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 2af3_1_D DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDCEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ DK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.316 62.300 0.027 0.000 1.235 2 V CB 0.000 31.825 31.823 0.004 0.000 1.184 3 T N 3.018 117.604 114.554 0.054 0.000 2.916 3 T HA 0.245 4.595 4.350 -0.000 0.000 0.303 3 T C 0.718 175.439 174.700 0.035 0.000 1.025 3 T CA 0.603 62.759 62.100 0.095 0.000 1.142 3 T CB 0.510 69.434 68.868 0.094 0.000 0.947 3 T HN 0.946 nan 8.240 nan 0.000 0.544 4 F N 3.170 123.066 119.950 -0.090 0.000 2.154 4 F HA -0.129 4.397 4.527 -0.000 0.000 0.301 4 F C 1.730 177.330 175.800 -0.332 0.000 1.087 4 F CA 1.376 59.235 58.000 -0.235 0.000 1.274 4 F CB -0.217 38.594 39.000 -0.314 0.000 1.009 4 F HN 0.446 nan 8.300 nan 0.000 0.485 5 L N 0.588 121.494 121.223 -0.528 0.000 2.179 5 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 5 L C 2.176 178.854 176.870 -0.320 0.000 1.096 5 L CA 1.608 56.132 54.840 -0.526 0.000 0.779 5 L CB -0.795 41.112 42.059 -0.254 0.000 0.922 5 L HN 0.186 nan 8.230 nan 0.000 0.443 6 E N -0.763 119.322 120.200 -0.191 0.000 2.047 6 E HA -0.230 4.119 4.350 -0.000 0.000 0.191 6 E C 2.089 178.587 176.600 -0.171 0.000 0.987 6 E CA 1.158 57.479 56.400 -0.132 0.000 0.799 6 E CB 0.003 29.665 29.700 -0.063 0.000 0.752 6 E HN 0.357 nan 8.360 nan 0.000 0.449 7 K N 0.762 121.040 120.400 -0.203 0.000 2.001 7 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 7 K C 2.113 178.552 176.600 -0.268 0.000 1.050 7 K CA 1.437 57.599 56.287 -0.207 0.000 0.934 7 K CB -0.234 32.145 32.500 -0.201 0.000 0.718 7 K HN 0.077 nan 8.250 nan 0.000 0.443 8 I N 1.021 121.324 120.570 -0.444 0.000 2.118 8 I HA -0.365 3.804 4.170 -0.000 0.000 0.241 8 I C 2.295 178.250 176.117 -0.270 0.000 1.070 8 I CA 1.870 62.907 61.300 -0.437 0.000 1.327 8 I CB -0.428 37.150 38.000 -0.703 0.000 1.034 8 I HN 0.294 nan 8.210 nan 0.000 0.405 9 S N -0.151 115.405 115.700 -0.241 0.000 2.419 9 S HA -0.229 4.240 4.470 -0.000 0.000 0.235 9 S C 1.733 176.264 174.600 -0.116 0.000 1.019 9 S CA 1.297 59.405 58.200 -0.153 0.000 0.982 9 S CB -0.331 62.794 63.200 -0.124 0.000 0.789 9 S HN 0.395 nan 8.310 nan 0.000 0.490 10 E N 1.656 121.784 120.200 -0.121 0.000 2.046 10 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 10 E C 2.313 178.861 176.600 -0.086 0.000 0.982 10 E CA 0.911 57.256 56.400 -0.091 0.000 0.800 10 E CB -0.175 29.474 29.700 -0.085 0.000 0.756 10 E HN 0.486 nan 8.360 nan 0.000 0.449 11 R N -0.296 120.141 120.500 -0.106 0.000 2.105 11 R HA -0.095 4.244 4.340 -0.000 0.000 0.239 11 R C 2.181 178.432 176.300 -0.081 0.000 1.135 11 R CA 1.196 57.240 56.100 -0.093 0.000 0.967 11 R CB -0.316 29.916 30.300 -0.113 0.000 0.861 11 R HN 0.162 nan 8.270 nan 0.000 0.442 12 A N 0.934 123.697 122.820 -0.094 0.000 2.066 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 12 A C 1.746 179.295 177.584 -0.058 0.000 1.157 12 A CA 1.038 53.029 52.037 -0.077 0.000 0.670 12 A CB -0.091 18.855 19.000 -0.089 0.000 0.804 12 A HN 0.189 nan 8.150 nan 0.000 0.453 13 K N -0.280 120.086 120.400 -0.057 0.000 2.103 13 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 13 K C 1.881 178.459 176.600 -0.037 0.000 1.052 13 K CA 1.325 57.586 56.287 -0.044 0.000 0.945 13 K CB -0.087 32.387 32.500 -0.043 0.000 0.722 13 K HN 0.254 nan 8.250 nan 0.000 0.443 14 K N 0.954 121.331 120.400 -0.039 0.000 2.074 14 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 14 K C 0.783 177.367 176.600 -0.027 0.000 1.048 14 K CA 0.973 57.240 56.287 -0.032 0.000 0.926 14 K CB -0.299 32.179 32.500 -0.035 0.000 0.713 14 K HN 0.023 nan 8.250 nan 0.000 0.444 15 L N 0.929 122.134 121.223 -0.030 0.000 2.479 15 L HA 0.102 4.441 4.340 -0.000 0.000 0.248 15 L C 0.100 176.958 176.870 -0.020 0.000 1.205 15 L CA -0.368 54.458 54.840 -0.024 0.000 0.817 15 L CB 0.274 42.317 42.059 -0.027 0.000 1.162 15 L HN 0.134 nan 8.230 nan 0.000 0.486 16 N N 1.387 120.078 118.700 -0.015 0.000 2.540 16 N HA 0.382 5.121 4.740 -0.000 0.000 0.275 16 N C -1.328 174.176 175.510 -0.009 0.000 1.053 16 N CA -0.548 52.495 53.050 -0.011 0.000 0.876 16 N CB 1.981 40.464 38.487 -0.008 0.000 1.284 16 N HN 0.445 nan 8.380 nan 0.000 0.518 17 K N 1.012 121.406 120.400 -0.010 0.000 2.527 17 K HA 0.468 4.788 4.320 -0.000 0.000 0.260 17 K C -0.886 175.710 176.600 -0.008 0.000 0.937 17 K CA -0.549 55.733 56.287 -0.009 0.000 0.826 17 K CB 2.540 35.033 32.500 -0.012 0.000 1.359 17 K HN 0.248 nan 8.250 nan 0.000 0.434 18 T N 2.035 116.587 114.554 -0.005 0.000 2.779 18 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 18 T C 0.117 174.814 174.700 -0.005 0.000 0.987 18 T CA -0.491 61.607 62.100 -0.004 0.000 0.966 18 T CB 0.718 69.586 68.868 -0.000 0.000 0.933 18 T HN 0.328 nan 8.240 nan 0.000 0.442 19 I N 2.801 123.366 120.570 -0.007 0.000 2.355 19 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 19 I C 0.272 176.386 176.117 -0.005 0.000 0.999 19 I CA -0.799 60.496 61.300 -0.008 0.000 1.163 19 I CB 1.247 39.240 38.000 -0.012 0.000 1.316 19 I HN 0.708 nan 8.210 nan 0.000 0.454 20 A N 8.394 131.215 122.820 0.001 0.000 2.506 20 A HA 0.524 4.843 4.320 -0.000 0.000 0.320 20 A C -0.257 177.335 177.584 0.013 0.000 1.424 20 A CA -0.368 51.675 52.037 0.011 0.000 1.044 20 A CB -0.248 18.768 19.000 0.026 0.000 1.140 20 A HN 0.676 nan 8.150 nan 0.000 0.538 21 L N 5.266 126.493 121.223 0.007 0.000 2.283 21 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 21 L C -1.279 175.602 176.870 0.019 0.000 1.073 21 L CA -1.501 53.344 54.840 0.007 0.000 0.822 21 L CB 1.492 43.549 42.059 -0.004 0.000 1.186 21 L HN 0.542 nan 8.230 nan 0.000 0.436 22 P HA -0.067 nan 4.420 nan 0.000 0.226 22 P C 0.295 177.642 177.300 0.079 0.000 1.161 22 P CA 0.594 63.754 63.100 0.100 0.000 0.804 22 P CB 0.339 32.112 31.700 0.122 0.000 0.829 23 E N 0.727 120.966 120.200 0.066 0.000 2.323 23 E HA 0.039 4.388 4.350 -0.000 0.000 0.313 23 E C 0.419 176.972 176.600 -0.078 0.000 1.236 23 E CA 0.089 56.515 56.400 0.043 0.000 1.333 23 E CB -0.652 29.095 29.700 0.078 0.000 1.138 23 E HN 0.279 nan 8.360 nan 0.000 0.492 24 T N -2.184 112.244 114.554 -0.210 0.000 3.235 24 T HA 0.115 4.465 4.350 -0.000 0.000 0.251 24 T C 0.913 175.467 174.700 -0.243 0.000 1.060 24 T CA -0.189 61.780 62.100 -0.219 0.000 0.949 24 T CB 0.154 68.879 68.868 -0.239 0.000 1.020 24 T HN 0.215 nan 8.240 nan 0.000 0.564 25 E N 0.476 120.539 120.200 -0.229 0.000 2.490 25 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 25 E C -0.139 176.406 176.600 -0.092 0.000 0.971 25 E CA -0.202 56.102 56.400 -0.160 0.000 0.988 25 E CB 0.470 30.076 29.700 -0.156 0.000 1.029 25 E HN 0.413 nan 8.360 nan 0.000 0.496 26 D N 0.695 121.047 120.400 -0.079 0.000 2.193 26 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 26 D C 0.881 177.155 176.300 -0.043 0.000 1.064 26 D CA -0.301 53.669 54.000 -0.050 0.000 0.845 26 D CB 1.373 42.150 40.800 -0.038 0.000 1.148 26 D HN -0.010 nan 8.370 nan 0.000 0.464 27 I N 2.967 123.517 120.570 -0.034 0.000 3.111 27 I HA -0.076 4.094 4.170 -0.000 0.000 0.272 27 I C 2.302 178.406 176.117 -0.022 0.000 1.268 27 I CA 0.169 61.451 61.300 -0.029 0.000 1.467 27 I CB 0.058 38.043 38.000 -0.025 0.000 1.087 27 I HN 0.202 nan 8.210 nan 0.000 0.467 28 R N 0.753 121.243 120.500 -0.018 0.000 2.073 28 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 28 R C 1.817 178.110 176.300 -0.012 0.000 1.120 28 R CA 1.732 57.826 56.100 -0.011 0.000 0.967 28 R CB -0.446 29.851 30.300 -0.006 0.000 0.862 28 R HN 0.320 nan 8.270 nan 0.000 0.436 29 T N 0.350 114.895 114.554 -0.016 0.000 3.308 29 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 29 T C 1.392 176.078 174.700 -0.024 0.000 1.162 29 T CA 0.646 62.736 62.100 -0.017 0.000 1.031 29 T CB -0.029 68.829 68.868 -0.016 0.000 0.973 29 T HN 0.151 nan 8.240 nan 0.000 0.544 30 L N -0.999 120.210 121.223 -0.024 0.000 2.694 30 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 30 L C 2.606 179.465 176.870 -0.019 0.000 1.048 30 L CA 0.011 54.836 54.840 -0.025 0.000 0.887 30 L CB -0.141 41.900 42.059 -0.031 0.000 1.265 30 L HN 0.043 nan 8.230 nan 0.000 0.492 31 Q N 0.813 120.604 119.800 -0.016 0.000 2.096 31 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 31 Q C 2.358 178.351 176.000 -0.010 0.000 0.982 31 Q CA 1.981 57.777 55.803 -0.012 0.000 0.850 31 Q CB -0.243 28.490 28.738 -0.009 0.000 0.901 31 Q HN 0.555 nan 8.270 nan 0.000 0.422 32 A N 1.288 124.102 122.820 -0.010 0.000 1.845 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 32 A C 2.381 179.957 177.584 -0.013 0.000 1.195 32 A CA 1.718 53.749 52.037 -0.010 0.000 0.616 32 A CB -1.101 17.894 19.000 -0.009 0.000 0.832 32 A HN 0.415 nan 8.150 nan 0.000 0.443 33 A N -0.333 122.478 122.820 -0.015 0.000 1.958 33 A HA 0.068 4.387 4.320 -0.000 0.000 0.221 33 A C 2.212 179.787 177.584 -0.015 0.000 1.178 33 A CA 2.267 54.294 52.037 -0.016 0.000 0.642 33 A CB -0.889 18.099 19.000 -0.020 0.000 0.816 33 A HN 1.280 nan 8.150 nan 0.000 0.453 34 A N -1.836 120.975 122.820 -0.015 0.000 2.302 34 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 34 A C 1.570 179.146 177.584 -0.012 0.000 1.243 34 A CA 0.799 52.827 52.037 -0.014 0.000 0.856 34 A CB -0.133 18.859 19.000 -0.013 0.000 0.893 34 A HN 0.534 nan 8.150 nan 0.000 0.491 35 K N -0.761 119.631 120.400 -0.013 0.000 2.474 35 K HA 0.226 4.546 4.320 -0.000 0.000 0.204 35 K C 1.159 177.750 176.600 -0.015 0.000 1.220 35 K CA -0.116 56.163 56.287 -0.013 0.000 0.966 35 K CB 0.235 32.728 32.500 -0.011 0.000 1.049 35 K HN 0.255 nan 8.250 nan 0.000 0.554 36 I N 1.857 122.417 120.570 -0.016 0.000 2.076 36 I HA -0.273 3.897 4.170 -0.000 0.000 0.237 36 I C 2.096 178.202 176.117 -0.017 0.000 1.059 36 I CA 1.838 63.127 61.300 -0.018 0.000 1.317 36 I CB -1.108 36.881 38.000 -0.018 0.000 1.037 36 I HN 0.113 nan 8.210 nan 0.000 0.398 37 L N 0.064 121.278 121.223 -0.015 0.000 2.265 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 37 L C 2.468 179.330 176.870 -0.013 0.000 1.117 37 L CA 0.970 55.802 54.840 -0.013 0.000 0.782 37 L CB -0.591 41.461 42.059 -0.011 0.000 0.914 37 L HN 0.308 nan 8.230 nan 0.000 0.441 38 E N 0.758 120.950 120.200 -0.013 0.000 2.170 38 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 38 E C 2.040 178.631 176.600 -0.014 0.000 0.981 38 E CA 0.828 57.220 56.400 -0.013 0.000 0.830 38 E CB 0.316 30.009 29.700 -0.012 0.000 0.775 38 E HN 0.466 nan 8.360 nan 0.000 0.470 39 R N -1.504 118.986 120.500 -0.017 0.000 2.308 39 R HA 0.156 4.495 4.340 -0.000 0.000 0.202 39 R C 1.167 177.454 176.300 -0.022 0.000 0.898 39 R CA 0.596 56.684 56.100 -0.020 0.000 1.046 39 R CB 0.751 31.038 30.300 -0.023 0.000 1.026 39 R HN 0.172 nan 8.270 nan 0.000 0.512 40 G N 1.252 110.040 108.800 -0.020 0.000 2.136 40 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.242 40 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.242 40 G C 0.733 175.617 174.900 -0.026 0.000 0.989 40 G CA 0.301 45.388 45.100 -0.021 0.000 0.682 40 G HN 0.263 nan 8.290 nan 0.000 0.522 41 I N -0.072 120.481 120.570 -0.029 0.000 2.208 41 I HA 0.211 4.380 4.170 -0.000 0.000 0.245 41 I C 1.713 177.810 176.117 -0.032 0.000 1.097 41 I CA 1.904 63.183 61.300 -0.035 0.000 1.363 41 I CB -0.378 37.600 38.000 -0.037 0.000 1.051 41 I HN 0.812 nan 8.210 nan 0.000 0.413 42 A N -0.711 122.094 122.820 -0.025 0.000 2.573 42 A HA 0.527 4.847 4.320 -0.000 0.000 0.310 42 A C -1.762 175.812 177.584 -0.016 0.000 1.142 42 A CA -0.687 51.337 52.037 -0.021 0.000 0.620 42 A CB 0.499 19.486 19.000 -0.022 0.000 1.382 42 A HN 0.017 nan 8.150 nan 0.000 0.545 43 D N -0.073 120.320 120.400 -0.012 0.000 2.269 43 D HA 0.686 5.325 4.640 -0.000 0.000 0.244 43 D C -0.885 175.409 176.300 -0.009 0.000 0.992 43 D CA 0.170 54.165 54.000 -0.009 0.000 0.894 43 D CB 2.053 42.850 40.800 -0.005 0.000 1.248 43 D HN 0.671 nan 8.370 nan 0.000 0.468 44 I N 1.150 121.714 120.570 -0.009 0.000 2.611 44 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 44 I C -1.540 174.570 176.117 -0.011 0.000 1.184 44 I CA -0.653 60.641 61.300 -0.010 0.000 1.054 44 I CB 1.137 39.130 38.000 -0.013 0.000 1.257 44 I HN 0.049 nan 8.210 nan 0.000 0.435 45 V N 7.710 127.618 119.914 -0.010 0.000 2.649 45 V HA 0.303 4.422 4.120 -0.000 0.000 0.292 45 V C 0.098 176.185 176.094 -0.012 0.000 1.055 45 V CA -0.128 62.164 62.300 -0.014 0.000 1.023 45 V CB 1.526 33.340 31.823 -0.015 0.000 0.992 45 V HN 0.528 nan 8.190 nan 0.000 0.480 46 L N 5.134 126.345 121.223 -0.020 0.000 2.305 46 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 46 L C -0.646 176.207 176.870 -0.028 0.000 1.013 46 L CA -0.518 54.306 54.840 -0.027 0.000 0.819 46 L CB 1.883 43.919 42.059 -0.039 0.000 1.227 46 L HN 0.356 nan 8.230 nan 0.000 0.417 47 V N 2.996 122.905 119.914 -0.009 0.000 2.311 47 V HA 0.921 5.040 4.120 -0.000 0.000 0.275 47 V C 0.475 176.567 176.094 -0.004 0.000 1.022 47 V CA -0.209 62.103 62.300 0.020 0.000 0.830 47 V CB 0.600 32.498 31.823 0.124 0.000 1.012 47 V HN 0.977 nan 8.190 nan 0.000 0.452 48 G N 3.821 112.596 108.800 -0.042 0.000 2.341 48 G HA2 0.129 4.089 3.960 -0.000 0.000 0.293 48 G HA3 0.129 4.089 3.960 -0.000 0.000 0.293 48 G C -1.202 173.653 174.900 -0.074 0.000 1.298 48 G CA -0.988 44.065 45.100 -0.079 0.000 0.868 48 G HN 0.598 nan 8.290 nan 0.000 0.540 49 N N -0.330 118.331 118.700 -0.064 0.000 2.407 49 N HA 0.154 4.894 4.740 -0.000 0.000 0.250 49 N C 1.285 176.763 175.510 -0.054 0.000 1.236 49 N CA 0.356 53.381 53.050 -0.041 0.000 0.879 49 N CB 1.456 39.932 38.487 -0.018 0.000 1.088 49 N HN 0.664 nan 8.380 nan 0.000 0.450 50 E N 3.062 123.238 120.200 -0.040 0.000 2.106 50 E HA -0.058 4.291 4.350 -0.000 0.000 0.192 50 E C 1.508 178.088 176.600 -0.033 0.000 0.984 50 E CA 1.662 58.041 56.400 -0.035 0.000 0.806 50 E CB -0.385 29.299 29.700 -0.026 0.000 0.750 50 E HN 0.668 nan 8.360 nan 0.000 0.458 51 A N 0.636 123.439 122.820 -0.029 0.000 2.019 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 51 A C 1.738 179.302 177.584 -0.033 0.000 1.164 51 A CA 1.780 53.801 52.037 -0.026 0.000 0.644 51 A CB -0.614 18.375 19.000 -0.019 0.000 0.805 51 A HN 0.259 nan 8.150 nan 0.000 0.449 52 D N 0.269 120.641 120.400 -0.047 0.000 2.095 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 52 D C 1.837 178.105 176.300 -0.053 0.000 0.990 52 D CA 1.379 55.343 54.000 -0.061 0.000 0.836 52 D CB -0.456 40.285 40.800 -0.098 0.000 0.979 52 D HN 0.485 nan 8.370 nan 0.000 0.447 53 I N 0.707 121.244 120.570 -0.054 0.000 2.032 53 I HA -0.309 3.861 4.170 -0.000 0.000 0.228 53 I C 2.439 178.535 176.117 -0.036 0.000 1.030 53 I CA 1.417 62.689 61.300 -0.048 0.000 1.318 53 I CB -0.294 37.679 38.000 -0.046 0.000 1.049 53 I HN -0.044 nan 8.210 nan 0.000 0.387 54 K N 0.599 120.982 120.400 -0.029 0.000 2.280 54 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 54 K C 1.954 178.542 176.600 -0.021 0.000 1.047 54 K CA 1.276 57.550 56.287 -0.022 0.000 0.942 54 K CB -0.024 32.465 32.500 -0.018 0.000 0.739 54 K HN 0.432 nan 8.250 nan 0.000 0.457 55 A N 0.491 123.297 122.820 -0.023 0.000 1.935 55 A HA -0.019 4.300 4.320 -0.000 0.000 0.214 55 A C 1.851 179.422 177.584 -0.023 0.000 1.178 55 A CA 0.479 52.504 52.037 -0.021 0.000 0.640 55 A CB -0.265 18.723 19.000 -0.020 0.000 0.825 55 A HN 0.244 nan 8.150 nan 0.000 0.447 56 L N -0.266 120.940 121.223 -0.029 0.000 1.971 56 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 56 L C 2.913 179.768 176.870 -0.026 0.000 1.083 56 L CA 1.966 56.788 54.840 -0.030 0.000 0.753 56 L CB -0.816 41.219 42.059 -0.041 0.000 0.893 56 L HN 0.339 nan 8.230 nan 0.000 0.436 57 A N -1.383 121.420 122.820 -0.028 0.000 1.915 57 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 57 A C 1.586 179.159 177.584 -0.019 0.000 1.198 57 A CA 2.464 54.487 52.037 -0.024 0.000 0.647 57 A CB -1.230 17.755 19.000 -0.024 0.000 0.825 57 A HN 0.837 nan 8.150 nan 0.000 0.456 58 G N -0.878 107.912 108.800 -0.018 0.000 2.541 58 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 58 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 58 G C -0.912 173.980 174.900 -0.013 0.000 1.191 58 G CA 0.255 45.346 45.100 -0.014 0.000 1.217 58 G HN 1.036 nan 8.290 nan 0.000 0.566 59 D N 1.268 121.661 120.400 -0.011 0.000 2.518 59 D HA 0.598 5.238 4.640 -0.000 0.000 0.230 59 D C -0.163 176.131 176.300 -0.010 0.000 1.138 59 D CA -0.144 53.850 54.000 -0.010 0.000 0.964 59 D CB 0.837 41.632 40.800 -0.009 0.000 1.011 59 D HN 0.494 nan 8.370 nan 0.000 0.517 60 L N 0.994 122.210 121.223 -0.012 0.000 2.438 60 L HA 0.294 4.633 4.340 -0.000 0.000 0.270 60 L C -0.397 176.466 176.870 -0.012 0.000 0.972 60 L CA -1.029 53.804 54.840 -0.012 0.000 0.831 60 L CB 2.343 44.395 42.059 -0.013 0.000 1.273 60 L HN 0.241 nan 8.230 nan 0.000 0.405 61 D N 3.989 124.383 120.400 -0.010 0.000 2.382 61 D HA 0.178 4.818 4.640 -0.000 0.000 0.259 61 D C -0.129 176.164 176.300 -0.011 0.000 1.224 61 D CA 0.500 54.494 54.000 -0.010 0.000 0.894 61 D CB 0.923 41.718 40.800 -0.008 0.000 1.127 61 D HN 0.430 nan 8.370 nan 0.000 0.487 62 L N 3.262 124.478 121.223 -0.011 0.000 3.291 62 L HA 0.024 4.364 4.340 -0.000 0.000 0.307 62 L C 1.794 178.658 176.870 -0.010 0.000 1.303 62 L CA -0.195 54.638 54.840 -0.012 0.000 0.949 62 L CB 0.480 42.529 42.059 -0.016 0.000 1.375 62 L HN 0.285 nan 8.230 nan 0.000 0.596 63 S N -1.308 114.388 115.700 -0.007 0.000 2.436 63 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 63 S C 1.664 176.262 174.600 -0.003 0.000 1.014 63 S CA 0.445 58.642 58.200 -0.004 0.000 0.950 63 S CB -0.019 63.178 63.200 -0.003 0.000 0.784 63 S HN 0.390 nan 8.310 nan 0.000 0.504 64 K N 1.509 121.907 120.400 -0.005 0.000 2.362 64 K HA 0.257 4.577 4.320 -0.000 0.000 0.200 64 K C 1.066 177.663 176.600 -0.005 0.000 1.046 64 K CA 0.599 56.884 56.287 -0.004 0.000 0.952 64 K CB -0.250 32.246 32.500 -0.006 0.000 0.753 64 K HN 0.545 nan 8.250 nan 0.000 0.466 65 A N 1.478 124.294 122.820 -0.007 0.000 2.249 65 A HA 0.374 4.694 4.320 -0.000 0.000 0.281 65 A C -0.395 177.185 177.584 -0.006 0.000 1.127 65 A CA -0.232 51.800 52.037 -0.009 0.000 0.833 65 A CB 0.507 19.499 19.000 -0.014 0.000 1.140 65 A HN -0.025 nan 8.150 nan 0.000 0.502 66 K N 0.205 120.599 120.400 -0.009 0.000 2.545 66 K HA 0.574 4.893 4.320 -0.000 0.000 0.252 66 K C -1.556 175.033 176.600 -0.019 0.000 0.948 66 K CA -0.125 56.158 56.287 -0.008 0.000 0.827 66 K CB 0.733 33.230 32.500 -0.004 0.000 1.128 66 K HN 0.514 nan 8.250 nan 0.000 0.429 67 I N 3.688 124.249 120.570 -0.015 0.000 2.365 67 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 67 I C -0.578 175.521 176.117 -0.031 0.000 1.004 67 I CA -0.943 60.341 61.300 -0.027 0.000 1.311 67 I CB 1.477 39.462 38.000 -0.024 0.000 1.401 67 I HN 0.123 nan 8.210 nan 0.000 0.491 68 V N 5.187 125.060 119.914 -0.067 0.000 2.610 68 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 68 V C -0.891 175.086 176.094 -0.195 0.000 1.067 68 V CA -0.603 61.630 62.300 -0.111 0.000 0.894 68 V CB 1.994 33.694 31.823 -0.205 0.000 1.015 68 V HN 0.676 nan 8.190 nan 0.000 0.432 69 D N 6.464 126.739 120.400 -0.208 0.000 2.193 69 D HA 0.399 5.039 4.640 -0.000 0.000 0.244 69 D C -1.696 174.279 176.300 -0.542 0.000 1.064 69 D CA -2.049 51.786 54.000 -0.275 0.000 0.845 69 D CB 2.849 43.566 40.800 -0.139 0.000 1.148 69 D HN 0.148 nan 8.370 nan 0.000 0.464 70 P HA -0.188 nan 4.420 nan 0.000 0.219 70 P C 0.415 177.462 177.300 -0.422 0.000 1.147 70 P CA 1.662 64.128 63.100 -1.057 0.000 0.821 70 P CB 0.079 31.494 31.700 -0.475 0.000 0.771 71 K N -2.097 118.154 120.400 -0.249 0.000 2.514 71 K HA 0.248 4.568 4.320 -0.000 0.000 0.207 71 K C 0.713 177.263 176.600 -0.083 0.000 1.035 71 K CA 0.269 56.487 56.287 -0.114 0.000 1.113 71 K CB -0.101 32.359 32.500 -0.068 0.000 0.846 71 K HN 0.118 nan 8.250 nan 0.000 0.491 72 T N -3.493 111.001 114.554 -0.099 0.000 3.176 72 T HA 0.057 4.407 4.350 -0.000 0.000 0.259 72 T C 0.568 175.279 174.700 0.018 0.000 0.978 72 T CA -0.362 61.716 62.100 -0.037 0.000 1.050 72 T CB -0.736 68.113 68.868 -0.032 0.000 1.136 72 T HN 0.236 nan 8.240 nan 0.000 0.465 73 Y N 2.448 122.675 120.300 -0.123 0.000 2.890 73 Y HA 0.092 4.642 4.550 -0.000 0.000 0.341 73 Y C 1.474 177.370 175.900 -0.007 0.000 1.269 73 Y CA 0.092 58.162 58.100 -0.050 0.000 1.517 73 Y CB 0.666 39.114 38.460 -0.020 0.000 1.314 73 Y HN 0.187 nan 8.280 nan 0.000 0.622 74 E N 2.835 122.655 120.200 -0.634 0.000 2.485 74 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 74 E C -0.041 176.319 176.600 -0.400 0.000 1.098 74 E CA 0.728 56.861 56.400 -0.444 0.000 0.878 74 E CB 0.013 29.491 29.700 -0.369 0.000 0.939 74 E HN 0.564 nan 8.360 nan 0.000 0.503 75 K N -0.809 119.365 120.400 -0.375 0.000 2.553 75 K HA 0.060 4.379 4.320 -0.000 0.000 0.205 75 K C 1.157 177.875 176.600 0.197 0.000 1.168 75 K CA -0.010 56.270 56.287 -0.011 0.000 1.043 75 K CB 0.527 33.104 32.500 0.128 0.000 0.967 75 K HN -0.029 nan 8.250 nan 0.000 0.585 76 K N 1.276 121.772 120.400 0.160 0.000 2.362 76 K HA -0.223 4.097 4.320 -0.000 0.000 0.202 76 K C 0.816 177.573 176.600 0.261 0.000 1.045 76 K CA 2.087 58.501 56.287 0.212 0.000 0.936 76 K CB 0.058 32.655 32.500 0.161 0.000 0.747 76 K HN 0.003 nan 8.250 nan 0.000 0.467 77 D N 0.939 121.467 120.400 0.213 0.000 2.162 77 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 77 D C 1.389 177.822 176.300 0.222 0.000 0.967 77 D CA 0.710 54.818 54.000 0.181 0.000 0.840 77 D CB 0.200 41.068 40.800 0.113 0.000 0.972 77 D HN 0.172 nan 8.370 nan 0.000 0.482 78 E N -0.760 119.603 120.200 0.272 0.000 2.485 78 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 78 E C 0.498 177.218 176.600 0.200 0.000 1.098 78 E CA 0.146 56.672 56.400 0.210 0.000 0.878 78 E CB 0.131 29.919 29.700 0.146 0.000 0.939 78 E HN 0.532 nan 8.360 nan 0.000 0.503 79 Y N -0.739 119.610 120.300 0.081 0.000 2.441 79 Y HA 0.132 4.682 4.550 -0.000 0.000 0.288 79 Y C 2.041 178.019 175.900 0.129 0.000 1.118 79 Y CA 0.137 58.261 58.100 0.040 0.000 1.215 79 Y CB 0.001 38.420 38.460 -0.069 0.000 1.118 79 Y HN -0.012 nan 8.280 nan 0.000 0.547 80 I N 0.034 120.791 120.570 0.311 0.000 2.614 80 I HA -0.261 3.908 4.170 -0.000 0.000 0.258 80 I C 1.801 178.073 176.117 0.258 0.000 1.189 80 I CA 1.191 62.648 61.300 0.262 0.000 1.462 80 I CB -0.286 37.818 38.000 0.174 0.000 1.092 80 I HN 0.322 nan 8.210 nan 0.000 0.442 81 N N 0.843 119.676 118.700 0.221 0.000 2.278 81 N HA 0.010 4.749 4.740 -0.000 0.000 0.181 81 N C 2.028 177.644 175.510 0.177 0.000 1.023 81 N CA 1.148 54.320 53.050 0.204 0.000 0.862 81 N CB 0.067 38.642 38.487 0.147 0.000 1.003 81 N HN 0.283 nan 8.380 nan 0.000 0.431 82 A N 0.969 123.856 122.820 0.111 0.000 1.968 82 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 82 A C 1.865 179.511 177.584 0.103 0.000 1.169 82 A CA 0.651 52.715 52.037 0.045 0.000 0.638 82 A CB -0.697 18.268 19.000 -0.058 0.000 0.812 82 A HN 0.310 nan 8.150 nan 0.000 0.446 83 F N -0.493 119.473 119.950 0.026 0.000 2.134 83 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 83 F C 1.927 177.785 175.800 0.097 0.000 1.097 83 F CA 1.597 59.628 58.000 0.052 0.000 1.264 83 F CB -0.658 38.382 39.000 0.066 0.000 1.001 83 F HN 0.391 nan 8.300 nan 0.000 0.479 84 Y N 1.027 121.243 120.300 -0.141 0.000 2.632 84 Y HA 0.010 4.560 4.550 -0.000 0.000 0.301 84 Y C 1.989 177.798 175.900 -0.150 0.000 1.172 84 Y CA 1.096 59.065 58.100 -0.219 0.000 1.328 84 Y CB -0.633 37.786 38.460 -0.069 0.000 1.016 84 Y HN 0.267 nan 8.280 nan 0.000 0.529 85 E N -0.802 119.285 120.200 -0.189 0.000 2.415 85 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 85 E C 1.396 177.884 176.600 -0.187 0.000 1.007 85 E CA 0.319 56.590 56.400 -0.214 0.000 0.890 85 E CB 0.218 29.854 29.700 -0.106 0.000 0.891 85 E HN 0.495 nan 8.360 nan 0.000 0.496 86 L N -0.580 120.545 121.223 -0.163 0.000 2.672 86 L HA 0.193 4.533 4.340 -0.000 0.000 0.236 86 L C 1.719 178.497 176.870 -0.153 0.000 1.092 86 L CA 0.020 54.787 54.840 -0.122 0.000 0.887 86 L CB 0.468 42.501 42.059 -0.044 0.000 1.168 86 L HN -0.194 nan 8.230 nan 0.000 0.502 87 R N 0.705 121.033 120.500 -0.288 0.000 2.449 87 R HA 0.027 4.367 4.340 -0.000 0.000 0.262 87 R C 1.619 177.788 176.300 -0.218 0.000 1.006 87 R CA 0.216 56.141 56.100 -0.292 0.000 1.104 87 R CB -0.300 29.648 30.300 -0.587 0.000 1.206 87 R HN 0.031 nan 8.270 nan 0.000 0.538 88 K N -1.087 119.180 120.400 -0.221 0.000 2.515 88 K HA -0.153 4.167 4.320 -0.000 0.000 0.196 88 K C 0.357 176.941 176.600 -0.027 0.000 1.038 88 K CA 1.125 57.270 56.287 -0.237 0.000 0.967 88 K CB 0.095 32.447 32.500 -0.248 0.000 0.780 88 K HN 0.266 nan 8.250 nan 0.000 0.483 89 H N -0.979 118.009 119.070 -0.137 0.000 3.360 89 H HA 0.296 4.852 4.556 -0.000 0.000 0.262 89 H C -0.834 174.457 175.328 -0.063 0.000 1.149 89 H CA -0.061 55.935 56.048 -0.086 0.000 1.181 89 H CB 0.701 30.421 29.762 -0.069 0.000 1.564 89 H HN -0.147 nan 8.280 nan 0.000 0.565 90 K N -0.167 120.234 120.400 0.001 0.000 2.307 90 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 90 K C 0.212 176.796 176.600 -0.026 0.000 0.973 90 K CA -0.286 55.986 56.287 -0.025 0.000 0.846 90 K CB 1.716 34.208 32.500 -0.014 0.000 1.100 90 K HN 0.211 nan 8.250 nan 0.000 0.438 91 G N 3.459 112.248 108.800 -0.018 0.000 2.576 91 G HA2 0.191 4.151 3.960 -0.000 0.000 0.291 91 G HA3 0.191 4.151 3.960 -0.000 0.000 0.291 91 G C -0.369 174.540 174.900 0.017 0.000 0.782 91 G CA 0.329 45.429 45.100 0.001 0.000 1.886 91 G HN 0.565 nan 8.290 nan 0.000 0.493 92 I N 1.462 122.052 120.570 0.034 0.000 2.627 92 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 92 I C 0.808 176.977 176.117 0.087 0.000 1.202 92 I CA -0.712 60.614 61.300 0.044 0.000 1.050 92 I CB 2.150 40.166 38.000 0.027 0.000 1.264 92 I HN 0.523 nan 8.210 nan 0.000 0.429 93 T N 2.548 117.117 114.554 0.025 0.000 3.332 93 T HA 0.200 4.550 4.350 -0.000 0.000 0.367 93 T C 0.861 175.406 174.700 -0.259 0.000 1.244 93 T CA -0.092 61.961 62.100 -0.079 0.000 0.977 93 T CB 0.494 69.320 68.868 -0.071 0.000 1.784 93 T HN 0.411 nan 8.240 nan 0.000 0.553 94 L N 1.037 122.060 121.223 -0.333 0.000 2.221 94 L HA 0.214 4.553 4.340 -0.000 0.000 0.202 94 L C 2.705 179.503 176.870 -0.119 0.000 1.074 94 L CA 1.204 55.845 54.840 -0.333 0.000 0.795 94 L CB -0.631 41.221 42.059 -0.345 0.000 0.960 94 L HN 0.819 nan 8.230 nan 0.000 0.458 95 E N -1.778 118.374 120.200 -0.081 0.000 2.371 95 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 95 E C 1.333 177.926 176.600 -0.011 0.000 1.012 95 E CA 0.858 57.238 56.400 -0.034 0.000 0.860 95 E CB -0.368 29.314 29.700 -0.030 0.000 0.811 95 E HN 0.535 nan 8.360 nan 0.000 0.502 96 N N 1.271 119.968 118.700 -0.005 0.000 2.300 96 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 96 N C 1.644 177.209 175.510 0.091 0.000 1.016 96 N CA 0.938 54.005 53.050 0.029 0.000 0.876 96 N CB 0.078 38.584 38.487 0.032 0.000 0.979 96 N HN 0.232 nan 8.380 nan 0.000 0.432 97 A N -0.202 122.693 122.820 0.124 0.000 2.235 97 A HA 0.320 4.639 4.320 -0.000 0.000 0.208 97 A C 1.780 179.454 177.584 0.150 0.000 1.172 97 A CA 0.931 53.146 52.037 0.296 0.000 0.786 97 A CB -0.227 18.954 19.000 0.302 0.000 0.804 97 A HN 0.323 nan 8.150 nan 0.000 0.479 98 A N -0.621 122.232 122.820 0.056 0.000 2.140 98 A HA 0.268 4.587 4.320 -0.000 0.000 0.209 98 A C 1.779 179.353 177.584 -0.017 0.000 1.181 98 A CA 1.105 53.156 52.037 0.023 0.000 0.824 98 A CB -0.025 18.984 19.000 0.014 0.000 0.879 98 A HN 0.420 nan 8.150 nan 0.000 0.480 99 E N 0.909 121.093 120.200 -0.026 0.000 2.051 99 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 99 E C 1.563 178.088 176.600 -0.125 0.000 0.979 99 E CA 1.468 57.836 56.400 -0.054 0.000 0.803 99 E CB -0.405 29.276 29.700 -0.031 0.000 0.761 99 E HN 0.561 nan 8.360 nan 0.000 0.451 100 I N -0.162 120.292 120.570 -0.194 0.000 2.286 100 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 100 I C 2.237 177.994 176.117 -0.599 0.000 1.104 100 I CA 0.921 61.935 61.300 -0.478 0.000 1.397 100 I CB -0.166 37.472 38.000 -0.603 0.000 1.072 100 I HN 0.199 nan 8.210 nan 0.000 0.417 101 M N 0.656 120.018 119.600 -0.397 0.000 2.254 101 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 101 M C 2.484 178.782 176.300 -0.005 0.000 1.066 101 M CA 1.519 56.692 55.300 -0.212 0.000 1.123 101 M CB -0.429 32.129 32.600 -0.070 0.000 1.388 101 M HN 0.282 nan 8.290 nan 0.000 0.425 102 S N -0.978 114.690 115.700 -0.053 0.000 2.469 102 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 102 S C 0.818 175.338 174.600 -0.132 0.000 0.998 102 S CA 0.558 58.725 58.200 -0.056 0.000 0.957 102 S CB -0.854 62.309 63.200 -0.062 0.000 0.764 102 S HN 0.549 nan 8.310 nan 0.000 0.514 103 D N 0.063 120.367 120.400 -0.160 0.000 2.382 103 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 103 D C 0.849 177.059 176.300 -0.151 0.000 1.120 103 D CA -0.352 53.455 54.000 -0.323 0.000 0.890 103 D CB 0.448 41.205 40.800 -0.072 0.000 1.201 103 D HN 0.342 nan 8.370 nan 0.000 0.433 104 Y N 1.638 122.015 120.300 0.128 0.000 2.200 104 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 104 Y C 2.266 178.216 175.900 0.085 0.000 1.137 104 Y CA 0.200 58.356 58.100 0.093 0.000 1.163 104 Y CB -0.801 37.694 38.460 0.058 0.000 0.988 104 Y HN 0.205 nan 8.280 nan 0.000 0.518 105 V N -0.128 119.853 119.914 0.111 0.000 2.282 105 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 105 V C 1.955 177.953 176.094 -0.159 0.000 1.057 105 V CA 1.975 64.207 62.300 -0.114 0.000 1.032 105 V CB -1.060 30.517 31.823 -0.410 0.000 0.645 105 V HN 0.392 nan 8.190 nan 0.000 0.447 106 Y N -1.234 119.052 120.300 -0.025 0.000 2.145 106 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 106 Y C 2.299 178.225 175.900 0.042 0.000 1.145 106 Y CA 2.117 60.186 58.100 -0.052 0.000 1.148 106 Y CB -0.678 37.682 38.460 -0.166 0.000 0.981 106 Y HN 0.157 nan 8.280 nan 0.000 0.507 107 F N 0.052 120.087 119.950 0.141 0.000 2.171 107 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 107 F C 2.355 178.229 175.800 0.123 0.000 1.090 107 F CA 1.136 59.224 58.000 0.146 0.000 1.293 107 F CB -0.373 38.660 39.000 0.056 0.000 1.013 107 F HN 0.007 nan 8.300 nan 0.000 0.486 108 A N -0.987 121.978 122.820 0.242 0.000 2.015 108 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 108 A C 2.183 179.793 177.584 0.044 0.000 1.163 108 A CA 1.713 53.824 52.037 0.124 0.000 0.646 108 A CB -0.976 18.076 19.000 0.087 0.000 0.806 108 A HN 0.242 nan 8.150 nan 0.000 0.448 109 V N -1.122 118.802 119.914 0.018 0.000 2.426 109 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 109 V C 2.407 178.488 176.094 -0.021 0.000 1.036 109 V CA 1.867 64.156 62.300 -0.019 0.000 1.044 109 V CB -0.431 31.354 31.823 -0.063 0.000 0.688 109 V HN 0.619 nan 8.190 nan 0.000 0.462 110 M N -0.608 118.975 119.600 -0.029 0.000 2.460 110 M HA -0.019 4.460 4.480 -0.000 0.000 0.263 110 M C 1.825 178.014 176.300 -0.185 0.000 1.071 110 M CA 1.680 56.903 55.300 -0.129 0.000 1.096 110 M CB -0.564 31.923 32.600 -0.189 0.000 1.408 110 M HN 0.196 nan 8.290 nan 0.000 0.463 111 M N -0.989 118.587 119.600 -0.040 0.000 2.200 111 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 111 M C 2.098 178.388 176.300 -0.018 0.000 1.066 111 M CA 1.402 56.709 55.300 0.012 0.000 1.127 111 M CB -0.412 32.220 32.600 0.053 0.000 1.379 111 M HN 0.471 nan 8.290 nan 0.000 0.420 112 A N 0.517 123.324 122.820 -0.021 0.000 1.858 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 112 A C 2.015 179.580 177.584 -0.032 0.000 1.190 112 A CA 2.049 54.074 52.037 -0.019 0.000 0.617 112 A CB -0.617 18.374 19.000 -0.015 0.000 0.827 112 A HN 0.334 nan 8.150 nan 0.000 0.443 113 K N 0.021 120.392 120.400 -0.049 0.000 2.113 113 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 113 K C 1.427 177.986 176.600 -0.068 0.000 1.047 113 K CA 1.653 57.907 56.287 -0.056 0.000 0.928 113 K CB -0.534 31.927 32.500 -0.065 0.000 0.716 113 K HN 0.467 nan 8.250 nan 0.000 0.446 114 L N -1.221 119.946 121.223 -0.093 0.000 2.592 114 L HA 0.210 4.549 4.340 -0.000 0.000 0.227 114 L C 1.074 177.929 176.870 -0.025 0.000 1.127 114 L CA 0.343 55.136 54.840 -0.078 0.000 0.884 114 L CB -0.003 41.974 42.059 -0.136 0.000 1.065 114 L HN 0.572 nan 8.230 nan 0.000 0.457 115 G N -0.111 108.680 108.800 -0.015 0.000 2.148 115 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.254 115 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.254 115 G C 0.859 175.771 174.900 0.020 0.000 0.981 115 G CA 0.401 45.503 45.100 0.003 0.000 0.670 115 G HN 0.375 nan 8.290 nan 0.000 0.528 116 E N -1.022 119.197 120.200 0.032 0.000 2.204 116 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 116 E C 0.875 177.489 176.600 0.024 0.000 0.989 116 E CA 1.073 57.503 56.400 0.051 0.000 0.824 116 E CB 0.308 30.058 29.700 0.083 0.000 0.756 116 E HN 0.419 nan 8.360 nan 0.000 0.477 117 V N 0.473 120.394 119.914 0.013 0.000 2.925 117 V HA 0.037 4.157 4.120 -0.000 0.000 0.311 117 V C -0.324 175.771 176.094 0.002 0.000 1.104 117 V CA -0.478 61.826 62.300 0.006 0.000 0.954 117 V CB 2.239 34.065 31.823 0.005 0.000 1.022 117 V HN -0.105 nan 8.190 nan 0.000 0.427 118 D N 1.933 122.334 120.400 0.000 0.000 2.213 118 D HA 0.340 4.980 4.640 -0.000 0.000 0.205 118 D C 0.641 176.939 176.300 -0.003 0.000 0.961 118 D CA 1.450 55.449 54.000 -0.001 0.000 0.853 118 D CB 0.373 41.172 40.800 -0.002 0.000 0.967 118 D HN 0.760 nan 8.370 nan 0.000 0.496 119 G N -1.169 107.628 108.800 -0.005 0.000 2.559 119 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 119 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 119 G C -1.880 173.015 174.900 -0.009 0.000 1.424 119 G CA -0.622 44.474 45.100 -0.007 0.000 0.786 119 G HN -0.056 nan 8.290 nan 0.000 0.485 120 V N -0.452 119.453 119.914 -0.014 0.000 2.709 120 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 120 V C -0.617 175.463 176.094 -0.025 0.000 1.062 120 V CA -0.795 61.494 62.300 -0.018 0.000 0.901 120 V CB 1.762 33.570 31.823 -0.026 0.000 1.003 120 V HN 0.683 nan 8.190 nan 0.000 0.425 121 V N 3.591 123.492 119.914 -0.021 0.000 2.577 121 V HA 0.871 4.991 4.120 -0.000 0.000 0.303 121 V C -0.023 176.062 176.094 -0.015 0.000 1.042 121 V CA 0.313 62.599 62.300 -0.024 0.000 0.872 121 V CB 1.849 33.658 31.823 -0.022 0.000 0.998 121 V HN 1.203 nan 8.190 nan 0.000 0.423 122 S N 3.230 118.920 115.700 -0.018 0.000 2.930 122 S HA 0.856 5.325 4.470 -0.000 0.000 0.306 122 S C 0.560 175.167 174.600 0.011 0.000 1.238 122 S CA 0.580 58.784 58.200 0.007 0.000 1.000 122 S CB 1.245 64.449 63.200 0.007 0.000 1.342 122 S HN 2.178 nan 8.310 nan 0.000 0.575 123 G N 0.437 109.268 108.800 0.052 0.000 2.284 123 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 123 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 123 G C 1.295 176.243 174.900 0.080 0.000 1.009 123 G CA 0.948 46.085 45.100 0.061 0.000 0.625 123 G HN 1.717 nan 8.290 nan 0.000 0.501 124 A N 0.483 123.342 122.820 0.065 0.000 1.940 124 A HA 0.442 4.762 4.320 -0.000 0.000 0.219 124 A C 2.474 180.082 177.584 0.039 0.000 1.176 124 A CA 2.875 54.939 52.037 0.046 0.000 0.631 124 A CB -0.475 18.544 19.000 0.031 0.000 0.814 124 A HN 1.858 nan 8.150 nan 0.000 0.446 125 A N -2.784 120.067 122.820 0.051 0.000 2.431 125 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 125 A C 1.141 178.632 177.584 -0.155 0.000 1.230 125 A CA 0.415 52.427 52.037 -0.041 0.000 0.928 125 A CB -0.046 18.910 19.000 -0.073 0.000 1.006 125 A HN 0.592 nan 8.150 nan 0.000 0.520 126 H N -0.218 118.867 119.070 0.024 0.000 4.658 126 H HA 0.564 5.120 4.556 -0.000 0.000 0.134 126 H C 0.949 176.291 175.328 0.023 0.000 1.338 126 H CA 0.875 56.939 56.048 0.026 0.000 1.165 126 H CB 0.401 30.174 29.762 0.020 0.000 1.615 126 H HN 0.488 nan 8.280 nan 0.000 0.328 127 S N -1.987 113.821 115.700 0.181 0.000 2.715 127 S HA 0.233 4.703 4.470 -0.000 0.000 0.284 127 S C -0.363 174.279 174.600 0.069 0.000 1.216 127 S CA -0.240 58.019 58.200 0.097 0.000 0.970 127 S CB 0.773 64.023 63.200 0.083 0.000 1.273 127 S HN 0.160 nan 8.310 nan 0.000 0.509 128 S N 0.291 116.023 115.700 0.055 0.000 2.539 128 S HA 0.349 4.819 4.470 -0.000 0.000 0.221 128 S C 1.062 175.685 174.600 0.038 0.000 0.987 128 S CA 0.152 58.376 58.200 0.040 0.000 0.929 128 S CB 0.018 63.245 63.200 0.046 0.000 0.832 128 S HN 0.541 nan 8.310 nan 0.000 0.492 129 S N 1.921 117.647 115.700 0.045 0.000 2.412 129 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 129 S C 1.255 175.877 174.600 0.038 0.000 1.048 129 S CA 0.517 58.743 58.200 0.044 0.000 0.954 129 S CB -0.121 63.109 63.200 0.051 0.000 0.840 129 S HN 0.423 nan 8.310 nan 0.000 0.503 130 D N 1.367 121.792 120.400 0.041 0.000 2.194 130 D HA 0.005 4.644 4.640 -0.000 0.000 0.204 130 D C 1.808 178.070 176.300 -0.063 0.000 0.964 130 D CA 0.990 55.004 54.000 0.022 0.000 0.846 130 D CB -0.554 40.290 40.800 0.073 0.000 0.962 130 D HN 0.243 nan 8.370 nan 0.000 0.490 131 T N 1.194 115.709 114.554 -0.066 0.000 2.857 131 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 131 T C 1.687 176.325 174.700 -0.104 0.000 1.048 131 T CA 0.355 62.380 62.100 -0.125 0.000 1.139 131 T CB 0.106 68.931 68.868 -0.072 0.000 0.874 131 T HN 0.029 nan 8.240 nan 0.000 0.455 132 L N 0.921 122.117 121.223 -0.045 0.000 2.478 132 L HA 0.195 4.534 4.340 -0.000 0.000 0.223 132 L C 2.316 179.182 176.870 -0.006 0.000 1.140 132 L CA 1.093 55.920 54.840 -0.021 0.000 0.842 132 L CB -0.977 41.085 42.059 0.005 0.000 0.953 132 L HN 0.232 nan 8.230 nan 0.000 0.452 133 R N 0.308 120.807 120.500 -0.002 0.000 2.062 133 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 133 R C -0.166 176.166 176.300 0.053 0.000 1.136 133 R CA 1.244 57.374 56.100 0.050 0.000 0.948 133 R CB -1.376 28.982 30.300 0.096 0.000 0.845 133 R HN 0.264 nan 8.270 nan 0.000 0.430 134 P HA -0.203 nan 4.420 nan 0.000 0.216 134 P C 0.892 178.165 177.300 -0.046 0.000 1.154 134 P CA 1.982 64.993 63.100 -0.148 0.000 0.865 134 P CB -0.046 31.375 31.700 -0.465 0.000 0.789 135 A N -1.339 121.450 122.820 -0.053 0.000 2.015 135 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 135 A C 2.303 179.896 177.584 0.015 0.000 1.163 135 A CA 1.583 53.607 52.037 -0.021 0.000 0.646 135 A CB -1.356 17.628 19.000 -0.027 0.000 0.806 135 A HN 0.079 nan 8.150 nan 0.000 0.448 136 V N -0.818 119.116 119.914 0.033 0.000 2.436 136 V HA -0.166 3.954 4.120 -0.000 0.000 0.240 136 V C 2.524 178.660 176.094 0.069 0.000 1.040 136 V CA 1.771 64.100 62.300 0.048 0.000 1.052 136 V CB -0.601 31.252 31.823 0.051 0.000 0.707 136 V HN 0.608 nan 8.190 nan 0.000 0.469 137 Q N -0.331 119.533 119.800 0.106 0.000 2.079 137 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 137 Q C 2.118 178.210 176.000 0.152 0.000 0.974 137 Q CA 1.847 57.737 55.803 0.145 0.000 0.840 137 Q CB -0.077 28.801 28.738 0.233 0.000 0.898 137 Q HN 0.567 nan 8.270 nan 0.000 0.430 138 I N -0.600 120.070 120.570 0.166 0.000 2.270 138 I HA -0.169 4.001 4.170 -0.000 0.000 0.239 138 I C 2.080 178.235 176.117 0.065 0.000 1.080 138 I CA 0.579 61.965 61.300 0.144 0.000 1.383 138 I CB -0.052 38.037 38.000 0.148 0.000 1.097 138 I HN -0.003 nan 8.210 nan 0.000 0.420 139 V N -0.153 119.786 119.914 0.043 0.000 2.379 139 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 139 V C 1.154 177.259 176.094 0.018 0.000 1.044 139 V CA 0.832 63.143 62.300 0.019 0.000 1.036 139 V CB -0.773 31.056 31.823 0.010 0.000 0.664 139 V HN 0.411 nan 8.190 nan 0.000 0.453 140 K N -0.430 119.986 120.400 0.027 0.000 1.550 140 K HA -0.211 4.109 4.320 -0.000 0.000 0.655 140 K C 0.238 176.850 176.600 0.020 0.000 1.846 140 K CA 1.436 57.737 56.287 0.023 0.000 1.076 140 K CB -1.097 31.412 32.500 0.015 0.000 1.876 140 K HN 0.655 nan 8.250 nan 0.000 0.594 141 T N -1.223 113.343 114.554 0.019 0.000 2.938 141 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 141 T C -0.022 174.688 174.700 0.017 0.000 1.028 141 T CA -0.540 61.573 62.100 0.022 0.000 1.005 141 T CB 1.780 70.664 68.868 0.026 0.000 1.157 141 T HN 0.800 nan 8.240 nan 0.000 0.550 142 A N 1.040 123.872 122.820 0.020 0.000 2.296 142 A HA 0.425 4.745 4.320 -0.000 0.000 0.264 142 A C 1.635 179.227 177.584 0.013 0.000 1.097 142 A CA -0.709 51.337 52.037 0.015 0.000 0.811 142 A CB 0.236 19.247 19.000 0.019 0.000 1.072 142 A HN 0.920 nan 8.150 nan 0.000 0.495 143 K N 1.136 121.542 120.400 0.009 0.000 2.001 143 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 143 K C 1.252 177.857 176.600 0.008 0.000 1.048 143 K CA 1.549 57.840 56.287 0.006 0.000 0.932 143 K CB -0.883 31.619 32.500 0.003 0.000 0.715 143 K HN 0.681 nan 8.250 nan 0.000 0.437 144 G N 1.490 110.295 108.800 0.009 0.000 3.353 144 G HA2 0.375 4.334 3.960 -0.000 0.000 0.247 144 G HA3 0.375 4.334 3.960 -0.000 0.000 0.247 144 G C -0.465 174.444 174.900 0.014 0.000 1.025 144 G CA 0.069 45.175 45.100 0.010 0.000 1.863 144 G HN 0.475 nan 8.290 nan 0.000 0.635 145 A N -0.496 122.334 122.820 0.016 0.000 2.480 145 A HA 0.711 5.031 4.320 -0.000 0.000 0.289 145 A C 0.499 178.097 177.584 0.023 0.000 1.044 145 A CA 0.172 52.223 52.037 0.023 0.000 0.761 145 A CB 1.034 20.050 19.000 0.028 0.000 1.289 145 A HN 0.791 nan 8.150 nan 0.000 0.401 146 A N 1.818 124.653 122.820 0.025 0.000 2.132 146 A HA 0.526 4.846 4.320 -0.000 0.000 0.213 146 A C 0.382 177.985 177.584 0.031 0.000 1.154 146 A CA 1.524 53.576 52.037 0.025 0.000 0.753 146 A CB -0.406 18.608 19.000 0.023 0.000 0.826 146 A HN 1.699 nan 8.150 nan 0.000 0.469 147 L N -5.152 116.094 121.223 0.039 0.000 2.710 147 L HA 0.771 5.110 4.340 -0.000 0.000 0.260 147 L C -0.315 176.588 176.870 0.055 0.000 0.993 147 L CA -1.319 53.548 54.840 0.045 0.000 0.877 147 L CB 0.796 42.884 42.059 0.049 0.000 1.461 147 L HN 0.038 nan 8.230 nan 0.000 0.413 148 A N 0.952 123.805 122.820 0.056 0.000 2.454 148 A HA 0.739 5.059 4.320 -0.000 0.000 0.260 148 A C 0.410 178.043 177.584 0.080 0.000 1.106 148 A CA 0.550 52.626 52.037 0.065 0.000 0.780 148 A CB -0.222 18.809 19.000 0.052 0.000 1.044 148 A HN 1.213 nan 8.150 nan 0.000 0.498 149 S N 1.163 116.928 115.700 0.109 0.000 2.709 149 S HA 0.912 5.381 4.470 -0.000 0.000 0.302 149 S C -0.358 174.340 174.600 0.162 0.000 1.127 149 S CA -0.151 58.130 58.200 0.136 0.000 0.905 149 S CB 1.798 65.091 63.200 0.154 0.000 1.151 149 S HN 2.009 nan 8.310 nan 0.000 0.510 150 A N 0.638 123.562 122.820 0.174 0.000 2.413 150 A HA 0.951 5.271 4.320 -0.000 0.000 0.307 150 A C -0.852 176.891 177.584 0.264 0.000 1.087 150 A CA -0.941 51.171 52.037 0.124 0.000 0.750 150 A CB 0.803 19.813 19.000 0.017 0.000 1.296 150 A HN 1.612 nan 8.150 nan 0.000 0.423 151 F N -1.579 118.401 119.950 0.050 0.000 2.715 151 F HA 0.914 5.441 4.527 -0.001 0.000 0.318 151 F C -1.797 173.982 175.800 -0.035 0.000 1.141 151 F CA -1.721 56.364 58.000 0.141 0.000 0.950 151 F CB 1.163 40.249 39.000 0.143 0.000 1.374 151 F HN 0.361 nan 8.300 nan 0.000 0.477 152 F N 2.104 122.178 119.950 0.207 0.000 2.561 152 F HA 0.555 5.082 4.527 -0.000 0.000 0.313 152 F C -0.816 175.043 175.800 0.098 0.000 1.126 152 F CA -1.016 56.959 58.000 -0.042 0.000 0.918 152 F CB 2.034 40.821 39.000 -0.355 0.000 1.199 152 F HN 0.256 nan 8.300 nan 0.000 0.444 153 I N 5.415 126.077 120.570 0.153 0.000 2.337 153 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 153 I C -0.242 175.872 176.117 -0.004 0.000 1.046 153 I CA -0.428 60.874 61.300 0.003 0.000 1.324 153 I CB 0.466 38.207 38.000 -0.432 0.000 1.409 153 I HN 0.284 nan 8.210 nan 0.000 0.494 154 I N 5.552 126.077 120.570 -0.076 0.000 2.330 154 I HA 0.244 4.413 4.170 -0.000 0.000 0.289 154 I C 0.247 176.388 176.117 0.040 0.000 1.001 154 I CA -0.307 60.909 61.300 -0.139 0.000 1.193 154 I CB 1.230 38.903 38.000 -0.545 0.000 1.345 154 I HN 0.414 nan 8.210 nan 0.000 0.461 155 S N 5.865 121.595 115.700 0.051 0.000 2.461 155 S HA 0.463 4.932 4.470 -0.000 0.000 0.322 155 S C 0.069 174.734 174.600 0.108 0.000 1.063 155 S CA -0.585 57.684 58.200 0.115 0.000 1.120 155 S CB 1.306 64.602 63.200 0.159 0.000 0.968 155 S HN 0.332 nan 8.310 nan 0.000 0.467 156 V N 6.324 126.338 119.914 0.168 0.000 2.432 156 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 156 V C -1.148 175.018 176.094 0.120 0.000 1.043 156 V CA -1.674 60.720 62.300 0.156 0.000 0.925 156 V CB 0.741 32.713 31.823 0.250 0.000 0.985 156 V HN 0.569 nan 8.190 nan 0.000 0.466 157 P HA -0.127 nan 4.420 nan 0.000 0.203 157 P C 0.058 177.389 177.300 0.050 0.000 0.968 157 P CA 0.909 64.046 63.100 0.061 0.000 0.904 157 P CB 0.163 31.892 31.700 0.049 0.000 0.646 158 D N -0.208 120.216 120.400 0.040 0.000 2.374 158 D HA 0.239 4.878 4.640 -0.000 0.000 0.240 158 D C -0.428 175.880 176.300 0.013 0.000 1.229 158 D CA 0.287 54.298 54.000 0.019 0.000 0.895 158 D CB -0.416 40.393 40.800 0.014 0.000 1.046 158 D HN 0.089 nan 8.370 nan 0.000 0.498 159 C N 3.936 123.230 119.300 -0.010 0.000 2.832 159 C HA 0.145 4.605 4.460 -0.000 0.000 0.383 159 C C 0.209 175.120 174.990 -0.131 0.000 1.046 159 C CA -0.668 58.327 59.018 -0.038 0.000 1.242 159 C CB 1.008 28.820 27.740 0.120 0.000 1.693 159 C HN 0.623 nan 8.230 nan 0.000 0.497 160 E N 4.550 124.527 120.200 -0.372 0.000 2.405 160 E HA 0.196 4.545 4.350 -0.000 0.000 0.214 160 E C -1.009 175.362 176.600 -0.383 0.000 1.101 160 E CA -0.029 56.168 56.400 -0.338 0.000 1.254 160 E CB -0.091 29.427 29.700 -0.304 0.000 1.240 160 E HN 0.815 nan 8.360 nan 0.000 0.439 161 Y N -0.862 119.504 120.300 0.111 0.000 2.659 161 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 161 Y C 1.477 177.334 175.900 -0.072 0.000 1.064 161 Y CA -0.572 57.617 58.100 0.147 0.000 1.141 161 Y CB 1.248 39.929 38.460 0.369 0.000 1.316 161 Y HN 0.180 nan 8.280 nan 0.000 0.509 162 G N 0.607 109.364 108.800 -0.072 0.000 2.581 162 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.291 162 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.291 162 G C 0.098 174.803 174.900 -0.325 0.000 1.277 162 G CA 0.241 44.905 45.100 -0.727 0.000 0.959 162 G HN 0.778 nan 8.290 nan 0.000 0.554 163 S N 0.951 116.462 115.700 -0.316 0.000 3.700 163 S HA 0.409 4.879 4.470 -0.000 0.000 0.192 163 S C 0.513 175.069 174.600 -0.073 0.000 1.430 163 S CA 1.141 59.299 58.200 -0.070 0.000 0.999 163 S CB -0.734 62.554 63.200 0.146 0.000 1.411 163 S HN 1.315 nan 8.310 nan 0.000 0.491 164 D N 1.902 122.259 120.400 -0.071 0.000 2.760 164 D HA -0.158 4.482 4.640 -0.000 0.000 0.244 164 D C 0.854 177.135 176.300 -0.032 0.000 1.096 164 D CA 1.386 55.364 54.000 -0.037 0.000 0.716 164 D CB -1.454 39.338 40.800 -0.013 0.000 1.075 164 D HN 1.080 nan 8.370 nan 0.000 0.434 165 G N -0.520 108.249 108.800 -0.052 0.000 2.168 165 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 165 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 165 G C 0.469 175.378 174.900 0.016 0.000 0.977 165 G CA 0.922 46.046 45.100 0.040 0.000 0.659 165 G HN 0.696 nan 8.290 nan 0.000 0.533 166 T N 0.302 114.757 114.554 -0.165 0.000 2.829 166 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 166 T C -0.654 173.894 174.700 -0.253 0.000 0.990 166 T CA -0.039 62.005 62.100 -0.092 0.000 1.028 166 T CB 1.355 70.192 68.868 -0.052 0.000 0.951 166 T HN 0.252 nan 8.240 nan 0.000 0.460 167 F N 1.174 121.160 119.950 0.060 0.000 2.613 167 F HA 0.566 5.092 4.527 -0.000 0.000 0.310 167 F C -0.564 175.330 175.800 0.156 0.000 1.085 167 F CA -1.177 56.885 58.000 0.103 0.000 0.945 167 F CB 1.673 40.654 39.000 -0.030 0.000 1.298 167 F HN 0.332 nan 8.300 nan 0.000 0.455 168 L N 2.817 124.341 121.223 0.501 0.000 2.282 168 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 168 L C -1.453 175.819 176.870 0.670 0.000 1.033 168 L CA -0.454 54.661 54.840 0.457 0.000 0.807 168 L CB 0.435 42.708 42.059 0.357 0.000 1.209 168 L HN 0.362 nan 8.230 nan 0.000 0.423 169 F N 4.092 124.277 119.950 0.391 0.000 2.408 169 F HA 0.758 5.284 4.527 -0.000 0.000 0.344 169 F C 0.492 176.601 175.800 0.514 0.000 1.112 169 F CA -1.071 57.253 58.000 0.541 0.000 1.096 169 F CB 1.469 40.784 39.000 0.524 0.000 1.129 169 F HN 0.535 nan 8.300 nan 0.000 0.486 170 A N 2.310 125.531 122.820 0.668 0.000 2.589 170 A HA 0.451 4.770 4.320 -0.000 0.000 0.296 170 A C -1.485 176.367 177.584 0.447 0.000 1.062 170 A CA -0.826 51.514 52.037 0.505 0.000 0.686 170 A CB 1.502 20.725 19.000 0.371 0.000 1.282 170 A HN 0.557 nan 8.150 nan 0.000 0.404 171 D N 0.856 121.466 120.400 0.349 0.000 2.264 171 D HA 0.473 5.113 4.640 -0.000 0.000 0.250 171 D C 0.176 176.650 176.300 0.289 0.000 1.113 171 D CA 0.201 54.386 54.000 0.307 0.000 0.871 171 D CB 1.427 42.358 40.800 0.217 0.000 1.167 171 D HN 0.224 nan 8.370 nan 0.000 0.447 172 S N 1.673 117.561 115.700 0.314 0.000 2.730 172 S HA 0.305 4.775 4.470 -0.000 0.000 0.244 172 S C 0.848 175.603 174.600 0.258 0.000 1.022 172 S CA -0.152 58.186 58.200 0.229 0.000 1.014 172 S CB 1.234 64.551 63.200 0.194 0.000 0.963 172 S HN 0.668 nan 8.310 nan 0.000 0.540 173 G N 0.979 109.932 108.800 0.256 0.000 2.682 173 G HA2 0.213 4.172 3.960 -0.000 0.000 0.200 173 G HA3 0.213 4.172 3.960 -0.000 0.000 0.200 173 G C 0.958 175.940 174.900 0.137 0.000 1.179 173 G CA 0.217 45.451 45.100 0.224 0.000 0.718 173 G HN 0.327 nan 8.290 nan 0.000 0.685 174 M N 0.671 120.341 119.600 0.117 0.000 2.553 174 M HA 0.328 4.808 4.480 -0.000 0.000 0.255 174 M C -0.013 176.337 176.300 0.085 0.000 1.181 174 M CA 0.767 56.119 55.300 0.087 0.000 1.210 174 M CB 0.677 33.322 32.600 0.075 0.000 1.280 174 M HN -0.113 nan 8.290 nan 0.000 0.495 175 V N 2.750 122.721 119.914 0.096 0.000 2.356 175 V HA 0.077 4.197 4.120 -0.000 0.000 0.258 175 V C 0.588 176.729 176.094 0.079 0.000 1.065 175 V CA -0.094 62.257 62.300 0.084 0.000 0.935 175 V CB 0.014 31.890 31.823 0.089 0.000 1.061 175 V HN 0.498 nan 8.190 nan 0.000 0.484 176 E N 3.723 123.962 120.200 0.065 0.000 2.017 176 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 176 E C 0.511 177.144 176.600 0.055 0.000 0.997 176 E CA 1.151 57.586 56.400 0.057 0.000 0.804 176 E CB 0.127 29.855 29.700 0.048 0.000 0.757 176 E HN 0.579 nan 8.360 nan 0.000 0.448 177 M N 1.888 121.518 119.600 0.051 0.000 2.182 177 M HA 0.264 4.744 4.480 -0.000 0.000 0.285 177 M C -2.521 173.808 176.300 0.048 0.000 0.956 177 M CA -1.800 53.528 55.300 0.047 0.000 0.878 177 M CB 1.829 34.452 32.600 0.038 0.000 1.373 177 M HN -0.123 nan 8.290 nan 0.000 0.393 178 P HA 0.160 nan 4.420 nan 0.000 0.276 178 P C -0.282 177.043 177.300 0.042 0.000 1.230 178 P CA -0.062 63.070 63.100 0.053 0.000 0.776 178 P CB 0.869 32.609 31.700 0.066 0.000 0.888 179 S N 1.571 117.292 115.700 0.036 0.000 2.634 179 S HA 0.119 4.589 4.470 -0.000 0.000 0.261 179 S C 1.447 176.062 174.600 0.025 0.000 1.271 179 S CA -0.673 57.544 58.200 0.028 0.000 0.985 179 S CB 0.192 63.407 63.200 0.024 0.000 0.968 179 S HN 0.189 nan 8.310 nan 0.000 0.568 180 V N 1.853 121.778 119.914 0.018 0.000 2.343 180 V HA -0.176 3.943 4.120 -0.000 0.000 0.247 180 V C 2.578 178.679 176.094 0.012 0.000 1.051 180 V CA 2.480 64.787 62.300 0.012 0.000 1.036 180 V CB -1.452 30.374 31.823 0.005 0.000 0.654 180 V HN 0.908 nan 8.190 nan 0.000 0.451 181 E N 0.411 120.619 120.200 0.013 0.000 2.049 181 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 181 E C 1.884 178.496 176.600 0.020 0.000 1.007 181 E CA 1.766 58.174 56.400 0.014 0.000 0.809 181 E CB -0.561 29.147 29.700 0.014 0.000 0.749 181 E HN 0.589 nan 8.360 nan 0.000 0.450 182 D N 0.213 120.628 120.400 0.026 0.000 2.178 182 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 182 D C 1.996 178.319 176.300 0.039 0.000 0.980 182 D CA 0.817 54.838 54.000 0.035 0.000 0.842 182 D CB -0.153 40.672 40.800 0.041 0.000 0.948 182 D HN 0.064 nan 8.370 nan 0.000 0.472 183 V N 1.436 121.370 119.914 0.034 0.000 2.379 183 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 183 V C 2.575 178.684 176.094 0.023 0.000 1.044 183 V CA 1.561 63.882 62.300 0.035 0.000 1.036 183 V CB -0.649 31.190 31.823 0.026 0.000 0.664 183 V HN 0.166 nan 8.190 nan 0.000 0.453 184 A N 0.263 123.092 122.820 0.014 0.000 1.883 184 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 184 A C 2.104 179.694 177.584 0.011 0.000 1.186 184 A CA 2.193 54.233 52.037 0.005 0.000 0.624 184 A CB -0.794 18.208 19.000 0.002 0.000 0.822 184 A HN 0.629 nan 8.150 nan 0.000 0.444 185 N N -0.048 118.663 118.700 0.019 0.000 2.104 185 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 185 N C 1.676 177.205 175.510 0.032 0.000 1.024 185 N CA 1.683 54.747 53.050 0.023 0.000 0.853 185 N CB -0.326 38.177 38.487 0.027 0.000 1.008 185 N HN 0.355 nan 8.380 nan 0.000 0.424 186 I N 1.746 122.343 120.570 0.045 0.000 2.194 186 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 186 I C 2.553 178.698 176.117 0.046 0.000 1.093 186 I CA 0.807 62.144 61.300 0.063 0.000 1.355 186 I CB -1.725 36.328 38.000 0.088 0.000 1.046 186 I HN 0.042 nan 8.210 nan 0.000 0.413 187 A N 0.819 123.654 122.820 0.026 0.000 1.845 187 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 187 A C 2.598 180.183 177.584 0.002 0.000 1.195 187 A CA 2.180 54.221 52.037 0.008 0.000 0.616 187 A CB -1.122 17.873 19.000 -0.009 0.000 0.832 187 A HN 0.221 nan 8.150 nan 0.000 0.443 188 V N 0.971 120.887 119.914 0.003 0.000 2.231 188 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 188 V C 2.458 178.553 176.094 0.002 0.000 1.054 188 V CA 2.121 64.422 62.300 0.001 0.000 1.015 188 V CB -0.743 31.082 31.823 0.004 0.000 0.638 188 V HN 0.566 nan 8.190 nan 0.000 0.444 189 I N 0.234 120.809 120.570 0.009 0.000 2.399 189 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 189 I C 2.388 178.490 176.117 -0.026 0.000 1.146 189 I CA 1.729 63.032 61.300 0.005 0.000 1.412 189 I CB -1.338 36.677 38.000 0.025 0.000 1.076 189 I HN 0.323 nan 8.210 nan 0.000 0.432 190 S N 0.785 116.469 115.700 -0.027 0.000 2.446 190 S HA 0.113 4.583 4.470 -0.000 0.000 0.225 190 S C 2.265 176.842 174.600 -0.038 0.000 1.016 190 S CA 0.794 58.947 58.200 -0.078 0.000 0.943 190 S CB 0.029 63.217 63.200 -0.020 0.000 0.786 190 S HN 0.525 nan 8.310 nan 0.000 0.508 191 A N 2.531 125.345 122.820 -0.010 0.000 1.908 191 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 191 A C 2.042 179.656 177.584 0.049 0.000 1.181 191 A CA 1.286 53.330 52.037 0.011 0.000 0.627 191 A CB -0.311 18.683 19.000 -0.009 0.000 0.818 191 A HN 0.256 nan 8.150 nan 0.000 0.445 192 K N -0.571 119.838 120.400 0.016 0.000 2.155 192 K HA -0.050 4.269 4.320 -0.000 0.000 0.203 192 K C 1.993 178.595 176.600 0.003 0.000 1.052 192 K CA 1.572 57.870 56.287 0.017 0.000 0.948 192 K CB -0.861 31.644 32.500 0.007 0.000 0.728 192 K HN 0.502 nan 8.250 nan 0.000 0.448 193 T N 1.484 116.005 114.554 -0.055 0.000 2.777 193 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 193 T C 1.580 176.239 174.700 -0.068 0.000 1.040 193 T CA 0.911 62.931 62.100 -0.134 0.000 1.141 193 T CB -0.361 68.238 68.868 -0.450 0.000 0.868 193 T HN 0.157 nan 8.240 nan 0.000 0.444 194 F N 1.976 121.834 119.950 -0.152 0.000 2.043 194 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 194 F C 2.485 178.266 175.800 -0.032 0.000 1.121 194 F CA 2.085 60.037 58.000 -0.081 0.000 1.199 194 F CB -0.334 38.630 39.000 -0.059 0.000 0.968 194 F HN 0.176 nan 8.300 nan 0.000 0.478 195 E N 0.149 120.474 120.200 0.207 0.000 2.065 195 E HA -0.327 4.022 4.350 -0.000 0.000 0.201 195 E C 2.173 178.764 176.600 -0.014 0.000 1.016 195 E CA 1.965 58.430 56.400 0.108 0.000 0.818 195 E CB -0.564 29.199 29.700 0.104 0.000 0.749 195 E HN 0.441 nan 8.360 nan 0.000 0.453 196 L N 0.287 121.503 121.223 -0.012 0.000 2.012 196 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 196 L C 2.097 178.945 176.870 -0.036 0.000 1.073 196 L CA 1.752 56.581 54.840 -0.019 0.000 0.748 196 L CB -0.176 41.882 42.059 -0.002 0.000 0.891 196 L HN 0.281 nan 8.230 nan 0.000 0.431 197 L N -2.535 118.660 121.223 -0.047 0.000 2.357 197 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 197 L C 1.942 178.827 176.870 0.024 0.000 1.075 197 L CA 0.192 55.057 54.840 0.042 0.000 0.830 197 L CB -0.115 42.067 42.059 0.204 0.000 0.996 197 L HN 0.021 nan 8.230 nan 0.000 0.467 198 V N -1.545 118.208 119.914 -0.267 0.000 3.307 198 V HA 0.044 4.164 4.120 -0.000 0.000 0.253 198 V C 0.577 176.509 176.094 -0.271 0.000 1.149 198 V CA 0.143 62.220 62.300 -0.372 0.000 1.112 198 V CB -0.254 30.966 31.823 -1.005 0.000 0.777 198 V HN 0.504 nan 8.190 nan 0.000 0.464 199 Q N 0.830 120.495 119.800 -0.224 0.000 2.459 199 Q HA -0.200 4.140 4.340 -0.000 0.000 0.322 199 Q C -0.506 175.466 176.000 -0.047 0.000 1.427 199 Q CA 0.941 56.686 55.803 -0.097 0.000 0.861 199 Q CB -0.957 27.741 28.738 -0.066 0.000 1.137 199 Q HN 0.653 nan 8.270 nan 0.000 0.394 200 D N -1.531 118.875 120.400 0.009 0.000 2.615 200 D HA 0.376 5.016 4.640 -0.000 0.000 0.267 200 D C -0.866 175.635 176.300 0.335 0.000 1.236 200 D CA -0.621 53.480 54.000 0.169 0.000 0.839 200 D CB 1.838 42.769 40.800 0.219 0.000 1.380 200 D HN -0.058 nan 8.370 nan 0.000 0.433 201 V N 3.323 123.367 119.914 0.216 0.000 2.446 201 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 201 V C -1.822 174.299 176.094 0.045 0.000 1.030 201 V CA -0.735 61.641 62.300 0.127 0.000 1.033 201 V CB 0.614 32.467 31.823 0.051 0.000 0.993 201 V HN 0.359 nan 8.190 nan 0.000 0.477 202 P HA 0.313 nan 4.420 nan 0.000 0.282 202 P C -0.835 176.310 177.300 -0.257 0.000 1.262 202 P CA -0.677 62.175 63.100 -0.412 0.000 0.773 202 P CB 0.921 32.482 31.700 -0.231 0.000 0.879 203 K N 2.780 122.997 120.400 -0.304 0.000 2.404 203 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 203 K C -0.799 175.720 176.600 -0.136 0.000 1.026 203 K CA -0.629 55.563 56.287 -0.157 0.000 0.951 203 K CB 0.758 33.199 32.500 -0.098 0.000 1.203 203 K HN 0.168 nan 8.250 nan 0.000 0.446 204 V N 2.688 122.542 119.914 -0.100 0.000 2.406 204 V HA 0.519 4.639 4.120 -0.000 0.000 0.272 204 V C 0.084 176.153 176.094 -0.041 0.000 1.043 204 V CA -1.064 61.196 62.300 -0.066 0.000 0.915 204 V CB 1.165 32.949 31.823 -0.065 0.000 0.988 204 V HN 0.744 nan 8.190 nan 0.000 0.466 205 A N 7.343 130.156 122.820 -0.012 0.000 2.249 205 A HA 0.717 5.036 4.320 -0.000 0.000 0.314 205 A C 0.008 177.490 177.584 -0.170 0.000 1.290 205 A CA -0.627 51.365 52.037 -0.076 0.000 0.893 205 A CB 0.326 19.290 19.000 -0.061 0.000 1.165 205 A HN 0.703 nan 8.150 nan 0.000 0.530 206 M N 4.255 123.757 119.600 -0.163 0.000 2.264 206 M HA 0.232 4.712 4.480 -0.000 0.000 0.340 206 M C -0.266 175.887 176.300 -0.245 0.000 1.420 206 M CA 0.274 55.463 55.300 -0.185 0.000 1.254 206 M CB -0.740 31.786 32.600 -0.124 0.000 1.575 206 M HN 0.530 nan 8.290 nan 0.000 0.452 207 L N 1.433 122.444 121.223 -0.353 0.000 2.466 207 L HA 0.541 4.881 4.340 -0.000 0.000 0.257 207 L C 0.781 177.504 176.870 -0.245 0.000 1.189 207 L CA -0.011 54.594 54.840 -0.393 0.000 0.813 207 L CB 1.236 42.913 42.059 -0.638 0.000 1.118 207 L HN 0.791 nan 8.230 nan 0.000 0.471 208 S N -1.631 113.940 115.700 -0.216 0.000 2.611 208 S HA 0.186 4.656 4.470 -0.000 0.000 0.270 208 S C 0.031 174.562 174.600 -0.115 0.000 1.131 208 S CA -0.643 57.453 58.200 -0.173 0.000 0.826 208 S CB 0.533 63.567 63.200 -0.277 0.000 1.095 208 S HN 0.509 nan 8.310 nan 0.000 0.461 209 Y N 0.776 121.031 120.300 -0.074 0.000 2.509 209 Y HA 0.450 4.999 4.550 -0.001 0.000 0.293 209 Y C 1.026 176.887 175.900 -0.065 0.000 1.133 209 Y CA 0.645 58.706 58.100 -0.066 0.000 1.283 209 Y CB -0.418 38.013 38.460 -0.047 0.000 1.001 209 Y HN 0.337 nan 8.280 nan 0.000 0.555 210 S N 0.209 115.580 115.700 -0.548 0.000 2.646 210 S HA 0.583 5.052 4.470 -0.000 0.000 0.276 210 S C -0.462 173.998 174.600 -0.234 0.000 1.222 210 S CA -0.458 57.492 58.200 -0.416 0.000 1.014 210 S CB 0.946 63.792 63.200 -0.589 0.000 0.991 210 S HN 0.335 nan 8.310 nan 0.000 0.533 211 T N 4.872 119.333 114.554 -0.155 0.000 2.879 211 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 211 T C -1.162 173.478 174.700 -0.100 0.000 0.993 211 T CA -0.863 61.164 62.100 -0.122 0.000 0.975 211 T CB 1.203 70.017 68.868 -0.091 0.000 0.981 211 T HN 0.660 nan 8.240 nan 0.000 0.439 212 K N 2.073 122.414 120.400 -0.097 0.000 3.903 212 K HA -0.235 4.085 4.320 -0.000 0.000 0.275 212 K C 1.086 177.645 176.600 -0.070 0.000 0.825 212 K CA 1.051 57.292 56.287 -0.077 0.000 0.684 212 K CB -1.937 30.528 32.500 -0.059 0.000 1.707 212 K HN 1.423 nan 8.250 nan 0.000 0.435 213 G N -0.002 108.747 108.800 -0.085 0.000 2.176 213 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.252 213 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.252 213 G C 0.894 175.761 174.900 -0.055 0.000 1.024 213 G CA 0.915 45.973 45.100 -0.069 0.000 0.755 213 G HN 0.721 nan 8.290 nan 0.000 0.507 214 S N -1.725 113.937 115.700 -0.064 0.000 2.447 214 S HA 0.555 5.024 4.470 -0.000 0.000 0.233 214 S C 1.223 175.817 174.600 -0.011 0.000 1.006 214 S CA 1.562 59.742 58.200 -0.035 0.000 0.957 214 S CB 0.291 63.470 63.200 -0.034 0.000 0.773 214 S HN 2.060 nan 8.310 nan 0.000 0.507 215 A N 0.186 122.986 122.820 -0.034 0.000 2.569 215 A HA 0.828 5.147 4.320 -0.000 0.000 0.290 215 A C -1.040 176.531 177.584 -0.023 0.000 1.136 215 A CA -0.922 51.130 52.037 0.025 0.000 0.710 215 A CB 1.418 20.531 19.000 0.189 0.000 1.303 215 A HN 0.194 nan 8.150 nan 0.000 0.413 216 K N 0.280 120.701 120.400 0.035 0.000 2.535 216 K HA 0.640 4.960 4.320 -0.000 0.000 0.250 216 K C -1.056 175.579 176.600 0.058 0.000 0.948 216 K CA 0.036 56.330 56.287 0.012 0.000 0.796 216 K CB 1.851 34.353 32.500 0.003 0.000 1.216 216 K HN 1.215 nan 8.250 nan 0.000 0.432 217 S N 1.365 117.096 115.700 0.051 0.000 2.661 217 S HA 0.263 4.733 4.470 -0.000 0.000 0.268 217 S C 0.562 175.189 174.600 0.044 0.000 1.162 217 S CA -0.990 57.254 58.200 0.074 0.000 0.817 217 S CB 1.371 64.665 63.200 0.158 0.000 1.141 217 S HN 0.613 nan 8.310 nan 0.000 0.477 218 K N -0.021 120.405 120.400 0.044 0.000 2.077 218 K HA -0.148 4.172 4.320 -0.000 0.000 0.213 218 K C 1.854 178.474 176.600 0.033 0.000 1.051 218 K CA 2.206 58.511 56.287 0.032 0.000 0.929 218 K CB -0.777 31.742 32.500 0.032 0.000 0.715 218 K HN 0.601 nan 8.250 nan 0.000 0.451 219 L N -0.124 121.139 121.223 0.067 0.000 1.970 219 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 219 L C 2.570 179.438 176.870 -0.002 0.000 1.071 219 L CA 1.825 56.708 54.840 0.071 0.000 0.751 219 L CB -0.870 41.303 42.059 0.190 0.000 0.889 219 L HN 0.290 nan 8.230 nan 0.000 0.432 220 T N -0.512 114.005 114.554 -0.062 0.000 2.624 220 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 220 T C 1.736 176.379 174.700 -0.094 0.000 1.041 220 T CA 1.903 63.905 62.100 -0.164 0.000 1.159 220 T CB -0.257 68.479 68.868 -0.220 0.000 0.863 220 T HN 0.385 nan 8.240 nan 0.000 0.434 221 E N 0.735 120.903 120.200 -0.052 0.000 2.118 221 E HA -0.077 4.272 4.350 -0.000 0.000 0.195 221 E C 2.515 179.097 176.600 -0.030 0.000 0.992 221 E CA 0.919 57.297 56.400 -0.037 0.000 0.804 221 E CB -0.259 29.429 29.700 -0.019 0.000 0.741 221 E HN 0.492 nan 8.360 nan 0.000 0.458 222 A N 0.838 123.645 122.820 -0.021 0.000 1.873 222 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 222 A C 2.415 179.983 177.584 -0.027 0.000 1.193 222 A CA 2.227 54.256 52.037 -0.015 0.000 0.629 222 A CB -1.087 17.913 19.000 -0.000 0.000 0.826 222 A HN 0.208 nan 8.150 nan 0.000 0.447 223 T N 0.370 114.897 114.554 -0.045 0.000 2.674 223 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 223 T C 1.840 176.501 174.700 -0.066 0.000 1.039 223 T CA 1.288 63.350 62.100 -0.063 0.000 1.150 223 T CB -0.354 68.456 68.868 -0.097 0.000 0.864 223 T HN 0.307 nan 8.240 nan 0.000 0.427 224 I N 1.716 122.242 120.570 -0.072 0.000 2.121 224 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 224 I C 2.858 178.947 176.117 -0.047 0.000 1.047 224 I CA 2.020 63.282 61.300 -0.064 0.000 1.308 224 I CB -1.420 36.545 38.000 -0.058 0.000 1.015 224 I HN 0.234 nan 8.210 nan 0.000 0.410 225 A N -0.131 122.667 122.820 -0.037 0.000 1.855 225 A HA -0.177 4.142 4.320 -0.000 0.000 0.215 225 A C 2.542 180.111 177.584 -0.024 0.000 1.191 225 A CA 2.088 54.110 52.037 -0.026 0.000 0.613 225 A CB -0.897 18.091 19.000 -0.019 0.000 0.829 225 A HN 0.429 nan 8.150 nan 0.000 0.442 226 S N -0.402 115.283 115.700 -0.025 0.000 2.387 226 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 226 S C 2.050 176.634 174.600 -0.028 0.000 1.035 226 S CA 1.838 60.025 58.200 -0.022 0.000 1.014 226 S CB -0.584 62.604 63.200 -0.020 0.000 0.836 226 S HN 0.724 nan 8.310 nan 0.000 0.466 227 T N 2.049 116.580 114.554 -0.040 0.000 2.607 227 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 227 T C 1.752 176.432 174.700 -0.033 0.000 1.049 227 T CA 1.292 63.365 62.100 -0.044 0.000 1.162 227 T CB -0.239 68.596 68.868 -0.055 0.000 0.863 227 T HN 0.418 nan 8.240 nan 0.000 0.424 228 K N 0.281 120.663 120.400 -0.031 0.000 2.288 228 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 228 K C 2.097 178.686 176.600 -0.018 0.000 1.048 228 K CA 0.348 56.620 56.287 -0.025 0.000 0.956 228 K CB -0.191 32.294 32.500 -0.024 0.000 0.746 228 K HN 0.127 nan 8.250 nan 0.000 0.461 229 L N 1.182 122.395 121.223 -0.017 0.000 2.027 229 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 229 L C 2.188 179.052 176.870 -0.011 0.000 1.074 229 L CA 1.731 56.564 54.840 -0.011 0.000 0.745 229 L CB -0.840 41.214 42.059 -0.008 0.000 0.898 229 L HN 0.075 nan 8.230 nan 0.000 0.433 230 A N -1.073 121.739 122.820 -0.013 0.000 1.908 230 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 230 A C 2.180 179.756 177.584 -0.014 0.000 1.181 230 A CA 1.872 53.901 52.037 -0.013 0.000 0.627 230 A CB -0.645 18.345 19.000 -0.017 0.000 0.818 230 A HN 0.664 nan 8.150 nan 0.000 0.445 231 Q N -0.738 119.052 119.800 -0.018 0.000 2.234 231 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 231 Q C 1.882 177.874 176.000 -0.013 0.000 0.980 231 Q CA 1.434 57.227 55.803 -0.018 0.000 0.869 231 Q CB -0.050 28.675 28.738 -0.021 0.000 0.912 231 Q HN 0.676 nan 8.270 nan 0.000 0.436 232 E N 0.381 120.574 120.200 -0.011 0.000 2.042 232 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 232 E C 2.182 178.778 176.600 -0.006 0.000 0.974 232 E CA 0.527 56.922 56.400 -0.008 0.000 0.806 232 E CB -0.144 29.551 29.700 -0.008 0.000 0.769 232 E HN 0.353 nan 8.360 nan 0.000 0.451 233 L N 0.445 121.665 121.223 -0.005 0.000 2.089 233 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 233 L C 1.172 178.040 176.870 -0.003 0.000 1.079 233 L CA 1.272 56.111 54.840 -0.003 0.000 0.758 233 L CB -0.504 41.555 42.059 -0.001 0.000 0.891 233 L HN -0.027 nan 8.230 nan 0.000 0.433 234 A N -1.198 121.619 122.820 -0.006 0.000 2.745 234 A HA 0.511 4.831 4.320 -0.000 0.000 0.301 234 A C -2.066 175.513 177.584 -0.008 0.000 1.188 234 A CA -0.899 51.135 52.037 -0.006 0.000 0.746 234 A CB 0.702 19.699 19.000 -0.006 0.000 1.207 234 A HN -0.086 nan 8.150 nan 0.000 0.432 235 P HA -0.044 nan 4.420 nan 0.000 0.218 235 P C 0.583 177.878 177.300 -0.008 0.000 1.152 235 P CA 0.960 64.055 63.100 -0.008 0.000 0.826 235 P CB 0.338 32.034 31.700 -0.006 0.000 0.790 236 D N -0.413 119.984 120.400 -0.006 0.000 2.310 236 D HA -0.018 4.621 4.640 -0.000 0.000 0.212 236 D C 0.801 177.097 176.300 -0.006 0.000 0.965 236 D CA 0.751 54.748 54.000 -0.004 0.000 0.879 236 D CB -0.084 40.716 40.800 -0.001 0.000 0.921 236 D HN 0.271 nan 8.370 nan 0.000 0.510 237 I N 1.042 121.606 120.570 -0.009 0.000 2.331 237 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 237 I C 0.281 176.385 176.117 -0.022 0.000 0.998 237 I CA -0.881 60.410 61.300 -0.015 0.000 1.267 237 I CB 1.665 39.657 38.000 -0.015 0.000 1.386 237 I HN -0.212 nan 8.210 nan 0.000 0.476 238 A N 8.497 131.300 122.820 -0.028 0.000 2.396 238 A HA 0.675 4.994 4.320 -0.000 0.000 0.279 238 A C -0.325 177.235 177.584 -0.039 0.000 1.165 238 A CA 0.101 52.120 52.037 -0.030 0.000 0.824 238 A CB -0.256 18.727 19.000 -0.029 0.000 1.100 238 A HN 0.681 nan 8.150 nan 0.000 0.516 239 I N 2.239 122.787 120.570 -0.036 0.000 2.607 239 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 239 I C -1.256 174.835 176.117 -0.042 0.000 1.129 239 I CA -0.551 60.724 61.300 -0.041 0.000 1.042 239 I CB 2.561 40.539 38.000 -0.037 0.000 1.242 239 I HN 0.576 nan 8.210 nan 0.000 0.421 240 D N 3.191 123.561 120.400 -0.051 0.000 2.661 240 D HA 0.830 5.470 4.640 -0.000 0.000 0.228 240 D C -0.879 175.376 176.300 -0.076 0.000 1.210 240 D CA -0.099 53.867 54.000 -0.056 0.000 0.826 240 D CB 2.884 43.655 40.800 -0.050 0.000 1.542 240 D HN 0.796 nan 8.370 nan 0.000 0.447 241 G N 0.931 109.683 108.800 -0.079 0.000 2.579 241 G HA2 0.495 4.455 3.960 -0.000 0.000 0.292 241 G HA3 0.495 4.455 3.960 -0.000 0.000 0.292 241 G C -1.446 173.397 174.900 -0.095 0.000 1.484 241 G CA -0.852 44.188 45.100 -0.100 0.000 0.813 241 G HN 0.347 nan 8.290 nan 0.000 0.515 242 E N 0.036 120.166 120.200 -0.117 0.000 2.331 242 E HA 0.634 4.984 4.350 -0.000 0.000 0.272 242 E C -0.321 176.187 176.600 -0.154 0.000 1.036 242 E CA -0.417 55.892 56.400 -0.151 0.000 0.864 242 E CB 1.612 31.197 29.700 -0.191 0.000 1.035 242 E HN 0.394 nan 8.360 nan 0.000 0.408 243 L N 2.247 123.362 121.223 -0.179 0.000 2.385 243 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 243 L C 0.225 176.961 176.870 -0.223 0.000 0.990 243 L CA -1.032 53.699 54.840 -0.180 0.000 0.821 243 L CB 1.670 43.627 42.059 -0.171 0.000 1.279 243 L HN 0.446 nan 8.230 nan 0.000 0.412 244 Q N 0.582 120.272 119.800 -0.184 0.000 2.584 244 Q HA 0.054 4.394 4.340 -0.000 0.000 0.235 244 Q C 1.033 176.882 176.000 -0.251 0.000 1.079 244 Q CA -0.254 55.438 55.803 -0.185 0.000 0.977 244 Q CB 1.366 30.035 28.738 -0.115 0.000 1.293 244 Q HN 0.484 nan 8.270 nan 0.000 0.553 245 V N 1.383 121.123 119.914 -0.290 0.000 2.295 245 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 245 V C 1.848 177.827 176.094 -0.192 0.000 1.049 245 V CA 2.249 64.338 62.300 -0.352 0.000 1.024 245 V CB -0.741 30.891 31.823 -0.319 0.000 0.648 245 V HN 0.936 nan 8.190 nan 0.000 0.447 246 D N 1.349 121.665 120.400 -0.140 0.000 2.117 246 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 246 D C 2.026 178.271 176.300 -0.092 0.000 0.987 246 D CA 1.734 55.666 54.000 -0.113 0.000 0.829 246 D CB -0.427 40.327 40.800 -0.076 0.000 0.961 246 D HN 0.410 nan 8.370 nan 0.000 0.460 247 A N 1.054 123.823 122.820 -0.085 0.000 1.969 247 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 247 A C 2.445 179.995 177.584 -0.055 0.000 1.169 247 A CA 1.946 53.945 52.037 -0.063 0.000 0.635 247 A CB -0.695 18.263 19.000 -0.069 0.000 0.810 247 A HN 0.382 nan 8.150 nan 0.000 0.445 248 A N -0.199 122.573 122.820 -0.081 0.000 1.930 248 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 248 A C 1.875 179.503 177.584 0.073 0.000 1.175 248 A CA 1.566 53.585 52.037 -0.031 0.000 0.627 248 A CB -0.392 18.534 19.000 -0.123 0.000 0.815 248 A HN 0.531 nan 8.150 nan 0.000 0.443 249 I N -1.264 119.328 120.570 0.038 0.000 4.181 249 I HA 0.109 4.279 4.170 -0.000 0.000 0.331 249 I C -0.590 175.521 176.117 -0.010 0.000 1.312 249 I CA 0.107 61.440 61.300 0.055 0.000 1.146 249 I CB 0.912 38.898 38.000 -0.025 0.000 1.074 249 I HN -0.088 nan 8.210 nan 0.000 0.402 250 V N 3.194 123.083 119.914 -0.042 0.000 2.313 250 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 250 V C -1.576 174.551 176.094 0.056 0.000 1.017 250 V CA -1.258 61.055 62.300 0.023 0.000 0.823 250 V CB 1.092 32.901 31.823 -0.024 0.000 1.010 250 V HN -0.080 nan 8.190 nan 0.000 0.443 251 P HA -0.260 nan 4.420 nan 0.000 0.216 251 P C 1.795 179.122 177.300 0.046 0.000 1.167 251 P CA 1.565 64.704 63.100 0.065 0.000 0.914 251 P CB 0.278 32.024 31.700 0.076 0.000 0.793 252 K N -0.276 120.157 120.400 0.055 0.000 2.034 252 K HA -0.186 4.133 4.320 -0.000 0.000 0.214 252 K C 1.792 178.408 176.600 0.025 0.000 1.051 252 K CA 2.228 58.538 56.287 0.040 0.000 0.931 252 K CB -1.095 31.433 32.500 0.047 0.000 0.715 252 K HN -0.115 nan 8.250 nan 0.000 0.446 253 V N 1.254 121.181 119.914 0.022 0.000 2.237 253 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 253 V C 2.526 178.618 176.094 -0.003 0.000 1.046 253 V CA 2.088 64.390 62.300 0.005 0.000 1.007 253 V CB -1.182 30.636 31.823 -0.008 0.000 0.638 253 V HN 0.614 nan 8.190 nan 0.000 0.445 254 A N 0.292 123.110 122.820 -0.003 0.000 1.940 254 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 254 A C 2.395 179.976 177.584 -0.005 0.000 1.190 254 A CA 2.841 54.873 52.037 -0.008 0.000 0.647 254 A CB -1.074 17.927 19.000 0.001 0.000 0.821 254 A HN 0.726 nan 8.150 nan 0.000 0.457 255 A N -0.737 122.085 122.820 0.004 0.000 2.076 255 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 255 A C 2.390 179.974 177.584 -0.001 0.000 1.160 255 A CA 2.528 54.567 52.037 0.004 0.000 0.653 255 A CB -0.581 18.425 19.000 0.011 0.000 0.801 255 A HN 1.204 nan 8.150 nan 0.000 0.455 256 S N -1.863 113.835 115.700 -0.003 0.000 2.539 256 S HA 0.142 4.611 4.470 -0.000 0.000 0.226 256 S C 1.671 176.264 174.600 -0.011 0.000 1.054 256 S CA 0.483 58.680 58.200 -0.005 0.000 0.910 256 S CB -0.111 63.088 63.200 -0.002 0.000 0.818 256 S HN 0.490 nan 8.310 nan 0.000 0.490 257 K N 1.211 121.602 120.400 -0.016 0.000 2.228 257 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 257 K C 0.323 176.905 176.600 -0.030 0.000 1.051 257 K CA 0.856 57.128 56.287 -0.025 0.000 0.960 257 K CB 0.201 32.682 32.500 -0.032 0.000 0.743 257 K HN 0.428 nan 8.250 nan 0.000 0.458 258 A N 2.205 125.009 122.820 -0.026 0.000 3.158 258 A HA 0.316 4.636 4.320 -0.000 0.000 0.302 258 A C -2.813 174.759 177.584 -0.020 0.000 1.162 258 A CA -1.188 50.832 52.037 -0.029 0.000 0.824 258 A CB 0.359 19.337 19.000 -0.038 0.000 1.322 258 A HN -0.102 nan 8.150 nan 0.000 0.510 259 P HA 0.360 nan 4.420 nan 0.000 0.269 259 P C 1.089 178.382 177.300 -0.011 0.000 1.209 259 P CA 1.569 64.662 63.100 -0.011 0.000 0.776 259 P CB 0.764 32.459 31.700 -0.009 0.000 0.876 260 G N 1.158 109.953 108.800 -0.008 0.000 2.323 260 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.292 260 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.292 260 G C 0.301 175.195 174.900 -0.011 0.000 1.040 260 G CA 0.389 45.484 45.100 -0.008 0.000 0.942 260 G HN 0.752 nan 8.290 nan 0.000 0.506 261 S N -0.117 115.575 115.700 -0.012 0.000 2.585 261 S HA 0.689 5.159 4.470 -0.000 0.000 0.277 261 S C -0.326 174.266 174.600 -0.013 0.000 1.241 261 S CA -0.769 57.421 58.200 -0.017 0.000 1.041 261 S CB 1.436 64.623 63.200 -0.022 0.000 0.987 261 S HN 0.118 nan 8.310 nan 0.000 0.512 262 P HA 0.199 nan 4.420 nan 0.000 0.253 262 P C 0.456 177.746 177.300 -0.016 0.000 1.260 262 P CA 0.144 63.235 63.100 -0.015 0.000 0.800 262 P CB 0.201 31.891 31.700 -0.017 0.000 1.162 263 V N -1.541 118.364 119.914 -0.016 0.000 3.177 263 V HA 0.278 4.398 4.120 -0.000 0.000 0.220 263 V C 1.004 177.098 176.094 0.001 0.000 1.395 263 V CA 0.277 62.568 62.300 -0.015 0.000 1.317 263 V CB -0.666 31.142 31.823 -0.026 0.000 1.148 263 V HN 0.027 nan 8.190 nan 0.000 0.499 264 A N 0.869 123.685 122.820 -0.007 0.000 2.567 264 A HA 0.422 4.742 4.320 -0.000 0.000 0.240 264 A C 1.605 179.199 177.584 0.017 0.000 1.053 264 A CA 1.176 53.211 52.037 -0.003 0.000 0.755 264 A CB -0.727 18.261 19.000 -0.019 0.000 0.978 264 A HN 1.736 nan 8.150 nan 0.000 0.507 265 G N 1.815 110.635 108.800 0.033 0.000 2.199 265 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 265 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 265 G C 0.648 175.599 174.900 0.085 0.000 0.982 265 G CA 0.824 45.957 45.100 0.056 0.000 0.632 265 G HN 0.835 nan 8.290 nan 0.000 0.529 266 K N -0.110 120.334 120.400 0.073 0.000 2.517 266 K HA 0.588 4.908 4.320 -0.000 0.000 0.210 266 K C 1.142 177.778 176.600 0.059 0.000 1.166 266 K CA 0.269 56.595 56.287 0.065 0.000 1.030 266 K CB 1.315 33.832 32.500 0.028 0.000 0.974 266 K HN 0.654 nan 8.250 nan 0.000 0.585 267 A N 2.598 125.486 122.820 0.112 0.000 2.555 267 A HA -0.020 4.300 4.320 -0.000 0.000 0.233 267 A C 0.622 178.268 177.584 0.102 0.000 1.060 267 A CA 0.758 52.880 52.037 0.142 0.000 0.759 267 A CB -0.041 19.154 19.000 0.325 0.000 0.995 267 A HN 0.554 nan 8.150 nan 0.000 0.506 268 N N -0.942 117.725 118.700 -0.055 0.000 1.941 268 N HA 0.091 4.831 4.740 -0.000 0.000 0.229 268 N C -0.974 174.439 175.510 -0.162 0.000 1.397 268 N CA 0.331 53.243 53.050 -0.230 0.000 0.824 268 N CB 0.228 38.452 38.487 -0.439 0.000 1.083 268 N HN 0.282 nan 8.380 nan 0.000 0.488 269 V N 2.183 122.012 119.914 -0.142 0.000 2.378 269 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 269 V C -1.178 175.051 176.094 0.225 0.000 1.016 269 V CA -0.609 61.698 62.300 0.013 0.000 0.840 269 V CB 0.961 32.712 31.823 -0.120 0.000 0.994 269 V HN -0.011 nan 8.190 nan 0.000 0.431 270 F N 5.338 125.311 119.950 0.038 0.000 2.385 270 F HA 0.594 5.121 4.527 -0.000 0.000 0.360 270 F C 0.158 175.659 175.800 -0.498 0.000 1.122 270 F CA -1.617 56.172 58.000 -0.350 0.000 1.090 270 F CB 1.286 39.884 39.000 -0.670 0.000 1.150 270 F HN 0.267 nan 8.300 nan 0.000 0.472 271 I N 4.624 124.950 120.570 -0.406 0.000 2.378 271 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 271 I C -0.653 175.152 176.117 -0.519 0.000 0.992 271 I CA -0.464 60.654 61.300 -0.305 0.000 1.154 271 I CB 1.231 39.168 38.000 -0.104 0.000 1.315 271 I HN 0.257 nan 8.210 nan 0.000 0.448 272 F N 6.447 126.395 119.950 -0.003 0.000 2.425 272 F HA 0.412 4.939 4.527 -0.001 0.000 0.331 272 F C -1.403 174.391 175.800 -0.009 0.000 1.085 272 F CA -1.660 56.322 58.000 -0.030 0.000 1.028 272 F CB 0.641 39.633 39.000 -0.014 0.000 1.177 272 F HN 0.333 nan 8.300 nan 0.000 0.487 273 P HA -0.057 nan 4.420 nan 0.000 0.218 273 P C -0.909 176.450 177.300 0.100 0.000 1.149 273 P CA 1.443 64.597 63.100 0.091 0.000 0.817 273 P CB 0.051 31.796 31.700 0.074 0.000 0.785 274 D N -4.165 116.310 120.400 0.125 0.000 2.865 274 D HA 0.038 4.678 4.640 -0.000 0.000 0.343 274 D C 0.029 176.384 176.300 0.092 0.000 1.372 274 D CA -0.682 53.376 54.000 0.097 0.000 0.862 274 D CB -0.259 40.581 40.800 0.066 0.000 1.425 274 D HN -0.275 nan 8.370 nan 0.000 0.501 275 L N 0.337 121.599 121.223 0.065 0.000 2.446 275 L HA 0.247 4.586 4.340 -0.000 0.000 0.219 275 L C 1.281 178.154 176.870 0.006 0.000 1.116 275 L CA 1.091 55.959 54.840 0.047 0.000 0.844 275 L CB -1.080 41.016 42.059 0.061 0.000 0.970 275 L HN 0.341 nan 8.230 nan 0.000 0.457 276 N N -0.890 117.812 118.700 0.004 0.000 2.084 276 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 276 N C 1.883 177.357 175.510 -0.060 0.000 1.030 276 N CA 1.844 54.882 53.050 -0.020 0.000 0.849 276 N CB -0.666 37.816 38.487 -0.008 0.000 1.012 276 N HN 0.376 nan 8.380 nan 0.000 0.423 277 C N 0.220 119.492 119.300 -0.047 0.000 2.462 277 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 277 C C 2.804 177.538 174.990 -0.427 0.000 1.253 277 C CA 0.750 59.702 59.018 -0.110 0.000 1.713 277 C CB -1.366 26.424 27.740 0.084 0.000 2.049 277 C HN 0.531 nan 8.230 nan 0.000 0.477 278 G N 0.324 108.879 108.800 -0.410 0.000 2.459 278 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 278 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 278 G C 1.472 176.146 174.900 -0.378 0.000 1.183 278 G CA 1.472 46.167 45.100 -0.675 0.000 0.776 278 G HN 0.600 nan 8.290 nan 0.000 0.552 279 N N -0.023 118.589 118.700 -0.146 0.000 2.216 279 N HA 0.050 4.790 4.740 -0.000 0.000 0.183 279 N C 2.216 177.642 175.510 -0.141 0.000 1.017 279 N CA 0.539 53.571 53.050 -0.031 0.000 0.861 279 N CB -0.138 38.352 38.487 0.005 0.000 0.986 279 N HN 0.379 nan 8.380 nan 0.000 0.428 280 I N 0.267 120.734 120.570 -0.172 0.000 2.179 280 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 280 I C 2.254 178.260 176.117 -0.185 0.000 1.088 280 I CA 1.166 62.361 61.300 -0.175 0.000 1.357 280 I CB -0.364 37.558 38.000 -0.129 0.000 1.051 280 I HN 0.184 nan 8.210 nan 0.000 0.409 281 A N 0.482 123.160 122.820 -0.236 0.000 1.908 281 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 281 A C 2.279 179.949 177.584 0.143 0.000 1.181 281 A CA 2.168 54.125 52.037 -0.134 0.000 0.627 281 A CB -1.007 17.671 19.000 -0.536 0.000 0.818 281 A HN 0.641 nan 8.150 nan 0.000 0.445 282 Y N 0.011 120.317 120.300 0.011 0.000 2.206 282 Y HA 0.023 4.572 4.550 -0.000 0.000 0.292 282 Y C 1.896 177.710 175.900 -0.143 0.000 1.123 282 Y CA 1.504 59.605 58.100 0.002 0.000 1.142 282 Y CB -0.329 37.975 38.460 -0.260 0.000 1.006 282 Y HN 0.066 nan 8.280 nan 0.000 0.518 283 K N 1.003 120.748 120.400 -1.091 0.000 2.160 283 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 283 K C 2.165 178.545 176.600 -0.366 0.000 1.047 283 K CA 1.792 57.568 56.287 -0.853 0.000 0.930 283 K CB -0.566 31.536 32.500 -0.663 0.000 0.720 283 K HN 0.511 nan 8.250 nan 0.000 0.450 284 I N 0.798 121.240 120.570 -0.215 0.000 2.353 284 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 284 I C 2.466 178.555 176.117 -0.047 0.000 1.119 284 I CA 0.777 62.017 61.300 -0.099 0.000 1.417 284 I CB -0.281 37.688 38.000 -0.051 0.000 1.078 284 I HN 0.056 nan 8.210 nan 0.000 0.421 285 A N 0.071 122.890 122.820 -0.002 0.000 1.845 285 A HA -0.289 4.031 4.320 -0.000 0.000 0.215 285 A C 2.294 179.859 177.584 -0.032 0.000 1.195 285 A CA 1.758 53.811 52.037 0.026 0.000 0.616 285 A CB -0.819 18.215 19.000 0.057 0.000 0.832 285 A HN 0.441 nan 8.150 nan 0.000 0.443 286 Q N -1.144 118.604 119.800 -0.087 0.000 2.045 286 Q HA -0.238 4.101 4.340 -0.000 0.000 0.206 286 Q C 2.244 178.198 176.000 -0.076 0.000 0.991 286 Q CA 1.802 57.552 55.803 -0.087 0.000 0.851 286 Q CB -0.057 28.603 28.738 -0.130 0.000 0.911 286 Q HN 0.482 nan 8.270 nan 0.000 0.418 287 R N -0.424 120.016 120.500 -0.099 0.000 2.112 287 R HA 0.090 4.430 4.340 -0.000 0.000 0.216 287 R C 2.220 178.493 176.300 -0.044 0.000 1.080 287 R CA 0.631 56.686 56.100 -0.075 0.000 0.996 287 R CB -0.255 29.986 30.300 -0.098 0.000 0.902 287 R HN 0.336 nan 8.270 nan 0.000 0.449 288 L N -0.410 120.791 121.223 -0.037 0.000 2.408 288 L HA 0.267 4.607 4.340 -0.000 0.000 0.215 288 L C 1.940 178.813 176.870 0.006 0.000 1.081 288 L CA 0.654 55.486 54.840 -0.014 0.000 0.840 288 L CB -0.190 41.862 42.059 -0.012 0.000 1.002 288 L HN 0.010 nan 8.230 nan 0.000 0.468 289 A N -1.002 121.826 122.820 0.013 0.000 2.308 289 A HA 0.072 4.391 4.320 -0.000 0.000 0.217 289 A C 0.849 178.453 177.584 0.032 0.000 1.216 289 A CA -0.110 51.950 52.037 0.038 0.000 0.864 289 A CB 0.050 19.088 19.000 0.064 0.000 0.902 289 A HN 0.258 nan 8.150 nan 0.000 0.499 290 K N -1.392 119.014 120.400 0.011 0.000 3.129 290 K HA -0.197 4.122 4.320 -0.000 0.000 0.273 290 K C 0.257 176.862 176.600 0.009 0.000 1.123 290 K CA 0.785 57.076 56.287 0.007 0.000 0.800 290 K CB -2.733 29.776 32.500 0.016 0.000 1.238 290 K HN 0.872 nan 8.250 nan 0.000 0.492 291 A N 1.167 123.988 122.820 0.001 0.000 2.354 291 A HA 0.347 4.667 4.320 -0.000 0.000 0.269 291 A C 0.243 177.799 177.584 -0.047 0.000 1.109 291 A CA -0.275 51.759 52.037 -0.004 0.000 0.800 291 A CB 0.537 19.532 19.000 -0.008 0.000 1.045 291 A HN 0.281 nan 8.150 nan 0.000 0.489 292 E N 0.668 120.825 120.200 -0.071 0.000 2.289 292 E HA 0.534 4.883 4.350 -0.000 0.000 0.278 292 E C -0.142 176.237 176.600 -0.370 0.000 1.032 292 E CA 0.249 56.525 56.400 -0.207 0.000 0.854 292 E CB 1.034 30.629 29.700 -0.175 0.000 1.046 292 E HN 0.809 nan 8.360 nan 0.000 0.409 293 A N 4.291 126.855 122.820 -0.426 0.000 2.337 293 A HA 0.642 4.961 4.320 -0.000 0.000 0.329 293 A C -1.584 175.718 177.584 -0.470 0.000 1.146 293 A CA -0.522 51.362 52.037 -0.255 0.000 0.800 293 A CB 0.567 19.656 19.000 0.149 0.000 1.220 293 A HN 0.652 nan 8.150 nan 0.000 0.472 294 Y N 0.695 121.037 120.300 0.069 0.000 2.406 294 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 294 Y C 0.743 176.439 175.900 -0.340 0.000 0.975 294 Y CA 0.313 58.387 58.100 -0.043 0.000 1.056 294 Y CB 2.543 41.009 38.460 0.009 0.000 1.210 294 Y HN 1.444 nan 8.280 nan 0.000 0.448 295 G N 2.488 111.064 108.800 -0.374 0.000 2.334 295 G HA2 0.042 4.001 3.960 -0.000 0.000 0.315 295 G HA3 0.042 4.001 3.960 -0.000 0.000 0.315 295 G C -3.317 171.043 174.900 -0.900 0.000 1.284 295 G CA -1.436 43.072 45.100 -0.987 0.000 0.985 295 G HN 0.386 nan 8.290 nan 0.000 0.504 296 P HA 0.472 nan 4.420 nan 0.000 0.267 296 P C -0.443 176.418 177.300 -0.732 0.000 1.205 296 P CA 0.254 62.708 63.100 -1.077 0.000 0.765 296 P CB 0.619 32.063 31.700 -0.426 0.000 0.828 297 I N 2.602 122.591 120.570 -0.970 0.000 2.441 297 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 297 I C 1.162 176.823 176.117 -0.760 0.000 0.994 297 I CA -0.492 60.312 61.300 -0.826 0.000 1.144 297 I CB 1.763 39.226 38.000 -0.894 0.000 1.314 297 I HN 0.297 nan 8.210 nan 0.000 0.445 298 T N 2.858 117.241 114.554 -0.284 0.000 2.899 298 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 298 T C -0.464 174.352 174.700 0.193 0.000 1.004 298 T CA -0.696 61.378 62.100 -0.044 0.000 1.043 298 T CB 1.485 70.343 68.868 -0.017 0.000 1.013 298 T HN 0.745 nan 8.240 nan 0.000 0.518 299 Q N -0.310 119.651 119.800 0.269 0.000 2.590 299 Q HA 0.555 4.895 4.340 -0.000 0.000 0.295 299 Q C 0.510 176.598 176.000 0.147 0.000 0.973 299 Q CA -0.817 55.148 55.803 0.269 0.000 0.768 299 Q CB 0.977 29.916 28.738 0.336 0.000 1.479 299 Q HN 1.264 nan 8.270 nan 0.000 0.419 300 G N 0.078 108.938 108.800 0.099 0.000 2.189 300 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 300 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 300 G C 0.031 174.964 174.900 0.056 0.000 0.975 300 G CA 0.555 45.695 45.100 0.067 0.000 0.644 300 G HN 0.450 nan 8.290 nan 0.000 0.537 301 L N -0.211 121.048 121.223 0.060 0.000 2.472 301 L HA 0.478 4.817 4.340 -0.000 0.000 0.260 301 L C 2.002 178.891 176.870 0.032 0.000 1.209 301 L CA 0.241 55.106 54.840 0.042 0.000 0.817 301 L CB 0.794 42.876 42.059 0.038 0.000 1.106 301 L HN 0.195 nan 8.230 nan 0.000 0.479 302 A N 1.535 124.368 122.820 0.022 0.000 2.081 302 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 302 A C 0.568 178.159 177.584 0.011 0.000 1.158 302 A CA 0.744 52.790 52.037 0.015 0.000 0.724 302 A CB 0.162 19.168 19.000 0.010 0.000 0.826 302 A HN 0.693 nan 8.150 nan 0.000 0.463 303 K N -0.154 120.253 120.400 0.011 0.000 2.571 303 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 303 K C -3.229 173.376 176.600 0.009 0.000 0.956 303 K CA -1.774 54.518 56.287 0.008 0.000 0.822 303 K CB 2.369 34.869 32.500 0.000 0.000 1.286 303 K HN -0.129 nan 8.250 nan 0.000 0.439 304 P HA 0.113 nan 4.420 nan 0.000 0.265 304 P C -0.900 176.399 177.300 -0.003 0.000 1.193 304 P CA 0.215 63.323 63.100 0.013 0.000 0.765 304 P CB 0.428 32.138 31.700 0.016 0.000 0.823 305 I N 2.733 123.298 120.570 -0.009 0.000 2.599 305 I HA 0.218 4.387 4.170 -0.000 0.000 0.285 305 I C -0.443 175.651 176.117 -0.039 0.000 1.168 305 I CA -0.406 60.878 61.300 -0.026 0.000 1.060 305 I CB 1.801 39.783 38.000 -0.030 0.000 1.249 305 I HN 0.264 nan 8.210 nan 0.000 0.442 306 N N 3.718 122.387 118.700 -0.051 0.000 2.417 306 N HA 0.404 5.144 4.740 -0.000 0.000 0.300 306 N C -1.104 174.362 175.510 -0.074 0.000 1.102 306 N CA -0.762 52.242 53.050 -0.077 0.000 0.886 306 N CB 1.986 40.417 38.487 -0.092 0.000 1.203 306 N HN 0.527 nan 8.380 nan 0.000 0.496 307 D N 0.533 120.877 120.400 -0.093 0.000 2.340 307 D HA 0.502 5.142 4.640 -0.000 0.000 0.251 307 D C -1.189 175.070 176.300 -0.069 0.000 1.080 307 D CA -0.318 53.642 54.000 -0.066 0.000 0.971 307 D CB 0.856 41.624 40.800 -0.054 0.000 1.137 307 D HN 0.230 nan 8.370 nan 0.000 0.475 308 L N 1.008 122.215 121.223 -0.027 0.000 2.370 308 L HA 0.356 4.695 4.340 -0.000 0.000 0.266 308 L C -0.122 176.762 176.870 0.022 0.000 1.002 308 L CA -1.166 53.668 54.840 -0.010 0.000 0.818 308 L CB 1.939 44.001 42.059 0.005 0.000 1.325 308 L HN 0.402 nan 8.230 nan 0.000 0.418 309 S N 1.692 117.417 115.700 0.041 0.000 2.552 309 S HA 0.058 4.528 4.470 -0.000 0.000 0.289 309 S C 1.475 176.108 174.600 0.055 0.000 1.304 309 S CA -0.298 57.945 58.200 0.073 0.000 1.063 309 S CB 0.602 63.861 63.200 0.098 0.000 0.848 309 S HN 0.621 nan 8.310 nan 0.000 0.499 310 R N 3.300 123.834 120.500 0.056 0.000 2.159 310 R HA -0.138 4.202 4.340 -0.000 0.000 0.249 310 R C 1.231 177.551 176.300 0.034 0.000 1.136 310 R CA 1.756 57.883 56.100 0.044 0.000 0.951 310 R CB -1.409 28.915 30.300 0.041 0.000 0.876 310 R HN 0.782 nan 8.270 nan 0.000 0.440 311 G N -0.677 108.144 108.800 0.035 0.000 2.487 311 G HA2 0.505 4.465 3.960 -0.000 0.000 0.314 311 G HA3 0.505 4.465 3.960 -0.000 0.000 0.314 311 G C -0.571 174.347 174.900 0.030 0.000 1.267 311 G CA -0.207 44.909 45.100 0.027 0.000 0.937 311 G HN 0.479 nan 8.290 nan 0.000 0.481 312 C N 0.239 119.554 119.300 0.025 0.000 3.249 312 C HA 0.890 5.350 4.460 -0.000 0.000 0.350 312 C C 0.349 175.351 174.990 0.020 0.000 1.431 312 C CA -0.596 58.438 59.018 0.027 0.000 1.209 312 C CB 1.193 28.953 27.740 0.033 0.000 1.546 312 C HN 1.054 nan 8.230 nan 0.000 0.450 313 S N -0.006 115.708 115.700 0.022 0.000 2.758 313 S HA 0.517 4.987 4.470 -0.000 0.000 0.292 313 S C 0.593 175.202 174.600 0.016 0.000 1.131 313 S CA 0.453 58.663 58.200 0.018 0.000 0.997 313 S CB 1.054 64.266 63.200 0.020 0.000 1.111 313 S HN 0.998 nan 8.310 nan 0.000 0.552 314 D N -0.601 119.805 120.400 0.011 0.000 2.289 314 D HA -0.098 4.541 4.640 -0.000 0.000 0.207 314 D C 1.267 177.573 176.300 0.010 0.000 0.966 314 D CA 0.639 54.644 54.000 0.007 0.000 0.868 314 D CB -0.209 40.592 40.800 0.001 0.000 0.943 314 D HN 0.595 nan 8.370 nan 0.000 0.514 315 E N 1.019 121.228 120.200 0.016 0.000 2.150 315 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 315 E C 1.216 177.835 176.600 0.033 0.000 0.985 315 E CA 1.198 57.611 56.400 0.021 0.000 0.814 315 E CB 0.017 29.732 29.700 0.026 0.000 0.752 315 E HN 0.170 nan 8.360 nan 0.000 0.466 316 D N -0.103 120.321 120.400 0.039 0.000 2.117 316 D HA -0.140 4.499 4.640 -0.000 0.000 0.197 316 D C 1.894 178.213 176.300 0.032 0.000 0.987 316 D CA 1.005 55.036 54.000 0.051 0.000 0.829 316 D CB -0.206 40.624 40.800 0.049 0.000 0.961 316 D HN 0.321 nan 8.370 nan 0.000 0.460 317 I N 0.415 120.995 120.570 0.017 0.000 2.179 317 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 317 I C 2.368 178.483 176.117 -0.003 0.000 1.088 317 I CA 0.576 61.878 61.300 0.004 0.000 1.357 317 I CB -0.283 37.718 38.000 0.001 0.000 1.051 317 I HN -0.115 nan 8.210 nan 0.000 0.409 318 V N 1.402 121.314 119.914 -0.004 0.000 2.380 318 V HA -0.266 3.853 4.120 -0.000 0.000 0.251 318 V C 2.606 178.687 176.094 -0.021 0.000 1.063 318 V CA 2.230 64.521 62.300 -0.014 0.000 1.055 318 V CB -1.481 30.334 31.823 -0.013 0.000 0.657 318 V HN 0.607 nan 8.190 nan 0.000 0.455 319 G N -0.411 108.386 108.800 -0.006 0.000 2.459 319 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 319 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 319 G C 1.788 176.676 174.900 -0.019 0.000 1.183 319 G CA 1.186 46.281 45.100 -0.008 0.000 0.776 319 G HN 0.624 nan 8.290 nan 0.000 0.552 320 A N 0.023 122.837 122.820 -0.009 0.000 1.877 320 A HA 0.054 4.373 4.320 -0.000 0.000 0.216 320 A C 2.625 180.190 177.584 -0.032 0.000 1.186 320 A CA 1.972 53.994 52.037 -0.025 0.000 0.620 320 A CB -0.833 18.148 19.000 -0.030 0.000 0.822 320 A HN 0.306 nan 8.150 nan 0.000 0.443 321 V N 0.027 119.924 119.914 -0.028 0.000 2.324 321 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 321 V C 3.034 179.105 176.094 -0.039 0.000 1.060 321 V CA 2.172 64.454 62.300 -0.029 0.000 1.042 321 V CB -1.277 30.531 31.823 -0.025 0.000 0.650 321 V HN 0.638 nan 8.190 nan 0.000 0.450 322 A N -0.410 122.378 122.820 -0.052 0.000 1.972 322 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 322 A C 2.130 179.667 177.584 -0.080 0.000 1.169 322 A CA 1.852 53.844 52.037 -0.076 0.000 0.635 322 A CB -0.487 18.449 19.000 -0.107 0.000 0.810 322 A HN 0.563 nan 8.150 nan 0.000 0.446 323 I N -0.660 119.872 120.570 -0.063 0.000 2.406 323 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 323 I C 2.275 178.386 176.117 -0.010 0.000 1.122 323 I CA 1.474 62.754 61.300 -0.033 0.000 1.431 323 I CB -0.547 37.458 38.000 0.008 0.000 1.087 323 I HN 0.178 nan 8.210 nan 0.000 0.424 324 T N 0.053 114.596 114.554 -0.018 0.000 2.929 324 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 324 T C 1.964 176.657 174.700 -0.012 0.000 1.085 324 T CA 1.096 63.190 62.100 -0.011 0.000 1.125 324 T CB -0.431 68.426 68.868 -0.018 0.000 0.874 324 T HN 0.412 nan 8.240 nan 0.000 0.494 325 C N 0.672 119.958 119.300 -0.023 0.000 2.543 325 C HA 0.052 4.512 4.460 -0.000 0.000 0.281 325 C C 2.814 177.790 174.990 -0.023 0.000 1.276 325 C CA -0.090 58.913 59.018 -0.025 0.000 1.700 325 C CB -1.122 26.596 27.740 -0.036 0.000 2.093 325 C HN 0.340 nan 8.230 nan 0.000 0.488 326 V N 0.914 120.808 119.914 -0.034 0.000 2.252 326 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 326 V C 2.520 178.611 176.094 -0.006 0.000 1.056 326 V CA 2.098 64.379 62.300 -0.032 0.000 1.022 326 V CB -1.084 30.705 31.823 -0.056 0.000 0.641 326 V HN 0.602 nan 8.190 nan 0.000 0.445 327 Q N -0.230 119.579 119.800 0.015 0.000 2.118 327 Q HA -0.305 4.034 4.340 -0.000 0.000 0.211 327 Q C 2.319 178.330 176.000 0.018 0.000 0.998 327 Q CA 2.127 57.951 55.803 0.034 0.000 0.872 327 Q CB -0.519 28.253 28.738 0.057 0.000 0.925 327 Q HN 0.697 nan 8.270 nan 0.000 0.414 328 A N 0.398 123.222 122.820 0.008 0.000 2.186 328 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 328 A C 1.677 179.261 177.584 0.001 0.000 1.159 328 A CA 1.319 53.358 52.037 0.003 0.000 0.680 328 A CB -0.256 18.742 19.000 -0.002 0.000 0.787 328 A HN 0.351 nan 8.150 nan 0.000 0.467 329 A N -1.119 121.699 122.820 -0.002 0.000 2.684 329 A HA 0.650 4.969 4.320 -0.000 0.000 0.288 329 A C 1.388 178.971 177.584 -0.001 0.000 1.337 329 A CA 0.599 52.633 52.037 -0.004 0.000 0.946 329 A CB -0.527 18.466 19.000 -0.012 0.000 1.093 329 A HN 0.763 nan 8.150 nan 0.000 0.543 330 A N -1.431 121.392 122.820 0.005 0.000 2.169 330 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 330 A C 1.848 179.436 177.584 0.007 0.000 1.168 330 A CA 0.658 52.700 52.037 0.008 0.000 0.813 330 A CB 0.104 19.113 19.000 0.015 0.000 0.861 330 A HN 0.407 nan 8.150 nan 0.000 0.481 331 Q N 0.098 119.901 119.800 0.005 0.000 2.404 331 Q HA 0.003 4.343 4.340 -0.000 0.000 0.262 331 Q C -0.644 175.357 176.000 0.002 0.000 0.846 331 Q CA 0.256 56.062 55.803 0.004 0.000 0.978 331 Q CB 0.372 29.113 28.738 0.005 0.000 1.156 331 Q HN 0.801 nan 8.270 nan 0.000 0.548 332 D N 2.062 122.463 120.400 0.001 0.000 2.357 332 D HA 0.089 4.729 4.640 -0.000 0.000 0.265 332 D C -0.182 176.118 176.300 -0.001 0.000 1.334 332 D CA 0.561 54.561 54.000 0.000 0.000 0.984 332 D CB 0.385 41.184 40.800 -0.000 0.000 1.077 332 D HN -0.031 nan 8.370 nan 0.000 0.514 333 K N 0.000 120.400 120.400 -0.000 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 333 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543