210 nan 0.000 0.441 49 P HA 0.109 nan 4.420 nan 0.000 0.266 49 P C -1.802 175.395 177.300 -0.172 0.000 1.195 49 P CA -0.771 62.116 63.100 -0.356 0.000 0.768 49 P CB 0.056 31.717 31.700 -0.064 0.000 0.838 50 P HA -0.229 nan 4.420 nan 0.000 0.216 50 P C 1.368 178.656 177.300 -0.019 0.000 1.150 50 P CA 2.001 65.091 63.100 -0.017 0.000 0.837 50 P CB -0.385 31.338 31.700 0.037 0.000 0.786 51 E N 0.236 120.432 120.200 -0.007 0.000 2.077 51 E HA -0.121 4.230 4.350 0.003 0.000 0.193 51 E C 2.255 178.842 176.600 -0.021 0.000 0.989 51 E CA 1.683 58.080 56.400 -0.006 0.000 0.800 51 E CB -1.647 28.057 29.700 0.006 0.000 0.746 51 E HN 0.086 nan 8.360 nan 0.000 0.452 52 V N 0.198 120.090 119.914 -0.037 0.000 2.295 52 V HA -0.184 3.937 4.120 0.003 0.000 0.246 52 V C 2.641 178.705 176.094 -0.050 0.000 1.049 52 V CA 1.741 64.012 62.300 -0.047 0.000 1.024 52 V CB -0.339 31.445 31.823 -0.064 0.000 0.648 52 V HN 0.543 nan 8.190 nan 0.000 0.447 53 L N -0.213 120.972 121.223 -0.064 0.000 2.141 53 L HA -0.079 4.262 4.340 0.003 0.000 0.209 53 L C 2.429 179.281 176.870 -0.031 0.000 1.094 53 L CA 1.876 56.684 54.840 -0.053 0.000 0.763 53 L CB -0.580 41.438 42.059 -0.069 0.000 0.908 53 L HN 0.244 nan 8.230 nan 0.000 0.437 54 S N -0.537 115.149 115.700 -0.024 0.000 2.402 54 S HA -0.136 4.335 4.470 0.003 0.000 0.229 54 S C 2.185 176.778 174.600 -0.013 0.000 1.021 54 S CA 1.347 59.539 58.200 -0.014 0.000 0.974 54 S CB -0.253 62.943 63.200 -0.007 0.000 0.800 54 S HN 0.654 nan 8.310 nan 0.000 0.484 55 K N 1.460 121.851 120.400 -0.016 0.000 2.076 55 K HA 0.140 4.462 4.320 0.003 0.000 0.204 55 K C 0.746 177.337 176.600 -0.016 0.000 1.051 55 K CA 0.919 57.198 56.287 -0.014 0.000 0.949 55 K CB -0.317 32.173 32.500 -0.016 0.000 0.726 55 K HN 0.325 nan 8.250 nan 0.000 0.443 56 N N 0.586 119.274 118.700 -0.020 0.000 2.776 56 N HA 0.178 4.920 4.740 0.003 0.000 0.245 56 N C -2.492 173.008 175.510 -0.017 0.000 1.121 56 N CA -1.434 51.605 53.050 -0.018 0.000 0.852 56 N CB 2.015 40.489 38.487 -0.021 0.000 1.142 56 N HN 0.058 nan 8.380 nan 0.000 0.514 57 P HA -0.045 nan 4.420 nan 0.000 0.222 57 P C 0.306 177.601 177.300 -0.010 0.000 1.147 57 P CA 1.127 64.219 63.100 -0.012 0.000 0.790 57 P CB 0.537 32.232 31.700 -0.008 0.000 0.780 58 D N -0.864 119.532 120.400 -0.005 0.000 2.339 58 D HA 0.103 4.745 4.640 0.003 0.000 0.217 58 D C 0.915 177.218 176.300 0.005 0.000 1.050 58 D CA -0.240 53.760 54.000 0.000 0.000 0.856 58 D CB -0.076 40.726 40.800 0.003 0.000 0.922 58 D HN 0.239 nan 8.370 nan 0.000 0.518 59 I N 1.152 121.722 120.570 -0.001 0.000 2.754 59 I HA -0.061 4.111 4.170 0.003 0.000 0.285 59 I C -0.036 176.091 176.117 0.017 0.000 1.166 59 I CA 0.409 61.713 61.300 0.007 0.000 1.417 59 I CB 0.356 38.350 38.000 -0.011 0.000 1.382 59 I HN -0.158 nan 8.210 nan 0.000 0.588 60 Q N 5.148 124.976 119.800 0.046 0.000 2.495 60 Q HA 0.426 4.768 4.340 0.003 0.000 0.287 60 Q C -1.238 174.828 176.000 0.110 0.000 1.078 60 Q CA -1.093 54.746 55.803 0.061 0.000 0.793 60 Q CB 1.624 30.396 28.738 0.056 0.000 1.459 60 Q HN 0.569 nan 8.270 nan 0.000 0.422 61 N N -0.027 118.752 118.700 0.132 0.000 2.445 61 N HA 0.367 5.109 4.740 0.003 0.000 0.264 61 N C -0.895 174.709 175.510 0.157 0.000 1.227 61 N CA -0.173 52.996 53.050 0.199 0.000 0.963 61 N CB 1.117 39.822 38.487 0.364 0.000 1.188 61 N HN 0.189 nan 8.380 nan 0.000 0.491 62 V N 1.000 120.987 119.914 0.120 0.000 2.483 62 V HA 0.368 4.489 4.120 0.003 0.000 0.295 62 V C -0.018 176.161 176.094 0.142 0.000 1.035 62 V CA -0.808 61.512 62.300 0.034 0.000 0.896 62 V CB 1.650 33.372 31.823 -0.169 0.000 0.986 62 V HN 0.460 nan 8.190 nan 0.000 0.447 63 V N 3.777 123.754 119.914 0.104 0.000 2.448 63 V HA 0.691 4.813 4.120 0.003 0.000 0.295 63 V C -0.588 175.458 176.094 -0.079 0.000 1.025 63 V CA -0.550 61.841 62.300 0.152 0.000 0.859 63 V CB 1.435 33.412 31.823 0.255 0.000 0.988 63 V HN 0.656 nan 8.190 nan 0.000 0.431 64 I N 6.446 126.994 120.570 -0.036 0.000 2.378 64 I HA 0.751 4.922 4.170 0.003 0.000 0.291 64 I C -0.605 175.456 176.117 -0.093 0.000 0.992 64 I CA -0.348 60.826 61.300 -0.210 0.000 1.154 64 I CB 1.596 39.560 38.000 -0.060 0.000 1.315 64 I HN 0.800 nan 8.210 nan 0.000 0.448 65 F N 2.731 122.718 119.950 0.062 0.000 2.643 65 F HA 0.855 5.384 4.527 0.003 0.000 0.314 65 F C 0.359 176.175 175.800 0.026 0.000 1.096 65 F CA -1.231 56.790 58.000 0.036 0.000 0.953 65 F CB 0.392 39.424 39.000 0.053 0.000 1.345 65 F HN 0.409 nan 8.300 nan 0.000 0.468 66 G N 0.148 109.097 108.800 0.248 0.000 2.572 66 G HA2 0.291 4.253 3.960 0.003 0.000 0.261 66 G HA3 0.291 4.253 3.960 0.003 0.000 0.261 66 G C 0.482 175.489 174.900 0.179 0.000 1.197 66 G CA -0.699 44.477 45.100 0.127 0.000 0.870 66 G HN 0.999 nan 8.290 nan 0.000 0.548 67 R N -0.101 120.437 120.500 0.063 0.000 2.096 67 R HA -0.060 4.281 4.340 0.003 0.000 0.235 67 R C 2.215 178.587 176.300 0.120 0.000 1.127 67 R CA 1.400 57.547 56.100 0.079 0.000 0.968 67 R CB -0.149 30.140 30.300 -0.019 0.000 0.861 67 R HN 0.519 nan 8.270 nan 0.000 0.440 68 K N -0.704 119.726 120.400 0.051 0.000 2.103 68 K HA -0.050 4.272 4.320 0.003 0.000 0.204 68 K C 1.991 178.624 176.600 0.056 0.000 1.052 68 K CA 1.669 57.984 56.287 0.046 0.000 0.945 68 K CB -0.095 32.419 32.500 0.022 0.000 0.722 68 K HN 0.190 nan 8.250 nan 0.000 0.443 69 T N 0.918 115.514 114.554 0.071 0.000 2.788 69 T HA -0.178 4.174 4.350 0.003 0.000 0.268 69 T C 1.620 176.261 174.700 -0.097 0.000 1.044 69 T CA 1.157 63.252 62.100 -0.008 0.000 1.139 69 T CB -0.382 68.491 68.868 0.007 0.000 0.867 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 Y N 2.126 122.383 120.300 -0.070 0.000 2.165 70 Y HA -0.163 4.389 4.550 0.003 0.000 0.286 70 Y C 2.191 178.045 175.900 -0.076 0.000 1.155 70 Y CA 1.549 59.601 58.100 -0.080 0.000 1.164 70 Y CB -0.261 38.328 38.460 0.216 0.000 0.978 70 Y HN 0.284 nan 8.280 nan 0.000 0.513 71 E N -0.493 119.771 120.200 0.108 0.000 2.265 71 E HA -0.159 4.193 4.350 0.003 0.000 0.196 71 E C 2.132 178.661 176.600 -0.117 0.000 0.996 71 E CA 1.141 57.541 56.400 -0.001 0.000 0.832 71 E CB -0.202 29.543 29.700 0.076 0.000 0.756 71 E HN 0.585 nan 8.360 nan 0.000 0.491 72 S N 0.217 115.839 115.700 -0.130 0.000 2.562 72 S HA 0.038 4.510 4.470 0.003 0.000 0.221 72 S C 0.815 175.300 174.600 -0.191 0.000 0.975 72 S CA -0.124 57.994 58.200 -0.136 0.000 0.918 72 S CB -0.169 62.967 63.200 -0.107 0.000 0.772 72 S HN 0.036 nan 8.310 nan 0.000 0.531 73 I N 2.731 123.128 120.570 -0.290 0.000 2.365 73 I HA 0.359 4.531 4.170 0.003 0.000 0.291 73 I C -2.427 173.521 176.117 -0.282 0.000 1.004 73 I CA -2.765 58.343 61.300 -0.321 0.000 1.311 73 I CB 0.896 38.636 38.000 -0.434 0.000 1.401 73 I HN -0.045 nan 8.210 nan 0.000 0.491 74 P HA 0.015 nan 4.420 nan 0.000 0.262 74 P C 0.637 177.829 177.300 -0.180 0.000 1.182 74 P CA 0.147 63.148 63.100 -0.165 0.000 0.761 74 P CB 0.571 32.191 31.700 -0.132 0.000 0.795 75 K N 2.778 123.090 120.400 -0.146 0.000 2.147 75 K HA -0.123 4.199 4.320 0.003 0.000 0.205 75 K C 1.983 178.524 176.600 -0.098 0.000 1.049 75 K CA 1.996 58.204 56.287 -0.132 0.000 0.936 75 K CB -1.433 31.018 32.500 -0.082 0.000 0.722 75 K HN 0.565 nan 8.250 nan 0.000 0.446 76 A N 0.544 123.314 122.820 -0.085 0.000 2.119 76 A HA 0.046 4.368 4.320 0.003 0.000 0.217 76 A C 2.280 179.821 177.584 -0.072 0.000 1.153 76 A CA 1.693 53.692 52.037 -0.064 0.000 0.692 76 A CB -0.155 18.812 19.000 -0.055 0.000 0.799 76 A HN 0.430 nan 8.150 nan 0.000 0.458 77 S N -0.773 114.864 115.700 -0.104 0.000 2.575 77 S HA 0.354 4.826 4.470 0.003 0.000 0.215 77 S C 0.245 174.783 174.600 -0.103 0.000 0.966 77 S CA -0.150 57.983 58.200 -0.113 0.000 0.911 77 S CB -0.156 62.947 63.200 -0.162 0.000 0.780 77 S HN 0.414 nan 8.310 nan 0.000 0.514 78 L N 3.084 124.250 121.223 -0.095 0.000 2.317 78 L HA 0.463 4.804 4.340 0.003 0.000 0.281 78 L C -2.264 174.622 176.870 0.027 0.000 1.024 78 L CA -2.197 52.613 54.840 -0.051 0.000 0.810 78 L CB 1.114 43.081 42.059 -0.153 0.000 1.240 78 L HN -0.014 nan 8.230 nan 0.000 0.427 79 P HA 0.173 nan 4.420 nan 0.000 0.274 79 P C -0.584 176.756 177.300 0.067 0.000 1.231 79 P CA -0.484 62.691 63.100 0.125 0.000 0.790 79 P CB 0.640 32.418 31.700 0.130 0.000 0.951 80 L N 0.450 121.725 121.223 0.087 0.000 2.540 80 L HA 0.109 4.451 4.340 0.003 0.000 0.276 80 L C 1.425 178.310 176.870 0.025 0.000 1.212 80 L CA 0.099 54.956 54.840 0.028 0.000 0.893 80 L CB -0.608 41.478 42.059 0.046 0.000 1.138 80 L HN 0.511 nan 8.230 nan 0.000 0.491 81 K N 2.878 123.274 120.400 -0.006 0.000 2.326 81 K HA 0.117 4.439 4.320 0.003 0.000 0.275 81 K C 0.867 177.466 176.600 -0.001 0.000 1.018 81 K CA -0.037 56.248 56.287 -0.003 0.000 0.962 81 K CB -0.033 32.459 32.500 -0.014 0.000 0.953 81 K HN 0.844 nan 8.250 nan 0.000 0.475 82 N N -0.367 118.337 118.700 0.007 0.000 2.850 82 N HA -0.156 4.586 4.740 0.003 0.000 0.249 82 N C -0.650 174.872 175.510 0.021 0.000 1.060 82 N CA 1.446 54.501 53.050 0.009 0.000 0.825 82 N CB -0.873 37.612 38.487 -0.003 0.000 1.132 82 N HN 0.770 nan 8.380 nan 0.000 0.564 83 R N -0.195 120.324 120.500 0.032 0.000 2.698 83 R HA 0.560 4.902 4.340 0.003 0.000 0.275 83 R C -0.164 176.168 176.300 0.052 0.000 1.001 83 R CA -0.687 55.445 56.100 0.052 0.000 0.896 83 R CB 1.637 31.974 30.300 0.061 0.000 1.218 83 R HN 0.004 nan 8.270 nan 0.000 0.462 84 I N 2.357 122.956 120.570 0.048 0.000 2.436 84 I HA 0.073 4.245 4.170 0.003 0.000 0.289 84 I C -0.066 176.055 176.117 0.008 0.000 1.083 84 I CA 0.216 61.531 61.300 0.024 0.000 1.372 84 I CB 0.357 38.364 38.000 0.011 0.000 1.408 84 I HN 0.355 nan 8.210 nan 0.000 0.516 85 N N 6.183 124.886 118.700 0.004 0.000 2.426 85 N HA 0.390 5.131 4.740 0.003 0.000 0.275 85 N C -1.033 174.376 175.510 -0.168 0.000 1.019 85 N CA -0.459 52.560 53.050 -0.053 0.000 0.941 85 N CB 2.387 40.937 38.487 0.105 0.000 1.123 85 N HN 0.216 nan 8.380 nan 0.000 0.486 86 V N 4.081 123.790 119.914 -0.341 0.000 2.487 86 V HA 0.487 4.609 4.120 0.003 0.000 0.298 86 V C -0.006 175.826 176.094 -0.437 0.000 1.028 86 V CA -0.636 61.509 62.300 -0.258 0.000 0.860 86 V CB 1.683 33.448 31.823 -0.096 0.000 0.991 86 V HN 0.536 nan 8.190 nan 0.000 0.427 87 I N 5.321 125.726 120.570 -0.276 0.000 2.474 87 I HA 0.479 4.651 4.170 0.003 0.000 0.294 87 I C -0.653 175.409 176.117 -0.092 0.000 1.005 87 I CA -0.558 60.609 61.300 -0.221 0.000 1.113 87 I CB 1.942 39.815 38.000 -0.212 0.000 1.289 87 I HN 0.340 nan 8.210 nan 0.000 0.436 88 L N 5.154 126.353 121.223 -0.041 0.000 2.295 88 L HA 0.630 4.972 4.340 0.003 0.000 0.285 88 L C -0.015 176.837 176.870 -0.030 0.000 1.035 88 L CA -0.186 54.654 54.840 -0.001 0.000 0.806 88 L CB 1.572 43.645 42.059 0.022 0.000 1.214 88 L HN 0.597 nan 8.230 nan 0.000 0.426 89 S N 1.915 117.595 115.700 -0.034 0.000 2.543 89 S HA 0.425 4.897 4.470 0.003 0.000 0.274 89 S C -0.163 174.412 174.600 -0.041 0.000 1.149 89 S CA -0.764 57.403 58.200 -0.056 0.000 0.866 89 S CB 1.561 64.716 63.200 -0.076 0.000 1.111 89 S HN 0.720 nan 8.310 nan 0.000 0.457 90 R N 1.329 121.803 120.500 -0.043 0.000 2.397 90 R HA 0.160 4.502 4.340 0.003 0.000 0.241 90 R C 1.240 177.519 176.300 -0.034 0.000 0.914 90 R CA 0.776 56.858 56.100 -0.030 0.000 1.071 90 R CB 0.292 30.581 30.300 -0.020 0.000 1.116 90 R HN 0.773 nan 8.270 nan 0.000 0.524 91 T N -3.441 111.086 114.554 -0.045 0.000 2.999 91 T HA 0.193 4.544 4.350 0.003 0.000 0.247 91 T C 0.698 175.369 174.700 -0.047 0.000 1.012 91 T CA -0.048 62.027 62.100 -0.041 0.000 1.048 91 T CB 0.356 69.200 68.868 -0.040 0.000 1.020 91 T HN -0.165 nan 8.240 nan 0.000 0.478 92 V N 1.804 121.682 119.914 -0.061 0.000 2.483 92 V HA 0.757 4.878 4.120 0.003 0.000 0.295 92 V C 1.265 177.308 176.094 -0.086 0.000 1.035 92 V CA -0.271 61.985 62.300 -0.073 0.000 0.896 92 V CB 1.256 33.025 31.823 -0.090 0.000 0.986 92 V HN 0.500 nan 8.190 nan 0.000 0.447 93 K N 2.094 122.444 120.400 -0.084 0.000 2.308 93 K HA 0.598 4.920 4.320 0.003 0.000 0.197 93 K C 0.704 177.233 176.600 -0.118 0.000 1.049 93 K CA 1.221 57.453 56.287 -0.093 0.000 0.991 93 K CB 0.054 32.511 32.500 -0.072 0.000 0.836 93 K HN 1.047 nan 8.250 nan 0.000 0.500 94 E N -0.474 119.658 120.200 -0.113 0.000 2.308 94 E HA 0.618 4.969 4.350 0.003 0.000 0.275 94 E C -1.431 175.092 176.600 -0.129 0.000 0.890 94 E CA -0.484 55.844 56.400 -0.119 0.000 0.754 94 E CB 1.917 31.563 29.700 -0.089 0.000 1.207 94 E HN 0.367 nan 8.360 nan 0.000 0.426 95 V N 3.014 122.837 119.914 -0.152 0.000 2.623 95 V HA 0.560 4.682 4.120 0.003 0.000 0.304 95 V C -2.502 173.535 176.094 -0.096 0.000 1.054 95 V CA -1.941 60.256 62.300 -0.172 0.000 0.882 95 V CB 2.024 33.628 31.823 -0.365 0.000 1.002 95 V HN 0.730 nan 8.190 nan 0.000 0.424 96 P HA 0.206 nan 4.420 nan 0.000 0.261 96 P C 0.987 178.304 177.300 0.028 0.000 1.183 96 P CA 1.592 64.696 63.100 0.007 0.000 0.761 96 P CB 0.462 32.185 31.700 0.038 0.000 0.785 97 G N 1.647 110.451 108.800 0.007 0.000 2.162 97 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 97 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 97 G C 0.171 175.078 174.900 0.011 0.000 0.976 97 G CA 0.025 45.136 45.100 0.018 0.000 0.655 97 G HN 0.655 nan 8.290 nan 0.000 0.533 98 C N 0.119 119.403 119.300 -0.027 0.000 2.667 98 C HA 0.793 5.255 4.460 0.003 0.000 0.323 98 C C 0.719 175.635 174.990 -0.123 0.000 1.214 98 C CA -1.184 57.796 59.018 -0.064 0.000 1.721 98 C CB 1.437 29.122 27.740 -0.092 0.000 2.275 98 C HN 0.425 nan 8.230 nan 0.000 0.491 99 L N 1.761 122.897 121.223 -0.145 0.000 2.350 99 L HA 0.685 5.027 4.340 0.003 0.000 0.275 99 L C -0.529 176.148 176.870 -0.322 0.000 1.099 99 L CA -0.286 54.407 54.840 -0.246 0.000 0.808 99 L CB 0.717 42.662 42.059 -0.190 0.000 1.149 99 L HN 0.374 nan 8.230 nan 0.000 0.442 100 V N 2.570 122.202 119.914 -0.471 0.000 2.588 100 V HA 0.474 4.596 4.120 0.003 0.000 0.304 100 V C -0.960 174.804 176.094 -0.550 0.000 1.042 100 V CA -0.651 61.424 62.300 -0.376 0.000 0.877 100 V CB 1.587 33.256 31.823 -0.258 0.000 0.996 100 V HN 0.452 nan 8.190 nan 0.000 0.425 101 Y N 1.147 121.395 120.300 -0.086 0.000 2.570 101 Y HA 0.444 4.996 4.550 0.003 0.000 0.345 101 Y C 1.178 177.044 175.900 -0.055 0.000 1.014 101 Y CA -0.913 57.149 58.100 -0.063 0.000 1.063 101 Y CB 2.058 40.484 38.460 -0.056 0.000 1.272 101 Y HN 0.585 nan 8.280 nan 0.000 0.477 102 E N 0.508 120.787 120.200 0.130 0.000 2.250 102 E HA -0.001 4.351 4.350 0.003 0.000 0.192 102 E C -0.775 175.858 176.600 0.054 0.000 0.986 102 E CA 0.933 57.366 56.400 0.056 0.000 0.849 102 E CB 0.307 30.028 29.700 0.034 0.000 0.797 102 E HN 0.759 nan 8.360 nan 0.000 0.482 103 D N -1.698 118.743 120.400 0.067 0.000 2.615 103 D HA 0.061 4.702 4.640 0.003 0.000 0.267 103 D C 0.338 176.653 176.300 0.024 0.000 1.236 103 D CA -0.720 53.308 54.000 0.046 0.000 0.839 103 D CB 0.700 41.517 40.800 0.029 0.000 1.380 103 D HN -0.183 nan 8.370 nan 0.000 0.433 104 L N 1.070 122.323 121.223 0.049 0.000 2.017 104 L HA -0.067 4.275 4.340 0.003 0.000 0.208 104 L C 2.048 178.917 176.870 -0.001 0.000 1.073 104 L CA 2.705 57.569 54.840 0.040 0.000 0.745 104 L CB -1.059 41.076 42.059 0.125 0.000 0.894 104 L HN 0.684 nan 8.230 nan 0.000 0.432 105 S N -2.251 113.465 115.700 0.028 0.000 2.356 105 S HA -0.218 4.254 4.470 0.003 0.000 0.223 105 S C 1.915 176.459 174.600 -0.094 0.000 1.032 105 S CA 1.652 59.840 58.200 -0.020 0.000 1.005 105 S CB -1.394 61.718 63.200 -0.145 0.000 0.867 105 S HN 0.527 nan 8.310 nan 0.000 0.449 106 T N 3.063 117.551 114.554 -0.110 0.000 2.624 106 T HA -0.109 4.243 4.350 0.003 0.000 0.268 106 T C 2.213 176.707 174.700 -0.343 0.000 1.041 106 T CA 1.844 63.860 62.100 -0.140 0.000 1.159 106 T CB -1.075 67.762 68.868 -0.052 0.000 0.863 106 T HN 0.673 nan 8.240 nan 0.000 0.434 107 A N 1.624 124.112 122.820 -0.554 0.000 1.858 107 A HA -0.069 4.253 4.320 0.003 0.000 0.216 107 A C 2.279 179.486 177.584 -0.629 0.000 1.190 107 A CA 1.355 52.679 52.037 -1.188 0.000 0.617 107 A CB -0.707 17.795 19.000 -0.829 0.000 0.827 107 A HN 0.411 nan 8.150 nan 0.000 0.443 108 I N -0.254 120.131 120.570 -0.308 0.000 2.163 108 I HA -0.230 3.941 4.170 0.003 0.000 0.243 108 I C 2.583 178.627 176.117 -0.121 0.000 1.085 108 I CA 1.571 62.773 61.300 -0.163 0.000 1.347 108 I CB -1.512 36.454 38.000 -0.056 0.000 1.044 108 I HN 0.357 nan 8.210 nan 0.000 0.408 109 R N 0.498 120.930 120.500 -0.114 0.000 2.083 109 R HA -0.228 4.114 4.340 0.003 0.000 0.237 109 R C 2.061 178.321 176.300 -0.066 0.000 1.137 109 R CA 2.059 58.119 56.100 -0.068 0.000 0.951 109 R CB -0.466 29.799 30.300 -0.057 0.000 0.851 109 R HN 0.367 nan 8.270 nan 0.000 0.434 110 D N 0.484 120.807 120.400 -0.128 0.000 2.097 110 D HA -0.128 4.514 4.640 0.003 0.000 0.195 110 D C 1.941 178.234 176.300 -0.013 0.000 0.989 110 D CA 1.036 55.002 54.000 -0.057 0.000 0.827 110 D CB 0.007 40.788 40.800 -0.030 0.000 0.966 110 D HN 0.079 nan 8.370 nan 0.000 0.456 111 L N -0.232 120.945 121.223 -0.077 0.000 2.012 111 L HA -0.113 4.229 4.340 0.003 0.000 0.210 111 L C 2.692 179.652 176.870 0.151 0.000 1.073 111 L CA 1.258 56.090 54.840 -0.012 0.000 0.748 111 L CB -0.286 41.663 42.059 -0.183 0.000 0.891 111 L HN -0.001 nan 8.230 nan 0.000 0.431 112 R N -0.733 119.852 120.500 0.141 0.000 2.189 112 R HA -0.023 4.319 4.340 0.003 0.000 0.218 112 R C 2.190 178.536 176.300 0.077 0.000 1.074 112 R CA 0.931 57.138 56.100 0.179 0.000 0.991 112 R CB -0.180 30.186 30.300 0.110 0.000 0.883 112 R HN 0.353 nan 8.270 nan 0.000 0.457 113 A N 0.604 123.455 122.820 0.052 0.000 1.956 113 A HA 0.031 4.352 4.320 0.003 0.000 0.212 113 A C 1.377 178.983 177.584 0.038 0.000 1.188 113 A CA 0.699 52.755 52.037 0.032 0.000 0.675 113 A CB 0.231 19.243 19.000 0.019 0.000 0.845 113 A HN 0.181 nan 8.150 nan 0.000 0.455 114 N N -1.144 117.590 118.700 0.056 0.000 2.193 114 N HA 0.150 4.892 4.740 0.003 0.000 0.210 114 N C -0.626 174.927 175.510 0.070 0.000 1.215 114 N CA 0.386 53.469 53.050 0.054 0.000 0.901 114 N CB 1.570 40.089 38.487 0.053 0.000 1.060 114 N HN 0.120 nan 8.380 nan 0.000 0.508 115 V N 3.745 123.724 119.914 0.108 0.000 2.250 115 V HA 0.328 4.450 4.120 0.003 0.000 0.268 115 V C -2.407 173.812 176.094 0.208 0.000 1.043 115 V CA -1.655 60.724 62.300 0.131 0.000 0.814 115 V CB 1.244 33.139 31.823 0.119 0.000 1.072 115 V HN -0.124 nan 8.190 nan 0.000 0.451 116 P HA 0.112 nan 4.420 nan 0.000 0.262 116 P C -0.361 177.015 177.300 0.127 0.000 1.182 116 P CA 0.745 63.880 63.100 0.059 0.000 0.761 116 P CB 0.184 31.895 31.700 0.018 0.000 0.795 117 H N 0.588 119.657 119.070 -0.001 0.000 2.932 117 H HA 0.295 4.853 4.556 0.003 0.000 0.307 117 H C -0.213 175.110 175.328 -0.009 0.000 1.391 117 H CA -0.678 55.369 56.048 -0.000 0.000 1.130 117 H CB 0.632 30.396 29.762 0.004 0.000 1.836 117 H HN 0.212 nan 8.280 nan 0.000 0.522 118 N N 0.151 118.891 118.700 0.066 0.000 2.335 118 N HA 0.056 4.797 4.740 0.003 0.000 0.197 118 N C -0.178 175.361 175.510 0.048 0.000 1.045 118 N CA 0.837 53.882 53.050 -0.008 0.000 0.928 118 N CB 0.664 39.159 38.487 0.014 0.000 1.118 118 N HN 0.571 nan 8.380 nan 0.000 0.471 119 K N -0.116 120.355 120.400 0.119 0.000 2.426 119 K HA 0.409 4.731 4.320 0.003 0.000 0.251 119 K C -1.421 175.087 176.600 -0.152 0.000 0.941 119 K CA -0.602 55.658 56.287 -0.045 0.000 0.808 119 K CB 1.369 33.751 32.500 -0.196 0.000 1.265 119 K HN 0.125 nan 8.250 nan 0.000 0.432 120 I N 3.963 124.380 120.570 -0.256 0.000 2.336 120 I HA 0.314 4.486 4.170 0.003 0.000 0.292 120 I C -0.869 175.025 176.117 -0.372 0.000 0.991 120 I CA -0.749 60.413 61.300 -0.229 0.000 1.227 120 I CB 0.677 38.611 38.000 -0.111 0.000 1.366 120 I HN 0.421 nan 8.210 nan 0.000 0.466 121 F N 6.000 126.024 119.950 0.124 0.000 2.480 121 F HA 0.505 5.034 4.527 0.003 0.000 0.329 121 F C 0.090 176.008 175.800 0.196 0.000 1.091 121 F CA -0.864 57.255 58.000 0.199 0.000 0.972 121 F CB 1.508 40.618 39.000 0.183 0.000 1.150 121 F HN 0.137 nan 8.300 nan 0.000 0.467 122 I N 4.545 125.398 120.570 0.471 0.000 2.330 122 I HA 0.238 4.410 4.170 0.003 0.000 0.289 122 I C 0.024 176.425 176.117 0.473 0.000 1.001 122 I CA -0.213 61.313 61.300 0.376 0.000 1.193 122 I CB 1.249 39.463 38.000 0.357 0.000 1.345 122 I HN 0.649 nan 8.210 nan 0.000 0.461 123 L N 5.736 127.177 121.223 0.365 0.000 3.110 123 L HA 0.423 4.765 4.340 0.003 0.000 0.266 123 L C 0.876 177.827 176.870 0.134 0.000 1.257 123 L CA -0.297 54.764 54.840 0.368 0.000 1.038 123 L CB 0.022 42.311 42.059 0.383 0.000 1.395 123 L HN 0.885 nan 8.230 nan 0.000 0.566 124 G N 0.013 108.598 108.800 -0.358 0.000 2.728 124 G HA2 -0.099 3.863 3.960 0.003 0.000 0.294 124 G HA3 -0.099 3.863 3.960 0.003 0.000 0.294 124 G C 0.094 174.883 174.900 -0.185 0.000 1.342 124 G CA -0.525 44.066 45.100 -0.849 0.000 0.866 124 G HN 0.378 nan 8.290 nan 0.000 0.534 125 G N -1.572 107.188 108.800 -0.066 0.000 2.714 125 G HA2 0.542 4.504 3.960 0.003 0.000 0.197 125 G HA3 0.542 4.504 3.960 0.003 0.000 0.197 125 G C 1.577 176.491 174.900 0.023 0.000 1.449 125 G CA 1.156 46.242 45.100 -0.023 0.000 1.065 125 G HN 1.479 nan 8.290 nan 0.000 0.575 126 S N -0.338 115.532 115.700 0.284 0.000 2.402 126 S HA -0.058 4.414 4.470 0.003 0.000 0.229 126 S C 2.039 176.735 174.600 0.160 0.000 1.021 126 S CA 1.126 59.493 58.200 0.279 0.000 0.974 126 S CB -0.394 62.915 63.200 0.182 0.000 0.800 126 S HN 0.385 nan 8.310 nan 0.000 0.484 127 F N 1.299 121.295 119.950 0.077 0.000 2.069 127 F HA -0.122 4.407 4.527 0.003 0.000 0.298 127 F C 2.164 177.991 175.800 0.046 0.000 1.113 127 F CA 0.831 58.865 58.000 0.057 0.000 1.214 127 F CB -0.844 38.186 39.000 0.050 0.000 0.978 127 F HN 0.177 nan 8.300 nan 0.000 0.474 128 L N -0.960 120.389 121.223 0.209 0.000 2.027 128 L HA -0.204 4.137 4.340 0.003 0.000 0.206 128 L C 2.157 179.098 176.870 0.118 0.000 1.074 128 L CA 1.775 56.675 54.840 0.100 0.000 0.745 128 L CB -1.258 40.804 42.059 0.005 0.000 0.898 128 L HN 0.093 nan 8.230 nan 0.000 0.433 129 Y N 0.010 120.401 120.300 0.152 0.000 2.165 129 Y HA -0.265 4.287 4.550 0.003 0.000 0.286 129 Y C 2.673 178.548 175.900 -0.041 0.000 1.155 129 Y CA 1.726 59.877 58.100 0.086 0.000 1.164 129 Y CB -0.887 37.639 38.460 0.110 0.000 0.978 129 Y HN 0.202 nan 8.280 nan 0.000 0.513 130 K N 0.847 121.313 120.400 0.109 0.000 2.002 130 K HA -0.216 4.105 4.320 0.003 0.000 0.209 130 K C 2.090 178.695 176.600 0.008 0.000 1.048 130 K CA 1.937 58.222 56.287 -0.005 0.000 0.930 130 K CB -0.408 32.074 32.500 -0.030 0.000 0.714 130 K HN 0.384 nan 8.250 nan 0.000 0.438 131 E N -0.435 119.795 120.200 0.050 0.000 2.118 131 E HA -0.167 4.185 4.350 0.003 0.000 0.195 131 E C 1.722 178.298 176.600 -0.041 0.000 0.992 131 E CA 1.481 57.899 56.400 0.031 0.000 0.804 131 E CB 0.024 29.782 29.700 0.097 0.000 0.741 131 E HN 0.154 nan 8.360 nan 0.000 0.458 132 V N 0.805 120.727 119.914 0.015 0.000 2.379 132 V HA -0.209 3.913 4.120 0.003 0.000 0.245 132 V C 2.340 178.430 176.094 -0.007 0.000 1.044 132 V CA 1.360 63.664 62.300 0.007 0.000 1.036 132 V CB -0.282 31.611 31.823 0.117 0.000 0.664 132 V HN 0.329 nan 8.190 nan 0.000 0.453 133 L N -0.491 120.732 121.223 -0.000 0.000 2.044 133 L HA -0.123 4.219 4.340 0.003 0.000 0.205 133 L C 2.299 179.154 176.870 -0.026 0.000 1.075 133 L CA 1.443 56.273 54.840 -0.017 0.000 0.747 133 L CB -0.701 41.293 42.059 -0.109 0.000 0.903 133 L HN 0.281 nan 8.230 nan 0.000 0.435 134 D N 0.089 120.459 120.400 -0.050 0.000 2.221 134 D HA -0.152 4.490 4.640 0.003 0.000 0.204 134 D C 1.421 177.683 176.300 -0.063 0.000 0.982 134 D CA 1.041 55.014 54.000 -0.045 0.000 0.857 134 D CB -0.129 40.650 40.800 -0.035 0.000 0.934 134 D HN 0.288 nan 8.370 nan 0.000 0.475 135 N N -0.701 117.916 118.700 -0.139 0.000 2.214 135 N HA 0.142 4.883 4.740 0.003 0.000 0.214 135 N C 0.858 176.269 175.510 -0.165 0.000 1.132 135 N CA 0.508 53.418 53.050 -0.234 0.000 0.856 135 N CB 1.435 39.518 38.487 -0.673 0.000 1.020 135 N HN 0.118 nan 8.380 nan 0.000 0.509 136 G N 1.348 110.111 108.800 -0.060 0.000 2.160 136 G HA2 -0.255 3.707 3.960 0.003 0.000 0.251 136 G HA3 -0.255 3.707 3.960 0.003 0.000 0.251 136 G C 0.724 175.628 174.900 0.007 0.000 1.008 136 G CA 0.093 45.192 45.100 -0.001 0.000 0.724 136 G HN 0.362 nan 8.290 nan 0.000 0.514 137 L N -0.924 120.295 121.223 -0.008 0.000 2.529 137 L HA 0.260 4.601 4.340 0.003 0.000 0.223 137 L C 1.666 178.587 176.870 0.085 0.000 1.113 137 L CA 0.347 55.191 54.840 0.008 0.000 0.861 137 L CB 0.402 42.431 42.059 -0.050 0.000 1.012 137 L HN 0.487 nan 8.230 nan 0.000 0.461 138 C N 0.112 119.504 119.300 0.154 0.000 2.351 138 C HA 0.358 4.820 4.460 0.003 0.000 0.326 138 C C 0.879 176.064 174.990 0.326 0.000 1.272 138 C CA -0.551 58.609 59.018 0.236 0.000 1.650 138 C CB 0.692 28.584 27.740 0.252 0.000 2.257 138 C HN 0.291 nan 8.230 nan 0.000 0.505 139 D N 2.268 122.822 120.400 0.256 0.000 2.441 139 D HA 0.184 4.826 4.640 0.003 0.000 0.210 139 D C -0.009 176.467 176.300 0.294 0.000 1.102 139 D CA 0.623 54.742 54.000 0.198 0.000 0.840 139 D CB 0.373 41.229 40.800 0.093 0.000 0.990 139 D HN 0.654 nan 8.370 nan 0.000 0.505 140 K N 0.684 121.286 120.400 0.337 0.000 2.543 140 K HA 0.485 4.807 4.320 0.003 0.000 0.255 140 K C -1.799 174.923 176.600 0.204 0.000 0.934 140 K CA -0.502 55.940 56.287 0.259 0.000 0.810 140 K CB 1.867 34.472 32.500 0.175 0.000 1.315 140 K HN -0.212 nan 8.250 nan 0.000 0.433 141 I N 3.928 124.549 120.570 0.085 0.000 2.447 141 I HA 0.291 4.462 4.170 0.003 0.000 0.287 141 I C -1.242 174.816 176.117 -0.099 0.000 1.023 141 I CA -0.889 60.425 61.300 0.023 0.000 1.083 141 I CB 1.403 39.351 38.000 -0.086 0.000 1.245 141 I HN 0.527 nan 8.210 nan 0.000 0.434 142 Y N 6.717 126.886 120.300 -0.219 0.000 2.404 142 Y HA 0.558 5.109 4.550 0.003 0.000 0.344 142 Y C -0.276 175.526 175.900 -0.164 0.000 0.970 142 Y CA -0.388 57.521 58.100 -0.317 0.000 1.180 142 Y CB 1.286 39.086 38.460 -1.100 0.000 1.138 142 Y HN 0.407 nan 8.280 nan 0.000 0.510 143 L N 3.292 124.572 121.223 0.096 0.000 2.381 143 L HA 0.593 4.935 4.340 0.003 0.000 0.274 143 L C -0.680 176.235 176.870 0.074 0.000 0.988 143 L CA -0.333 54.525 54.840 0.030 0.000 0.824 143 L CB 1.636 43.705 42.059 0.017 0.000 1.263 143 L HN 0.473 nan 8.230 nan 0.000 0.410 144 T N 4.564 119.144 114.554 0.044 0.000 2.744 144 T HA 0.418 4.770 4.350 0.003 0.000 0.291 144 T C -0.166 174.474 174.700 -0.100 0.000 0.957 144 T CA -0.403 61.692 62.100 -0.009 0.000 1.002 144 T CB 0.400 69.267 68.868 -0.002 0.000 0.919 144 T HN 0.485 nan 8.240 nan 0.000 0.468 145 R N 2.879 123.319 120.500 -0.100 0.000 2.221 145 R HA 0.419 4.761 4.340 0.003 0.000 0.327 145 R C -0.945 175.282 176.300 -0.122 0.000 1.033 145 R CA -0.846 55.200 56.100 -0.088 0.000 0.887 145 R CB 0.577 30.859 30.300 -0.030 0.000 1.057 145 R HN 0.326 nan 8.270 nan 0.000 0.455 146 L N 2.866 123.974 121.223 -0.191 0.000 2.295 146 L HA 0.231 4.573 4.340 0.003 0.000 0.285 146 L C 0.732 177.551 176.870 -0.085 0.000 1.035 146 L CA -0.149 54.572 54.840 -0.199 0.000 0.806 146 L CB 1.284 43.066 42.059 -0.462 0.000 1.214 146 L HN 0.444 nan 8.230 nan 0.000 0.426 147 N N 2.295 120.974 118.700 -0.035 0.000 2.375 147 N HA 0.087 4.828 4.740 0.003 0.000 0.220 147 N C -0.377 175.118 175.510 -0.025 0.000 1.170 147 N CA 0.214 53.248 53.050 -0.027 0.000 0.833 147 N CB -0.040 38.445 38.487 -0.003 0.000 1.069 147 N HN 0.478 nan 8.380 nan 0.000 0.479 148 K N 0.048 120.443 120.400 -0.010 0.000 2.469 148 K HA 0.274 4.595 4.320 0.003 0.000 0.254 148 K C -0.921 175.653 176.600 -0.044 0.000 0.939 148 K CA -0.605 55.653 56.287 -0.049 0.000 0.812 148 K CB 1.849 34.321 32.500 -0.047 0.000 1.301 148 K HN -0.030 nan 8.250 nan 0.000 0.433 149 E N 1.907 122.035 120.200 -0.121 0.000 2.331 149 E HA 0.163 4.515 4.350 0.003 0.000 0.272 149 E C -1.177 175.279 176.600 -0.240 0.000 1.036 149 E CA -0.232 56.124 56.400 -0.073 0.000 0.864 149 E CB 0.825 30.491 29.700 -0.057 0.000 1.035 149 E HN 0.328 nan 8.360 nan 0.000 0.408 150 Y N 1.027 121.357 120.300 0.050 0.000 2.499 150 Y HA 0.276 4.827 4.550 0.003 0.000 0.347 150 Y C -2.163 173.702 175.900 -0.059 0.000 0.987 150 Y CA -2.593 55.530 58.100 0.039 0.000 1.044 150 Y CB 1.671 40.240 38.460 0.182 0.000 1.245 150 Y HN 0.411 nan 8.280 nan 0.000 0.461 151 P HA 0.288 nan 4.420 nan 0.000 0.265 151 P C -0.314 176.788 177.300 -0.331 0.000 1.193 151 P CA 0.187 63.166 63.100 -0.202 0.000 0.765 151 P CB 0.678 32.173 31.700 -0.341 0.000 0.823 152 G N 1.522 110.222 108.800 -0.167 0.000 2.576 152 G HA2 0.467 4.429 3.960 0.003 0.000 0.290 152 G HA3 0.467 4.429 3.960 0.003 0.000 0.290 152 G C -1.106 173.824 174.900 0.050 0.000 1.442 152 G CA -0.693 44.371 45.100 -0.060 0.000 0.792 152 G HN 0.449 nan 8.290 nan 0.000 0.491 153 D N -2.005 118.446 120.400 0.086 0.000 2.525 153 D HA 0.230 4.872 4.640 0.003 0.000 0.231 153 D C 0.383 176.804 176.300 0.202 0.000 1.216 153 D CA 0.112 54.221 54.000 0.183 0.000 0.813 153 D CB 0.987 41.892 40.800 0.176 0.000 1.108 153 D HN 0.372 nan 8.370 nan 0.000 0.524 154 T N 0.119 114.700 114.554 0.046 0.000 2.841 154 T HA 0.484 4.836 4.350 0.003 0.000 0.285 154 T C -1.472 173.248 174.700 0.033 0.000 0.991 154 T CA -0.436 61.749 62.100 0.142 0.000 0.966 154 T CB 1.252 70.197 68.868 0.128 0.000 0.962 154 T HN -0.063 nan 8.240 nan 0.000 0.438 155 Y N 1.074 121.458 120.300 0.140 0.000 2.462 155 Y HA 0.588 5.140 4.550 0.003 0.000 0.346 155 Y C -0.319 175.699 175.900 0.197 0.000 0.976 155 Y CA -1.638 56.556 58.100 0.157 0.000 1.044 155 Y CB 1.275 39.790 38.460 0.091 0.000 1.230 155 Y HN 0.644 nan 8.280 nan 0.000 0.455 156 F N 5.569 125.640 119.950 0.203 0.000 2.456 156 F HA 0.440 4.969 4.527 0.003 0.000 0.358 156 F C -2.146 173.692 175.800 0.063 0.000 1.095 156 F CA -2.809 55.242 58.000 0.085 0.000 1.216 156 F CB 0.515 39.496 39.000 -0.031 0.000 1.125 156 F HN 0.305 nan 8.300 nan 0.000 0.549 157 P HA 0.042 nan 4.420 nan 0.000 0.271 157 P C -1.097 175.957 177.300 -0.409 0.000 1.233 157 P CA -0.203 62.640 63.100 -0.428 0.000 0.789 157 P CB 0.477 31.913 31.700 -0.440 0.000 0.951 158 D N 0.723 121.000 120.400 -0.205 0.000 2.455 158 D HA 0.079 4.721 4.640 0.003 0.000 0.241 158 D C 0.380 176.566 176.300 -0.190 0.000 1.138 158 D CA 0.411 54.333 54.000 -0.129 0.000 0.877 158 D CB 0.060 40.820 40.800 -0.066 0.000 1.187 158 D HN 0.197 nan 8.370 nan 0.000 0.451 159 I N 4.259 124.726 120.570 -0.172 0.000 2.416 159 I HA 0.116 4.288 4.170 0.003 0.000 0.288 159 I C -1.676 174.399 176.117 -0.069 0.000 1.051 159 I CA -1.629 59.519 61.300 -0.252 0.000 1.375 159 I CB 0.556 38.278 38.000 -0.463 0.000 1.407 159 I HN 0.123 nan 8.210 nan 0.000 0.516 160 P HA 0.028 nan 4.420 nan 0.000 0.269 160 P C -0.040 177.386 177.300 0.209 0.000 1.215 160 P CA -0.252 62.932 63.100 0.140 0.000 0.780 160 P CB 0.423 32.237 31.700 0.190 0.000 0.898 161 D N -0.652 119.827 120.400 0.132 0.000 2.378 161 D HA -0.118 4.524 4.640 0.003 0.000 0.227 161 D C 0.970 177.338 176.300 0.113 0.000 1.012 161 D CA 0.813 54.888 54.000 0.126 0.000 0.905 161 D CB -1.077 39.770 40.800 0.078 0.000 0.895 161 D HN 0.408 nan 8.370 nan 0.000 0.532 162 T N -3.048 111.567 114.554 0.101 0.000 3.035 162 T HA 0.027 4.378 4.350 0.003 0.000 0.268 162 T C 0.534 175.169 174.700 -0.109 0.000 1.109 162 T CA 0.031 62.114 62.100 -0.027 0.000 1.119 162 T CB -0.526 68.273 68.868 -0.116 0.000 0.900 162 T HN -0.011 nan 8.240 nan 0.000 0.503 163 F N 2.391 122.381 119.950 0.068 0.000 2.399 163 F HA 0.558 5.086 4.527 0.003 0.000 0.328 163 F C 0.595 176.501 175.800 0.176 0.000 1.084 163 F CA -1.253 56.823 58.000 0.126 0.000 1.053 163 F CB 1.254 40.344 39.000 0.150 0.000 1.209 163 F HN 0.234 nan 8.300 nan 0.000 0.502 164 E N 1.061 121.478 120.200 0.362 0.000 2.367 164 E HA 0.540 4.892 4.350 0.003 0.000 0.273 164 E C -1.411 175.242 176.600 0.088 0.000 0.903 164 E CA -0.891 55.633 56.400 0.206 0.000 0.764 164 E CB 2.189 31.939 29.700 0.084 0.000 1.252 164 E HN 0.454 nan 8.360 nan 0.000 0.446 165 I N 2.254 122.739 120.570 -0.142 0.000 2.471 165 I HA 0.038 4.210 4.170 0.003 0.000 0.286 165 I C 0.963 176.999 176.117 -0.135 0.000 1.079 165 I CA 0.174 61.275 61.300 -0.332 0.000 1.398 165 I CB 0.971 38.717 38.000 -0.423 0.000 1.403 165 I HN 0.828 nan 8.210 nan 0.000 0.530 166 T N 1.690 116.176 114.554 -0.113 0.000 3.003 166 T HA 0.519 4.871 4.350 0.003 0.000 0.261 166 T C 0.205 174.865 174.700 -0.066 0.000 1.003 166 T CA -0.150 61.910 62.100 -0.068 0.000 0.917 166 T CB 0.525 69.368 68.868 -0.041 0.000 1.084 166 T HN 0.606 nan 8.240 nan 0.000 0.522 167 A N 0.932 123.713 122.820 -0.066 0.000 2.517 167 A HA 0.776 5.098 4.320 0.003 0.000 0.297 167 A C -1.463 176.133 177.584 0.020 0.000 1.050 167 A CA -0.858 51.169 52.037 -0.017 0.000 0.694 167 A CB 1.183 20.183 19.000 0.000 0.000 1.277 167 A HN 0.437 nan 8.150 nan 0.000 0.400 168 I N 2.062 122.687 120.570 0.091 0.000 2.571 168 I HA 0.344 4.515 4.170 0.003 0.000 0.289 168 I C 0.647 176.861 176.117 0.162 0.000 1.115 168 I CA -0.559 60.822 61.300 0.135 0.000 1.045 168 I CB 2.456 40.583 38.000 0.212 0.000 1.238 168 I HN 0.789 nan 8.210 nan 0.000 0.424 169 S N 5.747 121.543 115.700 0.160 0.000 2.617 169 S HA 0.524 4.995 4.470 0.003 0.000 0.259 169 S C -2.566 172.019 174.600 -0.026 0.000 1.301 169 S CA -0.995 57.314 58.200 0.181 0.000 0.984 169 S CB 0.530 63.976 63.200 0.410 0.000 0.954 169 S HN 0.270 nan 8.310 nan 0.000 0.572 170 P HA 0.195 nan 4.420 nan 0.000 0.271 170 P C -0.481 176.347 177.300 -0.787 0.000 1.233 170 P CA -0.183 62.646 63.100 -0.452 0.000 0.789 170 P CB 0.029 31.433 31.700 -0.494 0.000 0.951 171 T N 2.094 116.160 114.554 -0.814 0.000 2.869 171 T HA 0.400 4.752 4.350 0.003 0.000 0.295 171 T C -0.144 174.023 174.700 -0.887 0.000 0.987 171 T CA 0.396 62.059 62.100 -0.728 0.000 1.109 171 T CB -0.317 68.261 68.868 -0.482 0.000 0.932 171 T HN 0.117 nan 8.240 nan 0.000 0.518 172 F N 0.802 120.390 119.950 -0.604 0.000 2.618 172 F HA 0.715 5.244 4.527 0.003 0.000 0.332 172 F C 0.541 175.940 175.800 -0.668 0.000 1.061 172 F CA -0.890 56.726 58.000 -0.640 0.000 0.974 172 F CB 1.970 40.498 39.000 -0.786 0.000 1.310 172 F HN 0.606 nan 8.300 nan 0.000 0.491 173 S N -0.961 114.665 115.700 -0.122 0.000 2.537 173 S HA 0.708 5.180 4.470 0.003 0.000 0.270 173 S C -0.797 173.844 174.600 0.068 0.000 1.142 173 S CA -0.634 57.557 58.200 -0.014 0.000 0.870 173 S CB 1.428 64.608 63.200 -0.033 0.000 1.112 173 S HN 0.850 nan 8.310 nan 0.000 0.466 174 T N -1.489 113.035 114.554 -0.050 0.000 2.889 174 T HA 0.527 4.878 4.350 0.003 0.000 0.278 174 T C 0.447 175.008 174.700 -0.232 0.000 0.995 174 T CA 0.094 62.043 62.100 -0.252 0.000 0.966 174 T CB 0.544 68.916 68.868 -0.826 0.000 1.237 174 T HN 0.700 nan 8.240 nan 0.000 0.591 175 D N -0.800 119.501 120.400 -0.164 0.000 2.363 175 D HA 0.021 4.663 4.640 0.003 0.000 0.226 175 D C 0.875 177.220 176.300 0.074 0.000 1.020 175 D CA 0.232 54.230 54.000 -0.004 0.000 0.892 175 D CB -0.614 40.237 40.800 0.085 0.000 0.900 175 D HN 0.614 nan 8.370 nan 0.000 0.531 176 F N -1.888 118.120 119.950 0.096 0.000 2.767 176 F HA 0.511 5.040 4.527 0.003 0.000 0.323 176 F C -0.043 175.828 175.800 0.118 0.000 1.091 176 F CA -0.872 57.191 58.000 0.106 0.000 1.192 176 F CB 0.563 39.645 39.000 0.136 0.000 1.056 176 F HN -0.056 nan 8.300 nan 0.000 0.571 177 V N -0.088 119.769 119.914 -0.095 0.000 3.167 177 V HA 0.560 4.682 4.120 0.003 0.000 0.293 177 V C -1.121 174.984 176.094 0.018 0.000 1.379 177 V CA -0.677 61.645 62.300 0.037 0.000 1.019 177 V CB 2.260 34.169 31.823 0.143 0.000 1.115 177 V HN 0.164 nan 8.190 nan 0.000 0.442 178 S N 4.428 120.159 115.700 0.051 0.000 2.541 178 S HA 0.909 5.380 4.470 0.003 0.000 0.283 178 S C -1.219 173.422 174.600 0.069 0.000 1.196 178 S CA -0.270 57.947 58.200 0.029 0.000 1.062 178 S CB 1.260 64.471 63.200 0.018 0.000 1.009 178 S HN 1.099 nan 8.310 nan 0.000 0.502 179 Y N -0.499 119.710 120.300 -0.152 0.000 2.677 179 Y HA 0.736 5.287 4.550 0.003 0.000 0.334 179 Y C -1.444 174.277 175.900 -0.299 0.000 1.196 179 Y CA -1.344 56.611 58.100 -0.243 0.000 1.059 179 Y CB 0.790 39.053 38.460 -0.329 0.000 1.315 179 Y HN 0.642 nan 8.280 nan 0.000 0.455 180 D N 0.374 120.589 120.400 -0.308 0.000 2.752 180 D HA 0.533 5.174 4.640 0.003 0.000 0.313 180 D C -1.827 174.149 176.300 -0.541 0.000 1.225 180 D CA -0.695 53.005 54.000 -0.501 0.000 0.976 180 D CB 1.327 41.931 40.800 -0.326 0.000 1.443 180 D HN 0.349 nan 8.370 nan 0.000 0.515 181 F N -0.096 119.805 119.950 -0.082 0.000 2.482 181 F HA 0.586 5.115 4.527 0.003 0.000 0.331 181 F C 0.354 176.122 175.800 -0.053 0.000 1.115 181 F CA -1.024 56.866 58.000 -0.184 0.000 0.955 181 F CB 2.040 40.752 39.000 -0.479 0.000 1.136 181 F HN 0.403 nan 8.300 nan 0.000 0.452 182 V N 0.898 120.890 119.914 0.131 0.000 3.074 182 V HA 0.738 4.859 4.120 0.003 0.000 0.314 182 V C -0.795 175.303 176.094 0.008 0.000 1.117 182 V CA -1.073 61.250 62.300 0.038 0.000 1.014 182 V CB 2.409 34.178 31.823 -0.090 0.000 1.057 182 V HN 0.641 nan 8.190 nan 0.000 0.438 183 I N 2.059 122.568 120.570 -0.102 0.000 2.436 183 I HA 0.524 4.695 4.170 0.003 0.000 0.289 183 I C -1.284 174.747 176.117 -0.144 0.000 1.010 183 I CA -0.471 60.716 61.300 -0.188 0.000 1.098 183 I CB 1.872 39.703 38.000 -0.282 0.000 1.266 183 I HN 0.637 nan 8.210 nan 0.000 0.434 184 Y N 4.183 124.435 120.300 -0.080 0.000 2.420 184 Y HA 0.552 5.104 4.550 0.003 0.000 0.334 184 Y C 0.124 176.122 175.900 0.163 0.000 1.094 184 Y CA -0.453 57.683 58.100 0.060 0.000 1.126 184 Y CB 1.581 40.074 38.460 0.056 0.000 1.217 184 Y HN 0.485 nan 8.280 nan 0.000 0.462 185 E N 1.209 121.640 120.200 0.385 0.000 2.429 185 E HA 0.435 4.787 4.350 0.003 0.000 0.276 185 E C -1.183 175.461 176.600 0.073 0.000 0.953 185 E CA -1.344 55.206 56.400 0.251 0.000 0.787 185 E CB 2.021 31.772 29.700 0.085 0.000 1.307 185 E HN 0.472 nan 8.360 nan 0.000 0.458 186 R N 1.395 121.775 120.500 -0.199 0.000 2.537 186 R HA 0.088 4.430 4.340 0.003 0.000 0.280 186 R C 0.916 177.122 176.300 -0.157 0.000 1.058 186 R CA 0.172 56.046 56.100 -0.376 0.000 1.057 186 R CB 0.550 30.611 30.300 -0.397 0.000 0.973 186 R HN 0.427 nan 8.270 nan 0.000 0.438 187 K N 1.568 121.890 120.400 -0.130 0.000 2.002 187 K HA -0.172 4.150 4.320 0.003 0.000 0.209 187 K C 0.428 176.991 176.600 -0.062 0.000 1.048 187 K CA 1.934 58.182 56.287 -0.064 0.000 0.930 187 K CB -0.241 32.233 32.500 -0.043 0.000 0.714 187 K HN 0.727 nan 8.250 nan 0.000 0.438 196 P HA 0.558 nan 4.420 nan 0.000 0.275 196 P C -2.611 174.712 177.300 0.040 0.000 1.228 196 P CA -0.702 62.410 63.100 0.019 0.000 0.786 196 P CB -0.201 31.500 31.700 0.002 0.000 0.927 197 P HA -0.015 nan 4.420 nan 0.000 0.268 197 P C 0.633 177.994 177.300 0.101 0.000 1.208 197 P CA -0.196 62.947 63.100 0.073 0.000 0.777 197 P CB 0.210 31.941 31.700 0.051 0.000 0.875 198 F N 2.083 122.031 119.950 -0.003 0.000 2.161 198 F HA -0.224 4.305 4.527 0.003 0.000 0.300 198 F C 1.613 177.411 175.800 -0.004 0.000 1.089 198 F CA 1.830 59.828 58.000 -0.004 0.000 1.282 198 F CB -0.339 38.659 39.000 -0.003 0.000 1.010 198 F HN 0.252 nan 8.300 nan 0.000 0.485 199 D N -0.025 120.378 120.400 0.006 0.000 2.182 199 D HA -0.204 4.438 4.640 0.003 0.000 0.201 199 D C 2.245 178.451 176.300 -0.156 0.000 0.986 199 D CA 1.211 55.158 54.000 -0.089 0.000 0.847 199 D CB -0.402 40.399 40.800 0.002 0.000 0.942 199 D HN 0.485 nan 8.370 nan 0.000 0.467 200 Q N -0.094 119.637 119.800 -0.115 0.000 2.084 200 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 200 Q C 2.563 178.464 176.000 -0.165 0.000 0.978 200 Q CA 0.792 56.531 55.803 -0.107 0.000 0.844 200 Q CB -0.183 28.518 28.738 -0.061 0.000 0.898 200 Q HN 0.381 nan 8.270 nan 0.000 0.426 201 L N 0.004 121.076 121.223 -0.251 0.000 2.072 201 L HA -0.171 4.171 4.340 0.003 0.000 0.205 201 L C 2.398 179.047 176.870 -0.369 0.000 1.079 201 L CA 0.363 55.029 54.840 -0.291 0.000 0.752 201 L CB -0.449 41.429 42.059 -0.303 0.000 0.906 201 L HN 0.171 nan 8.230 nan 0.000 0.436 202 L N -0.347 120.526 121.223 -0.583 0.000 2.017 202 L HA -0.170 4.172 4.340 0.003 0.000 0.208 202 L C 2.245 178.985 176.870 -0.217 0.000 1.073 202 L CA 1.850 56.424 54.840 -0.444 0.000 0.745 202 L CB -0.374 41.394 42.059 -0.486 0.000 0.894 202 L HN 0.220 nan 8.230 nan 0.000 0.432 203 M N -0.891 118.602 119.600 -0.178 0.000 2.628 203 M HA 0.037 4.519 4.480 0.003 0.000 0.232 203 M C 1.887 178.133 176.300 -0.090 0.000 1.128 203 M CA 0.954 56.190 55.300 -0.106 0.000 1.040 203 M CB -1.761 30.789 32.600 -0.082 0.000 1.608 203 M HN 0.480 nan 8.290 nan 0.000 0.507 204 T N -2.938 111.554 114.554 -0.104 0.000 2.985 204 T HA 0.132 4.484 4.350 0.003 0.000 0.266 204 T C 1.681 176.340 174.700 -0.069 0.000 1.076 204 T CA 1.145 63.197 62.100 -0.081 0.000 1.135 204 T CB -0.287 68.530 68.868 -0.085 0.000 0.890 204 T HN 0.552 nan 8.240 nan 0.000 0.480 205 G N 1.391 110.147 108.800 -0.074 0.000 2.162 205 G HA2 -0.252 3.710 3.960 0.003 0.000 0.260 205 G HA3 -0.252 3.710 3.960 0.003 0.000 0.260 205 G C 0.330 175.201 174.900 -0.049 0.000 0.976 205 G CA 0.944 46.010 45.100 -0.056 0.000 0.655 205 G HN 1.206 nan 8.290 nan 0.000 0.533 206 T N -3.032 111.488 114.554 -0.056 0.000 2.807 206 T HA 0.602 4.954 4.350 0.003 0.000 0.277 206 T C -0.415 174.259 174.700 -0.043 0.000 1.006 206 T CA -0.005 62.068 62.100 -0.044 0.000 1.006 206 T CB 2.007 70.848 68.868 -0.045 0.000 1.274 206 T HN 0.048 nan 8.240 nan 0.000 0.569 207 D N 0.552 120.934 120.400 -0.029 0.000 2.487 207 D HA 0.008 4.650 4.640 0.003 0.000 0.243 207 D C 1.517 177.803 176.300 -0.024 0.000 1.154 207 D CA -0.304 53.686 54.000 -0.017 0.000 0.876 207 D CB 0.385 41.181 40.800 -0.006 0.000 1.161 207 D HN 0.618 nan 8.370 nan 0.000 0.478 208 I N 0.765 121.327 120.570 -0.013 0.000 2.830 208 I HA -0.065 4.107 4.170 0.003 0.000 0.263 208 I C 0.529 176.657 176.117 0.018 0.000 1.230 208 I CA 0.129 61.419 61.300 -0.018 0.000 1.480 208 I CB -0.143 37.867 38.000 0.017 0.000 1.095 208 I HN 0.124 nan 8.210 nan 0.000 0.455 209 S N 1.492 117.206 115.700 0.024 0.000 2.577 209 S HA 0.765 5.237 4.470 0.003 0.000 0.294 209 S C -0.282 174.326 174.600 0.013 0.000 1.161 209 S CA -0.632 57.583 58.200 0.025 0.000 1.143 209 S CB 0.757 63.977 63.200 0.033 0.000 0.991 209 S HN 0.274 nan 8.310 nan 0.000 0.475 210 V N 2.682 122.601 119.914 0.008 0.000 2.439 210 V HA 0.700 4.822 4.120 0.003 0.000 0.282 210 V C -2.113 173.992 176.094 0.018 0.000 1.039 210 V CA -2.509 59.796 62.300 0.009 0.000 0.913 210 V CB -0.138 31.686 31.823 0.000 0.000 0.983 210 V HN 0.639 nan 8.190 nan 0.000 0.460 211 P HA 0.432 nan 4.420 nan 0.000 0.263 211 P C 0.147 177.471 177.300 0.039 0.000 1.195 211 P CA 0.335 63.450 63.100 0.025 0.000 0.762 211 P CB 0.074 31.791 31.700 0.029 0.000 0.799 212 K N 4.769 125.182 120.400 0.021 0.000 2.219 212 K HA 0.290 4.612 4.320 0.003 0.000 0.258 212 K C -1.914 174.700 176.600 0.024 0.000 1.008 212 K CA -1.283 55.019 56.287 0.025 0.000 0.928 212 K CB -1.521 30.980 32.500 0.002 0.000 0.983 212 K HN 0.501 nan 8.250 nan 0.000 0.484 213 P HA 0.063 nan 4.420 nan 0.000 0.265 213 P C 0.003 177.249 177.300 -0.090 0.000 1.193 213 P CA -0.100 62.991 63.100 -0.016 0.000 0.765 213 P CB 1.024 32.736 31.700 0.020 0.000 0.823 214 K N 2.251 122.563 120.400 -0.145 0.000 2.147 214 K HA -0.123 4.199 4.320 0.003 0.000 0.205 214 K C -0.168 176.161 176.600 -0.451 0.000 1.049 214 K CA 1.193 57.316 56.287 -0.275 0.000 0.936 214 K CB -0.106 32.219 32.500 -0.291 0.000 0.722 214 K HN 0.439 nan 8.250 nan 0.000 0.446 215 Y N -0.351 119.865 120.300 -0.141 0.000 2.376 215 Y HA 0.441 4.993 4.550 0.003 0.000 0.340 215 Y C -0.942 174.900 175.900 -0.096 0.000 0.965 215 Y CA -1.112 56.917 58.100 -0.118 0.000 1.078 215 Y CB 2.302 40.678 38.460 -0.140 0.000 1.193 215 Y HN -0.363 nan 8.280 nan 0.000 0.452 216 V N 2.779 122.724 119.914 0.051 0.000 2.569 216 V HA 0.649 4.770 4.120 0.003 0.000 0.301 216 V C -0.235 175.873 176.094 0.023 0.000 1.044 216 V CA -1.281 61.030 62.300 0.018 0.000 0.874 216 V CB 1.596 33.411 31.823 -0.014 0.000 1.002 216 V HN 0.925 nan 8.190 nan 0.000 0.424 217 A N 2.629 125.464 122.820 0.025 0.000 2.488 217 A HA 0.349 4.671 4.320 0.003 0.000 0.249 217 A C 0.871 178.490 177.584 0.059 0.000 1.083 217 A CA 0.269 52.334 52.037 0.047 0.000 0.768 217 A CB -0.476 18.572 19.000 0.079 0.000 1.017 217 A HN 1.591 nan 8.150 nan 0.000 0.496 218 C N 3.093 122.430 119.300 0.063 0.000 3.200 218 C HA -0.100 4.362 4.460 0.003 0.000 0.263 218 C C -0.552 174.441 174.990 0.006 0.000 1.345 218 C CA 0.090 59.147 59.018 0.064 0.000 2.274 218 C CB -2.095 25.771 27.740 0.211 0.000 1.459 218 C HN 0.845 nan 8.230 nan 0.000 0.501 219 P HA -0.025 nan 4.420 nan 0.000 0.226 219 P C 1.514 178.787 177.300 -0.045 0.000 1.153 219 P CA 2.105 65.184 63.100 -0.036 0.000 0.777 219 P CB 0.031 31.712 31.700 -0.031 0.000 0.794 220 G N -0.021 108.759 108.800 -0.033 0.000 2.650 220 G HA2 0.007 3.969 3.960 0.003 0.000 0.214 220 G HA3 0.007 3.969 3.960 0.003 0.000 0.214 220 G C 0.480 175.349 174.900 -0.051 0.000 1.136 220 G CA 0.033 45.112 45.100 -0.033 0.000 0.789 220 G HN 0.184 nan 8.290 nan 0.000 0.536 221 V N 1.111 120.983 119.914 -0.070 0.000 2.389 221 V HA 0.485 4.607 4.120 0.003 0.000 0.264 221 V C 1.521 177.510 176.094 -0.176 0.000 1.049 221 V CA 0.287 62.520 62.300 -0.113 0.000 0.932 221 V CB 0.350 32.117 31.823 -0.092 0.000 1.011 221 V HN 0.417 nan 8.190 nan 0.000 0.475 222 R N 4.833 125.258 120.500 -0.126 0.000 2.090 222 R HA 0.333 4.675 4.340 0.003 0.000 0.219 222 R C 0.824 177.047 176.300 -0.128 0.000 1.100 222 R CA 0.860 56.892 56.100 -0.114 0.000 0.991 222 R CB -0.218 30.043 30.300 -0.065 0.000 0.893 222 R HN 0.707 nan 8.270 nan 0.000 0.443 223 I N 2.024 122.531 120.570 -0.104 0.000 2.297 223 I HA 0.336 4.507 4.170 0.003 0.000 0.291 223 I C -0.251 175.793 176.117 -0.122 0.000 1.033 223 I CA -0.553 60.701 61.300 -0.076 0.000 1.253 223 I CB 1.701 39.698 38.000 -0.005 0.000 1.396 223 I HN 0.238 nan 8.210 nan 0.000 0.476 224 R N 4.640 125.024 120.500 -0.194 0.000 3.057 224 R HA 0.275 4.617 4.340 0.003 0.000 0.291 224 R C 0.248 176.536 176.300 -0.020 0.000 1.394 224 R CA -0.271 55.590 56.100 -0.399 0.000 1.630 224 R CB 0.062 29.858 30.300 -0.840 0.000 1.268 224 R HN 0.487 nan 8.270 nan 0.000 0.621 225 N N -0.017 118.762 118.700 0.131 0.000 2.325 225 N HA -0.069 4.673 4.740 0.003 0.000 0.182 225 N C 0.101 175.708 175.510 0.161 0.000 1.088 225 N CA 0.238 53.369 53.050 0.134 0.000 0.879 225 N CB 0.147 38.695 38.487 0.102 0.000 0.983 225 N HN 0.398 nan 8.380 nan 0.000 0.471 226 H N 2.202 121.367 119.070 0.158 0.000 3.034 226 H HA -0.009 4.549 4.556 0.003 0.000 0.324 226 H C 0.666 175.982 175.328 -0.021 0.000 1.015 226 H CA 0.890 56.905 56.048 -0.056 0.000 1.429 226 H CB 0.769 30.383 29.762 -0.247 0.000 1.429 226 H HN 0.194 nan 8.280 nan 0.000 0.585 227 E N 3.058 123.318 120.200 0.101 0.000 2.265 227 E HA -0.192 4.159 4.350 0.003 0.000 0.196 227 E C 1.638 178.452 176.600 0.358 0.000 0.996 227 E CA 0.862 57.404 56.400 0.236 0.000 0.832 227 E CB 0.199 30.132 29.700 0.389 0.000 0.756 227 E HN 0.727 nan 8.360 nan 0.000 0.491 228 E N 0.028 120.399 120.200 0.285 0.000 2.268 228 E HA -0.162 4.190 4.350 0.003 0.000 0.195 228 E C 1.165 177.757 176.600 -0.013 0.000 0.995 228 E CA 0.487 56.934 56.400 0.078 0.000 0.836 228 E CB 0.007 29.446 29.700 -0.434 0.000 0.763 228 E HN 0.195 nan 8.360 nan 0.000 0.491 229 F N 1.464 121.434 119.950 0.033 0.000 2.269 229 F HA -0.163 4.366 4.527 0.003 0.000 0.301 229 F C 2.281 178.090 175.800 0.015 0.000 1.082 229 F CA 1.162 59.160 58.000 -0.003 0.000 1.360 229 F CB -0.385 38.601 39.000 -0.025 0.000 1.041 229 F HN 0.094 nan 8.300 nan 0.000 0.512 230 Q N -1.148 118.776 119.800 0.207 0.000 2.061 230 Q HA -0.279 4.062 4.340 0.003 0.000 0.204 230 Q C 2.075 178.126 176.000 0.087 0.000 0.984 230 Q CA 2.194 58.056 55.803 0.098 0.000 0.846 230 Q CB -0.660 28.087 28.738 0.014 0.000 0.902 230 Q HN 0.565 nan 8.270 nan 0.000 0.421 231 Y N 1.106 121.441 120.300 0.058 0.000 2.163 231 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 231 Y C 1.797 177.674 175.900 -0.038 0.000 1.136 231 Y CA 1.252 59.358 58.100 0.011 0.000 1.147 231 Y CB -0.105 38.406 38.460 0.084 0.000 0.987 231 Y HN -0.014 nan 8.280 nan 0.000 0.509 232 L N -0.189 121.007 121.223 -0.045 0.000 2.093 232 L HA -0.196 4.146 4.340 0.003 0.000 0.208 232 L C 1.944 178.736 176.870 -0.130 0.000 1.085 232 L CA 1.391 56.156 54.840 -0.125 0.000 0.755 232 L CB -0.610 41.458 42.059 0.015 0.000 0.904 232 L HN 0.170 nan 8.230 nan 0.000 0.435 233 D N 0.380 120.751 120.400 -0.048 0.000 2.144 233 D HA -0.122 4.520 4.640 0.003 0.000 0.200 233 D C 2.290 178.504 176.300 -0.144 0.000 0.978 233 D CA 1.151 55.121 54.000 -0.050 0.000 0.833 233 D CB -0.020 40.779 40.800 -0.001 0.000 0.961 233 D HN 0.294 nan 8.370 nan 0.000 0.470 234 I N 0.397 120.804 120.570 -0.272 0.000 2.179 234 I HA -0.235 3.937 4.170 0.003 0.000 0.242 234 I C 2.385 178.245 176.117 -0.429 0.000 1.088 234 I CA 0.645 61.657 61.300 -0.479 0.000 1.357 234 I CB -0.150 37.427 38.000 -0.704 0.000 1.051 234 I HN -0.017 nan 8.210 nan 0.000 0.409 235 L N 0.557 121.496 121.223 -0.474 0.000 2.013 235 L HA -0.261 4.080 4.340 0.003 0.000 0.212 235 L C 2.837 179.541 176.870 -0.276 0.000 1.073 235 L CA 1.631 56.234 54.840 -0.394 0.000 0.753 235 L CB -0.779 41.020 42.059 -0.434 0.000 0.890 235 L HN 0.271 nan 8.230 nan 0.000 0.432 236 A N -0.505 122.194 122.820 -0.203 0.000 1.972 236 A HA -0.277 4.045 4.320 0.003 0.000 0.219 236 A C 1.939 179.462 177.584 -0.101 0.000 1.169 236 A CA 2.086 54.051 52.037 -0.120 0.000 0.635 236 A CB -0.592 18.391 19.000 -0.029 0.000 0.810 236 A HN 0.451 nan 8.150 nan 0.000 0.446 237 D N -0.667 119.691 120.400 -0.071 0.000 2.117 237 D HA -0.101 4.541 4.640 0.003 0.000 0.198 237 D C 1.822 178.143 176.300 0.035 0.000 0.982 237 D CA 1.432 55.460 54.000 0.047 0.000 0.828 237 D CB -0.007 40.877 40.800 0.139 0.000 0.967 237 D HN 0.146 nan 8.370 nan 0.000 0.464 238 V N 0.497 120.388 119.914 -0.039 0.000 2.307 238 V HA -0.191 3.930 4.120 0.003 0.000 0.245 238 V C 2.614 178.629 176.094 -0.131 0.000 1.045 238 V CA 1.137 63.428 62.300 -0.016 0.000 1.024 238 V CB -0.497 31.303 31.823 -0.039 0.000 0.651 238 V HN 0.309 nan 8.190 nan 0.000 0.449 239 L N -0.204 120.842 121.223 -0.295 0.000 2.079 239 L HA -0.171 4.171 4.340 0.003 0.000 0.210 239 L C 2.583 179.241 176.870 -0.354 0.000 1.081 239 L CA 1.709 56.222 54.840 -0.544 0.000 0.752 239 L CB -0.584 40.889 42.059 -0.977 0.000 0.896 239 L HN 0.314 nan 8.230 nan 0.000 0.433 240 S N -1.700 113.859 115.700 -0.235 0.000 2.387 240 S HA -0.123 4.349 4.470 0.003 0.000 0.226 240 S C 1.314 175.608 174.600 -0.511 0.000 1.026 240 S CA 1.093 59.075 58.200 -0.364 0.000 0.972 240 S CB -0.107 62.730 63.200 -0.605 0.000 0.814 240 S HN 0.582 nan 8.310 nan 0.000 0.477 241 H N -0.887 118.198 119.070 0.026 0.000 3.398 241 H HA 0.345 4.903 4.556 0.003 0.000 0.260 241 H C 0.953 176.322 175.328 0.070 0.000 1.189 241 H CA -0.185 55.891 56.048 0.046 0.000 1.145 241 H CB 0.348 30.139 29.762 0.048 0.000 1.599 241 H HN 0.299 nan 8.280 nan 0.000 0.615 242 G N 1.062 109.955 108.800 0.155 0.000 2.527 242 G HA2 0.333 4.295 3.960 0.003 0.000 0.248 242 G HA3 0.333 4.295 3.960 0.003 0.000 0.248 242 G C -0.269 174.768 174.900 0.228 0.000 1.231 242 G CA -0.259 44.955 45.100 0.190 0.000 0.838 242 G HN 0.056 nan 8.290 nan 0.000 0.570 243 V N 2.271 122.292 119.914 0.177 0.000 2.439 243 V HA 0.181 4.303 4.120 0.003 0.000 0.282 243 V C 0.266 176.404 176.094 0.073 0.000 1.039 243 V CA -0.756 61.622 62.300 0.130 0.000 0.913 243 V CB 1.382 33.244 31.823 0.065 0.000 0.983 243 V HN 0.609 nan 8.190 nan 0.000 0.460 244 L N 6.797 128.021 121.223 0.002 0.000 2.418 244 L HA 0.359 4.700 4.340 0.003 0.000 0.274 244 L C 0.034 176.806 176.870 -0.163 0.000 1.135 244 L CA 0.734 55.411 54.840 -0.271 0.000 0.870 244 L CB -0.154 41.690 42.059 -0.358 0.000 1.154 244 L HN 0.611 nan 8.230 nan 0.000 0.462 245 K N 5.944 126.234 120.400 -0.184 0.000 2.464 245 K HA 0.537 4.859 4.320 0.003 0.000 0.253 245 K C -2.552 173.973 176.600 -0.125 0.000 0.933 245 K CA -1.798 54.416 56.287 -0.120 0.000 0.801 245 K CB 2.006 34.452 32.500 -0.090 0.000 1.271 245 K HN 0.309 nan 8.250 nan 0.000 0.430 246 P HA 0.067 nan 4.420 nan 0.000 0.271 246 P C -1.144 176.125 177.300 -0.051 0.000 1.233 246 P CA -0.192 62.874 63.100 -0.057 0.000 0.789 246 P CB 0.421 32.100 31.700 -0.036 0.000 0.951 247 N N -1.842 116.846 118.700 -0.020 0.000 3.106 247 N HA 0.262 5.003 4.740 0.003 0.000 0.253 247 N C 0.563 176.096 175.510 0.038 0.000 1.506 247 N CA -1.053 51.995 53.050 -0.004 0.000 0.876 247 N CB 0.499 38.964 38.487 -0.037 0.000 1.452 247 N HN 0.104 nan 8.380 nan 0.000 0.542 248 R N -0.902 119.634 120.500 0.061 0.000 2.117 248 R HA -0.167 4.174 4.340 0.003 0.000 0.243 248 R C 1.068 177.422 176.300 0.090 0.000 1.143 248 R CA 2.600 58.749 56.100 0.082 0.000 0.968 248 R CB -0.765 29.605 30.300 0.117 0.000 0.863 248 R HN 0.847 nan 8.270 nan 0.000 0.444 249 T N -3.745 110.868 114.554 0.099 0.000 2.995 249 T HA 0.100 4.451 4.350 0.003 0.000 0.269 249 T C 1.496 176.221 174.700 0.041 0.000 1.091 249 T CA 1.020 63.160 62.100 0.066 0.000 1.128 249 T CB 0.100 68.968 68.868 0.000 0.000 0.891 249 T HN 0.495 nan 8.240 nan 0.000 0.492 250 G N 0.518 109.345 108.800 0.045 0.000 2.199 250 G HA2 -0.227 3.735 3.960 0.003 0.000 0.254 250 G HA3 -0.227 3.735 3.960 0.003 0.000 0.254 250 G C 0.240 175.151 174.900 0.019 0.000 0.982 250 G CA 0.279 45.394 45.100 0.025 0.000 0.632 250 G HN 0.772 nan 8.290 nan 0.000 0.529 251 T N 2.350 116.924 114.554 0.032 0.000 2.771 251 T HA 0.527 4.879 4.350 0.003 0.000 0.281 251 T C -0.297 174.479 174.700 0.126 0.000 0.982 251 T CA -0.510 61.622 62.100 0.053 0.000 0.978 251 T CB 1.655 70.531 68.868 0.014 0.000 0.930 251 T HN 0.210 nan 8.240 nan 0.000 0.447 252 D N 2.064 122.479 120.400 0.026 0.000 2.368 252 D HA 0.530 5.172 4.640 0.003 0.000 0.240 252 D C -0.042 176.183 176.300 -0.124 0.000 1.169 252 D CA -0.081 53.880 54.000 -0.066 0.000 0.906 252 D CB 0.820 41.538 40.800 -0.136 0.000 1.187 252 D HN 0.669 nan 8.370 nan 0.000 0.435 253 A N 0.885 123.534 122.820 -0.284 0.000 2.515 253 A HA 0.487 4.809 4.320 0.003 0.000 0.298 253 A C -1.475 175.894 177.584 -0.357 0.000 1.059 253 A CA -0.755 51.052 52.037 -0.383 0.000 0.698 253 A CB 0.743 19.335 19.000 -0.680 0.000 1.289 253 A HN 0.405 nan 8.150 nan 0.000 0.404 254 Y N 1.028 121.274 120.300 -0.091 0.000 2.377 254 Y HA 0.473 5.024 4.550 0.003 0.000 0.330 254 Y C 1.143 177.040 175.900 -0.005 0.000 1.108 254 Y CA 0.903 58.977 58.100 -0.043 0.000 1.308 254 Y CB 1.263 39.694 38.460 -0.049 0.000 1.216 254 Y HN 0.615 nan 8.280 nan 0.000 0.518 255 S N 3.736 119.532 115.700 0.161 0.000 2.541 255 S HA 0.734 5.206 4.470 0.003 0.000 0.280 255 S C -1.217 173.490 174.600 0.179 0.000 1.112 255 S CA -0.821 57.474 58.200 0.159 0.000 0.925 255 S CB 1.234 64.487 63.200 0.088 0.000 1.067 255 S HN 0.688 nan 8.310 nan 0.000 0.479 256 K N 2.122 122.658 120.400 0.228 0.000 2.536 256 K HA 0.618 4.940 4.320 0.003 0.000 0.269 256 K C -2.079 174.690 176.600 0.282 0.000 0.965 256 K CA -0.711 55.716 56.287 0.234 0.000 0.860 256 K CB 1.495 34.159 32.500 0.272 0.000 1.423 256 K HN 0.519 nan 8.250 nan 0.000 0.438 257 F N 1.443 121.372 119.950 -0.034 0.000 2.482 257 F HA 0.605 5.134 4.527 0.003 0.000 0.331 257 F C -0.028 175.609 175.800 -0.273 0.000 1.115 257 F CA 0.090 58.041 58.000 -0.082 0.000 0.955 257 F CB 2.000 40.968 39.000 -0.055 0.000 1.136 257 F HN 0.618 nan 8.300 nan 0.000 0.452 258 G N 4.769 113.163 108.800 -0.677 0.000 3.292 258 G HA2 -0.146 3.816 3.960 0.003 0.000 0.636 258 G HA3 -0.146 3.816 3.960 0.003 0.000 0.636 258 G C -1.748 172.713 174.900 -0.731 0.000 1.069 258 G CA -0.662 44.000 45.100 -0.730 0.000 0.890 258 G HN 0.764 nan 8.290 nan 0.000 0.427 259 Y N -0.043 120.105 120.300 -0.254 0.000 2.638 259 Y HA 0.812 5.364 4.550 0.003 0.000 0.339 259 Y C 0.290 176.068 175.900 -0.203 0.000 1.084 259 Y CA -0.942 57.044 58.100 -0.191 0.000 1.068 259 Y CB 2.349 40.710 38.460 -0.164 0.000 1.294 259 Y HN 0.639 nan 8.280 nan 0.000 0.480 260 Q N 2.076 121.878 119.800 0.003 0.000 2.275 260 Q HA 0.552 4.894 4.340 0.003 0.000 0.258 260 Q C -1.919 174.017 176.000 -0.106 0.000 0.960 260 Q CA -0.464 55.289 55.803 -0.084 0.000 0.801 260 Q CB 1.499 30.174 28.738 -0.106 0.000 1.302 260 Q HN 0.757 nan 8.270 nan 0.000 0.433 261 M N 3.466 122.973 119.600 -0.155 0.000 2.508 261 M HA 0.641 5.123 4.480 0.003 0.000 0.327 261 M C -0.606 175.447 176.300 -0.411 0.000 1.160 261 M CA -0.729 54.409 55.300 -0.269 0.000 0.980 261 M CB 1.987 34.476 32.600 -0.186 0.000 1.693 261 M HN 0.537 nan 8.290 nan 0.000 0.452 262 R N 1.283 121.418 120.500 -0.608 0.000 2.744 262 R HA 0.796 5.137 4.340 0.003 0.000 0.279 262 R C -1.962 173.881 176.300 -0.763 0.000 0.977 262 R CA -0.706 55.074 56.100 -0.533 0.000 0.906 262 R CB 1.547 31.693 30.300 -0.256 0.000 1.197 262 R HN 0.463 nan 8.270 nan 0.000 0.463 263 F N 0.423 120.386 119.950 0.021 0.000 2.539 263 F HA 0.196 4.725 4.527 0.003 0.000 0.318 263 F C -0.150 175.689 175.800 0.065 0.000 1.135 263 F CA -1.015 57.026 58.000 0.067 0.000 0.915 263 F CB 2.040 41.095 39.000 0.092 0.000 1.176 263 F HN 0.503 nan 8.300 nan 0.000 0.440 264 D N 4.324 124.837 120.400 0.188 0.000 2.402 264 D HA 0.152 4.794 4.640 0.003 0.000 0.235 264 D C 0.898 177.273 176.300 0.125 0.000 1.226 264 D CA 0.244 54.318 54.000 0.124 0.000 0.918 264 D CB 0.712 41.550 40.800 0.064 0.000 1.043 264 D HN 0.597 nan 8.370 nan 0.000 0.506 265 L N 2.640 123.948 121.223 0.141 0.000 2.465 265 L HA -0.104 4.238 4.340 0.003 0.000 0.224 265 L C 2.261 179.180 176.870 0.082 0.000 1.145 265 L CA 0.505 55.414 54.840 0.115 0.000 0.834 265 L CB -0.375 41.765 42.059 0.134 0.000 0.944 265 L HN 0.339 nan 8.230 nan 0.000 0.451 266 S N -0.494 115.253 115.700 0.078 0.000 2.461 266 S HA -0.063 4.408 4.470 0.003 0.000 0.228 266 S C 1.989 176.620 174.600 0.052 0.000 1.005 266 S CA 0.262 58.500 58.200 0.063 0.000 0.942 266 S CB 0.041 63.283 63.200 0.069 0.000 0.776 266 S HN 0.432 nan 8.310 nan 0.000 0.514 267 R N 0.849 121.373 120.500 0.041 0.000 2.167 267 R HA 0.278 4.620 4.340 0.003 0.000 0.201 267 R C 0.540 176.827 176.300 -0.022 0.000 1.024 267 R CA 0.894 56.998 56.100 0.007 0.000 1.053 267 R CB 0.377 30.639 30.300 -0.063 0.000 0.987 267 R HN 0.582 nan 8.270 nan 0.000 0.493 268 S N -1.171 114.534 115.700 0.008 0.000 2.643 268 S HA 0.366 4.837 4.470 0.003 0.000 0.270 268 S C -1.571 173.046 174.600 0.027 0.000 1.166 268 S CA -0.979 57.239 58.200 0.030 0.000 0.815 268 S CB 1.339 64.582 63.200 0.073 0.000 1.139 268 S HN 0.072 nan 8.310 nan 0.000 0.472 269 F N 3.205 123.033 119.950 -0.203 0.000 2.388 269 F HA 0.646 5.174 4.527 0.003 0.000 0.358 269 F C -2.457 172.905 175.800 -0.730 0.000 1.122 269 F CA -2.447 55.339 58.000 -0.356 0.000 1.056 269 F CB 2.118 40.945 39.000 -0.289 0.000 1.155 269 F HN 0.374 nan 8.300 nan 0.000 0.461 270 P HA 0.098 nan 4.420 nan 0.000 0.225 270 P C -0.776 175.544 177.300 -1.634 0.000 1.813 270 P CA -0.042 61.767 63.100 -2.151 0.000 1.013 270 P CB 0.333 31.066 31.700 -1.611 0.000 1.961 271 L N 2.877 123.321 121.223 -1.298 0.000 2.260 271 L HA 0.241 4.582 4.340 0.003 0.000 0.289 271 L C 0.144 176.927 176.870 -0.146 0.000 1.057 271 L CA -0.722 53.708 54.840 -0.684 0.000 0.811 271 L CB 0.387 42.090 42.059 -0.593 0.000 1.184 271 L HN 0.092 nan 8.230 nan 0.000 0.429 272 L N 4.252 125.428 121.223 -0.078 0.000 2.514 272 L HA 0.061 4.403 4.340 0.003 0.000 0.280 272 L C 1.390 178.438 176.870 0.297 0.000 1.223 272 L CA 0.548 55.469 54.840 0.135 0.000 0.864 272 L CB 0.413 42.433 42.059 -0.065 0.000 1.118 272 L HN 0.841 nan 8.230 nan 0.000 0.494 273 T N -4.490 110.224 114.554 0.267 0.000 3.014 273 T HA -0.049 4.303 4.350 0.003 0.000 0.250 273 T C 1.421 176.247 174.700 0.212 0.000 1.060 273 T CA 0.421 62.661 62.100 0.233 0.000 1.040 273 T CB -0.098 68.898 68.868 0.213 0.000 0.971 273 T HN 0.743 nan 8.240 nan 0.000 0.497 274 T N 0.281 114.896 114.554 0.100 0.000 3.118 274 T HA 0.198 4.550 4.350 0.003 0.000 0.260 274 T C 0.491 175.214 174.700 0.037 0.000 1.139 274 T CA -0.095 62.014 62.100 0.015 0.000 1.085 274 T CB -0.478 68.327 68.868 -0.104 0.000 0.934 274 T HN 0.795 nan 8.240 nan 0.000 0.518 275 K N -0.207 120.248 120.400 0.092 0.000 2.555 275 K HA 0.475 4.797 4.320 0.003 0.000 0.279 275 K C -1.481 175.187 176.600 0.114 0.000 0.986 275 K CA -1.226 55.115 56.287 0.089 0.000 0.880 275 K CB 1.708 34.240 32.500 0.054 0.000 1.474 275 K HN -0.091 nan 8.250 nan 0.000 0.433 276 K N 1.961 122.416 120.400 0.092 0.000 2.349 276 K HA 0.192 4.514 4.320 0.003 0.000 0.288 276 K C -0.956 175.736 176.600 0.153 0.000 1.058 276 K CA -0.527 55.834 56.287 0.124 0.000 0.953 276 K CB 0.901 33.438 32.500 0.060 0.000 0.997 276 K HN 0.439 nan 8.250 nan 0.000 0.477 277 V N 3.380 123.422 119.914 0.214 0.000 2.532 277 V HA 0.334 4.455 4.120 0.003 0.000 0.295 277 V C 0.126 176.216 176.094 -0.008 0.000 1.041 277 V CA -0.923 61.425 62.300 0.080 0.000 0.926 277 V CB 1.485 33.295 31.823 -0.023 0.000 0.992 277 V HN 0.908 nan 8.190 nan 0.000 0.457 278 A N 4.144 126.950 122.820 -0.023 0.000 2.990 278 A HA 0.276 4.598 4.320 0.003 0.000 0.282 278 A C 1.125 178.531 177.584 -0.298 0.000 1.688 278 A CA -0.182 51.808 52.037 -0.078 0.000 1.391 278 A CB -0.549 18.494 19.000 0.073 0.000 1.112 278 A HN 0.880 nan 8.150 nan 0.000 0.588 279 L N 2.107 123.157 121.223 -0.288 0.000 2.043 279 L HA -0.209 4.132 4.340 0.003 0.000 0.212 279 L C 2.398 179.095 176.870 -0.289 0.000 1.075 279 L CA 2.389 57.025 54.840 -0.340 0.000 0.752 279 L CB -0.454 41.434 42.059 -0.286 0.000 0.891 279 L HN 0.742 nan 8.230 nan 0.000 0.432 280 R N -1.101 119.281 120.500 -0.198 0.000 2.083 280 R HA -0.173 4.169 4.340 0.003 0.000 0.237 280 R C 2.238 178.437 176.300 -0.168 0.000 1.137 280 R CA 1.847 57.852 56.100 -0.158 0.000 0.951 280 R CB -0.290 29.946 30.300 -0.107 0.000 0.851 280 R HN 0.471 nan 8.270 nan 0.000 0.434 281 S N 0.574 116.179 115.700 -0.159 0.000 2.382 281 S HA -0.114 4.358 4.470 0.003 0.000 0.228 281 S C 1.877 176.372 174.600 -0.175 0.000 1.027 281 S CA 1.335 59.468 58.200 -0.111 0.000 0.991 281 S CB -0.185 63.047 63.200 0.054 0.000 0.823 281 S HN 0.303 nan 8.310 nan 0.000 0.469 282 I N 1.270 121.601 120.570 -0.399 0.000 2.179 282 I HA -0.202 3.970 4.170 0.003 0.000 0.242 282 I C 2.039 177.997 176.117 -0.266 0.000 1.088 282 I CA 1.299 62.346 61.300 -0.422 0.000 1.357 282 I CB -0.403 37.226 38.000 -0.618 0.000 1.051 282 I HN 0.252 nan 8.210 nan 0.000 0.409 283 I N 0.209 120.631 120.570 -0.248 0.000 2.252 283 I HA -0.230 3.942 4.170 0.003 0.000 0.245 283 I C 2.557 178.579 176.117 -0.158 0.000 1.102 283 I CA 1.166 62.347 61.300 -0.198 0.000 1.385 283 I CB -0.458 37.430 38.000 -0.187 0.000 1.064 283 I HN 0.219 nan 8.210 nan 0.000 0.414 284 E N 0.698 120.806 120.200 -0.153 0.000 2.077 284 E HA -0.281 4.071 4.350 0.003 0.000 0.193 284 E C 1.972 178.474 176.600 -0.163 0.000 0.989 284 E CA 1.223 57.544 56.400 -0.132 0.000 0.800 284 E CB -0.291 29.325 29.700 -0.140 0.000 0.746 284 E HN 0.561 nan 8.360 nan 0.000 0.452 285 E N 0.637 120.699 120.200 -0.230 0.000 2.077 285 E HA -0.192 4.160 4.350 0.003 0.000 0.193 285 E C 2.221 178.498 176.600 -0.537 0.000 0.989 285 E CA 0.709 56.897 56.400 -0.354 0.000 0.800 285 E CB -0.040 29.492 29.700 -0.280 0.000 0.746 285 E HN 0.085 nan 8.360 nan 0.000 0.452 286 L N 1.025 122.038 121.223 -0.350 0.000 2.046 286 L HA -0.142 4.200 4.340 0.003 0.000 0.208 286 L C 2.198 179.041 176.870 -0.046 0.000 1.077 286 L CA 1.489 56.217 54.840 -0.187 0.000 0.747 286 L CB -0.398 41.598 42.059 -0.104 0.000 0.896 286 L HN 0.216 nan 8.230 nan 0.000 0.432 287 L N -2.129 119.078 121.223 -0.026 0.000 2.083 287 L HA -0.229 4.113 4.340 0.003 0.000 0.209 287 L C 2.372 179.319 176.870 0.127 0.000 1.083 287 L CA 1.510 56.387 54.840 0.062 0.000 0.752 287 L CB -0.771 41.317 42.059 0.049 0.000 0.899 287 L HN 0.507 nan 8.230 nan 0.000 0.433 288 W N 0.662 121.867 121.300 -0.159 0.000 2.358 288 W HA -0.210 4.452 4.660 0.004 0.000 0.303 288 W C 2.253 178.727 176.519 -0.075 0.000 1.208 288 W CA 1.241 58.505 57.345 -0.135 0.000 1.274 288 W CB -0.272 29.055 29.460 -0.221 0.000 1.138 288 W HN -0.021 nan 8.180 nan 0.000 0.515 289 F N 0.559 120.470 119.950 -0.065 0.000 2.095 289 F HA -0.214 4.314 4.527 0.002 0.000 0.298 289 F C 2.322 177.947 175.800 -0.291 0.000 1.104 289 F CA 1.494 59.204 58.000 -0.484 0.000 1.232 289 F CB -1.607 36.893 39.000 -0.834 0.000 0.987 289 F HN -0.141 nan 8.300 nan 0.000 0.475 290 I N 0.471 121.155 120.570 0.190 0.000 2.226 290 I HA -0.300 3.872 4.170 0.003 0.000 0.245 290 I C 2.347 178.570 176.117 0.176 0.000 1.100 290 I CA 1.585 63.061 61.300 0.293 0.000 1.374 290 I CB -0.513 37.653 38.000 0.277 0.000 1.057 290 I HN 0.150 nan 8.210 nan 0.000 0.413 291 K N 1.184 121.647 120.400 0.105 0.000 2.525 291 K HA 0.098 4.420 4.320 0.003 0.000 0.192 291 K C 1.261 177.895 176.600 0.057 0.000 1.029 291 K CA 0.906 57.244 56.287 0.085 0.000 1.029 291 K CB 0.001 32.554 32.500 0.088 0.000 0.814 291 K HN 0.322 nan 8.250 nan 0.000 0.503 292 G N 0.991 109.790 108.800 -0.002 0.000 2.136 292 G HA2 -0.293 3.669 3.960 0.003 0.000 0.242 292 G HA3 -0.293 3.669 3.960 0.003 0.000 0.242 292 G C -0.043 174.810 174.900 -0.078 0.000 0.989 292 G CA 0.311 45.411 45.100 -0.000 0.000 0.682 292 G HN 0.468 nan 8.290 nan 0.000 0.522 293 S N -0.212 115.294 115.700 -0.323 0.000 2.584 293 S HA 0.605 5.077 4.470 0.003 0.000 0.273 293 S C 1.455 175.680 174.600 -0.624 0.000 1.311 293 S CA 1.050 59.013 58.200 -0.396 0.000 1.034 293 S CB 0.961 63.895 63.200 -0.444 0.000 0.939 293 S HN 1.179 nan 8.310 nan 0.000 0.513 294 T N 0.799 115.209 114.554 -0.240 0.000 3.145 294 T HA 0.274 4.626 4.350 0.003 0.000 0.281 294 T C -0.030 174.708 174.700 0.063 0.000 1.003 294 T CA -0.565 61.423 62.100 -0.186 0.000 0.901 294 T CB -0.316 68.487 68.868 -0.109 0.000 1.112 294 T HN 0.440 nan 8.240 nan 0.000 0.535 295 N N 1.405 120.222 118.700 0.195 0.000 2.485 295 N HA 0.393 5.134 4.740 0.003 0.000 0.243 295 N C 1.380 177.145 175.510 0.426 0.000 0.987 295 N CA -0.239 52.961 53.050 0.249 0.000 0.940 295 N CB 1.239 39.825 38.487 0.165 0.000 1.122 295 N HN 0.295 nan 8.380 nan 0.000 0.509 296 G N 2.984 111.977 108.800 0.322 0.000 2.471 296 G HA2 -0.226 3.735 3.960 0.003 0.000 0.219 296 G HA3 -0.226 3.735 3.960 0.003 0.000 0.219 296 G C 1.242 176.096 174.900 -0.077 0.000 1.125 296 G CA 0.200 45.381 45.100 0.136 0.000 0.775 296 G HN 0.591 nan 8.290 nan 0.000 0.548 297 N N 1.399 120.101 118.700 0.003 0.000 2.289 297 N HA -0.095 4.647 4.740 0.003 0.000 0.184 297 N C 1.348 176.848 175.510 -0.016 0.000 1.016 297 N CA 1.207 54.233 53.050 -0.039 0.000 0.872 297 N CB -0.148 38.374 38.487 0.058 0.000 0.973 297 N HN 0.248 nan 8.380 nan 0.000 0.433 298 D N 0.826 121.266 120.400 0.068 0.000 2.218 298 D HA -0.051 4.590 4.640 0.003 0.000 0.204 298 D C 2.106 178.357 176.300 -0.082 0.000 0.976 298 D CA 0.452 54.500 54.000 0.080 0.000 0.853 298 D CB -0.085 40.886 40.800 0.285 0.000 0.939 298 D HN 0.294 nan 8.370 nan 0.000 0.481 299 L N -0.125 120.935 121.223 -0.273 0.000 2.127 299 L HA 0.020 4.362 4.340 0.003 0.000 0.203 299 L C 2.445 179.175 176.870 -0.234 0.000 1.080 299 L CA 0.294 54.908 54.840 -0.377 0.000 0.768 299 L CB -0.202 41.473 42.059 -0.641 0.000 0.924 299 L HN -0.015 nan 8.230 nan 0.000 0.444 300 L N 0.042 121.136 121.223 -0.215 0.000 2.042 300 L HA -0.215 4.127 4.340 0.003 0.000 0.210 300 L C 2.816 179.622 176.870 -0.107 0.000 1.076 300 L CA 1.242 55.981 54.840 -0.168 0.000 0.749 300 L CB -0.777 41.161 42.059 -0.201 0.000 0.893 300 L HN 0.254 nan 8.230 nan 0.000 0.432 301 A N -0.200 122.571 122.820 -0.082 0.000 2.076 301 A HA -0.180 4.142 4.320 0.003 0.000 0.220 301 A C 1.981 179.535 177.584 -0.050 0.000 1.160 301 A CA 1.422 53.431 52.037 -0.046 0.000 0.653 301 A CB -0.284 18.705 19.000 -0.019 0.000 0.801 301 A HN 0.370 nan 8.150 nan 0.000 0.455 302 K N -0.663 119.693 120.400 -0.073 0.000 2.493 302 K HA 0.152 4.474 4.320 0.003 0.000 0.207 302 K C -0.487 176.066 176.600 -0.078 0.000 1.033 302 K CA 0.172 56.416 56.287 -0.070 0.000 1.161 302 K CB -0.060 32.393 32.500 -0.078 0.000 0.873 302 K HN 0.616 nan 8.250 nan 0.000 0.491 303 N N -0.133 118.520 118.700 -0.078 0.000 2.754 303 N HA -0.158 4.584 4.740 0.003 0.000 0.248 303 N C -1.284 174.175 175.510 -0.086 0.000 1.093 303 N CA 0.327 53.334 53.050 -0.072 0.000 0.699 303 N CB -1.217 37.238 38.487 -0.054 0.000 1.016 303 N HN -0.079 nan 8.380 nan 0.000 0.552 304 V N 0.459 120.303 119.914 -0.117 0.000 2.444 304 V HA 0.339 4.461 4.120 0.003 0.000 0.294 304 V C 0.880 176.883 176.094 -0.153 0.000 1.022 304 V CA -0.514 61.708 62.300 -0.130 0.000 0.850 304 V CB 1.821 33.545 31.823 -0.165 0.000 0.992 304 V HN 0.239 nan 8.190 nan 0.000 0.426 305 R N 3.386 123.807 120.500 -0.131 0.000 2.543 305 R HA 0.264 4.606 4.340 0.003 0.000 0.323 305 R C 1.599 177.805 176.300 -0.156 0.000 1.002 305 R CA 0.003 56.025 56.100 -0.130 0.000 1.106 305 R CB 0.325 30.566 30.300 -0.098 0.000 1.280 305 R HN 0.878 nan 8.270 nan 0.000 0.549 306 I N -3.009 117.433 120.570 -0.213 0.000 2.493 306 I HA -0.076 4.095 4.170 0.003 0.000 0.254 306 I C 0.984 176.812 176.117 -0.481 0.000 1.160 306 I CA 1.314 62.388 61.300 -0.376 0.000 1.445 306 I CB -0.097 37.628 38.000 -0.460 0.000 1.086 306 I HN 0.102 nan 8.210 nan 0.000 0.433 307 W N 1.462 122.662 121.300 -0.167 0.000 3.239 307 W HA 0.254 4.916 4.660 0.004 0.000 0.348 307 W C 2.231 178.709 176.519 -0.068 0.000 1.183 307 W CA -0.423 56.857 57.345 -0.109 0.000 1.819 307 W CB 0.276 29.660 29.460 -0.127 0.000 1.091 307 W HN 0.162 nan 8.180 nan 0.000 0.629 308 E N 0.993 121.237 120.200 0.073 0.000 2.077 308 E HA -0.206 4.146 4.350 0.003 0.000 0.193 308 E C 1.863 178.568 176.600 0.176 0.000 0.989 308 E CA 1.289 57.753 56.400 0.107 0.000 0.800 308 E CB -0.217 29.491 29.700 0.012 0.000 0.746 308 E HN 0.297 nan 8.360 nan 0.000 0.452 309 L N 0.438 121.686 121.223 0.041 0.000 2.217 309 L HA -0.093 4.248 4.340 0.003 0.000 0.211 309 L C 1.640 178.446 176.870 -0.107 0.000 1.107 309 L CA 0.893 55.726 54.840 -0.012 0.000 0.783 309 L CB -0.266 41.747 42.059 -0.076 0.000 0.919 309 L HN 0.137 nan 8.230 nan 0.000 0.442 310 N N -0.331 118.290 118.700 -0.131 0.000 2.467 310 N HA -0.033 4.709 4.740 0.003 0.000 0.184 310 N C 1.530 177.061 175.510 0.035 0.000 1.106 310 N CA 0.687 53.519 53.050 -0.363 0.000 0.892 310 N CB 0.222 38.635 38.487 -0.123 0.000 0.969 310 N HN 0.239 nan 8.380 nan 0.000 0.454 311 G N -0.491 108.410 108.800 0.168 0.000 3.159 311 G HA2 0.097 4.059 3.960 0.003 0.000 0.232 311 G HA3 0.097 4.059 3.960 0.003 0.000 0.232 311 G C 0.434 175.253 174.900 -0.134 0.000 1.116 311 G CA -0.348 44.836 45.100 0.140 0.000 0.767 311 G HN 0.081 nan 8.290 nan 0.000 0.547 312 R N -0.026 120.474 120.500 -0.000 0.000 2.594 312 R HA 0.257 4.599 4.340 0.003 0.000 0.272 312 R C 1.685 178.011 176.300 0.044 0.000 1.074 312 R CA -0.549 55.530 56.100 -0.034 0.000 1.105 312 R CB 0.761 31.105 30.300 0.073 0.000 1.008 312 R HN 0.073 nan 8.270 nan 0.000 0.472 313 R N 2.048 122.547 120.500 -0.003 0.000 2.113 313 R HA -0.228 4.113 4.340 0.003 0.000 0.244 313 R C 1.524 177.866 176.300 0.069 0.000 1.142 313 R CA 2.610 58.727 56.100 0.028 0.000 0.953 313 R CB -0.387 29.922 30.300 0.015 0.000 0.860 313 R HN 0.816 nan 8.270 nan 0.000 0.438 314 D N -0.880 119.571 120.400 0.085 0.000 2.183 314 D HA -0.190 4.451 4.640 0.003 0.000 0.203 314 D C 1.912 178.287 176.300 0.125 0.000 0.969 314 D CA 0.931 54.984 54.000 0.087 0.000 0.842 314 D CB -0.693 40.154 40.800 0.078 0.000 0.957 314 D HN 0.369 nan 8.370 nan 0.000 0.484 315 F N 1.261 121.240 119.950 0.049 0.000 2.146 315 F HA 0.027 4.555 4.527 0.002 0.000 0.298 315 F C 2.219 178.095 175.800 0.127 0.000 1.096 315 F CA 0.978 59.025 58.000 0.078 0.000 1.275 315 F CB -0.214 38.834 39.000 0.080 0.000 1.008 315 F HN -0.132 nan 8.300 nan 0.000 0.480 316 L N -0.090 121.215 121.223 0.137 0.000 2.017 316 L HA -0.226 4.116 4.340 0.003 0.000 0.208 316 L C 2.181 179.096 176.870 0.076 0.000 1.073 316 L CA 1.545 56.477 54.840 0.153 0.000 0.745 316 L CB -0.872 41.288 42.059 0.169 0.000 0.894 316 L HN 0.057 nan 8.230 nan 0.000 0.432 317 D N -0.021 120.395 120.400 0.026 0.000 2.144 317 D HA -0.197 4.444 4.640 0.003 0.000 0.199 317 D C 2.116 178.369 176.300 -0.078 0.000 0.984 317 D CA 0.958 54.948 54.000 -0.017 0.000 0.834 317 D CB -0.159 40.640 40.800 -0.001 0.000 0.955 317 D HN 0.184 nan 8.370 nan 0.000 0.465 318 K N 0.847 121.184 120.400 -0.105 0.000 2.147 318 K HA -0.109 4.213 4.320 0.003 0.000 0.205 318 K C 0.348 176.817 176.600 -0.218 0.000 1.049 318 K CA 0.909 57.112 56.287 -0.139 0.000 0.936 318 K CB 0.023 32.456 32.500 -0.113 0.000 0.722 318 K HN 0.012 nan 8.250 nan 0.000 0.446 319 N N -0.671 117.847 118.700 -0.303 0.000 2.275 319 N HA 0.156 4.897 4.740 0.003 0.000 0.236 319 N C 0.057 175.206 175.510 -0.602 0.000 1.154 319 N CA 0.596 53.430 53.050 -0.359 0.000 0.866 319 N CB 1.302 39.593 38.487 -0.327 0.000 1.093 319 N HN 0.353 nan 8.380 nan 0.000 0.515 320 G N -0.090 108.440 108.800 -0.450 0.000 2.157 320 G HA2 -0.281 3.680 3.960 0.003 0.000 0.248 320 G HA3 -0.281 3.680 3.960 0.003 0.000 0.248 320 G C -0.054 174.519 174.900 -0.545 0.000 0.979 320 G CA -0.293 44.509 45.100 -0.497 0.000 0.650 320 G HN 0.315 nan 8.290 nan 0.000 0.529 321 F N 2.248 122.145 119.950 -0.089 0.000 2.894 321 F HA 0.316 4.845 4.527 0.003 0.000 0.310 321 F C 2.113 177.889 175.800 -0.040 0.000 1.204 321 F CA 0.359 58.324 58.000 -0.057 0.000 1.290 321 F CB -0.029 38.940 39.000 -0.051 0.000 1.317 321 F HN 0.156 nan 8.300 nan 0.000 0.545 322 T N -4.602 109.981 114.554 0.050 0.000 2.915 322 T HA -0.114 4.238 4.350 0.003 0.000 0.269 322 T C 1.462 176.190 174.700 0.047 0.000 1.071 322 T CA 1.514 63.634 62.100 0.033 0.000 1.132 322 T CB -0.595 68.268 68.868 -0.009 0.000 0.878 322 T HN 0.459 nan 8.240 nan 0.000 0.479 323 D N 0.799 121.234 120.400 0.060 0.000 2.339 323 D HA 0.200 4.842 4.640 0.003 0.000 0.217 323 D C 1.033 177.378 176.300 0.074 0.000 1.050 323 D CA -0.298 53.736 54.000 0.056 0.000 0.856 323 D CB -0.138 40.688 40.800 0.043 0.000 0.922 323 D HN 0.170 nan 8.370 nan 0.000 0.518 324 R N 0.852 121.414 120.500 0.102 0.000 2.308 324 R HA 0.347 4.689 4.340 0.003 0.000 0.305 324 R C 0.033 176.366 176.300 0.056 0.000 1.053 324 R CA -0.342 55.809 56.100 0.085 0.000 0.957 324 R CB 1.145 31.500 30.300 0.092 0.000 1.022 324 R HN 0.555 nan 8.270 nan 0.000 0.461 325 E N 1.872 122.102 120.200 0.050 0.000 2.415 325 E HA -0.082 4.270 4.350 0.003 0.000 0.262 325 E C -0.538 176.070 176.600 0.012 0.000 1.038 325 E CA -0.038 56.391 56.400 0.049 0.000 0.921 325 E CB 0.675 30.428 29.700 0.088 0.000 0.950 325 E HN 0.370 nan 8.360 nan 0.000 0.438 326 E N 2.216 122.405 120.200 -0.018 0.000 2.452 326 E HA -0.167 4.185 4.350 0.003 0.000 0.261 326 E C -0.477 176.048 176.600 -0.125 0.000 0.987 326 E CA 0.240 56.543 56.400 -0.162 0.000 0.926 326 E CB 0.164 29.742 29.700 -0.204 0.000 0.934 326 E HN 0.628 nan 8.360 nan 0.000 0.452 327 H N 1.205 120.314 119.070 0.065 0.000 3.211 327 H HA -0.206 4.351 4.556 0.003 0.000 0.240 327 H C -0.512 174.842 175.328 0.043 0.000 1.148 327 H CA 1.156 57.242 56.048 0.064 0.000 1.160 327 H CB -1.375 28.430 29.762 0.071 0.000 1.232 327 H HN 0.541 nan 8.280 nan 0.000 0.321 328 D N 1.188 121.627 120.400 0.065 0.000 2.374 328 D HA 0.174 4.815 4.640 0.003 0.000 0.240 328 D C 1.275 177.547 176.300 -0.047 0.000 1.229 328 D CA -0.292 53.721 54.000 0.020 0.000 0.895 328 D CB 0.155 40.957 40.800 0.004 0.000 1.046 328 D HN 0.342 nan 8.370 nan 0.000 0.498 329 L N 3.023 124.210 121.223 -0.059 0.000 2.599 329 L HA 0.217 4.559 4.340 0.003 0.000 0.230 329 L C 1.579 178.230 176.870 -0.364 0.000 1.141 329 L CA 0.315 55.054 54.840 -0.168 0.000 0.877 329 L CB -0.598 41.399 42.059 -0.103 0.000 1.009 329 L HN 0.636 nan 8.230 nan 0.000 0.447 330 G N 0.946 109.488 108.800 -0.430 0.000 2.681 330 G HA2 -0.207 3.755 3.960 0.003 0.000 0.220 330 G HA3 -0.207 3.755 3.960 0.003 0.000 0.220 330 G C -2.544 171.602 174.900 -1.257 0.000 1.353 330 G CA -0.461 44.118 45.100 -0.868 0.000 0.872 330 G HN 0.038 nan 8.290 nan 0.000 0.557 331 P HA 0.303 nan 4.420 nan 0.000 0.230 331 P C 0.791 177.749 177.300 -0.570 0.000 1.791 331 P CA -0.035 62.313 63.100 -1.253 0.000 1.020 331 P CB -0.907 30.079 31.700 -1.190 0.000 1.977 332 I N -2.689 117.577 120.570 -0.507 0.000 3.653 332 I HA 0.198 4.370 4.170 0.003 0.000 0.268 332 I C 1.636 177.539 176.117 -0.357 0.000 1.287 332 I CA -0.929 60.091 61.300 -0.466 0.000 0.839 332 I CB -0.406 37.308 38.000 -0.476 0.000 1.644 332 I HN -0.101 nan 8.210 nan 0.000 0.767 333 Y N 1.305 121.377 120.300 -0.381 0.000 2.003 333 Y HA -0.287 4.264 4.550 0.002 0.000 0.261 333 Y C 2.668 178.137 175.900 -0.717 0.000 1.211 333 Y CA 2.385 60.139 58.100 -0.576 0.000 1.098 333 Y CB -1.579 36.238 38.460 -1.071 0.000 0.925 333 Y HN 0.745 nan 8.280 nan 0.000 0.498 334 G N -1.426 107.085 108.800 -0.481 0.000 2.408 334 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 334 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 334 G C 1.546 176.396 174.900 -0.084 0.000 1.150 334 G CA 0.761 45.629 45.100 -0.387 0.000 0.776 334 G HN 0.444 nan 8.290 nan 0.000 0.542 335 F N 1.166 120.997 119.950 -0.197 0.000 2.171 335 F HA -0.054 4.474 4.527 0.003 0.000 0.300 335 F C 2.801 178.595 175.800 -0.011 0.000 1.090 335 F CA 1.590 59.544 58.000 -0.077 0.000 1.293 335 F CB 0.135 39.010 39.000 -0.208 0.000 1.013 335 F HN 0.073 nan 8.300 nan 0.000 0.486 336 Q N -0.689 119.164 119.800 0.087 0.000 2.123 336 Q HA -0.170 4.172 4.340 0.003 0.000 0.199 336 Q C 2.063 178.235 176.000 0.287 0.000 0.966 336 Q CA 1.347 57.237 55.803 0.145 0.000 0.845 336 Q CB -0.968 27.899 28.738 0.214 0.000 0.907 336 Q HN 0.525 nan 8.270 nan 0.000 0.439 337 W N 1.293 122.602 121.300 0.015 0.000 2.374 337 W HA -0.083 4.577 4.660 0.001 0.000 0.288 337 W C 1.873 178.338 176.519 -0.090 0.000 1.218 337 W CA 0.750 58.105 57.345 0.016 0.000 1.245 337 W CB -0.114 29.399 29.460 0.089 0.000 1.126 337 W HN 0.148 nan 8.180 nan 0.000 0.545 338 R N -1.859 118.639 120.500 -0.004 0.000 2.344 338 R HA 0.112 4.454 4.340 0.003 0.000 0.209 338 R C 0.342 176.225 176.300 -0.695 0.000 0.886 338 R CA 0.650 56.537 56.100 -0.356 0.000 1.040 338 R CB -0.383 29.613 30.300 -0.507 0.000 1.114 338 R HN 0.287 nan 8.270 nan 0.000 0.547 339 H N -0.824 118.059 119.070 -0.311 0.000 2.750 339 H HA 0.161 4.717 4.556 0.000 0.000 0.239 339 H C -0.664 174.372 175.328 -0.487 0.000 1.210 339 H CA -0.932 54.809 56.048 -0.512 0.000 0.936 339 H CB -0.206 28.981 29.762 -0.958 0.000 2.074 339 H HN -0.080 nan 8.280 nan 0.000 0.622 340 F N 2.386 122.186 119.950 -0.249 0.000 2.593 340 F HA 0.253 4.781 4.527 0.001 0.000 0.393 340 F C 1.436 177.195 175.800 -0.068 0.000 1.037 340 F CA 1.964 59.889 58.000 -0.126 0.000 1.195 340 F CB 0.275 39.237 39.000 -0.063 0.000 1.034 340 F HN 0.556 nan 8.300 nan 0.000 0.552 341 G N 3.385 112.134 108.800 -0.085 0.000 2.195 341 G HA2 -0.073 3.889 3.960 0.003 0.000 0.224 341 G HA3 -0.073 3.889 3.960 0.003 0.000 0.224 341 G C 0.188 175.126 174.900 0.064 0.000 0.990 341 G CA -0.168 44.961 45.100 0.048 0.000 0.639 341 G HN 1.248 nan 8.290 nan 0.000 0.514 342 A N 0.281 123.135 122.820 0.056 0.000 2.386 342 A HA 0.609 4.930 4.320 0.003 0.000 0.248 342 A C 0.482 178.224 177.584 0.264 0.000 1.082 342 A CA 0.620 52.746 52.037 0.148 0.000 0.789 342 A CB 0.391 19.441 19.000 0.083 0.000 1.025 342 A HN 0.680 nan 8.150 nan 0.000 0.490 343 E N 1.181 121.517 120.200 0.226 0.000 2.217 343 E HA 0.146 4.498 4.350 0.003 0.000 0.279 343 E C -1.198 175.540 176.600 0.231 0.000 1.068 343 E CA -0.167 56.343 56.400 0.184 0.000 0.882 343 E CB 0.197 29.970 29.700 0.121 0.000 1.039 343 E HN 0.550 nan 8.360 nan 0.000 0.418 344 Y N 5.225 125.501 120.300 -0.041 0.000 2.442 344 Y HA 0.059 4.611 4.550 0.003 0.000 0.330 344 Y C 0.172 176.052 175.900 -0.033 0.000 1.129 344 Y CA 0.324 58.282 58.100 -0.236 0.000 1.365 344 Y CB 0.509 38.591 38.460 -0.629 0.000 1.233 344 Y HN 0.616 nan 8.280 nan 0.000 0.529 345 L N 2.985 123.946 121.223 -0.437 0.000 2.738 345 L HA 0.270 4.612 4.340 0.003 0.000 0.178 345 L C -0.289 176.305 176.870 -0.459 0.000 1.281 345 L CA 0.030 54.694 54.840 -0.293 0.000 0.864 345 L CB 0.033 41.983 42.059 -0.182 0.000 1.224 345 L HN 0.630 nan 8.230 nan 0.000 0.520 346 D N -1.612 118.460 120.400 -0.547 0.000 2.752 346 D HA 0.150 4.792 4.640 0.003 0.000 0.313 346 D C 0.405 176.471 176.300 -0.390 0.000 1.225 346 D CA -0.660 53.083 54.000 -0.429 0.000 0.976 346 D CB 0.475 41.198 40.800 -0.129 0.000 1.443 346 D HN 0.241 nan 8.370 nan 0.000 0.515 347 M N -0.880 118.599 119.600 -0.201 0.000 2.630 347 M HA 0.064 4.545 4.480 0.003 0.000 0.254 347 M C 0.080 176.263 176.300 -0.195 0.000 1.092 347 M CA 1.033 56.259 55.300 -0.123 0.000 1.087 347 M CB -0.355 32.158 32.600 -0.145 0.000 1.453 347 M HN 0.269 nan 8.290 nan 0.000 0.509 348 H N 0.756 119.809 119.070 -0.028 0.000 2.592 348 H HA 0.463 5.020 4.556 0.002 0.000 0.265 348 H C 0.861 176.102 175.328 -0.144 0.000 0.955 348 H CA 0.349 56.365 56.048 -0.053 0.000 1.175 348 H CB -0.129 29.604 29.762 -0.048 0.000 1.433 348 H HN 0.500 nan 8.280 nan 0.000 0.537 349 A N 1.231 123.942 122.820 -0.182 0.000 2.366 349 A HA 0.098 4.419 4.320 0.003 0.000 0.249 349 A C -0.034 177.181 177.584 -0.614 0.000 1.084 349 A CA -0.292 51.478 52.037 -0.444 0.000 0.794 349 A CB 0.280 18.878 19.000 -0.670 0.000 1.034 349 A HN 0.133 nan 8.150 nan 0.000 0.491 350 D N -0.213 119.866 120.400 -0.536 0.000 2.313 350 D HA 0.389 5.030 4.640 0.003 0.000 0.239 350 D C -0.796 175.183 176.300 -0.535 0.000 1.142 350 D CA 0.205 53.969 54.000 -0.394 0.000 0.847 350 D CB 0.250 40.935 40.800 -0.192 0.000 1.082 350 D HN 0.370 nan 8.370 nan 0.000 0.480 351 Y N 1.301 121.519 120.300 -0.137 0.000 2.636 351 Y HA 0.183 4.734 4.550 0.003 0.000 0.260 351 Y C 0.763 176.557 175.900 -0.177 0.000 1.177 351 Y CA -0.490 57.450 58.100 -0.268 0.000 1.209 351 Y CB 0.080 38.134 38.460 -0.677 0.000 1.166 351 Y HN 0.170 nan 8.280 nan 0.000 0.531 352 T N 0.641 115.230 114.554 0.059 0.000 2.867 352 T HA 0.310 4.662 4.350 0.003 0.000 0.297 352 T C 1.361 176.129 174.700 0.114 0.000 0.989 352 T CA 1.050 63.225 62.100 0.126 0.000 1.159 352 T CB 0.398 69.310 68.868 0.073 0.000 0.928 352 T HN 0.728 nan 8.240 nan 0.000 0.538 353 G N 2.458 111.348 108.800 0.151 0.000 2.162 353 G HA2 -0.229 3.732 3.960 0.003 0.000 0.260 353 G HA3 -0.229 3.732 3.960 0.003 0.000 0.260 353 G C 0.076 175.049 174.900 0.122 0.000 0.976 353 G CA -0.159 45.008 45.100 0.113 0.000 0.655 353 G HN 0.590 nan 8.290 nan 0.000 0.533 354 K N 0.675 121.178 120.400 0.171 0.000 2.159 354 K HA 0.656 4.978 4.320 0.003 0.000 0.266 354 K C 0.933 177.636 176.600 0.172 0.000 0.975 354 K CA 0.323 56.702 56.287 0.154 0.000 0.865 354 K CB 1.253 33.853 32.500 0.166 0.000 1.087 354 K HN 1.480 nan 8.250 nan 0.000 0.446 355 G N 1.948 110.814 108.800 0.111 0.000 2.750 355 G HA2 -0.266 3.695 3.960 0.003 0.000 0.228 355 G HA3 -0.266 3.695 3.960 0.003 0.000 0.228 355 G C -0.506 174.438 174.900 0.073 0.000 1.367 355 G CA -0.718 44.434 45.100 0.086 0.000 0.871 355 G HN 0.523 nan 8.290 nan 0.000 0.560 356 I N 0.706 121.318 120.570 0.069 0.000 2.321 356 I HA 0.245 4.417 4.170 0.003 0.000 0.291 356 I C -0.300 175.805 176.117 -0.020 0.000 0.998 356 I CA -0.432 60.885 61.300 0.028 0.000 1.227 356 I CB 1.699 39.712 38.000 0.022 0.000 1.368 356 I HN 0.464 nan 8.210 nan 0.000 0.466 357 D N 6.415 126.784 120.400 -0.051 0.000 2.483 357 D HA 0.084 4.725 4.640 0.003 0.000 0.220 357 D C 0.939 177.201 176.300 -0.064 0.000 1.173 357 D CA 0.156 54.105 54.000 -0.085 0.000 0.964 357 D CB 0.721 41.472 40.800 -0.082 0.000 1.046 357 D HN 0.510 nan 8.370 nan 0.000 0.517 358 Q N 1.614 121.375 119.800 -0.065 0.000 2.079 358 Q HA -0.149 4.193 4.340 0.003 0.000 0.200 358 Q C 1.760 177.700 176.000 -0.100 0.000 0.974 358 Q CA 0.784 56.521 55.803 -0.109 0.000 0.840 358 Q CB 0.222 28.866 28.738 -0.156 0.000 0.898 358 Q HN 0.423 nan 8.270 nan 0.000 0.430 359 L N 0.769 121.962 121.223 -0.051 0.000 2.017 359 L HA -0.113 4.228 4.340 0.003 0.000 0.208 359 L C 2.197 179.059 176.870 -0.013 0.000 1.073 359 L CA 2.026 56.854 54.840 -0.020 0.000 0.745 359 L CB -0.718 41.393 42.059 0.087 0.000 0.894 359 L HN 0.114 nan 8.230 nan 0.000 0.432 360 A N -0.923 121.890 122.820 -0.011 0.000 1.902 360 A HA -0.263 4.059 4.320 0.003 0.000 0.217 360 A C 2.333 179.897 177.584 -0.032 0.000 1.181 360 A CA 1.797 53.825 52.037 -0.015 0.000 0.623 360 A CB -0.726 18.266 19.000 -0.014 0.000 0.818 360 A HN 0.623 nan 8.150 nan 0.000 0.443 361 E N -0.463 119.710 120.200 -0.045 0.000 2.072 361 E HA -0.164 4.188 4.350 0.003 0.000 0.191 361 E C 1.787 178.354 176.600 -0.055 0.000 0.985 361 E CA 1.250 57.619 56.400 -0.051 0.000 0.801 361 E CB -0.108 29.555 29.700 -0.063 0.000 0.750 361 E HN 0.465 nan 8.360 nan 0.000 0.452 362 I N 1.226 121.758 120.570 -0.063 0.000 2.252 362 I HA -0.224 3.947 4.170 0.003 0.000 0.245 362 I C 2.415 178.489 176.117 -0.071 0.000 1.102 362 I CA 1.038 62.306 61.300 -0.052 0.000 1.385 362 I CB -0.945 37.039 38.000 -0.027 0.000 1.064 362 I HN 0.255 nan 8.210 nan 0.000 0.414 363 I N 0.798 121.318 120.570 -0.083 0.000 2.208 363 I HA -0.339 3.833 4.170 0.003 0.000 0.245 363 I C 2.221 178.291 176.117 -0.078 0.000 1.097 363 I CA 1.602 62.837 61.300 -0.108 0.000 1.363 363 I CB -0.481 37.474 38.000 -0.075 0.000 1.051 363 I HN 0.268 nan 8.210 nan 0.000 0.413 364 N N 0.549 119.217 118.700 -0.054 0.000 2.188 364 N HA -0.180 4.562 4.740 0.003 0.000 0.184 364 N C 1.984 177.468 175.510 -0.044 0.000 1.018 364 N CA 0.987 54.011 53.050 -0.043 0.000 0.858 364 N CB -0.049 38.418 38.487 -0.033 0.000 0.989 364 N HN 0.121 nan 8.380 nan 0.000 0.426 365 R N 0.094 120.567 120.500 -0.046 0.000 2.115 365 R HA 0.058 4.399 4.340 0.003 0.000 0.226 365 R C 1.890 178.163 176.300 -0.044 0.000 1.100 365 R CA 0.741 56.817 56.100 -0.040 0.000 0.980 365 R CB -0.140 30.139 30.300 -0.035 0.000 0.875 365 R HN 0.293 nan 8.270 nan 0.000 0.445 366 I N 0.932 121.465 120.570 -0.061 0.000 2.264 366 I HA -0.315 3.856 4.170 0.003 0.000 0.248 366 I C 2.066 178.145 176.117 -0.063 0.000 1.111 366 I CA 1.535 62.791 61.300 -0.073 0.000 1.382 366 I CB -0.122 37.800 38.000 -0.130 0.000 1.060 366 I HN 0.156 nan 8.210 nan 0.000 0.418 367 K N 0.080 120.445 120.400 -0.058 0.000 2.025 367 K HA -0.131 4.191 4.320 0.003 0.000 0.207 367 K C 2.103 178.681 176.600 -0.037 0.000 1.049 367 K CA 2.044 58.304 56.287 -0.045 0.000 0.933 367 K CB -0.270 32.206 32.500 -0.041 0.000 0.714 367 K HN 0.468 nan 8.250 nan 0.000 0.438 368 T N -2.250 112.283 114.554 -0.034 0.000 3.044 368 T HA 0.027 4.379 4.350 0.003 0.000 0.255 368 T C 0.780 175.464 174.700 -0.027 0.000 1.073 368 T CA 0.371 62.455 62.100 -0.028 0.000 1.125 368 T CB 0.126 68.979 68.868 -0.025 0.000 0.908 368 T HN -0.061 nan 8.240 nan 0.000 0.480 369 N N 1.704 120.386 118.700 -0.030 0.000 2.697 369 N HA 0.327 5.069 4.740 0.003 0.000 0.253 369 N C -2.386 173.104 175.510 -0.034 0.000 1.604 369 N CA -1.978 51.055 53.050 -0.028 0.000 0.772 369 N CB 1.478 39.952 38.487 -0.022 0.000 1.267 369 N HN 0.007 nan 8.380 nan 0.000 0.510 370 P HA -0.048 nan 4.420 nan 0.000 0.222 370 P C 0.307 177.561 177.300 -0.076 0.000 1.147 370 P CA 0.969 64.033 63.100 -0.060 0.000 0.790 370 P CB 0.438 32.096 31.700 -0.069 0.000 0.780 371 N N 0.153 118.815 118.700 -0.063 0.000 2.398 371 N HA -0.030 4.712 4.740 0.003 0.000 0.188 371 N C 0.344 175.838 175.510 -0.026 0.000 1.122 371 N CA 0.242 53.254 53.050 -0.063 0.000 0.866 371 N CB -0.522 37.937 38.487 -0.047 0.000 0.970 371 N HN 0.291 nan 8.380 nan 0.000 0.462 372 D N 0.551 120.941 120.400 -0.016 0.000 2.449 372 D HA -0.032 4.610 4.640 0.003 0.000 0.236 372 D C 0.519 176.836 176.300 0.028 0.000 1.149 372 D CA 0.340 54.342 54.000 0.003 0.000 0.878 372 D CB 0.736 41.535 40.800 -0.003 0.000 1.198 372 D HN -0.001 nan 8.370 nan 0.000 0.446 373 R N 2.169 122.693 120.500 0.039 0.000 2.633 373 R HA 0.239 4.581 4.340 0.003 0.000 0.348 373 R C 0.096 176.431 176.300 0.057 0.000 1.100 373 R CA -0.182 55.960 56.100 0.069 0.000 1.068 373 R CB 0.475 30.818 30.300 0.072 0.000 1.351 373 R HN 0.228 nan 8.270 nan 0.000 0.575 374 R N 0.252 120.771 120.500 0.033 0.000 2.690 374 R HA 0.239 4.581 4.340 0.003 0.000 0.419 374 R C -0.407 175.880 176.300 -0.022 0.000 1.090 374 R CA -0.087 56.016 56.100 0.005 0.000 1.064 374 R CB 0.517 30.809 30.300 -0.013 0.000 1.391 374 R HN 0.023 nan 8.270 nan 0.000 0.586 375 L N 1.499 122.732 121.223 0.017 0.000 2.437 375 L HA 0.355 4.697 4.340 0.003 0.000 0.243 375 L C -0.341 176.507 176.870 -0.037 0.000 1.346 375 L CA 0.259 55.123 54.840 0.039 0.000 1.233 375 L CB -0.250 41.902 42.059 0.156 0.000 1.436 375 L HN 0.145 nan 8.230 nan 0.000 0.416 376 I N 0.564 121.015 120.570 -0.199 0.000 2.509 376 I HA 0.387 4.559 4.170 0.003 0.000 0.293 376 I C -0.492 175.255 176.117 -0.617 0.000 1.020 376 I CA -0.778 60.240 61.300 -0.470 0.000 1.088 376 I CB 2.666 40.382 38.000 -0.473 0.000 1.267 376 I HN -0.117 nan 8.210 nan 0.000 0.430 377 V N 5.289 124.602 119.914 -1.003 0.000 2.409 377 V HA 0.305 4.427 4.120 0.003 0.000 0.291 377 V C -0.598 174.955 176.094 -0.902 0.000 1.020 377 V CA -0.560 61.128 62.300 -1.019 0.000 0.848 377 V CB 1.663 32.603 31.823 -1.472 0.000 0.990 377 V HN 0.842 nan 8.190 nan 0.000 0.430 378 C N 3.889 122.903 119.300 -0.476 0.000 2.319 378 C HA 0.565 5.027 4.460 0.003 0.000 0.323 378 C C 1.423 176.540 174.990 0.213 0.000 1.277 378 C CA -0.095 58.820 59.018 -0.171 0.000 1.517 378 C CB 1.142 28.813 27.740 -0.114 0.000 2.206 378 C HN 0.947 nan 8.230 nan 0.000 0.486 379 S N 3.579 119.498 115.700 0.364 0.000 2.524 379 S HA 0.110 4.581 4.470 0.003 0.000 0.215 379 S C 0.481 175.275 174.600 0.325 0.000 0.986 379 S CA -0.326 58.106 58.200 0.388 0.000 0.911 379 S CB 0.035 63.478 63.200 0.404 0.000 0.805 379 S HN 0.888 nan 8.310 nan 0.000 0.501 380 W N 4.531 125.972 121.300 0.235 0.000 1.564 380 W HA 0.245 4.907 4.660 0.003 0.000 0.480 380 W C -0.288 176.351 176.519 0.200 0.000 0.699 380 W CA -0.465 56.986 57.345 0.176 0.000 1.985 380 W CB -0.515 29.050 29.460 0.176 0.000 1.738 380 W HN 0.106 nan 8.180 nan 0.000 0.218 381 N N 2.621 121.269 118.700 -0.086 0.000 2.482 381 N HA 0.011 4.752 4.740 0.003 0.000 0.242 381 N C 0.832 176.171 175.510 -0.286 0.000 1.100 381 N CA 0.073 53.037 53.050 -0.144 0.000 0.946 381 N CB 1.098 39.251 38.487 -0.558 0.000 1.227 381 N HN 0.084 nan 8.380 nan 0.000 0.508 382 V N 2.649 122.476 119.914 -0.146 0.000 2.469 382 V HA -0.202 3.920 4.120 0.003 0.000 0.251 382 V C 1.998 178.001 176.094 -0.152 0.000 1.064 382 V CA 1.647 63.845 62.300 -0.171 0.000 1.066 382 V CB -0.472 31.374 31.823 0.039 0.000 0.667 382 V HN 0.592 nan 8.190 nan 0.000 0.461 383 S N -0.421 115.206 115.700 -0.122 0.000 2.453 383 S HA -0.121 4.351 4.470 0.003 0.000 0.231 383 S C 1.454 175.969 174.600 -0.142 0.000 1.005 383 S CA 1.108 59.247 58.200 -0.103 0.000 0.949 383 S CB -0.185 62.972 63.200 -0.071 0.000 0.774 383 S HN 0.618 nan 8.310 nan 0.000 0.510 384 D N 0.665 120.934 120.400 -0.219 0.000 2.379 384 D HA 0.243 4.885 4.640 0.003 0.000 0.208 384 D C 1.620 177.768 176.300 -0.254 0.000 1.065 384 D CA -0.007 53.854 54.000 -0.232 0.000 0.848 384 D CB -0.052 40.579 40.800 -0.282 0.000 0.949 384 D HN 0.263 nan 8.370 nan 0.000 0.509 385 L N 1.095 122.139 121.223 -0.297 0.000 2.013 385 L HA -0.268 4.074 4.340 0.003 0.000 0.212 385 L C 2.810 179.584 176.870 -0.159 0.000 1.073 385 L CA 2.075 56.721 54.840 -0.324 0.000 0.753 385 L CB -0.716 41.102 42.059 -0.403 0.000 0.890 385 L HN 0.098 nan 8.230 nan 0.000 0.432 386 K N 0.692 121.032 120.400 -0.100 0.000 2.211 386 K HA -0.207 4.115 4.320 0.003 0.000 0.204 386 K C 1.963 178.612 176.600 0.082 0.000 1.047 386 K CA 1.884 58.159 56.287 -0.020 0.000 0.935 386 K CB -0.667 31.808 32.500 -0.040 0.000 0.728 386 K HN 0.455 nan 8.250 nan 0.000 0.452 387 K N -0.743 119.662 120.400 0.009 0.000 2.393 387 K HA 0.262 4.584 4.320 0.003 0.000 0.193 387 K C 0.376 176.905 176.600 -0.120 0.000 1.026 387 K CA -0.051 56.258 56.287 0.036 0.000 1.064 387 K CB 0.238 32.671 32.500 -0.113 0.000 0.833 387 K HN 0.384 nan 8.250 nan 0.000 0.521 388 M N 0.146 119.652 119.600 -0.157 0.000 2.277 388 M HA 0.222 4.704 4.480 0.003 0.000 0.350 388 M C 1.179 177.328 176.300 -0.252 0.000 1.180 388 M CA -0.355 54.767 55.300 -0.296 0.000 1.103 388 M CB 1.513 33.940 32.600 -0.288 0.000 1.577 388 M HN 0.021 nan 8.290 nan 0.000 0.459 389 A N 2.978 125.576 122.820 -0.369 0.000 1.948 389 A HA -0.003 4.319 4.320 0.003 0.000 0.220 389 A C 0.545 178.259 177.584 0.218 0.000 1.177 389 A CA 1.581 53.523 52.037 -0.159 0.000 0.636 389 A CB -0.015 18.953 19.000 -0.054 0.000 0.815 389 A HN 0.649 nan 8.150 nan 0.000 0.449 390 L N -1.198 120.086 121.223 0.101 0.000 2.526 390 L HA 0.520 4.861 4.340 0.003 0.000 0.263 390 L C -2.887 174.013 176.870 0.049 0.000 0.943 390 L CA -1.906 53.048 54.840 0.189 0.000 0.859 390 L CB 2.126 44.367 42.059 0.303 0.000 1.313 390 L HN -0.128 nan 8.230 nan 0.000 0.406 391 P HA 0.340 nan 4.420 nan 0.000 0.272 391 P C -2.730 174.617 177.300 0.078 0.000 1.230 391 P CA -1.265 61.821 63.100 -0.024 0.000 0.788 391 P CB -0.313 31.407 31.700 0.032 0.000 0.949 392 P HA 0.070 nan 4.420 nan 0.000 0.271 392 P C 0.252 177.782 177.300 0.382 0.000 1.216 392 P CA 0.036 63.077 63.100 -0.100 0.000 0.771 392 P CB 0.407 31.910 31.700 -0.328 0.000 0.864 393 C N 1.618 121.223 119.300 0.509 0.000 2.486 393 C HA -0.040 4.421 4.460 0.003 0.000 0.279 393 C C 1.320 176.628 174.990 0.530 0.000 1.302 393 C CA 0.635 59.962 59.018 0.515 0.000 1.720 393 C CB -1.834 26.244 27.740 0.562 0.000 2.030 393 C HN 0.693 nan 8.230 nan 0.000 0.490 394 H N -1.106 118.323 119.070 0.598 0.000 2.872 394 H HA 0.383 4.941 4.556 0.003 0.000 0.273 394 H C 0.575 176.276 175.328 0.621 0.000 1.205 394 H CA -0.557 55.797 56.048 0.510 0.000 1.342 394 H CB -0.197 29.826 29.762 0.435 0.000 1.469 394 H HN 0.246 nan 8.280 nan 0.000 0.487 395 C N 2.765 122.397 119.300 0.553 0.000 2.475 395 C HA 0.161 4.623 4.460 0.003 0.000 0.279 395 C C 0.360 175.708 174.990 0.597 0.000 1.322 395 C CA -0.026 59.319 59.018 0.545 0.000 1.734 395 C CB -0.910 27.065 27.740 0.391 0.000 2.005 395 C HN 0.804 nan 8.230 nan 0.000 0.495 396 F N 0.596 120.751 119.950 0.343 0.000 2.650 396 F HA 0.608 5.137 4.527 0.004 0.000 0.310 396 F C -1.484 174.460 175.800 0.239 0.000 1.112 396 F CA -1.570 56.550 58.000 0.200 0.000 0.986 396 F CB 1.173 40.228 39.000 0.092 0.000 1.285 396 F HN 0.175 nan 8.300 nan 0.000 0.440 397 F N 2.748 122.590 119.950 -0.180 0.000 2.631 397 F HA 0.692 5.220 4.527 0.002 0.000 0.308 397 F C -1.716 173.858 175.800 -0.377 0.000 1.097 397 F CA -0.804 57.080 58.000 -0.193 0.000 0.952 397 F CB 1.814 40.673 39.000 -0.235 0.000 1.307 397 F HN 0.616 nan 8.300 nan 0.000 0.450 398 Q N 2.404 122.107 119.800 -0.163 0.000 2.305 398 Q HA 0.548 4.889 4.340 0.003 0.000 0.271 398 Q C -2.083 173.805 176.000 -0.188 0.000 1.046 398 Q CA -0.632 55.058 55.803 -0.188 0.000 0.798 398 Q CB 2.162 30.916 28.738 0.027 0.000 1.286 398 Q HN 0.705 nan 8.270 nan 0.000 0.435 399 F N 1.990 122.017 119.950 0.128 0.000 2.380 399 F HA 0.546 5.075 4.527 0.003 0.000 0.319 399 F C -0.439 175.492 175.800 0.220 0.000 1.113 399 F CA -0.323 57.781 58.000 0.173 0.000 1.056 399 F CB 0.911 39.983 39.000 0.120 0.000 1.289 399 F HN 0.513 nan 8.300 nan 0.000 0.515 400 Y N 0.022 120.493 120.300 0.285 0.000 2.482 400 Y HA 0.632 5.184 4.550 0.003 0.000 0.334 400 Y C -1.941 174.041 175.900 0.137 0.000 1.091 400 Y CA -1.127 57.071 58.100 0.162 0.000 1.027 400 Y CB 1.504 40.038 38.460 0.123 0.000 1.306 400 Y HN 0.326 nan 8.280 nan 0.000 0.446 401 V N 5.246 124.891 119.914 -0.449 0.000 2.487 401 V HA 0.758 4.880 4.120 0.003 0.000 0.298 401 V C -0.856 174.917 176.094 -0.535 0.000 1.028 401 V CA -0.267 61.843 62.300 -0.317 0.000 0.860 401 V CB 1.410 33.132 31.823 -0.169 0.000 0.991 401 V HN 0.806 nan 8.190 nan 0.000 0.427 402 S N 1.852 117.405 115.700 -0.244 0.000 2.541 402 S HA 0.571 5.043 4.470 0.003 0.000 0.271 402 S C -0.586 174.010 174.600 -0.007 0.000 1.133 402 S CA -0.623 57.502 58.200 -0.126 0.000 0.876 402 S CB 1.990 65.178 63.200 -0.021 0.000 1.105 402 S HN 0.711 nan 8.310 nan 0.000 0.470 403 D N 1.530 121.928 120.400 -0.004 0.000 2.701 403 D HA -0.203 4.439 4.640 0.003 0.000 0.235 403 D C 0.470 176.780 176.300 0.016 0.000 1.155 403 D CA 1.909 55.918 54.000 0.016 0.000 0.649 403 D CB -1.498 39.325 40.800 0.039 0.000 1.050 403 D HN 1.029 nan 8.370 nan 0.000 0.425 404 N N -1.320 117.379 118.700 -0.001 0.000 2.782 404 N HA -0.243 4.498 4.740 0.003 0.000 0.251 404 N C -1.056 174.465 175.510 0.018 0.000 1.101 404 N CA 1.551 54.602 53.050 0.002 0.000 0.764 404 N CB -0.384 38.107 38.487 0.008 0.000 1.122 404 N HN 0.491 nan 8.380 nan 0.000 0.561 405 K N 0.058 120.476 120.400 0.031 0.000 2.324 405 K HA 0.515 4.836 4.320 0.003 0.000 0.253 405 K C -0.935 175.714 176.600 0.082 0.000 0.932 405 K CA -1.002 55.323 56.287 0.062 0.000 0.799 405 K CB 1.911 34.465 32.500 0.089 0.000 1.154 405 K HN 0.077 nan 8.250 nan 0.000 0.425 406 L N 1.800 123.083 121.223 0.100 0.000 2.275 406 L HA 0.350 4.691 4.340 0.003 0.000 0.288 406 L C -0.778 176.238 176.870 0.243 0.000 1.046 406 L CA 0.413 55.343 54.840 0.150 0.000 0.805 406 L CB 1.389 43.503 42.059 0.091 0.000 1.193 406 L HN 0.541 nan 8.230 nan 0.000 0.426 407 S N 3.192 119.096 115.700 0.340 0.000 2.704 407 S HA 0.714 5.186 4.470 0.003 0.000 0.305 407 S C -1.261 173.592 174.600 0.420 0.000 1.107 407 S CA -0.614 57.795 58.200 0.348 0.000 0.993 407 S CB 1.696 65.077 63.200 0.302 0.000 1.110 407 S HN 0.821 nan 8.310 nan 0.000 0.534 408 C N 2.672 122.176 119.300 0.339 0.000 2.782 408 C HA 0.731 5.193 4.460 0.003 0.000 0.328 408 C C -0.815 174.291 174.990 0.194 0.000 1.145 408 C CA -0.646 58.510 59.018 0.229 0.000 1.358 408 C CB 0.534 28.421 27.740 0.245 0.000 1.841 408 C HN 0.991 nan 8.230 nan 0.000 0.477 409 M N 7.429 127.076 119.600 0.078 0.000 2.364 409 M HA 0.661 5.143 4.480 0.003 0.000 0.334 409 M C -1.054 175.300 176.300 0.090 0.000 1.107 409 M CA -0.344 54.976 55.300 0.032 0.000 0.988 409 M CB 1.592 34.202 32.600 0.016 0.000 1.673 409 M HN 0.819 nan 8.290 nan 0.000 0.441 410 M N 4.145 123.778 119.600 0.054 0.000 2.393 410 M HA 0.308 4.790 4.480 0.003 0.000 0.299 410 M C -2.021 174.357 176.300 0.130 0.000 1.103 410 M CA -0.363 54.975 55.300 0.064 0.000 0.910 410 M CB 1.808 34.244 32.600 -0.272 0.000 1.659 410 M HN 0.952 nan 8.290 nan 0.000 0.445 411 H N 2.976 122.139 119.070 0.155 0.000 2.594 411 H HA 0.367 4.924 4.556 0.003 0.000 0.304 411 H C -1.065 174.372 175.328 0.182 0.000 1.068 411 H CA 0.019 56.142 56.048 0.125 0.000 1.308 411 H CB 0.912 30.702 29.762 0.046 0.000 1.409 411 H HN 0.680 nan 8.280 nan 0.000 0.460 412 Q N 5.158 124.940 119.800 -0.030 0.000 2.372 412 Q HA 0.159 4.501 4.340 0.003 0.000 0.259 412 Q C 0.916 176.948 176.000 0.054 0.000 0.993 412 Q CA -0.808 55.097 55.803 0.169 0.000 0.854 412 Q CB 0.707 29.625 28.738 0.301 0.000 1.231 412 Q HN 0.921 nan 8.270 nan 0.000 0.462 413 R N 1.288 121.925 120.500 0.228 0.000 2.148 413 R HA 0.072 4.414 4.340 0.003 0.000 0.227 413 R C 0.272 176.702 176.300 0.217 0.000 1.103 413 R CA 0.627 56.854 56.100 0.211 0.000 0.983 413 R CB 0.263 30.661 30.300 0.163 0.000 0.874 413 R HN 0.277 nan 8.270 nan 0.000 0.451 414 S N -0.305 115.549 115.700 0.256 0.000 2.649 414 S HA 0.425 4.897 4.470 0.003 0.000 0.274 414 S C -1.606 173.155 174.600 0.267 0.000 1.176 414 S CA -0.887 57.507 58.200 0.323 0.000 0.988 414 S CB 1.526 64.952 63.200 0.376 0.000 1.071 414 S HN 0.340 nan 8.310 nan 0.000 0.478 415 C N 3.913 123.259 119.300 0.077 0.000 2.455 415 C HA 0.459 4.920 4.460 0.003 0.000 0.321 415 C C -0.302 174.404 174.990 -0.474 0.000 1.102 415 C CA -1.237 57.735 59.018 -0.077 0.000 1.413 415 C CB 0.081 27.786 27.740 -0.059 0.000 1.952 415 C HN 0.866 nan 8.230 nan 0.000 0.428 416 D N 2.346 122.635 120.400 -0.185 0.000 2.383 416 D HA 0.161 4.802 4.640 0.003 0.000 0.245 416 D C 0.923 177.241 176.300 0.031 0.000 1.263 416 D CA -0.046 53.919 54.000 -0.057 0.000 0.936 416 D CB 0.583 41.579 40.800 0.326 0.000 1.053 416 D HN 0.566 nan 8.370 nan 0.000 0.507 417 L N 2.981 124.186 121.223 -0.029 0.000 2.201 417 L HA -0.011 4.331 4.340 0.003 0.000 0.212 417 L C 2.389 179.370 176.870 0.185 0.000 1.105 417 L CA 1.132 56.011 54.840 0.065 0.000 0.775 417 L CB -0.066 41.949 42.059 -0.074 0.000 0.913 417 L HN 0.479 nan 8.230 nan 0.000 0.440 418 G N -0.515 108.395 108.800 0.184 0.000 2.403 418 G HA2 -0.152 3.810 3.960 0.003 0.000 0.216 418 G HA3 -0.152 3.810 3.960 0.003 0.000 0.216 418 G C 1.390 176.310 174.900 0.034 0.000 1.154 418 G CA 0.525 45.697 45.100 0.119 0.000 0.784 418 G HN 0.165 nan 8.290 nan 0.000 0.538 419 L N -0.361 120.898 121.223 0.061 0.000 2.590 419 L HA 0.479 4.820 4.340 0.003 0.000 0.181 419 L C 2.710 179.514 176.870 -0.111 0.000 1.134 419 L CA 1.626 56.429 54.840 -0.061 0.000 0.850 419 L CB -0.707 41.335 42.059 -0.028 0.000 1.172 419 L HN 0.115 nan 8.230 nan 0.000 0.498 420 G N -0.854 107.925 108.800 -0.034 0.000 2.394 420 G HA2 -0.108 3.854 3.960 0.003 0.000 0.215 420 G HA3 -0.108 3.854 3.960 0.003 0.000 0.215 420 G C 1.450 176.409 174.900 0.099 0.000 1.165 420 G CA 1.010 46.095 45.100 -0.024 0.000 0.784 420 G HN 0.238 nan 8.290 nan 0.000 0.535 421 V N 2.023 122.017 119.914 0.133 0.000 2.343 421 V HA -0.108 4.014 4.120 0.003 0.000 0.247 421 V C 0.274 176.445 176.094 0.129 0.000 1.051 421 V CA 2.160 64.573 62.300 0.188 0.000 1.036 421 V CB -0.970 30.975 31.823 0.204 0.000 0.654 421 V HN 0.284 nan 8.190 nan 0.000 0.451 422 P HA -0.132 nan 4.420 nan 0.000 0.218 422 P C 1.547 178.865 177.300 0.030 0.000 1.148 422 P CA 1.447 64.498 63.100 -0.083 0.000 0.822 422 P CB -0.091 31.562 31.700 -0.080 0.000 0.784 423 F N -0.098 119.781 119.950 -0.119 0.000 2.163 423 F HA -0.093 4.436 4.527 0.003 0.000 0.297 423 F C 1.958 177.685 175.800 -0.121 0.000 1.094 423 F CA 1.301 59.226 58.000 -0.125 0.000 1.290 423 F CB -1.591 37.351 39.000 -0.096 0.000 1.017 423 F HN -0.053 nan 8.300 nan 0.000 0.483 424 N N 0.230 119.026 118.700 0.160 0.000 2.166 424 N HA -0.154 4.587 4.740 0.003 0.000 0.186 424 N C 1.897 177.391 175.510 -0.026 0.000 1.019 424 N CA 1.288 54.389 53.050 0.085 0.000 0.856 424 N CB -0.220 38.384 38.487 0.195 0.000 0.993 424 N HN 0.178 nan 8.380 nan 0.000 0.426 425 I N 0.981 121.543 120.570 -0.013 0.000 2.179 425 I HA -0.242 3.930 4.170 0.003 0.000 0.242 425 I C 2.459 178.310 176.117 -0.443 0.000 1.088 425 I CA 0.893 62.117 61.300 -0.127 0.000 1.357 425 I CB -0.335 37.546 38.000 -0.199 0.000 1.051 425 I HN 0.178 nan 8.210 nan 0.000 0.409 426 A N -0.316 122.234 122.820 -0.449 0.000 1.898 426 A HA -0.221 4.101 4.320 0.003 0.000 0.216 426 A C 2.479 179.877 177.584 -0.309 0.000 1.181 426 A CA 2.064 53.790 52.037 -0.518 0.000 0.620 426 A CB -0.834 17.886 19.000 -0.467 0.000 0.819 426 A HN 0.385 nan 8.150 nan 0.000 0.442 427 S N -1.484 114.036 115.700 -0.300 0.000 2.359 427 S HA -0.218 4.254 4.470 0.003 0.000 0.223 427 S C 1.904 176.202 174.600 -0.503 0.000 1.039 427 S CA 1.882 59.883 58.200 -0.331 0.000 1.042 427 S CB -0.550 62.477 63.200 -0.288 0.000 0.915 427 S HN 0.613 nan 8.310 nan 0.000 0.439 428 Y N 1.628 121.583 120.300 -0.575 0.000 2.373 428 Y HA 0.033 4.585 4.550 0.003 0.000 0.293 428 Y C 2.951 178.407 175.900 -0.740 0.000 1.129 428 Y CA 1.143 58.774 58.100 -0.780 0.000 1.226 428 Y CB -0.371 37.358 38.460 -1.218 0.000 1.000 428 Y HN 0.256 nan 8.280 nan 0.000 0.549 429 S N 0.191 115.534 115.700 -0.594 0.000 2.356 429 S HA -0.173 4.298 4.470 0.003 0.000 0.223 429 S C 2.034 176.582 174.600 -0.087 0.000 1.032 429 S CA 1.441 59.471 58.200 -0.284 0.000 1.005 429 S CB -0.457 62.573 63.200 -0.283 0.000 0.867 429 S HN 0.373 nan 8.310 nan 0.000 0.449 430 I N 1.107 121.628 120.570 -0.082 0.000 2.127 430 I HA -0.195 3.977 4.170 0.003 0.000 0.241 430 I C 2.367 178.349 176.117 -0.226 0.000 1.075 430 I CA 0.904 62.094 61.300 -0.184 0.000 1.334 430 I CB -0.439 37.418 38.000 -0.239 0.000 1.040 430 I HN 0.232 nan 8.210 nan 0.000 0.405 431 L N 0.653 121.736 121.223 -0.233 0.000 2.013 431 L HA -0.237 4.105 4.340 0.003 0.000 0.212 431 L C 2.505 179.344 176.870 -0.053 0.000 1.073 431 L CA 2.222 56.960 54.840 -0.170 0.000 0.753 431 L CB -0.939 40.966 42.059 -0.257 0.000 0.890 431 L HN 0.193 nan 8.230 nan 0.000 0.432 432 T N -0.258 114.300 114.554 0.006 0.000 2.746 432 T HA -0.150 4.202 4.350 0.003 0.000 0.267 432 T C 1.900 176.620 174.700 0.033 0.000 1.039 432 T CA 1.338 63.527 62.100 0.149 0.000 1.142 432 T CB -0.575 68.418 68.868 0.208 0.000 0.866 432 T HN 0.537 nan 8.240 nan 0.000 0.444 433 A N 1.325 124.124 122.820 -0.036 0.000 1.902 433 A HA -0.049 4.273 4.320 0.003 0.000 0.217 433 A C 2.337 179.853 177.584 -0.113 0.000 1.181 433 A CA 1.508 53.504 52.037 -0.068 0.000 0.623 433 A CB -0.691 18.240 19.000 -0.115 0.000 0.818 433 A HN 0.458 nan 8.150 nan 0.000 0.443 434 M N -0.792 118.680 119.600 -0.213 0.000 2.086 434 M HA -0.142 4.340 4.480 0.003 0.000 0.261 434 M C 2.091 178.376 176.300 -0.024 0.000 1.067 434 M CA 1.531 56.673 55.300 -0.263 0.000 1.116 434 M CB -0.459 31.854 32.600 -0.479 0.000 1.348 434 M HN 0.244 nan 8.290 nan 0.000 0.407 435 V N 0.266 120.138 119.914 -0.069 0.000 2.358 435 V HA -0.231 3.891 4.120 0.003 0.000 0.246 435 V C 2.623 178.656 176.094 -0.102 0.000 1.047 435 V CA 1.900 64.126 62.300 -0.123 0.000 1.035 435 V CB -1.254 30.361 31.823 -0.347 0.000 0.658 435 V HN 0.518 nan 8.190 nan 0.000 0.452 436 A N -0.410 122.369 122.820 -0.068 0.000 1.883 436 A HA -0.334 3.988 4.320 0.003 0.000 0.217 436 A C 2.265 179.847 177.584 -0.004 0.000 1.186 436 A CA 2.290 54.308 52.037 -0.033 0.000 0.624 436 A CB -0.584 18.418 19.000 0.003 0.000 0.822 436 A HN 0.620 nan 8.150 nan 0.000 0.444 437 Q N 0.129 119.945 119.800 0.027 0.000 2.030 437 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 437 Q C 1.938 177.972 176.000 0.056 0.000 0.986 437 Q CA 2.852 58.693 55.803 0.064 0.000 0.843 437 Q CB -0.421 28.404 28.738 0.145 0.000 0.904 437 Q HN 0.695 nan 8.270 nan 0.000 0.420 438 V N -1.864 118.094 119.914 0.073 0.000 2.913 438 V HA -0.109 4.013 4.120 0.003 0.000 0.260 438 V C 1.743 177.833 176.094 -0.006 0.000 1.098 438 V CA 1.364 63.685 62.300 0.034 0.000 1.121 438 V CB -0.594 31.260 31.823 0.052 0.000 0.714 438 V HN 0.497 nan 8.190 nan 0.000 0.487 439 C N 1.380 120.667 119.300 -0.023 0.000 2.791 439 C HA 0.637 5.099 4.460 0.003 0.000 0.270 439 C C 1.998 176.973 174.990 -0.026 0.000 1.257 439 C CA 0.114 59.108 59.018 -0.039 0.000 1.699 439 C CB -1.157 26.540 27.740 -0.072 0.000 1.904 439 C HN 0.994 nan 8.230 nan 0.000 0.603 440 G N 1.257 110.050 108.800 -0.011 0.000 2.198 440 G HA2 -0.245 3.717 3.960 0.003 0.000 0.260 440 G HA3 -0.245 3.717 3.960 0.003 0.000 0.260 440 G C -0.150 174.747 174.900 -0.004 0.000 1.025 440 G CA 0.139 45.236 45.100 -0.005 0.000 0.769 440 G HN 0.546 nan 8.290 nan 0.000 0.507 441 L N -0.316 120.904 121.223 -0.005 0.000 2.334 441 L HA 0.762 5.104 4.340 0.003 0.000 0.270 441 L C 1.388 178.267 176.870 0.015 0.000 1.018 441 L CA -0.629 54.211 54.840 0.001 0.000 0.811 441 L CB 1.489 43.543 42.059 -0.008 0.000 1.271 441 L HN 0.201 nan 8.230 nan 0.000 0.443 442 G N 0.813 109.628 108.800 0.025 0.000 2.588 442 G HA2 0.505 4.467 3.960 0.003 0.000 0.278 442 G HA3 0.505 4.467 3.960 0.003 0.000 0.278 442 G C -0.735 174.196 174.900 0.051 0.000 1.307 442 G CA -0.636 44.485 45.100 0.036 0.000 1.016 442 G HN 0.371 nan 8.290 nan 0.000 0.503 443 L N 0.434 121.694 121.223 0.061 0.000 2.307 443 L HA 0.517 4.859 4.340 0.003 0.000 0.284 443 L C 1.158 178.090 176.870 0.103 0.000 1.023 443 L CA -0.471 54.418 54.840 0.083 0.000 0.810 443 L CB 1.790 43.893 42.059 0.074 0.000 1.231 443 L HN 0.736 nan 8.230 nan 0.000 0.423 444 G N 2.553 111.434 108.800 0.135 0.000 3.434 444 G HA2 0.349 4.310 3.960 0.003 0.000 0.192 444 G HA3 0.349 4.310 3.960 0.003 0.000 0.192 444 G C -0.540 174.456 174.900 0.159 0.000 1.704 444 G CA -0.187 45.003 45.100 0.150 0.000 0.936 444 G HN 0.558 nan 8.290 nan 0.000 0.623 445 E N -0.911 119.396 120.200 0.178 0.000 2.256 445 E HA 0.434 4.786 4.350 0.003 0.000 0.267 445 E C -1.820 174.932 176.600 0.253 0.000 0.892 445 E CA -0.716 55.791 56.400 0.177 0.000 0.775 445 E CB 2.831 32.586 29.700 0.092 0.000 1.207 445 E HN 0.183 nan 8.360 nan 0.000 0.420 446 F N 2.823 122.866 119.950 0.156 0.000 2.404 446 F HA 0.355 4.884 4.527 0.003 0.000 0.354 446 F C -1.113 174.794 175.800 0.178 0.000 1.122 446 F CA -0.915 57.182 58.000 0.162 0.000 1.080 446 F CB 0.735 39.832 39.000 0.161 0.000 1.131 446 F HN 0.110 nan 8.300 nan 0.000 0.471 447 V N 6.884 126.491 119.914 -0.511 0.000 2.370 447 V HA 0.238 4.360 4.120 0.003 0.000 0.283 447 V C -0.604 175.052 176.094 -0.731 0.000 1.023 447 V CA -0.672 61.331 62.300 -0.494 0.000 0.857 447 V CB 1.144 32.834 31.823 -0.222 0.000 0.985 447 V HN 0.802 nan 8.190 nan 0.000 0.443 448 H N 5.042 123.685 119.070 -0.711 0.000 2.595 448 H HA 0.430 4.988 4.556 0.003 0.000 0.313 448 H C -0.528 174.670 175.328 -0.217 0.000 1.023 448 H CA -0.890 54.878 56.048 -0.466 0.000 1.218 448 H CB 0.734 30.337 29.762 -0.266 0.000 1.403 448 H HN 0.639 nan 8.280 nan 0.000 0.477 449 N N 6.126 124.848 118.700 0.037 0.000 2.422 449 N HA 0.187 4.929 4.740 0.003 0.000 0.266 449 N C -0.742 174.676 175.510 -0.154 0.000 1.007 449 N CA -0.373 52.615 53.050 -0.104 0.000 0.941 449 N CB 1.775 40.173 38.487 -0.150 0.000 1.115 449 N HN 0.527 nan 8.380 nan 0.000 0.492 450 L N 1.582 122.689 121.223 -0.193 0.000 2.272 450 L HA 0.523 4.865 4.340 0.003 0.000 0.289 450 L C 1.175 177.896 176.870 -0.248 0.000 1.032 450 L CA -0.577 54.161 54.840 -0.170 0.000 0.810 450 L CB 1.367 43.375 42.059 -0.085 0.000 1.205 450 L HN 0.511 nan 8.230 nan 0.000 0.422 451 A N 2.747 125.410 122.820 -0.261 0.000 2.712 451 A HA 0.013 4.334 4.320 0.003 0.000 0.211 451 A C 0.568 178.174 177.584 0.038 0.000 1.877 451 A CA 0.220 52.074 52.037 -0.305 0.000 0.686 451 A CB -0.141 18.818 19.000 -0.067 0.000 1.308 451 A HN 0.693 nan 8.150 nan 0.000 0.498 452 D N 1.072 121.646 120.400 0.290 0.000 2.402 452 D HA 0.458 5.099 4.640 0.003 0.000 0.235 452 D C -0.486 175.991 176.300 0.296 0.000 1.226 452 D CA 0.277 54.505 54.000 0.380 0.000 0.918 452 D CB 0.345 41.356 40.800 0.351 0.000 1.043 452 D HN 0.425 nan 8.370 nan 0.000 0.506 453 A N 5.297 128.256 122.820 0.232 0.000 2.292 453 A HA 0.586 4.908 4.320 0.003 0.000 0.319 453 A C -0.367 177.255 177.584 0.063 0.000 1.206 453 A CA -0.562 51.510 52.037 0.059 0.000 0.835 453 A CB 0.716 19.777 19.000 0.101 0.000 1.164 453 A HN 0.761 nan 8.150 nan 0.000 0.505 454 H N 0.123 119.196 119.070 0.005 0.000 3.037 454 H HA 0.642 5.200 4.556 0.003 0.000 0.355 454 H C -1.961 173.310 175.328 -0.095 0.000 1.263 454 H CA -1.068 54.940 56.048 -0.067 0.000 1.129 454 H CB 1.246 30.904 29.762 -0.173 0.000 1.861 454 H HN 0.430 nan 8.280 nan 0.000 0.546 455 I N 2.368 122.969 120.570 0.052 0.000 2.439 455 I HA 0.167 4.339 4.170 0.003 0.000 0.285 455 I C -0.743 175.382 176.117 0.012 0.000 1.021 455 I CA -0.774 60.568 61.300 0.070 0.000 1.091 455 I CB 1.162 39.209 38.000 0.078 0.000 1.242 455 I HN 0.404 nan 8.210 nan 0.000 0.439 456 Y N 4.580 124.916 120.300 0.061 0.000 2.578 456 Y HA -0.022 4.530 4.550 0.003 0.000 0.339 456 Y C 1.661 177.518 175.900 -0.072 0.000 1.231 456 Y CA -0.039 57.992 58.100 -0.114 0.000 1.461 456 Y CB 0.726 38.967 38.460 -0.364 0.000 1.323 456 Y HN 0.482 nan 8.280 nan 0.000 0.590 457 V N -1.000 118.957 119.914 0.071 0.000 2.594 457 V HA -0.231 3.891 4.120 0.003 0.000 0.253 457 V C 1.352 177.508 176.094 0.104 0.000 1.069 457 V CA 1.938 64.297 62.300 0.099 0.000 1.082 457 V CB -0.504 31.334 31.823 0.025 0.000 0.680 457 V HN 0.905 nan 8.190 nan 0.000 0.469 458 D N -0.657 119.771 120.400 0.047 0.000 2.349 458 D HA -0.119 4.523 4.640 0.003 0.000 0.224 458 D C 1.482 177.902 176.300 0.201 0.000 1.029 458 D CA 0.860 54.904 54.000 0.074 0.000 0.879 458 D CB -0.850 39.969 40.800 0.031 0.000 0.906 458 D HN 0.735 nan 8.370 nan 0.000 0.528 459 H N -0.700 118.436 119.070 0.110 0.000 2.652 459 H HA 0.188 4.746 4.556 0.003 0.000 0.274 459 H C 1.814 177.169 175.328 0.045 0.000 1.021 459 H CA -0.323 55.773 56.048 0.080 0.000 1.187 459 H CB 1.128 30.955 29.762 0.108 0.000 1.505 459 H HN -0.048 nan 8.280 nan 0.000 0.530 460 V N 1.163 121.172 119.914 0.159 0.000 2.287 460 V HA -0.278 3.844 4.120 0.003 0.000 0.248 460 V C 1.743 177.855 176.094 0.030 0.000 1.053 460 V CA 1.988 64.318 62.300 0.050 0.000 1.027 460 V CB -0.209 31.640 31.823 0.044 0.000 0.646 460 V HN 0.486 nan 8.190 nan 0.000 0.447 461 D N 0.293 120.731 120.400 0.063 0.000 2.117 461 D HA -0.117 4.525 4.640 0.003 0.000 0.197 461 D C 2.250 178.569 176.300 0.032 0.000 0.987 461 D CA 1.650 55.679 54.000 0.050 0.000 0.829 461 D CB -0.409 40.423 40.800 0.053 0.000 0.961 461 D HN 0.437 nan 8.370 nan 0.000 0.460 462 A N 0.671 123.511 122.820 0.034 0.000 1.883 462 A HA -0.163 4.159 4.320 0.003 0.000 0.217 462 A C 2.546 180.124 177.584 -0.010 0.000 1.186 462 A CA 1.449 53.489 52.037 0.005 0.000 0.624 462 A CB -0.828 18.160 19.000 -0.020 0.000 0.822 462 A HN 0.159 nan 8.150 nan 0.000 0.444 463 V N -0.287 119.620 119.914 -0.012 0.000 2.427 463 V HA -0.205 3.917 4.120 0.003 0.000 0.248 463 V C 2.721 178.780 176.094 -0.058 0.000 1.051 463 V CA 2.364 64.636 62.300 -0.046 0.000 1.048 463 V CB -1.184 30.596 31.823 -0.073 0.000 0.666 463 V HN 0.624 nan 8.190 nan 0.000 0.456 464 T N -0.313 114.218 114.554 -0.038 0.000 2.720 464 T HA -0.213 4.138 4.350 0.003 0.000 0.268 464 T C 1.961 176.669 174.700 0.014 0.000 1.037 464 T CA 2.183 64.296 62.100 0.022 0.000 1.144 464 T CB -0.386 68.539 68.868 0.095 0.000 0.864 464 T HN 0.551 nan 8.240 nan 0.000 0.444 465 T N 1.646 116.199 114.554 -0.002 0.000 2.708 465 T HA -0.130 4.221 4.350 0.003 0.000 0.266 465 T C 2.059 176.728 174.700 -0.052 0.000 1.037 465 T CA 1.307 63.396 62.100 -0.019 0.000 1.146 465 T CB -0.285 68.575 68.868 -0.014 0.000 0.865 465 T HN 0.432 nan 8.240 nan 0.000 0.435 466 Q N 0.681 120.451 119.800 -0.050 0.000 2.084 466 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 466 Q C 2.326 178.273 176.000 -0.088 0.000 0.978 466 Q CA 1.371 57.132 55.803 -0.070 0.000 0.844 466 Q CB -0.318 28.406 28.738 -0.023 0.000 0.898 466 Q HN 0.775 nan 8.270 nan 0.000 0.426 467 I N -2.773 117.761 120.570 -0.060 0.000 3.001 467 I HA 0.087 4.259 4.170 0.003 0.000 0.268 467 I C 1.789 177.883 176.117 -0.040 0.000 1.267 467 I CA 0.944 62.214 61.300 -0.050 0.000 1.472 467 I CB -0.204 37.773 38.000 -0.039 0.000 1.089 467 I HN 0.041 nan 8.210 nan 0.000 0.468 468 A N 1.215 124.003 122.820 -0.052 0.000 2.178 468 A HA 0.198 4.520 4.320 0.003 0.000 0.211 468 A C 1.258 178.779 177.584 -0.105 0.000 1.157 468 A CA -0.086 51.920 52.037 -0.051 0.000 0.780 468 A CB -0.260 18.719 19.000 -0.035 0.000 0.828 468 A HN 0.401 nan 8.150 nan 0.000 0.476 469 R N 0.537 120.915 120.500 -0.202 0.000 2.390 469 R HA 0.341 4.683 4.340 0.003 0.000 0.291 469 R C -0.587 175.529 176.300 -0.308 0.000 1.070 469 R CA -0.423 55.443 56.100 -0.391 0.000 1.014 469 R CB 0.713 30.520 30.300 -0.823 0.000 1.007 469 R HN 0.197 nan 8.270 nan 0.000 0.466 470 I N 5.358 125.816 120.570 -0.186 0.000 2.452 470 I HA 0.132 4.303 4.170 0.003 0.000 0.287 470 I C -1.919 174.052 176.117 -0.243 0.000 1.079 470 I CA -2.616 58.590 61.300 -0.157 0.000 1.387 470 I CB 0.533 38.471 38.000 -0.103 0.000 1.404 470 I HN 0.270 nan 8.210 nan 0.000 0.522 471 P HA 0.079 nan 4.420 nan 0.000 0.268 471 P C -0.201 176.829 177.300 -0.451 0.000 1.205 471 P CA 0.246 63.013 63.100 -0.554 0.000 0.771 471 P CB 0.358 31.365 31.700 -1.154 0.000 0.858 472 H N 2.113 121.096 119.070 -0.145 0.000 2.508 472 H HA 0.255 4.812 4.556 0.003 0.000 0.358 472 H C -1.952 173.385 175.328 0.015 0.000 1.212 472 H CA -1.795 54.207 56.048 -0.077 0.000 1.356 472 H CB -0.312 29.392 29.762 -0.098 0.000 1.525 472 H HN 0.241 nan 8.280 nan 0.000 0.578 473 P HA -0.075 nan 4.420 nan 0.000 0.266 473 P C -0.060 177.327 177.300 0.145 0.000 1.195 473 P CA 0.213 63.335 63.100 0.037 0.000 0.768 473 P CB 0.149 31.822 31.700 -0.046 0.000 0.838 474 F N 3.992 123.963 119.950 0.035 0.000 2.539 474 F HA 0.131 4.660 4.527 0.004 0.000 0.340 474 F C -1.170 174.657 175.800 0.045 0.000 1.185 474 F CA -1.618 56.413 58.000 0.052 0.000 1.333 474 F CB -0.959 38.009 39.000 -0.053 0.000 1.152 474 F HN 0.315 nan 8.300 nan 0.000 0.602 475 P HA 0.188 nan 4.420 nan 0.000 0.289 475 P C -0.694 176.691 177.300 0.141 0.000 1.299 475 P CA -0.424 62.800 63.100 0.207 0.000 0.766 475 P CB 1.138 32.977 31.700 0.233 0.000 1.226 476 R N -0.637 119.908 120.500 0.074 0.000 2.807 476 R HA 0.558 4.900 4.340 0.003 0.000 0.276 476 R C -1.009 175.236 176.300 -0.092 0.000 0.979 476 R CA -1.105 55.009 56.100 0.024 0.000 0.928 476 R CB 1.474 31.775 30.300 0.001 0.000 1.191 476 R HN 0.388 nan 8.270 nan 0.000 0.471 477 L N 2.488 123.609 121.223 -0.170 0.000 2.295 477 L HA 0.507 4.849 4.340 0.003 0.000 0.285 477 L C -0.643 176.105 176.870 -0.204 0.000 1.035 477 L CA -0.068 54.557 54.840 -0.358 0.000 0.806 477 L CB 1.112 42.816 42.059 -0.592 0.000 1.214 477 L HN 0.466 nan 8.230 nan 0.000 0.426 478 R N 5.234 125.622 120.500 -0.186 0.000 2.513 478 R HA 0.605 4.947 4.340 0.003 0.000 0.301 478 R C -1.616 174.621 176.300 -0.105 0.000 0.968 478 R CA -0.687 55.349 56.100 -0.107 0.000 0.872 478 R CB 1.202 31.467 30.300 -0.059 0.000 1.177 478 R HN 0.718 nan 8.270 nan 0.000 0.444 479 L N 2.659 123.847 121.223 -0.059 0.000 2.334 479 L HA 0.336 4.678 4.340 0.003 0.000 0.275 479 L C 0.341 177.253 176.870 0.069 0.000 1.036 479 L CA -1.080 53.768 54.840 0.013 0.000 0.807 479 L CB 1.319 43.412 42.059 0.057 0.000 1.231 479 L HN 0.552 nan 8.230 nan 0.000 0.438 480 N N 4.232 122.995 118.700 0.105 0.000 2.414 480 N HA 0.007 4.749 4.740 0.003 0.000 0.268 480 N C -1.670 173.874 175.510 0.055 0.000 1.286 480 N CA -1.294 51.792 53.050 0.060 0.000 0.896 480 N CB 0.845 39.355 38.487 0.037 0.000 1.093 480 N HN 0.324 nan 8.380 nan 0.000 0.480 481 P HA -0.014 nan 4.420 nan 0.000 0.237 481 P C -0.067 177.225 177.300 -0.014 0.000 1.178 481 P CA 0.649 63.760 63.100 0.020 0.000 0.766 481 P CB 0.472 32.181 31.700 0.015 0.000 0.876 482 D N -0.263 120.116 120.400 -0.036 0.000 2.317 482 D HA 0.003 4.645 4.640 0.003 0.000 0.211 482 D C 0.921 177.150 176.300 -0.118 0.000 0.966 482 D CA 0.465 54.428 54.000 -0.062 0.000 0.876 482 D CB -0.032 40.736 40.800 -0.054 0.000 0.927 482 D HN 0.156 nan 8.370 nan 0.000 0.519 483 I N 1.844 122.300 120.570 -0.190 0.000 2.517 483 I HA 0.030 4.202 4.170 0.003 0.000 0.285 483 I C 1.486 177.412 176.117 -0.319 0.000 1.106 483 I CA 0.415 61.481 61.300 -0.389 0.000 1.402 483 I CB 0.533 38.013 38.000 -0.866 0.000 1.399 483 I HN -0.103 nan 8.210 nan 0.000 0.535 484 R N 3.996 124.350 120.500 -0.243 0.000 2.404 484 R HA 0.249 4.590 4.340 0.003 0.000 0.237 484 R C -0.362 175.872 176.300 -0.111 0.000 0.907 484 R CA -0.140 55.878 56.100 -0.137 0.000 1.063 484 R CB 0.485 30.732 30.300 -0.088 0.000 1.134 484 R HN 0.548 nan 8.270 nan 0.000 0.529 485 N N 0.893 119.500 118.700 -0.155 0.000 2.249 485 N HA 0.177 4.918 4.740 0.003 0.000 0.296 485 N C 0.327 175.798 175.510 -0.066 0.000 1.051 485 N CA -0.407 52.597 53.050 -0.075 0.000 0.815 485 N CB 2.539 40.992 38.487 -0.058 0.000 1.487 485 N HN -0.102 nan 8.380 nan 0.000 0.475 486 I N 1.346 121.958 120.570 0.069 0.000 2.454 486 I HA -0.202 3.969 4.170 0.003 0.000 0.254 486 I C 1.417 177.666 176.117 0.220 0.000 1.156 486 I CA 1.560 63.007 61.300 0.245 0.000 1.433 486 I CB 0.303 38.432 38.000 0.217 0.000 1.082 486 I HN 0.518 nan 8.210 nan 0.000 0.432 487 E N 0.181 120.443 120.200 0.103 0.000 2.347 487 E HA -0.176 4.176 4.350 0.003 0.000 0.196 487 E C 0.994 177.625 176.600 0.052 0.000 1.008 487 E CA 0.707 57.163 56.400 0.093 0.000 0.852 487 E CB 0.002 29.740 29.700 0.063 0.000 0.783 487 E HN 0.549 nan 8.360 nan 0.000 0.505 488 D N -0.118 120.259 120.400 -0.038 0.000 2.348 488 D HA -0.004 4.637 4.640 0.003 0.000 0.211 488 D C -0.112 176.115 176.300 -0.120 0.000 0.998 488 D CA 0.210 54.148 54.000 -0.103 0.000 0.873 488 D CB 0.012 40.705 40.800 -0.178 0.000 0.925 488 D HN 0.024 nan 8.370 nan 0.000 0.524 489 F N 1.770 121.720 119.950 -0.002 0.000 2.578 489 F HA 0.074 4.603 4.527 0.004 0.000 0.381 489 F C 1.654 177.447 175.800 -0.013 0.000 1.069 489 F CA 0.020 58.011 58.000 -0.014 0.000 1.231 489 F CB 0.389 39.377 39.000 -0.020 0.000 1.086 489 F HN -0.254 nan 8.300 nan 0.000 0.564 490 T N 0.941 115.590 114.554 0.159 0.000 2.940 490 T HA 0.396 4.748 4.350 0.003 0.000 0.288 490 T C 1.022 175.759 174.700 0.062 0.000 1.045 490 T CA -0.814 61.336 62.100 0.084 0.000 1.018 490 T CB 1.257 70.148 68.868 0.038 0.000 1.151 490 T HN 0.593 nan 8.240 nan 0.000 0.529 491 I N 0.250 120.830 120.570 0.016 0.000 2.361 491 I HA -0.129 4.042 4.170 0.003 0.000 0.251 491 I C 1.254 177.355 176.117 -0.026 0.000 1.133 491 I CA 1.593 62.880 61.300 -0.022 0.000 1.413 491 I CB -0.105 37.869 38.000 -0.043 0.000 1.073 491 I HN 0.617 nan 8.210 nan 0.000 0.424 492 D N 0.775 121.170 120.400 -0.010 0.000 2.350 492 D HA -0.129 4.513 4.640 0.003 0.000 0.216 492 D C 1.242 177.541 176.300 -0.001 0.000 0.968 492 D CA 0.815 54.807 54.000 -0.014 0.000 0.894 492 D CB -0.219 40.574 40.800 -0.011 0.000 0.909 492 D HN 0.459 nan 8.370 nan 0.000 0.520 493 D N -0.104 120.317 120.400 0.035 0.000 2.339 493 D HA 0.093 4.735 4.640 0.003 0.000 0.217 493 D C 0.450 176.788 176.300 0.063 0.000 1.050 493 D CA 0.119 54.170 54.000 0.085 0.000 0.856 493 D CB 1.076 41.993 40.800 0.194 0.000 0.922 493 D HN 0.264 nan 8.370 nan 0.000 0.518 494 I N 1.382 121.935 120.570 -0.028 0.000 2.437 494 I HA 0.173 4.344 4.170 0.003 0.000 0.279 494 I C -0.824 175.186 176.117 -0.179 0.000 1.028 494 I CA -0.529 60.687 61.300 -0.140 0.000 1.142 494 I CB 2.089 39.971 38.000 -0.197 0.000 1.266 494 I HN -0.410 nan 8.210 nan 0.000 0.461 495 V N 6.856 126.656 119.914 -0.191 0.000 2.487 495 V HA 0.408 4.530 4.120 0.003 0.000 0.298 495 V C -0.119 175.831 176.094 -0.241 0.000 1.028 495 V CA -0.769 61.425 62.300 -0.175 0.000 0.860 495 V CB 2.338 34.097 31.823 -0.107 0.000 0.991 495 V HN 0.299 nan 8.190 nan 0.000 0.427 496 V N 4.752 124.517 119.914 -0.248 0.000 2.350 496 V HA 0.446 4.568 4.120 0.003 0.000 0.276 496 V C 0.036 176.062 176.094 -0.113 0.000 1.028 496 V CA -0.537 61.612 62.300 -0.252 0.000 0.860 496 V CB 1.402 33.035 31.823 -0.317 0.000 0.990 496 V HN 0.818 nan 8.190 nan 0.000 0.453 497 E N 3.045 123.201 120.200 -0.073 0.000 2.214 497 E HA 0.344 4.696 4.350 0.003 0.000 0.274 497 E C -0.372 176.248 176.600 0.033 0.000 0.977 497 E CA -0.407 55.983 56.400 -0.017 0.000 0.827 497 E CB 1.273 30.963 29.700 -0.016 0.000 1.130 497 E HN 0.699 nan 8.360 nan 0.000 0.394 498 D N 0.881 121.307 120.400 0.043 0.000 2.835 498 D HA -0.243 4.399 4.640 0.003 0.000 0.230 498 D C -0.654 175.716 176.300 0.116 0.000 1.130 498 D CA 0.731 54.762 54.000 0.051 0.000 0.738 498 D CB -1.992 38.833 40.800 0.041 0.000 1.090 498 D HN 0.405 nan 8.370 nan 0.000 0.433 499 Y N 0.918 121.201 120.300 -0.029 0.000 2.452 499 Y HA 0.420 4.972 4.550 0.003 0.000 0.348 499 Y C -0.368 175.492 175.900 -0.065 0.000 0.985 499 Y CA -0.616 57.471 58.100 -0.020 0.000 1.214 499 Y CB 0.630 39.081 38.460 -0.016 0.000 1.136 499 Y HN -0.119 nan 8.280 nan 0.000 0.523 500 V N 6.609 126.351 119.914 -0.286 0.000 2.417 500 V HA 0.603 4.724 4.120 0.003 0.000 0.291 500 V C -0.407 175.268 176.094 -0.697 0.000 1.024 500 V CA -0.376 61.610 62.300 -0.523 0.000 0.861 500 V CB 1.240 32.779 31.823 -0.473 0.000 0.985 500 V HN 0.830 nan 8.190 nan 0.000 0.436 501 S N 3.411 118.673 115.700 -0.730 0.000 2.588 501 S HA 0.595 5.067 4.470 0.003 0.000 0.275 501 S C -0.689 173.761 174.600 -0.249 0.000 1.130 501 S CA -0.910 57.030 58.200 -0.433 0.000 0.855 501 S CB 1.681 64.561 63.200 -0.534 0.000 1.116 501 S HN 0.663 nan 8.310 nan 0.000 0.472 502 H N 0.799 119.874 119.070 0.009 0.000 2.639 502 H HA 0.333 4.891 4.556 0.003 0.000 0.373 502 H C -2.282 173.030 175.328 -0.025 0.000 1.372 502 H CA -0.580 55.484 56.048 0.026 0.000 1.448 502 H CB 0.028 29.810 29.762 0.034 0.000 1.544 502 H HN 0.416 nan 8.280 nan 0.000 0.615 503 P HA 0.041 nan 4.420 nan 0.000 0.272 503 P C -2.353 174.978 177.300 0.052 0.000 1.230 503 P CA -0.980 62.153 63.100 0.054 0.000 0.788 503 P CB -0.137 31.592 31.700 0.049 0.000 0.949 504 P HA 0.172 nan 4.420 nan 0.000 0.272 504 P C -0.543 176.769 177.300 0.020 0.000 1.223 504 P CA 0.564 63.683 63.100 0.032 0.000 0.784 504 P CB 0.444 32.159 31.700 0.026 0.000 0.923 505 I N 3.430 124.006 120.570 0.010 0.000 2.411 505 I HA 0.246 4.417 4.170 0.003 0.000 0.284 505 I C -2.122 173.979 176.117 -0.028 0.000 1.012 505 I CA -2.459 58.836 61.300 -0.008 0.000 1.119 505 I CB 1.515 39.506 38.000 -0.015 0.000 1.261 505 I HN 0.110 nan 8.210 nan 0.000 0.448 506 P HA 0.213 nan 4.420 nan 0.000 0.263 506 P C -0.830 176.431 177.300 -0.066 0.000 1.195 506 P CA 0.224 63.304 63.100 -0.034 0.000 0.762 506 P CB 0.427 32.119 31.700 -0.014 0.000 0.799 507 M N 2.421 121.958 119.600 -0.104 0.000 2.165 507 M HA 0.470 4.951 4.480 0.003 0.000 0.283 507 M C -0.574 175.689 176.300 -0.062 0.000 0.978 507 M CA -0.579 54.600 55.300 -0.202 0.000 0.948 507 M CB 2.195 34.501 32.600 -0.490 0.000 1.599 507 M HN 0.298 nan 8.290 nan 0.000 0.450 508 A N 4.356 127.234 122.820 0.097 0.000 2.401 508 A HA 0.565 4.887 4.320 0.003 0.000 0.259 508 A C -0.265 177.396 177.584 0.128 0.000 1.103 508 A CA -0.435 51.654 52.037 0.086 0.000 0.789 508 A CB 0.571 19.610 19.000 0.064 0.000 1.035 508 A HN 0.944 nan 8.150 nan 0.000 0.491 509 M N 2.538 122.130 119.600 -0.013 0.000 2.185 509 M HA 0.192 4.674 4.480 0.003 0.000 0.357 509 M C -0.268 175.934 176.300 -0.163 0.000 1.260 509 M CA 0.052 55.295 55.300 -0.094 0.000 1.124 509 M CB 0.461 32.977 32.600 -0.140 0.000 1.600 509 M HN 0.595 nan 8.290 nan 0.000 0.467 510 S N 4.911 120.417 115.700 -0.323 0.000 2.701 510 S HA 0.594 5.066 4.470 0.003 0.000 0.317 510 S C -0.220 174.244 174.600 -0.226 0.000 1.149 510 S CA 0.102 58.096 58.200 -0.343 0.000 1.052 510 S CB -0.725 62.086 63.200 -0.650 0.000 1.257 510 S HN 0.935 nan 8.310 nan 0.000 0.532 511 A N 0.000 122.743 122.820 -0.129 0.000 2.254 511 A HA 0.000 4.322 4.320 0.003 0.000 0.244 511 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 511 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486