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 2gc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPRLAKXX DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE SSAANAIAHV LEASGLTVGL YTSPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALGYW YFRQRQVDVA VIEVGIGGDT DATA SEQUENCE DSTNVITPVV SVLTEVALDH QKLLGHTITA IAKHXAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GIXXXXXYAA DATA SEQUENCE MADRLTAAFS TVYLVPVPGT PRALPXXXXX XXXXXRLKDS WQEALAASLN DATA SEQUENCE DVPDQPIVIT GSLYLASAVR QTLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 N N 0.397 119.093 118.700 -0.006 0.000 2.431 2 N HA 0.243 5.033 4.740 0.083 0.000 0.289 2 N C 0.462 176.006 175.510 0.057 0.000 1.277 2 N CA -0.339 52.734 53.050 0.039 0.000 0.972 2 N CB 0.115 38.632 38.487 0.050 0.000 1.143 2 N HN 0.727 nan 8.380 nan 0.000 0.578 3 Y N -0.673 119.625 120.300 -0.004 0.000 2.163 3 Y HA -0.126 4.473 4.550 0.081 0.000 0.288 3 Y C 2.037 177.932 175.900 -0.008 0.000 1.136 3 Y CA 2.171 60.270 58.100 -0.002 0.000 1.147 3 Y CB -0.794 37.673 38.460 0.013 0.000 0.987 3 Y HN 0.550 nan 8.280 nan 0.000 0.509 4 T N 0.546 115.046 114.554 -0.091 0.000 2.684 4 T HA -0.212 4.188 4.350 0.083 0.000 0.267 4 T C 1.601 176.197 174.700 -0.173 0.000 1.036 4 T CA 2.005 64.010 62.100 -0.159 0.000 1.148 4 T CB -0.264 68.603 68.868 -0.002 0.000 0.863 4 T HN 0.482 nan 8.240 nan 0.000 0.436 5 E N 0.314 120.451 120.200 -0.105 0.000 2.106 5 E HA -0.086 4.314 4.350 0.083 0.000 0.192 5 E C 2.469 179.008 176.600 -0.103 0.000 0.984 5 E CA 1.235 57.584 56.400 -0.084 0.000 0.806 5 E CB -0.197 29.467 29.700 -0.060 0.000 0.750 5 E HN 0.362 nan 8.360 nan 0.000 0.458 6 T N 0.739 115.206 114.554 -0.146 0.000 2.684 6 T HA -0.142 4.258 4.350 0.083 0.000 0.267 6 T C 2.078 176.646 174.700 -0.220 0.000 1.036 6 T CA 1.215 63.232 62.100 -0.138 0.000 1.148 6 T CB -0.194 68.598 68.868 -0.125 0.000 0.863 6 T HN -0.013 nan 8.240 nan 0.000 0.436 7 V N 1.642 121.301 119.914 -0.425 0.000 2.343 7 V HA -0.152 4.018 4.120 0.083 0.000 0.247 7 V C 2.851 178.681 176.094 -0.440 0.000 1.051 7 V CA 1.630 63.575 62.300 -0.591 0.000 1.036 7 V CB -1.205 30.253 31.823 -0.609 0.000 0.654 7 V HN 0.524 nan 8.190 nan 0.000 0.451 8 A N -0.736 121.961 122.820 -0.205 0.000 1.902 8 A HA -0.264 4.106 4.320 0.083 0.000 0.217 8 A C 2.166 179.695 177.584 -0.091 0.000 1.181 8 A CA 2.013 54.003 52.037 -0.078 0.000 0.623 8 A CB -0.803 18.169 19.000 -0.045 0.000 0.818 8 A HN 0.629 nan 8.150 nan 0.000 0.443 9 Y N 0.691 120.860 120.300 -0.220 0.000 2.114 9 Y HA -0.259 4.340 4.550 0.081 0.000 0.282 9 Y C 1.999 177.765 175.900 -0.224 0.000 1.165 9 Y CA 1.968 59.922 58.100 -0.244 0.000 1.148 9 Y CB -0.358 37.970 38.460 -0.219 0.000 0.972 9 Y HN 0.283 nan 8.280 nan 0.000 0.504 10 I N -0.409 119.988 120.570 -0.289 0.000 2.163 10 I HA -0.399 3.821 4.170 0.083 0.000 0.243 10 I C 1.922 177.938 176.117 -0.168 0.000 1.085 10 I CA 2.075 63.173 61.300 -0.337 0.000 1.347 10 I CB -0.600 37.084 38.000 -0.527 0.000 1.044 10 I HN 0.331 nan 8.210 nan 0.000 0.408 11 H N -0.509 118.496 119.070 -0.108 0.000 2.559 11 H HA -0.042 4.565 4.556 0.084 0.000 0.273 11 H C 2.233 177.515 175.328 -0.076 0.000 1.000 11 H CA 0.768 56.785 56.048 -0.051 0.000 1.195 11 H CB 0.108 29.836 29.762 -0.057 0.000 1.368 11 H HN 0.362 nan 8.280 nan 0.000 0.592 12 S N -0.047 115.596 115.700 -0.096 0.000 2.528 12 S HA -0.021 4.499 4.470 0.083 0.000 0.219 12 S C 0.436 174.857 174.600 -0.297 0.000 0.985 12 S CA -0.370 57.694 58.200 -0.226 0.000 0.914 12 S CB -0.309 62.675 63.200 -0.359 0.000 0.776 12 S HN 0.064 nan 8.310 nan 0.000 0.526 13 F N 3.940 123.731 119.950 -0.264 0.000 2.553 13 F HA 0.357 4.937 4.527 0.090 0.000 0.356 13 F C -1.646 174.081 175.800 -0.121 0.000 1.142 13 F CA -1.660 56.200 58.000 -0.234 0.000 1.322 13 F CB 0.191 39.040 39.000 -0.251 0.000 1.126 13 F HN 0.113 nan 8.300 nan 0.000 0.599 14 P HA 0.190 nan 4.420 nan 0.000 0.281 14 P C -1.281 176.053 177.300 0.057 0.000 1.249 14 P CA -0.722 62.391 63.100 0.022 0.000 0.810 14 P CB 0.871 32.560 31.700 -0.018 0.000 1.008 15 R N 2.892 123.414 120.500 0.037 0.000 2.254 15 R HA 0.567 4.957 4.340 0.083 0.000 0.318 15 R C -0.536 175.778 176.300 0.024 0.000 1.031 15 R CA -0.568 55.556 56.100 0.041 0.000 0.905 15 R CB 0.009 30.331 30.300 0.035 0.000 1.050 15 R HN 0.458 nan 8.270 nan 0.000 0.456 16 L N 1.314 122.554 121.223 0.028 0.000 2.301 16 L HA 0.609 4.999 4.340 0.083 0.000 0.264 16 L C 0.314 177.197 176.870 0.021 0.000 1.016 16 L CA -1.626 53.222 54.840 0.015 0.000 0.821 16 L CB 1.674 43.735 42.059 0.003 0.000 1.346 16 L HN 0.728 nan 8.230 nan 0.000 0.429 17 A N 0.875 123.704 122.820 0.015 0.000 2.587 17 A HA 0.406 4.776 4.320 0.083 0.000 0.235 17 A C 0.322 177.920 177.584 0.024 0.000 1.044 17 A CA 0.602 52.649 52.037 0.017 0.000 0.754 17 A CB -0.225 18.783 19.000 0.013 0.000 0.968 17 A HN 0.747 nan 8.150 nan 0.000 0.509 22 H N -0.426 118.687 119.070 0.072 0.000 2.566 22 H HA 0.401 5.012 4.556 0.092 0.000 0.280 22 H C 1.115 176.493 175.328 0.083 0.000 1.042 22 H CA -0.146 55.951 56.048 0.081 0.000 1.168 22 H CB 0.408 30.215 29.762 0.075 0.000 1.340 22 H HN -0.034 nan 8.280 nan 0.000 0.597 23 R N 1.052 121.642 120.500 0.149 0.000 2.081 23 R HA -0.058 4.332 4.340 0.083 0.000 0.235 23 R C 1.934 178.350 176.300 0.193 0.000 1.131 23 R CA 1.256 57.438 56.100 0.136 0.000 0.960 23 R CB 0.004 30.363 30.300 0.097 0.000 0.856 23 R HN 0.309 nan 8.270 nan 0.000 0.436 24 R N -0.418 120.211 120.500 0.215 0.000 2.070 24 R HA -0.083 4.307 4.340 0.083 0.000 0.233 24 R C 2.398 178.884 176.300 0.310 0.000 1.137 24 R CA 1.776 58.058 56.100 0.304 0.000 0.945 24 R CB -0.593 29.783 30.300 0.128 0.000 0.845 24 R HN 0.267 nan 8.270 nan 0.000 0.430 25 I N 1.113 121.807 120.570 0.205 0.000 2.286 25 I HA -0.257 3.963 4.170 0.083 0.000 0.248 25 I C 1.886 178.088 176.117 0.141 0.000 1.115 25 I CA 1.216 62.610 61.300 0.157 0.000 1.392 25 I CB 0.091 38.154 38.000 0.106 0.000 1.065 25 I HN 0.191 nan 8.210 nan 0.000 0.418 26 L N -0.106 121.202 121.223 0.141 0.000 2.141 26 L HA -0.202 4.188 4.340 0.083 0.000 0.209 26 L C 2.454 179.384 176.870 0.100 0.000 1.094 26 L CA 1.470 56.371 54.840 0.102 0.000 0.763 26 L CB -0.857 41.259 42.059 0.094 0.000 0.908 26 L HN 0.217 nan 8.230 nan 0.000 0.437 27 T N 0.166 114.783 114.554 0.104 0.000 2.708 27 T HA -0.209 4.191 4.350 0.083 0.000 0.266 27 T C 1.927 176.637 174.700 0.016 0.000 1.037 27 T CA 1.174 63.271 62.100 -0.005 0.000 1.146 27 T CB -0.173 68.595 68.868 -0.166 0.000 0.865 27 T HN 0.217 nan 8.240 nan 0.000 0.435 28 L N 0.432 121.731 121.223 0.127 0.000 2.027 28 L HA -0.029 4.361 4.340 0.083 0.000 0.206 28 L C 2.367 179.271 176.870 0.058 0.000 1.074 28 L CA 1.400 56.307 54.840 0.112 0.000 0.745 28 L CB -0.349 41.813 42.059 0.172 0.000 0.898 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 L N -1.078 120.187 121.223 0.070 0.000 2.083 29 L HA -0.296 4.094 4.340 0.083 0.000 0.209 29 L C 2.687 179.595 176.870 0.064 0.000 1.083 29 L CA 1.219 56.094 54.840 0.058 0.000 0.752 29 L CB -0.934 41.147 42.059 0.037 0.000 0.899 29 L HN 0.430 nan 8.230 nan 0.000 0.433 30 H N 0.654 119.723 119.070 -0.002 0.000 2.289 30 H HA -0.224 4.383 4.556 0.085 0.000 0.296 30 H C 2.104 177.427 175.328 -0.007 0.000 1.091 30 H CA 1.835 57.877 56.048 -0.009 0.000 1.274 30 H CB 0.245 29.989 29.762 -0.031 0.000 1.364 30 H HN 0.341 nan 8.280 nan 0.000 0.490 31 A N 0.973 123.796 122.820 0.005 0.000 2.024 31 A HA -0.101 4.269 4.320 0.083 0.000 0.220 31 A C 2.474 180.015 177.584 -0.071 0.000 1.164 31 A CA 1.299 53.302 52.037 -0.057 0.000 0.643 31 A CB -0.608 18.366 19.000 -0.044 0.000 0.806 31 A HN 0.460 nan 8.150 nan 0.000 0.451 32 L N -1.353 119.864 121.223 -0.010 0.000 2.653 32 L HA 0.300 4.690 4.340 0.083 0.000 0.231 32 L C 1.365 178.359 176.870 0.206 0.000 1.153 32 L CA 0.381 55.294 54.840 0.122 0.000 0.933 32 L CB -0.054 42.073 42.059 0.112 0.000 1.175 32 L HN 0.519 nan 8.230 nan 0.000 0.473 33 G N 0.178 109.001 108.800 0.038 0.000 2.149 33 G HA2 -0.290 3.720 3.960 0.083 0.000 0.235 33 G HA3 -0.290 3.720 3.960 0.083 0.000 0.235 33 G C 0.242 175.155 174.900 0.021 0.000 1.018 33 G CA -0.079 45.033 45.100 0.020 0.000 0.728 33 G HN 0.434 nan 8.290 nan 0.000 0.508 34 N N -1.359 117.348 118.700 0.011 0.000 2.686 34 N HA -0.157 4.633 4.740 0.083 0.000 0.261 34 N C -0.515 175.004 175.510 0.016 0.000 1.001 34 N CA 1.197 54.253 53.050 0.010 0.000 0.764 34 N CB -0.264 38.223 38.487 -0.001 0.000 0.898 34 N HN 0.491 nan 8.380 nan 0.000 0.544 35 P HA -0.212 nan 4.420 nan 0.000 0.218 35 P C 1.521 178.841 177.300 0.034 0.000 1.149 35 P CA 1.279 64.420 63.100 0.069 0.000 0.817 35 P CB 0.174 31.966 31.700 0.153 0.000 0.785 36 Q N 0.676 120.400 119.800 -0.127 0.000 2.364 36 Q HA -0.177 4.213 4.340 0.083 0.000 0.209 36 Q C 1.615 177.466 176.000 -0.249 0.000 0.977 36 Q CA 1.492 57.029 55.803 -0.444 0.000 0.885 36 Q CB -0.944 27.274 28.738 -0.867 0.000 0.941 36 Q HN 0.396 nan 8.270 nan 0.000 0.464 37 Q N -0.137 119.608 119.800 -0.091 0.000 2.424 37 Q HA 0.063 4.453 4.340 0.083 0.000 0.204 37 Q C 0.222 176.251 176.000 0.048 0.000 0.933 37 Q CA 0.306 56.092 55.803 -0.028 0.000 0.929 37 Q CB 0.503 29.228 28.738 -0.022 0.000 1.037 37 Q HN 0.377 nan 8.270 nan 0.000 0.511 38 Q N -0.553 119.293 119.800 0.078 0.000 2.241 38 Q HA 0.507 4.897 4.340 0.083 0.000 0.262 38 Q C 0.444 176.477 176.000 0.056 0.000 1.014 38 Q CA 0.220 56.055 55.803 0.053 0.000 0.885 38 Q CB 1.441 30.182 28.738 0.006 0.000 1.311 38 Q HN 0.253 nan 8.270 nan 0.000 0.461 39 G N 1.100 109.866 108.800 -0.057 0.000 2.698 39 G HA2 -0.261 3.749 3.960 0.083 0.000 0.233 39 G HA3 -0.261 3.749 3.960 0.083 0.000 0.233 39 G C -0.853 173.868 174.900 -0.297 0.000 1.352 39 G CA -0.405 44.573 45.100 -0.204 0.000 0.879 39 G HN 0.519 nan 8.290 nan 0.000 0.567 40 R N -1.152 119.041 120.500 -0.511 0.000 2.803 40 R HA 0.693 5.083 4.340 0.083 0.000 0.276 40 R C -1.311 174.564 176.300 -0.708 0.000 0.978 40 R CA -0.708 55.167 56.100 -0.375 0.000 0.939 40 R CB 1.746 32.007 30.300 -0.065 0.000 1.179 40 R HN 0.538 nan 8.270 nan 0.000 0.472 41 Y N 0.793 121.124 120.300 0.052 0.000 2.524 41 Y HA 0.514 5.046 4.550 -0.031 0.000 0.347 41 Y C -0.286 175.649 175.900 0.059 0.000 1.005 41 Y CA -0.872 57.241 58.100 0.021 0.000 1.025 41 Y CB 1.911 40.381 38.460 0.016 0.000 1.275 41 Y HN 0.272 nan 8.280 nan 0.000 0.460 42 I N 2.321 122.987 120.570 0.161 0.000 2.389 42 I HA 0.277 4.497 4.170 0.083 0.000 0.288 42 I C -0.772 175.489 176.117 0.240 0.000 0.999 42 I CA -0.449 60.946 61.300 0.158 0.000 1.129 42 I CB 1.418 39.432 38.000 0.023 0.000 1.288 42 I HN 0.651 nan 8.210 nan 0.000 0.444 43 H N 5.923 125.078 119.070 0.143 0.000 2.504 43 H HA 0.631 5.250 4.556 0.105 0.000 0.322 43 H C -1.372 174.024 175.328 0.114 0.000 1.055 43 H CA -0.776 55.354 56.048 0.137 0.000 1.231 43 H CB 1.482 31.320 29.762 0.127 0.000 1.417 43 H HN 0.289 nan 8.280 nan 0.000 0.472 44 V N 4.680 124.721 119.914 0.211 0.000 2.531 44 V HA 0.301 4.471 4.120 0.083 0.000 0.301 44 V C 0.088 176.206 176.094 0.040 0.000 1.034 44 V CA -0.583 61.778 62.300 0.102 0.000 0.865 44 V CB 1.760 33.655 31.823 0.120 0.000 0.995 44 V HN 0.805 nan 8.190 nan 0.000 0.424 45 T N 2.258 116.819 114.554 0.011 0.000 2.883 45 T HA 0.921 5.321 4.350 0.083 0.000 0.296 45 T C -0.396 174.330 174.700 0.042 0.000 1.117 45 T CA 0.237 62.339 62.100 0.003 0.000 1.006 45 T CB 1.945 70.775 68.868 -0.063 0.000 1.191 45 T HN 1.535 nan 8.240 nan 0.000 0.508 46 G N 0.644 109.476 108.800 0.053 0.000 2.350 46 G HA2 0.266 4.276 3.960 0.083 0.000 0.305 46 G HA3 0.266 4.276 3.960 0.083 0.000 0.305 46 G C 0.403 175.369 174.900 0.110 0.000 1.479 46 G CA 0.213 45.359 45.100 0.076 0.000 0.949 46 G HN 0.649 nan 8.290 nan 0.000 0.651 47 T N 0.592 115.215 114.554 0.114 0.000 2.812 47 T HA 0.107 4.507 4.350 0.083 0.000 0.264 47 T C 0.865 175.633 174.700 0.112 0.000 1.042 47 T CA 1.219 63.408 62.100 0.148 0.000 1.140 47 T CB -0.186 68.748 68.868 0.109 0.000 0.870 47 T HN 0.463 nan 8.240 nan 0.000 0.445 48 N N -0.907 117.846 118.700 0.087 0.000 2.242 48 N HA 0.449 5.239 4.740 0.083 0.000 0.292 48 N C 0.507 176.079 175.510 0.102 0.000 1.125 48 N CA 0.314 53.416 53.050 0.086 0.000 0.783 48 N CB 2.238 40.738 38.487 0.021 0.000 1.558 48 N HN 0.302 nan 8.380 nan 0.000 0.472 49 G N 0.888 109.769 108.800 0.136 0.000 2.195 49 G HA2 -0.343 3.667 3.960 0.083 0.000 0.246 49 G HA3 -0.343 3.667 3.960 0.083 0.000 0.246 49 G C 1.010 175.985 174.900 0.124 0.000 0.984 49 G CA 0.804 45.985 45.100 0.136 0.000 0.633 49 G HN 0.613 nan 8.290 nan 0.000 0.525 50 K N 0.863 121.337 120.400 0.123 0.000 2.020 50 K HA -0.109 4.261 4.320 0.083 0.000 0.212 50 K C 2.576 179.252 176.600 0.126 0.000 1.050 50 K CA 2.344 58.700 56.287 0.116 0.000 0.929 50 K CB -0.444 32.120 32.500 0.107 0.000 0.714 50 K HN 0.416 nan 8.250 nan 0.000 0.443 51 S N -0.234 115.554 115.700 0.146 0.000 2.368 51 S HA -0.082 4.438 4.470 0.083 0.000 0.224 51 S C 1.993 176.704 174.600 0.185 0.000 1.029 51 S CA 1.569 59.862 58.200 0.154 0.000 0.988 51 S CB -0.260 63.056 63.200 0.194 0.000 0.838 51 S HN 0.424 nan 8.310 nan 0.000 0.462 52 S N 1.341 117.162 115.700 0.202 0.000 2.353 52 S HA -0.058 4.462 4.470 0.083 0.000 0.222 52 S C 2.228 176.992 174.600 0.273 0.000 1.035 52 S CA 1.272 59.633 58.200 0.268 0.000 1.025 52 S CB -0.776 62.477 63.200 0.089 0.000 0.902 52 S HN 0.710 nan 8.310 nan 0.000 0.440 53 A N 1.548 124.467 122.820 0.165 0.000 1.877 53 A HA 0.047 4.417 4.320 0.083 0.000 0.216 53 A C 2.378 180.048 177.584 0.143 0.000 1.186 53 A CA 1.916 54.038 52.037 0.141 0.000 0.620 53 A CB -1.257 17.808 19.000 0.109 0.000 0.822 53 A HN 0.536 nan 8.150 nan 0.000 0.443 54 A N 0.034 122.929 122.820 0.126 0.000 1.883 54 A HA -0.256 4.114 4.320 0.083 0.000 0.217 54 A C 1.991 179.615 177.584 0.068 0.000 1.186 54 A CA 2.288 54.375 52.037 0.084 0.000 0.624 54 A CB -0.851 18.194 19.000 0.074 0.000 0.822 54 A HN 0.621 nan 8.150 nan 0.000 0.444 55 N N -0.038 118.729 118.700 0.112 0.000 2.069 55 N HA -0.097 4.693 4.740 0.083 0.000 0.191 55 N C 1.786 177.369 175.510 0.122 0.000 1.031 55 N CA 1.994 55.088 53.050 0.074 0.000 0.852 55 N CB -0.365 38.139 38.487 0.027 0.000 1.018 55 N HN 0.384 nan 8.380 nan 0.000 0.423 56 A N 0.428 123.428 122.820 0.300 0.000 1.902 56 A HA -0.103 4.267 4.320 0.083 0.000 0.217 56 A C 2.310 180.001 177.584 0.179 0.000 1.181 56 A CA 1.241 53.476 52.037 0.330 0.000 0.623 56 A CB -0.847 18.372 19.000 0.364 0.000 0.818 56 A HN 0.387 nan 8.150 nan 0.000 0.443 57 I N -0.212 120.422 120.570 0.107 0.000 2.163 57 I HA -0.333 3.887 4.170 0.083 0.000 0.243 57 I C 3.009 179.120 176.117 -0.008 0.000 1.085 57 I CA 1.196 62.518 61.300 0.036 0.000 1.347 57 I CB -0.368 37.636 38.000 0.007 0.000 1.044 57 I HN 0.374 nan 8.210 nan 0.000 0.408 58 A N 0.117 122.916 122.820 -0.034 0.000 1.883 58 A HA -0.271 4.099 4.320 0.083 0.000 0.217 58 A C 2.243 179.824 177.584 -0.006 0.000 1.186 58 A CA 1.766 53.752 52.037 -0.085 0.000 0.624 58 A CB -1.024 17.874 19.000 -0.169 0.000 0.822 58 A HN 0.432 nan 8.150 nan 0.000 0.444 59 H N -0.586 118.542 119.070 0.097 0.000 2.319 59 H HA -0.117 4.492 4.556 0.088 0.000 0.299 59 H C 2.366 177.692 175.328 -0.003 0.000 1.092 59 H CA 1.858 57.902 56.048 -0.007 0.000 1.302 59 H CB -0.664 29.021 29.762 -0.128 0.000 1.373 59 H HN 0.281 nan 8.280 nan 0.000 0.497 60 V N 1.266 121.260 119.914 0.132 0.000 2.295 60 V HA -0.239 3.931 4.120 0.083 0.000 0.246 60 V C 2.879 179.015 176.094 0.069 0.000 1.049 60 V CA 1.523 63.871 62.300 0.080 0.000 1.024 60 V CB -0.668 31.190 31.823 0.058 0.000 0.648 60 V HN 0.242 nan 8.190 nan 0.000 0.447 61 L N -0.521 120.720 121.223 0.029 0.000 2.141 61 L HA -0.171 4.219 4.340 0.083 0.000 0.209 61 L C 2.528 179.411 176.870 0.022 0.000 1.094 61 L CA 1.457 56.302 54.840 0.009 0.000 0.763 61 L CB -0.616 41.360 42.059 -0.137 0.000 0.908 61 L HN 0.387 nan 8.230 nan 0.000 0.437 62 E N 0.350 120.558 120.200 0.014 0.000 2.051 62 E HA -0.230 4.170 4.350 0.083 0.000 0.192 62 E C 2.349 178.991 176.600 0.069 0.000 0.991 62 E CA 1.238 57.656 56.400 0.030 0.000 0.799 62 E CB -0.204 29.530 29.700 0.055 0.000 0.748 62 E HN 0.491 nan 8.360 nan 0.000 0.449 63 A N 1.245 124.113 122.820 0.080 0.000 1.940 63 A HA -0.218 4.152 4.320 0.083 0.000 0.219 63 A C 2.250 179.895 177.584 0.101 0.000 1.176 63 A CA 1.909 53.991 52.037 0.075 0.000 0.631 63 A CB -0.683 18.351 19.000 0.056 0.000 0.814 63 A HN 0.327 nan 8.150 nan 0.000 0.446 64 S N -1.677 114.114 115.700 0.152 0.000 2.555 64 S HA 0.322 4.842 4.470 0.083 0.000 0.230 64 S C 1.353 176.180 174.600 0.377 0.000 0.978 64 S CA 1.260 59.610 58.200 0.250 0.000 0.934 64 S CB -0.378 63.056 63.200 0.389 0.000 0.766 64 S HN 1.995 nan 8.310 nan 0.000 0.533 65 G N 0.153 109.115 108.800 0.270 0.000 2.163 65 G HA2 -0.157 3.853 3.960 0.083 0.000 0.213 65 G HA3 -0.157 3.853 3.960 0.083 0.000 0.213 65 G C -0.190 174.825 174.900 0.191 0.000 0.991 65 G CA -0.043 45.222 45.100 0.274 0.000 0.653 65 G HN 0.511 nan 8.290 nan 0.000 0.518 66 L N 1.538 122.783 121.223 0.038 0.000 2.334 66 L HA 0.530 4.920 4.340 0.083 0.000 0.277 66 L C 0.664 177.445 176.870 -0.147 0.000 1.075 66 L CA -0.611 54.107 54.840 -0.203 0.000 0.804 66 L CB 1.394 43.222 42.059 -0.384 0.000 1.174 66 L HN 0.065 nan 8.230 nan 0.000 0.438 67 T N 2.555 117.002 114.554 -0.178 0.000 2.761 67 T HA 0.350 4.750 4.350 0.083 0.000 0.296 67 T C -0.107 174.453 174.700 -0.234 0.000 0.934 67 T CA -0.279 61.722 62.100 -0.166 0.000 1.091 67 T CB 0.774 69.553 68.868 -0.148 0.000 0.896 67 T HN 0.216 nan 8.240 nan 0.000 0.515 68 V N 3.307 123.083 119.914 -0.230 0.000 2.444 68 V HA 0.630 4.800 4.120 0.083 0.000 0.294 68 V C 0.771 176.649 176.094 -0.360 0.000 1.022 68 V CA -1.018 61.096 62.300 -0.311 0.000 0.850 68 V CB 1.822 33.482 31.823 -0.272 0.000 0.992 68 V HN 0.991 nan 8.190 nan 0.000 0.426 69 G N 3.529 111.995 108.800 -0.558 0.000 2.444 69 G HA2 0.572 4.582 3.960 0.083 0.000 0.268 69 G HA3 0.572 4.582 3.960 0.083 0.000 0.268 69 G C -1.183 173.298 174.900 -0.700 0.000 1.203 69 G CA -0.261 44.316 45.100 -0.872 0.000 0.835 69 G HN 0.612 nan 8.290 nan 0.000 0.543 70 L N 1.892 122.908 121.223 -0.345 0.000 2.439 70 L HA 0.566 4.957 4.340 0.083 0.000 0.270 70 L C -1.857 175.152 176.870 0.232 0.000 0.972 70 L CA -1.172 53.590 54.840 -0.129 0.000 0.836 70 L CB 1.833 43.731 42.059 -0.269 0.000 1.255 70 L HN 0.503 nan 8.230 nan 0.000 0.404 71 Y N 4.322 124.694 120.300 0.120 0.000 2.356 71 Y HA 0.736 5.344 4.550 0.096 0.000 0.334 71 Y C -0.508 175.445 175.900 0.090 0.000 0.958 71 Y CA -0.335 57.863 58.100 0.164 0.000 1.196 71 Y CB 1.241 39.817 38.460 0.194 0.000 1.137 71 Y HN 0.759 nan 8.280 nan 0.000 0.485 72 T N 3.009 117.479 114.554 -0.141 0.000 2.841 72 T HA 0.522 4.922 4.350 0.083 0.000 0.296 72 T C -1.156 173.459 174.700 -0.141 0.000 1.166 72 T CA -0.678 61.352 62.100 -0.117 0.000 1.007 72 T CB 1.033 69.894 68.868 -0.011 0.000 1.253 72 T HN 0.449 nan 8.240 nan 0.000 0.511 73 S N 4.279 119.952 115.700 -0.044 0.000 2.416 73 S HA 0.445 4.965 4.470 0.083 0.000 0.287 73 S C -2.281 172.382 174.600 0.105 0.000 1.139 73 S CA -0.840 57.361 58.200 0.001 0.000 1.058 73 S CB 0.681 63.894 63.200 0.022 0.000 0.967 73 S HN 0.569 nan 8.310 nan 0.000 0.495 74 P HA 0.305 nan 4.420 nan 0.000 0.276 74 P C -0.089 177.358 177.300 0.245 0.000 1.244 74 P CA -0.554 62.638 63.100 0.154 0.000 0.801 74 P CB 0.608 32.344 31.700 0.061 0.000 1.006 75 F N -0.377 119.586 119.950 0.021 0.000 2.582 75 F HA 0.147 4.723 4.527 0.082 0.000 0.290 75 F C 1.299 177.109 175.800 0.017 0.000 1.115 75 F CA 0.214 58.229 58.000 0.025 0.000 1.445 75 F CB -0.018 39.018 39.000 0.059 0.000 1.126 75 F HN 0.046 nan 8.300 nan 0.000 0.574 76 I N 1.224 121.902 120.570 0.180 0.000 2.696 76 I HA -0.049 4.171 4.170 0.083 0.000 0.284 76 I C 1.151 177.307 176.117 0.065 0.000 1.129 76 I CA 0.141 61.499 61.300 0.097 0.000 1.410 76 I CB 0.441 38.493 38.000 0.086 0.000 1.399 76 I HN 0.068 nan 8.210 nan 0.000 0.579 77 M N 4.127 123.758 119.600 0.051 0.000 2.493 77 M HA 0.140 4.670 4.480 0.083 0.000 0.244 77 M C 0.597 176.958 176.300 0.101 0.000 1.182 77 M CA 0.051 55.382 55.300 0.051 0.000 0.981 77 M CB -0.745 31.871 32.600 0.027 0.000 1.551 77 M HN 0.469 nan 8.290 nan 0.000 0.476 78 R N -0.581 119.988 120.500 0.115 0.000 2.308 78 R HA 0.087 4.477 4.340 0.083 0.000 0.305 78 R C 0.867 177.284 176.300 0.196 0.000 1.053 78 R CA -0.195 56.011 56.100 0.176 0.000 0.957 78 R CB 0.745 31.139 30.300 0.156 0.000 1.022 78 R HN 0.074 nan 8.270 nan 0.000 0.461 79 F N 4.047 124.094 119.950 0.162 0.000 2.087 79 F HA -0.311 4.265 4.527 0.081 0.000 0.299 79 F C 1.254 177.135 175.800 0.135 0.000 1.100 79 F CA 2.238 60.331 58.000 0.155 0.000 1.226 79 F CB -0.000 39.084 39.000 0.141 0.000 0.983 79 F HN 0.671 nan 8.300 nan 0.000 0.479 80 N N 0.310 119.155 118.700 0.242 0.000 2.348 80 N HA -0.203 4.587 4.740 0.083 0.000 0.185 80 N C 1.526 177.039 175.510 0.006 0.000 1.019 80 N CA 1.296 54.430 53.050 0.139 0.000 0.880 80 N CB -0.471 38.115 38.487 0.164 0.000 0.965 80 N HN 0.358 nan 8.380 nan 0.000 0.437 81 E N 0.610 120.807 120.200 -0.005 0.000 2.338 81 E HA 0.001 4.402 4.350 0.083 0.000 0.197 81 E C 1.416 177.995 176.600 -0.034 0.000 1.007 81 E CA 0.594 56.995 56.400 0.002 0.000 0.849 81 E CB 0.111 29.830 29.700 0.031 0.000 0.774 81 E HN 0.327 nan 8.360 nan 0.000 0.506 82 R N -0.563 119.857 120.500 -0.134 0.000 2.189 82 R HA 0.105 4.495 4.340 0.083 0.000 0.218 82 R C 0.148 176.486 176.300 0.064 0.000 1.074 82 R CA 0.623 56.656 56.100 -0.112 0.000 0.991 82 R CB 0.240 30.367 30.300 -0.289 0.000 0.883 82 R HN 0.152 nan 8.270 nan 0.000 0.457 83 I N 1.308 121.906 120.570 0.048 0.000 2.448 83 I HA 0.278 4.498 4.170 0.083 0.000 0.281 83 I C -0.641 175.579 176.117 0.171 0.000 1.027 83 I CA -0.213 61.175 61.300 0.146 0.000 1.111 83 I CB 1.600 39.570 38.000 -0.050 0.000 1.236 83 I HN -0.122 nan 8.210 nan 0.000 0.452 84 M N 6.407 126.152 119.600 0.241 0.000 2.535 84 M HA 0.612 5.143 4.480 0.083 0.000 0.314 84 M C -0.941 175.460 176.300 0.169 0.000 1.153 84 M CA -0.576 54.804 55.300 0.133 0.000 0.924 84 M CB 3.152 35.716 32.600 -0.061 0.000 1.710 84 M HN 0.356 nan 8.290 nan 0.000 0.451 85 I N 2.069 122.711 120.570 0.119 0.000 2.418 85 I HA 0.234 4.454 4.170 0.083 0.000 0.287 85 I C -0.697 175.405 176.117 -0.024 0.000 1.008 85 I CA -0.475 60.838 61.300 0.022 0.000 1.104 85 I CB 1.766 39.794 38.000 0.046 0.000 1.264 85 I HN 0.715 nan 8.210 nan 0.000 0.438 86 D N 5.109 125.459 120.400 -0.083 0.000 2.701 86 D HA -0.256 4.434 4.640 0.083 0.000 0.235 86 D C 0.418 176.763 176.300 0.075 0.000 1.155 86 D CA 1.181 55.173 54.000 -0.014 0.000 0.649 86 D CB -1.165 39.641 40.800 0.009 0.000 1.050 86 D HN 0.831 nan 8.370 nan 0.000 0.425 87 H N -2.612 116.419 119.070 -0.066 0.000 3.179 87 H HA -0.184 4.425 4.556 0.088 0.000 0.250 87 H C -0.048 175.281 175.328 0.002 0.000 1.142 87 H CA 1.546 57.563 56.048 -0.051 0.000 1.165 87 H CB -0.367 29.356 29.762 -0.064 0.000 1.253 87 H HN 0.177 nan 8.280 nan 0.000 0.325 88 E N 1.152 121.397 120.200 0.075 0.000 2.115 88 E HA 0.238 4.638 4.350 0.083 0.000 0.282 88 E C -2.290 174.356 176.600 0.076 0.000 0.987 88 E CA -2.093 54.351 56.400 0.072 0.000 0.797 88 E CB 0.934 30.674 29.700 0.068 0.000 1.086 88 E HN 0.186 nan 8.360 nan 0.000 0.397 89 P HA 0.035 nan 4.420 nan 0.000 0.267 89 P C 0.437 177.780 177.300 0.071 0.000 1.200 89 P CA -0.085 63.053 63.100 0.063 0.000 0.772 89 P CB 0.523 32.254 31.700 0.051 0.000 0.855 90 I N 4.454 125.052 120.570 0.048 0.000 2.919 90 I HA -0.033 4.187 4.170 0.083 0.000 0.299 90 I C -2.025 174.097 176.117 0.008 0.000 1.221 90 I CA -1.448 59.837 61.300 -0.026 0.000 1.424 90 I CB 0.352 38.162 38.000 -0.316 0.000 1.358 90 I HN 0.268 nan 8.210 nan 0.000 0.551 91 P HA 0.040 nan 4.420 nan 0.000 0.268 91 P C -0.052 177.243 177.300 -0.008 0.000 1.208 91 P CA -0.114 62.991 63.100 0.008 0.000 0.777 91 P CB 0.517 32.234 31.700 0.028 0.000 0.875 92 D N 1.618 121.963 120.400 -0.091 0.000 2.116 92 D HA -0.210 4.480 4.640 0.083 0.000 0.193 92 D C 1.911 178.236 176.300 0.041 0.000 0.998 92 D CA 2.200 56.111 54.000 -0.149 0.000 0.836 92 D CB -0.767 39.704 40.800 -0.548 0.000 0.951 92 D HN 0.380 nan 8.370 nan 0.000 0.449 93 A N 0.773 123.603 122.820 0.017 0.000 1.898 93 A HA 0.028 4.398 4.320 0.083 0.000 0.216 93 A C 2.309 179.939 177.584 0.075 0.000 1.181 93 A CA 2.139 54.208 52.037 0.053 0.000 0.620 93 A CB -0.778 18.243 19.000 0.035 0.000 0.819 93 A HN 0.234 nan 8.150 nan 0.000 0.442 94 A N -0.448 122.414 122.820 0.069 0.000 1.908 94 A HA -0.077 4.293 4.320 0.083 0.000 0.218 94 A C 2.131 179.748 177.584 0.054 0.000 1.181 94 A CA 1.798 53.886 52.037 0.085 0.000 0.627 94 A CB -0.624 18.438 19.000 0.104 0.000 0.818 94 A HN 0.644 nan 8.150 nan 0.000 0.445 95 L N -0.090 121.157 121.223 0.040 0.000 2.017 95 L HA -0.111 4.279 4.340 0.083 0.000 0.208 95 L C 2.428 179.360 176.870 0.104 0.000 1.073 95 L CA 1.864 56.744 54.840 0.066 0.000 0.745 95 L CB -0.572 41.587 42.059 0.167 0.000 0.894 95 L HN 0.164 nan 8.230 nan 0.000 0.432 96 V N 0.405 120.397 119.914 0.131 0.000 2.252 96 V HA -0.346 3.824 4.120 0.083 0.000 0.249 96 V C 2.394 178.537 176.094 0.082 0.000 1.056 96 V CA 2.145 64.505 62.300 0.100 0.000 1.022 96 V CB -0.922 30.965 31.823 0.105 0.000 0.641 96 V HN 0.530 nan 8.190 nan 0.000 0.445 97 N N 0.211 118.970 118.700 0.099 0.000 2.188 97 N HA -0.075 4.715 4.740 0.083 0.000 0.184 97 N C 1.809 177.404 175.510 0.142 0.000 1.018 97 N CA 1.577 54.699 53.050 0.119 0.000 0.858 97 N CB -0.511 38.056 38.487 0.134 0.000 0.989 97 N HN 0.509 nan 8.380 nan 0.000 0.426 98 A N 0.567 123.476 122.820 0.149 0.000 1.898 98 A HA -0.036 4.335 4.320 0.083 0.000 0.216 98 A C 2.471 180.067 177.584 0.020 0.000 1.181 98 A CA 1.059 53.175 52.037 0.133 0.000 0.620 98 A CB -0.762 18.348 19.000 0.183 0.000 0.819 98 A HN 0.082 nan 8.150 nan 0.000 0.442 99 V N 0.028 119.995 119.914 0.088 0.000 2.332 99 V HA -0.284 3.886 4.120 0.083 0.000 0.248 99 V C 3.060 179.229 176.094 0.126 0.000 1.055 99 V CA 2.002 64.418 62.300 0.194 0.000 1.038 99 V CB -1.192 30.751 31.823 0.200 0.000 0.651 99 V HN 0.620 nan 8.190 nan 0.000 0.450 100 A N -0.736 122.111 122.820 0.045 0.000 1.902 100 A HA -0.249 4.121 4.320 0.083 0.000 0.217 100 A C 2.121 179.704 177.584 -0.002 0.000 1.181 100 A CA 2.081 54.117 52.037 -0.003 0.000 0.623 100 A CB -0.726 18.284 19.000 0.016 0.000 0.818 100 A HN 0.523 nan 8.150 nan 0.000 0.443 101 F N 0.553 120.405 119.950 -0.164 0.000 2.134 101 F HA -0.143 4.435 4.527 0.085 0.000 0.299 101 F C 2.233 177.829 175.800 -0.341 0.000 1.097 101 F CA 1.978 59.806 58.000 -0.287 0.000 1.264 101 F CB -0.047 38.656 39.000 -0.495 0.000 1.001 101 F HN 0.038 nan 8.300 nan 0.000 0.479 102 V N 0.647 120.437 119.914 -0.207 0.000 2.453 102 V HA -0.238 3.932 4.120 0.083 0.000 0.247 102 V C 2.456 178.573 176.094 0.039 0.000 1.048 102 V CA 1.980 64.135 62.300 -0.241 0.000 1.049 102 V CB -0.854 30.675 31.823 -0.490 0.000 0.672 102 V HN 0.288 nan 8.190 nan 0.000 0.457 103 R N 0.777 121.407 120.500 0.217 0.000 2.094 103 R HA -0.231 4.159 4.340 0.083 0.000 0.239 103 R C 2.320 178.646 176.300 0.042 0.000 1.137 103 R CA 2.031 58.269 56.100 0.229 0.000 0.943 103 R CB -0.585 29.723 30.300 0.013 0.000 0.850 103 R HN 0.456 nan 8.270 nan 0.000 0.433 104 A N 0.715 123.474 122.820 -0.101 0.000 1.883 104 A HA -0.173 4.197 4.320 0.083 0.000 0.217 104 A C 2.436 179.914 177.584 -0.176 0.000 1.186 104 A CA 1.985 53.924 52.037 -0.163 0.000 0.624 104 A CB -1.063 17.785 19.000 -0.253 0.000 0.822 104 A HN 0.607 nan 8.150 nan 0.000 0.444 105 A N -0.469 122.188 122.820 -0.271 0.000 1.892 105 A HA -0.148 4.222 4.320 0.083 0.000 0.218 105 A C 2.245 179.804 177.584 -0.042 0.000 1.188 105 A CA 1.668 53.582 52.037 -0.205 0.000 0.631 105 A CB -0.662 18.180 19.000 -0.263 0.000 0.822 105 A HN 0.538 nan 8.150 nan 0.000 0.447 106 L N -0.794 120.468 121.223 0.065 0.000 2.017 106 L HA -0.200 4.190 4.340 0.083 0.000 0.208 106 L C 2.584 179.556 176.870 0.170 0.000 1.073 106 L CA 2.107 57.075 54.840 0.212 0.000 0.745 106 L CB -0.505 41.769 42.059 0.359 0.000 0.894 106 L HN 0.544 nan 8.230 nan 0.000 0.432 107 E N -0.503 119.759 120.200 0.102 0.000 2.077 107 E HA -0.260 4.140 4.350 0.083 0.000 0.193 107 E C 2.238 178.857 176.600 0.032 0.000 0.989 107 E CA 1.059 57.498 56.400 0.065 0.000 0.800 107 E CB 0.001 29.717 29.700 0.026 0.000 0.746 107 E HN 0.383 nan 8.360 nan 0.000 0.452 108 R N 0.313 120.810 120.500 -0.006 0.000 2.091 108 R HA -0.139 4.251 4.340 0.083 0.000 0.238 108 R C 2.378 178.666 176.300 -0.020 0.000 1.136 108 R CA 1.047 57.132 56.100 -0.026 0.000 0.959 108 R CB -0.197 30.067 30.300 -0.060 0.000 0.856 108 R HN 0.176 nan 8.270 nan 0.000 0.437 109 L N 0.170 121.382 121.223 -0.019 0.000 2.056 109 L HA -0.194 4.196 4.340 0.083 0.000 0.207 109 L C 2.285 179.162 176.870 0.011 0.000 1.078 109 L CA 1.355 56.151 54.840 -0.075 0.000 0.749 109 L CB -0.279 41.653 42.059 -0.211 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 Q N -0.695 119.174 119.800 0.116 0.000 2.364 110 Q HA -0.236 4.154 4.340 0.083 0.000 0.207 110 Q C 2.085 178.127 176.000 0.071 0.000 0.970 110 Q CA 0.880 56.768 55.803 0.142 0.000 0.888 110 Q CB -0.014 28.816 28.738 0.153 0.000 0.951 110 Q HN 0.506 nan 8.270 nan 0.000 0.469 111 Q N 0.667 120.489 119.800 0.038 0.000 2.172 111 Q HA -0.175 4.215 4.340 0.083 0.000 0.200 111 Q C 1.915 177.921 176.000 0.010 0.000 0.964 111 Q CA 1.191 57.005 55.803 0.018 0.000 0.855 111 Q CB 0.276 29.017 28.738 0.005 0.000 0.918 111 Q HN 0.512 nan 8.270 nan 0.000 0.444 112 Q N -0.708 119.092 119.800 -0.000 0.000 2.339 112 Q HA 0.007 4.397 4.340 0.083 0.000 0.205 112 Q C 0.375 176.375 176.000 0.000 0.000 0.925 112 Q CA 0.320 56.117 55.803 -0.010 0.000 0.898 112 Q CB 0.298 29.017 28.738 -0.031 0.000 1.013 112 Q HN 0.122 nan 8.270 nan 0.000 0.504 113 Q N 0.027 119.839 119.800 0.020 0.000 2.490 113 Q HA 0.469 4.859 4.340 0.083 0.000 0.255 113 Q C -0.229 175.835 176.000 0.105 0.000 0.997 113 Q CA -0.150 55.686 55.803 0.056 0.000 0.709 113 Q CB 1.516 30.286 28.738 0.054 0.000 1.255 113 Q HN 0.264 nan 8.270 nan 0.000 0.486 114 A N 3.576 126.440 122.820 0.073 0.000 1.948 114 A HA -0.157 4.213 4.320 0.083 0.000 0.220 114 A C 0.971 178.603 177.584 0.081 0.000 1.177 114 A CA 1.670 53.747 52.037 0.067 0.000 0.636 114 A CB 0.042 19.066 19.000 0.040 0.000 0.815 114 A HN 0.805 nan 8.150 nan 0.000 0.449 115 D N -1.766 118.689 120.400 0.091 0.000 2.427 115 D HA 0.167 4.857 4.640 0.083 0.000 0.224 115 D C -0.521 175.838 176.300 0.099 0.000 1.157 115 D CA -0.315 53.728 54.000 0.072 0.000 0.828 115 D CB -0.039 40.787 40.800 0.043 0.000 0.974 115 D HN 0.381 nan 8.370 nan 0.000 0.498 116 F N 2.079 122.046 119.950 0.029 0.000 2.495 116 F HA 0.201 4.776 4.527 0.080 0.000 0.365 116 F C 0.297 176.134 175.800 0.062 0.000 1.090 116 F CA 0.145 58.171 58.000 0.043 0.000 1.235 116 F CB 0.423 39.449 39.000 0.043 0.000 1.119 116 F HN -0.213 nan 8.300 nan 0.000 0.562 117 N N 3.101 121.263 118.700 -0.896 0.000 2.853 117 N HA 0.629 5.419 4.740 0.083 0.000 0.258 117 N C -1.686 173.400 175.510 -0.705 0.000 1.444 117 N CA -0.223 52.458 53.050 -0.615 0.000 0.837 117 N CB 2.226 40.591 38.487 -0.204 0.000 1.489 117 N HN 0.456 nan 8.380 nan 0.000 0.529 118 V N -2.020 117.763 119.914 -0.217 0.000 3.102 118 V HA 0.754 4.924 4.120 0.083 0.000 0.312 118 V C 0.610 176.732 176.094 0.046 0.000 1.135 118 V CA -0.746 61.497 62.300 -0.096 0.000 1.022 118 V CB 0.923 32.721 31.823 -0.040 0.000 1.056 118 V HN 0.798 nan 8.190 nan 0.000 0.436 119 T N -1.821 112.754 114.554 0.036 0.000 2.788 119 T HA 0.284 4.684 4.350 0.083 0.000 0.287 119 T C 0.950 175.666 174.700 0.028 0.000 1.007 119 T CA 0.781 62.934 62.100 0.089 0.000 1.005 119 T CB 1.124 70.066 68.868 0.123 0.000 1.012 119 T HN 1.047 nan 8.240 nan 0.000 0.530 120 E N 0.031 120.301 120.200 0.117 0.000 2.038 120 E HA -0.181 4.219 4.350 0.083 0.000 0.195 120 E C 1.664 178.353 176.600 0.148 0.000 1.000 120 E CA 1.170 57.621 56.400 0.085 0.000 0.803 120 E CB -0.280 29.545 29.700 0.208 0.000 0.750 120 E HN 0.703 nan 8.360 nan 0.000 0.448 121 F N 1.848 121.848 119.950 0.083 0.000 2.161 121 F HA -0.147 4.434 4.527 0.091 0.000 0.300 121 F C 1.944 177.801 175.800 0.095 0.000 1.089 121 F CA 1.845 59.913 58.000 0.113 0.000 1.282 121 F CB -0.125 38.936 39.000 0.102 0.000 1.010 121 F HN 0.075 nan 8.300 nan 0.000 0.485 122 E N -0.712 119.498 120.200 0.017 0.000 2.051 122 E HA -0.259 4.141 4.350 0.083 0.000 0.192 122 E C 2.156 178.671 176.600 -0.142 0.000 0.991 122 E CA 1.600 57.955 56.400 -0.076 0.000 0.799 122 E CB -0.569 29.146 29.700 0.025 0.000 0.748 122 E HN 0.496 nan 8.360 nan 0.000 0.449 123 F N 1.367 121.109 119.950 -0.348 0.000 2.095 123 F HA -0.198 4.387 4.527 0.096 0.000 0.298 123 F C 2.003 177.631 175.800 -0.287 0.000 1.104 123 F CA 1.421 59.159 58.000 -0.437 0.000 1.232 123 F CB -0.050 38.367 39.000 -0.972 0.000 0.987 123 F HN -0.087 nan 8.300 nan 0.000 0.475 124 I N -0.568 119.966 120.570 -0.059 0.000 2.226 124 I HA -0.299 3.921 4.170 0.083 0.000 0.245 124 I C 2.234 178.154 176.117 -0.327 0.000 1.100 124 I CA 1.692 62.967 61.300 -0.042 0.000 1.374 124 I CB -0.923 37.217 38.000 0.233 0.000 1.057 124 I HN 0.122 nan 8.210 nan 0.000 0.413 125 T N 0.753 115.038 114.554 -0.449 0.000 2.746 125 T HA -0.137 4.263 4.350 0.083 0.000 0.267 125 T C 2.076 176.480 174.700 -0.494 0.000 1.039 125 T CA 1.463 63.171 62.100 -0.654 0.000 1.142 125 T CB -0.295 68.200 68.868 -0.621 0.000 0.866 125 T HN 0.472 nan 8.240 nan 0.000 0.444 126 A N 1.109 123.746 122.820 -0.306 0.000 1.902 126 A HA 0.042 4.412 4.320 0.083 0.000 0.217 126 A C 2.284 179.750 177.584 -0.195 0.000 1.181 126 A CA 1.199 53.139 52.037 -0.163 0.000 0.623 126 A CB -0.867 18.028 19.000 -0.175 0.000 0.818 126 A HN 0.489 nan 8.150 nan 0.000 0.443 127 L N -0.450 120.545 121.223 -0.380 0.000 2.012 127 L HA -0.108 4.282 4.340 0.083 0.000 0.210 127 L C 2.510 179.258 176.870 -0.203 0.000 1.073 127 L CA 1.800 56.465 54.840 -0.291 0.000 0.748 127 L CB -0.657 41.161 42.059 -0.400 0.000 0.891 127 L HN 0.396 nan 8.230 nan 0.000 0.431 128 G N -1.230 107.271 108.800 -0.497 0.000 2.459 128 G HA2 -0.334 3.676 3.960 0.083 0.000 0.217 128 G HA3 -0.334 3.676 3.960 0.083 0.000 0.217 128 G C 1.241 175.702 174.900 -0.731 0.000 1.183 128 G CA 1.035 45.620 45.100 -0.858 0.000 0.776 128 G HN 0.390 nan 8.290 nan 0.000 0.552 129 Y N -0.764 119.333 120.300 -0.338 0.000 2.165 129 Y HA -0.095 4.496 4.550 0.069 0.000 0.286 129 Y C 2.474 178.394 175.900 0.034 0.000 1.155 129 Y CA 0.834 58.907 58.100 -0.044 0.000 1.164 129 Y CB -0.724 37.716 38.460 -0.034 0.000 0.978 129 Y HN 0.426 nan 8.280 nan 0.000 0.513 130 W N -0.679 120.625 121.300 0.007 0.000 2.355 130 W HA -0.308 4.412 4.660 0.100 0.000 0.309 130 W C 2.469 178.965 176.519 -0.037 0.000 1.206 130 W CA 2.067 59.405 57.345 -0.013 0.000 1.284 130 W CB -1.036 28.407 29.460 -0.027 0.000 1.145 130 W HN 0.175 nan 8.180 nan 0.000 0.502 131 Y N -0.010 120.236 120.300 -0.090 0.000 2.128 131 Y HA -0.268 4.337 4.550 0.091 0.000 0.284 131 Y C 2.191 177.938 175.900 -0.255 0.000 1.154 131 Y CA 2.322 60.250 58.100 -0.288 0.000 1.149 131 Y CB -1.238 37.087 38.460 -0.225 0.000 0.976 131 Y HN 0.035 nan 8.280 nan 0.000 0.505 132 F N -0.395 119.454 119.950 -0.170 0.000 2.126 132 F HA -0.269 4.275 4.527 0.028 0.000 0.299 132 F C 2.342 177.963 175.800 -0.298 0.000 1.096 132 F CA 0.674 58.526 58.000 -0.248 0.000 1.255 132 F CB -0.186 38.773 39.000 -0.069 0.000 0.997 132 F HN -0.037 nan 8.300 nan 0.000 0.479 133 R N 0.479 120.930 120.500 -0.082 0.000 2.073 133 R HA -0.145 4.245 4.340 0.083 0.000 0.229 133 R C 2.016 178.099 176.300 -0.361 0.000 1.120 133 R CA 0.923 56.906 56.100 -0.194 0.000 0.967 133 R CB -1.265 28.945 30.300 -0.151 0.000 0.862 133 R HN 0.392 nan 8.270 nan 0.000 0.436 134 Q N 0.625 120.064 119.800 -0.600 0.000 2.096 134 Q HA -0.160 4.230 4.340 0.083 0.000 0.208 134 Q C 1.433 177.163 176.000 -0.449 0.000 0.993 134 Q CA 1.571 56.978 55.803 -0.659 0.000 0.862 134 Q CB 0.107 28.268 28.738 -0.960 0.000 0.915 134 Q HN 0.107 nan 8.270 nan 0.000 0.416 135 R N 0.140 120.362 120.500 -0.463 0.000 2.313 135 R HA 0.021 4.411 4.340 0.083 0.000 0.199 135 R C 0.136 176.278 176.300 -0.263 0.000 0.958 135 R CA 0.458 56.333 56.100 -0.375 0.000 1.047 135 R CB 0.059 30.059 30.300 -0.500 0.000 0.955 135 R HN 0.452 nan 8.270 nan 0.000 0.481 136 Q N 0.284 119.937 119.800 -0.245 0.000 2.463 136 Q HA -0.120 4.270 4.340 0.083 0.000 0.299 136 Q C 0.098 175.981 176.000 -0.194 0.000 1.353 136 Q CA 0.594 56.280 55.803 -0.195 0.000 0.828 136 Q CB -2.076 26.562 28.738 -0.166 0.000 1.157 136 Q HN 0.287 nan 8.270 nan 0.000 0.436 137 V N -2.748 117.039 119.914 -0.212 0.000 2.872 137 V HA -0.021 4.149 4.120 0.083 0.000 0.307 137 V C 1.343 177.283 176.094 -0.257 0.000 1.072 137 V CA 0.394 62.548 62.300 -0.242 0.000 1.148 137 V CB 1.034 32.674 31.823 -0.304 0.000 0.954 137 V HN 0.234 nan 8.190 nan 0.000 0.490 138 D N 1.682 121.922 120.400 -0.267 0.000 2.144 138 D HA 0.004 4.694 4.640 0.083 0.000 0.199 138 D C 0.517 176.644 176.300 -0.289 0.000 0.984 138 D CA 1.902 55.737 54.000 -0.275 0.000 0.834 138 D CB 0.549 41.152 40.800 -0.329 0.000 0.955 138 D HN 0.535 nan 8.370 nan 0.000 0.465 139 V N -0.776 118.919 119.914 -0.365 0.000 3.077 139 V HA 0.590 4.760 4.120 0.083 0.000 0.299 139 V C -1.894 173.903 176.094 -0.496 0.000 1.276 139 V CA -0.780 61.264 62.300 -0.427 0.000 0.993 139 V CB 2.127 33.638 31.823 -0.520 0.000 1.076 139 V HN 0.058 nan 8.190 nan 0.000 0.434 140 A N 5.185 127.701 122.820 -0.507 0.000 2.318 140 A HA 0.814 5.184 4.320 0.083 0.000 0.317 140 A C -0.906 176.553 177.584 -0.208 0.000 1.159 140 A CA -0.526 51.208 52.037 -0.505 0.000 0.799 140 A CB 1.635 20.340 19.000 -0.492 0.000 1.194 140 A HN 1.157 nan 8.150 nan 0.000 0.479 141 V N 4.550 124.328 119.914 -0.226 0.000 2.385 141 V HA 0.250 4.420 4.120 0.083 0.000 0.269 141 V C -0.367 175.767 176.094 0.066 0.000 1.043 141 V CA -0.222 62.038 62.300 -0.067 0.000 0.906 141 V CB 0.616 32.371 31.823 -0.112 0.000 0.995 141 V HN 0.642 nan 8.190 nan 0.000 0.467 142 I N 4.639 125.321 120.570 0.187 0.000 2.354 142 I HA 0.411 4.631 4.170 0.083 0.000 0.286 142 I C 0.408 176.714 176.117 0.315 0.000 1.007 142 I CA -0.547 60.928 61.300 0.292 0.000 1.167 142 I CB 1.344 39.513 38.000 0.282 0.000 1.320 142 I HN 0.641 nan 8.210 nan 0.000 0.458 143 E N 4.782 125.111 120.200 0.215 0.000 2.229 143 E HA 0.291 4.692 4.350 0.083 0.000 0.283 143 E C -0.378 176.336 176.600 0.190 0.000 1.030 143 E CA -0.580 55.913 56.400 0.155 0.000 0.836 143 E CB 1.995 31.727 29.700 0.054 0.000 1.068 143 E HN 0.268 nan 8.360 nan 0.000 0.401 144 V N 3.452 123.478 119.914 0.187 0.000 2.788 144 V HA -0.081 4.089 4.120 0.083 0.000 0.307 144 V C 1.527 177.671 176.094 0.082 0.000 1.069 144 V CA 1.072 63.477 62.300 0.174 0.000 1.173 144 V CB 1.143 32.990 31.823 0.040 0.000 0.925 144 V HN 1.006 nan 8.190 nan 0.000 0.492 145 G N 5.044 113.876 108.800 0.054 0.000 2.464 145 G HA2 0.009 4.019 3.960 0.083 0.000 0.214 145 G HA3 0.009 4.019 3.960 0.083 0.000 0.214 145 G C 0.356 175.123 174.900 -0.222 0.000 1.218 145 G CA 0.530 45.448 45.100 -0.303 0.000 0.794 145 G HN 0.569 nan 8.290 nan 0.000 0.542 146 I N -1.532 118.898 120.570 -0.234 0.000 2.692 146 I HA 0.517 4.737 4.170 0.083 0.000 0.293 146 I C 0.870 176.816 176.117 -0.285 0.000 1.200 146 I CA -0.117 60.975 61.300 -0.348 0.000 1.036 146 I CB 2.154 39.918 38.000 -0.393 0.000 1.258 146 I HN 0.562 nan 8.210 nan 0.000 0.421 147 G N 4.093 112.692 108.800 -0.335 0.000 2.687 147 G HA2 -0.061 3.949 3.960 0.083 0.000 0.303 147 G HA3 -0.061 3.949 3.960 0.083 0.000 0.303 147 G C 0.610 175.468 174.900 -0.070 0.000 1.209 147 G CA 0.556 45.537 45.100 -0.199 0.000 0.968 147 G HN 1.564 nan 8.290 nan 0.000 0.549 148 G N -1.293 107.503 108.800 -0.007 0.000 4.432 148 G HA2 0.212 4.222 3.960 0.083 0.000 0.158 148 G HA3 0.212 4.222 3.960 0.083 0.000 0.158 148 G C 0.717 175.686 174.900 0.116 0.000 1.637 148 G CA 1.173 46.285 45.100 0.020 0.000 0.900 148 G HN 1.157 nan 8.290 nan 0.000 0.292 149 D N 1.057 121.544 120.400 0.145 0.000 2.723 149 D HA -0.223 4.467 4.640 0.083 0.000 0.208 149 D C 2.447 178.903 176.300 0.261 0.000 1.050 149 D CA 3.552 57.667 54.000 0.192 0.000 0.893 149 D CB -0.365 40.577 40.800 0.237 0.000 1.062 149 D HN 0.613 nan 8.370 nan 0.000 0.478 150 T N -2.630 112.062 114.554 0.231 0.000 3.163 150 T HA 0.164 4.564 4.350 0.083 0.000 0.252 150 T C 0.235 175.137 174.700 0.337 0.000 1.056 150 T CA -0.097 62.121 62.100 0.197 0.000 0.947 150 T CB -0.029 68.885 68.868 0.077 0.000 1.016 150 T HN 0.048 nan 8.240 nan 0.000 0.554 151 D N 0.967 121.573 120.400 0.343 0.000 2.372 151 D HA 0.269 4.959 4.640 0.083 0.000 0.243 151 D C 1.143 177.652 176.300 0.347 0.000 1.121 151 D CA -0.100 54.079 54.000 0.298 0.000 0.898 151 D CB 1.206 42.141 40.800 0.224 0.000 1.202 151 D HN 0.045 nan 8.370 nan 0.000 0.428 152 S N 0.777 116.726 115.700 0.414 0.000 2.419 152 S HA -0.188 4.332 4.470 0.083 0.000 0.233 152 S C 1.977 176.650 174.600 0.120 0.000 1.016 152 S CA 1.362 59.722 58.200 0.266 0.000 0.974 152 S CB -0.531 62.813 63.200 0.240 0.000 0.786 152 S HN 0.798 nan 8.310 nan 0.000 0.492 153 T N 0.009 114.720 114.554 0.262 0.000 3.035 153 T HA -0.005 4.395 4.350 0.083 0.000 0.268 153 T C 0.966 175.744 174.700 0.130 0.000 1.109 153 T CA 0.762 63.022 62.100 0.267 0.000 1.119 153 T CB -0.499 68.622 68.868 0.422 0.000 0.900 153 T HN 0.184 nan 8.240 nan 0.000 0.503 154 N N 2.048 120.763 118.700 0.025 0.000 3.254 154 N HA 0.150 4.940 4.740 0.083 0.000 0.308 154 N C 0.399 175.741 175.510 -0.281 0.000 1.281 154 N CA -0.153 52.897 53.050 0.000 0.000 1.212 154 N CB 0.002 38.564 38.487 0.124 0.000 1.478 154 N HN 0.496 nan 8.380 nan 0.000 0.548 155 V N -0.766 118.990 119.914 -0.264 0.000 3.111 155 V HA 0.411 4.581 4.120 0.083 0.000 0.343 155 V C 0.226 176.112 176.094 -0.346 0.000 1.417 155 V CA -0.554 61.581 62.300 -0.274 0.000 1.142 155 V CB -1.183 30.481 31.823 -0.264 0.000 1.114 155 V HN 0.191 nan 8.190 nan 0.000 0.520 156 I N -2.984 117.378 120.570 -0.347 0.000 2.934 156 I HA 0.831 5.052 4.170 0.083 0.000 0.306 156 I C -0.488 175.519 176.117 -0.183 0.000 1.110 156 I CA -0.749 60.290 61.300 -0.434 0.000 1.019 156 I CB 2.380 39.891 38.000 -0.815 0.000 1.227 156 I HN -0.127 nan 8.210 nan 0.000 0.434 157 T N 4.266 118.761 114.554 -0.098 0.000 2.821 157 T HA 0.485 4.885 4.350 0.083 0.000 0.307 157 T C -2.395 172.366 174.700 0.103 0.000 1.034 157 T CA -0.942 61.172 62.100 0.023 0.000 0.953 157 T CB 0.887 69.777 68.868 0.036 0.000 0.968 157 T HN 0.519 nan 8.240 nan 0.000 0.462 158 P HA 0.348 nan 4.420 nan 0.000 0.278 158 P C 0.822 178.233 177.300 0.185 0.000 1.266 158 P CA -0.559 62.672 63.100 0.218 0.000 0.807 158 P CB 1.143 32.986 31.700 0.240 0.000 1.094 159 V N -0.229 119.812 119.914 0.210 0.000 2.591 159 V HA -0.015 4.155 4.120 0.083 0.000 0.249 159 V C 1.287 177.480 176.094 0.165 0.000 1.053 159 V CA 1.261 63.660 62.300 0.165 0.000 1.068 159 V CB -0.005 31.940 31.823 0.203 0.000 0.689 159 V HN 0.453 nan 8.190 nan 0.000 0.462 160 V N -1.239 118.798 119.914 0.204 0.000 3.048 160 V HA 0.606 4.776 4.120 0.083 0.000 0.303 160 V C -1.009 175.195 176.094 0.184 0.000 1.214 160 V CA -0.324 62.083 62.300 0.179 0.000 0.984 160 V CB 2.718 34.649 31.823 0.180 0.000 1.054 160 V HN 0.234 nan 8.190 nan 0.000 0.430 161 S N 3.396 119.192 115.700 0.160 0.000 2.578 161 S HA 0.880 5.400 4.470 0.083 0.000 0.301 161 S C -0.917 173.762 174.600 0.131 0.000 1.091 161 S CA -0.598 57.690 58.200 0.147 0.000 1.032 161 S CB 1.848 65.114 63.200 0.110 0.000 1.064 161 S HN 0.788 nan 8.310 nan 0.000 0.508 162 V N 2.748 122.728 119.914 0.110 0.000 2.638 162 V HA 0.505 4.675 4.120 0.083 0.000 0.306 162 V C -0.895 175.253 176.094 0.089 0.000 1.052 162 V CA -0.552 61.820 62.300 0.120 0.000 0.885 162 V CB 1.683 33.579 31.823 0.121 0.000 0.999 162 V HN 0.782 nan 8.190 nan 0.000 0.424 163 L N 4.698 125.990 121.223 0.115 0.000 2.442 163 L HA 0.313 4.703 4.340 0.083 0.000 0.261 163 L C 1.505 178.451 176.870 0.127 0.000 1.000 163 L CA -0.151 54.743 54.840 0.090 0.000 0.882 163 L CB 1.965 44.059 42.059 0.059 0.000 1.207 163 L HN 0.953 nan 8.230 nan 0.000 0.443 164 T N 0.634 115.255 114.554 0.112 0.000 2.708 164 T HA -0.095 4.305 4.350 0.083 0.000 0.266 164 T C 0.490 175.252 174.700 0.104 0.000 1.037 164 T CA 1.230 63.398 62.100 0.113 0.000 1.146 164 T CB 0.042 68.967 68.868 0.094 0.000 0.865 164 T HN 0.691 nan 8.240 nan 0.000 0.435 165 E N -1.095 119.160 120.200 0.092 0.000 2.392 165 E HA 0.505 4.905 4.350 0.083 0.000 0.281 165 E C -2.284 174.360 176.600 0.073 0.000 1.088 165 E CA -1.111 55.339 56.400 0.083 0.000 0.850 165 E CB 1.304 31.043 29.700 0.065 0.000 1.267 165 E HN 0.012 nan 8.360 nan 0.000 0.438 166 V N 1.222 121.177 119.914 0.068 0.000 2.444 166 V HA 0.924 5.094 4.120 0.083 0.000 0.294 166 V C -0.357 175.769 176.094 0.053 0.000 1.022 166 V CA 0.230 62.566 62.300 0.061 0.000 0.850 166 V CB 0.787 32.642 31.823 0.054 0.000 0.992 166 V HN 0.930 nan 8.190 nan 0.000 0.426 167 A N 3.002 125.854 122.820 0.053 0.000 2.583 167 A HA 0.885 5.255 4.320 0.083 0.000 0.289 167 A C 0.922 178.533 177.584 0.044 0.000 1.151 167 A CA 0.108 52.167 52.037 0.037 0.000 0.695 167 A CB 1.122 20.132 19.000 0.016 0.000 1.290 167 A HN 1.495 nan 8.150 nan 0.000 0.419 168 L N -0.214 121.027 121.223 0.030 0.000 2.042 168 L HA -0.130 4.260 4.340 0.083 0.000 0.210 168 L C 1.814 178.705 176.870 0.035 0.000 1.076 168 L CA 3.294 58.154 54.840 0.035 0.000 0.749 168 L CB -2.010 40.062 42.059 0.021 0.000 0.893 168 L HN 0.885 nan 8.230 nan 0.000 0.432 169 D N -0.931 119.473 120.400 0.007 0.000 2.653 169 D HA -0.336 4.354 4.640 0.083 0.000 0.199 169 D C 1.296 177.588 176.300 -0.014 0.000 1.042 169 D CA 2.573 56.557 54.000 -0.027 0.000 0.876 169 D CB -0.565 40.198 40.800 -0.063 0.000 1.010 169 D HN 0.866 nan 8.370 nan 0.000 0.473 170 H N 0.942 120.016 119.070 0.008 0.000 3.383 170 H HA 0.022 4.629 4.556 0.084 0.000 0.283 170 H C 1.711 177.036 175.328 -0.005 0.000 1.218 170 H CA -0.265 55.780 56.048 -0.004 0.000 1.223 170 H CB 0.125 29.878 29.762 -0.015 0.000 1.352 170 H HN 0.125 nan 8.280 nan 0.000 0.654 171 Q N 0.776 120.645 119.800 0.115 0.000 2.172 171 Q HA -0.162 4.228 4.340 0.083 0.000 0.200 171 Q C 2.541 178.591 176.000 0.084 0.000 0.964 171 Q CA 1.375 57.233 55.803 0.093 0.000 0.855 171 Q CB 0.148 28.941 28.738 0.093 0.000 0.918 171 Q HN 0.682 nan 8.270 nan 0.000 0.444 172 K N 0.418 120.869 120.400 0.085 0.000 2.057 172 K HA -0.150 4.220 4.320 0.083 0.000 0.207 172 K C 1.980 178.602 176.600 0.036 0.000 1.049 172 K CA 1.667 57.996 56.287 0.070 0.000 0.931 172 K CB -0.546 31.990 32.500 0.059 0.000 0.714 172 K HN 0.196 nan 8.250 nan 0.000 0.440 173 L N -0.786 120.447 121.223 0.016 0.000 2.362 173 L HA 0.272 4.662 4.340 0.083 0.000 0.204 173 L C 2.992 179.788 176.870 -0.122 0.000 1.060 173 L CA 1.098 55.905 54.840 -0.055 0.000 0.827 173 L CB -0.226 41.783 42.059 -0.083 0.000 1.027 173 L HN 0.293 nan 8.230 nan 0.000 0.474 174 L N -1.011 120.139 121.223 -0.122 0.000 2.127 174 L HA 0.668 5.058 4.340 0.083 0.000 0.203 174 L C 1.158 178.044 176.870 0.027 0.000 1.080 174 L CA 1.446 56.219 54.840 -0.112 0.000 0.768 174 L CB -1.285 40.730 42.059 -0.073 0.000 0.924 174 L HN 0.397 nan 8.230 nan 0.000 0.444 175 G N -3.844 104.912 108.800 -0.073 0.000 2.336 175 G HA2 0.322 4.332 3.960 0.083 0.000 0.300 175 G HA3 0.322 4.332 3.960 0.083 0.000 0.300 175 G C -0.277 174.509 174.900 -0.190 0.000 1.375 175 G CA 0.155 45.115 45.100 -0.233 0.000 0.885 175 G HN 0.458 nan 8.290 nan 0.000 0.599 176 H N -0.469 118.627 119.070 0.042 0.000 2.539 176 H HA 0.212 4.819 4.556 0.084 0.000 0.269 176 H C 1.270 176.615 175.328 0.028 0.000 0.980 176 H CA 1.184 57.251 56.048 0.031 0.000 1.152 176 H CB 0.251 30.027 29.762 0.024 0.000 1.407 176 H HN 0.704 nan 8.280 nan 0.000 0.564 177 T N -2.319 112.290 114.554 0.091 0.000 2.916 177 T HA 0.305 4.705 4.350 0.083 0.000 0.292 177 T C 1.305 176.033 174.700 0.046 0.000 1.055 177 T CA -0.811 61.329 62.100 0.067 0.000 1.009 177 T CB 1.743 70.642 68.868 0.053 0.000 1.118 177 T HN -0.245 nan 8.240 nan 0.000 0.497 178 I N 1.146 121.741 120.570 0.042 0.000 2.208 178 I HA -0.172 4.048 4.170 0.083 0.000 0.245 178 I C 2.655 178.788 176.117 0.027 0.000 1.097 178 I CA 1.613 62.935 61.300 0.037 0.000 1.363 178 I CB -1.960 36.062 38.000 0.037 0.000 1.051 178 I HN 0.798 nan 8.210 nan 0.000 0.413 179 T N 1.491 116.057 114.554 0.019 0.000 2.652 179 T HA -0.182 4.218 4.350 0.083 0.000 0.267 179 T C 2.069 176.762 174.700 -0.011 0.000 1.039 179 T CA 1.858 63.959 62.100 0.003 0.000 1.153 179 T CB -0.437 68.431 68.868 0.001 0.000 0.863 179 T HN 0.476 nan 8.240 nan 0.000 0.428 180 A N 0.944 123.759 122.820 -0.008 0.000 1.902 180 A HA -0.036 4.334 4.320 0.083 0.000 0.217 180 A C 2.317 179.912 177.584 0.019 0.000 1.181 180 A CA 1.337 53.357 52.037 -0.027 0.000 0.623 180 A CB -0.784 18.198 19.000 -0.029 0.000 0.818 180 A HN 0.556 nan 8.150 nan 0.000 0.443 181 I N -0.435 120.168 120.570 0.054 0.000 2.286 181 I HA -0.215 4.005 4.170 0.083 0.000 0.245 181 I C 2.964 179.122 176.117 0.069 0.000 1.104 181 I CA 0.904 62.259 61.300 0.091 0.000 1.397 181 I CB -0.411 37.629 38.000 0.066 0.000 1.072 181 I HN 0.339 nan 8.210 nan 0.000 0.417 182 A N 1.106 123.945 122.820 0.031 0.000 1.908 182 A HA -0.242 4.128 4.320 0.083 0.000 0.218 182 A C 2.329 179.906 177.584 -0.013 0.000 1.181 182 A CA 1.763 53.806 52.037 0.010 0.000 0.627 182 A CB -0.496 18.503 19.000 -0.001 0.000 0.818 182 A HN 0.321 nan 8.150 nan 0.000 0.445 183 K N -0.914 119.461 120.400 -0.041 0.000 2.063 183 K HA -0.101 4.269 4.320 0.083 0.000 0.208 183 K C 0.844 177.389 176.600 -0.091 0.000 1.048 183 K CA 0.884 57.117 56.287 -0.089 0.000 0.928 183 K CB -0.332 32.082 32.500 -0.142 0.000 0.713 183 K HN 0.592 nan 8.250 nan 0.000 0.442 187 G N 1.377 110.179 108.800 0.003 0.000 2.470 187 G HA2 -0.037 3.973 3.960 0.083 0.000 0.220 187 G HA3 -0.037 3.973 3.960 0.083 0.000 0.220 187 G C 1.283 176.209 174.900 0.042 0.000 1.121 187 G CA 1.469 46.589 45.100 0.033 0.000 0.766 187 G HN 1.210 nan 8.290 nan 0.000 0.553 188 I N -1.655 118.916 120.570 0.001 0.000 3.684 188 I HA 0.374 4.594 4.170 0.083 0.000 0.304 188 I C 0.326 176.467 176.117 0.039 0.000 1.278 188 I CA -0.348 60.950 61.300 -0.002 0.000 1.272 188 I CB 0.065 37.919 38.000 -0.243 0.000 1.029 188 I HN -0.134 nan 8.210 nan 0.000 0.458 189 I N 3.287 123.867 120.570 0.015 0.000 2.416 189 I HA 0.241 4.461 4.170 0.083 0.000 0.288 189 I C 0.063 176.202 176.117 0.036 0.000 1.051 189 I CA 0.029 61.340 61.300 0.018 0.000 1.375 189 I CB 0.390 38.373 38.000 -0.028 0.000 1.407 189 I HN 0.080 nan 8.210 nan 0.000 0.516 190 K N 6.104 126.536 120.400 0.053 0.000 2.340 190 K HA 0.493 4.863 4.320 0.083 0.000 0.244 190 K C -0.430 176.199 176.600 0.047 0.000 0.973 190 K CA -1.115 55.205 56.287 0.055 0.000 0.828 190 K CB 1.512 34.055 32.500 0.071 0.000 1.226 190 K HN 0.440 nan 8.250 nan 0.000 0.437 191 R N 0.162 120.687 120.500 0.041 0.000 2.486 191 R HA 0.002 4.392 4.340 0.083 0.000 0.303 191 R C 0.944 177.270 176.300 0.043 0.000 0.958 191 R CA 1.522 57.644 56.100 0.037 0.000 1.077 191 R CB -0.413 29.907 30.300 0.032 0.000 0.921 191 R HN 0.970 nan 8.270 nan 0.000 0.406 192 G N 3.037 111.864 108.800 0.046 0.000 2.189 192 G HA2 -0.265 3.745 3.960 0.083 0.000 0.267 192 G HA3 -0.265 3.745 3.960 0.083 0.000 0.267 192 G C 0.232 175.168 174.900 0.059 0.000 0.975 192 G CA -0.111 45.019 45.100 0.050 0.000 0.644 192 G HN 0.479 nan 8.290 nan 0.000 0.537 193 I N 2.496 123.106 120.570 0.066 0.000 2.315 193 I HA 0.307 4.527 4.170 0.083 0.000 0.291 193 I C -1.695 174.479 176.117 0.094 0.000 1.006 193 I CA -3.164 58.184 61.300 0.080 0.000 1.265 193 I CB 0.788 38.841 38.000 0.088 0.000 1.387 193 I HN -0.107 nan 8.210 nan 0.000 0.475 194 P HA 0.012 nan 4.420 nan 0.000 0.267 194 P C -0.425 176.963 177.300 0.147 0.000 1.200 194 P CA 0.120 63.299 63.100 0.132 0.000 0.772 194 P CB 1.377 33.153 31.700 0.127 0.000 0.855 195 V N 3.827 123.852 119.914 0.185 0.000 2.588 195 V HA 0.342 4.512 4.120 0.083 0.000 0.304 195 V C -0.754 175.528 176.094 0.314 0.000 1.042 195 V CA -0.854 61.562 62.300 0.193 0.000 0.877 195 V CB 2.261 34.142 31.823 0.097 0.000 0.996 195 V HN 0.195 nan 8.190 nan 0.000 0.425 196 V N 6.275 126.356 119.914 0.279 0.000 2.398 196 V HA 0.716 4.886 4.120 0.083 0.000 0.286 196 V C 0.348 176.676 176.094 0.389 0.000 1.026 196 V CA 0.099 62.607 62.300 0.347 0.000 0.868 196 V CB 1.651 33.592 31.823 0.197 0.000 0.982 196 V HN 1.078 nan 8.190 nan 0.000 0.443 197 T N 1.623 116.503 114.554 0.543 0.000 2.916 197 T HA 0.766 5.167 4.350 0.083 0.000 0.292 197 T C 0.368 175.339 174.700 0.453 0.000 1.064 197 T CA -0.121 62.255 62.100 0.462 0.000 1.011 197 T CB 1.780 70.951 68.868 0.505 0.000 1.152 197 T HN 0.873 nan 8.240 nan 0.000 0.510 198 G N 0.556 109.540 108.800 0.307 0.000 2.631 198 G HA2 0.240 4.250 3.960 0.083 0.000 0.271 198 G HA3 0.240 4.250 3.960 0.083 0.000 0.271 198 G C 0.035 175.093 174.900 0.264 0.000 1.302 198 G CA -0.681 44.556 45.100 0.228 0.000 1.002 198 G HN 0.843 nan 8.290 nan 0.000 0.519 199 N N 0.127 118.985 118.700 0.264 0.000 2.605 199 N HA 0.100 4.890 4.740 0.083 0.000 0.258 199 N C 0.466 176.076 175.510 0.168 0.000 1.156 199 N CA -0.177 52.991 53.050 0.197 0.000 1.008 199 N CB -0.535 38.069 38.487 0.195 0.000 1.354 199 N HN 0.319 nan 8.380 nan 0.000 0.509 200 L N 1.725 123.067 121.223 0.199 0.000 2.483 200 L HA 0.079 4.469 4.340 0.083 0.000 0.276 200 L C 0.989 177.934 176.870 0.126 0.000 1.213 200 L CA -0.736 54.203 54.840 0.164 0.000 0.843 200 L CB 0.196 42.373 42.059 0.196 0.000 1.107 200 L HN 0.219 nan 8.230 nan 0.000 0.487 201 V N 0.487 120.457 119.914 0.093 0.000 2.999 201 V HA 0.069 4.239 4.120 0.083 0.000 0.307 201 V C -1.411 174.729 176.094 0.076 0.000 1.084 201 V CA -1.042 61.301 62.300 0.072 0.000 1.155 201 V CB -0.031 31.824 31.823 0.054 0.000 0.975 201 V HN 0.646 nan 8.190 nan 0.000 0.490 202 P HA -0.184 nan 4.420 nan 0.000 0.217 202 P C 1.095 178.431 177.300 0.061 0.000 1.158 202 P CA 1.956 65.095 63.100 0.064 0.000 0.887 202 P CB 0.087 31.815 31.700 0.046 0.000 0.792 203 D N -0.888 119.540 120.400 0.047 0.000 2.144 203 D HA -0.104 4.586 4.640 0.083 0.000 0.199 203 D C 2.023 178.343 176.300 0.033 0.000 0.984 203 D CA 1.666 55.688 54.000 0.036 0.000 0.834 203 D CB -0.704 40.115 40.800 0.031 0.000 0.955 203 D HN 0.129 nan 8.370 nan 0.000 0.465 204 A N 0.759 123.605 122.820 0.043 0.000 1.930 204 A HA 0.122 4.492 4.320 0.083 0.000 0.215 204 A C 2.280 179.886 177.584 0.036 0.000 1.176 204 A CA 1.648 53.706 52.037 0.035 0.000 0.632 204 A CB -0.551 18.479 19.000 0.051 0.000 0.819 204 A HN 0.205 nan 8.150 nan 0.000 0.445 205 A N 0.161 123.038 122.820 0.095 0.000 1.908 205 A HA 0.119 4.489 4.320 0.083 0.000 0.218 205 A C 2.482 180.122 177.584 0.093 0.000 1.181 205 A CA 2.129 54.270 52.037 0.172 0.000 0.627 205 A CB -0.984 18.168 19.000 0.253 0.000 0.818 205 A HN 1.015 nan 8.150 nan 0.000 0.445 206 A N -0.616 122.243 122.820 0.066 0.000 1.902 206 A HA 0.002 4.372 4.320 0.083 0.000 0.217 206 A C 2.238 179.811 177.584 -0.018 0.000 1.181 206 A CA 1.766 53.826 52.037 0.038 0.000 0.623 206 A CB -0.958 18.063 19.000 0.036 0.000 0.818 206 A HN 0.389 nan 8.150 nan 0.000 0.443 207 V N -0.423 119.469 119.914 -0.038 0.000 2.287 207 V HA -0.244 3.927 4.120 0.083 0.000 0.248 207 V C 2.578 178.585 176.094 -0.144 0.000 1.053 207 V CA 2.109 64.366 62.300 -0.072 0.000 1.027 207 V CB -0.743 31.046 31.823 -0.057 0.000 0.646 207 V HN 0.377 nan 8.190 nan 0.000 0.447 208 V N 0.061 119.835 119.914 -0.233 0.000 2.358 208 V HA -0.217 3.953 4.120 0.083 0.000 0.246 208 V C 2.690 178.447 176.094 -0.562 0.000 1.047 208 V CA 1.820 63.840 62.300 -0.466 0.000 1.035 208 V CB -1.076 30.332 31.823 -0.691 0.000 0.658 208 V HN 0.557 nan 8.190 nan 0.000 0.452 209 A N 0.197 122.757 122.820 -0.433 0.000 1.892 209 A HA -0.213 4.157 4.320 0.083 0.000 0.218 209 A C 2.433 179.975 177.584 -0.071 0.000 1.188 209 A CA 2.437 54.386 52.037 -0.146 0.000 0.631 209 A CB -0.881 18.195 19.000 0.127 0.000 0.822 209 A HN 0.584 nan 8.150 nan 0.000 0.447 210 A N -0.413 122.367 122.820 -0.067 0.000 1.902 210 A HA -0.142 4.228 4.320 0.083 0.000 0.217 210 A C 2.080 179.630 177.584 -0.057 0.000 1.181 210 A CA 2.371 54.384 52.037 -0.040 0.000 0.623 210 A CB -0.438 18.543 19.000 -0.033 0.000 0.818 210 A HN 0.490 nan 8.150 nan 0.000 0.443 211 K N 0.238 120.578 120.400 -0.099 0.000 2.009 211 K HA -0.138 4.232 4.320 0.083 0.000 0.210 211 K C 1.841 178.395 176.600 -0.077 0.000 1.049 211 K CA 2.126 58.358 56.287 -0.092 0.000 0.929 211 K CB -0.737 31.690 32.500 -0.122 0.000 0.714 211 K HN 0.493 nan 8.250 nan 0.000 0.440 212 V N -1.438 118.407 119.914 -0.114 0.000 2.626 212 V HA -0.011 4.159 4.120 0.083 0.000 0.252 212 V C 2.101 178.202 176.094 0.012 0.000 1.067 212 V CA 1.622 63.893 62.300 -0.049 0.000 1.081 212 V CB -1.054 30.742 31.823 -0.045 0.000 0.686 212 V HN 0.294 nan 8.190 nan 0.000 0.468 213 A N 1.863 124.690 122.820 0.011 0.000 1.933 213 A HA -0.176 4.195 4.320 0.083 0.000 0.218 213 A C 2.547 180.143 177.584 0.020 0.000 1.175 213 A CA 2.833 54.888 52.037 0.030 0.000 0.628 213 A CB -1.255 17.762 19.000 0.029 0.000 0.814 213 A HN 0.821 nan 8.150 nan 0.000 0.444 214 T N -2.786 111.771 114.554 0.006 0.000 2.896 214 T HA -0.110 4.290 4.350 0.083 0.000 0.263 214 T C 1.796 176.503 174.700 0.012 0.000 1.050 214 T CA 2.013 64.117 62.100 0.006 0.000 1.140 214 T CB -0.974 67.893 68.868 -0.002 0.000 0.877 214 T HN 0.579 nan 8.240 nan 0.000 0.457 215 T N -2.051 112.510 114.554 0.011 0.000 3.067 215 T HA 0.391 4.792 4.350 0.083 0.000 0.257 215 T C 1.993 176.712 174.700 0.031 0.000 1.105 215 T CA 0.726 62.838 62.100 0.019 0.000 1.104 215 T CB -0.687 68.190 68.868 0.016 0.000 0.925 215 T HN 1.013 nan 8.240 nan 0.000 0.498 216 G N 1.218 110.040 108.800 0.037 0.000 2.168 216 G HA2 -0.272 3.738 3.960 0.083 0.000 0.257 216 G HA3 -0.272 3.738 3.960 0.083 0.000 0.257 216 G C 0.177 175.116 174.900 0.065 0.000 0.997 216 G CA 0.241 45.371 45.100 0.050 0.000 0.708 216 G HN 0.726 nan 8.290 nan 0.000 0.520 217 S N 0.102 115.842 115.700 0.068 0.000 2.549 217 S HA 0.318 4.838 4.470 0.083 0.000 0.283 217 S C 0.597 175.278 174.600 0.136 0.000 1.320 217 S CA -0.037 58.217 58.200 0.090 0.000 1.058 217 S CB 1.331 64.575 63.200 0.074 0.000 0.882 217 S HN 0.641 nan 8.310 nan 0.000 0.498 218 Q N 2.068 121.953 119.800 0.142 0.000 2.300 218 Q HA 0.024 4.414 4.340 0.083 0.000 0.280 218 Q C -1.214 174.956 176.000 0.283 0.000 1.033 218 Q CA -0.004 55.908 55.803 0.182 0.000 0.903 218 Q CB 0.405 29.228 28.738 0.141 0.000 1.195 218 Q HN 0.703 nan 8.270 nan 0.000 0.386 219 W N 7.034 128.384 121.300 0.084 0.000 2.411 219 W HA 0.429 5.139 4.660 0.083 0.000 0.317 219 W C -2.086 174.514 176.519 0.134 0.000 1.030 219 W CA -1.144 56.264 57.345 0.104 0.000 1.239 219 W CB 0.381 29.894 29.460 0.087 0.000 1.304 219 W HN 0.577 nan 8.180 nan 0.000 0.437 220 L N 7.588 129.018 121.223 0.345 0.000 2.280 220 L HA 0.510 4.900 4.340 0.083 0.000 0.287 220 L C 0.137 177.208 176.870 0.336 0.000 1.023 220 L CA -0.897 54.092 54.840 0.247 0.000 0.819 220 L CB 1.344 43.582 42.059 0.300 0.000 1.212 220 L HN 0.382 nan 8.230 nan 0.000 0.420 221 R N 3.543 124.037 120.500 -0.009 0.000 2.480 221 R HA 0.379 4.769 4.340 0.083 0.000 0.306 221 R C -0.747 175.323 176.300 -0.383 0.000 0.958 221 R CA -0.593 55.434 56.100 -0.122 0.000 0.861 221 R CB 1.173 31.120 30.300 -0.589 0.000 1.171 221 R HN 0.344 nan 8.270 nan 0.000 0.445 222 F N 4.790 124.330 119.950 -0.683 0.000 2.629 222 F HA 0.009 4.586 4.527 0.083 0.000 0.377 222 F C 0.335 175.799 175.800 -0.559 0.000 1.101 222 F CA 1.442 58.795 58.000 -1.078 0.000 1.301 222 F CB 0.387 39.060 39.000 -0.544 0.000 1.062 222 F HN 0.944 nan 8.300 nan 0.000 0.583 223 D N 2.115 121.729 120.400 -1.310 0.000 3.079 223 D HA -0.267 4.423 4.640 0.083 0.000 0.214 223 D C 1.207 177.215 176.300 -0.487 0.000 1.145 223 D CA 1.418 54.905 54.000 -0.854 0.000 0.958 223 D CB -0.712 39.691 40.800 -0.662 0.000 1.117 223 D HN 0.815 nan 8.370 nan 0.000 0.416 224 R N -0.454 119.770 120.500 -0.459 0.000 2.411 224 R HA 0.073 4.463 4.340 0.083 0.000 0.176 224 R C 0.939 177.090 176.300 -0.247 0.000 1.072 224 R CA 0.392 56.301 56.100 -0.318 0.000 1.132 224 R CB 0.514 30.615 30.300 -0.332 0.000 1.203 224 R HN -0.075 nan 8.270 nan 0.000 0.537 225 D N -0.023 120.254 120.400 -0.206 0.000 2.355 225 D HA 0.088 4.778 4.640 0.083 0.000 0.206 225 D C 0.084 176.440 176.300 0.094 0.000 1.010 225 D CA 0.592 54.580 54.000 -0.020 0.000 0.875 225 D CB 0.680 41.536 40.800 0.093 0.000 0.966 225 D HN 0.133 nan 8.370 nan 0.000 0.512 226 F N 0.036 119.904 119.950 -0.138 0.000 2.668 226 F HA 0.602 5.180 4.527 0.086 0.000 0.309 226 F C -0.788 174.859 175.800 -0.256 0.000 1.117 226 F CA -1.084 56.806 58.000 -0.183 0.000 0.951 226 F CB 1.536 40.511 39.000 -0.042 0.000 1.323 226 F HN -0.191 nan 8.300 nan 0.000 0.451 227 S N 0.264 115.839 115.700 -0.209 0.000 2.636 227 S HA 0.706 5.226 4.470 0.083 0.000 0.266 227 S C -2.113 172.496 174.600 0.015 0.000 1.147 227 S CA -0.854 57.127 58.200 -0.366 0.000 0.815 227 S CB 1.491 64.414 63.200 -0.462 0.000 1.119 227 S HN 1.004 nan 8.310 nan 0.000 0.470 228 V N 2.750 122.727 119.914 0.105 0.000 2.276 228 V HA 0.399 4.569 4.120 0.083 0.000 0.268 228 V C -1.557 174.601 176.094 0.106 0.000 1.032 228 V CA -1.317 61.122 62.300 0.232 0.000 0.810 228 V CB 0.763 32.789 31.823 0.339 0.000 1.060 228 V HN 0.868 nan 8.190 nan 0.000 0.446 229 P HA 0.010 nan 4.420 nan 0.000 0.225 229 P C 0.197 177.520 177.300 0.037 0.000 1.156 229 P CA 0.760 63.867 63.100 0.011 0.000 0.787 229 P CB 0.615 32.306 31.700 -0.016 0.000 0.802 230 K N -0.096 120.353 120.400 0.081 0.000 2.427 230 K HA 0.743 5.113 4.320 0.083 0.000 0.252 230 K C -1.188 175.496 176.600 0.140 0.000 0.931 230 K CA -0.730 55.604 56.287 0.079 0.000 0.793 230 K CB 2.942 35.472 32.500 0.050 0.000 1.211 230 K HN -0.133 nan 8.250 nan 0.000 0.426 231 A N 2.765 125.648 122.820 0.104 0.000 2.532 231 A HA 0.554 4.924 4.320 0.083 0.000 0.296 231 A C -1.714 175.906 177.584 0.060 0.000 1.058 231 A CA -0.958 51.153 52.037 0.124 0.000 0.729 231 A CB 1.188 20.249 19.000 0.102 0.000 1.285 231 A HN 0.772 nan 8.150 nan 0.000 0.396 232 K N 2.366 122.803 120.400 0.061 0.000 2.551 232 K HA 0.677 5.047 4.320 0.083 0.000 0.269 232 K C -1.157 175.461 176.600 0.030 0.000 0.949 232 K CA -0.897 55.405 56.287 0.024 0.000 0.849 232 K CB 1.391 33.898 32.500 0.011 0.000 1.411 232 K HN 0.526 nan 8.250 nan 0.000 0.432 233 L N 2.937 124.156 121.223 -0.006 0.000 2.578 233 L HA -0.031 4.359 4.340 0.083 0.000 0.279 233 L C -0.239 176.677 176.870 0.077 0.000 1.227 233 L CA 0.893 55.722 54.840 -0.019 0.000 0.900 233 L CB -0.011 42.000 42.059 -0.081 0.000 1.144 233 L HN 0.758 nan 8.230 nan 0.000 0.496 234 H N 4.187 123.228 119.070 -0.049 0.000 3.239 234 H HA 0.295 4.901 4.556 0.083 0.000 0.320 234 H C 0.330 175.653 175.328 -0.008 0.000 1.074 234 H CA 0.190 56.226 56.048 -0.020 0.000 1.553 234 H CB 0.889 30.654 29.762 0.006 0.000 1.752 234 H HN 0.853 nan 8.280 nan 0.000 0.513 235 G N 3.450 112.162 108.800 -0.146 0.000 2.552 235 G HA2 -0.355 3.655 3.960 0.083 0.000 0.265 235 G HA3 -0.355 3.655 3.960 0.083 0.000 0.265 235 G C -0.128 174.740 174.900 -0.054 0.000 1.234 235 G CA 0.081 45.110 45.100 -0.120 0.000 0.944 235 G HN 0.643 nan 8.290 nan 0.000 0.568 236 W N 3.514 124.746 121.300 -0.114 0.000 1.496 236 W HA 0.516 5.225 4.660 0.082 0.000 0.422 236 W C 0.744 177.222 176.519 -0.069 0.000 0.638 236 W CA 0.758 58.051 57.345 -0.085 0.000 2.105 236 W CB -0.848 28.577 29.460 -0.059 0.000 1.639 236 W HN 1.312 nan 8.180 nan 0.000 0.304 237 G N 1.763 110.533 108.800 -0.051 0.000 2.325 237 G HA2 0.200 4.210 3.960 0.083 0.000 0.295 237 G HA3 0.200 4.210 3.960 0.083 0.000 0.295 237 G C -1.669 173.212 174.900 -0.032 0.000 1.274 237 G CA -0.789 44.294 45.100 -0.028 0.000 0.857 237 G HN 0.144 nan 8.290 nan 0.000 0.499 238 Q N -0.790 119.027 119.800 0.029 0.000 2.389 238 Q HA 0.726 5.116 4.340 0.083 0.000 0.277 238 Q C -0.915 175.227 176.000 0.237 0.000 1.082 238 Q CA -1.034 54.826 55.803 0.095 0.000 0.810 238 Q CB 2.886 31.629 28.738 0.009 0.000 1.374 238 Q HN 0.639 nan 8.270 nan 0.000 0.422 239 R N 2.243 122.879 120.500 0.226 0.000 2.346 239 R HA 0.620 5.010 4.340 0.083 0.000 0.311 239 R C -1.366 175.079 176.300 0.243 0.000 0.983 239 R CA -0.264 55.947 56.100 0.185 0.000 0.880 239 R CB 0.709 31.026 30.300 0.029 0.000 1.100 239 R HN 0.685 nan 8.270 nan 0.000 0.453 240 F N -0.597 119.367 119.950 0.023 0.000 2.686 240 F HA 0.524 5.100 4.527 0.082 0.000 0.311 240 F C -1.496 174.341 175.800 0.062 0.000 1.128 240 F CA -0.947 57.075 58.000 0.037 0.000 0.946 240 F CB 1.880 40.908 39.000 0.046 0.000 1.336 240 F HN 0.204 nan 8.300 nan 0.000 0.457 241 T N 1.969 116.594 114.554 0.119 0.000 2.797 241 T HA 0.325 4.725 4.350 0.083 0.000 0.279 241 T C -1.721 173.128 174.700 0.248 0.000 0.991 241 T CA -0.361 61.765 62.100 0.044 0.000 0.979 241 T CB 0.897 69.791 68.868 0.044 0.000 0.943 241 T HN 0.651 nan 8.240 nan 0.000 0.444 242 Y N 2.500 122.846 120.300 0.077 0.000 2.334 242 Y HA 0.571 5.172 4.550 0.084 0.000 0.328 242 Y C 0.061 176.039 175.900 0.130 0.000 1.130 242 Y CA -0.838 57.384 58.100 0.203 0.000 1.163 242 Y CB 0.954 39.535 38.460 0.201 0.000 1.207 242 Y HN 0.652 nan 8.280 nan 0.000 0.471 243 E N 4.758 124.669 120.200 -0.482 0.000 2.272 243 E HA 0.367 4.767 4.350 0.083 0.000 0.269 243 E C -1.829 174.430 176.600 -0.568 0.000 0.877 243 E CA -0.722 55.443 56.400 -0.392 0.000 0.755 243 E CB 1.442 31.037 29.700 -0.176 0.000 1.192 243 E HN 0.838 nan 8.360 nan 0.000 0.422 244 D N 1.377 121.592 120.400 -0.309 0.000 3.009 244 D HA -0.043 4.647 4.640 0.083 0.000 0.318 244 D C 0.668 176.956 176.300 -0.020 0.000 1.273 244 D CA -0.337 53.592 54.000 -0.117 0.000 1.001 244 D CB -0.041 40.760 40.800 0.000 0.000 1.411 244 D HN 0.488 nan 8.370 nan 0.000 0.577 245 Q N -0.678 119.140 119.800 0.030 0.000 2.364 245 Q HA -0.067 4.323 4.340 0.083 0.000 0.207 245 Q C -0.218 175.798 176.000 0.026 0.000 0.970 245 Q CA 1.421 57.237 55.803 0.022 0.000 0.888 245 Q CB -0.253 28.505 28.738 0.033 0.000 0.951 245 Q HN 0.327 nan 8.270 nan 0.000 0.469 246 D N 0.389 120.817 120.400 0.047 0.000 2.339 246 D HA 0.223 4.913 4.640 0.083 0.000 0.217 246 D C 0.843 177.167 176.300 0.041 0.000 1.050 246 D CA 1.049 55.079 54.000 0.049 0.000 0.856 246 D CB 0.905 41.748 40.800 0.071 0.000 0.922 246 D HN 0.474 nan 8.370 nan 0.000 0.518 247 G N 0.132 108.949 108.800 0.028 0.000 2.297 247 G HA2 -0.103 3.907 3.960 0.083 0.000 0.209 247 G HA3 -0.103 3.907 3.960 0.083 0.000 0.209 247 G C -1.015 173.900 174.900 0.025 0.000 1.267 247 G CA -1.029 44.082 45.100 0.019 0.000 1.127 247 G HN 0.113 nan 8.290 nan 0.000 0.498 248 R N -0.704 119.819 120.500 0.038 0.000 2.711 248 R HA 0.704 5.094 4.340 0.083 0.000 0.284 248 R C -0.688 175.667 176.300 0.092 0.000 0.968 248 R CA -0.823 55.310 56.100 0.055 0.000 0.924 248 R CB 1.800 32.111 30.300 0.019 0.000 1.162 248 R HN 0.439 nan 8.270 nan 0.000 0.465 249 I N 1.343 121.998 120.570 0.141 0.000 2.382 249 I HA 0.221 4.441 4.170 0.083 0.000 0.285 249 I C -0.235 175.884 176.117 0.004 0.000 1.007 249 I CA -0.374 60.970 61.300 0.073 0.000 1.142 249 I CB 1.964 40.013 38.000 0.082 0.000 1.289 249 I HN 0.401 nan 8.210 nan 0.000 0.453 250 S N 4.156 119.838 115.700 -0.030 0.000 2.562 250 S HA 0.181 4.701 4.470 0.083 0.000 0.275 250 S C -0.023 174.512 174.600 -0.108 0.000 1.281 250 S CA -0.276 57.891 58.200 -0.056 0.000 1.045 250 S CB 0.656 63.835 63.200 -0.036 0.000 0.962 250 S HN 0.710 nan 8.310 nan 0.000 0.503 251 D N 1.043 121.363 120.400 -0.133 0.000 2.708 251 D HA -0.152 4.538 4.640 0.083 0.000 0.236 251 D C -0.393 175.792 176.300 -0.191 0.000 1.146 251 D CA 0.604 54.518 54.000 -0.143 0.000 0.662 251 D CB -1.513 39.231 40.800 -0.093 0.000 1.059 251 D HN 0.388 nan 8.370 nan 0.000 0.428 252 L N -0.057 120.943 121.223 -0.373 0.000 2.467 252 L HA 0.187 4.577 4.340 0.083 0.000 0.270 252 L C 1.127 177.832 176.870 -0.274 0.000 1.205 252 L CA 0.648 55.232 54.840 -0.426 0.000 0.828 252 L CB 0.454 42.023 42.059 -0.818 0.000 1.101 252 L HN -0.034 nan 8.230 nan 0.000 0.479 253 E N 0.660 120.826 120.200 -0.056 0.000 2.248 253 E HA 0.562 4.962 4.350 0.083 0.000 0.267 253 E C -1.469 175.238 176.600 0.178 0.000 0.877 253 E CA -0.505 55.964 56.400 0.115 0.000 0.759 253 E CB 2.905 32.679 29.700 0.124 0.000 1.182 253 E HN 0.227 nan 8.360 nan 0.000 0.418 254 V N 4.199 124.253 119.914 0.233 0.000 2.638 254 V HA 0.469 4.639 4.120 0.083 0.000 0.306 254 V C -2.518 173.627 176.094 0.085 0.000 1.052 254 V CA -2.487 59.915 62.300 0.170 0.000 0.885 254 V CB 2.208 34.129 31.823 0.164 0.000 0.999 254 V HN 0.541 nan 8.190 nan 0.000 0.424 255 P HA 0.325 nan 4.420 nan 0.000 0.220 255 P C -0.824 176.518 177.300 0.070 0.000 1.806 255 P CA 0.230 63.409 63.100 0.132 0.000 0.976 255 P CB -0.295 31.515 31.700 0.182 0.000 1.952 256 L N 1.083 122.230 121.223 -0.126 0.000 2.505 256 L HA 0.406 4.797 4.340 0.083 0.000 0.266 256 L C -0.879 175.814 176.870 -0.295 0.000 0.954 256 L CA -0.990 53.631 54.840 -0.365 0.000 0.852 256 L CB 2.740 44.302 42.059 -0.828 0.000 1.282 256 L HN -0.224 nan 8.230 nan 0.000 0.403 257 V N 2.407 122.169 119.914 -0.253 0.000 2.547 257 V HA 0.956 5.126 4.120 0.083 0.000 0.299 257 V C 0.227 176.143 176.094 -0.296 0.000 1.040 257 V CA -0.155 61.989 62.300 -0.260 0.000 0.913 257 V CB 1.614 33.276 31.823 -0.268 0.000 0.992 257 V HN 0.958 nan 8.190 nan 0.000 0.449 258 G N 3.087 111.707 108.800 -0.300 0.000 2.873 258 G HA2 0.004 4.014 3.960 0.083 0.000 0.507 258 G HA3 0.004 4.014 3.960 0.083 0.000 0.507 258 G C 0.110 174.769 174.900 -0.401 0.000 1.440 258 G CA -0.021 44.878 45.100 -0.336 0.000 1.016 258 G HN 0.808 nan 8.290 nan 0.000 0.615 259 D N 1.142 121.451 120.400 -0.152 0.000 2.133 259 D HA -0.267 4.423 4.640 0.083 0.000 0.195 259 D C 1.860 178.081 176.300 -0.131 0.000 0.997 259 D CA 2.155 56.096 54.000 -0.099 0.000 0.840 259 D CB -0.274 40.533 40.800 0.012 0.000 0.947 259 D HN 0.870 nan 8.370 nan 0.000 0.452 260 Y N -0.032 120.202 120.300 -0.110 0.000 2.509 260 Y HA 0.062 4.662 4.550 0.082 0.000 0.293 260 Y C 2.304 178.093 175.900 -0.186 0.000 1.133 260 Y CA 0.456 58.479 58.100 -0.129 0.000 1.283 260 Y CB -0.474 37.931 38.460 -0.092 0.000 1.001 260 Y HN -0.154 nan 8.280 nan 0.000 0.555 261 Q N 1.222 120.456 119.800 -0.942 0.000 2.224 261 Q HA -0.157 4.233 4.340 0.083 0.000 0.203 261 Q C 1.948 177.634 176.000 -0.523 0.000 0.970 261 Q CA 1.379 56.743 55.803 -0.732 0.000 0.865 261 Q CB -0.249 27.983 28.738 -0.843 0.000 0.922 261 Q HN 0.754 nan 8.270 nan 0.000 0.445 262 Q N 0.319 119.841 119.800 -0.463 0.000 2.061 262 Q HA -0.179 4.211 4.340 0.083 0.000 0.204 262 Q C 2.193 177.990 176.000 -0.340 0.000 0.984 262 Q CA 1.437 56.981 55.803 -0.431 0.000 0.846 262 Q CB -0.228 28.364 28.738 -0.243 0.000 0.902 262 Q HN 0.237 nan 8.270 nan 0.000 0.421 263 R N 0.891 121.145 120.500 -0.410 0.000 2.080 263 R HA -0.184 4.206 4.340 0.083 0.000 0.236 263 R C 1.685 177.756 176.300 -0.381 0.000 1.137 263 R CA 2.081 57.729 56.100 -0.753 0.000 0.943 263 R CB -0.250 29.597 30.300 -0.755 0.000 0.846 263 R HN 0.370 nan 8.270 nan 0.000 0.431 264 N N -0.494 118.061 118.700 -0.242 0.000 2.104 264 N HA -0.170 4.620 4.740 0.083 0.000 0.190 264 N C 1.795 177.269 175.510 -0.059 0.000 1.024 264 N CA 1.531 54.515 53.050 -0.109 0.000 0.853 264 N CB -0.063 38.364 38.487 -0.100 0.000 1.008 264 N HN 0.181 nan 8.380 nan 0.000 0.424 265 M N 0.629 120.148 119.600 -0.136 0.000 2.175 265 M HA 0.024 4.554 4.480 0.083 0.000 0.264 265 M C 2.307 178.660 176.300 0.088 0.000 1.063 265 M CA 0.895 56.161 55.300 -0.057 0.000 1.119 265 M CB -1.250 31.210 32.600 -0.233 0.000 1.377 265 M HN 0.178 nan 8.290 nan 0.000 0.415 266 A N 0.307 123.228 122.820 0.170 0.000 1.930 266 A HA -0.095 4.275 4.320 0.083 0.000 0.217 266 A C 2.278 180.101 177.584 0.399 0.000 1.175 266 A CA 1.165 53.513 52.037 0.518 0.000 0.627 266 A CB -0.807 18.693 19.000 0.832 0.000 0.815 266 A HN 0.437 nan 8.150 nan 0.000 0.443 267 I N -0.193 120.570 120.570 0.321 0.000 2.208 267 I HA -0.314 3.906 4.170 0.083 0.000 0.245 267 I C 2.968 179.107 176.117 0.037 0.000 1.097 267 I CA 1.109 62.527 61.300 0.198 0.000 1.363 267 I CB -0.301 37.824 38.000 0.208 0.000 1.051 267 I HN 0.373 nan 8.210 nan 0.000 0.413 268 A N 1.024 123.879 122.820 0.058 0.000 1.877 268 A HA -0.166 4.204 4.320 0.083 0.000 0.216 268 A C 2.281 179.853 177.584 -0.019 0.000 1.186 268 A CA 1.483 53.546 52.037 0.042 0.000 0.620 268 A CB -0.801 18.251 19.000 0.087 0.000 0.822 268 A HN 0.356 nan 8.150 nan 0.000 0.443 269 I N -0.821 119.704 120.570 -0.075 0.000 2.127 269 I HA -0.313 3.907 4.170 0.083 0.000 0.241 269 I C 2.781 178.753 176.117 -0.241 0.000 1.075 269 I CA 1.929 63.077 61.300 -0.253 0.000 1.334 269 I CB -0.419 37.196 38.000 -0.642 0.000 1.040 269 I HN 0.403 nan 8.210 nan 0.000 0.405 270 Q N 0.837 120.497 119.800 -0.234 0.000 2.112 270 Q HA -0.204 4.186 4.340 0.083 0.000 0.206 270 Q C 2.082 178.014 176.000 -0.114 0.000 0.987 270 Q CA 2.683 58.346 55.803 -0.233 0.000 0.858 270 Q CB -0.491 27.753 28.738 -0.822 0.000 0.905 270 Q HN 0.447 nan 8.270 nan 0.000 0.420 271 T N 0.155 114.663 114.554 -0.076 0.000 2.737 271 T HA -0.069 4.331 4.350 0.083 0.000 0.265 271 T C 1.739 176.481 174.700 0.071 0.000 1.038 271 T CA 1.330 63.444 62.100 0.022 0.000 1.144 271 T CB -0.678 68.215 68.868 0.043 0.000 0.866 271 T HN 0.476 nan 8.240 nan 0.000 0.434 272 A N 2.014 124.859 122.820 0.041 0.000 1.883 272 A HA -0.191 4.179 4.320 0.083 0.000 0.217 272 A C 2.259 179.924 177.584 0.136 0.000 1.186 272 A CA 1.797 53.883 52.037 0.082 0.000 0.624 272 A CB -0.528 18.493 19.000 0.035 0.000 0.822 272 A HN 0.461 nan 8.150 nan 0.000 0.444 273 K N -0.612 119.828 120.400 0.067 0.000 2.063 273 K HA -0.100 4.270 4.320 0.083 0.000 0.208 273 K C 1.911 178.569 176.600 0.098 0.000 1.048 273 K CA 1.482 57.815 56.287 0.077 0.000 0.928 273 K CB -0.433 32.097 32.500 0.049 0.000 0.713 273 K HN 0.316 nan 8.250 nan 0.000 0.442 274 V N 0.656 120.627 119.914 0.095 0.000 2.295 274 V HA -0.274 3.896 4.120 0.083 0.000 0.246 274 V C 2.045 178.203 176.094 0.107 0.000 1.049 274 V CA 1.750 64.107 62.300 0.096 0.000 1.024 274 V CB -0.541 31.341 31.823 0.099 0.000 0.648 274 V HN 0.281 nan 8.190 nan 0.000 0.447 275 Y N 1.434 121.762 120.300 0.046 0.000 2.097 275 Y HA -0.306 4.284 4.550 0.067 0.000 0.282 275 Y C 2.406 178.345 175.900 0.064 0.000 1.152 275 Y CA 1.966 60.090 58.100 0.040 0.000 1.136 275 Y CB -0.743 37.726 38.460 0.016 0.000 0.975 275 Y HN 0.153 nan 8.280 nan 0.000 0.498 276 A N 0.212 123.140 122.820 0.181 0.000 1.892 276 A HA -0.297 4.073 4.320 0.083 0.000 0.218 276 A C 2.301 179.921 177.584 0.060 0.000 1.188 276 A CA 2.289 54.440 52.037 0.190 0.000 0.631 276 A CB -0.911 18.257 19.000 0.281 0.000 0.822 276 A HN 0.562 nan 8.150 nan 0.000 0.447 277 K N -1.030 119.394 120.400 0.040 0.000 2.026 277 K HA -0.169 4.201 4.320 0.083 0.000 0.208 277 K C 2.193 178.779 176.600 -0.023 0.000 1.048 277 K CA 1.526 57.823 56.287 0.017 0.000 0.929 277 K CB -0.131 32.388 32.500 0.032 0.000 0.713 277 K HN 0.416 nan 8.250 nan 0.000 0.439 278 Q N -0.420 119.342 119.800 -0.064 0.000 2.364 278 Q HA -0.085 4.305 4.340 0.083 0.000 0.207 278 Q C 1.445 177.357 176.000 -0.148 0.000 0.970 278 Q CA 1.679 57.426 55.803 -0.093 0.000 0.888 278 Q CB 0.246 28.928 28.738 -0.093 0.000 0.951 278 Q HN 0.531 nan 8.270 nan 0.000 0.469 279 T N -2.962 111.464 114.554 -0.215 0.000 3.085 279 T HA 0.129 4.529 4.350 0.083 0.000 0.264 279 T C -0.005 174.679 174.700 -0.026 0.000 1.019 279 T CA -0.284 61.698 62.100 -0.196 0.000 0.910 279 T CB 0.424 69.033 68.868 -0.432 0.000 1.059 279 T HN 0.069 nan 8.240 nan 0.000 0.542 280 E N 0.669 120.873 120.200 0.007 0.000 2.320 280 E HA -0.169 4.231 4.350 0.083 0.000 0.234 280 E C -0.708 175.971 176.600 0.132 0.000 1.183 280 E CA 0.611 57.040 56.400 0.048 0.000 0.713 280 E CB -1.844 27.875 29.700 0.032 0.000 1.226 280 E HN 0.829 nan 8.360 nan 0.000 0.382 281 W N 1.338 122.602 121.300 -0.060 0.000 2.632 281 W HA 0.404 5.128 4.660 0.107 0.000 0.328 281 W C -2.636 173.881 176.519 -0.005 0.000 1.044 281 W CA -2.192 55.137 57.345 -0.026 0.000 1.225 281 W CB 1.407 30.862 29.460 -0.007 0.000 1.396 281 W HN -0.188 nan 8.180 nan 0.000 0.499 282 P HA 0.151 nan 4.420 nan 0.000 0.271 282 P C -1.174 175.900 177.300 -0.377 0.000 1.220 282 P CA -0.052 62.747 63.100 -0.501 0.000 0.768 282 P CB 1.006 32.379 31.700 -0.545 0.000 0.848 283 L N 3.583 124.742 121.223 -0.107 0.000 2.439 283 L HA 0.553 4.943 4.340 0.083 0.000 0.270 283 L C -0.224 176.636 176.870 -0.017 0.000 0.972 283 L CA -0.069 54.773 54.840 0.003 0.000 0.836 283 L CB 1.819 43.947 42.059 0.114 0.000 1.255 283 L HN 0.491 nan 8.230 nan 0.000 0.404 284 T N 1.503 116.044 114.554 -0.021 0.000 2.952 284 T HA 0.610 5.010 4.350 0.083 0.000 0.286 284 T C -2.203 172.488 174.700 -0.015 0.000 1.024 284 T CA -1.928 60.157 62.100 -0.024 0.000 1.029 284 T CB 1.651 70.496 68.868 -0.037 0.000 1.094 284 T HN 0.410 nan 8.240 nan 0.000 0.515 285 P HA -0.112 nan 4.420 nan 0.000 0.216 285 P C 1.882 179.167 177.300 -0.025 0.000 1.150 285 P CA 0.928 64.016 63.100 -0.020 0.000 0.837 285 P CB 0.078 31.770 31.700 -0.013 0.000 0.786 286 Q N -0.397 119.390 119.800 -0.021 0.000 2.096 286 Q HA -0.188 4.202 4.340 0.083 0.000 0.204 286 Q C 1.974 177.967 176.000 -0.012 0.000 0.982 286 Q CA 1.611 57.403 55.803 -0.019 0.000 0.850 286 Q CB -0.896 27.832 28.738 -0.018 0.000 0.901 286 Q HN 0.462 nan 8.270 nan 0.000 0.422 287 N N 0.048 118.746 118.700 -0.004 0.000 2.069 287 N HA -0.166 4.624 4.740 0.083 0.000 0.191 287 N C 1.996 177.514 175.510 0.013 0.000 1.031 287 N CA 1.219 54.278 53.050 0.015 0.000 0.852 287 N CB -0.196 38.313 38.487 0.036 0.000 1.018 287 N HN 0.173 nan 8.380 nan 0.000 0.423 288 I N 0.866 121.435 120.570 -0.002 0.000 2.163 288 I HA -0.275 3.945 4.170 0.083 0.000 0.243 288 I C 2.660 178.766 176.117 -0.017 0.000 1.085 288 I CA 1.032 62.322 61.300 -0.016 0.000 1.347 288 I CB -0.220 37.745 38.000 -0.059 0.000 1.044 288 I HN 0.146 nan 8.210 nan 0.000 0.408 289 R N 0.782 121.263 120.500 -0.031 0.000 2.080 289 R HA -0.224 4.166 4.340 0.083 0.000 0.236 289 R C 2.365 178.653 176.300 -0.021 0.000 1.137 289 R CA 1.828 57.906 56.100 -0.037 0.000 0.943 289 R CB -0.160 30.114 30.300 -0.043 0.000 0.846 289 R HN 0.437 nan 8.270 nan 0.000 0.431 290 Q N -0.862 118.929 119.800 -0.016 0.000 2.020 290 Q HA -0.107 4.283 4.340 0.083 0.000 0.202 290 Q C 2.181 178.163 176.000 -0.031 0.000 0.982 290 Q CA 1.479 57.271 55.803 -0.019 0.000 0.838 290 Q CB -0.361 28.373 28.738 -0.007 0.000 0.899 290 Q HN 0.544 nan 8.270 nan 0.000 0.423 291 G N 1.402 110.198 108.800 -0.007 0.000 2.476 291 G HA2 -0.265 3.745 3.960 0.083 0.000 0.218 291 G HA3 -0.265 3.745 3.960 0.083 0.000 0.218 291 G C 1.433 176.302 174.900 -0.051 0.000 1.164 291 G CA 0.933 46.033 45.100 0.000 0.000 0.768 291 G HN 0.175 nan 8.290 nan 0.000 0.560 292 L N 0.617 121.844 121.223 0.006 0.000 2.056 292 L HA -0.011 4.379 4.340 0.083 0.000 0.207 292 L C 3.415 180.281 176.870 -0.007 0.000 1.078 292 L CA 0.953 55.823 54.840 0.051 0.000 0.749 292 L CB -0.390 41.748 42.059 0.132 0.000 0.901 292 L HN 0.309 nan 8.230 nan 0.000 0.433 293 A N -0.014 122.785 122.820 -0.034 0.000 1.933 293 A HA -0.109 4.261 4.320 0.083 0.000 0.218 293 A C 2.314 179.810 177.584 -0.147 0.000 1.175 293 A CA 1.692 53.699 52.037 -0.050 0.000 0.628 293 A CB -0.563 18.418 19.000 -0.033 0.000 0.814 293 A HN 0.391 nan 8.150 nan 0.000 0.444 294 A N 0.172 122.851 122.820 -0.235 0.000 2.251 294 A HA 0.370 4.740 4.320 0.083 0.000 0.209 294 A C 1.283 178.349 177.584 -0.863 0.000 1.187 294 A CA 0.625 52.430 52.037 -0.386 0.000 0.823 294 A CB -0.721 18.141 19.000 -0.229 0.000 0.846 294 A HN 0.708 nan 8.150 nan 0.000 0.486 295 S N 0.637 115.818 115.700 -0.866 0.000 2.576 295 S HA 0.365 4.885 4.470 0.083 0.000 0.276 295 S C -0.323 173.538 174.600 -1.232 0.000 1.339 295 S CA -0.292 57.065 58.200 -1.404 0.000 1.039 295 S CB 0.392 63.163 63.200 -0.714 0.000 0.902 295 S HN 0.442 nan 8.310 nan 0.000 0.516 296 H N 0.782 119.270 119.070 -0.970 0.000 2.538 296 H HA 0.323 4.928 4.556 0.082 0.000 0.353 296 H C -1.444 173.394 175.328 -0.818 0.000 1.109 296 H CA -0.729 54.954 56.048 -0.609 0.000 1.192 296 H CB 1.164 30.742 29.762 -0.307 0.000 1.555 296 H HN 0.861 nan 8.280 nan 0.000 0.518 297 W N 3.112 124.454 121.300 0.070 0.000 2.104 297 W HA 0.302 5.013 4.660 0.084 0.000 0.291 297 W C -2.518 174.001 176.519 -0.000 0.000 0.936 297 W CA -1.823 55.517 57.345 -0.009 0.000 1.856 297 W CB 0.631 30.070 29.460 -0.034 0.000 2.036 297 W HN 0.367 nan 8.180 nan 0.000 0.393 298 P HA 0.108 nan 4.420 nan 0.000 0.263 298 P C 0.707 178.136 177.300 0.216 0.000 1.195 298 P CA 1.012 64.200 63.100 0.146 0.000 0.762 298 P CB 1.139 32.919 31.700 0.133 0.000 0.799 299 A N 2.983 125.928 122.820 0.208 0.000 2.905 299 A HA -0.248 4.122 4.320 0.083 0.000 0.260 299 A C 0.218 177.981 177.584 0.298 0.000 1.398 299 A CA 0.716 52.906 52.037 0.255 0.000 0.840 299 A CB -2.311 16.887 19.000 0.330 0.000 1.059 299 A HN 0.628 nan 8.150 nan 0.000 0.647 300 R N -0.664 119.975 120.500 0.232 0.000 2.312 300 R HA 0.577 4.967 4.340 0.083 0.000 0.310 300 R C 0.325 176.753 176.300 0.214 0.000 1.064 300 R CA -0.563 55.660 56.100 0.204 0.000 0.983 300 R CB 0.450 30.819 30.300 0.115 0.000 1.139 300 R HN 0.629 nan 8.270 nan 0.000 0.536 301 L N 1.772 123.136 121.223 0.235 0.000 3.954 301 L HA -0.272 4.118 4.340 0.083 0.000 0.462 301 L C 0.142 177.266 176.870 0.423 0.000 1.195 301 L CA 0.863 55.897 54.840 0.324 0.000 0.739 301 L CB -0.979 41.250 42.059 0.285 0.000 1.599 301 L HN 0.681 nan 8.230 nan 0.000 0.838 302 E N 1.613 121.953 120.200 0.234 0.000 2.130 302 E HA 0.135 4.535 4.350 0.083 0.000 0.284 302 E C 0.329 176.894 176.600 -0.059 0.000 1.018 302 E CA -0.693 55.766 56.400 0.098 0.000 0.817 302 E CB 0.762 30.517 29.700 0.091 0.000 1.078 302 E HN 0.153 nan 8.360 nan 0.000 0.396 303 K N 6.217 126.390 120.400 -0.379 0.000 2.237 303 K HA 0.074 4.444 4.320 0.083 0.000 0.283 303 K C 0.972 177.401 176.600 -0.284 0.000 1.080 303 K CA -0.051 55.921 56.287 -0.525 0.000 0.965 303 K CB 0.017 31.801 32.500 -1.192 0.000 1.098 303 K HN 0.644 nan 8.250 nan 0.000 0.434 304 I N -0.259 120.220 120.570 -0.152 0.000 3.728 304 I HA 0.150 4.371 4.170 0.083 0.000 0.307 304 I C 0.277 176.347 176.117 -0.078 0.000 1.276 304 I CA -0.376 60.867 61.300 -0.094 0.000 1.285 304 I CB 0.581 38.550 38.000 -0.051 0.000 1.038 304 I HN 0.232 nan 8.210 nan 0.000 0.445 305 S N -0.125 115.521 115.700 -0.091 0.000 2.533 305 S HA 0.293 4.813 4.470 0.083 0.000 0.271 305 S C -0.410 174.149 174.600 -0.068 0.000 1.143 305 S CA -0.522 57.643 58.200 -0.059 0.000 0.891 305 S CB 1.995 65.182 63.200 -0.021 0.000 1.105 305 S HN 0.274 nan 8.310 nan 0.000 0.468 306 D N 1.463 121.834 120.400 -0.048 0.000 2.338 306 D HA 0.275 4.965 4.640 0.083 0.000 0.224 306 D C -0.127 176.175 176.300 0.003 0.000 0.967 306 D CA 0.839 54.820 54.000 -0.032 0.000 0.896 306 D CB 0.658 41.439 40.800 -0.031 0.000 1.028 306 D HN 0.495 nan 8.370 nan 0.000 0.493 307 T N 2.478 117.035 114.554 0.004 0.000 3.038 307 T HA 0.350 4.750 4.350 0.083 0.000 0.344 307 T C -2.482 172.226 174.700 0.013 0.000 1.054 307 T CA -1.074 61.035 62.100 0.015 0.000 1.092 307 T CB 1.866 70.743 68.868 0.016 0.000 1.031 307 T HN 0.037 nan 8.240 nan 0.000 0.482 308 P HA 0.321 nan 4.420 nan 0.000 0.274 308 P C -0.502 176.810 177.300 0.020 0.000 1.237 308 P CA -0.729 62.384 63.100 0.023 0.000 0.793 308 P CB 1.216 32.931 31.700 0.026 0.000 0.977 309 L N 2.376 123.617 121.223 0.031 0.000 2.325 309 L HA 0.347 4.737 4.340 0.083 0.000 0.284 309 L C -0.362 176.525 176.870 0.028 0.000 1.089 309 L CA -0.314 54.550 54.840 0.040 0.000 0.836 309 L CB -0.327 41.795 42.059 0.104 0.000 1.184 309 L HN 0.251 nan 8.230 nan 0.000 0.444 310 I N 5.381 125.956 120.570 0.008 0.000 2.466 310 I HA 0.370 4.590 4.170 0.083 0.000 0.289 310 I C -0.777 175.340 176.117 -0.001 0.000 1.026 310 I CA -0.725 60.581 61.300 0.010 0.000 1.078 310 I CB 2.062 40.071 38.000 0.015 0.000 1.249 310 I HN 0.172 nan 8.210 nan 0.000 0.429 311 V N 6.757 126.695 119.914 0.042 0.000 2.495 311 V HA 0.523 4.694 4.120 0.083 0.000 0.298 311 V C -0.124 176.004 176.094 0.057 0.000 1.031 311 V CA -0.626 61.724 62.300 0.082 0.000 0.871 311 V CB 2.000 33.979 31.823 0.260 0.000 0.988 311 V HN 0.597 nan 8.190 nan 0.000 0.432 312 I N 0.781 121.379 120.570 0.047 0.000 2.493 312 I HA 0.824 5.044 4.170 0.083 0.000 0.298 312 I C -0.789 175.384 176.117 0.092 0.000 0.998 312 I CA -0.166 61.151 61.300 0.028 0.000 1.137 312 I CB 2.060 40.041 38.000 -0.031 0.000 1.310 312 I HN 0.601 nan 8.210 nan 0.000 0.445 313 D N 3.356 123.809 120.400 0.089 0.000 2.927 313 D HA 0.286 4.976 4.640 0.083 0.000 0.219 313 D C -0.086 176.293 176.300 0.132 0.000 1.248 313 D CA -0.567 53.520 54.000 0.145 0.000 0.861 313 D CB 2.651 43.546 40.800 0.157 0.000 1.677 313 D HN 0.887 nan 8.370 nan 0.000 0.511 314 G N 1.330 110.253 108.800 0.204 0.000 3.383 314 G HA2 0.408 4.418 3.960 0.083 0.000 0.251 314 G HA3 0.408 4.418 3.960 0.083 0.000 0.251 314 G C 0.570 175.594 174.900 0.208 0.000 1.203 314 G CA 0.157 45.348 45.100 0.152 0.000 0.852 314 G HN 0.561 nan 8.290 nan 0.000 0.531 315 A N 0.692 123.640 122.820 0.212 0.000 2.548 315 A HA 0.450 4.820 4.320 0.083 0.000 0.247 315 A C 0.831 178.531 177.584 0.194 0.000 1.067 315 A CA 0.830 52.992 52.037 0.208 0.000 0.757 315 A CB -0.021 19.056 19.000 0.128 0.000 0.996 315 A HN 0.822 nan 8.150 nan 0.000 0.504 316 H N 0.715 119.788 119.070 0.004 0.000 2.276 316 H HA 0.277 4.884 4.556 0.084 0.000 0.199 316 H C 0.903 176.216 175.328 -0.025 0.000 0.867 316 H CA 0.142 56.180 56.048 -0.016 0.000 0.948 316 H CB -0.073 29.668 29.762 -0.035 0.000 1.251 316 H HN 0.666 nan 8.280 nan 0.000 0.388 317 N N 3.424 121.674 118.700 -0.750 0.000 2.412 317 N HA 0.070 4.860 4.740 0.083 0.000 0.258 317 N C -1.560 173.816 175.510 -0.225 0.000 1.236 317 N CA -0.699 52.061 53.050 -0.483 0.000 0.882 317 N CB -0.554 37.600 38.487 -0.555 0.000 1.066 317 N HN 0.407 nan 8.380 nan 0.000 0.465 318 P HA -0.073 nan 4.420 nan 0.000 0.240 318 P C -0.324 176.930 177.300 -0.077 0.000 1.186 318 P CA 1.186 64.239 63.100 -0.079 0.000 0.755 318 P CB 0.367 32.034 31.700 -0.055 0.000 0.870 319 D N -1.213 119.119 120.400 -0.113 0.000 2.502 319 D HA 0.093 4.783 4.640 0.083 0.000 0.232 319 D C 2.010 178.234 176.300 -0.127 0.000 1.137 319 D CA 0.361 54.301 54.000 -0.100 0.000 0.827 319 D CB -0.417 40.324 40.800 -0.098 0.000 1.141 319 D HN -0.012 nan 8.370 nan 0.000 0.517 320 G N 0.665 109.357 108.800 -0.180 0.000 2.920 320 G HA2 -0.013 3.997 3.960 0.083 0.000 0.208 320 G HA3 -0.013 3.997 3.960 0.083 0.000 0.208 320 G C 1.241 176.102 174.900 -0.065 0.000 1.159 320 G CA 0.055 45.046 45.100 -0.182 0.000 0.784 320 G HN 0.324 nan 8.290 nan 0.000 0.535 321 I N -0.291 120.253 120.570 -0.042 0.000 3.790 321 I HA 0.109 4.329 4.170 0.083 0.000 0.305 321 I C 1.277 177.419 176.117 0.041 0.000 1.253 321 I CA 0.319 61.631 61.300 0.019 0.000 1.355 321 I CB 0.002 38.012 38.000 0.017 0.000 1.137 321 I HN 0.026 nan 8.210 nan 0.000 0.435 322 N N 1.212 119.917 118.700 0.009 0.000 2.331 322 N HA -0.048 4.742 4.740 0.083 0.000 0.180 322 N C 1.681 177.206 175.510 0.024 0.000 1.019 322 N CA 1.265 54.323 53.050 0.013 0.000 0.881 322 N CB 0.053 38.534 38.487 -0.010 0.000 0.972 322 N HN 0.409 nan 8.380 nan 0.000 0.435 323 G N 0.887 109.697 108.800 0.017 0.000 2.603 323 G HA2 -0.063 3.947 3.960 0.083 0.000 0.214 323 G HA3 -0.063 3.947 3.960 0.083 0.000 0.214 323 G C 1.597 176.547 174.900 0.084 0.000 1.140 323 G CA -0.078 45.046 45.100 0.040 0.000 0.800 323 G HN 0.163 nan 8.290 nan 0.000 0.533 324 L N 0.726 122.004 121.223 0.091 0.000 2.027 324 L HA 0.164 4.554 4.340 0.083 0.000 0.206 324 L C 2.565 179.549 176.870 0.190 0.000 1.074 324 L CA 1.365 56.285 54.840 0.132 0.000 0.745 324 L CB -0.372 41.762 42.059 0.124 0.000 0.898 324 L HN 0.196 nan 8.230 nan 0.000 0.433 325 I N -0.100 120.597 120.570 0.211 0.000 2.151 325 I HA -0.357 3.863 4.170 0.083 0.000 0.243 325 I C 2.462 178.701 176.117 0.203 0.000 1.080 325 I CA 2.038 63.510 61.300 0.286 0.000 1.339 325 I CB -0.926 37.144 38.000 0.115 0.000 1.039 325 I HN 0.522 nan 8.210 nan 0.000 0.409 326 T N -0.939 113.679 114.554 0.107 0.000 2.867 326 T HA -0.037 4.363 4.350 0.083 0.000 0.268 326 T C 1.957 176.699 174.700 0.071 0.000 1.057 326 T CA 0.879 63.020 62.100 0.069 0.000 1.136 326 T CB -0.440 68.451 68.868 0.037 0.000 0.874 326 T HN 0.356 nan 8.240 nan 0.000 0.466 327 A N 1.813 124.682 122.820 0.082 0.000 1.873 327 A HA 0.188 4.558 4.320 0.083 0.000 0.215 327 A C 2.440 180.049 177.584 0.042 0.000 1.186 327 A CA 1.230 53.288 52.037 0.034 0.000 0.616 327 A CB -0.931 18.096 19.000 0.044 0.000 0.823 327 A HN 0.514 nan 8.150 nan 0.000 0.442 328 L N -0.543 120.783 121.223 0.171 0.000 2.046 328 L HA -0.199 4.191 4.340 0.083 0.000 0.208 328 L C 2.550 179.622 176.870 0.337 0.000 1.077 328 L CA 1.507 56.524 54.840 0.295 0.000 0.747 328 L CB -0.421 41.832 42.059 0.323 0.000 0.896 328 L HN 0.353 nan 8.230 nan 0.000 0.432 329 K N -0.179 120.391 120.400 0.284 0.000 2.147 329 K HA -0.206 4.164 4.320 0.083 0.000 0.205 329 K C 2.086 178.732 176.600 0.077 0.000 1.049 329 K CA 1.295 57.695 56.287 0.189 0.000 0.936 329 K CB -0.104 32.457 32.500 0.102 0.000 0.722 329 K HN 0.464 nan 8.250 nan 0.000 0.446 330 Q N 0.373 120.178 119.800 0.009 0.000 2.172 330 Q HA -0.030 4.360 4.340 0.083 0.000 0.200 330 Q C 2.111 178.006 176.000 -0.175 0.000 0.964 330 Q CA 0.840 56.599 55.803 -0.073 0.000 0.855 330 Q CB 0.080 28.761 28.738 -0.096 0.000 0.918 330 Q HN 0.240 nan 8.270 nan 0.000 0.444 331 L N -1.056 119.997 121.223 -0.284 0.000 2.095 331 L HA 0.027 4.417 4.340 0.083 0.000 0.204 331 L C 0.116 176.601 176.870 -0.641 0.000 1.080 331 L CA 0.543 54.995 54.840 -0.646 0.000 0.759 331 L CB 0.224 41.641 42.059 -1.069 0.000 0.914 331 L HN 0.038 nan 8.230 nan 0.000 0.439 332 F N -1.690 118.255 119.950 -0.008 0.000 2.532 332 F HA 0.225 4.802 4.527 0.083 0.000 0.321 332 F C 1.017 176.852 175.800 0.059 0.000 1.089 332 F CA -0.556 57.470 58.000 0.044 0.000 0.926 332 F CB 1.683 40.727 39.000 0.073 0.000 1.168 332 F HN -0.227 nan 8.300 nan 0.000 0.459 333 S N 0.254 116.098 115.700 0.240 0.000 2.506 333 S HA 0.087 4.607 4.470 0.083 0.000 0.219 333 S C 0.245 174.936 174.600 0.151 0.000 1.031 333 S CA -0.367 57.926 58.200 0.156 0.000 0.911 333 S CB -0.259 62.999 63.200 0.097 0.000 0.812 333 S HN 0.713 nan 8.310 nan 0.000 0.497 334 Q N 1.303 121.210 119.800 0.179 0.000 2.221 334 Q HA 0.638 5.028 4.340 0.083 0.000 0.242 334 Q C -2.968 173.091 176.000 0.098 0.000 0.940 334 Q CA -2.270 53.607 55.803 0.124 0.000 0.896 334 Q CB -0.424 28.387 28.738 0.122 0.000 1.226 334 Q HN -0.005 nan 8.270 nan 0.000 0.463 335 P HA 0.032 nan 4.420 nan 0.000 0.264 335 P C -0.877 176.404 177.300 -0.031 0.000 1.183 335 P CA 0.304 63.427 63.100 0.038 0.000 0.763 335 P CB 0.259 31.976 31.700 0.029 0.000 0.807 336 I N -1.911 118.619 120.570 -0.066 0.000 3.042 336 I HA 0.601 4.821 4.170 0.083 0.000 0.310 336 I C -0.802 175.226 176.117 -0.149 0.000 1.117 336 I CA -0.786 60.390 61.300 -0.207 0.000 1.003 336 I CB 2.549 40.257 38.000 -0.486 0.000 1.228 336 I HN 0.018 nan 8.210 nan 0.000 0.443 337 T N 3.197 117.657 114.554 -0.156 0.000 2.829 337 T HA 0.573 4.974 4.350 0.083 0.000 0.282 337 T C -0.376 174.236 174.700 -0.147 0.000 0.990 337 T CA -0.391 61.648 62.100 -0.103 0.000 1.028 337 T CB 1.669 70.538 68.868 0.002 0.000 0.951 337 T HN 0.408 nan 8.240 nan 0.000 0.460 338 V N 4.683 124.522 119.914 -0.125 0.000 2.448 338 V HA 0.489 4.659 4.120 0.083 0.000 0.295 338 V C -0.241 175.866 176.094 0.022 0.000 1.025 338 V CA -0.813 61.421 62.300 -0.110 0.000 0.859 338 V CB 1.545 33.268 31.823 -0.168 0.000 0.988 338 V HN 0.784 nan 8.190 nan 0.000 0.431 339 I N 4.275 124.885 120.570 0.066 0.000 2.330 339 I HA 0.682 4.903 4.170 0.083 0.000 0.289 339 I C 0.281 176.455 176.117 0.095 0.000 1.001 339 I CA -0.367 61.019 61.300 0.143 0.000 1.193 339 I CB 1.569 39.680 38.000 0.185 0.000 1.345 339 I HN 0.680 nan 8.210 nan 0.000 0.461 340 A N 4.729 127.611 122.820 0.104 0.000 2.291 340 A HA 0.710 5.080 4.320 0.083 0.000 0.311 340 A C 0.255 177.888 177.584 0.082 0.000 1.224 340 A CA -0.539 51.545 52.037 0.078 0.000 0.821 340 A CB 0.956 20.000 19.000 0.073 0.000 1.172 340 A HN 0.828 nan 8.150 nan 0.000 0.494 341 G N 1.313 110.152 108.800 0.065 0.000 2.922 341 G HA2 0.620 4.630 3.960 0.083 0.000 0.335 341 G HA3 0.620 4.630 3.960 0.083 0.000 0.335 341 G C -0.170 174.758 174.900 0.047 0.000 1.016 341 G CA 0.704 45.841 45.100 0.062 0.000 1.306 341 G HN 1.572 nan 8.290 nan 0.000 0.465 349 A N 0.390 123.218 122.820 0.014 0.000 1.348 349 A HA -0.199 4.171 4.320 0.083 0.000 0.222 349 A C 2.553 180.142 177.584 0.009 0.000 0.458 349 A CA 4.628 56.672 52.037 0.011 0.000 1.095 349 A CB -2.204 16.801 19.000 0.007 0.000 1.469 349 A HN 3.003 nan 8.150 nan 0.000 0.721 350 A N -1.844 120.980 122.820 0.006 0.000 1.930 350 A HA 0.051 4.421 4.320 0.083 0.000 0.217 350 A C 2.203 179.791 177.584 0.006 0.000 1.175 350 A CA 2.394 54.432 52.037 0.002 0.000 0.627 350 A CB -0.542 18.457 19.000 -0.002 0.000 0.815 350 A HN 0.765 nan 8.150 nan 0.000 0.443 351 M N -0.431 119.175 119.600 0.011 0.000 2.086 351 M HA -0.141 4.389 4.480 0.083 0.000 0.261 351 M C 2.538 178.857 176.300 0.032 0.000 1.067 351 M CA 1.726 57.038 55.300 0.020 0.000 1.116 351 M CB -1.060 31.553 32.600 0.022 0.000 1.348 351 M HN 0.466 nan 8.290 nan 0.000 0.407 352 A N 0.734 123.572 122.820 0.030 0.000 2.015 352 A HA -0.111 4.259 4.320 0.083 0.000 0.219 352 A C 1.952 179.551 177.584 0.026 0.000 1.163 352 A CA 2.245 54.303 52.037 0.035 0.000 0.646 352 A CB -1.564 17.455 19.000 0.033 0.000 0.806 352 A HN 0.612 nan 8.150 nan 0.000 0.448 353 D N -0.860 119.548 120.400 0.014 0.000 2.162 353 D HA 0.008 4.699 4.640 0.083 0.000 0.203 353 D C 2.280 178.577 176.300 -0.005 0.000 0.967 353 D CA 2.147 56.149 54.000 0.003 0.000 0.840 353 D CB -0.756 40.043 40.800 -0.002 0.000 0.972 353 D HN 0.662 nan 8.370 nan 0.000 0.482 354 R N 0.059 120.559 120.500 -0.001 0.000 2.120 354 R HA 0.208 4.598 4.340 0.083 0.000 0.234 354 R C 2.423 178.717 176.300 -0.010 0.000 1.123 354 R CA 1.381 57.474 56.100 -0.013 0.000 0.975 354 R CB -1.259 29.040 30.300 -0.002 0.000 0.866 354 R HN 0.585 nan 8.270 nan 0.000 0.446 355 L N 0.554 121.803 121.223 0.044 0.000 2.127 355 L HA -0.057 4.333 4.340 0.083 0.000 0.203 355 L C 3.069 179.998 176.870 0.098 0.000 1.080 355 L CA 1.703 56.621 54.840 0.130 0.000 0.768 355 L CB -0.285 41.877 42.059 0.172 0.000 0.924 355 L HN 0.587 nan 8.230 nan 0.000 0.444 356 T N -2.559 112.020 114.554 0.042 0.000 2.915 356 T HA -0.083 4.317 4.350 0.083 0.000 0.269 356 T C 1.800 176.486 174.700 -0.023 0.000 1.071 356 T CA 0.918 63.027 62.100 0.015 0.000 1.132 356 T CB -0.244 68.624 68.868 -0.000 0.000 0.878 356 T HN 0.283 nan 8.240 nan 0.000 0.479 357 A N 1.125 123.913 122.820 -0.053 0.000 2.016 357 A HA 0.624 4.994 4.320 0.083 0.000 0.217 357 A C 2.593 180.079 177.584 -0.163 0.000 1.162 357 A CA 1.110 53.096 52.037 -0.085 0.000 0.662 357 A CB -0.846 18.111 19.000 -0.072 0.000 0.812 357 A HN 0.681 nan 8.150 nan 0.000 0.450 358 A N -1.482 121.167 122.820 -0.285 0.000 2.044 358 A HA 0.533 4.903 4.320 0.083 0.000 0.213 358 A C 0.467 177.584 177.584 -0.779 0.000 1.169 358 A CA 0.221 51.886 52.037 -0.620 0.000 0.724 358 A CB -0.025 18.414 19.000 -0.935 0.000 0.840 358 A HN 0.366 nan 8.150 nan 0.000 0.463 359 F N -2.472 117.467 119.950 -0.018 0.000 2.577 359 F HA 0.446 5.023 4.527 0.083 0.000 0.318 359 F C 1.553 177.324 175.800 -0.048 0.000 1.065 359 F CA -0.351 57.630 58.000 -0.031 0.000 0.929 359 F CB 1.816 40.795 39.000 -0.036 0.000 1.237 359 F HN -0.033 nan 8.300 nan 0.000 0.468 360 S N 0.274 116.074 115.700 0.166 0.000 2.354 360 S HA -0.071 4.449 4.470 0.083 0.000 0.219 360 S C 0.636 175.233 174.600 -0.005 0.000 1.035 360 S CA 1.495 59.726 58.200 0.052 0.000 1.037 360 S CB -0.120 63.102 63.200 0.037 0.000 0.956 360 S HN 0.642 nan 8.310 nan 0.000 0.428 361 T N 1.449 115.978 114.554 -0.042 0.000 2.824 361 T HA 0.654 5.054 4.350 0.083 0.000 0.282 361 T C -1.421 173.150 174.700 -0.215 0.000 0.993 361 T CA -0.509 61.484 62.100 -0.178 0.000 0.967 361 T CB 1.803 70.536 68.868 -0.224 0.000 0.960 361 T HN 0.039 nan 8.240 nan 0.000 0.441 362 V N 4.164 123.903 119.914 -0.292 0.000 2.482 362 V HA 0.434 4.604 4.120 0.083 0.000 0.295 362 V C -1.320 174.605 176.094 -0.283 0.000 1.026 362 V CA -0.955 61.234 62.300 -0.185 0.000 0.856 362 V CB 1.114 32.922 31.823 -0.024 0.000 1.001 362 V HN 0.868 nan 8.190 nan 0.000 0.424 363 Y N 4.800 125.125 120.300 0.040 0.000 2.341 363 Y HA 0.657 5.257 4.550 0.083 0.000 0.337 363 Y C 0.027 175.956 175.900 0.048 0.000 1.014 363 Y CA -0.794 57.331 58.100 0.042 0.000 1.111 363 Y CB 1.824 40.310 38.460 0.043 0.000 1.194 363 Y HN 0.438 nan 8.280 nan 0.000 0.462 364 L N 5.410 126.766 121.223 0.221 0.000 2.287 364 L HA 0.697 5.087 4.340 0.083 0.000 0.287 364 L C -0.651 176.294 176.870 0.125 0.000 1.022 364 L CA -0.944 53.980 54.840 0.139 0.000 0.814 364 L CB 1.170 43.287 42.059 0.098 0.000 1.217 364 L HN 0.437 nan 8.230 nan 0.000 0.420 365 V N 1.361 121.343 119.914 0.114 0.000 3.040 365 V HA 0.724 4.894 4.120 0.083 0.000 0.312 365 V C -2.707 173.442 176.094 0.092 0.000 1.115 365 V CA -2.527 59.836 62.300 0.106 0.000 0.998 365 V CB 1.802 33.712 31.823 0.144 0.000 1.042 365 V HN 0.451 nan 8.190 nan 0.000 0.433 366 P HA 0.262 nan 4.420 nan 0.000 0.269 366 P C -0.440 176.914 177.300 0.090 0.000 1.209 366 P CA -0.085 63.058 63.100 0.071 0.000 0.776 366 P CB 0.637 32.372 31.700 0.058 0.000 0.876 367 V N 5.685 125.636 119.914 0.063 0.000 2.439 367 V HA 0.135 4.305 4.120 0.083 0.000 0.271 367 V C -1.844 174.286 176.094 0.059 0.000 1.040 367 V CA -1.226 61.106 62.300 0.053 0.000 1.002 367 V CB 0.093 31.930 31.823 0.023 0.000 1.000 367 V HN 0.579 nan 8.190 nan 0.000 0.477 368 P HA 0.278 nan 4.420 nan 0.000 0.271 368 P C 0.860 178.188 177.300 0.047 0.000 1.218 368 P CA 0.683 63.837 63.100 0.091 0.000 0.780 368 P CB 0.729 32.522 31.700 0.155 0.000 0.901 369 G N 0.866 109.688 108.800 0.038 0.000 2.160 369 G HA2 -0.190 3.820 3.960 0.083 0.000 0.251 369 G HA3 -0.190 3.820 3.960 0.083 0.000 0.251 369 G C 0.038 174.940 174.900 0.004 0.000 1.008 369 G CA 0.212 45.322 45.100 0.017 0.000 0.724 369 G HN 0.659 nan 8.290 nan 0.000 0.514 370 T N 0.782 115.342 114.554 0.010 0.000 2.876 370 T HA 0.567 4.967 4.350 0.083 0.000 0.289 370 T C -2.456 172.248 174.700 0.007 0.000 1.014 370 T CA -0.871 61.231 62.100 0.003 0.000 0.986 370 T CB 2.251 71.122 68.868 0.004 0.000 1.021 370 T HN 0.072 nan 8.240 nan 0.000 0.458 371 P HA 0.332 nan 4.420 nan 0.000 0.262 371 P C -0.163 177.141 177.300 0.008 0.000 1.199 371 P CA -0.139 62.964 63.100 0.003 0.000 0.763 371 P CB 0.154 31.855 31.700 0.000 0.000 0.790 372 R N 2.294 122.800 120.500 0.010 0.000 2.370 372 R HA 0.582 4.972 4.340 0.083 0.000 0.309 372 R C 0.449 176.755 176.300 0.010 0.000 1.059 372 R CA 0.122 56.230 56.100 0.013 0.000 0.981 372 R CB -0.295 30.013 30.300 0.014 0.000 0.972 372 R HN 0.691 nan 8.270 nan 0.000 0.437 373 A N 2.005 124.832 122.820 0.011 0.000 2.326 373 A HA 0.831 5.201 4.320 0.083 0.000 0.303 373 A C -0.254 177.337 177.584 0.011 0.000 1.164 373 A CA -0.757 51.286 52.037 0.009 0.000 0.929 373 A CB 0.926 19.931 19.000 0.009 0.000 1.363 373 A HN 0.715 nan 8.150 nan 0.000 0.498 374 L N 0.927 122.155 121.223 0.009 0.000 2.255 374 L HA 0.558 4.948 4.340 0.083 0.000 0.289 374 L C -0.219 176.658 176.870 0.011 0.000 1.046 374 L CA -0.826 54.020 54.840 0.010 0.000 0.816 374 L CB 0.246 42.309 42.059 0.007 0.000 1.197 374 L HN 0.916 nan 8.230 nan 0.000 0.427 387 L N 2.827 124.142 121.223 0.153 0.000 2.326 387 L HA 0.385 4.775 4.340 0.083 0.000 0.278 387 L C -0.050 176.874 176.870 0.089 0.000 1.092 387 L CA 0.552 55.462 54.840 0.117 0.000 0.810 387 L CB 0.791 42.892 42.059 0.070 0.000 1.153 387 L HN -0.177 nan 8.230 nan 0.000 0.439 388 K N 1.677 122.112 120.400 0.058 0.000 2.477 388 K HA 0.280 4.650 4.320 0.083 0.000 0.255 388 K C -0.292 176.302 176.600 -0.011 0.000 0.952 388 K CA -0.742 55.535 56.287 -0.016 0.000 0.826 388 K CB 1.939 34.373 32.500 -0.109 0.000 1.331 388 K HN 0.406 nan 8.250 nan 0.000 0.437 389 D N 0.525 120.902 120.400 -0.038 0.000 2.312 389 D HA -0.058 4.632 4.640 0.083 0.000 0.211 389 D C 0.479 176.759 176.300 -0.033 0.000 0.964 389 D CA 1.064 55.045 54.000 -0.031 0.000 0.877 389 D CB 0.474 41.246 40.800 -0.046 0.000 0.924 389 D HN 0.577 nan 8.370 nan 0.000 0.515 390 S N -1.384 114.284 115.700 -0.053 0.000 2.615 390 S HA 0.139 4.659 4.470 0.083 0.000 0.268 390 S C 0.627 175.207 174.600 -0.033 0.000 1.146 390 S CA -0.984 57.184 58.200 -0.054 0.000 0.818 390 S CB 0.116 63.211 63.200 -0.176 0.000 1.111 390 S HN 0.225 nan 8.310 nan 0.000 0.465 391 W N 0.840 122.127 121.300 -0.021 0.000 2.388 391 W HA -0.076 4.635 4.660 0.084 0.000 0.294 391 W C 1.024 177.521 176.519 -0.036 0.000 1.212 391 W CA 1.702 59.036 57.345 -0.018 0.000 1.271 391 W CB -1.337 28.123 29.460 0.000 0.000 1.126 391 W HN 0.755 nan 8.180 nan 0.000 0.535 392 Q N 1.426 120.709 119.800 -0.863 0.000 2.096 392 Q HA -0.161 4.229 4.340 0.083 0.000 0.204 392 Q C 2.763 178.553 176.000 -0.351 0.000 0.982 392 Q CA 3.691 59.011 55.803 -0.805 0.000 0.850 392 Q CB -0.983 27.203 28.738 -0.920 0.000 0.901 392 Q HN 0.604 nan 8.270 nan 0.000 0.422 393 E N 0.445 120.472 120.200 -0.289 0.000 2.106 393 E HA -0.013 4.387 4.350 0.083 0.000 0.192 393 E C 2.010 178.466 176.600 -0.240 0.000 0.984 393 E CA 1.203 57.471 56.400 -0.219 0.000 0.806 393 E CB -0.926 28.661 29.700 -0.189 0.000 0.750 393 E HN 0.471 nan 8.360 nan 0.000 0.458 394 A N 0.223 122.899 122.820 -0.240 0.000 1.902 394 A HA 0.123 4.493 4.320 0.083 0.000 0.217 394 A C 2.445 179.912 177.584 -0.195 0.000 1.181 394 A CA 1.696 53.503 52.037 -0.383 0.000 0.623 394 A CB -0.423 18.463 19.000 -0.191 0.000 0.818 394 A HN 0.589 nan 8.150 nan 0.000 0.443 395 L N -0.306 120.901 121.223 -0.026 0.000 2.056 395 L HA 0.004 4.394 4.340 0.083 0.000 0.207 395 L C 2.621 179.488 176.870 -0.006 0.000 1.078 395 L CA 2.163 57.035 54.840 0.053 0.000 0.749 395 L CB -0.722 41.438 42.059 0.169 0.000 0.901 395 L HN 0.315 nan 8.230 nan 0.000 0.433 396 A N -0.327 122.453 122.820 -0.067 0.000 1.902 396 A HA -0.102 4.268 4.320 0.083 0.000 0.217 396 A C 2.458 180.004 177.584 -0.063 0.000 1.181 396 A CA 1.840 53.836 52.037 -0.068 0.000 0.623 396 A CB -1.198 17.742 19.000 -0.100 0.000 0.818 396 A HN 0.597 nan 8.150 nan 0.000 0.443 397 A N -0.847 121.904 122.820 -0.114 0.000 1.858 397 A HA -0.135 4.235 4.320 0.083 0.000 0.216 397 A C 2.513 180.099 177.584 0.003 0.000 1.190 397 A CA 2.274 54.252 52.037 -0.100 0.000 0.617 397 A CB -1.150 17.696 19.000 -0.257 0.000 0.827 397 A HN 0.550 nan 8.150 nan 0.000 0.443 398 S N -0.531 115.199 115.700 0.049 0.000 2.359 398 S HA -0.114 4.406 4.470 0.083 0.000 0.224 398 S C 1.936 176.576 174.600 0.067 0.000 1.035 398 S CA 1.552 59.830 58.200 0.130 0.000 1.018 398 S CB -0.524 62.786 63.200 0.184 0.000 0.876 398 S HN 0.462 nan 8.310 nan 0.000 0.448 399 L N 1.326 122.574 121.223 0.041 0.000 2.131 399 L HA -0.103 4.287 4.340 0.083 0.000 0.210 399 L C 2.463 179.346 176.870 0.021 0.000 1.092 399 L CA 1.509 56.366 54.840 0.029 0.000 0.759 399 L CB -0.695 41.379 42.059 0.024 0.000 0.903 399 L HN 0.412 nan 8.230 nan 0.000 0.435 400 N N -0.034 118.674 118.700 0.013 0.000 2.106 400 N HA -0.194 4.596 4.740 0.083 0.000 0.188 400 N C 1.475 176.997 175.510 0.020 0.000 1.029 400 N CA 1.635 54.690 53.050 0.010 0.000 0.848 400 N CB 0.107 38.593 38.487 -0.002 0.000 1.007 400 N HN 0.171 nan 8.380 nan 0.000 0.423 401 D N -0.795 119.625 120.400 0.032 0.000 2.120 401 D HA -0.008 4.682 4.640 0.083 0.000 0.202 401 D C 0.152 176.474 176.300 0.036 0.000 0.972 401 D CA 1.115 55.139 54.000 0.040 0.000 0.837 401 D CB 0.133 40.970 40.800 0.062 0.000 0.989 401 D HN 0.230 nan 8.370 nan 0.000 0.469 402 V N -1.272 118.666 119.914 0.040 0.000 2.383 402 V HA 0.314 4.484 4.120 0.083 0.000 0.261 402 V C -2.314 173.798 176.094 0.030 0.000 0.987 402 V CA -1.409 60.911 62.300 0.033 0.000 0.853 402 V CB 1.536 33.378 31.823 0.032 0.000 1.095 402 V HN -0.199 nan 8.190 nan 0.000 0.461 403 P HA -0.092 nan 4.420 nan 0.000 0.217 403 P C 0.750 178.065 177.300 0.025 0.000 1.148 403 P CA 1.403 64.518 63.100 0.025 0.000 0.828 403 P CB 0.280 31.992 31.700 0.021 0.000 0.783 404 D N -1.628 118.787 120.400 0.025 0.000 2.339 404 D HA 0.000 4.690 4.640 0.083 0.000 0.217 404 D C 0.810 177.125 176.300 0.026 0.000 1.050 404 D CA 0.276 54.294 54.000 0.028 0.000 0.856 404 D CB -0.102 40.717 40.800 0.031 0.000 0.922 404 D HN 0.305 nan 8.370 nan 0.000 0.518 405 Q N 1.750 121.560 119.800 0.017 0.000 2.288 405 Q HA 0.222 4.612 4.340 0.083 0.000 0.258 405 Q C -2.519 173.465 176.000 -0.026 0.000 0.957 405 Q CA -1.734 54.068 55.803 -0.003 0.000 0.919 405 Q CB 1.351 30.087 28.738 -0.002 0.000 1.185 405 Q HN -0.159 nan 8.270 nan 0.000 0.408 406 P HA 0.085 nan 4.420 nan 0.000 0.269 406 P C -1.075 176.131 177.300 -0.156 0.000 1.209 406 P CA 0.273 63.303 63.100 -0.117 0.000 0.776 406 P CB 0.588 32.136 31.700 -0.253 0.000 0.876 407 I N 1.440 121.952 120.570 -0.097 0.000 2.498 407 I HA 0.319 4.539 4.170 0.083 0.000 0.290 407 I C -0.673 175.407 176.117 -0.062 0.000 1.032 407 I CA -0.856 60.404 61.300 -0.067 0.000 1.073 407 I CB 2.176 40.185 38.000 0.015 0.000 1.251 407 I HN -0.049 nan 8.210 nan 0.000 0.426 408 V N 6.406 126.265 119.914 -0.092 0.000 2.417 408 V HA 0.479 4.649 4.120 0.083 0.000 0.291 408 V C -0.051 176.030 176.094 -0.021 0.000 1.024 408 V CA -0.594 61.678 62.300 -0.048 0.000 0.861 408 V CB 1.811 33.575 31.823 -0.098 0.000 0.985 408 V HN 0.415 nan 8.190 nan 0.000 0.436 409 I N 3.844 124.413 120.570 -0.001 0.000 2.354 409 I HA 0.656 4.876 4.170 0.083 0.000 0.292 409 I C 0.099 176.212 176.117 -0.007 0.000 0.989 409 I CA 0.115 61.409 61.300 -0.009 0.000 1.188 409 I CB 1.438 39.396 38.000 -0.070 0.000 1.342 409 I HN 0.694 nan 8.210 nan 0.000 0.457 410 T N 2.643 117.202 114.554 0.008 0.000 2.711 410 T HA 0.642 5.042 4.350 0.083 0.000 0.302 410 T C 0.401 175.122 174.700 0.035 0.000 1.373 410 T CA 0.505 62.622 62.100 0.030 0.000 1.000 410 T CB 1.730 70.626 68.868 0.047 0.000 1.483 410 T HN 0.973 nan 8.240 nan 0.000 0.499 411 G N 0.788 109.620 108.800 0.054 0.000 2.238 411 G HA2 -0.056 3.954 3.960 0.083 0.000 0.217 411 G HA3 -0.056 3.954 3.960 0.083 0.000 0.217 411 G C 0.241 175.176 174.900 0.058 0.000 0.996 411 G CA 0.863 45.998 45.100 0.058 0.000 0.632 411 G HN 1.415 nan 8.290 nan 0.000 0.503 412 S N -1.254 114.464 115.700 0.030 0.000 2.651 412 S HA 0.752 5.272 4.470 0.083 0.000 0.279 412 S C 0.489 175.047 174.600 -0.070 0.000 1.148 412 S CA -0.159 58.036 58.200 -0.008 0.000 0.837 412 S CB 1.487 64.674 63.200 -0.022 0.000 1.138 412 S HN 0.491 nan 8.310 nan 0.000 0.478 413 L N 2.102 123.236 121.223 -0.148 0.000 2.357 413 L HA 0.250 4.640 4.340 0.083 0.000 0.211 413 L C 2.685 179.431 176.870 -0.207 0.000 1.075 413 L CA 2.264 56.946 54.840 -0.264 0.000 0.830 413 L CB -1.532 40.285 42.059 -0.403 0.000 0.996 413 L HN 0.983 nan 8.230 nan 0.000 0.467 414 Y N -0.645 119.570 120.300 -0.143 0.000 2.337 414 Y HA -0.107 4.493 4.550 0.083 0.000 0.293 414 Y C 2.373 178.215 175.900 -0.097 0.000 1.123 414 Y CA 1.499 59.536 58.100 -0.104 0.000 1.201 414 Y CB -0.465 37.954 38.460 -0.068 0.000 1.011 414 Y HN 0.237 nan 8.280 nan 0.000 0.545 415 L N 1.276 122.438 121.223 -0.102 0.000 2.005 415 L HA 0.012 4.402 4.340 0.083 0.000 0.207 415 L C 2.760 179.483 176.870 -0.244 0.000 1.072 415 L CA 2.240 56.986 54.840 -0.157 0.000 0.744 415 L CB -1.141 40.851 42.059 -0.112 0.000 0.895 415 L HN 0.363 nan 8.230 nan 0.000 0.433 416 A N -1.324 121.394 122.820 -0.170 0.000 1.908 416 A HA -0.204 4.166 4.320 0.083 0.000 0.218 416 A C 2.397 179.895 177.584 -0.142 0.000 1.181 416 A CA 2.112 54.061 52.037 -0.147 0.000 0.627 416 A CB -1.030 17.941 19.000 -0.048 0.000 0.818 416 A HN 0.555 nan 8.150 nan 0.000 0.445 417 S N -0.354 115.274 115.700 -0.119 0.000 2.368 417 S HA -0.014 4.506 4.470 0.083 0.000 0.225 417 S C 2.330 176.877 174.600 -0.089 0.000 1.030 417 S CA 1.148 59.301 58.200 -0.079 0.000 0.999 417 S CB -0.460 62.698 63.200 -0.069 0.000 0.844 417 S HN 0.804 nan 8.310 nan 0.000 0.459 418 A N 1.149 123.896 122.820 -0.122 0.000 1.902 418 A HA -0.060 4.310 4.320 0.083 0.000 0.217 418 A C 2.330 179.803 177.584 -0.185 0.000 1.181 418 A CA 1.587 53.576 52.037 -0.080 0.000 0.623 418 A CB -0.940 18.047 19.000 -0.020 0.000 0.818 418 A HN 0.344 nan 8.150 nan 0.000 0.443 419 V N -0.177 119.411 119.914 -0.542 0.000 2.343 419 V HA -0.258 3.912 4.120 0.083 0.000 0.247 419 V C 2.629 178.548 176.094 -0.291 0.000 1.051 419 V CA 2.302 64.115 62.300 -0.811 0.000 1.036 419 V CB -0.814 30.418 31.823 -0.986 0.000 0.654 419 V HN 0.600 nan 8.190 nan 0.000 0.451 420 R N -0.284 120.110 120.500 -0.177 0.000 2.073 420 R HA -0.196 4.194 4.340 0.083 0.000 0.234 420 R C 2.496 178.788 176.300 -0.014 0.000 1.134 420 R CA 1.866 57.926 56.100 -0.067 0.000 0.952 420 R CB -0.232 30.050 30.300 -0.029 0.000 0.850 420 R HN 0.612 nan 8.270 nan 0.000 0.433 421 Q N -1.014 118.786 119.800 0.001 0.000 2.135 421 Q HA -0.148 4.242 4.340 0.083 0.000 0.204 421 Q C 1.895 177.936 176.000 0.068 0.000 0.981 421 Q CA 2.112 57.938 55.803 0.039 0.000 0.856 421 Q CB -0.009 28.759 28.738 0.050 0.000 0.902 421 Q HN 0.384 nan 8.270 nan 0.000 0.425 422 T N 0.943 115.560 114.554 0.105 0.000 2.851 422 T HA 0.003 4.403 4.350 0.083 0.000 0.262 422 T C 1.816 176.602 174.700 0.144 0.000 1.043 422 T CA 0.721 62.928 62.100 0.179 0.000 1.140 422 T CB 0.000 69.107 68.868 0.398 0.000 0.872 422 T HN 0.160 nan 8.240 nan 0.000 0.446 423 L N 0.015 121.306 121.223 0.113 0.000 2.307 423 L HA 0.287 4.677 4.340 0.083 0.000 0.211 423 L C 0.423 177.319 176.870 0.044 0.000 1.099 423 L CA 0.581 55.472 54.840 0.086 0.000 0.816 423 L CB -0.050 42.052 42.059 0.073 0.000 0.952 423 L HN 0.159 nan 8.230 nan 0.000 0.455 424 L N 0.851 122.091 121.223 0.029 0.000 2.313 424 L HA 0.485 4.875 4.340 0.083 0.000 0.273 424 L C 0.634 177.517 176.870 0.022 0.000 1.028 424 L CA -0.470 54.379 54.840 0.015 0.000 0.871 424 L CB 0.653 42.713 42.059 0.001 0.000 1.242 424 L HN 0.199 nan 8.230 nan 0.000 0.434 425 G N 0.000 108.814 108.800 0.024 0.000 5.446 425 G HA2 0.000 4.010 3.960 0.083 0.000 0.244 425 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 425 G CA 0.000 45.115 45.100 0.025 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925