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 1kqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFAIAHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFFNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.994 174.900 0.157 0.000 0.946 1 G CA 0.000 45.182 45.100 0.136 0.000 0.502 2 G N -1.286 107.643 108.800 0.216 0.000 2.730 2 G HA2 0.651 4.608 3.960 -0.004 0.000 0.289 2 G HA3 0.651 4.608 3.960 -0.004 0.000 0.289 2 G C -1.259 173.878 174.900 0.395 0.000 1.341 2 G CA -0.795 44.481 45.100 0.294 0.000 0.932 2 G HN 0.636 nan 8.290 nan 0.000 0.481 3 I N 0.905 121.675 120.570 0.334 0.000 2.377 3 I HA 0.535 4.702 4.170 -0.004 0.000 0.293 3 I C 0.430 176.724 176.117 0.296 0.000 0.987 3 I CA -0.769 60.732 61.300 0.335 0.000 1.185 3 I CB 1.956 40.141 38.000 0.308 0.000 1.341 3 I HN 0.537 nan 8.210 nan 0.000 0.455 4 A N 6.927 129.798 122.820 0.085 0.000 2.305 4 A HA 0.778 5.096 4.320 -0.004 0.000 0.322 4 A C -0.920 176.471 177.584 -0.321 0.000 1.187 4 A CA -0.367 51.486 52.037 -0.307 0.000 0.825 4 A CB 1.048 19.378 19.000 -1.116 0.000 1.164 4 A HN 0.590 nan 8.150 nan 0.000 0.498 5 I N 1.005 121.297 120.570 -0.463 0.000 2.689 5 I HA 0.557 4.725 4.170 -0.004 0.000 0.299 5 I C -1.628 174.197 176.117 -0.486 0.000 1.059 5 I CA -0.804 60.201 61.300 -0.492 0.000 1.055 5 I CB 1.629 38.984 38.000 -1.075 0.000 1.243 5 I HN 0.577 nan 8.210 nan 0.000 0.425 6 Y N 5.540 125.645 120.300 -0.325 0.000 2.328 6 Y HA 0.427 4.974 4.550 -0.004 0.000 0.337 6 Y C -0.939 174.771 175.900 -0.316 0.000 1.008 6 Y CA 0.211 58.146 58.100 -0.275 0.000 1.129 6 Y CB 1.305 39.671 38.460 -0.157 0.000 1.185 6 Y HN 0.651 nan 8.280 nan 0.000 0.476 7 W N 3.193 124.303 121.300 -0.316 0.000 2.819 7 W HA 0.605 5.263 4.660 -0.003 0.000 0.337 7 W C 0.269 176.640 176.519 -0.247 0.000 1.077 7 W CA -0.295 56.877 57.345 -0.289 0.000 1.226 7 W CB 1.930 31.215 29.460 -0.291 0.000 1.419 7 W HN 0.650 nan 8.180 nan 0.000 0.502 8 G N 2.623 110.667 108.800 -1.260 0.000 2.367 8 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.181 8 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.181 8 G C 0.530 175.152 174.900 -0.464 0.000 1.000 8 G CA -0.045 44.372 45.100 -1.140 0.000 0.693 8 G HN 0.418 nan 8.290 nan 0.000 0.480 9 Q N 0.489 120.059 119.800 -0.384 0.000 2.220 9 Q HA 0.251 4.589 4.340 -0.004 0.000 0.205 9 Q C 0.069 175.909 176.000 -0.266 0.000 0.865 9 Q CA 0.086 55.774 55.803 -0.192 0.000 0.960 9 Q CB 0.517 29.271 28.738 0.027 0.000 1.097 9 Q HN 0.529 nan 8.270 nan 0.000 0.493 10 N N -0.819 117.637 118.700 -0.407 0.000 2.655 10 N HA 0.090 4.827 4.740 -0.004 0.000 0.277 10 N C 0.478 175.573 175.510 -0.692 0.000 1.177 10 N CA 0.096 52.814 53.050 -0.552 0.000 0.882 10 N CB 1.281 39.294 38.487 -0.790 0.000 1.481 10 N HN 0.089 nan 8.380 nan 0.000 0.547 11 G N 1.983 110.323 108.800 -0.765 0.000 2.537 11 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.220 11 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.220 11 G C 0.906 175.536 174.900 -0.450 0.000 1.111 11 G CA 0.493 45.055 45.100 -0.897 0.000 0.748 11 G HN 0.613 nan 8.290 nan 0.000 0.564 12 N N 0.689 119.214 118.700 -0.292 0.000 2.336 12 N HA 0.005 4.742 4.740 -0.004 0.000 0.189 12 N C 1.702 177.287 175.510 0.125 0.000 1.113 12 N CA 0.564 53.584 53.050 -0.050 0.000 0.858 12 N CB 0.228 38.714 38.487 -0.000 0.000 0.970 12 N HN 0.758 nan 8.380 nan 0.000 0.471 13 E N 0.601 120.881 120.200 0.133 0.000 2.489 13 E HA 0.208 4.555 4.350 -0.004 0.000 0.193 13 E C 0.511 177.283 176.600 0.287 0.000 1.057 13 E CA -0.014 56.539 56.400 0.255 0.000 0.866 13 E CB 0.042 29.871 29.700 0.214 0.000 0.916 13 E HN 0.060 nan 8.360 nan 0.000 0.500 14 G N 1.265 110.247 108.800 0.303 0.000 2.699 14 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.686 14 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.686 14 G C 0.031 175.202 174.900 0.453 0.000 1.301 14 G CA -0.433 44.841 45.100 0.290 0.000 0.816 14 G HN 0.413 nan 8.290 nan 0.000 0.595 15 T N -1.013 113.691 114.554 0.251 0.000 2.766 15 T HA 0.447 4.794 4.350 -0.004 0.000 0.295 15 T C 1.764 176.333 174.700 -0.218 0.000 1.024 15 T CA 0.458 62.647 62.100 0.149 0.000 1.018 15 T CB 1.220 70.110 68.868 0.036 0.000 1.002 15 T HN 1.718 nan 8.240 nan 0.000 0.532 16 L N 1.145 121.932 121.223 -0.727 0.000 2.093 16 L HA 0.034 4.371 4.340 -0.004 0.000 0.208 16 L C 2.619 179.140 176.870 -0.583 0.000 1.085 16 L CA 2.022 56.104 54.840 -1.264 0.000 0.755 16 L CB -1.532 39.660 42.059 -1.446 0.000 0.904 16 L HN 0.960 nan 8.230 nan 0.000 0.435 17 T N -0.621 113.722 114.554 -0.353 0.000 2.708 17 T HA -0.222 4.126 4.350 -0.004 0.000 0.266 17 T C 1.762 176.371 174.700 -0.151 0.000 1.037 17 T CA 1.592 63.567 62.100 -0.209 0.000 1.146 17 T CB -0.255 68.531 68.868 -0.136 0.000 0.865 17 T HN 0.421 nan 8.240 nan 0.000 0.435 18 Q N 0.729 120.460 119.800 -0.116 0.000 2.084 18 Q HA -0.123 4.214 4.340 -0.004 0.000 0.202 18 Q C 2.268 178.243 176.000 -0.042 0.000 0.978 18 Q CA 1.669 57.440 55.803 -0.054 0.000 0.844 18 Q CB -0.697 28.039 28.738 -0.004 0.000 0.898 18 Q HN 0.476 nan 8.270 nan 0.000 0.426 19 T N 0.285 114.789 114.554 -0.083 0.000 2.684 19 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 19 T C 1.988 176.730 174.700 0.070 0.000 1.036 19 T CA 1.558 63.660 62.100 0.003 0.000 1.148 19 T CB -0.447 68.311 68.868 -0.182 0.000 0.863 19 T HN 0.370 nan 8.240 nan 0.000 0.436 20 c N 1.937 120.499 118.600 -0.064 0.000 2.446 20 c HA 0.021 4.588 4.570 -0.004 0.000 0.279 20 c C 3.152 177.211 174.090 -0.052 0.000 1.366 20 c CA 0.764 57.070 56.329 -0.039 0.000 1.763 20 c CB -1.282 41.158 42.510 -0.118 0.000 1.929 20 c HN 0.743 nan 8.230 nan 0.000 0.509 21 S N 1.142 116.804 115.700 -0.063 0.000 2.515 21 S HA -0.138 4.329 4.470 -0.004 0.000 0.231 21 S C 1.602 176.161 174.600 -0.069 0.000 0.987 21 S CA 1.635 59.797 58.200 -0.064 0.000 0.936 21 S CB -0.988 62.177 63.200 -0.058 0.000 0.766 21 S HN 0.768 nan 8.310 nan 0.000 0.528 22 T N -0.257 114.251 114.554 -0.076 0.000 2.962 22 T HA 0.010 4.358 4.350 -0.004 0.000 0.270 22 T C 0.999 175.599 174.700 -0.167 0.000 1.088 22 T CA 0.797 62.822 62.100 -0.125 0.000 1.127 22 T CB -0.746 68.012 68.868 -0.184 0.000 0.883 22 T HN 0.587 nan 8.240 nan 0.000 0.493 23 R N -0.034 120.373 120.500 -0.155 0.000 3.951 23 R HA -0.165 4.173 4.340 -0.004 0.000 0.352 23 R C 0.950 177.131 176.300 -0.197 0.000 1.178 23 R CA 1.347 57.361 56.100 -0.142 0.000 0.949 23 R CB -1.811 28.426 30.300 -0.105 0.000 1.452 23 R HN 0.477 nan 8.270 nan 0.000 0.540 24 K N -0.505 119.677 120.400 -0.364 0.000 2.354 24 K HA 0.108 4.425 4.320 -0.004 0.000 0.194 24 K C -0.252 176.106 176.600 -0.404 0.000 1.045 24 K CA 0.594 56.609 56.287 -0.452 0.000 1.026 24 K CB 0.410 32.506 32.500 -0.674 0.000 0.866 24 K HN 0.038 nan 8.250 nan 0.000 0.530 25 Y N -0.047 120.224 120.300 -0.048 0.000 2.360 25 Y HA 0.215 4.762 4.550 -0.004 0.000 0.337 25 Y C 1.103 176.933 175.900 -0.117 0.000 1.039 25 Y CA -0.992 57.072 58.100 -0.060 0.000 1.109 25 Y CB 1.967 40.378 38.460 -0.082 0.000 1.201 25 Y HN -0.192 nan 8.280 nan 0.000 0.458 26 S N 1.007 116.724 115.700 0.029 0.000 2.497 26 S HA 0.184 4.651 4.470 -0.004 0.000 0.218 26 S C -0.849 173.361 174.600 -0.652 0.000 1.023 26 S CA 0.222 58.240 58.200 -0.304 0.000 0.913 26 S CB 0.041 63.044 63.200 -0.328 0.000 0.800 26 S HN 0.533 nan 8.310 nan 0.000 0.505 27 Y N 0.002 120.228 120.300 -0.124 0.000 2.492 27 Y HA 0.634 5.182 4.550 -0.003 0.000 0.346 27 Y C -0.643 175.061 175.900 -0.328 0.000 0.997 27 Y CA -1.175 56.782 58.100 -0.238 0.000 1.025 27 Y CB 1.368 39.618 38.460 -0.350 0.000 1.263 27 Y HN -0.294 nan 8.280 nan 0.000 0.454 28 V N 3.292 123.106 119.914 -0.167 0.000 2.483 28 V HA 0.405 4.522 4.120 -0.004 0.000 0.297 28 V C -0.972 174.956 176.094 -0.278 0.000 1.027 28 V CA -1.081 61.054 62.300 -0.276 0.000 0.855 28 V CB 1.720 33.400 31.823 -0.238 0.000 0.995 28 V HN 0.736 nan 8.190 nan 0.000 0.424 29 N N 4.961 123.383 118.700 -0.464 0.000 2.444 29 N HA 0.507 5.244 4.740 -0.004 0.000 0.262 29 N C -0.564 174.801 175.510 -0.243 0.000 0.974 29 N CA -0.332 52.455 53.050 -0.438 0.000 0.933 29 N CB 2.365 40.254 38.487 -0.996 0.000 1.137 29 N HN 0.568 nan 8.380 nan 0.000 0.498 30 I N 1.778 122.307 120.570 -0.069 0.000 2.363 30 I HA 0.187 4.355 4.170 -0.004 0.000 0.292 30 I C 0.540 176.612 176.117 -0.074 0.000 1.075 30 I CA -0.325 61.000 61.300 0.042 0.000 1.333 30 I CB 0.493 38.566 38.000 0.121 0.000 1.415 30 I HN 0.345 nan 8.210 nan 0.000 0.502 31 A N 7.640 130.306 122.820 -0.257 0.000 2.288 31 A HA 0.856 5.173 4.320 -0.004 0.000 0.320 31 A C -0.973 176.413 177.584 -0.330 0.000 1.217 31 A CA -0.205 51.392 52.037 -0.732 0.000 0.840 31 A CB 0.493 18.490 19.000 -1.672 0.000 1.179 31 A HN 0.554 nan 8.150 nan 0.000 0.504 32 F N 0.322 120.333 119.950 0.101 0.000 2.662 32 F HA 0.479 5.004 4.527 -0.004 0.000 0.312 32 F C -0.448 175.403 175.800 0.085 0.000 1.113 32 F CA -0.716 57.340 58.000 0.095 0.000 0.951 32 F CB 2.170 41.219 39.000 0.082 0.000 1.344 32 F HN 0.392 nan 8.300 nan 0.000 0.462 33 L N 3.500 124.908 121.223 0.309 0.000 2.353 33 L HA 0.370 4.707 4.340 -0.004 0.000 0.269 33 L C 0.631 177.693 176.870 0.320 0.000 1.085 33 L CA -0.110 54.890 54.840 0.267 0.000 0.938 33 L CB -0.380 41.770 42.059 0.152 0.000 1.312 33 L HN 0.583 nan 8.230 nan 0.000 0.429 34 N N 2.789 121.648 118.700 0.264 0.000 2.322 34 N HA -0.009 4.728 4.740 -0.004 0.000 0.194 34 N C -0.113 175.524 175.510 0.211 0.000 1.126 34 N CA -0.050 53.109 53.050 0.182 0.000 0.845 34 N CB 0.239 38.829 38.487 0.171 0.000 0.976 34 N HN 0.542 nan 8.380 nan 0.000 0.475 35 K N 0.277 120.808 120.400 0.218 0.000 2.565 35 K HA 0.388 4.706 4.320 -0.004 0.000 0.249 35 K C -1.809 174.922 176.600 0.218 0.000 0.958 35 K CA -0.679 55.676 56.287 0.113 0.000 0.806 35 K CB 1.070 33.636 32.500 0.111 0.000 1.194 35 K HN 0.050 nan 8.250 nan 0.000 0.434 36 F N 0.410 120.436 119.950 0.127 0.000 0.000 36 F HA 0.611 5.136 4.527 -0.004 0.000 0.000 36 F C -0.469 175.379 175.800 0.082 0.000 0.000 36 F CA -0.186 57.847 58.000 0.056 0.000 0.000 36 F CB 0.243 39.270 39.000 0.046 0.000 0.000 36 F HN 0.746 nan 8.300 nan 0.000 0.000 37 G N 1.930 110.934 108.800 0.340 0.000 2.712 37 G HA2 0.267 4.224 3.960 -0.004 0.000 0.686 37 G HA3 0.267 4.224 3.960 -0.004 0.000 0.686 37 G C -0.255 174.687 174.900 0.071 0.000 1.321 37 G CA 0.294 45.519 45.100 0.208 0.000 0.813 37 G HN 2.584 nan 8.290 nan 0.000 0.599 38 N N -0.863 117.862 118.700 0.041 0.000 2.725 38 N HA 0.106 4.844 4.740 -0.004 0.000 0.249 38 N C 1.904 177.421 175.510 0.012 0.000 1.103 38 N CA 3.203 56.261 53.050 0.013 0.000 0.707 38 N CB -1.009 37.481 38.487 0.005 0.000 1.043 38 N HN 2.744 nan 8.380 nan 0.000 0.553 39 G N -1.962 106.848 108.800 0.017 0.000 2.179 39 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.260 39 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.260 39 G C -0.073 174.835 174.900 0.012 0.000 0.977 39 G CA 0.553 45.660 45.100 0.012 0.000 0.641 39 G HN 0.679 nan 8.290 nan 0.000 0.533 40 Q N 0.766 120.577 119.800 0.018 0.000 2.373 40 Q HA 0.455 4.792 4.340 -0.004 0.000 0.255 40 Q C 0.058 176.063 176.000 0.008 0.000 0.980 40 Q CA 0.368 56.181 55.803 0.017 0.000 0.882 40 Q CB 0.614 29.365 28.738 0.022 0.000 1.249 40 Q HN 0.207 nan 8.270 nan 0.000 0.438 41 T N 4.267 118.825 114.554 0.007 0.000 2.779 41 T HA 0.188 4.535 4.350 -0.004 0.000 0.296 41 T C -2.253 172.441 174.700 -0.010 0.000 0.938 41 T CA -1.159 60.933 62.100 -0.013 0.000 1.119 41 T CB 0.312 69.190 68.868 0.017 0.000 0.891 41 T HN 0.318 nan 8.240 nan 0.000 0.526 42 P HA 0.107 nan 4.420 nan 0.000 0.265 42 P C -0.536 176.834 177.300 0.117 0.000 1.193 42 P CA -0.011 63.065 63.100 -0.041 0.000 0.765 42 P CB 0.422 31.806 31.700 -0.528 0.000 0.823 43 Q N 2.836 122.752 119.800 0.193 0.000 2.331 43 Q HA 0.570 4.907 4.340 -0.004 0.000 0.272 43 Q C -1.516 174.627 176.000 0.239 0.000 1.062 43 Q CA -0.860 55.061 55.803 0.197 0.000 0.806 43 Q CB 1.767 30.589 28.738 0.139 0.000 1.312 43 Q HN 0.384 nan 8.270 nan 0.000 0.431 44 I N 3.147 123.862 120.570 0.243 0.000 2.498 44 I HA 0.444 4.611 4.170 -0.004 0.000 0.301 44 I C -1.229 174.996 176.117 0.181 0.000 0.984 44 I CA -0.588 60.855 61.300 0.238 0.000 1.204 44 I CB 1.283 39.449 38.000 0.277 0.000 1.362 44 I HN 0.667 nan 8.210 nan 0.000 0.471 45 N N 7.904 126.710 118.700 0.176 0.000 2.448 45 N HA 0.321 5.058 4.740 -0.004 0.000 0.279 45 N C -1.263 174.303 175.510 0.094 0.000 1.025 45 N CA -0.427 52.704 53.050 0.135 0.000 0.898 45 N CB 1.609 40.189 38.487 0.154 0.000 1.303 45 N HN 0.686 nan 8.380 nan 0.000 0.495 46 L N 3.384 124.636 121.223 0.048 0.000 3.168 46 L HA 0.384 4.722 4.340 -0.004 0.000 0.277 46 L C 1.184 178.040 176.870 -0.024 0.000 1.308 46 L CA -0.209 54.617 54.840 -0.023 0.000 0.976 46 L CB -0.224 41.818 42.059 -0.028 0.000 1.383 46 L HN 0.778 nan 8.230 nan 0.000 0.572 47 A N 0.875 123.672 122.820 -0.039 0.000 5.481 47 A HA -0.313 4.005 4.320 -0.004 0.000 0.318 47 A C 1.462 178.974 177.584 -0.120 0.000 1.837 47 A CA 1.262 53.238 52.037 -0.102 0.000 0.717 47 A CB -1.650 17.225 19.000 -0.209 0.000 1.349 47 A HN 0.586 nan 8.150 nan 0.000 0.388 48 G N -2.545 106.117 108.800 -0.231 0.000 3.088 48 G HA2 0.283 4.241 3.960 -0.004 0.000 0.212 48 G HA3 0.283 4.241 3.960 -0.004 0.000 0.212 48 G C 0.932 175.728 174.900 -0.173 0.000 1.173 48 G CA 1.150 46.137 45.100 -0.189 0.000 0.779 48 G HN 0.759 nan 8.290 nan 0.000 0.540 49 H N 0.245 119.254 119.070 -0.103 0.000 2.293 49 H HA -0.019 4.534 4.556 -0.005 0.000 0.300 49 H C 1.351 176.684 175.328 0.008 0.000 1.082 49 H CA 1.492 57.509 56.048 -0.052 0.000 1.308 49 H CB -0.186 29.504 29.762 -0.120 0.000 1.375 49 H HN 0.520 nan 8.280 nan 0.000 0.495 50 c N -0.980 117.702 118.600 0.138 0.000 3.307 50 c HA 0.435 5.003 4.570 -0.004 0.000 0.333 50 c C -0.489 173.645 174.090 0.073 0.000 1.291 50 c CA -1.429 54.960 56.329 0.099 0.000 1.273 50 c CB 1.737 44.319 42.510 0.121 0.000 1.580 50 c HN 0.377 nan 8.230 nan 0.000 0.481 51 N N 2.315 121.051 118.700 0.059 0.000 2.437 51 N HA 0.415 5.152 4.740 -0.004 0.000 0.259 51 N C -1.297 174.250 175.510 0.062 0.000 0.983 51 N CA -1.725 51.356 53.050 0.053 0.000 0.937 51 N CB 1.964 40.475 38.487 0.039 0.000 1.122 51 N HN 0.645 nan 8.380 nan 0.000 0.499 52 P HA -0.075 nan 4.420 nan 0.000 0.223 52 P C 0.158 177.497 177.300 0.064 0.000 1.144 52 P CA 0.445 63.594 63.100 0.082 0.000 0.783 52 P CB 0.153 31.920 31.700 0.111 0.000 0.771 53 A N 0.687 123.540 122.820 0.055 0.000 2.531 53 A HA 0.368 4.685 4.320 -0.004 0.000 0.236 53 A C 1.236 178.841 177.584 0.034 0.000 1.062 53 A CA 0.553 52.617 52.037 0.044 0.000 0.760 53 A CB -0.952 18.071 19.000 0.038 0.000 0.995 53 A HN 0.343 nan 8.150 nan 0.000 0.501 54 A N 1.420 124.257 122.820 0.028 0.000 2.704 54 A HA 0.200 4.517 4.320 -0.004 0.000 0.299 54 A C 1.956 179.550 177.584 0.016 0.000 1.507 54 A CA 1.526 53.575 52.037 0.019 0.000 0.776 54 A CB -1.842 17.168 19.000 0.017 0.000 1.027 54 A HN 3.127 nan 8.150 nan 0.000 0.475 55 G N -2.515 106.295 108.800 0.017 0.000 2.225 55 G HA2 0.004 3.961 3.960 -0.004 0.000 0.267 55 G HA3 0.004 3.961 3.960 -0.004 0.000 0.267 55 G C 1.711 176.624 174.900 0.021 0.000 1.024 55 G CA 1.160 46.267 45.100 0.011 0.000 0.784 55 G HN 2.286 nan 8.290 nan 0.000 0.507 56 G N -1.434 107.386 108.800 0.033 0.000 2.598 56 G HA2 0.051 4.009 3.960 -0.004 0.000 0.215 56 G HA3 0.051 4.009 3.960 -0.004 0.000 0.215 56 G C 1.360 176.292 174.900 0.053 0.000 1.131 56 G CA 1.606 46.730 45.100 0.039 0.000 0.785 56 G HN 0.760 nan 8.290 nan 0.000 0.539 57 c N 0.941 119.577 118.600 0.060 0.000 3.104 57 c HA 0.207 4.774 4.570 -0.004 0.000 0.284 57 c C 2.751 176.880 174.090 0.065 0.000 1.326 57 c CA 0.265 56.643 56.329 0.081 0.000 1.725 57 c CB -0.497 42.078 42.510 0.108 0.000 2.156 57 c HN 0.586 nan 8.230 nan 0.000 0.638 58 T N -1.021 113.554 114.554 0.034 0.000 2.977 58 T HA -0.133 4.214 4.350 -0.004 0.000 0.271 58 T C 1.529 176.234 174.700 0.009 0.000 1.105 58 T CA 0.965 63.070 62.100 0.009 0.000 1.116 58 T CB -0.384 68.477 68.868 -0.011 0.000 0.878 58 T HN 0.351 nan 8.240 nan 0.000 0.509 59 I N 1.531 122.114 120.570 0.022 0.000 2.567 59 I HA -0.041 4.126 4.170 -0.004 0.000 0.257 59 I C 2.133 178.254 176.117 0.008 0.000 1.184 59 I CA 0.407 61.716 61.300 0.015 0.000 1.451 59 I CB -0.348 37.669 38.000 0.029 0.000 1.089 59 I HN 0.124 nan 8.210 nan 0.000 0.441 60 V N -0.185 119.747 119.914 0.030 0.000 2.720 60 V HA -0.258 3.860 4.120 -0.004 0.000 0.256 60 V C 2.541 178.612 176.094 -0.038 0.000 1.082 60 V CA 1.810 64.117 62.300 0.011 0.000 1.101 60 V CB -0.981 30.897 31.823 0.092 0.000 0.693 60 V HN 0.445 nan 8.190 nan 0.000 0.479 61 S N 0.485 116.171 115.700 -0.024 0.000 2.419 61 S HA -0.189 4.279 4.470 -0.004 0.000 0.235 61 S C 1.889 176.453 174.600 -0.060 0.000 1.019 61 S CA 1.276 59.451 58.200 -0.041 0.000 0.982 61 S CB -0.402 62.774 63.200 -0.040 0.000 0.789 61 S HN 0.664 nan 8.310 nan 0.000 0.490 62 N N 1.241 119.905 118.700 -0.060 0.000 2.188 62 N HA -0.038 4.699 4.740 -0.004 0.000 0.184 62 N C 1.917 177.366 175.510 -0.101 0.000 1.018 62 N CA 1.224 54.233 53.050 -0.068 0.000 0.858 62 N CB -0.785 37.670 38.487 -0.054 0.000 0.989 62 N HN 0.479 nan 8.380 nan 0.000 0.426 63 G N 1.375 110.091 108.800 -0.140 0.000 2.402 63 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.216 63 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.216 63 G C 1.695 176.471 174.900 -0.208 0.000 1.162 63 G CA 0.200 45.169 45.100 -0.219 0.000 0.777 63 G HN 0.217 nan 8.290 nan 0.000 0.539 64 I N 0.182 120.651 120.570 -0.167 0.000 2.163 64 I HA -0.193 3.974 4.170 -0.004 0.000 0.243 64 I C 3.055 179.109 176.117 -0.105 0.000 1.085 64 I CA 1.157 62.379 61.300 -0.130 0.000 1.347 64 I CB -0.236 37.718 38.000 -0.077 0.000 1.044 64 I HN 0.089 nan 8.210 nan 0.000 0.408 65 R N 0.012 120.460 120.500 -0.087 0.000 2.096 65 R HA -0.149 4.189 4.340 -0.004 0.000 0.235 65 R C 2.565 178.817 176.300 -0.079 0.000 1.127 65 R CA 1.584 57.641 56.100 -0.072 0.000 0.968 65 R CB -0.427 29.837 30.300 -0.060 0.000 0.861 65 R HN 0.275 nan 8.270 nan 0.000 0.440 66 S N 0.144 115.788 115.700 -0.093 0.000 2.368 66 S HA -0.170 4.297 4.470 -0.004 0.000 0.225 66 S C 2.080 176.619 174.600 -0.101 0.000 1.030 66 S CA 1.326 59.470 58.200 -0.093 0.000 0.999 66 S CB -0.199 62.937 63.200 -0.106 0.000 0.844 66 S HN 0.466 nan 8.310 nan 0.000 0.459 67 c N 1.303 119.829 118.600 -0.124 0.000 2.453 67 c HA -0.021 4.546 4.570 -0.004 0.000 0.277 67 c C 2.804 176.830 174.090 -0.106 0.000 1.262 67 c CA 0.715 56.968 56.329 -0.126 0.000 1.718 67 c CB -1.525 40.891 42.510 -0.157 0.000 2.031 67 c HN 0.673 nan 8.230 nan 0.000 0.480 68 Q N 1.009 120.753 119.800 -0.094 0.000 2.124 68 Q HA -0.152 4.185 4.340 -0.004 0.000 0.202 68 Q C 2.067 178.028 176.000 -0.065 0.000 0.977 68 Q CA 1.767 57.524 55.803 -0.078 0.000 0.850 68 Q CB -0.378 28.323 28.738 -0.061 0.000 0.901 68 Q HN 0.875 nan 8.270 nan 0.000 0.429 69 I N -1.933 118.601 120.570 -0.060 0.000 2.756 69 I HA -0.185 3.983 4.170 -0.004 0.000 0.262 69 I C 1.258 177.343 176.117 -0.053 0.000 1.225 69 I CA 1.163 62.434 61.300 -0.049 0.000 1.472 69 I CB -0.193 37.780 38.000 -0.045 0.000 1.094 69 I HN 0.064 nan 8.210 nan 0.000 0.454 70 Q N 1.606 121.366 119.800 -0.066 0.000 2.280 70 Q HA 0.252 4.590 4.340 -0.004 0.000 0.202 70 Q C 1.353 177.306 176.000 -0.079 0.000 0.903 70 Q CA 0.446 56.207 55.803 -0.069 0.000 0.948 70 Q CB 0.687 29.379 28.738 -0.076 0.000 1.058 70 Q HN 0.775 nan 8.270 nan 0.000 0.493 71 G N 1.218 109.971 108.800 -0.079 0.000 2.162 71 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.260 71 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.260 71 G C 0.112 174.926 174.900 -0.144 0.000 0.976 71 G CA -0.103 44.942 45.100 -0.091 0.000 0.655 71 G HN 0.366 nan 8.290 nan 0.000 0.533 72 I N 0.947 121.426 120.570 -0.152 0.000 2.342 72 I HA 0.269 4.436 4.170 -0.004 0.000 0.291 72 I C 0.693 176.698 176.117 -0.186 0.000 1.010 72 I CA -0.496 60.681 61.300 -0.205 0.000 1.308 72 I CB 1.099 39.001 38.000 -0.163 0.000 1.400 72 I HN -0.057 nan 8.210 nan 0.000 0.488 73 K N 5.472 125.733 120.400 -0.231 0.000 2.276 73 K HA 0.449 4.766 4.320 -0.004 0.000 0.283 73 K C -0.921 175.642 176.600 -0.062 0.000 1.044 73 K CA -0.443 55.764 56.287 -0.133 0.000 0.944 73 K CB 1.489 33.932 32.500 -0.095 0.000 1.012 73 K HN 0.323 nan 8.250 nan 0.000 0.472 74 V N 4.818 124.705 119.914 -0.045 0.000 2.409 74 V HA 0.343 4.460 4.120 -0.004 0.000 0.291 74 V C -0.503 175.604 176.094 0.021 0.000 1.020 74 V CA -0.861 61.416 62.300 -0.038 0.000 0.848 74 V CB 1.335 33.115 31.823 -0.071 0.000 0.990 74 V HN 0.703 nan 8.190 nan 0.000 0.430 75 M N 4.673 124.294 119.600 0.035 0.000 2.598 75 M HA 0.598 5.075 4.480 -0.004 0.000 0.317 75 M C -0.840 175.474 176.300 0.023 0.000 1.179 75 M CA -0.648 54.700 55.300 0.080 0.000 0.936 75 M CB 1.788 34.497 32.600 0.182 0.000 1.713 75 M HN 0.556 nan 8.290 nan 0.000 0.460 76 L N 1.119 122.336 121.223 -0.010 0.000 2.265 76 L HA 0.585 4.923 4.340 -0.004 0.000 0.288 76 L C -0.338 176.516 176.870 -0.026 0.000 1.058 76 L CA 0.294 55.069 54.840 -0.108 0.000 0.809 76 L CB 1.053 42.875 42.059 -0.395 0.000 1.179 76 L HN 0.708 nan 8.230 nan 0.000 0.429 77 S N 5.770 121.506 115.700 0.059 0.000 2.452 77 S HA 0.566 5.033 4.470 -0.004 0.000 0.284 77 S C -0.385 174.359 174.600 0.239 0.000 1.171 77 S CA -0.687 57.653 58.200 0.232 0.000 1.064 77 S CB 0.006 63.465 63.200 0.432 0.000 0.967 77 S HN 0.602 nan 8.310 nan 0.000 0.484 78 L N 5.413 126.680 121.223 0.073 0.000 2.312 78 L HA 0.657 4.994 4.340 -0.004 0.000 0.281 78 L C 1.289 178.009 176.870 -0.250 0.000 1.070 78 L CA 0.015 54.843 54.840 -0.019 0.000 0.805 78 L CB 0.676 42.622 42.059 -0.188 0.000 1.174 78 L HN 1.022 nan 8.230 nan 0.000 0.434 79 G N 2.127 110.594 108.800 -0.555 0.000 2.754 79 G HA2 0.238 4.195 3.960 -0.004 0.000 0.241 79 G HA3 0.238 4.195 3.960 -0.004 0.000 0.241 79 G C 0.143 174.251 174.900 -1.320 0.000 1.281 79 G CA -0.199 43.918 45.100 -1.639 0.000 0.971 79 G HN 1.567 nan 8.290 nan 0.000 0.569 80 G N -2.100 105.911 108.800 -1.316 0.000 2.566 80 G HA2 0.437 4.395 3.960 -0.004 0.000 0.599 80 G HA3 0.437 4.395 3.960 -0.004 0.000 0.599 80 G C 1.248 175.773 174.900 -0.625 0.000 1.292 80 G CA 0.925 45.066 45.100 -1.599 0.000 0.922 80 G HN 2.289 nan 8.290 nan 0.000 0.514 81 G N -0.926 107.610 108.800 -0.441 0.000 2.534 81 G HA2 0.364 4.321 3.960 -0.004 0.000 0.217 81 G HA3 0.364 4.321 3.960 -0.004 0.000 0.217 81 G C 0.743 175.681 174.900 0.063 0.000 1.128 81 G CA 1.264 46.283 45.100 -0.136 0.000 0.784 81 G HN 0.914 nan 8.290 nan 0.000 0.542 82 I N -0.283 120.319 120.570 0.054 0.000 2.499 82 I HA 0.652 4.819 4.170 -0.004 0.000 0.288 82 I C 0.132 176.348 176.117 0.166 0.000 1.048 82 I CA -0.593 60.766 61.300 0.098 0.000 1.062 82 I CB 2.270 40.302 38.000 0.053 0.000 1.238 82 I HN 0.146 nan 8.210 nan 0.000 0.426 83 G N 2.649 111.549 108.800 0.167 0.000 2.350 83 G HA2 0.155 4.113 3.960 -0.004 0.000 0.305 83 G HA3 0.155 4.113 3.960 -0.004 0.000 0.305 83 G C -0.335 174.557 174.900 -0.014 0.000 1.479 83 G CA -0.147 45.049 45.100 0.160 0.000 0.949 83 G HN 0.629 nan 8.290 nan 0.000 0.651 84 S N -0.751 114.912 115.700 -0.063 0.000 2.582 84 S HA 0.340 4.807 4.470 -0.004 0.000 0.234 84 S C 0.690 175.132 174.600 -0.262 0.000 0.961 84 S CA 0.010 58.112 58.200 -0.163 0.000 0.953 84 S CB -0.721 62.429 63.200 -0.084 0.000 0.800 84 S HN 1.540 nan 8.310 nan 0.000 0.471 85 Y N 0.662 120.791 120.300 -0.285 0.000 2.683 85 Y HA 0.567 5.115 4.550 -0.004 0.000 0.340 85 Y C 0.475 176.162 175.900 -0.354 0.000 1.245 85 Y CA 0.125 57.813 58.100 -0.686 0.000 1.485 85 Y CB -0.131 37.705 38.460 -1.039 0.000 1.328 85 Y HN 0.163 nan 8.280 nan 0.000 0.603 86 T N 3.086 117.528 114.554 -0.186 0.000 2.663 86 T HA 0.535 4.882 4.350 -0.004 0.000 0.305 86 T C -2.196 172.554 174.700 0.084 0.000 1.660 86 T CA -1.005 61.159 62.100 0.107 0.000 0.976 86 T CB 0.512 69.393 68.868 0.021 0.000 1.705 86 T HN 0.776 nan 8.240 nan 0.000 0.494 87 L N 2.138 123.352 121.223 -0.015 0.000 2.446 87 L HA 0.644 4.981 4.340 -0.004 0.000 0.268 87 L C 1.014 177.898 176.870 0.024 0.000 0.975 87 L CA -0.888 53.904 54.840 -0.079 0.000 0.848 87 L CB 1.775 43.624 42.059 -0.349 0.000 1.225 87 L HN 0.880 nan 8.230 nan 0.000 0.410 88 A N 2.103 124.908 122.820 -0.026 0.000 2.072 88 A HA 0.248 4.565 4.320 -0.004 0.000 0.216 88 A C 0.857 178.336 177.584 -0.174 0.000 1.156 88 A CA 1.173 53.197 52.037 -0.021 0.000 0.701 88 A CB 0.026 19.009 19.000 -0.029 0.000 0.816 88 A HN 0.745 nan 8.150 nan 0.000 0.458 89 S N -3.168 112.211 115.700 -0.536 0.000 2.683 89 S HA 0.273 4.740 4.470 -0.004 0.000 0.269 89 S C 0.309 174.203 174.600 -1.178 0.000 1.165 89 S CA 0.150 57.675 58.200 -1.125 0.000 0.840 89 S CB 0.685 63.608 63.200 -0.461 0.000 1.169 89 S HN 0.165 nan 8.310 nan 0.000 0.490 90 Q N -0.012 119.264 119.800 -0.873 0.000 2.172 90 Q HA 0.048 4.386 4.340 -0.004 0.000 0.200 90 Q C 2.070 178.033 176.000 -0.063 0.000 0.964 90 Q CA 1.451 57.097 55.803 -0.263 0.000 0.855 90 Q CB -0.581 28.148 28.738 -0.016 0.000 0.918 90 Q HN 0.847 nan 8.270 nan 0.000 0.444 91 A N 0.848 123.591 122.820 -0.129 0.000 1.933 91 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 91 A C 1.778 179.324 177.584 -0.064 0.000 1.175 91 A CA 1.722 53.714 52.037 -0.075 0.000 0.628 91 A CB -0.591 18.361 19.000 -0.080 0.000 0.814 91 A HN 0.476 nan 8.150 nan 0.000 0.444 92 D N -0.014 120.325 120.400 -0.102 0.000 2.117 92 D HA -0.035 4.603 4.640 -0.004 0.000 0.198 92 D C 2.128 178.439 176.300 0.017 0.000 0.982 92 D CA 1.424 55.394 54.000 -0.049 0.000 0.828 92 D CB -0.237 40.511 40.800 -0.086 0.000 0.967 92 D HN 0.326 nan 8.370 nan 0.000 0.464 93 A N 0.693 123.535 122.820 0.037 0.000 1.933 93 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 93 A C 2.149 179.888 177.584 0.258 0.000 1.175 93 A CA 1.788 53.934 52.037 0.182 0.000 0.628 93 A CB -0.528 18.630 19.000 0.264 0.000 0.814 93 A HN 0.247 nan 8.150 nan 0.000 0.444 94 K N -0.071 120.387 120.400 0.097 0.000 2.025 94 K HA -0.147 4.170 4.320 -0.004 0.000 0.207 94 K C 1.795 178.364 176.600 -0.051 0.000 1.049 94 K CA 1.593 57.732 56.287 -0.247 0.000 0.933 94 K CB -0.343 31.889 32.500 -0.447 0.000 0.714 94 K HN 0.672 nan 8.250 nan 0.000 0.438 95 N N 0.029 118.732 118.700 0.004 0.000 2.120 95 N HA -0.157 4.580 4.740 -0.004 0.000 0.188 95 N C 1.793 177.386 175.510 0.138 0.000 1.024 95 N CA 1.281 54.367 53.050 0.061 0.000 0.852 95 N CB 0.001 38.514 38.487 0.043 0.000 1.003 95 N HN -0.027 nan 8.380 nan 0.000 0.424 96 V N 1.483 121.476 119.914 0.132 0.000 2.358 96 V HA -0.200 3.917 4.120 -0.004 0.000 0.246 96 V C 2.402 178.626 176.094 0.217 0.000 1.047 96 V CA 1.838 64.228 62.300 0.151 0.000 1.035 96 V CB -0.825 31.035 31.823 0.061 0.000 0.658 96 V HN 0.336 nan 8.190 nan 0.000 0.452 97 A N 0.005 122.958 122.820 0.221 0.000 1.902 97 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 97 A C 2.008 179.772 177.584 0.301 0.000 1.181 97 A CA 1.961 54.170 52.037 0.287 0.000 0.623 97 A CB -0.588 18.635 19.000 0.371 0.000 0.818 97 A HN 0.543 nan 8.150 nan 0.000 0.443 98 D N -1.595 118.968 120.400 0.273 0.000 2.144 98 D HA -0.153 4.484 4.640 -0.004 0.000 0.200 98 D C 1.685 178.120 176.300 0.224 0.000 0.978 98 D CA 1.626 55.788 54.000 0.270 0.000 0.833 98 D CB -0.489 40.434 40.800 0.205 0.000 0.961 98 D HN 0.643 nan 8.370 nan 0.000 0.470 99 Y N 1.767 122.141 120.300 0.123 0.000 2.114 99 Y HA -0.174 4.374 4.550 -0.004 0.000 0.284 99 Y C 2.224 178.199 175.900 0.125 0.000 1.143 99 Y CA 1.356 59.517 58.100 0.103 0.000 1.135 99 Y CB -0.547 37.971 38.460 0.097 0.000 0.980 99 Y HN -0.123 nan 8.280 nan 0.000 0.499 100 L N -0.539 120.740 121.223 0.094 0.000 2.042 100 L HA -0.275 4.062 4.340 -0.004 0.000 0.210 100 L C 2.635 179.514 176.870 0.015 0.000 1.076 100 L CA 1.706 56.600 54.840 0.090 0.000 0.749 100 L CB -0.904 41.253 42.059 0.164 0.000 0.893 100 L HN 0.588 nan 8.230 nan 0.000 0.432 101 W N 1.540 122.702 121.300 -0.230 0.000 2.355 101 W HA -0.215 4.443 4.660 -0.004 0.000 0.309 101 W C 2.117 178.454 176.519 -0.304 0.000 1.206 101 W CA 1.557 58.657 57.345 -0.408 0.000 1.284 101 W CB -0.224 28.661 29.460 -0.957 0.000 1.145 101 W HN 0.257 nan 8.180 nan 0.000 0.502 102 N N 0.410 118.928 118.700 -0.303 0.000 2.331 102 N HA -0.133 4.604 4.740 -0.004 0.000 0.180 102 N C 1.135 176.371 175.510 -0.456 0.000 1.019 102 N CA 1.115 53.941 53.050 -0.373 0.000 0.881 102 N CB -0.615 37.782 38.487 -0.149 0.000 0.972 102 N HN 0.358 nan 8.380 nan 0.000 0.435 103 N N -0.890 117.467 118.700 -0.571 0.000 2.282 103 N HA 0.118 4.855 4.740 -0.004 0.000 0.185 103 N C 0.215 175.136 175.510 -0.980 0.000 1.099 103 N CA 0.325 52.897 53.050 -0.797 0.000 0.878 103 N CB 0.442 38.242 38.487 -1.145 0.000 0.993 103 N HN 0.160 nan 8.380 nan 0.000 0.481 104 F N -0.348 119.401 119.950 -0.335 0.000 2.883 104 F HA 0.350 4.874 4.527 -0.005 0.000 0.351 104 F C 1.038 176.693 175.800 -0.242 0.000 0.970 104 F CA -0.124 57.742 58.000 -0.223 0.000 1.130 104 F CB 0.574 39.489 39.000 -0.141 0.000 1.015 104 F HN -0.213 nan 8.300 nan 0.000 0.585 105 L N -1.252 119.835 121.223 -0.227 0.000 2.798 105 L HA 0.534 4.872 4.340 -0.004 0.000 0.230 105 L C 1.942 178.328 176.870 -0.806 0.000 1.868 105 L CA -0.093 54.516 54.840 -0.386 0.000 2.126 105 L CB -0.536 41.383 42.059 -0.233 0.000 2.569 105 L HN -0.076 nan 8.230 nan 0.000 0.592 106 G N -0.594 107.371 108.800 -1.392 0.000 2.776 106 G HA2 0.108 4.065 3.960 -0.004 0.000 0.209 106 G HA3 0.108 4.065 3.960 -0.004 0.000 0.209 106 G C 0.554 174.653 174.900 -1.334 0.000 1.145 106 G CA 0.452 44.798 45.100 -1.257 0.000 0.791 106 G HN 0.599 nan 8.290 nan 0.000 0.530 107 G N -0.353 107.302 108.800 -1.908 0.000 2.516 107 G HA2 0.488 4.446 3.960 -0.004 0.000 0.276 107 G HA3 0.488 4.446 3.960 -0.004 0.000 0.276 107 G C -0.363 174.255 174.900 -0.469 0.000 1.390 107 G CA -0.494 43.981 45.100 -1.042 0.000 1.050 107 G HN 0.094 nan 8.290 nan 0.000 0.519 108 K N -0.559 119.694 120.400 -0.245 0.000 2.378 108 K HA 0.695 5.012 4.320 -0.004 0.000 0.252 108 K C -0.947 175.564 176.600 -0.148 0.000 0.931 108 K CA -0.597 55.587 56.287 -0.171 0.000 0.794 108 K CB 1.701 34.150 32.500 -0.085 0.000 1.181 108 K HN 0.507 nan 8.250 nan 0.000 0.425 109 S N 0.125 115.732 115.700 -0.156 0.000 2.537 109 S HA 0.298 4.765 4.470 -0.004 0.000 0.271 109 S C -0.150 174.384 174.600 -0.110 0.000 1.148 109 S CA -0.485 57.636 58.200 -0.132 0.000 0.868 109 S CB 1.228 64.311 63.200 -0.194 0.000 1.115 109 S HN 0.392 nan 8.310 nan 0.000 0.461 110 S N 1.727 117.384 115.700 -0.072 0.000 2.593 110 S HA 0.129 4.596 4.470 -0.004 0.000 0.217 110 S C 0.581 175.147 174.600 -0.058 0.000 0.966 110 S CA 0.465 58.631 58.200 -0.057 0.000 0.914 110 S CB 0.078 63.258 63.200 -0.032 0.000 0.776 110 S HN 0.911 nan 8.310 nan 0.000 0.523 111 S N 0.974 116.629 115.700 -0.074 0.000 2.665 111 S HA 0.356 4.823 4.470 -0.004 0.000 0.235 111 S C -0.379 174.146 174.600 -0.125 0.000 1.084 111 S CA -0.808 57.352 58.200 -0.066 0.000 1.151 111 S CB 0.086 63.276 63.200 -0.017 0.000 1.151 111 S HN 0.162 nan 8.310 nan 0.000 0.461 112 R N 1.896 122.278 120.500 -0.196 0.000 2.404 112 R HA 0.199 4.537 4.340 -0.004 0.000 0.315 112 R C -1.834 174.308 176.300 -0.263 0.000 1.032 112 R CA -1.421 54.475 56.100 -0.340 0.000 0.992 112 R CB -0.071 30.024 30.300 -0.340 0.000 0.959 112 R HN 0.227 nan 8.270 nan 0.000 0.428 113 P HA -0.201 nan 4.420 nan 0.000 0.216 113 P C 0.430 177.730 177.300 -0.001 0.000 1.154 113 P CA 1.427 64.485 63.100 -0.069 0.000 0.865 113 P CB 0.234 31.980 31.700 0.078 0.000 0.789 114 L N -2.824 118.383 121.223 -0.028 0.000 2.818 114 L HA 0.408 4.745 4.340 -0.004 0.000 0.243 114 L C 1.045 177.907 176.870 -0.012 0.000 1.185 114 L CA -0.174 54.702 54.840 0.060 0.000 0.988 114 L CB -0.482 41.694 42.059 0.195 0.000 1.292 114 L HN 0.109 nan 8.230 nan 0.000 0.519 115 G N 1.399 110.153 108.800 -0.076 0.000 2.610 115 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.304 115 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.304 115 G C 0.111 174.942 174.900 -0.114 0.000 1.309 115 G CA -0.046 45.007 45.100 -0.078 0.000 0.906 115 G HN 0.318 nan 8.290 nan 0.000 0.521 116 D N 0.395 120.738 120.400 -0.095 0.000 2.347 116 D HA 0.369 5.006 4.640 -0.004 0.000 0.215 116 D C 1.440 177.679 176.300 -0.102 0.000 0.976 116 D CA 1.133 55.068 54.000 -0.108 0.000 0.884 116 D CB -0.472 40.276 40.800 -0.087 0.000 0.915 116 D HN 1.345 nan 8.370 nan 0.000 0.526 117 A N 0.563 123.336 122.820 -0.078 0.000 2.483 117 A HA 0.329 4.646 4.320 -0.004 0.000 0.238 117 A C 0.109 177.651 177.584 -0.069 0.000 1.070 117 A CA -0.335 51.664 52.037 -0.064 0.000 0.770 117 A CB 0.621 19.593 19.000 -0.046 0.000 1.008 117 A HN 0.084 nan 8.150 nan 0.000 0.497 118 V N 4.642 124.517 119.914 -0.064 0.000 2.328 118 V HA 0.171 4.288 4.120 -0.004 0.000 0.278 118 V C 0.174 176.259 176.094 -0.014 0.000 1.021 118 V CA -0.713 61.546 62.300 -0.068 0.000 0.838 118 V CB 0.822 32.589 31.823 -0.092 0.000 0.999 118 V HN 0.696 nan 8.190 nan 0.000 0.447 119 L N 3.563 124.800 121.223 0.024 0.000 2.483 119 L HA 0.162 4.499 4.340 -0.004 0.000 0.275 119 L C 1.557 178.472 176.870 0.076 0.000 1.220 119 L CA 0.561 55.434 54.840 0.055 0.000 0.833 119 L CB 0.330 42.444 42.059 0.091 0.000 1.102 119 L HN 0.661 nan 8.230 nan 0.000 0.490 120 D N 1.078 121.525 120.400 0.078 0.000 2.183 120 D HA 0.046 4.684 4.640 -0.004 0.000 0.203 120 D C 0.957 177.406 176.300 0.248 0.000 0.969 120 D CA 1.088 55.160 54.000 0.121 0.000 0.842 120 D CB 0.872 41.671 40.800 -0.000 0.000 0.957 120 D HN 0.740 nan 8.370 nan 0.000 0.484 121 G N -0.429 108.500 108.800 0.215 0.000 2.490 121 G HA2 0.425 4.382 3.960 -0.004 0.000 0.308 121 G HA3 0.425 4.382 3.960 -0.004 0.000 0.308 121 G C -1.778 173.241 174.900 0.199 0.000 1.286 121 G CA -0.602 44.656 45.100 0.264 0.000 0.825 121 G HN -0.075 nan 8.290 nan 0.000 0.479 122 I N 0.986 121.693 120.570 0.229 0.000 2.465 122 I HA 0.421 4.588 4.170 -0.004 0.000 0.291 122 I C -1.246 175.071 176.117 0.333 0.000 1.014 122 I CA -0.665 60.751 61.300 0.193 0.000 1.093 122 I CB 1.577 39.670 38.000 0.155 0.000 1.267 122 I HN 0.585 nan 8.210 nan 0.000 0.431 123 D N 4.939 125.512 120.400 0.287 0.000 2.217 123 D HA 0.448 5.085 4.640 -0.004 0.000 0.243 123 D C -1.207 175.329 176.300 0.393 0.000 1.054 123 D CA -0.176 54.092 54.000 0.446 0.000 0.838 123 D CB 0.907 41.964 40.800 0.429 0.000 1.162 123 D HN 0.080 nan 8.370 nan 0.000 0.472 124 F N 2.665 122.769 119.950 0.256 0.000 2.350 124 F HA 0.470 4.994 4.527 -0.005 0.000 0.365 124 F C 0.767 176.577 175.800 0.017 0.000 1.122 124 F CA -0.850 57.220 58.000 0.117 0.000 1.139 124 F CB 1.487 40.578 39.000 0.152 0.000 1.220 124 F HN 0.459 nan 8.300 nan 0.000 0.499 125 A N 5.095 127.927 122.820 0.021 0.000 3.154 125 A HA 0.445 4.762 4.320 -0.004 0.000 0.310 125 A C -0.187 177.152 177.584 -0.408 0.000 1.093 125 A CA -0.366 51.612 52.037 -0.099 0.000 1.006 125 A CB -0.685 18.334 19.000 0.031 0.000 1.084 125 A HN 0.421 nan 8.150 nan 0.000 0.549 126 I N 0.994 121.300 120.570 -0.439 0.000 2.363 126 I HA 0.244 4.412 4.170 -0.004 0.000 0.292 126 I C 1.166 176.944 176.117 -0.565 0.000 1.075 126 I CA 0.233 61.172 61.300 -0.602 0.000 1.333 126 I CB 0.287 37.739 38.000 -0.914 0.000 1.415 126 I HN 0.406 nan 8.210 nan 0.000 0.502 127 A N 6.950 129.395 122.820 -0.624 0.000 2.192 127 A HA 0.184 4.501 4.320 -0.004 0.000 0.208 127 A C 0.604 177.621 177.584 -0.945 0.000 1.220 127 A CA 0.339 51.983 52.037 -0.654 0.000 0.900 127 A CB 0.204 18.982 19.000 -0.371 0.000 0.937 127 A HN 0.827 nan 8.150 nan 0.000 0.487 128 H N -4.474 114.103 119.070 -0.821 0.000 2.933 128 H HA 0.555 5.109 4.556 -0.004 0.000 0.310 128 H C 0.528 175.666 175.328 -0.317 0.000 1.351 128 H CA -0.444 55.219 56.048 -0.642 0.000 1.137 128 H CB 0.504 30.074 29.762 -0.320 0.000 1.853 128 H HN 1.078 nan 8.280 nan 0.000 0.539 129 G N 0.513 109.439 108.800 0.210 0.000 2.603 129 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.245 129 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.245 129 G C -0.243 174.894 174.900 0.395 0.000 1.195 129 G CA 0.171 45.391 45.100 0.199 0.000 0.953 129 G HN 0.996 nan 8.290 nan 0.000 0.566 130 S N 0.731 116.683 115.700 0.419 0.000 2.545 130 S HA 0.519 4.986 4.470 -0.004 0.000 0.275 130 S C 1.627 176.617 174.600 0.649 0.000 1.299 130 S CA 1.098 59.541 58.200 0.405 0.000 1.048 130 S CB 0.967 64.331 63.200 0.273 0.000 0.938 130 S HN 1.820 nan 8.310 nan 0.000 0.496 131 T N 3.248 117.954 114.554 0.254 0.000 3.086 131 T HA 0.352 4.699 4.350 -0.004 0.000 0.250 131 T C 0.415 175.193 174.700 0.129 0.000 1.074 131 T CA -0.144 62.016 62.100 0.099 0.000 0.988 131 T CB -0.379 68.299 68.868 -0.316 0.000 0.988 131 T HN 0.460 nan 8.240 nan 0.000 0.530 132 L N 0.279 121.471 121.223 -0.052 0.000 2.334 132 L HA 0.475 4.812 4.340 -0.004 0.000 0.270 132 L C 0.112 176.650 176.870 -0.554 0.000 1.018 132 L CA -1.519 53.046 54.840 -0.458 0.000 0.811 132 L CB 0.884 42.367 42.059 -0.961 0.000 1.271 132 L HN 0.116 nan 8.230 nan 0.000 0.443 133 Y N -1.828 118.404 120.300 -0.113 0.000 4.929 133 Y HA -0.263 4.285 4.550 -0.005 0.000 0.253 133 Y C 1.078 176.908 175.900 -0.117 0.000 0.946 133 Y CA 0.757 58.769 58.100 -0.148 0.000 1.905 133 Y CB -2.545 35.793 38.460 -0.204 0.000 1.400 133 Y HN 0.582 nan 8.280 nan 0.000 0.531 134 W N 1.811 123.276 121.300 0.275 0.000 2.519 134 W HA -0.080 4.577 4.660 -0.004 0.000 0.266 134 W C 2.199 178.896 176.519 0.297 0.000 1.253 134 W CA 1.107 58.678 57.345 0.376 0.000 1.274 134 W CB -0.152 29.539 29.460 0.386 0.000 1.114 134 W HN 0.364 nan 8.180 nan 0.000 0.596 135 D N -0.352 120.240 120.400 0.321 0.000 2.183 135 D HA -0.171 4.466 4.640 -0.004 0.000 0.203 135 D C 1.209 177.556 176.300 0.078 0.000 0.969 135 D CA 1.238 55.343 54.000 0.174 0.000 0.842 135 D CB -0.829 40.022 40.800 0.086 0.000 0.957 135 D HN 0.149 nan 8.370 nan 0.000 0.484 136 D N 0.540 120.971 120.400 0.051 0.000 2.117 136 D HA -0.098 4.539 4.640 -0.004 0.000 0.198 136 D C 2.270 178.477 176.300 -0.155 0.000 0.982 136 D CA 0.395 54.289 54.000 -0.176 0.000 0.828 136 D CB -0.107 40.658 40.800 -0.058 0.000 0.967 136 D HN 0.152 nan 8.370 nan 0.000 0.464 137 L N 1.420 122.766 121.223 0.204 0.000 2.012 137 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 137 L C 2.232 179.342 176.870 0.399 0.000 1.073 137 L CA 1.869 56.944 54.840 0.392 0.000 0.748 137 L CB -0.838 41.543 42.059 0.536 0.000 0.891 137 L HN -0.056 nan 8.230 nan 0.000 0.431 138 A N -0.508 122.535 122.820 0.372 0.000 1.883 138 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 138 A C 2.455 180.048 177.584 0.015 0.000 1.186 138 A CA 1.907 54.025 52.037 0.136 0.000 0.624 138 A CB -0.590 18.365 19.000 -0.076 0.000 0.822 138 A HN 0.501 nan 8.150 nan 0.000 0.444 139 R N -1.863 118.604 120.500 -0.054 0.000 2.081 139 R HA -0.157 4.180 4.340 -0.004 0.000 0.235 139 R C 2.066 178.340 176.300 -0.042 0.000 1.131 139 R CA 1.819 57.846 56.100 -0.120 0.000 0.960 139 R CB -0.506 29.651 30.300 -0.238 0.000 0.856 139 R HN 0.655 nan 8.270 nan 0.000 0.436 140 Y N 0.860 121.191 120.300 0.052 0.000 2.181 140 Y HA -0.149 4.398 4.550 -0.005 0.000 0.288 140 Y C 2.226 178.173 175.900 0.078 0.000 1.146 140 Y CA 0.814 58.927 58.100 0.021 0.000 1.164 140 Y CB -0.653 37.851 38.460 0.073 0.000 0.982 140 Y HN 0.004 nan 8.280 nan 0.000 0.515 141 L N -1.340 120.089 121.223 0.343 0.000 2.046 141 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 141 L C 2.682 179.692 176.870 0.234 0.000 1.077 141 L CA 1.681 56.737 54.840 0.360 0.000 0.747 141 L CB -0.715 41.532 42.059 0.313 0.000 0.896 141 L HN 0.158 nan 8.230 nan 0.000 0.432 142 S N -0.312 115.442 115.700 0.091 0.000 2.382 142 S HA -0.179 4.288 4.470 -0.004 0.000 0.228 142 S C 2.102 176.693 174.600 -0.015 0.000 1.027 142 S CA 1.185 59.384 58.200 -0.002 0.000 0.991 142 S CB -0.096 63.055 63.200 -0.082 0.000 0.823 142 S HN 0.442 nan 8.310 nan 0.000 0.469 143 A N -0.217 122.576 122.820 -0.044 0.000 2.019 143 A HA -0.026 4.291 4.320 -0.004 0.000 0.219 143 A C 1.798 179.260 177.584 -0.204 0.000 1.164 143 A CA 1.329 53.286 52.037 -0.134 0.000 0.644 143 A CB -0.973 17.921 19.000 -0.176 0.000 0.805 143 A HN 0.671 nan 8.150 nan 0.000 0.449 144 Y N 0.816 121.003 120.300 -0.188 0.000 2.483 144 Y HA -0.134 4.414 4.550 -0.004 0.000 0.291 144 Y C 2.760 178.517 175.900 -0.239 0.000 1.143 144 Y CA 1.163 59.020 58.100 -0.406 0.000 1.289 144 Y CB -0.349 37.755 38.460 -0.593 0.000 0.983 144 Y HN 0.301 nan 8.280 nan 0.000 0.556 145 S N -0.325 115.403 115.700 0.047 0.000 2.419 145 S HA -0.175 4.293 4.470 -0.004 0.000 0.233 145 S C 1.742 176.356 174.600 0.023 0.000 1.016 145 S CA 0.992 59.227 58.200 0.058 0.000 0.974 145 S CB -0.203 63.001 63.200 0.006 0.000 0.786 145 S HN 0.467 nan 8.310 nan 0.000 0.492 146 K N 1.036 121.418 120.400 -0.030 0.000 2.515 146 K HA 0.004 4.321 4.320 -0.004 0.000 0.196 146 K C 1.626 178.220 176.600 -0.010 0.000 1.038 146 K CA 0.554 56.821 56.287 -0.033 0.000 0.967 146 K CB -0.057 32.402 32.500 -0.069 0.000 0.780 146 K HN 0.457 nan 8.250 nan 0.000 0.483 147 Q N -0.787 119.020 119.800 0.012 0.000 2.403 147 Q HA 0.036 4.373 4.340 -0.004 0.000 0.203 147 Q C 1.024 177.092 176.000 0.114 0.000 0.932 147 Q CA 0.500 56.341 55.803 0.064 0.000 0.945 147 Q CB 0.817 29.613 28.738 0.096 0.000 1.045 147 Q HN 0.536 nan 8.270 nan 0.000 0.511 148 G N 1.252 110.113 108.800 0.103 0.000 3.330 148 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.197 148 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.197 148 G C -0.081 174.889 174.900 0.116 0.000 1.284 148 G CA -0.576 44.585 45.100 0.102 0.000 0.921 148 G HN 0.128 nan 8.290 nan 0.000 0.466 149 K N 1.726 122.227 120.400 0.167 0.000 2.213 149 K HA 0.521 4.839 4.320 -0.004 0.000 0.270 149 K C 0.098 176.812 176.600 0.189 0.000 1.002 149 K CA -0.648 55.743 56.287 0.172 0.000 0.868 149 K CB 1.095 33.702 32.500 0.179 0.000 1.093 149 K HN 0.243 nan 8.250 nan 0.000 0.454 150 K N 3.107 123.596 120.400 0.149 0.000 2.448 150 K HA 0.051 4.368 4.320 -0.004 0.000 0.278 150 K C -0.869 175.831 176.600 0.168 0.000 1.009 150 K CA -0.263 56.073 56.287 0.082 0.000 0.995 150 K CB 0.674 33.134 32.500 -0.067 0.000 0.917 150 K HN 0.293 nan 8.250 nan 0.000 0.481 151 V N 6.477 126.468 119.914 0.127 0.000 2.304 151 V HA 0.120 4.237 4.120 -0.004 0.000 0.269 151 V C -0.632 175.527 176.094 0.108 0.000 1.036 151 V CA -0.680 61.744 62.300 0.206 0.000 0.840 151 V CB -0.259 31.711 31.823 0.245 0.000 1.036 151 V HN 0.617 nan 8.190 nan 0.000 0.466 152 Y N 4.859 125.216 120.300 0.095 0.000 2.480 152 Y HA 0.354 4.902 4.550 -0.004 0.000 0.338 152 Y C 0.398 176.317 175.900 0.031 0.000 1.220 152 Y CA -0.016 58.117 58.100 0.055 0.000 1.430 152 Y CB 0.551 39.097 38.460 0.143 0.000 1.311 152 Y HN 0.409 nan 8.280 nan 0.000 0.575 153 L N 3.429 124.660 121.223 0.012 0.000 2.349 153 L HA 0.544 4.881 4.340 -0.004 0.000 0.278 153 L C -0.290 176.578 176.870 -0.002 0.000 0.996 153 L CA -0.667 54.090 54.840 -0.138 0.000 0.825 153 L CB 1.796 43.419 42.059 -0.726 0.000 1.243 153 L HN 0.719 nan 8.230 nan 0.000 0.412 154 T N 0.048 114.763 114.554 0.268 0.000 2.916 154 T HA 0.926 5.273 4.350 -0.004 0.000 0.292 154 T C -0.659 174.279 174.700 0.397 0.000 1.055 154 T CA -0.798 61.434 62.100 0.221 0.000 1.009 154 T CB 2.566 71.513 68.868 0.132 0.000 1.118 154 T HN 0.675 nan 8.240 nan 0.000 0.497 155 A N 0.310 123.126 122.820 -0.007 0.000 2.515 155 A HA 0.879 5.196 4.320 -0.004 0.000 0.298 155 A C -0.300 177.254 177.584 -0.051 0.000 1.059 155 A CA -0.718 51.322 52.037 0.005 0.000 0.698 155 A CB 1.387 20.151 19.000 -0.393 0.000 1.289 155 A HN 1.712 nan 8.150 nan 0.000 0.404 156 A N 2.885 125.797 122.820 0.154 0.000 3.218 156 A HA 0.654 4.972 4.320 -0.004 0.000 0.321 156 A C -2.535 175.009 177.584 -0.067 0.000 1.012 156 A CA -1.321 50.841 52.037 0.209 0.000 0.948 156 A CB -0.224 19.031 19.000 0.425 0.000 1.050 156 A HN 0.539 nan 8.150 nan 0.000 0.492 157 P HA 0.119 nan 4.420 nan 0.000 0.274 157 P C -0.405 176.698 177.300 -0.330 0.000 1.231 157 P CA 0.071 63.034 63.100 -0.229 0.000 0.790 157 P CB 0.800 32.377 31.700 -0.206 0.000 0.951 158 Q N 0.228 119.887 119.800 -0.234 0.000 2.368 158 Q HA 0.089 4.426 4.340 -0.004 0.000 0.237 158 Q C 1.573 177.447 176.000 -0.209 0.000 0.987 158 Q CA -0.398 55.232 55.803 -0.289 0.000 0.896 158 Q CB 0.492 29.106 28.738 -0.206 0.000 1.241 158 Q HN 0.594 nan 8.270 nan 0.000 0.485 159 c N -1.418 117.015 118.600 -0.277 0.000 2.419 159 c HA 0.064 4.632 4.570 -0.004 0.000 0.283 159 c C -1.471 172.890 174.090 0.452 0.000 1.373 159 c CA -0.581 55.695 56.329 -0.088 0.000 1.781 159 c CB -1.767 40.637 42.510 -0.177 0.000 1.886 159 c HN 0.491 nan 8.230 nan 0.000 0.520 160 P HA 0.190 nan 4.420 nan 0.000 0.266 160 P C -0.598 176.887 177.300 0.307 0.000 1.215 160 P CA 0.711 63.968 63.100 0.262 0.000 0.763 160 P CB -0.003 31.776 31.700 0.132 0.000 0.806 161 F N 6.392 126.346 119.950 0.006 0.000 2.436 161 F HA 0.559 5.083 4.527 -0.005 0.000 0.340 161 F C -1.929 173.719 175.800 -0.255 0.000 1.113 161 F CA -2.580 55.209 58.000 -0.352 0.000 1.022 161 F CB 0.931 39.378 39.000 -0.922 0.000 1.128 161 F HN 0.256 nan 8.300 nan 0.000 0.466 162 P HA 0.144 nan 4.420 nan 0.000 0.277 162 P C -1.172 175.834 177.300 -0.489 0.000 1.240 162 P CA -0.432 61.862 63.100 -1.343 0.000 0.798 162 P CB 0.981 31.980 31.700 -1.169 0.000 0.979 163 D N 1.285 121.521 120.400 -0.274 0.000 2.425 163 D HA -0.029 4.608 4.640 -0.004 0.000 0.247 163 D C 1.174 177.430 176.300 -0.072 0.000 1.147 163 D CA -0.043 53.956 54.000 -0.000 0.000 0.879 163 D CB 0.941 41.834 40.800 0.154 0.000 1.179 163 D HN 0.359 nan 8.370 nan 0.000 0.456 164 R N 2.995 123.474 120.500 -0.034 0.000 2.152 164 R HA -0.194 4.143 4.340 -0.004 0.000 0.232 164 R C 0.862 176.992 176.300 -0.283 0.000 1.117 164 R CA 1.540 57.540 56.100 -0.167 0.000 0.981 164 R CB 0.077 30.263 30.300 -0.190 0.000 0.870 164 R HN 0.571 nan 8.270 nan 0.000 0.451 165 Y N -1.135 119.138 120.300 -0.045 0.000 2.500 165 Y HA 0.149 4.696 4.550 -0.004 0.000 0.284 165 Y C 1.565 177.441 175.900 -0.040 0.000 1.118 165 Y CA 0.339 58.423 58.100 -0.027 0.000 1.241 165 Y CB 0.405 38.790 38.460 -0.125 0.000 1.171 165 Y HN -0.069 nan 8.280 nan 0.000 0.540 166 L N -0.881 120.373 121.223 0.052 0.000 2.640 166 L HA 0.275 4.613 4.340 -0.004 0.000 0.230 166 L C 2.231 179.048 176.870 -0.089 0.000 1.123 166 L CA 0.368 55.183 54.840 -0.041 0.000 0.900 166 L CB -0.288 41.692 42.059 -0.132 0.000 1.146 166 L HN 0.253 nan 8.230 nan 0.000 0.484 167 G N 0.608 109.353 108.800 -0.092 0.000 2.491 167 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.218 167 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.218 167 G C 1.510 176.329 174.900 -0.134 0.000 1.180 167 G CA 1.657 46.651 45.100 -0.175 0.000 0.774 167 G HN 0.258 nan 8.290 nan 0.000 0.562 168 T N 1.532 116.041 114.554 -0.076 0.000 2.777 168 T HA 0.110 4.457 4.350 -0.004 0.000 0.266 168 T C 2.813 177.509 174.700 -0.008 0.000 1.040 168 T CA 1.395 63.470 62.100 -0.042 0.000 1.141 168 T CB -0.358 68.498 68.868 -0.020 0.000 0.868 168 T HN 0.390 nan 8.240 nan 0.000 0.444 169 A N 1.463 124.294 122.820 0.018 0.000 1.908 169 A HA 0.004 4.321 4.320 -0.004 0.000 0.218 169 A C 2.255 179.837 177.584 -0.003 0.000 1.181 169 A CA 1.218 53.292 52.037 0.062 0.000 0.627 169 A CB -0.861 18.173 19.000 0.056 0.000 0.818 169 A HN 0.486 nan 8.150 nan 0.000 0.445 170 L N -0.613 120.478 121.223 -0.221 0.000 2.201 170 L HA -0.142 4.196 4.340 -0.004 0.000 0.212 170 L C 1.994 178.843 176.870 -0.034 0.000 1.105 170 L CA 1.097 55.794 54.840 -0.237 0.000 0.775 170 L CB -0.578 41.346 42.059 -0.224 0.000 0.913 170 L HN 0.492 nan 8.230 nan 0.000 0.440 171 N N -0.690 117.993 118.700 -0.029 0.000 2.512 171 N HA -0.130 4.607 4.740 -0.004 0.000 0.183 171 N C 1.701 177.220 175.510 0.014 0.000 1.073 171 N CA 1.206 54.250 53.050 -0.009 0.000 0.911 171 N CB 0.135 38.603 38.487 -0.032 0.000 0.964 171 N HN 0.433 nan 8.380 nan 0.000 0.447 172 T N -2.781 111.798 114.554 0.042 0.000 2.995 172 T HA 0.066 4.413 4.350 -0.004 0.000 0.269 172 T C 1.651 176.373 174.700 0.037 0.000 1.091 172 T CA 0.878 63.001 62.100 0.037 0.000 1.128 172 T CB -0.103 68.795 68.868 0.049 0.000 0.891 172 T HN 0.240 nan 8.240 nan 0.000 0.492 173 G N 1.151 109.993 108.800 0.070 0.000 2.148 173 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.254 173 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.254 173 G C 0.600 175.522 174.900 0.036 0.000 0.981 173 G CA 0.427 45.559 45.100 0.053 0.000 0.670 173 G HN 0.582 nan 8.290 nan 0.000 0.528 174 L N -0.996 120.256 121.223 0.047 0.000 2.558 174 L HA 0.382 4.720 4.340 -0.004 0.000 0.225 174 L C 0.830 177.569 176.870 -0.220 0.000 1.128 174 L CA -0.180 54.598 54.840 -0.104 0.000 0.868 174 L CB -0.012 41.936 42.059 -0.186 0.000 1.006 174 L HN 0.166 nan 8.230 nan 0.000 0.454 175 F N 0.505 120.366 119.950 -0.148 0.000 2.410 175 F HA 0.088 4.612 4.527 -0.005 0.000 0.348 175 F C 1.462 177.136 175.800 -0.209 0.000 1.106 175 F CA -0.287 57.606 58.000 -0.179 0.000 1.163 175 F CB 0.640 39.526 39.000 -0.190 0.000 1.129 175 F HN -0.054 nan 8.300 nan 0.000 0.516 176 D N 1.773 122.061 120.400 -0.187 0.000 2.149 176 D HA -0.101 4.536 4.640 -0.004 0.000 0.206 176 D C -0.387 175.598 176.300 -0.525 0.000 0.967 176 D CA 1.563 55.297 54.000 -0.444 0.000 0.848 176 D CB 0.129 40.527 40.800 -0.669 0.000 0.998 176 D HN 0.289 nan 8.370 nan 0.000 0.474 177 Y N 0.062 120.305 120.300 -0.096 0.000 2.391 177 Y HA 0.430 4.978 4.550 -0.004 0.000 0.341 177 Y C -0.324 175.161 175.900 -0.691 0.000 0.965 177 Y CA -1.021 56.846 58.100 -0.390 0.000 1.067 177 Y CB 2.205 40.143 38.460 -0.871 0.000 1.199 177 Y HN -0.384 nan 8.280 nan 0.000 0.450 178 V N 2.899 122.628 119.914 -0.308 0.000 2.349 178 V HA 0.247 4.364 4.120 -0.004 0.000 0.284 178 V C -1.449 174.525 176.094 -0.200 0.000 1.014 178 V CA -1.146 60.923 62.300 -0.386 0.000 0.826 178 V CB 0.275 31.997 31.823 -0.168 0.000 1.009 178 V HN 0.739 nan 8.190 nan 0.000 0.431 179 W N 4.766 126.097 121.300 0.052 0.000 2.295 179 W HA 0.682 5.339 4.660 -0.005 0.000 0.333 179 W C -0.376 176.112 176.519 -0.052 0.000 0.990 179 W CA -1.294 56.108 57.345 0.096 0.000 1.453 179 W CB -0.090 29.405 29.460 0.058 0.000 1.263 179 W HN 0.251 nan 8.180 nan 0.000 0.380 180 V N 4.093 123.971 119.914 -0.060 0.000 2.585 180 V HA -0.031 4.086 4.120 -0.004 0.000 0.296 180 V C 0.696 176.504 176.094 -0.476 0.000 1.035 180 V CA -0.266 61.672 62.300 -0.603 0.000 1.084 180 V CB 0.450 31.514 31.823 -1.266 0.000 0.953 180 V HN 0.494 nan 8.190 nan 0.000 0.483 181 Q N 4.357 123.841 119.800 -0.528 0.000 2.389 181 Q HA 0.300 4.637 4.340 -0.004 0.000 0.244 181 Q C -0.824 174.843 176.000 -0.555 0.000 1.056 181 Q CA -0.054 55.469 55.803 -0.467 0.000 0.908 181 Q CB 0.369 28.646 28.738 -0.768 0.000 1.273 181 Q HN 0.694 nan 8.270 nan 0.000 0.471 182 F N 4.207 124.230 119.950 0.121 0.000 2.752 182 F HA 0.220 4.744 4.527 -0.005 0.000 0.332 182 F C -0.321 175.686 175.800 0.347 0.000 1.188 182 F CA -0.583 57.537 58.000 0.200 0.000 1.296 182 F CB -0.410 38.748 39.000 0.264 0.000 1.526 182 F HN 0.354 nan 8.300 nan 0.000 0.576 183 F N -2.986 117.056 119.950 0.154 0.000 2.713 183 F HA 0.448 4.972 4.527 -0.004 0.000 0.311 183 F C 0.166 175.994 175.800 0.046 0.000 1.141 183 F CA -2.053 56.017 58.000 0.116 0.000 0.939 183 F CB 0.611 39.675 39.000 0.106 0.000 1.325 183 F HN -0.127 nan 8.300 nan 0.000 0.453 184 N N 0.795 119.615 118.700 0.201 0.000 2.741 184 N HA -0.224 4.513 4.740 -0.004 0.000 0.250 184 N C -1.160 174.353 175.510 0.004 0.000 1.115 184 N CA 0.965 54.053 53.050 0.064 0.000 0.724 184 N CB -1.166 37.312 38.487 -0.015 0.000 1.090 184 N HN 0.758 nan 8.380 nan 0.000 0.558 185 N N -0.967 117.762 118.700 0.049 0.000 2.827 185 N HA 0.141 4.879 4.740 -0.004 0.000 0.240 185 N C -2.152 173.417 175.510 0.098 0.000 1.352 185 N CA -0.693 52.388 53.050 0.050 0.000 0.760 185 N CB 1.861 40.361 38.487 0.022 0.000 1.426 185 N HN -0.133 nan 8.380 nan 0.000 0.561 186 P HA -0.151 nan 4.420 nan 0.000 0.217 186 P C -1.105 176.251 177.300 0.092 0.000 1.158 186 P CA 1.517 64.666 63.100 0.082 0.000 0.887 186 P CB -0.444 31.290 31.700 0.056 0.000 0.792 187 P HA -0.090 nan 4.420 nan 0.000 0.222 187 P C 0.531 177.919 177.300 0.148 0.000 1.147 187 P CA 1.475 64.637 63.100 0.103 0.000 0.790 187 P CB -0.467 31.288 31.700 0.091 0.000 0.780 188 c N -2.280 116.437 118.600 0.195 0.000 3.365 188 c HA 0.434 5.001 4.570 -0.004 0.000 0.266 188 c C 0.841 175.156 174.090 0.374 0.000 1.631 188 c CA -0.741 55.765 56.329 0.295 0.000 1.789 188 c CB -1.324 41.405 42.510 0.365 0.000 3.088 188 c HN 0.246 nan 8.230 nan 0.000 0.547 189 Q N -0.127 119.843 119.800 0.282 0.000 2.385 189 Q HA 0.553 4.891 4.340 -0.004 0.000 0.262 189 Q C -1.050 175.099 176.000 0.249 0.000 1.050 189 Q CA -0.767 55.226 55.803 0.317 0.000 0.903 189 Q CB 1.110 30.025 28.738 0.296 0.000 1.325 189 Q HN 0.403 nan 8.270 nan 0.000 0.485 190 Y N 0.548 120.928 120.300 0.134 0.000 2.359 190 Y HA 0.349 4.896 4.550 -0.004 0.000 0.330 190 Y C -0.984 174.961 175.900 0.075 0.000 1.143 190 Y CA 0.272 58.416 58.100 0.074 0.000 1.318 190 Y CB 1.224 39.705 38.460 0.034 0.000 1.234 190 Y HN 0.629 nan 8.280 nan 0.000 0.522 191 S N 3.285 118.542 115.700 -0.738 0.000 2.542 191 S HA 0.246 4.713 4.470 -0.004 0.000 0.293 191 S C -0.891 173.142 174.600 -0.946 0.000 1.089 191 S CA -0.944 56.904 58.200 -0.588 0.000 0.961 191 S CB 1.526 64.578 63.200 -0.246 0.000 1.062 191 S HN 0.773 nan 8.310 nan 0.000 0.483 192 S N 1.678 117.065 115.700 -0.521 0.000 3.225 192 S HA 0.221 4.688 4.470 -0.004 0.000 0.378 192 S C 1.498 175.975 174.600 -0.205 0.000 1.190 192 S CA 1.223 59.252 58.200 -0.284 0.000 1.104 192 S CB -1.003 62.150 63.200 -0.078 0.000 0.795 192 S HN 1.646 nan 8.310 nan 0.000 0.517 193 G N 3.676 112.437 108.800 -0.066 0.000 2.189 193 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.267 193 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.267 193 G C -0.033 174.872 174.900 0.009 0.000 0.975 193 G CA 0.491 45.610 45.100 0.033 0.000 0.644 193 G HN 1.025 nan 8.290 nan 0.000 0.537 194 N N -0.001 118.634 118.700 -0.109 0.000 2.491 194 N HA 0.558 5.295 4.740 -0.004 0.000 0.274 194 N C 0.917 176.450 175.510 0.037 0.000 1.023 194 N CA -0.530 52.493 53.050 -0.045 0.000 0.902 194 N CB 0.806 39.243 38.487 -0.083 0.000 1.267 194 N HN 0.517 nan 8.380 nan 0.000 0.503 195 I N -0.213 120.439 120.570 0.137 0.000 4.018 195 I HA 0.340 4.507 4.170 -0.004 0.000 0.337 195 I C 0.537 176.712 176.117 0.098 0.000 1.327 195 I CA -0.316 61.092 61.300 0.180 0.000 1.100 195 I CB 0.070 38.149 38.000 0.132 0.000 1.025 195 I HN 0.217 nan 8.210 nan 0.000 0.396 196 N N 2.820 121.563 118.700 0.072 0.000 2.104 196 N HA -0.163 4.574 4.740 -0.004 0.000 0.190 196 N C 1.322 176.883 175.510 0.085 0.000 1.024 196 N CA 1.519 54.608 53.050 0.064 0.000 0.853 196 N CB -0.401 38.114 38.487 0.048 0.000 1.008 196 N HN 0.516 nan 8.380 nan 0.000 0.424 197 N N 1.358 120.114 118.700 0.092 0.000 2.188 197 N HA -0.079 4.658 4.740 -0.004 0.000 0.184 197 N C 1.911 177.525 175.510 0.174 0.000 1.018 197 N CA 0.368 53.492 53.050 0.125 0.000 0.858 197 N CB -0.166 38.391 38.487 0.116 0.000 0.989 197 N HN 0.327 nan 8.380 nan 0.000 0.426 198 I N 0.637 121.299 120.570 0.154 0.000 2.353 198 I HA -0.141 4.026 4.170 -0.004 0.000 0.248 198 I C 1.609 177.771 176.117 0.075 0.000 1.119 198 I CA 0.711 62.081 61.300 0.117 0.000 1.417 198 I CB 0.135 38.157 38.000 0.038 0.000 1.078 198 I HN -0.079 nan 8.210 nan 0.000 0.421 199 I N 1.071 121.686 120.570 0.075 0.000 2.252 199 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 199 I C 2.233 178.472 176.117 0.204 0.000 1.102 199 I CA 1.412 62.775 61.300 0.105 0.000 1.385 199 I CB -1.937 36.095 38.000 0.052 0.000 1.064 199 I HN 0.360 nan 8.210 nan 0.000 0.414 200 N N 0.554 119.352 118.700 0.163 0.000 2.120 200 N HA -0.192 4.546 4.740 -0.004 0.000 0.188 200 N C 2.077 177.707 175.510 0.200 0.000 1.024 200 N CA 1.776 54.916 53.050 0.150 0.000 0.852 200 N CB -0.026 38.530 38.487 0.116 0.000 1.003 200 N HN 0.164 nan 8.380 nan 0.000 0.424 201 S N -0.678 115.201 115.700 0.299 0.000 2.368 201 S HA -0.124 4.343 4.470 -0.004 0.000 0.224 201 S C 1.680 176.643 174.600 0.605 0.000 1.029 201 S CA 1.021 59.497 58.200 0.460 0.000 0.988 201 S CB -0.721 62.873 63.200 0.657 0.000 0.838 201 S HN 0.608 nan 8.310 nan 0.000 0.462 202 W N 2.559 124.059 121.300 0.334 0.000 2.338 202 W HA -0.169 4.488 4.660 -0.005 0.000 0.304 202 W C 1.424 178.081 176.519 0.229 0.000 1.212 202 W CA 1.574 59.095 57.345 0.293 0.000 1.264 202 W CB -0.774 28.697 29.460 0.018 0.000 1.142 202 W HN 0.379 nan 8.180 nan 0.000 0.512 203 N N 0.576 119.395 118.700 0.199 0.000 2.244 203 N HA -0.145 4.592 4.740 -0.004 0.000 0.183 203 N C 1.834 177.260 175.510 -0.140 0.000 1.016 203 N CA 1.339 54.398 53.050 0.014 0.000 0.866 203 N CB -0.676 37.858 38.487 0.078 0.000 0.980 203 N HN 0.320 nan 8.380 nan 0.000 0.430 204 R N -0.433 119.967 120.500 -0.167 0.000 2.075 204 R HA -0.082 4.255 4.340 -0.004 0.000 0.232 204 R C 1.916 177.740 176.300 -0.794 0.000 1.126 204 R CA 1.124 56.915 56.100 -0.515 0.000 0.963 204 R CB -0.244 29.698 30.300 -0.596 0.000 0.858 204 R HN 0.337 nan 8.270 nan 0.000 0.435 205 W N 0.248 121.279 121.300 -0.449 0.000 2.467 205 W HA -0.084 4.574 4.660 -0.004 0.000 0.275 205 W C 2.124 178.414 176.519 -0.382 0.000 1.239 205 W CA 1.368 58.490 57.345 -0.371 0.000 1.266 205 W CB -0.064 29.314 29.460 -0.136 0.000 1.112 205 W HN 0.131 nan 8.180 nan 0.000 0.576 206 T N -4.238 110.146 114.554 -0.284 0.000 3.086 206 T HA 0.050 4.397 4.350 -0.004 0.000 0.250 206 T C 1.052 175.638 174.700 -0.190 0.000 1.074 206 T CA 0.935 62.849 62.100 -0.310 0.000 0.988 206 T CB -0.377 68.172 68.868 -0.531 0.000 0.988 206 T HN 0.059 nan 8.240 nan 0.000 0.530 207 T N -1.011 113.417 114.554 -0.210 0.000 3.296 207 T HA 0.504 4.852 4.350 -0.004 0.000 0.285 207 T C 0.934 175.527 174.700 -0.178 0.000 1.014 207 T CA 0.098 62.104 62.100 -0.158 0.000 0.920 207 T CB 0.157 68.941 68.868 -0.140 0.000 1.143 207 T HN 0.411 nan 8.240 nan 0.000 0.522 208 S N 1.561 117.150 115.700 -0.186 0.000 4.163 208 S HA 0.439 4.906 4.470 -0.004 0.000 0.164 208 S C 0.558 175.144 174.600 -0.023 0.000 0.896 208 S CA -0.310 57.807 58.200 -0.138 0.000 1.125 208 S CB -0.678 62.342 63.200 -0.301 0.000 1.698 208 S HN 0.663 nan 8.310 nan 0.000 0.817 209 I N 1.912 122.506 120.570 0.041 0.000 2.892 209 I HA 0.348 4.515 4.170 -0.004 0.000 0.287 209 I C -0.852 175.289 176.117 0.041 0.000 1.205 209 I CA -0.237 61.107 61.300 0.074 0.000 1.409 209 I CB 0.076 38.161 38.000 0.142 0.000 1.367 209 I HN 0.257 nan 8.210 nan 0.000 0.597 210 N N 4.945 123.666 118.700 0.036 0.000 2.485 210 N HA 0.588 5.325 4.740 -0.004 0.000 0.243 210 N C -0.701 174.832 175.510 0.038 0.000 0.987 210 N CA -0.202 52.864 53.050 0.027 0.000 0.940 210 N CB 1.623 40.120 38.487 0.017 0.000 1.122 210 N HN 0.832 nan 8.380 nan 0.000 0.509 211 A N 0.664 123.506 122.820 0.036 0.000 2.527 211 A HA 0.765 5.082 4.320 -0.004 0.000 0.293 211 A C 1.132 178.730 177.584 0.023 0.000 1.117 211 A CA -0.413 51.647 52.037 0.037 0.000 0.723 211 A CB 0.817 19.847 19.000 0.049 0.000 1.313 211 A HN 0.463 nan 8.150 nan 0.000 0.411 212 G N -0.035 108.761 108.800 -0.007 0.000 2.453 212 G HA2 0.179 4.136 3.960 -0.004 0.000 0.215 212 G HA3 0.179 4.136 3.960 -0.004 0.000 0.215 212 G C 0.417 175.374 174.900 0.096 0.000 1.201 212 G CA 0.962 46.067 45.100 0.008 0.000 0.784 212 G HN 0.561 nan 8.290 nan 0.000 0.545 213 K N -0.571 119.933 120.400 0.174 0.000 2.527 213 K HA 0.522 4.839 4.320 -0.004 0.000 0.260 213 K C -1.401 175.322 176.600 0.204 0.000 0.937 213 K CA -0.543 55.849 56.287 0.175 0.000 0.826 213 K CB 2.465 35.103 32.500 0.230 0.000 1.359 213 K HN 0.112 nan 8.250 nan 0.000 0.434 214 I N 2.398 123.001 120.570 0.054 0.000 2.404 214 I HA 0.421 4.588 4.170 -0.004 0.000 0.293 214 I C -0.666 175.570 176.117 0.198 0.000 0.992 214 I CA -0.824 60.564 61.300 0.147 0.000 1.149 214 I CB 0.783 38.752 38.000 -0.051 0.000 1.315 214 I HN 0.292 nan 8.210 nan 0.000 0.446 215 F N 5.235 125.355 119.950 0.283 0.000 2.507 215 F HA 0.462 4.986 4.527 -0.005 0.000 0.327 215 F C -0.143 176.031 175.800 0.622 0.000 1.068 215 F CA -1.046 57.198 58.000 0.407 0.000 0.965 215 F CB 1.393 40.641 39.000 0.413 0.000 1.192 215 F HN 0.202 nan 8.300 nan 0.000 0.476 216 L N 2.301 123.970 121.223 0.744 0.000 2.282 216 L HA 0.591 4.928 4.340 -0.004 0.000 0.287 216 L C 0.219 177.473 176.870 0.641 0.000 1.075 216 L CA 0.061 55.317 54.840 0.694 0.000 0.839 216 L CB -0.108 42.105 42.059 0.256 0.000 1.219 216 L HN 0.655 nan 8.230 nan 0.000 0.434 217 G N 6.330 115.575 108.800 0.741 0.000 2.355 217 G HA2 0.546 4.504 3.960 -0.004 0.000 0.276 217 G HA3 0.546 4.504 3.960 -0.004 0.000 0.276 217 G C -0.835 174.469 174.900 0.673 0.000 1.198 217 G CA -0.385 45.084 45.100 0.616 0.000 0.876 217 G HN 0.573 nan 8.290 nan 0.000 0.478 218 L N 2.683 124.150 121.223 0.406 0.000 2.409 218 L HA 0.458 4.796 4.340 -0.004 0.000 0.255 218 L C -2.543 174.092 176.870 -0.391 0.000 1.027 218 L CA -2.402 52.498 54.840 0.101 0.000 0.834 218 L CB 3.139 45.256 42.059 0.096 0.000 1.426 218 L HN 0.277 nan 8.230 nan 0.000 0.411 219 P HA 0.179 nan 4.420 nan 0.000 0.280 219 P C -0.180 176.911 177.300 -0.350 0.000 1.244 219 P CA -0.291 62.474 63.100 -0.558 0.000 0.784 219 P CB 1.368 32.809 31.700 -0.431 0.000 0.913 220 A N 2.772 125.440 122.820 -0.253 0.000 2.168 220 A HA 0.380 4.697 4.320 -0.004 0.000 0.215 220 A C 0.881 178.339 177.584 -0.210 0.000 1.152 220 A CA 1.517 53.387 52.037 -0.278 0.000 0.716 220 A CB -0.582 18.408 19.000 -0.017 0.000 0.794 220 A HN 0.632 nan 8.150 nan 0.000 0.465 221 A N -2.405 120.283 122.820 -0.221 0.000 2.601 221 A HA 0.604 4.921 4.320 -0.004 0.000 0.291 221 A C -2.543 174.664 177.584 -0.629 0.000 1.075 221 A CA -0.752 51.018 52.037 -0.446 0.000 0.671 221 A CB -0.101 18.777 19.000 -0.203 0.000 1.277 221 A HN -0.101 nan 8.150 nan 0.000 0.417 222 P HA -0.124 nan 4.420 nan 0.000 0.218 222 P C 0.735 177.852 177.300 -0.305 0.000 1.148 222 P CA 1.682 64.470 63.100 -0.519 0.000 0.822 222 P CB 0.296 31.735 31.700 -0.436 0.000 0.784 223 E N -0.589 119.410 120.200 -0.335 0.000 2.274 223 E HA -0.012 4.336 4.350 -0.004 0.000 0.194 223 E C 2.004 178.225 176.600 -0.633 0.000 0.996 223 E CA 0.920 57.124 56.400 -0.328 0.000 0.840 223 E CB -1.091 28.523 29.700 -0.143 0.000 0.772 223 E HN 0.155 nan 8.360 nan 0.000 0.491 224 A N 0.139 122.449 122.820 -0.851 0.000 2.121 224 A HA 0.329 4.646 4.320 -0.004 0.000 0.218 224 A C 1.062 178.528 177.584 -0.196 0.000 1.154 224 A CA 1.165 52.742 52.037 -0.766 0.000 0.679 224 A CB -0.073 18.672 19.000 -0.426 0.000 0.795 224 A HN 0.214 nan 8.150 nan 0.000 0.458 225 A N -3.255 119.471 122.820 -0.156 0.000 2.602 225 A HA 0.573 4.890 4.320 -0.004 0.000 0.290 225 A C 1.023 178.616 177.584 0.015 0.000 1.114 225 A CA 0.101 52.138 52.037 -0.001 0.000 0.683 225 A CB -0.117 18.937 19.000 0.090 0.000 1.281 225 A HN 0.631 nan 8.150 nan 0.000 0.416 226 G N -0.120 108.715 108.800 0.058 0.000 2.408 226 G HA2 0.329 4.286 3.960 -0.004 0.000 0.217 226 G HA3 0.329 4.286 3.960 -0.004 0.000 0.217 226 G C 0.649 175.588 174.900 0.065 0.000 1.150 226 G CA 1.737 46.864 45.100 0.046 0.000 0.776 226 G HN 2.090 nan 8.290 nan 0.000 0.542 227 S N -4.224 111.543 115.700 0.111 0.000 2.615 227 S HA 0.523 4.990 4.470 -0.004 0.000 0.268 227 S C 0.257 174.982 174.600 0.209 0.000 1.146 227 S CA 0.303 58.584 58.200 0.134 0.000 0.818 227 S CB 1.272 64.534 63.200 0.105 0.000 1.111 227 S HN 1.708 nan 8.310 nan 0.000 0.465 228 G N -0.298 108.637 108.800 0.226 0.000 2.184 228 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.206 228 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.206 228 G C -0.210 174.865 174.900 0.291 0.000 0.995 228 G CA -0.047 45.228 45.100 0.291 0.000 0.651 228 G HN 1.553 nan 8.290 nan 0.000 0.511 229 Y N 1.399 121.772 120.300 0.122 0.000 2.597 229 Y HA 0.424 4.971 4.550 -0.005 0.000 0.336 229 Y C 0.251 176.247 175.900 0.159 0.000 1.216 229 Y CA 0.257 58.388 58.100 0.051 0.000 1.463 229 Y CB 0.943 39.403 38.460 -0.001 0.000 1.303 229 Y HN 0.251 nan 8.280 nan 0.000 0.576 230 V N 8.365 127.784 119.914 -0.826 0.000 2.443 230 V HA 0.325 4.442 4.120 -0.004 0.000 0.293 230 V C -2.332 173.235 176.094 -0.877 0.000 1.021 230 V CA -2.207 59.667 62.300 -0.711 0.000 0.848 230 V CB 1.481 32.999 31.823 -0.508 0.000 0.998 230 V HN 0.722 nan 8.190 nan 0.000 0.424 231 P HA 0.136 nan 4.420 nan 0.000 0.266 231 P C -2.020 175.189 177.300 -0.151 0.000 1.195 231 P CA -0.856 62.123 63.100 -0.202 0.000 0.768 231 P CB 0.332 32.017 31.700 -0.026 0.000 0.838 232 P HA -0.267 nan 4.420 nan 0.000 0.216 232 P C 1.170 178.355 177.300 -0.192 0.000 1.154 232 P CA 1.687 64.632 63.100 -0.259 0.000 0.865 232 P CB -0.254 31.279 31.700 -0.278 0.000 0.789 233 D N -0.746 119.580 120.400 -0.123 0.000 2.117 233 D HA -0.114 4.523 4.640 -0.004 0.000 0.197 233 D C 1.784 178.011 176.300 -0.122 0.000 0.987 233 D CA 1.267 55.205 54.000 -0.103 0.000 0.829 233 D CB -1.045 39.719 40.800 -0.059 0.000 0.961 233 D HN 0.060 nan 8.370 nan 0.000 0.460 234 V N 0.999 120.821 119.914 -0.154 0.000 2.358 234 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 234 V C 2.708 178.661 176.094 -0.234 0.000 1.047 234 V CA 1.307 63.487 62.300 -0.200 0.000 1.035 234 V CB -0.710 30.919 31.823 -0.322 0.000 0.658 234 V HN 0.142 nan 8.190 nan 0.000 0.452 235 L N 0.084 121.155 121.223 -0.253 0.000 2.012 235 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 235 L C 2.187 178.951 176.870 -0.177 0.000 1.073 235 L CA 2.011 56.721 54.840 -0.216 0.000 0.748 235 L CB -0.482 41.479 42.059 -0.162 0.000 0.891 235 L HN 0.220 nan 8.230 nan 0.000 0.431 236 I N -0.806 119.667 120.570 -0.162 0.000 2.202 236 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 236 I C 2.379 178.423 176.117 -0.122 0.000 1.091 236 I CA 1.521 62.739 61.300 -0.136 0.000 1.368 236 I CB -0.449 37.476 38.000 -0.126 0.000 1.058 236 I HN 0.480 nan 8.210 nan 0.000 0.410 237 S N 0.057 115.689 115.700 -0.113 0.000 2.486 237 S HA 0.105 4.572 4.470 -0.004 0.000 0.220 237 S C 1.953 176.498 174.600 -0.093 0.000 1.011 237 S CA -0.051 58.094 58.200 -0.092 0.000 0.921 237 S CB 0.051 63.208 63.200 -0.072 0.000 0.785 237 S HN 0.373 nan 8.310 nan 0.000 0.517 238 R N -0.027 120.406 120.500 -0.111 0.000 2.194 238 R HA 0.468 4.805 4.340 -0.004 0.000 0.194 238 R C 1.897 178.120 176.300 -0.129 0.000 0.985 238 R CA 0.552 56.592 56.100 -0.099 0.000 1.104 238 R CB -0.087 30.167 30.300 -0.076 0.000 1.092 238 R HN 0.367 nan 8.270 nan 0.000 0.555 239 I N 0.822 121.288 120.570 -0.173 0.000 2.512 239 I HA -0.116 4.052 4.170 -0.004 0.000 0.247 239 I C 2.180 178.132 176.117 -0.275 0.000 1.094 239 I CA 0.743 61.910 61.300 -0.222 0.000 1.427 239 I CB -0.127 37.726 38.000 -0.245 0.000 1.149 239 I HN 0.024 nan 8.210 nan 0.000 0.438 240 L N 1.096 122.170 121.223 -0.248 0.000 2.042 240 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 240 L C -0.386 176.309 176.870 -0.292 0.000 1.076 240 L CA 1.744 56.412 54.840 -0.285 0.000 0.749 240 L CB -1.852 40.084 42.059 -0.205 0.000 0.893 240 L HN 0.175 nan 8.230 nan 0.000 0.432 241 P HA -0.149 nan 4.420 nan 0.000 0.221 241 P C 1.229 178.425 177.300 -0.174 0.000 1.145 241 P CA 1.132 64.129 63.100 -0.171 0.000 0.795 241 P CB 0.104 31.731 31.700 -0.122 0.000 0.775 242 E N -0.538 119.540 120.200 -0.203 0.000 2.065 242 E HA 0.008 4.355 4.350 -0.004 0.000 0.191 242 E C 2.087 178.555 176.600 -0.220 0.000 0.960 242 E CA 0.704 57.001 56.400 -0.173 0.000 0.824 242 E CB -0.849 28.760 29.700 -0.152 0.000 0.793 242 E HN 0.319 nan 8.360 nan 0.000 0.459 243 I N -0.627 119.687 120.570 -0.427 0.000 2.454 243 I HA -0.127 4.040 4.170 -0.004 0.000 0.254 243 I C 1.751 177.635 176.117 -0.388 0.000 1.156 243 I CA 1.244 62.187 61.300 -0.596 0.000 1.433 243 I CB -0.260 36.863 38.000 -1.463 0.000 1.082 243 I HN -0.135 nan 8.210 nan 0.000 0.432 244 K N 1.499 121.534 120.400 -0.609 0.000 2.442 244 K HA -0.044 4.273 4.320 -0.004 0.000 0.198 244 K C 1.856 178.303 176.600 -0.254 0.000 1.042 244 K CA 0.813 56.637 56.287 -0.772 0.000 0.958 244 K CB -0.041 32.028 32.500 -0.718 0.000 0.766 244 K HN 0.459 nan 8.250 nan 0.000 0.474 245 K N 0.695 121.024 120.400 -0.118 0.000 2.155 245 K HA -0.021 4.296 4.320 -0.004 0.000 0.203 245 K C 1.040 177.687 176.600 0.078 0.000 1.052 245 K CA 0.258 56.538 56.287 -0.012 0.000 0.948 245 K CB 0.081 32.581 32.500 -0.001 0.000 0.728 245 K HN -0.075 nan 8.250 nan 0.000 0.448 246 S N 1.828 117.634 115.700 0.176 0.000 2.533 246 S HA 0.054 4.521 4.470 -0.004 0.000 0.282 246 S C -1.541 173.192 174.600 0.222 0.000 1.304 246 S CA -1.454 56.892 58.200 0.243 0.000 1.063 246 S CB 0.754 64.211 63.200 0.427 0.000 0.881 246 S HN 0.049 nan 8.310 nan 0.000 0.493 247 P HA 0.006 nan 4.420 nan 0.000 0.233 247 P C 0.306 177.688 177.300 0.137 0.000 1.167 247 P CA 0.787 63.965 63.100 0.129 0.000 0.770 247 P CB 0.131 31.882 31.700 0.085 0.000 0.837 248 K N -1.355 119.132 120.400 0.144 0.000 2.379 248 K HA 0.010 4.327 4.320 -0.004 0.000 0.194 248 K C 0.584 177.265 176.600 0.135 0.000 1.031 248 K CA -0.394 55.954 56.287 0.101 0.000 1.037 248 K CB -0.246 32.270 32.500 0.027 0.000 0.824 248 K HN 0.085 nan 8.250 nan 0.000 0.516 249 Y N 1.235 121.627 120.300 0.153 0.000 2.802 249 Y HA -0.060 4.487 4.550 -0.005 0.000 0.333 249 Y C 1.124 176.995 175.900 -0.048 0.000 1.244 249 Y CA 0.224 58.444 58.100 0.199 0.000 1.558 249 Y CB 0.645 39.238 38.460 0.221 0.000 1.233 249 Y HN 0.061 nan 8.280 nan 0.000 0.547 250 G N 2.871 111.083 108.800 -0.980 0.000 2.784 250 G HA2 0.468 4.425 3.960 -0.004 0.000 0.208 250 G HA3 0.468 4.425 3.960 -0.004 0.000 0.208 250 G C 0.454 174.405 174.900 -1.581 0.000 1.120 250 G CA 0.368 44.647 45.100 -1.367 0.000 0.774 250 G HN 1.329 nan 8.290 nan 0.000 0.528 251 G N -1.264 106.508 108.800 -1.714 0.000 2.247 251 G HA2 0.279 4.236 3.960 -0.004 0.000 0.229 251 G HA3 0.279 4.236 3.960 -0.004 0.000 0.229 251 G C -1.668 173.253 174.900 0.035 0.000 1.345 251 G CA -0.056 44.644 45.100 -0.668 0.000 1.100 251 G HN 0.677 nan 8.290 nan 0.000 0.473 252 V N 1.595 121.738 119.914 0.382 0.000 2.823 252 V HA 0.815 4.932 4.120 -0.004 0.000 0.312 252 V C 0.029 176.378 176.094 0.425 0.000 1.072 252 V CA -0.710 61.844 62.300 0.424 0.000 0.937 252 V CB 1.844 33.859 31.823 0.320 0.000 1.013 252 V HN 0.928 nan 8.190 nan 0.000 0.430 253 M N 5.317 125.150 119.600 0.388 0.000 2.456 253 M HA 0.665 5.143 4.480 -0.004 0.000 0.324 253 M C -2.031 174.419 176.300 0.249 0.000 1.124 253 M CA -0.494 54.935 55.300 0.215 0.000 0.959 253 M CB 1.570 34.289 32.600 0.199 0.000 1.692 253 M HN 0.571 nan 8.290 nan 0.000 0.444 254 L N 4.141 125.475 121.223 0.185 0.000 2.386 254 L HA 0.557 4.894 4.340 -0.004 0.000 0.271 254 L C -1.391 175.602 176.870 0.205 0.000 0.993 254 L CA -0.633 54.311 54.840 0.172 0.000 0.819 254 L CB 2.568 44.724 42.059 0.162 0.000 1.294 254 L HN 0.729 nan 8.230 nan 0.000 0.414 255 W N 4.343 125.628 121.300 -0.025 0.000 2.362 255 W HA 0.582 5.239 4.660 -0.004 0.000 0.316 255 W C -0.755 175.775 176.519 0.019 0.000 1.024 255 W CA -0.319 57.024 57.345 -0.003 0.000 1.270 255 W CB 1.816 31.243 29.460 -0.056 0.000 1.273 255 W HN 0.700 nan 8.180 nan 0.000 0.424 256 S N 3.601 119.143 115.700 -0.263 0.000 2.880 256 S HA 0.338 4.805 4.470 -0.004 0.000 0.308 256 S C 0.737 175.213 174.600 -0.207 0.000 1.195 256 S CA -0.627 57.279 58.200 -0.490 0.000 0.866 256 S CB 2.177 64.615 63.200 -1.271 0.000 1.254 256 S HN 0.300 nan 8.310 nan 0.000 0.571 257 K N 0.426 120.696 120.400 -0.216 0.000 2.044 257 K HA -0.058 4.259 4.320 -0.004 0.000 0.210 257 K C 1.760 178.346 176.600 -0.023 0.000 1.049 257 K CA 2.100 58.346 56.287 -0.068 0.000 0.927 257 K CB -1.132 31.382 32.500 0.023 0.000 0.713 257 K HN 0.552 nan 8.250 nan 0.000 0.443 258 F N 0.133 119.932 119.950 -0.251 0.000 2.043 258 F HA -0.232 4.292 4.527 -0.005 0.000 0.297 258 F C 1.657 177.256 175.800 -0.335 0.000 1.121 258 F CA 1.842 59.637 58.000 -0.341 0.000 1.199 258 F CB -0.682 37.972 39.000 -0.577 0.000 0.968 258 F HN 0.112 nan 8.300 nan 0.000 0.478 259 Y N 0.011 120.213 120.300 -0.162 0.000 2.439 259 Y HA -0.112 4.436 4.550 -0.004 0.000 0.292 259 Y C 2.273 178.073 175.900 -0.165 0.000 1.130 259 Y CA 1.270 59.235 58.100 -0.226 0.000 1.254 259 Y CB -0.958 37.453 38.460 -0.082 0.000 1.000 259 Y HN 0.175 nan 8.280 nan 0.000 0.554 260 D N 0.045 120.459 120.400 0.023 0.000 2.117 260 D HA -0.158 4.479 4.640 -0.004 0.000 0.198 260 D C 1.530 177.859 176.300 0.048 0.000 0.982 260 D CA 1.497 55.555 54.000 0.096 0.000 0.828 260 D CB -0.063 40.837 40.800 0.166 0.000 0.967 260 D HN 0.203 nan 8.370 nan 0.000 0.464 261 D N 0.045 120.420 120.400 -0.041 0.000 2.117 261 D HA -0.146 4.492 4.640 -0.004 0.000 0.198 261 D C 1.889 178.119 176.300 -0.116 0.000 0.982 261 D CA 0.706 54.666 54.000 -0.067 0.000 0.828 261 D CB -0.195 40.548 40.800 -0.096 0.000 0.967 261 D HN 0.322 nan 8.370 nan 0.000 0.464 262 K N 0.537 120.797 120.400 -0.232 0.000 2.097 262 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 262 K C 1.527 178.079 176.600 -0.080 0.000 1.049 262 K CA 1.197 57.355 56.287 -0.216 0.000 0.933 262 K CB 0.097 32.382 32.500 -0.359 0.000 0.717 262 K HN -0.080 nan 8.250 nan 0.000 0.442 263 N N -0.779 117.910 118.700 -0.019 0.000 2.220 263 N HA 0.060 4.797 4.740 -0.004 0.000 0.195 263 N C -0.043 175.532 175.510 0.107 0.000 1.123 263 N CA 0.806 53.887 53.050 0.052 0.000 0.874 263 N CB 0.861 39.394 38.487 0.077 0.000 0.995 263 N HN 0.323 nan 8.380 nan 0.000 0.498 264 G N 0.640 109.489 108.800 0.081 0.000 2.323 264 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.292 264 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.292 264 G C 0.413 175.386 174.900 0.123 0.000 1.040 264 G CA 0.801 45.946 45.100 0.075 0.000 0.942 264 G HN 0.473 nan 8.290 nan 0.000 0.506 265 Y N 1.560 121.893 120.300 0.055 0.000 2.092 265 Y HA -0.128 4.419 4.550 -0.004 0.000 0.282 265 Y C 3.013 178.946 175.900 0.056 0.000 1.126 265 Y CA 2.737 60.883 58.100 0.077 0.000 1.111 265 Y CB -0.448 38.083 38.460 0.119 0.000 0.987 265 Y HN 0.603 nan 8.280 nan 0.000 0.489 266 S N -1.696 114.124 115.700 0.199 0.000 2.419 266 S HA -0.219 4.248 4.470 -0.004 0.000 0.233 266 S C 2.240 176.824 174.600 -0.028 0.000 1.016 266 S CA 1.295 59.549 58.200 0.089 0.000 0.974 266 S CB -1.006 62.279 63.200 0.142 0.000 0.786 266 S HN 0.422 nan 8.310 nan 0.000 0.492 267 S N 1.060 116.744 115.700 -0.026 0.000 2.419 267 S HA -0.033 4.434 4.470 -0.004 0.000 0.233 267 S C 1.848 176.405 174.600 -0.072 0.000 1.016 267 S CA 1.370 59.537 58.200 -0.054 0.000 0.974 267 S CB -0.602 62.577 63.200 -0.035 0.000 0.786 267 S HN 0.652 nan 8.310 nan 0.000 0.492 268 S N 0.799 116.438 115.700 -0.102 0.000 2.470 268 S HA 0.234 4.701 4.470 -0.004 0.000 0.222 268 S C 1.655 176.159 174.600 -0.160 0.000 1.024 268 S CA 0.636 58.757 58.200 -0.132 0.000 0.931 268 S CB -0.096 63.007 63.200 -0.160 0.000 0.791 268 S HN 0.814 nan 8.310 nan 0.000 0.513 269 I N -1.351 119.103 120.570 -0.193 0.000 4.035 269 I HA 0.274 4.441 4.170 -0.004 0.000 0.321 269 I C 1.838 177.912 176.117 -0.071 0.000 1.289 269 I CA -0.013 61.188 61.300 -0.164 0.000 1.236 269 I CB -0.156 37.701 38.000 -0.239 0.000 1.076 269 I HN 0.055 nan 8.210 nan 0.000 0.418 270 L N 2.572 123.763 121.223 -0.052 0.000 2.034 270 L HA -0.277 4.060 4.340 -0.004 0.000 0.217 270 L C 1.909 178.774 176.870 -0.009 0.000 1.077 270 L CA 2.172 57.000 54.840 -0.020 0.000 0.769 270 L CB -0.971 41.059 42.059 -0.049 0.000 0.890 270 L HN 0.300 nan 8.230 nan 0.000 0.435 271 D N -1.233 119.151 120.400 -0.027 0.000 2.219 271 D HA -0.094 4.543 4.640 -0.004 0.000 0.205 271 D C 2.141 178.434 176.300 -0.011 0.000 0.970 271 D CA 1.360 55.349 54.000 -0.019 0.000 0.851 271 D CB 0.025 40.807 40.800 -0.030 0.000 0.943 271 D HN 0.409 nan 8.370 nan 0.000 0.488 272 S N -0.031 115.656 115.700 -0.022 0.000 2.496 272 S HA 0.042 4.509 4.470 -0.004 0.000 0.224 272 S C 1.233 175.838 174.600 0.009 0.000 0.996 272 S CA -0.176 58.008 58.200 -0.027 0.000 0.927 272 S CB 0.643 63.807 63.200 -0.060 0.000 0.774 272 S HN 0.002 nan 8.310 nan 0.000 0.524 273 V N 0.000 119.949 119.914 0.058 0.000 2.409 273 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.398 62.300 0.163 0.000 1.235 273 V CB 0.000 31.925 31.823 0.171 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556