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 3pbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKTLPKDFI FGGATAAYQA EGATHTDGKG PVAWDKYLED NYWYTAEPAS DATA SEQUENCE DFYHKYPVDL ELAEEYGVNG IRISIAWSRI FPTGYGEVNE KGVEFYHKLF DATA SEQUENCE AECHKRHVEP FVTLHHFDTP EALHSNGDFL NRENIEHFID YAAFCFEEFP DATA SEQUENCE EVNYWTTFNE IGPIGDGQYL VGKFPPGIKY DLAKVFQSHH NMMVSHARAV DATA SEQUENCE KLYKDKGYKG EIGVVHALPT KYPYDPENPA DVRAAELEDI IHNKFILDAT DATA SEQUENCE YLGHYSDKTM EGVNHILAEN GGELDLRDED FQALDAAKDL NDFLGINYYM DATA SEQUENCE SDWMQAFDGE TEIIHNGKGE KGSSKYQIKG VGRRVAPDYV PRTDWDWIIY DATA SEQUENCE PEGLYDQIMR VKNDYPNYKK IYITENGLGY KDEFVDNTVY DDGRIDYVKQ DATA SEQUENCE HLEVLSDAIA DGANVKGYFI WSLMDVFSWS NGYEKRYGLF YVDFDTQERY DATA SEQUENCE PKKSAHWYKK LAETQVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N -1.056 113.499 114.554 0.002 0.000 2.881 2 T HA 0.727 5.077 4.350 -0.001 0.000 0.278 2 T C 0.079 174.777 174.700 -0.003 0.000 0.982 2 T CA -0.797 61.306 62.100 0.005 0.000 0.989 2 T CB 1.604 70.479 68.868 0.012 0.000 1.058 2 T HN -0.041 nan 8.240 nan 0.000 0.529 3 K N 1.155 121.554 120.400 -0.002 0.000 2.118 3 K HA 0.586 4.905 4.320 -0.001 0.000 0.264 3 K C 0.430 177.012 176.600 -0.029 0.000 1.000 3 K CA -0.350 55.928 56.287 -0.015 0.000 0.929 3 K CB 0.937 33.429 32.500 -0.014 0.000 1.021 3 K HN 0.952 nan 8.250 nan 0.000 0.463 4 T N -0.967 113.559 114.554 -0.046 0.000 2.887 4 T HA 0.711 5.061 4.350 -0.001 0.000 0.292 4 T C -0.562 174.073 174.700 -0.110 0.000 1.087 4 T CA -1.039 61.023 62.100 -0.065 0.000 1.009 4 T CB 0.811 69.650 68.868 -0.047 0.000 1.203 4 T HN 0.255 nan 8.240 nan 0.000 0.518 5 L N 1.168 122.305 121.223 -0.143 0.000 2.323 5 L HA 0.609 4.948 4.340 -0.001 0.000 0.265 5 L C -2.212 174.558 176.870 -0.167 0.000 1.012 5 L CA -2.829 51.836 54.840 -0.292 0.000 0.820 5 L CB 2.279 43.989 42.059 -0.582 0.000 1.334 5 L HN 0.541 nan 8.230 nan 0.000 0.427 6 P HA -0.070 nan 4.420 nan 0.000 0.265 6 P C -0.086 177.255 177.300 0.069 0.000 1.187 6 P CA -0.014 63.091 63.100 0.009 0.000 0.766 6 P CB 0.778 32.533 31.700 0.091 0.000 0.820 7 K N 2.401 122.842 120.400 0.069 0.000 2.211 7 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 7 K C 0.784 177.458 176.600 0.123 0.000 1.047 7 K CA 1.631 57.971 56.287 0.088 0.000 0.935 7 K CB -0.063 32.470 32.500 0.055 0.000 0.728 7 K HN 0.547 nan 8.250 nan 0.000 0.452 8 D N -0.605 119.867 120.400 0.119 0.000 2.427 8 D HA -0.036 4.604 4.640 -0.001 0.000 0.224 8 D C -0.024 176.339 176.300 0.106 0.000 1.157 8 D CA -0.510 53.555 54.000 0.109 0.000 0.828 8 D CB -0.415 40.434 40.800 0.082 0.000 0.974 8 D HN -0.037 nan 8.370 nan 0.000 0.498 9 F N 1.471 121.345 119.950 -0.125 0.000 2.450 9 F HA 0.265 4.791 4.527 -0.001 0.000 0.339 9 F C 0.642 176.162 175.800 -0.466 0.000 1.146 9 F CA -0.478 57.313 58.000 -0.348 0.000 1.267 9 F CB 0.734 39.364 39.000 -0.615 0.000 1.178 9 F HN -0.115 nan 8.300 nan 0.000 0.585 10 I N 5.869 125.961 120.570 -0.797 0.000 2.312 10 I HA 0.082 4.252 4.170 -0.001 0.000 0.291 10 I C -0.992 174.683 176.117 -0.736 0.000 1.031 10 I CA -0.294 60.628 61.300 -0.630 0.000 1.293 10 I CB 0.295 37.898 38.000 -0.661 0.000 1.403 10 I HN 0.354 nan 8.210 nan 0.000 0.484 11 F N 5.385 125.222 119.950 -0.188 0.000 2.309 11 F HA 0.451 4.978 4.527 -0.001 0.000 0.366 11 F C 0.936 176.667 175.800 -0.114 0.000 1.104 11 F CA -0.416 57.533 58.000 -0.086 0.000 1.179 11 F CB 0.942 39.834 39.000 -0.181 0.000 1.437 11 F HN 0.390 nan 8.300 nan 0.000 0.528 12 G N 0.589 109.223 108.800 -0.276 0.000 2.753 12 G HA2 0.727 4.686 3.960 -0.001 0.000 0.285 12 G HA3 0.727 4.686 3.960 -0.001 0.000 0.285 12 G C -0.658 174.281 174.900 0.065 0.000 1.344 12 G CA -0.899 44.034 45.100 -0.278 0.000 1.050 12 G HN 0.732 nan 8.290 nan 0.000 0.532 13 G N -1.884 107.017 108.800 0.168 0.000 2.659 13 G HA2 0.760 4.719 3.960 -0.001 0.000 0.296 13 G HA3 0.760 4.719 3.960 -0.001 0.000 0.296 13 G C -1.038 173.913 174.900 0.086 0.000 1.369 13 G CA 0.165 45.324 45.100 0.098 0.000 0.937 13 G HN 1.170 nan 8.290 nan 0.000 0.485 14 A N 0.349 123.108 122.820 -0.101 0.000 2.356 14 A HA 0.997 5.317 4.320 -0.001 0.000 0.323 14 A C 0.218 177.477 177.584 -0.542 0.000 1.119 14 A CA -0.060 51.870 52.037 -0.180 0.000 0.790 14 A CB 1.821 20.870 19.000 0.081 0.000 1.273 14 A HN 1.794 nan 8.150 nan 0.000 0.452 15 T N -2.222 112.104 114.554 -0.379 0.000 2.787 15 T HA 0.861 5.211 4.350 -0.001 0.000 0.297 15 T C -0.637 173.949 174.700 -0.189 0.000 1.221 15 T CA -0.148 61.652 62.100 -0.500 0.000 1.006 15 T CB 1.576 70.096 68.868 -0.580 0.000 1.328 15 T HN 2.199 nan 8.240 nan 0.000 0.509 16 A N -0.032 122.634 122.820 -0.257 0.000 2.486 16 A HA 0.896 5.215 4.320 -0.001 0.000 0.300 16 A C 1.042 178.502 177.584 -0.206 0.000 1.048 16 A CA -0.372 51.468 52.037 -0.328 0.000 0.696 16 A CB 1.135 19.745 19.000 -0.651 0.000 1.278 16 A HN 1.596 nan 8.150 nan 0.000 0.405 17 A N 1.187 123.988 122.820 -0.031 0.000 1.842 17 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 17 A C 1.833 179.460 177.584 0.073 0.000 1.206 17 A CA 2.377 54.491 52.037 0.129 0.000 0.630 17 A CB -1.308 17.846 19.000 0.257 0.000 0.839 17 A HN 1.505 nan 8.150 nan 0.000 0.447 18 Y N 0.919 121.188 120.300 -0.051 0.000 2.193 18 Y HA -0.270 4.280 4.550 -0.001 0.000 0.285 18 Y C 2.647 178.340 175.900 -0.345 0.000 1.166 18 Y CA 2.299 60.339 58.100 -0.099 0.000 1.181 18 Y CB -0.370 38.103 38.460 0.023 0.000 0.976 18 Y HN 0.508 nan 8.280 nan 0.000 0.520 19 Q N -1.442 117.938 119.800 -0.699 0.000 2.123 19 Q HA -0.079 4.261 4.340 -0.001 0.000 0.199 19 Q C 2.362 177.918 176.000 -0.741 0.000 0.966 19 Q CA 1.274 56.322 55.803 -1.258 0.000 0.845 19 Q CB -0.162 27.821 28.738 -1.258 0.000 0.907 19 Q HN 0.536 nan 8.270 nan 0.000 0.439 20 A N 0.632 123.195 122.820 -0.429 0.000 1.942 20 A HA -0.037 4.283 4.320 -0.001 0.000 0.209 20 A C 1.753 179.334 177.584 -0.004 0.000 1.214 20 A CA 0.327 52.212 52.037 -0.254 0.000 0.686 20 A CB -0.073 18.685 19.000 -0.404 0.000 0.871 20 A HN 0.169 nan 8.150 nan 0.000 0.460 21 E N -0.381 119.867 120.200 0.079 0.000 2.012 21 E HA 0.166 4.515 4.350 -0.001 0.000 0.197 21 E C 1.385 178.010 176.600 0.042 0.000 1.007 21 E CA 0.897 57.401 56.400 0.173 0.000 0.816 21 E CB -0.276 29.526 29.700 0.171 0.000 0.762 21 E HN 0.735 nan 8.360 nan 0.000 0.451 22 G N -0.167 108.589 108.800 -0.073 0.000 2.499 22 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.232 22 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.232 22 G C 0.213 174.980 174.900 -0.221 0.000 1.251 22 G CA 0.041 45.072 45.100 -0.115 0.000 0.917 22 G HN 1.087 nan 8.290 nan 0.000 0.580 23 A N -1.794 120.884 122.820 -0.236 0.000 2.596 23 A HA 0.059 4.378 4.320 -0.001 0.000 0.300 23 A C 2.121 179.490 177.584 -0.359 0.000 1.495 23 A CA 2.748 54.559 52.037 -0.377 0.000 0.769 23 A CB -2.246 16.243 19.000 -0.852 0.000 1.047 23 A HN 2.775 nan 8.150 nan 0.000 0.436 24 T N -3.324 111.055 114.554 -0.291 0.000 2.962 24 T HA -0.094 4.255 4.350 -0.001 0.000 0.270 24 T C 0.959 175.378 174.700 -0.468 0.000 1.088 24 T CA 1.697 63.580 62.100 -0.362 0.000 1.127 24 T CB -0.259 68.341 68.868 -0.448 0.000 0.883 24 T HN 0.774 nan 8.240 nan 0.000 0.493 25 H N 0.688 119.726 119.070 -0.055 0.000 2.637 25 H HA 0.376 4.931 4.556 -0.001 0.000 0.245 25 H C -0.285 175.002 175.328 -0.069 0.000 1.190 25 H CA -0.445 55.580 56.048 -0.038 0.000 0.934 25 H CB 0.307 30.060 29.762 -0.015 0.000 1.950 25 H HN 0.321 nan 8.280 nan 0.000 0.614 26 T N 0.087 114.597 114.554 -0.075 0.000 2.940 26 T HA 0.137 4.487 4.350 -0.001 0.000 0.288 26 T C 0.174 174.801 174.700 -0.122 0.000 1.033 26 T CA -0.714 61.320 62.100 -0.111 0.000 1.033 26 T CB 1.777 70.519 68.868 -0.210 0.000 1.079 26 T HN 0.086 nan 8.240 nan 0.000 0.496 27 D N 0.971 121.345 120.400 -0.044 0.000 2.702 27 D HA -0.166 4.473 4.640 -0.001 0.000 0.233 27 D C 1.215 177.528 176.300 0.021 0.000 1.164 27 D CA 1.905 55.911 54.000 0.010 0.000 0.638 27 D CB -1.409 39.426 40.800 0.059 0.000 1.041 27 D HN 1.242 nan 8.370 nan 0.000 0.422 28 G N -0.255 108.558 108.800 0.022 0.000 2.143 28 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.248 28 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.248 28 G C 0.335 175.261 174.900 0.044 0.000 0.991 28 G CA 0.532 45.654 45.100 0.037 0.000 0.689 28 G HN 0.618 nan 8.290 nan 0.000 0.522 29 K N 0.896 121.311 120.400 0.024 0.000 2.412 29 K HA 0.435 4.754 4.320 -0.001 0.000 0.281 29 K C 1.167 177.809 176.600 0.070 0.000 1.027 29 K CA 0.322 56.632 56.287 0.037 0.000 0.989 29 K CB 0.051 32.538 32.500 -0.023 0.000 0.935 29 K HN 0.311 nan 8.250 nan 0.000 0.475 30 G N 4.575 113.420 108.800 0.075 0.000 2.507 30 G HA2 0.277 4.237 3.960 -0.001 0.000 0.271 30 G HA3 0.277 4.237 3.960 -0.001 0.000 0.271 30 G C -2.418 172.524 174.900 0.071 0.000 1.189 30 G CA -1.187 43.955 45.100 0.069 0.000 0.859 30 G HN 0.529 nan 8.290 nan 0.000 0.542 31 P HA 0.280 nan 4.420 nan 0.000 0.274 31 P C -0.595 176.707 177.300 0.005 0.000 1.237 31 P CA -0.203 62.944 63.100 0.077 0.000 0.793 31 P CB 1.894 33.649 31.700 0.091 0.000 0.977 32 V N 1.151 121.054 119.914 -0.018 0.000 3.001 32 V HA 0.497 4.616 4.120 -0.001 0.000 0.314 32 V C 1.450 177.466 176.094 -0.130 0.000 1.099 32 V CA -0.156 62.084 62.300 -0.100 0.000 0.989 32 V CB 1.553 33.284 31.823 -0.154 0.000 1.040 32 V HN 0.657 nan 8.190 nan 0.000 0.434 33 A N 2.823 125.468 122.820 -0.291 0.000 2.032 33 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 33 A C 1.386 178.759 177.584 -0.351 0.000 1.165 33 A CA 2.294 54.065 52.037 -0.443 0.000 0.645 33 A CB -0.823 17.564 19.000 -1.022 0.000 0.807 33 A HN 1.000 nan 8.150 nan 0.000 0.453 34 W N 0.417 121.571 121.300 -0.245 0.000 2.425 34 W HA -0.077 4.582 4.660 -0.001 0.000 0.277 34 W C 1.731 178.318 176.519 0.113 0.000 1.231 34 W CA 0.727 58.046 57.345 -0.043 0.000 1.248 34 W CB -0.173 29.254 29.460 -0.055 0.000 1.117 34 W HN 0.323 nan 8.180 nan 0.000 0.568 35 D N 0.451 121.004 120.400 0.255 0.000 2.106 35 D HA -0.216 4.424 4.640 -0.001 0.000 0.191 35 D C 1.932 178.353 176.300 0.200 0.000 0.997 35 D CA 1.687 55.842 54.000 0.259 0.000 0.834 35 D CB -0.323 40.605 40.800 0.214 0.000 0.956 35 D HN 0.056 nan 8.370 nan 0.000 0.448 36 K N -0.243 120.244 120.400 0.144 0.000 2.067 36 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 36 K C 2.162 178.837 176.600 0.125 0.000 1.048 36 K CA 0.621 56.971 56.287 0.105 0.000 0.954 36 K CB -0.954 31.586 32.500 0.066 0.000 0.737 36 K HN 0.097 nan 8.250 nan 0.000 0.444 37 Y N 1.051 121.353 120.300 0.004 0.000 2.151 37 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 37 Y C 1.691 177.669 175.900 0.130 0.000 1.166 37 Y CA 2.034 60.139 58.100 0.008 0.000 1.163 37 Y CB -0.087 38.304 38.460 -0.115 0.000 0.974 37 Y HN 0.007 nan 8.280 nan 0.000 0.511 38 L N -0.283 121.181 121.223 0.402 0.000 1.994 38 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 38 L C 2.511 179.429 176.870 0.081 0.000 1.071 38 L CA 1.936 56.953 54.840 0.295 0.000 0.745 38 L CB -0.734 41.407 42.059 0.136 0.000 0.892 38 L HN 0.256 nan 8.230 nan 0.000 0.431 39 E N 0.079 120.311 120.200 0.053 0.000 2.219 39 E HA -0.262 4.087 4.350 -0.001 0.000 0.198 39 E C 1.116 177.704 176.600 -0.020 0.000 0.998 39 E CA 1.552 57.957 56.400 0.008 0.000 0.818 39 E CB 0.160 29.877 29.700 0.029 0.000 0.741 39 E HN 0.463 nan 8.360 nan 0.000 0.477 40 D N -0.986 119.380 120.400 -0.057 0.000 2.366 40 D HA 0.043 4.683 4.640 -0.001 0.000 0.205 40 D C 0.446 176.616 176.300 -0.217 0.000 1.022 40 D CA 0.466 54.390 54.000 -0.126 0.000 0.868 40 D CB 0.201 40.913 40.800 -0.148 0.000 0.953 40 D HN 0.217 nan 8.370 nan 0.000 0.514 41 N N -1.586 116.938 118.700 -0.294 0.000 2.143 41 N HA 0.116 4.856 4.740 -0.001 0.000 0.222 41 N C -0.693 174.492 175.510 -0.543 0.000 1.264 41 N CA -0.116 52.647 53.050 -0.478 0.000 0.897 41 N CB 1.187 39.177 38.487 -0.829 0.000 1.092 41 N HN -0.014 nan 8.380 nan 0.000 0.516 42 Y N -1.401 118.868 120.300 -0.050 0.000 2.705 42 Y HA 0.310 4.860 4.550 -0.001 0.000 0.332 42 Y C -0.421 175.506 175.900 0.046 0.000 1.157 42 Y CA -1.647 56.434 58.100 -0.031 0.000 1.091 42 Y CB 0.441 38.564 38.460 -0.562 0.000 1.301 42 Y HN 0.102 nan 8.280 nan 0.000 0.488 43 W N -0.168 121.239 121.300 0.178 0.000 3.239 43 W HA 0.429 5.089 4.660 -0.000 0.000 0.348 43 W C -1.072 175.551 176.519 0.173 0.000 1.183 43 W CA -0.587 56.864 57.345 0.177 0.000 1.819 43 W CB -0.171 29.444 29.460 0.258 0.000 1.091 43 W HN 0.303 nan 8.180 nan 0.000 0.629 44 Y N -0.462 119.730 120.300 -0.180 0.000 2.655 44 Y HA 0.843 5.392 4.550 -0.001 0.000 0.336 44 Y C -0.235 175.513 175.900 -0.254 0.000 1.154 44 Y CA -1.805 56.123 58.100 -0.287 0.000 1.055 44 Y CB 0.705 38.886 38.460 -0.466 0.000 1.295 44 Y HN -0.077 nan 8.280 nan 0.000 0.465 45 T N -2.309 112.121 114.554 -0.206 0.000 2.907 45 T HA 0.690 5.040 4.350 -0.001 0.000 0.290 45 T C 0.551 175.001 174.700 -0.417 0.000 1.066 45 T CA -0.531 61.419 62.100 -0.249 0.000 1.012 45 T CB 1.635 70.424 68.868 -0.132 0.000 1.184 45 T HN 1.180 nan 8.240 nan 0.000 0.522 46 A N -0.166 122.380 122.820 -0.456 0.000 2.239 46 A HA 0.189 4.508 4.320 -0.001 0.000 0.209 46 A C 0.757 178.161 177.584 -0.300 0.000 1.171 46 A CA 0.417 52.070 52.037 -0.640 0.000 0.768 46 A CB -0.412 18.082 19.000 -0.843 0.000 0.790 46 A HN 0.706 nan 8.150 nan 0.000 0.478 47 E N 0.054 120.148 120.200 -0.178 0.000 2.166 47 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 47 E C -2.061 174.516 176.600 -0.039 0.000 0.941 47 E CA -1.712 54.640 56.400 -0.081 0.000 0.784 47 E CB 1.660 31.324 29.700 -0.059 0.000 1.115 47 E HN 0.149 nan 8.360 nan 0.000 0.399 48 P HA 0.123 nan 4.420 nan 0.000 0.261 48 P C 0.376 177.733 177.300 0.096 0.000 1.268 48 P CA 0.592 63.726 63.100 0.056 0.000 0.833 48 P CB 0.498 32.251 31.700 0.088 0.000 1.231 49 A N 0.971 123.876 122.820 0.142 0.000 5.821 49 A HA -0.205 4.114 4.320 -0.001 0.000 0.282 49 A C 1.227 178.927 177.584 0.193 0.000 2.032 49 A CA 1.480 53.571 52.037 0.090 0.000 0.715 49 A CB -2.237 16.772 19.000 0.015 0.000 1.178 49 A HN 0.243 nan 8.150 nan 0.000 0.370 50 S N 0.620 116.402 115.700 0.136 0.000 2.582 50 S HA 0.392 4.861 4.470 -0.001 0.000 0.234 50 S C 0.338 175.036 174.600 0.164 0.000 0.961 50 S CA 1.081 59.400 58.200 0.198 0.000 0.953 50 S CB 0.232 63.482 63.200 0.084 0.000 0.800 50 S HN 1.305 nan 8.310 nan 0.000 0.471 51 D N 0.313 120.816 120.400 0.172 0.000 2.751 51 D HA -0.215 4.424 4.640 -0.001 0.000 0.233 51 D C 0.256 176.726 176.300 0.284 0.000 1.149 51 D CA 0.149 54.274 54.000 0.209 0.000 0.682 51 D CB -1.775 39.141 40.800 0.193 0.000 1.068 51 D HN 0.344 nan 8.370 nan 0.000 0.429 52 F N -0.059 119.949 119.950 0.096 0.000 2.250 52 F HA -0.170 4.357 4.527 -0.001 0.000 0.301 52 F C 1.808 177.779 175.800 0.284 0.000 1.077 52 F CA 1.537 59.624 58.000 0.145 0.000 1.348 52 F CB -0.591 38.472 39.000 0.105 0.000 1.040 52 F HN 0.337 nan 8.300 nan 0.000 0.509 53 Y N -0.333 119.993 120.300 0.042 0.000 2.315 53 Y HA -0.264 4.285 4.550 -0.001 0.000 0.288 53 Y C 1.987 177.776 175.900 -0.186 0.000 1.154 53 Y CA 2.479 60.417 58.100 -0.270 0.000 1.229 53 Y CB -0.410 37.675 38.460 -0.625 0.000 0.980 53 Y HN 0.260 nan 8.280 nan 0.000 0.540 54 H N -2.842 116.331 119.070 0.172 0.000 3.017 54 H HA 0.193 4.748 4.556 -0.001 0.000 0.255 54 H C 1.645 176.864 175.328 -0.181 0.000 0.990 54 H CA 0.076 56.125 56.048 0.001 0.000 1.205 54 H CB 0.435 30.219 29.762 0.035 0.000 1.460 54 H HN -0.086 nan 8.280 nan 0.000 0.478 55 K N 1.033 121.445 120.400 0.020 0.000 2.379 55 K HA -0.013 4.307 4.320 -0.001 0.000 0.194 55 K C 1.308 177.813 176.600 -0.159 0.000 1.031 55 K CA 0.230 56.483 56.287 -0.055 0.000 1.037 55 K CB 0.070 32.617 32.500 0.078 0.000 0.824 55 K HN 0.485 nan 8.250 nan 0.000 0.516 56 Y N 1.855 121.991 120.300 -0.274 0.000 2.173 56 Y HA -0.180 4.370 4.550 -0.001 0.000 0.282 56 Y C -0.961 174.827 175.900 -0.185 0.000 1.192 56 Y CA 0.962 58.777 58.100 -0.476 0.000 1.176 56 Y CB -2.343 35.456 38.460 -1.102 0.000 0.969 56 Y HN 0.023 nan 8.280 nan 0.000 0.519 57 P HA -0.115 nan 4.420 nan 0.000 0.219 57 P C 1.757 178.947 177.300 -0.182 0.000 1.150 57 P CA 1.720 64.611 63.100 -0.348 0.000 0.814 57 P CB 0.002 31.426 31.700 -0.459 0.000 0.787 58 V N 1.192 120.998 119.914 -0.180 0.000 2.407 58 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 58 V C 2.275 178.293 176.094 -0.128 0.000 1.041 58 V CA 2.048 64.267 62.300 -0.135 0.000 1.040 58 V CB -1.244 30.500 31.823 -0.131 0.000 0.671 58 V HN 0.043 nan 8.190 nan 0.000 0.455 59 D N 0.376 120.733 120.400 -0.072 0.000 2.144 59 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 59 D C 2.105 178.366 176.300 -0.065 0.000 0.984 59 D CA 1.244 55.195 54.000 -0.082 0.000 0.834 59 D CB -0.124 40.757 40.800 0.135 0.000 0.955 59 D HN 0.348 nan 8.370 nan 0.000 0.465 60 L N 0.579 121.813 121.223 0.019 0.000 2.109 60 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 60 L C 2.470 179.345 176.870 0.008 0.000 1.086 60 L CA 0.828 55.691 54.840 0.039 0.000 0.760 60 L CB -0.271 41.827 42.059 0.065 0.000 0.910 60 L HN -0.019 nan 8.230 nan 0.000 0.437 61 E N 0.730 120.913 120.200 -0.029 0.000 2.047 61 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 61 E C 2.350 178.949 176.600 -0.003 0.000 0.987 61 E CA 1.036 57.424 56.400 -0.020 0.000 0.799 61 E CB 0.008 29.683 29.700 -0.042 0.000 0.752 61 E HN 0.416 nan 8.360 nan 0.000 0.449 62 L N 0.514 121.699 121.223 -0.064 0.000 1.994 62 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 62 L C 2.746 179.688 176.870 0.121 0.000 1.071 62 L CA 1.218 56.024 54.840 -0.057 0.000 0.745 62 L CB -0.577 41.147 42.059 -0.559 0.000 0.892 62 L HN 0.236 nan 8.230 nan 0.000 0.431 63 A N -0.414 122.416 122.820 0.017 0.000 1.948 63 A HA -0.301 4.019 4.320 -0.001 0.000 0.220 63 A C 2.269 179.991 177.584 0.231 0.000 1.177 63 A CA 2.181 54.339 52.037 0.203 0.000 0.636 63 A CB -0.601 18.484 19.000 0.141 0.000 0.815 63 A HN 0.529 nan 8.150 nan 0.000 0.449 64 E N -0.351 119.936 120.200 0.146 0.000 2.072 64 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 64 E C 1.924 178.576 176.600 0.087 0.000 0.985 64 E CA 1.161 57.636 56.400 0.124 0.000 0.801 64 E CB -0.136 29.624 29.700 0.101 0.000 0.750 64 E HN 0.754 nan 8.360 nan 0.000 0.452 65 E N -0.559 119.675 120.200 0.058 0.000 2.110 65 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 65 E C 1.070 177.509 176.600 -0.269 0.000 0.988 65 E CA 1.010 57.337 56.400 -0.122 0.000 0.804 65 E CB -0.053 29.529 29.700 -0.196 0.000 0.745 65 E HN 0.413 nan 8.360 nan 0.000 0.458 66 Y N -0.537 119.838 120.300 0.126 0.000 2.495 66 Y HA 0.224 4.774 4.550 -0.001 0.000 0.293 66 Y C 1.460 177.414 175.900 0.090 0.000 1.186 66 Y CA 0.363 58.540 58.100 0.128 0.000 1.266 66 Y CB 0.728 39.346 38.460 0.263 0.000 1.101 66 Y HN 0.118 nan 8.280 nan 0.000 0.517 67 G N -0.594 108.279 108.800 0.121 0.000 2.199 67 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 67 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 67 G C 0.066 175.036 174.900 0.117 0.000 0.982 67 G CA 0.107 45.238 45.100 0.051 0.000 0.632 67 G HN 0.108 nan 8.290 nan 0.000 0.529 68 V N 2.446 122.498 119.914 0.230 0.000 2.458 68 V HA 0.257 4.376 4.120 -0.001 0.000 0.287 68 V C 1.181 177.382 176.094 0.178 0.000 1.009 68 V CA 0.943 63.394 62.300 0.251 0.000 1.091 68 V CB 0.869 32.870 31.823 0.297 0.000 0.960 68 V HN 0.679 nan 8.190 nan 0.000 0.476 69 N N 3.293 122.082 118.700 0.148 0.000 2.200 69 N HA 0.272 5.011 4.740 -0.001 0.000 0.224 69 N C 0.050 175.621 175.510 0.102 0.000 1.179 69 N CA 0.344 53.471 53.050 0.128 0.000 0.877 69 N CB 1.352 39.914 38.487 0.124 0.000 1.072 69 N HN 0.632 nan 8.380 nan 0.000 0.519 70 G N -0.071 108.772 108.800 0.073 0.000 2.718 70 G HA2 0.669 4.629 3.960 -0.001 0.000 0.295 70 G HA3 0.669 4.629 3.960 -0.001 0.000 0.295 70 G C -1.934 173.097 174.900 0.217 0.000 1.421 70 G CA -0.701 44.462 45.100 0.106 0.000 0.902 70 G HN 0.204 nan 8.290 nan 0.000 0.501 71 I N 0.158 120.935 120.570 0.345 0.000 2.722 71 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 71 I C -0.854 175.367 176.117 0.172 0.000 1.267 71 I CA -0.969 60.482 61.300 0.252 0.000 1.036 71 I CB 1.972 40.069 38.000 0.163 0.000 1.281 71 I HN 0.473 nan 8.210 nan 0.000 0.423 72 R N 7.152 127.660 120.500 0.013 0.000 2.368 72 R HA 0.758 5.097 4.340 -0.001 0.000 0.302 72 R C -1.077 175.218 176.300 -0.008 0.000 1.002 72 R CA -0.498 55.543 56.100 -0.099 0.000 0.929 72 R CB 1.762 31.901 30.300 -0.268 0.000 1.073 72 R HN 0.522 nan 8.270 nan 0.000 0.464 73 I N 0.366 120.957 120.570 0.036 0.000 3.095 73 I HA 0.302 4.472 4.170 -0.001 0.000 0.310 73 I C -0.541 175.632 176.117 0.093 0.000 1.196 73 I CA -0.733 60.620 61.300 0.088 0.000 0.985 73 I CB 2.633 40.737 38.000 0.173 0.000 1.250 73 I HN 0.659 nan 8.210 nan 0.000 0.446 74 S N 3.499 119.276 115.700 0.129 0.000 2.548 74 S HA 0.706 5.175 4.470 -0.001 0.000 0.286 74 S C -0.972 173.690 174.600 0.103 0.000 1.098 74 S CA -0.766 57.512 58.200 0.130 0.000 0.930 74 S CB 1.725 65.031 63.200 0.177 0.000 1.070 74 S HN 0.431 nan 8.310 nan 0.000 0.480 75 I N 2.141 122.714 120.570 0.005 0.000 2.353 75 I HA 0.464 4.634 4.170 -0.001 0.000 0.293 75 I C 0.593 176.798 176.117 0.146 0.000 0.992 75 I CA -0.803 60.344 61.300 -0.255 0.000 1.268 75 I CB 1.501 39.252 38.000 -0.414 0.000 1.387 75 I HN 0.916 nan 8.210 nan 0.000 0.478 76 A N 7.085 130.068 122.820 0.272 0.000 2.544 76 A HA -0.006 4.313 4.320 -0.001 0.000 0.301 76 A C 0.824 178.654 177.584 0.409 0.000 1.368 76 A CA -0.393 51.867 52.037 0.372 0.000 1.045 76 A CB -0.318 18.918 19.000 0.394 0.000 1.129 76 A HN 0.976 nan 8.150 nan 0.000 0.540 77 W N 3.452 124.829 121.300 0.128 0.000 2.290 77 W HA -0.312 4.347 4.660 -0.001 0.000 0.311 77 W C 1.918 178.449 176.519 0.020 0.000 1.238 77 W CA 2.554 59.810 57.345 -0.148 0.000 1.255 77 W CB -0.851 28.394 29.460 -0.358 0.000 1.145 77 W HN 0.764 nan 8.180 nan 0.000 0.506 78 S N -0.399 115.477 115.700 0.293 0.000 2.603 78 S HA -0.001 4.468 4.470 -0.001 0.000 0.229 78 S C 1.800 176.518 174.600 0.198 0.000 0.972 78 S CA 0.776 59.074 58.200 0.164 0.000 0.935 78 S CB -0.222 63.011 63.200 0.055 0.000 0.769 78 S HN 0.405 nan 8.310 nan 0.000 0.536 79 R N -0.358 120.304 120.500 0.270 0.000 2.225 79 R HA 0.340 4.680 4.340 -0.001 0.000 0.194 79 R C 1.501 177.941 176.300 0.234 0.000 0.957 79 R CA 0.276 56.526 56.100 0.251 0.000 1.042 79 R CB 0.080 30.591 30.300 0.351 0.000 1.004 79 R HN 0.342 nan 8.270 nan 0.000 0.509 80 I N -0.108 120.612 120.570 0.250 0.000 2.272 80 I HA -0.052 4.117 4.170 -0.001 0.000 0.235 80 I C 0.329 176.323 176.117 -0.204 0.000 1.071 80 I CA 1.267 62.585 61.300 0.030 0.000 1.374 80 I CB -0.501 37.536 38.000 0.061 0.000 1.121 80 I HN -0.079 nan 8.210 nan 0.000 0.420 81 F N 1.975 122.044 119.950 0.198 0.000 2.291 81 F HA 0.360 4.886 4.527 -0.001 0.000 0.368 81 F C -1.608 174.263 175.800 0.118 0.000 1.085 81 F CA -2.347 55.733 58.000 0.134 0.000 1.165 81 F CB 0.192 39.323 39.000 0.218 0.000 1.429 81 F HN -0.075 nan 8.300 nan 0.000 0.503 82 P HA -0.159 nan 4.420 nan 0.000 0.221 82 P C 1.059 178.390 177.300 0.052 0.000 1.141 82 P CA 1.547 64.710 63.100 0.106 0.000 0.794 82 P CB 0.089 31.832 31.700 0.072 0.000 0.764 83 T N -6.983 107.600 114.554 0.048 0.000 3.288 83 T HA 0.527 4.876 4.350 -0.001 0.000 0.293 83 T C 1.336 176.049 174.700 0.022 0.000 1.008 83 T CA 0.169 62.253 62.100 -0.027 0.000 0.929 83 T CB -0.084 68.711 68.868 -0.122 0.000 1.152 83 T HN 0.201 nan 8.240 nan 0.000 0.517 84 G N 1.422 110.280 108.800 0.097 0.000 2.417 84 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.233 84 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.233 84 G C -0.080 175.146 174.900 0.545 0.000 1.103 84 G CA 0.787 46.042 45.100 0.258 0.000 0.647 84 G HN 1.200 nan 8.290 nan 0.000 0.512 85 Y N -3.148 117.212 120.300 0.100 0.000 2.840 85 Y HA 0.669 5.219 4.550 -0.001 0.000 0.324 85 Y C 1.113 176.966 175.900 -0.078 0.000 1.378 85 Y CA 0.046 58.010 58.100 -0.227 0.000 1.077 85 Y CB 0.580 38.905 38.460 -0.225 0.000 1.361 85 Y HN 1.899 nan 8.280 nan 0.000 0.459 86 G N 0.687 109.347 108.800 -0.233 0.000 2.603 86 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.245 86 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.245 86 G C -0.943 173.999 174.900 0.070 0.000 1.195 86 G CA -0.052 44.950 45.100 -0.164 0.000 0.953 86 G HN 0.929 nan 8.290 nan 0.000 0.566 87 E N 0.074 120.320 120.200 0.077 0.000 2.338 87 E HA 0.478 4.828 4.350 -0.001 0.000 0.272 87 E C 0.421 177.125 176.600 0.175 0.000 1.029 87 E CA -0.466 56.010 56.400 0.128 0.000 0.872 87 E CB 1.872 31.606 29.700 0.056 0.000 1.015 87 E HN 0.465 nan 8.360 nan 0.000 0.417 88 V N 2.894 122.832 119.914 0.039 0.000 3.003 88 V HA 0.012 4.132 4.120 -0.001 0.000 0.305 88 V C 0.223 176.254 176.094 -0.105 0.000 1.078 88 V CA -0.350 61.782 62.300 -0.279 0.000 1.083 88 V CB 1.120 32.759 31.823 -0.307 0.000 1.039 88 V HN 0.626 nan 8.190 nan 0.000 0.481 89 N N 2.218 120.849 118.700 -0.114 0.000 2.469 89 N HA 0.187 4.927 4.740 -0.001 0.000 0.253 89 N C 0.852 176.392 175.510 0.050 0.000 0.970 89 N CA -0.391 52.662 53.050 0.005 0.000 0.940 89 N CB 1.207 39.717 38.487 0.039 0.000 1.128 89 N HN 0.567 nan 8.380 nan 0.000 0.503 90 E N 3.147 123.386 120.200 0.064 0.000 2.070 90 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 90 E C 0.753 177.420 176.600 0.112 0.000 1.004 90 E CA 1.458 57.912 56.400 0.091 0.000 0.805 90 E CB 0.093 29.839 29.700 0.075 0.000 0.744 90 E HN 0.679 nan 8.360 nan 0.000 0.451 91 K N 0.062 120.523 120.400 0.102 0.000 2.148 91 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 91 K C 2.260 178.949 176.600 0.147 0.000 1.050 91 K CA 0.998 57.353 56.287 0.114 0.000 0.942 91 K CB -0.285 32.275 32.500 0.100 0.000 0.724 91 K HN 0.147 nan 8.250 nan 0.000 0.446 92 G N 1.494 110.393 108.800 0.164 0.000 2.453 92 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 92 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 92 G C 1.614 176.702 174.900 0.313 0.000 1.201 92 G CA 0.826 46.066 45.100 0.233 0.000 0.784 92 G HN 0.073 nan 8.290 nan 0.000 0.545 93 V N 1.225 121.338 119.914 0.331 0.000 2.370 93 V HA -0.271 3.848 4.120 -0.001 0.000 0.252 93 V C 2.622 178.889 176.094 0.289 0.000 1.068 93 V CA 2.485 65.030 62.300 0.408 0.000 1.061 93 V CB -0.528 31.470 31.823 0.293 0.000 0.656 93 V HN 0.664 nan 8.190 nan 0.000 0.455 94 E N -0.359 119.968 120.200 0.213 0.000 2.106 94 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 94 E C 2.121 178.745 176.600 0.039 0.000 0.984 94 E CA 1.489 57.991 56.400 0.171 0.000 0.806 94 E CB -0.228 29.549 29.700 0.129 0.000 0.750 94 E HN 0.573 nan 8.360 nan 0.000 0.458 95 F N 0.684 120.499 119.950 -0.225 0.000 2.095 95 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 95 F C 1.637 176.989 175.800 -0.747 0.000 1.104 95 F CA 1.597 59.262 58.000 -0.558 0.000 1.232 95 F CB -0.617 37.944 39.000 -0.733 0.000 0.987 95 F HN 0.062 nan 8.300 nan 0.000 0.475 96 Y N -0.296 119.626 120.300 -0.630 0.000 2.274 96 Y HA -0.203 4.347 4.550 -0.001 0.000 0.290 96 Y C 2.803 178.047 175.900 -1.094 0.000 1.145 96 Y CA 1.706 59.096 58.100 -1.184 0.000 1.203 96 Y CB -1.124 36.699 38.460 -1.061 0.000 0.984 96 Y HN 0.187 nan 8.280 nan 0.000 0.533 97 H N 0.236 119.199 119.070 -0.179 0.000 2.357 97 H HA -0.076 4.480 4.556 -0.001 0.000 0.301 97 H C 1.977 177.196 175.328 -0.181 0.000 1.082 97 H CA 1.282 57.350 56.048 0.032 0.000 1.342 97 H CB 0.019 29.865 29.762 0.140 0.000 1.389 97 H HN 0.337 nan 8.280 nan 0.000 0.511 98 K N 0.115 120.381 120.400 -0.223 0.000 2.057 98 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 98 K C 2.226 178.536 176.600 -0.483 0.000 1.049 98 K CA 0.827 56.944 56.287 -0.282 0.000 0.931 98 K CB -0.223 32.109 32.500 -0.280 0.000 0.714 98 K HN 0.031 nan 8.250 nan 0.000 0.440 99 L N 0.732 121.363 121.223 -0.986 0.000 1.976 99 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 99 L C 2.023 178.606 176.870 -0.478 0.000 1.071 99 L CA 1.736 55.921 54.840 -1.091 0.000 0.746 99 L CB -0.547 40.596 42.059 -1.527 0.000 0.890 99 L HN -0.015 nan 8.230 nan 0.000 0.432 100 F N 0.347 120.116 119.950 -0.301 0.000 2.126 100 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 100 F C 2.615 178.336 175.800 -0.132 0.000 1.096 100 F CA 0.963 58.834 58.000 -0.215 0.000 1.255 100 F CB -1.853 37.094 39.000 -0.089 0.000 0.997 100 F HN 0.227 nan 8.300 nan 0.000 0.479 101 A N -0.314 122.596 122.820 0.149 0.000 1.933 101 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 101 A C 2.271 179.900 177.584 0.075 0.000 1.175 101 A CA 1.607 53.735 52.037 0.153 0.000 0.628 101 A CB -0.590 18.466 19.000 0.094 0.000 0.814 101 A HN 0.311 nan 8.150 nan 0.000 0.444 102 E N -0.517 119.686 120.200 0.005 0.000 2.106 102 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 102 E C 2.166 178.762 176.600 -0.007 0.000 0.984 102 E CA 1.164 57.572 56.400 0.013 0.000 0.806 102 E CB -0.363 29.378 29.700 0.070 0.000 0.750 102 E HN 0.677 nan 8.360 nan 0.000 0.458 103 C N 0.420 119.694 119.300 -0.045 0.000 2.432 103 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 103 C C 2.523 177.465 174.990 -0.081 0.000 1.249 103 C CA 0.370 59.345 59.018 -0.072 0.000 1.725 103 C CB -1.224 26.430 27.740 -0.142 0.000 2.028 103 C HN 0.465 nan 8.230 nan 0.000 0.477 104 H N 1.501 120.584 119.070 0.021 0.000 2.353 104 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 104 H C 2.306 177.574 175.328 -0.100 0.000 1.090 104 H CA 1.864 57.909 56.048 -0.006 0.000 1.327 104 H CB -0.483 29.288 29.762 0.016 0.000 1.383 104 H HN 0.658 nan 8.280 nan 0.000 0.508 105 K N 0.498 120.895 120.400 -0.005 0.000 2.366 105 K HA -0.018 4.302 4.320 -0.001 0.000 0.198 105 K C 1.534 177.895 176.600 -0.398 0.000 1.044 105 K CA 0.655 56.846 56.287 -0.160 0.000 0.973 105 K CB 0.313 32.770 32.500 -0.071 0.000 0.767 105 K HN -0.052 nan 8.250 nan 0.000 0.475 106 R N 0.533 120.876 120.500 -0.262 0.000 2.317 106 R HA 0.052 4.392 4.340 -0.001 0.000 0.208 106 R C -0.346 175.873 176.300 -0.136 0.000 0.914 106 R CA 0.464 56.440 56.100 -0.206 0.000 1.060 106 R CB -0.586 29.690 30.300 -0.040 0.000 1.015 106 R HN 0.549 nan 8.270 nan 0.000 0.498 107 H N -2.532 116.591 119.070 0.088 0.000 3.109 107 H HA -0.114 4.441 4.556 -0.001 0.000 0.245 107 H C -0.590 174.798 175.328 0.100 0.000 1.187 107 H CA 0.455 56.561 56.048 0.097 0.000 1.136 107 H CB -1.826 27.982 29.762 0.075 0.000 1.243 107 H HN -0.115 nan 8.280 nan 0.000 0.328 108 V N 1.437 121.439 119.914 0.147 0.000 2.333 108 V HA 0.138 4.257 4.120 -0.001 0.000 0.274 108 V C 0.693 176.853 176.094 0.110 0.000 1.028 108 V CA -0.503 61.879 62.300 0.136 0.000 0.851 108 V CB 1.393 33.285 31.823 0.116 0.000 1.000 108 V HN 0.267 nan 8.190 nan 0.000 0.456 109 E N 8.908 129.206 120.200 0.163 0.000 2.366 109 E HA 0.188 4.538 4.350 -0.001 0.000 0.266 109 E C -2.348 174.358 176.600 0.178 0.000 1.015 109 E CA -1.396 55.104 56.400 0.166 0.000 0.906 109 E CB 0.899 30.747 29.700 0.246 0.000 0.979 109 E HN 0.419 nan 8.360 nan 0.000 0.443 110 P HA 0.146 nan 4.420 nan 0.000 0.293 110 P C -1.156 176.052 177.300 -0.153 0.000 1.300 110 P CA -0.277 62.797 63.100 -0.043 0.000 0.792 110 P CB 0.377 31.943 31.700 -0.223 0.000 0.925 111 F N 2.671 122.501 119.950 -0.201 0.000 2.347 111 F HA 0.227 4.754 4.527 -0.001 0.000 0.366 111 F C 0.304 175.944 175.800 -0.267 0.000 1.107 111 F CA -0.716 57.123 58.000 -0.269 0.000 1.058 111 F CB 1.392 40.124 39.000 -0.447 0.000 1.236 111 F HN 0.014 nan 8.300 nan 0.000 0.456 112 V N 2.910 122.646 119.914 -0.296 0.000 2.427 112 V HA 0.460 4.580 4.120 -0.001 0.000 0.286 112 V C 0.094 176.141 176.094 -0.078 0.000 1.034 112 V CA -0.575 61.544 62.300 -0.302 0.000 0.893 112 V CB 1.580 32.936 31.823 -0.779 0.000 0.982 112 V HN 0.681 nan 8.190 nan 0.000 0.452 113 T N 5.655 120.238 114.554 0.047 0.000 2.824 113 T HA 0.504 4.853 4.350 -0.001 0.000 0.280 113 T C 1.083 175.904 174.700 0.202 0.000 0.995 113 T CA -0.450 61.739 62.100 0.149 0.000 1.009 113 T CB 1.750 70.708 68.868 0.149 0.000 0.955 113 T HN 0.406 nan 8.240 nan 0.000 0.452 114 L N 1.138 122.506 121.223 0.243 0.000 2.131 114 L HA 0.130 4.469 4.340 -0.001 0.000 0.206 114 L C 1.170 178.355 176.870 0.525 0.000 1.087 114 L CA 0.892 55.915 54.840 0.305 0.000 0.767 114 L CB 0.036 42.161 42.059 0.111 0.000 0.917 114 L HN 0.640 nan 8.230 nan 0.000 0.441 115 H N -0.880 118.391 119.070 0.335 0.000 2.744 115 H HA 0.254 4.810 4.556 -0.001 0.000 0.339 115 H C -1.503 174.004 175.328 0.298 0.000 1.004 115 H CA -0.485 55.821 56.048 0.429 0.000 1.257 115 H CB 1.241 31.320 29.762 0.529 0.000 1.552 115 H HN 0.118 nan 8.280 nan 0.000 0.522 116 H N 6.610 125.559 119.070 -0.203 0.000 2.607 116 H HA 0.156 4.712 4.556 -0.001 0.000 0.248 116 H C -0.424 174.655 175.328 -0.414 0.000 1.355 116 H CA -0.496 55.348 56.048 -0.340 0.000 1.524 116 H CB -0.255 29.400 29.762 -0.178 0.000 1.563 116 H HN 0.579 nan 8.280 nan 0.000 0.509 117 F N 1.668 121.436 119.950 -0.304 0.000 3.100 117 F HA -0.275 4.252 4.527 -0.001 0.000 0.284 117 F C -0.048 175.640 175.800 -0.187 0.000 0.875 117 F CA 1.278 59.064 58.000 -0.357 0.000 1.039 117 F CB -2.008 36.453 39.000 -0.900 0.000 1.111 117 F HN 0.670 nan 8.300 nan 0.000 0.575 118 D N -1.627 118.724 120.400 -0.083 0.000 2.879 118 D HA 0.212 4.852 4.640 -0.001 0.000 0.351 118 D C 0.025 176.410 176.300 0.142 0.000 1.239 118 D CA -0.259 53.783 54.000 0.071 0.000 0.771 118 D CB -0.332 40.520 40.800 0.087 0.000 1.176 118 D HN 0.012 nan 8.370 nan 0.000 0.496 119 T N 2.190 116.924 114.554 0.300 0.000 2.902 119 T HA 0.186 4.535 4.350 -0.001 0.000 0.301 119 T C -2.306 172.300 174.700 -0.158 0.000 1.012 119 T CA -0.391 61.810 62.100 0.169 0.000 1.151 119 T CB 0.725 69.756 68.868 0.271 0.000 0.946 119 T HN 0.128 nan 8.240 nan 0.000 0.542 120 P HA 0.020 nan 4.420 nan 0.000 0.264 120 P C 1.004 178.173 177.300 -0.218 0.000 1.183 120 P CA -0.065 62.813 63.100 -0.370 0.000 0.763 120 P CB 0.512 31.859 31.700 -0.589 0.000 0.807 121 E N 3.536 123.662 120.200 -0.123 0.000 2.065 121 E HA -0.338 4.012 4.350 -0.001 0.000 0.201 121 E C 1.809 178.382 176.600 -0.045 0.000 1.016 121 E CA 2.035 58.395 56.400 -0.068 0.000 0.818 121 E CB -0.393 29.278 29.700 -0.048 0.000 0.749 121 E HN 0.490 nan 8.360 nan 0.000 0.453 122 A N 1.164 123.949 122.820 -0.059 0.000 1.929 122 A HA -0.241 4.078 4.320 -0.001 0.000 0.221 122 A C 2.266 179.808 177.584 -0.069 0.000 1.211 122 A CA 2.316 54.329 52.037 -0.040 0.000 0.657 122 A CB -0.903 18.088 19.000 -0.015 0.000 0.827 122 A HN 0.384 nan 8.150 nan 0.000 0.462 123 L N -2.672 118.466 121.223 -0.141 0.000 2.375 123 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 123 L C 2.562 179.310 176.870 -0.204 0.000 1.108 123 L CA 0.935 55.644 54.840 -0.218 0.000 0.830 123 L CB -0.843 41.004 42.059 -0.353 0.000 0.959 123 L HN 0.532 nan 8.230 nan 0.000 0.457 124 H N 1.335 120.280 119.070 -0.208 0.000 2.299 124 H HA -0.061 4.494 4.556 -0.001 0.000 0.302 124 H C 1.717 176.976 175.328 -0.116 0.000 1.078 124 H CA 1.702 57.656 56.048 -0.156 0.000 1.323 124 H CB 0.319 29.991 29.762 -0.151 0.000 1.381 124 H HN 0.217 nan 8.280 nan 0.000 0.498 125 S N 1.031 116.759 115.700 0.048 0.000 2.805 125 S HA -0.054 4.415 4.470 -0.001 0.000 0.230 125 S C 1.067 175.635 174.600 -0.054 0.000 0.968 125 S CA 0.196 58.408 58.200 0.020 0.000 0.976 125 S CB -0.274 62.947 63.200 0.035 0.000 0.787 125 S HN 0.400 nan 8.310 nan 0.000 0.533 126 N N 0.322 118.954 118.700 -0.114 0.000 2.365 126 N HA 0.180 4.919 4.740 -0.001 0.000 0.257 126 N C 0.707 176.127 175.510 -0.150 0.000 1.287 126 N CA 0.562 53.541 53.050 -0.117 0.000 0.882 126 N CB 0.704 39.114 38.487 -0.127 0.000 1.250 126 N HN 0.415 nan 8.380 nan 0.000 0.507 127 G N 1.393 110.089 108.800 -0.172 0.000 2.144 127 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 127 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 127 G C 0.302 175.083 174.900 -0.199 0.000 0.988 127 G CA 0.465 45.465 45.100 -0.167 0.000 0.659 127 G HN 0.509 nan 8.290 nan 0.000 0.522 128 D N -1.153 119.060 120.400 -0.312 0.000 3.584 128 D HA -0.278 4.361 4.640 -0.001 0.000 0.153 128 D C 1.013 177.140 176.300 -0.288 0.000 0.949 128 D CA 2.336 56.144 54.000 -0.320 0.000 1.011 128 D CB -1.152 39.487 40.800 -0.268 0.000 0.476 128 D HN 0.492 nan 8.370 nan 0.000 0.460 129 F N -0.281 119.629 119.950 -0.066 0.000 2.773 129 F HA 0.292 4.819 4.527 -0.001 0.000 0.304 129 F C 1.748 177.522 175.800 -0.043 0.000 1.129 129 F CA -0.066 57.904 58.000 -0.050 0.000 1.378 129 F CB 0.078 39.025 39.000 -0.089 0.000 1.095 129 F HN 0.120 nan 8.300 nan 0.000 0.565 130 L N -0.770 120.476 121.223 0.039 0.000 2.418 130 L HA -0.015 4.325 4.340 -0.001 0.000 0.218 130 L C 0.809 177.657 176.870 -0.036 0.000 1.125 130 L CA 0.279 55.106 54.840 -0.022 0.000 0.835 130 L CB -0.236 41.742 42.059 -0.134 0.000 0.953 130 L HN -0.014 nan 8.230 nan 0.000 0.454 131 N N 0.777 119.435 118.700 -0.070 0.000 2.462 131 N HA 0.097 4.837 4.740 -0.001 0.000 0.242 131 N C 0.884 176.355 175.510 -0.065 0.000 1.010 131 N CA 0.004 53.002 53.050 -0.086 0.000 0.939 131 N CB 0.829 39.230 38.487 -0.144 0.000 1.127 131 N HN 0.031 nan 8.380 nan 0.000 0.509 132 R N 1.745 122.238 120.500 -0.012 0.000 2.249 132 R HA -0.156 4.183 4.340 -0.001 0.000 0.230 132 R C 1.273 177.583 176.300 0.016 0.000 1.121 132 R CA 0.996 57.112 56.100 0.028 0.000 0.997 132 R CB 0.186 30.514 30.300 0.047 0.000 0.867 132 R HN 0.685 nan 8.270 nan 0.000 0.465 133 E N 0.929 121.106 120.200 -0.037 0.000 2.051 133 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 133 E C 1.297 177.842 176.600 -0.091 0.000 0.991 133 E CA 1.065 57.439 56.400 -0.044 0.000 0.799 133 E CB 0.099 29.735 29.700 -0.107 0.000 0.748 133 E HN 0.255 nan 8.360 nan 0.000 0.449 134 N N 0.631 119.184 118.700 -0.245 0.000 2.364 134 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 134 N C 1.747 177.222 175.510 -0.058 0.000 1.022 134 N CA 0.687 53.533 53.050 -0.340 0.000 0.883 134 N CB -0.154 38.027 38.487 -0.510 0.000 0.965 134 N HN 0.315 nan 8.380 nan 0.000 0.438 135 I N 1.042 121.658 120.570 0.077 0.000 2.179 135 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 135 I C 1.971 178.298 176.117 0.350 0.000 1.088 135 I CA 1.010 62.494 61.300 0.307 0.000 1.357 135 I CB -0.115 38.035 38.000 0.251 0.000 1.051 135 I HN 0.054 nan 8.210 nan 0.000 0.409 136 E N 0.386 120.740 120.200 0.257 0.000 2.058 136 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 136 E C 2.116 178.876 176.600 0.268 0.000 0.997 136 E CA 1.615 58.153 56.400 0.229 0.000 0.801 136 E CB -0.628 29.174 29.700 0.170 0.000 0.746 136 E HN 0.589 nan 8.360 nan 0.000 0.450 137 H N -0.522 118.613 119.070 0.108 0.000 2.456 137 H HA -0.078 4.478 4.556 -0.001 0.000 0.296 137 H C 1.660 177.104 175.328 0.194 0.000 1.079 137 H CA 1.014 57.151 56.048 0.148 0.000 1.322 137 H CB -0.527 29.383 29.762 0.247 0.000 1.388 137 H HN 0.161 nan 8.280 nan 0.000 0.538 138 F N 0.791 120.914 119.950 0.288 0.000 2.060 138 F HA -0.115 4.411 4.527 -0.001 0.000 0.295 138 F C 1.985 177.780 175.800 -0.009 0.000 1.120 138 F CA 0.874 58.934 58.000 0.100 0.000 1.205 138 F CB -0.626 38.622 39.000 0.414 0.000 0.986 138 F HN -0.009 nan 8.300 nan 0.000 0.470 139 I N 1.223 121.778 120.570 -0.025 0.000 2.248 139 I HA -0.332 3.838 4.170 -0.001 0.000 0.248 139 I C 1.989 177.952 176.117 -0.255 0.000 1.107 139 I CA 1.712 62.903 61.300 -0.182 0.000 1.373 139 I CB -0.918 37.105 38.000 0.038 0.000 1.055 139 I HN 0.161 nan 8.210 nan 0.000 0.418 140 D N -1.046 119.264 120.400 -0.150 0.000 2.117 140 D HA -0.235 4.405 4.640 -0.001 0.000 0.198 140 D C 2.061 178.259 176.300 -0.171 0.000 0.982 140 D CA 1.181 55.096 54.000 -0.142 0.000 0.828 140 D CB -0.446 40.265 40.800 -0.149 0.000 0.967 140 D HN 0.408 nan 8.370 nan 0.000 0.464 141 Y N 1.574 121.621 120.300 -0.422 0.000 2.145 141 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 141 Y C 2.107 177.723 175.900 -0.473 0.000 1.145 141 Y CA 1.609 59.455 58.100 -0.425 0.000 1.148 141 Y CB -0.683 37.208 38.460 -0.947 0.000 0.981 141 Y HN -0.055 nan 8.280 nan 0.000 0.507 142 A N 1.205 123.372 122.820 -1.088 0.000 1.851 142 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 142 A C 2.550 179.333 177.584 -1.335 0.000 1.195 142 A CA 2.560 53.710 52.037 -1.478 0.000 0.622 142 A CB -1.737 16.422 19.000 -1.402 0.000 0.831 142 A HN 0.710 nan 8.150 nan 0.000 0.444 143 A N -1.249 121.164 122.820 -0.679 0.000 1.927 143 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 143 A C 2.104 179.580 177.584 -0.179 0.000 1.185 143 A CA 2.006 53.896 52.037 -0.246 0.000 0.639 143 A CB -0.837 18.127 19.000 -0.060 0.000 0.820 143 A HN 0.863 nan 8.150 nan 0.000 0.451 144 F N 0.220 120.002 119.950 -0.279 0.000 2.146 144 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 144 F C 2.406 178.070 175.800 -0.228 0.000 1.096 144 F CA 1.811 59.732 58.000 -0.132 0.000 1.275 144 F CB -0.537 38.517 39.000 0.090 0.000 1.008 144 F HN 0.288 nan 8.300 nan 0.000 0.480 145 C N 0.295 119.407 119.300 -0.313 0.000 2.435 145 C HA -0.129 4.330 4.460 -0.001 0.000 0.279 145 C C 2.621 177.384 174.990 -0.379 0.000 1.321 145 C CA 0.414 59.272 59.018 -0.266 0.000 1.752 145 C CB -1.695 25.819 27.740 -0.377 0.000 1.959 145 C HN 0.483 nan 8.230 nan 0.000 0.500 146 F N 1.390 120.919 119.950 -0.702 0.000 2.171 146 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 146 F C 2.394 177.767 175.800 -0.711 0.000 1.090 146 F CA 1.687 59.105 58.000 -0.969 0.000 1.293 146 F CB -1.005 37.338 39.000 -1.095 0.000 1.013 146 F HN 0.211 nan 8.300 nan 0.000 0.486 147 E N 0.359 120.413 120.200 -0.243 0.000 2.033 147 E HA -0.167 4.182 4.350 -0.001 0.000 0.189 147 E C 2.108 178.563 176.600 -0.240 0.000 0.979 147 E CA 1.146 57.476 56.400 -0.116 0.000 0.802 147 E CB -0.177 29.451 29.700 -0.120 0.000 0.763 147 E HN 0.197 nan 8.360 nan 0.000 0.449 148 E N -0.829 119.037 120.200 -0.556 0.000 2.150 148 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 148 E C -0.305 175.942 176.600 -0.589 0.000 0.985 148 E CA 0.725 56.679 56.400 -0.743 0.000 0.814 148 E CB -0.073 28.789 29.700 -1.397 0.000 0.752 148 E HN 0.180 nan 8.360 nan 0.000 0.466 149 F N 1.087 121.090 119.950 0.087 0.000 2.318 149 F HA 0.316 4.843 4.527 -0.001 0.000 0.356 149 F C -1.695 174.248 175.800 0.238 0.000 1.109 149 F CA -2.321 55.838 58.000 0.265 0.000 1.234 149 F CB 1.501 40.685 39.000 0.307 0.000 1.545 149 F HN 0.019 nan 8.300 nan 0.000 0.534 150 P HA -0.042 nan 4.420 nan 0.000 0.236 150 P C 0.476 177.867 177.300 0.151 0.000 1.177 150 P CA 0.801 64.017 63.100 0.193 0.000 0.773 150 P CB 0.336 32.105 31.700 0.115 0.000 0.878 151 E N -0.271 120.038 120.200 0.181 0.000 2.418 151 E HA 0.007 4.356 4.350 -0.001 0.000 0.197 151 E C 0.588 177.232 176.600 0.073 0.000 1.026 151 E CA 0.301 56.779 56.400 0.132 0.000 0.862 151 E CB -0.423 29.448 29.700 0.285 0.000 0.799 151 E HN 0.092 nan 8.360 nan 0.000 0.518 152 V N 2.652 122.512 119.914 -0.089 0.000 2.461 152 V HA 0.045 4.164 4.120 -0.001 0.000 0.275 152 V C 0.716 176.657 176.094 -0.256 0.000 1.047 152 V CA -0.309 61.760 62.300 -0.385 0.000 0.955 152 V CB 1.312 32.593 31.823 -0.903 0.000 0.988 152 V HN 0.205 nan 8.190 nan 0.000 0.471 153 N N 2.739 121.226 118.700 -0.355 0.000 2.388 153 N HA 0.086 4.826 4.740 -0.001 0.000 0.176 153 N C -0.436 174.591 175.510 -0.805 0.000 1.062 153 N CA 0.627 53.386 53.050 -0.485 0.000 0.895 153 N CB 0.416 38.565 38.487 -0.563 0.000 1.018 153 N HN 0.648 nan 8.380 nan 0.000 0.456 154 Y N -0.920 119.082 120.300 -0.496 0.000 2.376 154 Y HA 0.412 4.962 4.550 -0.001 0.000 0.340 154 Y C -0.843 174.765 175.900 -0.485 0.000 0.965 154 Y CA -1.022 56.802 58.100 -0.460 0.000 1.078 154 Y CB 1.126 38.968 38.460 -1.031 0.000 1.193 154 Y HN -0.143 nan 8.280 nan 0.000 0.452 155 W N 1.297 122.597 121.300 -0.000 0.000 2.915 155 W HA 0.636 5.296 4.660 -0.001 0.000 0.337 155 W C -0.855 175.691 176.519 0.045 0.000 1.102 155 W CA -0.826 56.485 57.345 -0.056 0.000 1.224 155 W CB 2.412 31.725 29.460 -0.245 0.000 1.416 155 W HN 0.440 nan 8.180 nan 0.000 0.503 156 T N -1.998 112.751 114.554 0.327 0.000 2.861 156 T HA 0.405 4.755 4.350 -0.001 0.000 0.287 156 T C 0.643 175.459 174.700 0.194 0.000 1.003 156 T CA -0.312 61.924 62.100 0.226 0.000 0.977 156 T CB 1.594 70.600 68.868 0.229 0.000 0.996 156 T HN 0.476 nan 8.240 nan 0.000 0.448 157 T N 1.091 115.734 114.554 0.148 0.000 2.623 157 T HA 0.193 4.542 4.350 -0.001 0.000 0.254 157 T C 0.212 174.844 174.700 -0.113 0.000 1.075 157 T CA 0.563 62.694 62.100 0.052 0.000 1.177 157 T CB -0.650 68.310 68.868 0.152 0.000 0.869 157 T HN 0.531 nan 8.240 nan 0.000 0.403 158 F N 1.829 121.846 119.950 0.112 0.000 2.492 158 F HA 0.597 5.123 4.527 -0.001 0.000 0.327 158 F C 0.071 175.842 175.800 -0.048 0.000 1.079 158 F CA -1.600 56.426 58.000 0.043 0.000 0.967 158 F CB 1.332 40.282 39.000 -0.083 0.000 1.169 158 F HN 0.150 nan 8.300 nan 0.000 0.472 159 N N 1.473 120.222 118.700 0.082 0.000 2.444 159 N HA 0.262 5.002 4.740 -0.001 0.000 0.262 159 N C -1.437 173.980 175.510 -0.155 0.000 0.974 159 N CA -0.216 52.715 53.050 -0.199 0.000 0.933 159 N CB 0.444 38.522 38.487 -0.681 0.000 1.137 159 N HN 0.637 nan 8.380 nan 0.000 0.498 160 E N 2.559 122.756 120.200 -0.005 0.000 2.937 160 E HA -0.222 4.128 4.350 -0.001 0.000 0.152 160 E C 0.317 177.008 176.600 0.152 0.000 1.769 160 E CA 0.123 56.592 56.400 0.116 0.000 0.688 160 E CB -0.861 28.955 29.700 0.193 0.000 1.091 160 E HN 0.680 nan 8.360 nan 0.000 0.362 161 I N 0.490 121.094 120.570 0.056 0.000 2.286 161 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 161 I C 2.563 178.617 176.117 -0.105 0.000 1.104 161 I CA 1.447 62.700 61.300 -0.078 0.000 1.397 161 I CB -0.325 37.556 38.000 -0.198 0.000 1.072 161 I HN 0.572 nan 8.210 nan 0.000 0.417 162 G N 1.989 110.665 108.800 -0.207 0.000 2.514 162 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 162 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 162 G C -0.667 174.262 174.900 0.049 0.000 1.198 162 G CA 0.858 45.829 45.100 -0.214 0.000 0.780 162 G HN 0.285 nan 8.290 nan 0.000 0.565 163 P HA -0.001 nan 4.420 nan 0.000 0.221 163 P C 1.760 179.040 177.300 -0.034 0.000 1.145 163 P CA 0.641 63.755 63.100 0.024 0.000 0.795 163 P CB 0.005 31.758 31.700 0.089 0.000 0.775 164 I N -1.289 119.303 120.570 0.036 0.000 2.235 164 I HA -0.102 4.067 4.170 -0.001 0.000 0.241 164 I C 2.501 178.567 176.117 -0.086 0.000 1.085 164 I CA 1.575 62.872 61.300 -0.005 0.000 1.378 164 I CB -1.231 36.804 38.000 0.059 0.000 1.076 164 I HN -0.003 nan 8.210 nan 0.000 0.415 165 G N 0.675 109.491 108.800 0.027 0.000 2.440 165 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.218 165 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.218 165 G C 1.230 176.060 174.900 -0.118 0.000 1.154 165 G CA 1.494 46.592 45.100 -0.003 0.000 0.767 165 G HN 0.456 nan 8.290 nan 0.000 0.552 166 D N 0.042 120.398 120.400 -0.075 0.000 2.078 166 D HA -0.007 4.633 4.640 -0.001 0.000 0.193 166 D C 2.600 178.757 176.300 -0.237 0.000 0.990 166 D CA 1.788 55.733 54.000 -0.093 0.000 0.827 166 D CB -0.662 40.162 40.800 0.040 0.000 0.975 166 D HN 0.190 nan 8.370 nan 0.000 0.451 167 G N -0.868 107.691 108.800 -0.403 0.000 2.422 167 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 167 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 167 G C 1.565 176.195 174.900 -0.450 0.000 1.140 167 G CA 0.719 45.390 45.100 -0.714 0.000 0.775 167 G HN 0.368 nan 8.290 nan 0.000 0.545 168 Q N -1.257 118.286 119.800 -0.428 0.000 2.259 168 Q HA 0.072 4.412 4.340 -0.001 0.000 0.201 168 Q C 1.698 177.331 176.000 -0.612 0.000 0.938 168 Q CA 0.744 56.185 55.803 -0.603 0.000 0.872 168 Q CB 0.177 28.305 28.738 -1.016 0.000 0.971 168 Q HN 0.635 nan 8.270 nan 0.000 0.494 169 Y N -1.236 118.983 120.300 -0.135 0.000 2.444 169 Y HA 0.132 4.681 4.550 -0.001 0.000 0.252 169 Y C 1.409 177.205 175.900 -0.175 0.000 1.091 169 Y CA -0.230 57.780 58.100 -0.151 0.000 1.276 169 Y CB 0.286 38.651 38.460 -0.158 0.000 1.170 169 Y HN 0.021 nan 8.280 nan 0.000 0.517 170 L N -1.264 119.908 121.223 -0.085 0.000 2.453 170 L HA 0.194 4.534 4.340 -0.001 0.000 0.190 170 L C 1.751 178.509 176.870 -0.186 0.000 1.093 170 L CA 1.053 55.828 54.840 -0.109 0.000 0.834 170 L CB -0.484 41.535 42.059 -0.066 0.000 1.090 170 L HN -0.097 nan 8.230 nan 0.000 0.489 171 V N 0.068 119.887 119.914 -0.159 0.000 2.878 171 V HA 0.309 4.428 4.120 -0.001 0.000 0.250 171 V C 1.527 177.511 176.094 -0.183 0.000 1.075 171 V CA 0.764 62.974 62.300 -0.149 0.000 1.096 171 V CB -0.848 30.909 31.823 -0.109 0.000 0.724 171 V HN 0.655 nan 8.190 nan 0.000 0.467 172 G N 1.832 110.512 108.800 -0.200 0.000 2.246 172 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.273 172 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.273 172 G C 0.695 175.564 174.900 -0.052 0.000 1.055 172 G CA 0.840 45.858 45.100 -0.136 0.000 0.851 172 G HN 0.671 nan 8.290 nan 0.000 0.500 173 K N -1.617 118.701 120.400 -0.136 0.000 2.352 173 K HA 0.431 4.750 4.320 -0.001 0.000 0.194 173 K C 0.286 177.024 176.600 0.230 0.000 1.038 173 K CA -0.039 56.264 56.287 0.027 0.000 1.023 173 K CB 0.599 32.967 32.500 -0.222 0.000 0.840 173 K HN 0.188 nan 8.250 nan 0.000 0.519 174 F N 2.250 122.061 119.950 -0.232 0.000 2.458 174 F HA 0.460 4.986 4.527 -0.001 0.000 0.330 174 F C -2.377 172.903 175.800 -0.867 0.000 1.082 174 F CA -3.757 53.885 58.000 -0.598 0.000 0.995 174 F CB 1.108 39.796 39.000 -0.519 0.000 1.170 174 F HN -0.261 nan 8.300 nan 0.000 0.478 175 P HA 0.041 nan 4.420 nan 0.000 0.267 175 P C -1.855 175.222 177.300 -0.372 0.000 1.200 175 P CA -0.688 61.774 63.100 -1.063 0.000 0.772 175 P CB 0.313 31.249 31.700 -1.273 0.000 0.855 176 P HA -0.095 nan 4.420 nan 0.000 0.221 176 P C 0.631 177.977 177.300 0.077 0.000 1.150 176 P CA 1.666 64.772 63.100 0.011 0.000 0.800 176 P CB -0.011 31.738 31.700 0.081 0.000 0.787 177 G N -0.267 108.531 108.800 -0.004 0.000 2.181 177 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.152 177 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.152 177 G C -0.152 174.752 174.900 0.007 0.000 1.026 177 G CA -0.552 44.591 45.100 0.071 0.000 0.699 177 G HN 0.252 nan 8.290 nan 0.000 0.497 178 I N 0.641 121.205 120.570 -0.010 0.000 2.519 178 I HA 0.375 4.544 4.170 -0.001 0.000 0.287 178 I C 0.695 176.748 176.117 -0.106 0.000 1.047 178 I CA -0.063 61.232 61.300 -0.009 0.000 1.381 178 I CB 1.056 39.120 38.000 0.106 0.000 1.417 178 I HN 0.003 nan 8.210 nan 0.000 0.540 179 K N 4.826 125.105 120.400 -0.202 0.000 2.281 179 K HA 0.388 4.708 4.320 -0.001 0.000 0.242 179 K C -0.790 175.566 176.600 -0.406 0.000 0.971 179 K CA -0.834 55.160 56.287 -0.489 0.000 0.834 179 K CB 1.366 33.347 32.500 -0.866 0.000 1.181 179 K HN 0.397 nan 8.250 nan 0.000 0.435 180 Y N -0.982 119.299 120.300 -0.032 0.000 3.769 180 Y HA -0.291 4.259 4.550 -0.001 0.000 0.214 180 Y C 0.009 175.881 175.900 -0.046 0.000 1.142 180 Y CA 0.453 58.522 58.100 -0.051 0.000 1.543 180 Y CB -2.069 36.361 38.460 -0.049 0.000 1.467 180 Y HN 0.619 nan 8.280 nan 0.000 0.620 181 D N 0.867 121.275 120.400 0.013 0.000 2.524 181 D HA 0.285 4.924 4.640 -0.001 0.000 0.222 181 D C 0.955 177.227 176.300 -0.047 0.000 1.142 181 D CA -0.153 53.841 54.000 -0.010 0.000 0.973 181 D CB 0.062 40.844 40.800 -0.030 0.000 1.025 181 D HN 0.391 nan 8.370 nan 0.000 0.519 182 L N 1.770 122.971 121.223 -0.037 0.000 2.362 182 L HA -0.094 4.246 4.340 -0.001 0.000 0.219 182 L C 2.349 179.208 176.870 -0.019 0.000 1.134 182 L CA 0.641 55.442 54.840 -0.064 0.000 0.807 182 L CB -0.006 42.053 42.059 -0.001 0.000 0.927 182 L HN 0.314 nan 8.230 nan 0.000 0.447 183 A N 0.081 122.880 122.820 -0.034 0.000 1.854 183 A HA -0.156 4.164 4.320 -0.001 0.000 0.214 183 A C 2.320 179.837 177.584 -0.112 0.000 1.192 183 A CA 1.179 53.194 52.037 -0.036 0.000 0.611 183 A CB -0.234 18.728 19.000 -0.063 0.000 0.832 183 A HN 0.226 nan 8.150 nan 0.000 0.442 184 K N -0.235 120.034 120.400 -0.217 0.000 2.020 184 K HA -0.150 4.170 4.320 -0.001 0.000 0.212 184 K C 1.932 178.325 176.600 -0.345 0.000 1.050 184 K CA 1.647 57.678 56.287 -0.427 0.000 0.929 184 K CB -0.698 31.349 32.500 -0.755 0.000 0.714 184 K HN 0.267 nan 8.250 nan 0.000 0.443 185 V N 1.081 120.839 119.914 -0.261 0.000 2.250 185 V HA -0.298 3.821 4.120 -0.001 0.000 0.253 185 V C 2.169 177.817 176.094 -0.742 0.000 1.065 185 V CA 2.112 64.153 62.300 -0.431 0.000 1.039 185 V CB -0.568 30.904 31.823 -0.585 0.000 0.647 185 V HN 0.186 nan 8.190 nan 0.000 0.446 186 F N -0.511 119.135 119.950 -0.508 0.000 2.163 186 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 186 F C 2.540 178.273 175.800 -0.112 0.000 1.094 186 F CA 1.667 59.369 58.000 -0.497 0.000 1.290 186 F CB -0.681 37.938 39.000 -0.635 0.000 1.017 186 F HN 0.115 nan 8.300 nan 0.000 0.483 187 Q N 0.015 119.859 119.800 0.074 0.000 2.170 187 Q HA -0.166 4.173 4.340 -0.001 0.000 0.203 187 Q C 2.356 178.442 176.000 0.144 0.000 0.976 187 Q CA 1.880 57.746 55.803 0.107 0.000 0.858 187 Q CB -0.505 28.226 28.738 -0.011 0.000 0.907 187 Q HN 0.228 nan 8.270 nan 0.000 0.433 188 S N -1.338 114.390 115.700 0.048 0.000 2.387 188 S HA -0.114 4.355 4.470 -0.001 0.000 0.226 188 S C 1.510 176.215 174.600 0.176 0.000 1.026 188 S CA 0.736 59.001 58.200 0.108 0.000 0.972 188 S CB -0.270 63.037 63.200 0.178 0.000 0.814 188 S HN 0.561 nan 8.310 nan 0.000 0.477 189 H N 0.020 119.162 119.070 0.121 0.000 2.353 189 H HA -0.030 4.526 4.556 -0.001 0.000 0.300 189 H C 2.016 177.449 175.328 0.175 0.000 1.090 189 H CA 1.871 58.003 56.048 0.139 0.000 1.327 189 H CB -1.028 28.934 29.762 0.334 0.000 1.383 189 H HN 0.642 nan 8.280 nan 0.000 0.508 190 H N 0.679 119.977 119.070 0.379 0.000 2.299 190 H HA -0.085 4.471 4.556 -0.001 0.000 0.302 190 H C 1.945 177.322 175.328 0.082 0.000 1.078 190 H CA 1.730 57.920 56.048 0.236 0.000 1.323 190 H CB 0.096 30.039 29.762 0.301 0.000 1.381 190 H HN 0.111 nan 8.280 nan 0.000 0.498 191 N N 0.144 118.910 118.700 0.109 0.000 2.069 191 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 191 N C 1.964 177.425 175.510 -0.082 0.000 1.031 191 N CA 1.721 54.790 53.050 0.032 0.000 0.852 191 N CB -0.307 38.271 38.487 0.152 0.000 1.018 191 N HN 0.469 nan 8.380 nan 0.000 0.423 192 M N -0.589 118.873 119.600 -0.229 0.000 2.229 192 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 192 M C 1.469 177.523 176.300 -0.410 0.000 1.063 192 M CA 0.962 55.866 55.300 -0.659 0.000 1.114 192 M CB -0.064 31.912 32.600 -1.040 0.000 1.387 192 M HN 0.073 nan 8.290 nan 0.000 0.420 193 M N -0.453 119.008 119.600 -0.232 0.000 2.319 193 M HA -0.068 4.411 4.480 -0.001 0.000 0.265 193 M C 2.063 178.325 176.300 -0.063 0.000 1.068 193 M CA 1.122 56.350 55.300 -0.119 0.000 1.118 193 M CB -0.800 31.712 32.600 -0.145 0.000 1.395 193 M HN 0.108 nan 8.290 nan 0.000 0.435 194 V N -0.594 119.226 119.914 -0.157 0.000 2.283 194 V HA -0.199 3.921 4.120 -0.001 0.000 0.243 194 V C 2.326 178.453 176.094 0.054 0.000 1.039 194 V CA 1.717 63.948 62.300 -0.116 0.000 1.016 194 V CB -0.991 30.723 31.823 -0.180 0.000 0.650 194 V HN 0.393 nan 8.190 nan 0.000 0.449 195 S N -0.504 115.270 115.700 0.123 0.000 2.380 195 S HA -0.333 4.136 4.470 -0.001 0.000 0.229 195 S C 1.921 176.763 174.600 0.403 0.000 1.043 195 S CA 2.359 60.746 58.200 0.311 0.000 1.038 195 S CB -0.519 62.836 63.200 0.258 0.000 0.872 195 S HN 0.867 nan 8.310 nan 0.000 0.456 196 H N 1.707 120.944 119.070 0.278 0.000 2.276 196 H HA 0.122 4.678 4.556 -0.001 0.000 0.301 196 H C 2.126 177.528 175.328 0.123 0.000 1.073 196 H CA 1.644 57.837 56.048 0.240 0.000 1.311 196 H CB -0.741 29.136 29.762 0.191 0.000 1.379 196 H HN 0.269 nan 8.280 nan 0.000 0.494 197 A N 0.716 123.508 122.820 -0.047 0.000 2.032 197 A HA -0.188 4.131 4.320 -0.001 0.000 0.221 197 A C 2.402 179.932 177.584 -0.090 0.000 1.165 197 A CA 1.780 53.739 52.037 -0.130 0.000 0.645 197 A CB -0.493 18.486 19.000 -0.036 0.000 0.807 197 A HN 0.543 nan 8.150 nan 0.000 0.453 198 R N -1.145 119.354 120.500 -0.002 0.000 2.080 198 R HA 0.130 4.470 4.340 -0.001 0.000 0.222 198 R C 2.571 178.896 176.300 0.041 0.000 1.107 198 R CA 0.902 57.024 56.100 0.036 0.000 0.980 198 R CB -0.335 30.020 30.300 0.091 0.000 0.879 198 R HN 0.480 nan 8.270 nan 0.000 0.439 199 A N 0.795 123.659 122.820 0.073 0.000 1.858 199 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 199 A C 2.230 179.847 177.584 0.055 0.000 1.190 199 A CA 1.654 53.747 52.037 0.092 0.000 0.617 199 A CB -0.922 18.162 19.000 0.141 0.000 0.827 199 A HN 0.212 nan 8.150 nan 0.000 0.443 200 V N 0.225 120.059 119.914 -0.133 0.000 2.332 200 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 200 V C 2.372 178.421 176.094 -0.075 0.000 1.055 200 V CA 2.960 65.153 62.300 -0.177 0.000 1.038 200 V CB -0.599 31.013 31.823 -0.351 0.000 0.651 200 V HN 0.681 nan 8.190 nan 0.000 0.450 201 K N -0.381 119.981 120.400 -0.064 0.000 2.002 201 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 201 K C 2.289 178.883 176.600 -0.009 0.000 1.048 201 K CA 2.276 58.546 56.287 -0.029 0.000 0.930 201 K CB -0.428 32.059 32.500 -0.022 0.000 0.714 201 K HN 0.602 nan 8.250 nan 0.000 0.438 202 L N 0.316 121.551 121.223 0.019 0.000 2.042 202 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 202 L C 2.339 179.220 176.870 0.019 0.000 1.076 202 L CA 1.609 56.473 54.840 0.040 0.000 0.749 202 L CB -0.430 41.689 42.059 0.100 0.000 0.893 202 L HN 0.310 nan 8.230 nan 0.000 0.432 203 Y N 0.479 120.649 120.300 -0.217 0.000 2.293 203 Y HA -0.218 4.331 4.550 -0.001 0.000 0.291 203 Y C 2.359 178.148 175.900 -0.185 0.000 1.137 203 Y CA 1.534 59.364 58.100 -0.450 0.000 1.202 203 Y CB 0.073 37.932 38.460 -1.002 0.000 0.990 203 Y HN 0.085 nan 8.280 nan 0.000 0.537 204 K N -0.008 120.380 120.400 -0.021 0.000 2.167 204 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 204 K C 1.521 178.050 176.600 -0.119 0.000 1.052 204 K CA 1.141 57.397 56.287 -0.052 0.000 0.956 204 K CB -0.319 32.180 32.500 -0.002 0.000 0.735 204 K HN 0.369 nan 8.250 nan 0.000 0.451 205 D N 1.109 121.446 120.400 -0.105 0.000 2.084 205 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 205 D C 1.494 177.681 176.300 -0.190 0.000 0.985 205 D CA 1.042 54.974 54.000 -0.114 0.000 0.826 205 D CB 0.122 40.878 40.800 -0.072 0.000 0.978 205 D HN 0.053 nan 8.370 nan 0.000 0.456 206 K N 0.162 120.410 120.400 -0.254 0.000 2.574 206 K HA 0.039 4.359 4.320 -0.001 0.000 0.193 206 K C 0.874 177.074 176.600 -0.665 0.000 1.035 206 K CA 0.596 56.609 56.287 -0.456 0.000 0.982 206 K CB -0.027 32.154 32.500 -0.531 0.000 0.795 206 K HN 0.185 nan 8.250 nan 0.000 0.491 207 G N 2.241 110.747 108.800 -0.490 0.000 2.371 207 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.299 207 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.299 207 G C -0.222 174.367 174.900 -0.519 0.000 1.014 207 G CA 0.219 45.064 45.100 -0.424 0.000 1.097 207 G HN 0.247 nan 8.290 nan 0.000 0.512 208 Y N -0.728 119.202 120.300 -0.617 0.000 2.258 208 Y HA 0.421 4.970 4.550 -0.001 0.000 0.345 208 Y C 1.294 176.985 175.900 -0.348 0.000 1.303 208 Y CA -0.177 57.590 58.100 -0.555 0.000 1.537 208 Y CB 0.536 38.468 38.460 -0.880 0.000 1.383 208 Y HN -0.036 nan 8.280 nan 0.000 0.606 209 K N 1.775 122.174 120.400 -0.002 0.000 2.290 209 K HA 0.485 4.805 4.320 -0.001 0.000 0.250 209 K C -0.063 176.569 176.600 0.054 0.000 1.092 209 K CA -0.074 56.217 56.287 0.006 0.000 1.006 209 K CB 0.200 32.694 32.500 -0.011 0.000 1.549 209 K HN 0.923 nan 8.250 nan 0.000 0.436 210 G N 1.042 109.905 108.800 0.104 0.000 2.356 210 G HA2 0.204 4.164 3.960 -0.001 0.000 0.281 210 G HA3 0.204 4.164 3.960 -0.001 0.000 0.281 210 G C -1.579 173.401 174.900 0.133 0.000 1.246 210 G CA -0.652 44.476 45.100 0.046 0.000 0.889 210 G HN 0.244 nan 8.290 nan 0.000 0.486 211 E N -0.827 119.396 120.200 0.039 0.000 2.317 211 E HA 0.653 5.003 4.350 -0.001 0.000 0.270 211 E C -1.349 175.307 176.600 0.094 0.000 0.885 211 E CA -0.678 55.823 56.400 0.168 0.000 0.760 211 E CB 3.191 33.131 29.700 0.399 0.000 1.227 211 E HN 0.473 nan 8.360 nan 0.000 0.434 212 I N 1.070 121.585 120.570 -0.092 0.000 2.582 212 I HA 0.701 4.870 4.170 -0.001 0.000 0.292 212 I C -0.525 175.320 176.117 -0.453 0.000 1.066 212 I CA -0.211 60.920 61.300 -0.281 0.000 1.053 212 I CB 1.628 39.286 38.000 -0.570 0.000 1.241 212 I HN 0.675 nan 8.210 nan 0.000 0.421 213 G N 5.413 113.842 108.800 -0.618 0.000 2.731 213 G HA2 0.661 4.620 3.960 -0.001 0.000 0.309 213 G HA3 0.661 4.620 3.960 -0.001 0.000 0.309 213 G C -1.671 173.067 174.900 -0.270 0.000 1.273 213 G CA -0.455 44.218 45.100 -0.712 0.000 0.798 213 G HN 0.560 nan 8.290 nan 0.000 0.509 214 V N -1.303 118.437 119.914 -0.291 0.000 2.914 214 V HA 0.761 4.881 4.120 -0.001 0.000 0.314 214 V C -0.519 175.433 176.094 -0.238 0.000 1.084 214 V CA -1.016 61.079 62.300 -0.342 0.000 0.963 214 V CB 1.705 33.024 31.823 -0.840 0.000 1.025 214 V HN 0.583 nan 8.190 nan 0.000 0.432 215 V N 3.292 123.098 119.914 -0.180 0.000 2.293 215 V HA 0.452 4.572 4.120 -0.001 0.000 0.275 215 V C -0.649 175.414 176.094 -0.052 0.000 1.021 215 V CA -0.262 62.004 62.300 -0.057 0.000 0.815 215 V CB 0.427 32.249 31.823 -0.000 0.000 1.025 215 V HN 0.862 nan 8.190 nan 0.000 0.448 216 H N 2.870 121.944 119.070 0.006 0.000 2.472 216 H HA 0.710 5.266 4.556 -0.001 0.000 0.338 216 H C 0.215 175.558 175.328 0.024 0.000 1.133 216 H CA -0.550 55.487 56.048 -0.018 0.000 1.216 216 H CB 2.100 31.834 29.762 -0.045 0.000 1.497 216 H HN 0.679 nan 8.280 nan 0.000 0.500 217 A N 3.915 126.826 122.820 0.151 0.000 2.289 217 A HA 0.493 4.813 4.320 -0.001 0.000 0.298 217 A C -0.189 177.441 177.584 0.077 0.000 1.208 217 A CA -0.496 51.605 52.037 0.106 0.000 0.845 217 A CB -0.116 18.930 19.000 0.075 0.000 1.125 217 A HN 0.641 nan 8.150 nan 0.000 0.517 218 L N 5.193 126.485 121.223 0.114 0.000 2.502 218 L HA 0.283 4.622 4.340 -0.001 0.000 0.249 218 L C -2.468 174.489 176.870 0.144 0.000 1.446 218 L CA -1.424 53.479 54.840 0.105 0.000 0.887 218 L CB 1.638 43.770 42.059 0.122 0.000 1.126 218 L HN 0.509 nan 8.230 nan 0.000 0.509 219 P HA 0.098 nan 4.420 nan 0.000 0.276 219 P C -0.173 177.111 177.300 -0.026 0.000 1.235 219 P CA 0.029 63.109 63.100 -0.034 0.000 0.772 219 P CB 1.055 32.630 31.700 -0.209 0.000 0.871 220 T N 4.443 119.022 114.554 0.041 0.000 2.870 220 T HA 0.160 4.510 4.350 -0.001 0.000 0.300 220 T C 0.406 174.842 174.700 -0.440 0.000 0.989 220 T CA -0.227 61.750 62.100 -0.205 0.000 1.139 220 T CB 0.150 68.877 68.868 -0.235 0.000 0.920 220 T HN 0.218 nan 8.240 nan 0.000 0.537 221 K N 3.327 123.438 120.400 -0.482 0.000 2.265 221 K HA 0.398 4.717 4.320 -0.001 0.000 0.267 221 K C -1.141 175.150 176.600 -0.515 0.000 0.994 221 K CA -0.476 55.563 56.287 -0.414 0.000 0.860 221 K CB 1.251 33.637 32.500 -0.190 0.000 1.099 221 K HN 0.585 nan 8.250 nan 0.000 0.448 222 Y N 2.512 122.567 120.300 -0.408 0.000 2.446 222 Y HA 0.333 4.882 4.550 -0.001 0.000 0.345 222 Y C -2.012 173.807 175.900 -0.135 0.000 0.984 222 Y CA -2.477 55.420 58.100 -0.337 0.000 1.058 222 Y CB 1.762 39.829 38.460 -0.656 0.000 1.220 222 Y HN 0.423 nan 8.280 nan 0.000 0.455 223 P HA -0.009 nan 4.420 nan 0.000 0.275 223 P C 0.046 177.581 177.300 0.391 0.000 1.227 223 P CA -0.062 63.189 63.100 0.252 0.000 0.781 223 P CB 1.280 33.097 31.700 0.196 0.000 0.906 224 Y N 2.496 122.957 120.300 0.268 0.000 2.128 224 Y HA -0.168 4.381 4.550 -0.001 0.000 0.284 224 Y C 0.870 176.873 175.900 0.172 0.000 1.154 224 Y CA 2.006 60.264 58.100 0.263 0.000 1.149 224 Y CB -0.065 38.496 38.460 0.169 0.000 0.976 224 Y HN 0.299 nan 8.280 nan 0.000 0.505 225 D N 0.154 120.674 120.400 0.201 0.000 2.446 225 D HA 0.205 4.844 4.640 -0.001 0.000 0.251 225 D C -2.027 174.338 176.300 0.108 0.000 1.137 225 D CA -2.763 51.283 54.000 0.077 0.000 0.890 225 D CB 1.182 42.044 40.800 0.104 0.000 1.071 225 D HN 0.010 nan 8.370 nan 0.000 0.528 226 P HA -0.186 nan 4.420 nan 0.000 0.219 226 P C 0.414 177.764 177.300 0.083 0.000 1.144 226 P CA 1.034 64.196 63.100 0.103 0.000 0.806 226 P CB 0.406 32.162 31.700 0.094 0.000 0.771 227 E N -1.146 119.094 120.200 0.067 0.000 2.489 227 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 227 E C 0.540 177.179 176.600 0.066 0.000 1.057 227 E CA -0.169 56.266 56.400 0.059 0.000 0.866 227 E CB -0.173 29.554 29.700 0.044 0.000 0.916 227 E HN 0.110 nan 8.360 nan 0.000 0.500 228 N N 0.828 119.577 118.700 0.083 0.000 2.511 228 N HA 0.131 4.870 4.740 -0.001 0.000 0.249 228 N C -2.244 173.321 175.510 0.093 0.000 0.971 228 N CA -2.430 50.673 53.050 0.088 0.000 0.938 228 N CB 1.485 40.036 38.487 0.106 0.000 1.131 228 N HN -0.259 nan 8.380 nan 0.000 0.505 229 P HA -0.118 nan 4.420 nan 0.000 0.217 229 P C 0.784 178.136 177.300 0.087 0.000 1.148 229 P CA 1.318 64.463 63.100 0.076 0.000 0.828 229 P CB 0.313 32.049 31.700 0.060 0.000 0.783 230 A N -0.603 122.271 122.820 0.090 0.000 1.969 230 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 230 A C 1.897 179.555 177.584 0.123 0.000 1.169 230 A CA 1.945 54.042 52.037 0.100 0.000 0.635 230 A CB -1.149 17.908 19.000 0.094 0.000 0.810 230 A HN 0.092 nan 8.150 nan 0.000 0.445 231 D N -0.701 119.779 120.400 0.134 0.000 2.137 231 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 231 D C 2.071 178.461 176.300 0.150 0.000 0.970 231 D CA 0.961 55.059 54.000 0.163 0.000 0.837 231 D CB -0.305 40.614 40.800 0.198 0.000 0.981 231 D HN 0.156 nan 8.370 nan 0.000 0.475 232 V N 1.174 121.165 119.914 0.129 0.000 2.255 232 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 232 V C 2.623 178.782 176.094 0.107 0.000 1.051 232 V CA 1.455 63.823 62.300 0.114 0.000 1.018 232 V CB -0.318 31.564 31.823 0.098 0.000 0.641 232 V HN 0.141 nan 8.190 nan 0.000 0.445 233 R N 0.040 120.604 120.500 0.106 0.000 2.096 233 R HA -0.190 4.149 4.340 -0.001 0.000 0.240 233 R C 2.332 178.707 176.300 0.124 0.000 1.139 233 R CA 1.963 58.130 56.100 0.112 0.000 0.952 233 R CB -1.011 29.358 30.300 0.115 0.000 0.854 233 R HN 0.535 nan 8.270 nan 0.000 0.436 234 A N 0.393 123.292 122.820 0.132 0.000 1.917 234 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 234 A C 2.374 180.031 177.584 0.122 0.000 1.182 234 A CA 2.206 54.326 52.037 0.137 0.000 0.633 234 A CB -0.683 18.407 19.000 0.150 0.000 0.819 234 A HN 0.456 nan 8.150 nan 0.000 0.448 235 A N -0.689 122.196 122.820 0.108 0.000 1.898 235 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 235 A C 1.938 179.564 177.584 0.069 0.000 1.181 235 A CA 1.503 53.583 52.037 0.071 0.000 0.620 235 A CB -0.522 18.510 19.000 0.052 0.000 0.819 235 A HN 0.617 nan 8.150 nan 0.000 0.442 236 E N -0.184 120.066 120.200 0.083 0.000 2.070 236 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 236 E C 1.949 178.612 176.600 0.105 0.000 1.004 236 E CA 1.468 57.921 56.400 0.088 0.000 0.805 236 E CB -0.290 29.467 29.700 0.094 0.000 0.744 236 E HN 0.643 nan 8.360 nan 0.000 0.451 237 L N 0.337 121.629 121.223 0.115 0.000 2.109 237 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 237 L C 2.566 179.513 176.870 0.128 0.000 1.086 237 L CA 0.861 55.772 54.840 0.118 0.000 0.760 237 L CB -0.315 41.804 42.059 0.101 0.000 0.910 237 L HN 0.097 nan 8.230 nan 0.000 0.437 238 E N 0.950 121.232 120.200 0.137 0.000 2.077 238 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 238 E C 1.680 178.398 176.600 0.197 0.000 0.989 238 E CA 1.851 58.361 56.400 0.184 0.000 0.800 238 E CB -0.067 29.720 29.700 0.144 0.000 0.746 238 E HN 0.451 nan 8.360 nan 0.000 0.452 239 D N -0.644 119.829 120.400 0.122 0.000 2.117 239 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 239 D C 1.948 178.329 176.300 0.135 0.000 0.982 239 D CA 1.552 55.614 54.000 0.103 0.000 0.828 239 D CB -0.126 40.707 40.800 0.055 0.000 0.967 239 D HN 0.308 nan 8.370 nan 0.000 0.464 240 I N 0.397 121.054 120.570 0.145 0.000 2.208 240 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 240 I C 2.236 178.467 176.117 0.190 0.000 1.097 240 I CA 0.811 62.224 61.300 0.187 0.000 1.363 240 I CB -0.234 37.874 38.000 0.180 0.000 1.051 240 I HN 0.206 nan 8.210 nan 0.000 0.413 241 I N -0.145 120.481 120.570 0.094 0.000 2.315 241 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 241 I C 2.054 177.992 176.117 -0.298 0.000 1.117 241 I CA 1.706 62.899 61.300 -0.177 0.000 1.404 241 I CB -0.398 37.425 38.000 -0.296 0.000 1.071 241 I HN 0.302 nan 8.210 nan 0.000 0.419 242 H N -0.803 118.276 119.070 0.014 0.000 2.654 242 H HA 0.153 4.708 4.556 -0.001 0.000 0.264 242 H C 1.351 176.637 175.328 -0.069 0.000 0.954 242 H CA 0.279 56.308 56.048 -0.032 0.000 1.199 242 H CB 0.386 30.119 29.762 -0.048 0.000 1.446 242 H HN 0.258 nan 8.280 nan 0.000 0.516 243 N N -0.907 117.842 118.700 0.081 0.000 3.013 243 N HA 0.003 4.742 4.740 -0.001 0.000 0.250 243 N C 1.407 176.958 175.510 0.068 0.000 0.997 243 N CA 0.004 53.071 53.050 0.029 0.000 1.052 243 N CB 0.331 38.851 38.487 0.055 0.000 1.663 243 N HN -0.092 nan 8.380 nan 0.000 0.641 244 K N 1.319 121.813 120.400 0.156 0.000 2.034 244 K HA -0.111 4.209 4.320 -0.001 0.000 0.214 244 K C 1.907 178.670 176.600 0.272 0.000 1.051 244 K CA 1.074 57.497 56.287 0.226 0.000 0.931 244 K CB -0.758 31.884 32.500 0.236 0.000 0.715 244 K HN 0.088 nan 8.250 nan 0.000 0.446 245 F N 1.758 121.791 119.950 0.138 0.000 2.043 245 F HA -0.261 4.265 4.527 -0.001 0.000 0.297 245 F C 2.269 178.190 175.800 0.201 0.000 1.118 245 F CA 1.594 59.695 58.000 0.169 0.000 1.202 245 F CB -0.466 38.656 39.000 0.204 0.000 0.965 245 F HN -0.038 nan 8.300 nan 0.000 0.482 246 I N -0.396 120.256 120.570 0.136 0.000 2.163 246 I HA -0.329 3.840 4.170 -0.001 0.000 0.240 246 I C 2.470 178.445 176.117 -0.237 0.000 1.081 246 I CA 1.217 62.428 61.300 -0.147 0.000 1.353 246 I CB -0.619 37.130 38.000 -0.419 0.000 1.054 246 I HN 0.166 nan 8.210 nan 0.000 0.407 247 L N 0.355 121.438 121.223 -0.233 0.000 2.081 247 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 247 L C 2.174 178.801 176.870 -0.405 0.000 1.080 247 L CA 1.367 55.981 54.840 -0.377 0.000 0.754 247 L CB -0.727 41.158 42.059 -0.290 0.000 0.893 247 L HN 0.300 nan 8.230 nan 0.000 0.433 248 D N 0.115 120.468 120.400 -0.078 0.000 2.078 248 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 248 D C 2.226 178.424 176.300 -0.171 0.000 0.990 248 D CA 1.619 55.624 54.000 0.010 0.000 0.827 248 D CB -0.166 40.728 40.800 0.157 0.000 0.975 248 D HN 0.288 nan 8.370 nan 0.000 0.451 249 A N 0.037 122.723 122.820 -0.224 0.000 1.978 249 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 249 A C 2.313 179.739 177.584 -0.264 0.000 1.170 249 A CA 2.156 53.984 52.037 -0.347 0.000 0.636 249 A CB -0.850 17.949 19.000 -0.334 0.000 0.810 249 A HN 0.250 nan 8.150 nan 0.000 0.448 250 T N -1.839 112.519 114.554 -0.326 0.000 2.812 250 T HA -0.067 4.282 4.350 -0.001 0.000 0.264 250 T C 1.084 175.457 174.700 -0.546 0.000 1.042 250 T CA 1.669 63.467 62.100 -0.502 0.000 1.140 250 T CB -0.283 68.130 68.868 -0.757 0.000 0.870 250 T HN 0.599 nan 8.240 nan 0.000 0.445 251 Y N -0.565 119.649 120.300 -0.144 0.000 2.500 251 Y HA 0.506 5.055 4.550 -0.001 0.000 0.246 251 Y C 1.423 177.347 175.900 0.040 0.000 1.146 251 Y CA -0.666 57.415 58.100 -0.032 0.000 1.230 251 Y CB 0.207 38.658 38.460 -0.016 0.000 1.214 251 Y HN 0.098 nan 8.280 nan 0.000 0.526 252 L N -2.149 119.113 121.223 0.065 0.000 2.685 252 L HA 0.384 4.723 4.340 -0.001 0.000 0.235 252 L C 1.755 178.599 176.870 -0.043 0.000 1.070 252 L CA 0.783 55.595 54.840 -0.047 0.000 0.888 252 L CB 0.488 42.352 42.059 -0.326 0.000 1.203 252 L HN 0.274 nan 8.230 nan 0.000 0.499 253 G N 0.656 109.420 108.800 -0.060 0.000 2.199 253 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 253 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 253 G C 0.243 175.206 174.900 0.105 0.000 0.982 253 G CA 0.421 45.546 45.100 0.042 0.000 0.632 253 G HN 0.570 nan 8.290 nan 0.000 0.529 254 H N -2.091 116.950 119.070 -0.047 0.000 2.948 254 H HA 0.556 5.112 4.556 -0.001 0.000 0.315 254 H C -1.390 173.835 175.328 -0.172 0.000 1.360 254 H CA -1.176 54.857 56.048 -0.025 0.000 1.125 254 H CB 0.284 30.111 29.762 0.108 0.000 1.844 254 H HN 0.093 nan 8.280 nan 0.000 0.529 255 Y N 1.567 122.055 120.300 0.313 0.000 2.336 255 Y HA 0.268 4.817 4.550 -0.001 0.000 0.335 255 Y C 1.368 177.397 175.900 0.216 0.000 1.046 255 Y CA -0.223 57.968 58.100 0.152 0.000 1.198 255 Y CB 1.080 39.651 38.460 0.185 0.000 1.182 255 Y HN 0.690 nan 8.280 nan 0.000 0.502 256 S N 1.075 116.944 115.700 0.281 0.000 2.580 256 S HA 0.004 4.473 4.470 -0.001 0.000 0.266 256 S C 0.826 175.563 174.600 0.228 0.000 1.354 256 S CA -0.478 57.867 58.200 0.242 0.000 1.008 256 S CB 0.772 64.078 63.200 0.178 0.000 0.898 256 S HN 0.682 nan 8.310 nan 0.000 0.555 257 D N 1.119 121.624 120.400 0.174 0.000 2.104 257 D HA -0.094 4.546 4.640 -0.001 0.000 0.194 257 D C 1.861 178.230 176.300 0.114 0.000 0.994 257 D CA 1.488 55.564 54.000 0.127 0.000 0.830 257 D CB -0.175 40.680 40.800 0.092 0.000 0.959 257 D HN 0.631 nan 8.370 nan 0.000 0.452 258 K N 0.070 120.537 120.400 0.113 0.000 2.057 258 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 258 K C 2.203 178.876 176.600 0.121 0.000 1.049 258 K CA 1.099 57.448 56.287 0.102 0.000 0.931 258 K CB -0.162 32.396 32.500 0.096 0.000 0.714 258 K HN 0.067 nan 8.250 nan 0.000 0.440 259 T N 1.504 116.155 114.554 0.162 0.000 2.684 259 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 259 T C 1.829 176.613 174.700 0.140 0.000 1.036 259 T CA 1.175 63.392 62.100 0.195 0.000 1.148 259 T CB -0.054 68.992 68.868 0.298 0.000 0.863 259 T HN 0.083 nan 8.240 nan 0.000 0.436 260 M N 1.045 120.736 119.600 0.152 0.000 2.117 260 M HA -0.031 4.449 4.480 -0.001 0.000 0.262 260 M C 2.352 178.670 176.300 0.031 0.000 1.065 260 M CA 1.276 56.631 55.300 0.092 0.000 1.114 260 M CB -1.055 31.623 32.600 0.129 0.000 1.361 260 M HN 0.243 nan 8.290 nan 0.000 0.408 261 E N 0.148 120.380 120.200 0.054 0.000 2.017 261 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 261 E C 2.013 178.645 176.600 0.052 0.000 0.997 261 E CA 1.802 58.228 56.400 0.044 0.000 0.804 261 E CB -0.522 29.208 29.700 0.050 0.000 0.757 261 E HN 0.479 nan 8.360 nan 0.000 0.448 262 G N 0.908 109.751 108.800 0.070 0.000 2.469 262 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 262 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 262 G C 1.851 176.758 174.900 0.012 0.000 1.136 262 G CA 1.286 46.442 45.100 0.093 0.000 0.759 262 G HN 0.258 nan 8.290 nan 0.000 0.562 263 V N 1.271 121.122 119.914 -0.105 0.000 2.295 263 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 263 V C 2.542 178.476 176.094 -0.266 0.000 1.049 263 V CA 2.249 64.330 62.300 -0.366 0.000 1.024 263 V CB -0.839 30.619 31.823 -0.608 0.000 0.648 263 V HN 0.457 nan 8.190 nan 0.000 0.447 264 N N -0.909 117.709 118.700 -0.137 0.000 2.104 264 N HA -0.247 4.493 4.740 -0.001 0.000 0.190 264 N C 1.891 177.406 175.510 0.009 0.000 1.024 264 N CA 1.538 54.544 53.050 -0.073 0.000 0.853 264 N CB -0.358 38.111 38.487 -0.030 0.000 1.008 264 N HN 0.685 nan 8.380 nan 0.000 0.424 265 H N 1.255 120.287 119.070 -0.063 0.000 2.253 265 H HA -0.118 4.438 4.556 -0.001 0.000 0.296 265 H C 2.125 177.435 175.328 -0.029 0.000 1.074 265 H CA 1.652 57.681 56.048 -0.032 0.000 1.263 265 H CB -0.100 29.656 29.762 -0.010 0.000 1.363 265 H HN 0.136 nan 8.280 nan 0.000 0.489 266 I N 0.951 121.415 120.570 -0.176 0.000 2.185 266 I HA -0.341 3.829 4.170 -0.001 0.000 0.246 266 I C 2.585 178.641 176.117 -0.102 0.000 1.088 266 I CA 1.198 62.368 61.300 -0.216 0.000 1.347 266 I CB -0.292 37.654 38.000 -0.088 0.000 1.041 266 I HN 0.362 nan 8.210 nan 0.000 0.415 267 L N 0.171 121.342 121.223 -0.087 0.000 2.291 267 L HA -0.107 4.232 4.340 -0.001 0.000 0.214 267 L C 2.754 179.604 176.870 -0.034 0.000 1.120 267 L CA 0.750 55.550 54.840 -0.067 0.000 0.799 267 L CB -0.565 41.426 42.059 -0.113 0.000 0.925 267 L HN 0.253 nan 8.230 nan 0.000 0.446 268 A N -0.172 122.644 122.820 -0.006 0.000 1.872 268 A HA -0.135 4.184 4.320 -0.001 0.000 0.214 268 A C 2.192 179.787 177.584 0.019 0.000 1.187 268 A CA 1.044 53.094 52.037 0.020 0.000 0.614 268 A CB -0.213 18.826 19.000 0.064 0.000 0.826 268 A HN 0.270 nan 8.150 nan 0.000 0.442 269 E N 0.519 120.732 120.200 0.022 0.000 2.106 269 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 269 E C 1.095 177.685 176.600 -0.018 0.000 0.984 269 E CA 1.093 57.496 56.400 0.004 0.000 0.806 269 E CB -0.317 29.369 29.700 -0.024 0.000 0.750 269 E HN 0.659 nan 8.360 nan 0.000 0.458 270 N N -0.263 118.421 118.700 -0.027 0.000 2.220 270 N HA 0.107 4.846 4.740 -0.001 0.000 0.195 270 N C 0.499 176.000 175.510 -0.016 0.000 1.123 270 N CA 0.702 53.738 53.050 -0.022 0.000 0.874 270 N CB 1.564 40.038 38.487 -0.022 0.000 0.995 270 N HN 0.081 nan 8.380 nan 0.000 0.498 271 G N 0.148 108.937 108.800 -0.018 0.000 2.722 271 G HA2 0.223 4.182 3.960 -0.001 0.000 0.686 271 G HA3 0.223 4.182 3.960 -0.001 0.000 0.686 271 G C -0.191 174.694 174.900 -0.025 0.000 1.282 271 G CA -0.533 44.556 45.100 -0.020 0.000 0.817 271 G HN 0.561 nan 8.290 nan 0.000 0.605 272 G N 0.648 109.429 108.800 -0.032 0.000 2.350 272 G HA2 0.577 4.536 3.960 -0.001 0.000 0.305 272 G HA3 0.577 4.536 3.960 -0.001 0.000 0.305 272 G C -1.272 173.599 174.900 -0.048 0.000 1.479 272 G CA -0.036 45.040 45.100 -0.040 0.000 0.949 272 G HN 0.896 nan 8.290 nan 0.000 0.651 273 E N -0.005 120.165 120.200 -0.050 0.000 2.248 273 E HA 0.548 4.898 4.350 -0.001 0.000 0.267 273 E C -0.740 175.828 176.600 -0.054 0.000 0.877 273 E CA -0.671 55.700 56.400 -0.048 0.000 0.759 273 E CB 2.476 32.154 29.700 -0.037 0.000 1.182 273 E HN 0.399 nan 8.360 nan 0.000 0.418 274 L N 2.437 123.626 121.223 -0.056 0.000 2.325 274 L HA 0.261 4.601 4.340 -0.001 0.000 0.281 274 L C -0.286 176.562 176.870 -0.037 0.000 1.004 274 L CA -0.906 53.900 54.840 -0.056 0.000 0.823 274 L CB 1.511 43.518 42.059 -0.085 0.000 1.236 274 L HN 0.391 nan 8.230 nan 0.000 0.415 275 D N 5.533 125.914 120.400 -0.031 0.000 2.441 275 D HA 0.344 4.984 4.640 -0.001 0.000 0.221 275 D C -0.818 175.471 176.300 -0.019 0.000 1.156 275 D CA 0.012 54.008 54.000 -0.006 0.000 0.896 275 D CB 0.356 41.162 40.800 0.011 0.000 1.028 275 D HN 0.276 nan 8.370 nan 0.000 0.509 276 L N 3.953 125.186 121.223 0.017 0.000 2.316 276 L HA 0.516 4.856 4.340 -0.001 0.000 0.280 276 L C 0.334 177.330 176.870 0.211 0.000 1.006 276 L CA -1.102 53.783 54.840 0.075 0.000 0.836 276 L CB 1.352 43.524 42.059 0.189 0.000 1.221 276 L HN 0.053 nan 8.230 nan 0.000 0.418 277 R N 0.968 121.610 120.500 0.236 0.000 2.500 277 R HA 0.177 4.517 4.340 -0.001 0.000 0.275 277 R C 0.829 177.318 176.300 0.314 0.000 1.051 277 R CA -0.418 55.810 56.100 0.215 0.000 1.088 277 R CB 0.645 31.042 30.300 0.162 0.000 1.063 277 R HN 0.439 nan 8.270 nan 0.000 0.511 278 D N 1.955 122.491 120.400 0.226 0.000 2.104 278 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 278 D C 1.403 177.848 176.300 0.241 0.000 0.994 278 D CA 1.486 55.623 54.000 0.227 0.000 0.830 278 D CB 0.225 41.092 40.800 0.111 0.000 0.959 278 D HN 0.670 nan 8.370 nan 0.000 0.452 279 E N 1.191 121.487 120.200 0.161 0.000 2.171 279 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 279 E C 1.228 177.895 176.600 0.112 0.000 0.997 279 E CA 1.077 57.549 56.400 0.119 0.000 0.810 279 E CB -0.414 29.338 29.700 0.087 0.000 0.738 279 E HN 0.249 nan 8.360 nan 0.000 0.467 280 D N 0.501 120.979 120.400 0.130 0.000 2.149 280 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 280 D C 1.740 177.970 176.300 -0.116 0.000 0.990 280 D CA 0.966 54.971 54.000 0.008 0.000 0.839 280 D CB -0.507 40.346 40.800 0.089 0.000 0.948 280 D HN 0.277 nan 8.370 nan 0.000 0.460 281 F N 0.930 120.922 119.950 0.070 0.000 2.456 281 F HA 0.026 4.553 4.527 -0.001 0.000 0.298 281 F C 2.528 178.336 175.800 0.014 0.000 1.104 281 F CA 0.516 58.534 58.000 0.029 0.000 1.435 281 F CB -0.088 38.933 39.000 0.035 0.000 1.078 281 F HN -0.090 nan 8.300 nan 0.000 0.546 282 Q N -0.005 119.896 119.800 0.169 0.000 2.083 282 Q HA -0.111 4.229 4.340 -0.001 0.000 0.198 282 Q C 2.573 178.607 176.000 0.056 0.000 0.969 282 Q CA 1.258 57.122 55.803 0.101 0.000 0.838 282 Q CB -0.397 28.389 28.738 0.080 0.000 0.900 282 Q HN 0.418 nan 8.270 nan 0.000 0.436 283 A N 1.007 123.845 122.820 0.030 0.000 1.902 283 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 283 A C 2.073 179.644 177.584 -0.023 0.000 1.181 283 A CA 1.100 53.137 52.037 0.000 0.000 0.623 283 A CB -0.645 18.349 19.000 -0.011 0.000 0.818 283 A HN 0.265 nan 8.150 nan 0.000 0.443 284 L N -0.659 120.530 121.223 -0.057 0.000 2.056 284 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 284 L C 2.471 179.335 176.870 -0.010 0.000 1.078 284 L CA 1.691 56.482 54.840 -0.082 0.000 0.749 284 L CB -0.513 41.424 42.059 -0.204 0.000 0.901 284 L HN 0.498 nan 8.230 nan 0.000 0.433 285 D N 0.232 120.660 120.400 0.046 0.000 2.178 285 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 285 D C 2.071 178.405 176.300 0.056 0.000 0.974 285 D CA 1.270 55.318 54.000 0.080 0.000 0.841 285 D CB 0.431 41.298 40.800 0.112 0.000 0.953 285 D HN 0.315 nan 8.370 nan 0.000 0.478 286 A N 0.859 123.700 122.820 0.036 0.000 1.930 286 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 286 A C 2.241 179.836 177.584 0.018 0.000 1.175 286 A CA 1.718 53.770 52.037 0.025 0.000 0.627 286 A CB -0.458 18.552 19.000 0.016 0.000 0.815 286 A HN 0.293 nan 8.150 nan 0.000 0.443 287 A N 0.433 123.256 122.820 0.005 0.000 2.251 287 A HA 0.090 4.410 4.320 -0.001 0.000 0.209 287 A C 1.850 179.451 177.584 0.028 0.000 1.187 287 A CA 1.035 53.067 52.037 -0.008 0.000 0.823 287 A CB -0.468 18.497 19.000 -0.059 0.000 0.846 287 A HN 0.710 nan 8.150 nan 0.000 0.486 288 K N -0.129 120.302 120.400 0.052 0.000 2.113 288 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 288 K C 0.375 177.070 176.600 0.158 0.000 1.047 288 K CA 1.841 58.189 56.287 0.102 0.000 0.928 288 K CB -0.269 32.299 32.500 0.114 0.000 0.716 288 K HN 0.288 nan 8.250 nan 0.000 0.446 289 D N 0.382 120.847 120.400 0.108 0.000 2.363 289 D HA 0.111 4.751 4.640 -0.001 0.000 0.214 289 D C 1.412 177.755 176.300 0.071 0.000 1.093 289 D CA 0.166 54.225 54.000 0.098 0.000 0.837 289 D CB 0.419 41.259 40.800 0.067 0.000 0.948 289 D HN 0.251 nan 8.370 nan 0.000 0.507 290 L N 0.293 121.551 121.223 0.058 0.000 2.509 290 L HA 0.062 4.402 4.340 -0.001 0.000 0.222 290 L C 0.585 177.470 176.870 0.026 0.000 1.123 290 L CA 0.265 55.123 54.840 0.029 0.000 0.856 290 L CB -0.094 41.964 42.059 -0.002 0.000 0.985 290 L HN -0.139 nan 8.230 nan 0.000 0.456 291 N N 1.287 120.022 118.700 0.059 0.000 2.452 291 N HA -0.027 4.713 4.740 -0.001 0.000 0.266 291 N C 0.035 175.565 175.510 0.034 0.000 1.175 291 N CA 0.072 53.142 53.050 0.033 0.000 0.945 291 N CB 1.449 40.006 38.487 0.116 0.000 1.063 291 N HN 0.111 nan 8.380 nan 0.000 0.472 292 D N 1.210 121.595 120.400 -0.025 0.000 2.137 292 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 292 D C 0.604 177.024 176.300 0.200 0.000 0.970 292 D CA 1.323 55.379 54.000 0.094 0.000 0.837 292 D CB 0.231 41.142 40.800 0.186 0.000 0.981 292 D HN 0.547 nan 8.370 nan 0.000 0.475 293 F N -0.906 119.172 119.950 0.212 0.000 2.650 293 F HA 0.582 5.108 4.527 -0.001 0.000 0.320 293 F C -1.362 174.587 175.800 0.249 0.000 1.091 293 F CA -1.473 56.667 58.000 0.234 0.000 0.962 293 F CB 1.669 40.905 39.000 0.393 0.000 1.363 293 F HN -0.306 nan 8.300 nan 0.000 0.482 294 L N 2.244 123.793 121.223 0.543 0.000 2.372 294 L HA 0.683 5.022 4.340 -0.001 0.000 0.274 294 L C -0.668 176.484 176.870 0.470 0.000 0.988 294 L CA -0.319 54.756 54.840 0.391 0.000 0.833 294 L CB 1.253 43.536 42.059 0.374 0.000 1.236 294 L HN 1.063 nan 8.230 nan 0.000 0.410 295 G N 6.329 115.376 108.800 0.412 0.000 2.327 295 G HA2 0.482 4.442 3.960 -0.001 0.000 0.302 295 G HA3 0.482 4.442 3.960 -0.001 0.000 0.302 295 G C -0.420 174.595 174.900 0.191 0.000 1.113 295 G CA -0.416 44.872 45.100 0.314 0.000 0.921 295 G HN 0.598 nan 8.290 nan 0.000 0.425 296 I N 2.629 123.310 120.570 0.187 0.000 2.315 296 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 296 I C -0.543 175.664 176.117 0.150 0.000 1.006 296 I CA -0.850 60.550 61.300 0.168 0.000 1.265 296 I CB 1.457 39.550 38.000 0.155 0.000 1.387 296 I HN 0.276 nan 8.210 nan 0.000 0.475 297 N N 5.987 124.775 118.700 0.147 0.000 2.421 297 N HA 0.442 5.181 4.740 -0.001 0.000 0.285 297 N C -1.329 174.286 175.510 0.175 0.000 1.027 297 N CA -0.316 52.804 53.050 0.116 0.000 0.918 297 N CB 1.329 39.889 38.487 0.121 0.000 1.152 297 N HN 0.432 nan 8.380 nan 0.000 0.485 298 Y N 1.790 122.030 120.300 -0.100 0.000 2.442 298 Y HA 0.323 4.873 4.550 -0.001 0.000 0.330 298 Y C -1.133 174.655 175.900 -0.187 0.000 1.100 298 Y CA -0.523 57.552 58.100 -0.041 0.000 1.034 298 Y CB 0.694 39.172 38.460 0.030 0.000 1.285 298 Y HN 0.605 nan 8.280 nan 0.000 0.440 299 Y N 4.153 124.097 120.300 -0.593 0.000 2.731 299 Y HA 0.341 4.891 4.550 -0.001 0.000 0.269 299 Y C 0.349 176.051 175.900 -0.330 0.000 1.156 299 Y CA 0.075 58.032 58.100 -0.237 0.000 1.191 299 Y CB 0.821 39.206 38.460 -0.126 0.000 1.382 299 Y HN 0.563 nan 8.280 nan 0.000 0.477 300 M N -1.398 117.902 119.600 -0.499 0.000 2.843 300 M HA 0.714 5.194 4.480 -0.001 0.000 0.273 300 M C -1.270 174.917 176.300 -0.188 0.000 1.286 300 M CA -0.574 54.609 55.300 -0.194 0.000 0.807 300 M CB 1.842 34.376 32.600 -0.111 0.000 1.684 300 M HN -0.175 nan 8.290 nan 0.000 0.458 301 S N -0.087 115.676 115.700 0.105 0.000 2.634 301 S HA 0.816 5.285 4.470 -0.001 0.000 0.296 301 S C -1.520 173.040 174.600 -0.067 0.000 1.104 301 S CA -0.671 57.557 58.200 0.046 0.000 0.920 301 S CB 1.932 65.293 63.200 0.267 0.000 1.111 301 S HN 0.695 nan 8.310 nan 0.000 0.493 302 D N 0.377 120.601 120.400 -0.293 0.000 2.819 302 D HA 0.295 4.935 4.640 -0.001 0.000 0.232 302 D C -1.362 174.763 176.300 -0.293 0.000 1.160 302 D CA -0.299 53.612 54.000 -0.149 0.000 0.858 302 D CB 1.326 42.023 40.800 -0.172 0.000 1.610 302 D HN 0.432 nan 8.370 nan 0.000 0.481 303 W N 1.906 123.270 121.300 0.107 0.000 2.429 303 W HA 0.355 5.015 4.660 -0.001 0.000 0.314 303 W C -0.317 176.274 176.519 0.120 0.000 1.062 303 W CA -0.651 56.798 57.345 0.173 0.000 1.211 303 W CB 1.747 31.345 29.460 0.229 0.000 1.305 303 W HN 0.054 nan 8.180 nan 0.000 0.476 304 M N 2.561 122.314 119.600 0.255 0.000 2.404 304 M HA 0.334 4.814 4.480 -0.001 0.000 0.338 304 M C -0.273 176.152 176.300 0.210 0.000 1.150 304 M CA -0.712 54.696 55.300 0.180 0.000 1.016 304 M CB 1.732 34.410 32.600 0.131 0.000 1.672 304 M HN 0.404 nan 8.290 nan 0.000 0.448 305 Q N 1.115 120.997 119.800 0.136 0.000 2.372 305 Q HA 0.749 5.089 4.340 -0.001 0.000 0.273 305 Q C -1.159 174.927 176.000 0.144 0.000 1.078 305 Q CA -0.628 55.248 55.803 0.121 0.000 0.806 305 Q CB 2.701 31.425 28.738 -0.022 0.000 1.332 305 Q HN 0.885 nan 8.270 nan 0.000 0.435 306 A N 2.574 125.492 122.820 0.162 0.000 2.466 306 A HA 0.461 4.781 4.320 -0.001 0.000 0.238 306 A C -0.931 176.812 177.584 0.265 0.000 1.074 306 A CA 0.345 52.492 52.037 0.183 0.000 0.774 306 A CB 0.066 19.151 19.000 0.143 0.000 1.015 306 A HN 0.658 nan 8.150 nan 0.000 0.498 307 F N 0.446 120.420 119.950 0.040 0.000 2.652 307 F HA 0.439 4.965 4.527 -0.001 0.000 0.320 307 F C -1.593 174.215 175.800 0.013 0.000 1.115 307 F CA -0.646 57.366 58.000 0.020 0.000 1.053 307 F CB 1.646 40.655 39.000 0.015 0.000 1.297 307 F HN 0.596 nan 8.300 nan 0.000 0.471 308 D N 4.136 124.167 120.400 -0.615 0.000 2.454 308 D HA 0.681 5.321 4.640 -0.001 0.000 0.247 308 D C -0.322 175.449 176.300 -0.881 0.000 1.129 308 D CA 0.110 53.790 54.000 -0.533 0.000 0.877 308 D CB 1.253 41.904 40.800 -0.249 0.000 1.082 308 D HN 0.981 nan 8.370 nan 0.000 0.537 309 G N 1.876 110.109 108.800 -0.945 0.000 2.506 309 G HA2 0.274 4.234 3.960 -0.001 0.000 0.292 309 G HA3 0.274 4.234 3.960 -0.001 0.000 0.292 309 G C -1.152 173.642 174.900 -0.177 0.000 1.425 309 G CA -0.846 43.865 45.100 -0.649 0.000 0.788 309 G HN 0.190 nan 8.290 nan 0.000 0.490 310 E N 0.599 120.775 120.200 -0.039 0.000 2.398 310 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 310 E C 0.766 177.379 176.600 0.022 0.000 1.046 310 E CA -0.105 56.281 56.400 -0.024 0.000 0.908 310 E CB 1.207 30.874 29.700 -0.055 0.000 0.963 310 E HN 0.582 nan 8.360 nan 0.000 0.431 311 T N 0.691 115.170 114.554 -0.124 0.000 2.901 311 T HA 0.190 4.540 4.350 -0.001 0.000 0.301 311 T C -0.167 174.219 174.700 -0.524 0.000 1.012 311 T CA -0.224 61.716 62.100 -0.267 0.000 1.135 311 T CB 0.458 69.135 68.868 -0.318 0.000 0.936 311 T HN 0.520 nan 8.240 nan 0.000 0.539 312 E N 3.655 123.629 120.200 -0.378 0.000 2.347 312 E HA 0.503 4.852 4.350 -0.001 0.000 0.285 312 E C -1.629 174.955 176.600 -0.026 0.000 0.925 312 E CA -0.708 55.551 56.400 -0.236 0.000 0.779 312 E CB 1.368 31.011 29.700 -0.095 0.000 1.233 312 E HN 0.751 nan 8.360 nan 0.000 0.414 313 I N 5.545 126.259 120.570 0.240 0.000 2.499 313 I HA 0.465 4.634 4.170 -0.001 0.000 0.288 313 I C -0.680 175.569 176.117 0.219 0.000 1.048 313 I CA -0.749 60.677 61.300 0.210 0.000 1.062 313 I CB 1.734 39.871 38.000 0.228 0.000 1.238 313 I HN 0.464 nan 8.210 nan 0.000 0.426 314 I N 4.781 125.468 120.570 0.195 0.000 2.498 314 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 314 I C -0.828 175.432 176.117 0.239 0.000 1.032 314 I CA -0.748 60.665 61.300 0.187 0.000 1.073 314 I CB 2.104 40.182 38.000 0.131 0.000 1.251 314 I HN 0.561 nan 8.210 nan 0.000 0.426 315 H N 5.818 124.984 119.070 0.159 0.000 2.488 315 H HA 0.291 4.846 4.556 -0.001 0.000 0.322 315 H C -0.382 175.075 175.328 0.215 0.000 1.078 315 H CA -0.499 55.667 56.048 0.197 0.000 1.260 315 H CB 0.994 30.879 29.762 0.204 0.000 1.425 315 H HN 0.506 nan 8.280 nan 0.000 0.471 316 N N 3.243 121.791 118.700 -0.254 0.000 2.482 316 N HA 0.134 4.874 4.740 -0.001 0.000 0.242 316 N C 0.726 175.992 175.510 -0.408 0.000 1.100 316 N CA 0.422 53.345 53.050 -0.211 0.000 0.946 316 N CB 0.630 39.082 38.487 -0.058 0.000 1.227 316 N HN 0.890 nan 8.380 nan 0.000 0.508 317 G N 2.760 111.432 108.800 -0.214 0.000 2.608 317 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.210 317 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.210 317 G C 1.175 176.376 174.900 0.501 0.000 1.139 317 G CA -0.017 45.231 45.100 0.245 0.000 0.812 317 G HN 0.404 nan 8.290 nan 0.000 0.529 318 K N 0.674 121.203 120.400 0.214 0.000 2.487 318 K HA 0.105 4.425 4.320 -0.001 0.000 0.192 318 K C 1.424 177.922 176.600 -0.170 0.000 1.027 318 K CA 0.554 56.884 56.287 0.072 0.000 1.054 318 K CB 0.141 32.574 32.500 -0.112 0.000 0.824 318 K HN 0.354 nan 8.250 nan 0.000 0.510 319 G N 2.352 110.847 108.800 -0.508 0.000 2.225 319 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 319 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 319 G C -0.587 173.870 174.900 -0.739 0.000 1.060 319 G CA -0.038 44.238 45.100 -1.374 0.000 0.833 319 G HN 0.382 nan 8.290 nan 0.000 0.498 320 E N 0.352 120.309 120.200 -0.404 0.000 1.963 320 E HA 0.293 4.643 4.350 -0.001 0.000 0.274 320 E C 0.670 177.147 176.600 -0.205 0.000 1.061 320 E CA -0.559 55.690 56.400 -0.252 0.000 0.847 320 E CB 0.734 30.339 29.700 -0.158 0.000 1.083 320 E HN 0.395 nan 8.360 nan 0.000 0.402 321 K N 1.239 121.517 120.400 -0.204 0.000 2.543 321 K HA -0.117 4.203 4.320 -0.001 0.000 0.279 321 K C 1.069 177.629 176.600 -0.066 0.000 1.001 321 K CA 1.406 57.621 56.287 -0.120 0.000 1.088 321 K CB 0.084 32.528 32.500 -0.093 0.000 0.863 321 K HN 0.760 nan 8.250 nan 0.000 0.488 322 G N 1.725 110.509 108.800 -0.027 0.000 2.225 322 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 322 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 322 G C 0.710 175.608 174.900 -0.004 0.000 0.988 322 G CA 0.665 45.760 45.100 -0.009 0.000 0.625 322 G HN 0.783 nan 8.290 nan 0.000 0.527 323 S N 0.005 115.695 115.700 -0.016 0.000 2.603 323 S HA 0.419 4.889 4.470 -0.001 0.000 0.229 323 S C 1.093 175.711 174.600 0.030 0.000 0.972 323 S CA 1.051 59.249 58.200 -0.004 0.000 0.935 323 S CB 0.128 63.312 63.200 -0.026 0.000 0.769 323 S HN 0.804 nan 8.310 nan 0.000 0.536 324 S N 1.763 117.494 115.700 0.053 0.000 2.580 324 S HA 0.497 4.967 4.470 -0.001 0.000 0.274 324 S C -0.300 174.356 174.600 0.093 0.000 1.329 324 S CA -0.596 57.662 58.200 0.097 0.000 1.036 324 S CB 1.022 64.303 63.200 0.134 0.000 0.919 324 S HN 0.556 nan 8.310 nan 0.000 0.515 325 K N 1.409 121.884 120.400 0.125 0.000 2.525 325 K HA 0.438 4.757 4.320 -0.001 0.000 0.254 325 K C -2.335 174.373 176.600 0.180 0.000 0.934 325 K CA -0.647 55.701 56.287 0.102 0.000 0.802 325 K CB 1.449 33.986 32.500 0.061 0.000 1.295 325 K HN 0.691 nan 8.250 nan 0.000 0.433 326 Y N 4.090 124.373 120.300 -0.028 0.000 2.298 326 Y HA 0.222 4.771 4.550 -0.001 0.000 0.322 326 Y C -1.958 173.869 175.900 -0.122 0.000 1.138 326 Y CA -0.287 57.799 58.100 -0.022 0.000 1.127 326 Y CB 1.345 39.812 38.460 0.012 0.000 1.178 326 Y HN 0.598 nan 8.280 nan 0.000 0.428 327 Q N 6.480 126.101 119.800 -0.300 0.000 2.345 327 Q HA 0.766 5.106 4.340 -0.001 0.000 0.275 327 Q C -1.878 173.925 176.000 -0.328 0.000 1.063 327 Q CA -1.118 54.454 55.803 -0.386 0.000 0.819 327 Q CB 3.236 31.519 28.738 -0.758 0.000 1.356 327 Q HN 0.656 nan 8.270 nan 0.000 0.418 328 I N 1.493 121.964 120.570 -0.163 0.000 2.534 328 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 328 I C -0.541 175.613 176.117 0.061 0.000 1.077 328 I CA -0.941 60.299 61.300 -0.101 0.000 1.051 328 I CB 2.326 40.236 38.000 -0.151 0.000 1.234 328 I HN 0.613 nan 8.210 nan 0.000 0.425 329 K N 4.350 124.772 120.400 0.037 0.000 2.472 329 K HA 0.202 4.522 4.320 -0.001 0.000 0.280 329 K C 1.124 177.723 176.600 -0.001 0.000 1.028 329 K CA 1.415 57.725 56.287 0.038 0.000 1.045 329 K CB 0.310 32.798 32.500 -0.021 0.000 0.902 329 K HN 0.942 nan 8.250 nan 0.000 0.478 330 G N 2.068 110.879 108.800 0.019 0.000 2.253 330 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 330 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 330 G C 0.559 175.426 174.900 -0.054 0.000 0.998 330 G CA 0.334 45.413 45.100 -0.035 0.000 0.621 330 G HN 0.469 nan 8.290 nan 0.000 0.524 331 V N -0.136 119.789 119.914 0.019 0.000 2.635 331 V HA 0.718 4.838 4.120 -0.001 0.000 0.233 331 V C 1.586 177.763 176.094 0.140 0.000 1.097 331 V CA 2.026 64.362 62.300 0.059 0.000 1.134 331 V CB 0.189 32.049 31.823 0.062 0.000 0.841 331 V HN 1.920 nan 8.190 nan 0.000 0.496 332 G N 0.270 109.177 108.800 0.178 0.000 2.341 332 G HA2 0.408 4.368 3.960 -0.001 0.000 0.293 332 G HA3 0.408 4.368 3.960 -0.001 0.000 0.293 332 G C -1.342 173.631 174.900 0.121 0.000 1.298 332 G CA -0.401 44.819 45.100 0.200 0.000 0.868 332 G HN 0.604 nan 8.290 nan 0.000 0.540 333 R N -0.872 119.649 120.500 0.035 0.000 2.854 333 R HA 0.838 5.178 4.340 -0.001 0.000 0.271 333 R C -0.538 175.782 176.300 0.033 0.000 0.994 333 R CA -1.068 54.990 56.100 -0.071 0.000 0.945 333 R CB 1.696 31.704 30.300 -0.487 0.000 1.194 333 R HN 0.504 nan 8.270 nan 0.000 0.476 334 R N 1.208 121.753 120.500 0.075 0.000 2.297 334 R HA 0.407 4.746 4.340 -0.001 0.000 0.308 334 R C -0.953 175.344 176.300 -0.005 0.000 1.029 334 R CA -0.713 55.409 56.100 0.037 0.000 0.929 334 R CB 1.846 32.129 30.300 -0.030 0.000 1.046 334 R HN 0.323 nan 8.270 nan 0.000 0.461 335 V N 2.872 122.784 119.914 -0.004 0.000 2.409 335 V HA 0.317 4.437 4.120 -0.001 0.000 0.290 335 V C -0.024 176.094 176.094 0.040 0.000 1.017 335 V CA -0.971 61.261 62.300 -0.114 0.000 0.841 335 V CB 1.617 33.136 31.823 -0.507 0.000 1.003 335 V HN 0.928 nan 8.190 nan 0.000 0.426 336 A N 7.414 130.255 122.820 0.035 0.000 2.492 336 A HA 0.582 4.902 4.320 -0.001 0.000 0.254 336 A C -2.248 175.305 177.584 -0.051 0.000 1.091 336 A CA -0.797 51.264 52.037 0.039 0.000 0.768 336 A CB -0.257 18.760 19.000 0.029 0.000 1.028 336 A HN 0.649 nan 8.150 nan 0.000 0.498 337 P HA 0.018 nan 4.420 nan 0.000 0.268 337 P C 0.453 177.573 177.300 -0.299 0.000 1.208 337 P CA -0.255 62.628 63.100 -0.362 0.000 0.777 337 P CB 0.615 31.769 31.700 -0.910 0.000 0.875 338 D N 1.107 121.305 120.400 -0.337 0.000 2.156 338 D HA -0.199 4.441 4.640 -0.001 0.000 0.190 338 D C 0.652 176.638 176.300 -0.524 0.000 0.998 338 D CA 2.113 55.794 54.000 -0.533 0.000 0.842 338 D CB -0.312 39.954 40.800 -0.891 0.000 0.974 338 D HN 0.507 nan 8.370 nan 0.000 0.447 339 Y N 0.534 120.775 120.300 -0.097 0.000 2.718 339 Y HA 0.219 4.769 4.550 -0.001 0.000 0.322 339 Y C 0.243 176.105 175.900 -0.064 0.000 1.122 339 Y CA -0.597 57.463 58.100 -0.067 0.000 1.348 339 Y CB -0.100 38.328 38.460 -0.054 0.000 1.174 339 Y HN -0.204 nan 8.280 nan 0.000 0.523 340 V N -1.247 118.657 119.914 -0.017 0.000 2.509 340 V HA 0.575 4.694 4.120 -0.001 0.000 0.284 340 V C -2.414 173.723 176.094 0.071 0.000 1.047 340 V CA -2.887 59.415 62.300 0.004 0.000 0.952 340 V CB 0.965 32.714 31.823 -0.124 0.000 0.988 340 V HN -0.027 nan 8.190 nan 0.000 0.469 341 P HA 0.450 nan 4.420 nan 0.000 0.269 341 P C -0.703 176.710 177.300 0.189 0.000 1.209 341 P CA -0.188 62.998 63.100 0.143 0.000 0.776 341 P CB 0.341 32.135 31.700 0.156 0.000 0.876 342 R N -0.788 119.820 120.500 0.179 0.000 2.594 342 R HA 0.576 4.916 4.340 -0.001 0.000 0.265 342 R C -0.447 175.976 176.300 0.205 0.000 1.070 342 R CA -0.944 55.295 56.100 0.231 0.000 0.909 342 R CB 0.499 30.927 30.300 0.213 0.000 1.243 342 R HN 0.452 nan 8.270 nan 0.000 0.455 343 T N -1.515 113.201 114.554 0.270 0.000 2.701 343 T HA 0.044 4.393 4.350 -0.001 0.000 0.303 343 T C 0.544 175.344 174.700 0.165 0.000 1.030 343 T CA -0.077 62.167 62.100 0.241 0.000 1.010 343 T CB 0.433 69.494 68.868 0.322 0.000 1.007 343 T HN 0.573 nan 8.240 nan 0.000 0.532 344 D N -0.609 119.838 120.400 0.079 0.000 2.350 344 D HA -0.016 4.624 4.640 -0.001 0.000 0.216 344 D C 1.046 177.117 176.300 -0.381 0.000 0.968 344 D CA 0.831 54.679 54.000 -0.254 0.000 0.894 344 D CB -0.002 40.434 40.800 -0.608 0.000 0.909 344 D HN 0.636 nan 8.370 nan 0.000 0.520 345 W N 0.680 121.940 121.300 -0.066 0.000 3.239 345 W HA 0.057 4.717 4.660 -0.000 0.000 0.348 345 W C -0.007 176.556 176.519 0.072 0.000 1.183 345 W CA -0.287 57.000 57.345 -0.096 0.000 1.819 345 W CB 0.463 29.709 29.460 -0.357 0.000 1.091 345 W HN -0.056 nan 8.180 nan 0.000 0.629 346 D N -1.094 119.475 120.400 0.282 0.000 3.017 346 D HA -0.153 4.486 4.640 -0.001 0.000 0.220 346 D C -0.727 175.884 176.300 0.518 0.000 1.141 346 D CA 0.945 55.138 54.000 0.323 0.000 0.848 346 D CB -1.609 39.336 40.800 0.240 0.000 1.102 346 D HN 0.099 nan 8.370 nan 0.000 0.427 347 W N 1.457 122.894 121.300 0.227 0.000 2.357 347 W HA 0.467 5.126 4.660 -0.001 0.000 0.317 347 W C 1.059 177.734 176.519 0.261 0.000 1.101 347 W CA -0.967 56.514 57.345 0.228 0.000 1.380 347 W CB -0.169 29.429 29.460 0.230 0.000 1.266 347 W HN -0.029 nan 8.180 nan 0.000 0.419 348 I N 5.179 125.998 120.570 0.414 0.000 2.683 348 I HA -0.060 4.110 4.170 -0.001 0.000 0.286 348 I C 0.548 176.954 176.117 0.481 0.000 1.175 348 I CA 0.169 61.709 61.300 0.399 0.000 1.429 348 I CB 0.380 38.633 38.000 0.422 0.000 1.371 348 I HN 0.117 nan 8.210 nan 0.000 0.569 349 I N 7.885 128.740 120.570 0.474 0.000 2.291 349 I HA 0.086 4.256 4.170 -0.001 0.000 0.292 349 I C -0.762 175.666 176.117 0.519 0.000 1.064 349 I CA -0.097 61.523 61.300 0.533 0.000 1.269 349 I CB 0.093 38.386 38.000 0.487 0.000 1.418 349 I HN 0.463 nan 8.210 nan 0.000 0.485 350 Y N 9.097 129.625 120.300 0.380 0.000 2.484 350 Y HA 0.363 4.913 4.550 -0.001 0.000 0.348 350 Y C -2.306 173.782 175.900 0.314 0.000 1.103 350 Y CA -2.307 55.993 58.100 0.333 0.000 1.317 350 Y CB 1.141 39.895 38.460 0.490 0.000 1.096 350 Y HN 0.365 nan 8.280 nan 0.000 0.568 351 P HA -0.197 nan 4.420 nan 0.000 0.216 351 P C 1.255 178.358 177.300 -0.329 0.000 1.153 351 P CA 1.642 64.448 63.100 -0.492 0.000 0.858 351 P CB 0.474 31.782 31.700 -0.653 0.000 0.789 352 E N -0.356 119.542 120.200 -0.504 0.000 2.401 352 E HA -0.103 4.246 4.350 -0.001 0.000 0.199 352 E C 2.020 178.538 176.600 -0.136 0.000 1.023 352 E CA 1.291 57.464 56.400 -0.378 0.000 0.859 352 E CB -1.223 28.166 29.700 -0.519 0.000 0.780 352 E HN 0.155 nan 8.360 nan 0.000 0.523 353 G N 0.550 109.318 108.800 -0.054 0.000 2.418 353 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 353 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 353 G C 1.405 176.290 174.900 -0.025 0.000 1.158 353 G CA 0.833 46.132 45.100 0.332 0.000 0.771 353 G HN 0.362 nan 8.290 nan 0.000 0.545 354 L N -0.276 120.677 121.223 -0.449 0.000 1.989 354 L HA -0.054 4.285 4.340 -0.001 0.000 0.211 354 L C 2.502 179.251 176.870 -0.201 0.000 1.071 354 L CA 1.958 56.387 54.840 -0.685 0.000 0.749 354 L CB -1.061 40.660 42.059 -0.563 0.000 0.890 354 L HN 0.342 nan 8.230 nan 0.000 0.431 355 Y N 0.631 120.823 120.300 -0.180 0.000 2.114 355 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 355 Y C 2.253 178.116 175.900 -0.061 0.000 1.165 355 Y CA 2.240 60.282 58.100 -0.097 0.000 1.148 355 Y CB -0.490 37.921 38.460 -0.082 0.000 0.972 355 Y HN 0.362 nan 8.280 nan 0.000 0.504 356 D N -0.374 120.159 120.400 0.222 0.000 2.117 356 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 356 D C 2.132 178.431 176.300 -0.002 0.000 0.987 356 D CA 1.283 55.379 54.000 0.159 0.000 0.829 356 D CB -0.297 40.640 40.800 0.229 0.000 0.961 356 D HN 0.380 nan 8.370 nan 0.000 0.460 357 Q N 0.089 119.865 119.800 -0.040 0.000 2.084 357 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 357 Q C 2.539 178.487 176.000 -0.087 0.000 0.978 357 Q CA 0.600 56.374 55.803 -0.049 0.000 0.844 357 Q CB -0.289 28.433 28.738 -0.028 0.000 0.898 357 Q HN 0.417 nan 8.270 nan 0.000 0.426 358 I N 0.343 120.821 120.570 -0.154 0.000 2.113 358 I HA -0.311 3.859 4.170 -0.001 0.000 0.238 358 I C 2.157 178.118 176.117 -0.261 0.000 1.070 358 I CA 1.024 62.195 61.300 -0.215 0.000 1.332 358 I CB -0.345 37.505 38.000 -0.249 0.000 1.044 358 I HN 0.191 nan 8.210 nan 0.000 0.402 359 M N 0.047 119.467 119.600 -0.301 0.000 2.267 359 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 359 M C 2.223 178.438 176.300 -0.143 0.000 1.063 359 M CA 1.440 56.594 55.300 -0.243 0.000 1.090 359 M CB -1.531 30.921 32.600 -0.246 0.000 1.392 359 M HN 0.282 nan 8.290 nan 0.000 0.422 360 R N 0.823 121.262 120.500 -0.101 0.000 2.062 360 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 360 R C 2.055 178.323 176.300 -0.053 0.000 1.136 360 R CA 1.455 57.522 56.100 -0.055 0.000 0.948 360 R CB -0.687 29.602 30.300 -0.018 0.000 0.845 360 R HN 0.264 nan 8.270 nan 0.000 0.430 361 V N 2.457 122.352 119.914 -0.031 0.000 2.255 361 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 361 V C 2.734 178.762 176.094 -0.110 0.000 1.051 361 V CA 2.320 64.653 62.300 0.056 0.000 1.018 361 V CB -0.679 31.128 31.823 -0.026 0.000 0.641 361 V HN 0.440 nan 8.190 nan 0.000 0.445 362 K N 0.059 120.266 120.400 -0.321 0.000 2.113 362 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 362 K C 1.800 178.348 176.600 -0.086 0.000 1.047 362 K CA 2.088 58.183 56.287 -0.320 0.000 0.928 362 K CB -0.180 32.142 32.500 -0.296 0.000 0.716 362 K HN 0.474 nan 8.250 nan 0.000 0.446 363 N N 0.575 119.215 118.700 -0.100 0.000 2.415 363 N HA -0.054 4.685 4.740 -0.001 0.000 0.176 363 N C 0.659 176.090 175.510 -0.132 0.000 1.042 363 N CA 0.967 53.969 53.050 -0.079 0.000 0.902 363 N CB 0.143 38.591 38.487 -0.065 0.000 0.986 363 N HN 0.265 nan 8.380 nan 0.000 0.447 364 D N -0.898 119.358 120.400 -0.239 0.000 2.277 364 D HA 0.033 4.673 4.640 -0.001 0.000 0.209 364 D C -0.320 175.569 176.300 -0.684 0.000 0.970 364 D CA 0.785 54.464 54.000 -0.536 0.000 0.874 364 D CB 0.193 40.493 40.800 -0.833 0.000 0.982 364 D HN 0.253 nan 8.370 nan 0.000 0.504 365 Y N -1.025 119.279 120.300 0.007 0.000 2.628 365 Y HA 0.328 4.877 4.550 -0.001 0.000 0.354 365 Y C -2.051 173.824 175.900 -0.041 0.000 1.061 365 Y CA -2.096 55.983 58.100 -0.035 0.000 1.251 365 Y CB 1.684 40.108 38.460 -0.061 0.000 1.098 365 Y HN -0.129 nan 8.280 nan 0.000 0.626 366 P HA -0.129 nan 4.420 nan 0.000 0.225 366 P C 0.762 178.082 177.300 0.035 0.000 1.148 366 P CA 1.284 64.467 63.100 0.139 0.000 0.779 366 P CB 0.286 32.022 31.700 0.060 0.000 0.780 367 N N -0.360 118.313 118.700 -0.045 0.000 2.421 367 N HA -0.119 4.620 4.740 -0.001 0.000 0.201 367 N C 1.209 176.546 175.510 -0.289 0.000 1.198 367 N CA -0.016 52.953 53.050 -0.136 0.000 0.838 367 N CB -1.289 37.175 38.487 -0.038 0.000 1.011 367 N HN 0.333 nan 8.380 nan 0.000 0.463 368 Y N 0.609 120.668 120.300 -0.401 0.000 2.352 368 Y HA 0.041 4.591 4.550 -0.001 0.000 0.292 368 Y C 1.435 177.275 175.900 -0.099 0.000 1.136 368 Y CA 0.602 58.451 58.100 -0.418 0.000 1.227 368 Y CB -0.145 38.148 38.460 -0.278 0.000 0.991 368 Y HN -0.043 nan 8.280 nan 0.000 0.545 369 K N -0.511 119.390 120.400 -0.831 0.000 10.062 369 K HA -0.352 3.967 4.320 -0.001 0.000 0.515 369 K C 0.203 176.516 176.600 -0.479 0.000 0.373 369 K CA 2.223 58.179 56.287 -0.551 0.000 1.953 369 K CB -1.257 31.140 32.500 -0.172 0.000 0.729 369 K HN 0.462 nan 8.250 nan 0.000 1.124 370 K N 0.737 121.056 120.400 -0.135 0.000 2.523 370 K HA 0.546 4.866 4.320 -0.001 0.000 0.257 370 K C -1.572 175.115 176.600 0.144 0.000 0.932 370 K CA -0.585 55.698 56.287 -0.008 0.000 0.812 370 K CB 1.572 34.046 32.500 -0.044 0.000 1.326 370 K HN 0.191 nan 8.250 nan 0.000 0.433 371 I N 3.642 124.254 120.570 0.070 0.000 2.474 371 I HA 0.381 4.551 4.170 -0.001 0.000 0.294 371 I C -1.264 174.768 176.117 -0.142 0.000 1.005 371 I CA -1.008 60.342 61.300 0.084 0.000 1.113 371 I CB 1.410 39.482 38.000 0.119 0.000 1.289 371 I HN 0.571 nan 8.210 nan 0.000 0.436 372 Y N 5.313 125.687 120.300 0.125 0.000 2.406 372 Y HA 0.407 4.956 4.550 -0.001 0.000 0.340 372 Y C -0.122 175.826 175.900 0.080 0.000 0.975 372 Y CA -0.961 57.152 58.100 0.022 0.000 1.056 372 Y CB 1.836 40.248 38.460 -0.080 0.000 1.210 372 Y HN 0.238 nan 8.280 nan 0.000 0.448 373 I N 3.858 124.588 120.570 0.267 0.000 2.311 373 I HA 0.056 4.225 4.170 -0.001 0.000 0.297 373 I C 1.191 177.415 176.117 0.178 0.000 1.131 373 I CA 0.052 61.485 61.300 0.222 0.000 1.289 373 I CB -0.019 38.174 38.000 0.321 0.000 1.446 373 I HN 0.753 nan 8.210 nan 0.000 0.524 374 T N 1.964 116.583 114.554 0.108 0.000 3.088 374 T HA 0.155 4.505 4.350 -0.001 0.000 0.259 374 T C 0.614 175.309 174.700 -0.009 0.000 1.122 374 T CA 0.328 62.398 62.100 -0.049 0.000 1.095 374 T CB 0.330 69.108 68.868 -0.151 0.000 0.930 374 T HN 0.566 nan 8.240 nan 0.000 0.508 375 E N 0.689 120.892 120.200 0.005 0.000 2.343 375 E HA 0.418 4.767 4.350 -0.001 0.000 0.286 375 E C -1.585 174.889 176.600 -0.209 0.000 0.915 375 E CA -0.632 55.771 56.400 0.004 0.000 0.784 375 E CB 1.590 31.337 29.700 0.079 0.000 1.251 375 E HN 0.246 nan 8.360 nan 0.000 0.407 376 N N 2.296 120.874 118.700 -0.204 0.000 2.864 376 N HA 0.444 5.184 4.740 -0.001 0.000 0.247 376 N C -1.445 174.171 175.510 0.176 0.000 1.071 376 N CA -0.178 52.769 53.050 -0.172 0.000 1.056 376 N CB 1.794 40.364 38.487 0.139 0.000 1.661 376 N HN 0.628 nan 8.380 nan 0.000 0.570 377 G N 1.086 110.079 108.800 0.321 0.000 2.441 377 G HA2 0.459 4.419 3.960 -0.001 0.000 0.294 377 G HA3 0.459 4.419 3.960 -0.001 0.000 0.294 377 G C -2.374 172.589 174.900 0.105 0.000 1.393 377 G CA -0.660 44.690 45.100 0.416 0.000 0.796 377 G HN 0.423 nan 8.290 nan 0.000 0.494 378 L N 0.900 122.052 121.223 -0.118 0.000 2.376 378 L HA 0.792 5.131 4.340 -0.001 0.000 0.275 378 L C 0.414 176.888 176.870 -0.662 0.000 0.987 378 L CA -0.241 54.348 54.840 -0.418 0.000 0.828 378 L CB 1.642 43.477 42.059 -0.374 0.000 1.249 378 L HN 0.926 nan 8.230 nan 0.000 0.409 379 G N 4.360 112.460 108.800 -1.166 0.000 2.319 379 G HA2 0.508 4.468 3.960 -0.001 0.000 0.308 379 G HA3 0.508 4.468 3.960 -0.001 0.000 0.308 379 G C -1.453 173.090 174.900 -0.595 0.000 1.117 379 G CA -0.130 44.044 45.100 -1.544 0.000 0.903 379 G HN 0.737 nan 8.290 nan 0.000 0.436 380 Y N -0.278 119.783 120.300 -0.399 0.000 2.670 380 Y HA 0.703 5.252 4.550 -0.001 0.000 0.334 380 Y C -0.579 175.366 175.900 0.075 0.000 1.185 380 Y CA -2.040 56.055 58.100 -0.009 0.000 1.053 380 Y CB 1.443 39.938 38.460 0.059 0.000 1.298 380 Y HN 0.299 nan 8.280 nan 0.000 0.459 381 K N 2.562 123.244 120.400 0.471 0.000 2.127 381 K HA 0.224 4.544 4.320 -0.001 0.000 0.261 381 K C -1.270 175.503 176.600 0.289 0.000 1.129 381 K CA 0.035 56.509 56.287 0.312 0.000 0.993 381 K CB -0.904 31.781 32.500 0.308 0.000 1.410 381 K HN 0.598 nan 8.250 nan 0.000 0.380 382 D N 2.228 122.670 120.400 0.071 0.000 2.449 382 D HA -0.069 4.570 4.640 -0.001 0.000 0.236 382 D C -0.301 176.112 176.300 0.189 0.000 1.149 382 D CA 0.509 54.559 54.000 0.083 0.000 0.878 382 D CB 0.605 41.413 40.800 0.013 0.000 1.198 382 D HN 0.470 nan 8.370 nan 0.000 0.446 383 E N 1.463 121.766 120.200 0.172 0.000 2.114 383 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 383 E C -1.041 175.591 176.600 0.053 0.000 0.896 383 E CA -0.719 55.760 56.400 0.132 0.000 0.750 383 E CB 0.510 30.284 29.700 0.122 0.000 1.121 383 E HN 0.217 nan 8.360 nan 0.000 0.413 384 F N 6.266 126.102 119.950 -0.191 0.000 2.471 384 F HA 0.226 4.752 4.527 -0.001 0.000 0.365 384 F C -0.700 174.941 175.800 -0.265 0.000 1.095 384 F CA -0.228 57.505 58.000 -0.445 0.000 1.174 384 F CB 0.331 38.889 39.000 -0.736 0.000 1.105 384 F HN 0.157 nan 8.300 nan 0.000 0.535 385 V N 2.184 121.693 119.914 -0.675 0.000 2.851 385 V HA 0.424 4.544 4.120 -0.001 0.000 0.307 385 V C -0.688 175.072 176.094 -0.557 0.000 1.129 385 V CA -1.287 60.720 62.300 -0.487 0.000 0.932 385 V CB 1.708 33.475 31.823 -0.093 0.000 1.024 385 V HN 0.635 nan 8.190 nan 0.000 0.426 386 D N 1.950 122.073 120.400 -0.461 0.000 2.945 386 D HA -0.196 4.443 4.640 -0.001 0.000 0.225 386 D C 0.536 176.578 176.300 -0.429 0.000 1.158 386 D CA 1.504 55.311 54.000 -0.323 0.000 0.805 386 D CB -1.238 39.495 40.800 -0.113 0.000 1.098 386 D HN 1.077 nan 8.370 nan 0.000 0.426 387 N N -1.557 116.660 118.700 -0.805 0.000 2.754 387 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 387 N C -0.373 174.925 175.510 -0.353 0.000 1.093 387 N CA 1.821 54.493 53.050 -0.629 0.000 0.699 387 N CB -1.260 37.187 38.487 -0.065 0.000 1.016 387 N HN 0.578 nan 8.380 nan 0.000 0.552 388 T N -2.819 111.366 114.554 -0.616 0.000 2.637 388 T HA 0.725 5.074 4.350 -0.001 0.000 0.303 388 T C -0.846 173.567 174.700 -0.478 0.000 1.288 388 T CA -0.535 61.322 62.100 -0.405 0.000 1.040 388 T CB 2.379 70.893 68.868 -0.590 0.000 1.644 388 T HN -0.167 nan 8.240 nan 0.000 0.480 389 V N 0.916 120.572 119.914 -0.430 0.000 2.752 389 V HA 0.339 4.459 4.120 -0.001 0.000 0.302 389 V C -1.748 174.157 176.094 -0.316 0.000 1.133 389 V CA -0.884 61.252 62.300 -0.273 0.000 0.919 389 V CB 1.762 33.533 31.823 -0.087 0.000 1.026 389 V HN 0.911 nan 8.190 nan 0.000 0.429 390 Y N 3.011 123.291 120.300 -0.034 0.000 2.826 390 Y HA 0.210 4.760 4.550 -0.001 0.000 0.371 390 Y C 1.155 177.079 175.900 0.041 0.000 1.252 390 Y CA -1.077 57.012 58.100 -0.018 0.000 1.813 390 Y CB -0.117 38.325 38.460 -0.031 0.000 1.913 390 Y HN 0.760 nan 8.280 nan 0.000 0.447 391 D N -1.152 119.332 120.400 0.140 0.000 2.941 391 D HA -0.100 4.540 4.640 -0.001 0.000 0.236 391 D C 0.578 176.968 176.300 0.150 0.000 1.147 391 D CA 0.146 54.270 54.000 0.208 0.000 0.975 391 D CB -0.061 40.811 40.800 0.121 0.000 1.162 391 D HN 0.425 nan 8.370 nan 0.000 0.444 392 D N 0.859 121.328 120.400 0.115 0.000 2.182 392 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 392 D C 2.017 178.330 176.300 0.023 0.000 0.986 392 D CA 1.425 55.444 54.000 0.032 0.000 0.847 392 D CB -0.060 40.755 40.800 0.026 0.000 0.942 392 D HN 0.569 nan 8.370 nan 0.000 0.467 393 G N 0.834 109.673 108.800 0.065 0.000 2.403 393 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.216 393 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.216 393 G C 1.678 176.670 174.900 0.153 0.000 1.154 393 G CA 0.362 45.486 45.100 0.039 0.000 0.784 393 G HN 0.205 nan 8.290 nan 0.000 0.538 394 R N 0.065 120.722 120.500 0.262 0.000 2.075 394 R HA 0.088 4.427 4.340 -0.001 0.000 0.232 394 R C 2.504 178.874 176.300 0.117 0.000 1.126 394 R CA 0.969 57.210 56.100 0.236 0.000 0.963 394 R CB -0.327 30.079 30.300 0.177 0.000 0.858 394 R HN 0.386 nan 8.270 nan 0.000 0.435 395 I N 0.910 121.459 120.570 -0.036 0.000 2.208 395 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 395 I C 1.944 177.876 176.117 -0.309 0.000 1.097 395 I CA 1.689 62.780 61.300 -0.348 0.000 1.363 395 I CB -0.414 37.264 38.000 -0.536 0.000 1.051 395 I HN 0.322 nan 8.210 nan 0.000 0.413 396 D N 0.155 120.493 120.400 -0.103 0.000 2.097 396 D HA -0.273 4.367 4.640 -0.001 0.000 0.195 396 D C 2.143 178.512 176.300 0.116 0.000 0.989 396 D CA 1.309 55.295 54.000 -0.024 0.000 0.827 396 D CB -0.150 40.662 40.800 0.020 0.000 0.966 396 D HN 0.341 nan 8.370 nan 0.000 0.456 397 Y N 0.383 120.744 120.300 0.101 0.000 2.097 397 Y HA -0.203 4.346 4.550 -0.001 0.000 0.282 397 Y C 2.117 178.225 175.900 0.348 0.000 1.152 397 Y CA 1.587 59.841 58.100 0.257 0.000 1.136 397 Y CB -0.492 38.145 38.460 0.296 0.000 0.975 397 Y HN -0.086 nan 8.280 nan 0.000 0.498 398 V N 1.102 121.325 119.914 0.516 0.000 2.261 398 V HA -0.334 3.786 4.120 -0.001 0.000 0.246 398 V C 2.433 178.687 176.094 0.266 0.000 1.047 398 V CA 2.365 64.935 62.300 0.449 0.000 1.015 398 V CB -0.837 31.249 31.823 0.439 0.000 0.642 398 V HN 0.384 nan 8.190 nan 0.000 0.446 399 K N -0.210 120.244 120.400 0.089 0.000 2.074 399 K HA -0.290 4.029 4.320 -0.001 0.000 0.209 399 K C 2.221 178.874 176.600 0.088 0.000 1.048 399 K CA 2.065 58.426 56.287 0.124 0.000 0.926 399 K CB -0.158 32.318 32.500 -0.040 0.000 0.713 399 K HN 0.568 nan 8.250 nan 0.000 0.444 400 Q N -0.997 118.814 119.800 0.018 0.000 2.079 400 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 400 Q C 1.949 177.847 176.000 -0.171 0.000 0.974 400 Q CA 1.711 57.453 55.803 -0.101 0.000 0.840 400 Q CB -0.108 28.515 28.738 -0.191 0.000 0.898 400 Q HN 0.560 nan 8.270 nan 0.000 0.430 401 H N 0.081 119.119 119.070 -0.053 0.000 2.428 401 H HA -0.017 4.538 4.556 -0.001 0.000 0.296 401 H C 1.917 177.228 175.328 -0.028 0.000 1.062 401 H CA 0.944 56.973 56.048 -0.031 0.000 1.350 401 H CB 0.107 29.886 29.762 0.029 0.000 1.403 401 H HN 0.097 nan 8.280 nan 0.000 0.533 402 L N 0.230 121.479 121.223 0.043 0.000 2.056 402 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 402 L C 2.103 178.962 176.870 -0.019 0.000 1.078 402 L CA 1.294 56.103 54.840 -0.050 0.000 0.749 402 L CB -0.246 41.795 42.059 -0.031 0.000 0.901 402 L HN 0.368 nan 8.230 nan 0.000 0.433 403 E N -0.611 119.591 120.200 0.003 0.000 2.110 403 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 403 E C 2.256 178.847 176.600 -0.014 0.000 0.988 403 E CA 1.035 57.429 56.400 -0.010 0.000 0.804 403 E CB -0.025 29.666 29.700 -0.015 0.000 0.745 403 E HN 0.217 nan 8.360 nan 0.000 0.458 404 V N 0.990 120.894 119.914 -0.017 0.000 2.667 404 V HA -0.180 3.940 4.120 -0.001 0.000 0.252 404 V C 1.993 178.152 176.094 0.108 0.000 1.065 404 V CA 1.117 63.432 62.300 0.025 0.000 1.083 404 V CB -0.108 31.697 31.823 -0.031 0.000 0.692 404 V HN 0.255 nan 8.190 nan 0.000 0.468 405 L N -0.685 120.578 121.223 0.067 0.000 2.044 405 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 405 L C 2.709 179.601 176.870 0.037 0.000 1.075 405 L CA 1.793 56.676 54.840 0.070 0.000 0.747 405 L CB -0.750 41.363 42.059 0.089 0.000 0.903 405 L HN 0.390 nan 8.230 nan 0.000 0.435 406 S N -0.169 115.523 115.700 -0.015 0.000 2.392 406 S HA -0.260 4.209 4.470 -0.001 0.000 0.232 406 S C 1.605 176.218 174.600 0.021 0.000 1.041 406 S CA 2.062 60.241 58.200 -0.035 0.000 1.026 406 S CB -0.273 62.897 63.200 -0.051 0.000 0.845 406 S HN 0.410 nan 8.310 nan 0.000 0.465 407 D N 0.955 121.399 120.400 0.072 0.000 2.103 407 D HA 0.099 4.738 4.640 -0.001 0.000 0.199 407 D C 2.371 178.790 176.300 0.197 0.000 0.978 407 D CA 1.229 55.313 54.000 0.140 0.000 0.829 407 D CB -0.836 40.062 40.800 0.163 0.000 0.981 407 D HN 0.493 nan 8.370 nan 0.000 0.464 408 A N 1.128 124.050 122.820 0.171 0.000 1.917 408 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 408 A C 2.377 179.952 177.584 -0.016 0.000 1.182 408 A CA 1.131 53.138 52.037 -0.050 0.000 0.633 408 A CB -0.822 18.098 19.000 -0.133 0.000 0.819 408 A HN 0.196 nan 8.150 nan 0.000 0.448 409 I N -0.354 120.231 120.570 0.025 0.000 2.113 409 I HA -0.295 3.874 4.170 -0.001 0.000 0.238 409 I C 2.987 179.123 176.117 0.032 0.000 1.070 409 I CA 1.197 62.516 61.300 0.032 0.000 1.332 409 I CB -0.496 37.522 38.000 0.031 0.000 1.044 409 I HN 0.353 nan 8.210 nan 0.000 0.402 410 A N 0.196 123.037 122.820 0.036 0.000 2.032 410 A HA -0.250 4.069 4.320 -0.001 0.000 0.221 410 A C 1.521 179.132 177.584 0.045 0.000 1.165 410 A CA 2.182 54.241 52.037 0.038 0.000 0.645 410 A CB -0.639 18.385 19.000 0.039 0.000 0.807 410 A HN 0.415 nan 8.150 nan 0.000 0.453 411 D N -1.692 118.741 120.400 0.055 0.000 2.325 411 D HA 0.366 5.006 4.640 -0.001 0.000 0.225 411 D C 1.149 177.461 176.300 0.021 0.000 1.096 411 D CA 1.072 55.102 54.000 0.051 0.000 0.844 411 D CB 0.111 40.966 40.800 0.092 0.000 0.925 411 D HN 0.562 nan 8.370 nan 0.000 0.513 412 G N -0.289 108.525 108.800 0.023 0.000 2.144 412 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.218 412 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.218 412 G C 0.362 175.289 174.900 0.045 0.000 0.988 412 G CA -0.116 45.003 45.100 0.031 0.000 0.659 412 G HN 0.546 nan 8.290 nan 0.000 0.522 413 A N -0.074 122.759 122.820 0.022 0.000 2.301 413 A HA 0.701 5.021 4.320 -0.001 0.000 0.298 413 A C 0.340 177.984 177.584 0.101 0.000 1.185 413 A CA -0.197 51.865 52.037 0.041 0.000 0.830 413 A CB 0.620 19.577 19.000 -0.071 0.000 1.112 413 A HN 0.483 nan 8.150 nan 0.000 0.508 414 N N 2.512 121.336 118.700 0.206 0.000 3.124 414 N HA 0.258 4.997 4.740 -0.001 0.000 0.284 414 N C -0.935 174.635 175.510 0.099 0.000 1.209 414 N CA 0.124 53.257 53.050 0.138 0.000 1.149 414 N CB -0.078 38.463 38.487 0.089 0.000 1.434 414 N HN 0.275 nan 8.380 nan 0.000 0.529 415 V N 3.432 123.397 119.914 0.085 0.000 2.407 415 V HA 0.274 4.393 4.120 -0.001 0.000 0.278 415 V C 0.821 176.947 176.094 0.053 0.000 1.037 415 V CA -0.343 62.000 62.300 0.072 0.000 0.900 415 V CB 1.567 33.493 31.823 0.171 0.000 0.983 415 V HN 0.364 nan 8.190 nan 0.000 0.459 416 K N 3.046 123.314 120.400 -0.220 0.000 2.402 416 K HA 0.425 4.745 4.320 -0.001 0.000 0.204 416 K C 0.388 176.566 176.600 -0.704 0.000 1.056 416 K CA 0.266 56.366 56.287 -0.311 0.000 1.069 416 K CB 1.541 33.851 32.500 -0.315 0.000 0.888 416 K HN 0.828 nan 8.250 nan 0.000 0.546 417 G N 0.251 108.512 108.800 -0.897 0.000 2.547 417 G HA2 0.415 4.374 3.960 -0.001 0.000 0.291 417 G HA3 0.415 4.374 3.960 -0.001 0.000 0.291 417 G C -2.343 172.217 174.900 -0.567 0.000 1.471 417 G CA -0.629 43.779 45.100 -1.152 0.000 0.798 417 G HN -0.015 nan 8.290 nan 0.000 0.504 418 Y N -0.095 119.833 120.300 -0.620 0.000 2.441 418 Y HA 0.740 5.289 4.550 -0.001 0.000 0.334 418 Y C -2.025 173.723 175.900 -0.254 0.000 1.061 418 Y CA -1.594 56.455 58.100 -0.084 0.000 1.032 418 Y CB 1.839 40.469 38.460 0.284 0.000 1.266 418 Y HN 0.453 nan 8.280 nan 0.000 0.441 419 F N 7.706 127.329 119.950 -0.545 0.000 2.445 419 F HA 0.440 4.967 4.527 -0.001 0.000 0.348 419 F C -0.133 175.360 175.800 -0.511 0.000 1.125 419 F CA -0.749 57.015 58.000 -0.394 0.000 0.983 419 F CB 1.380 40.194 39.000 -0.310 0.000 1.198 419 F HN 0.464 nan 8.300 nan 0.000 0.436 420 I N 4.343 124.795 120.570 -0.197 0.000 2.575 420 I HA 0.074 4.243 4.170 -0.001 0.000 0.285 420 I C -0.709 175.407 176.117 -0.002 0.000 1.085 420 I CA -0.268 60.973 61.300 -0.098 0.000 1.403 420 I CB 0.770 38.744 38.000 -0.045 0.000 1.409 420 I HN 0.683 nan 8.210 nan 0.000 0.557 421 W N 8.676 129.961 121.300 -0.026 0.000 2.314 421 W HA 0.454 5.113 4.660 -0.001 0.000 0.310 421 W C -1.052 175.477 176.519 0.017 0.000 1.075 421 W CA -0.516 56.808 57.345 -0.036 0.000 1.253 421 W CB 1.444 30.898 29.460 -0.011 0.000 1.238 421 W HN 0.636 nan 8.180 nan 0.000 0.440 422 S N 4.296 119.646 115.700 -0.584 0.000 2.709 422 S HA 0.384 4.854 4.470 -0.001 0.000 0.302 422 S C 0.311 174.633 174.600 -0.464 0.000 1.127 422 S CA -0.851 56.761 58.200 -0.982 0.000 0.905 422 S CB 2.069 64.365 63.200 -1.507 0.000 1.151 422 S HN 0.511 nan 8.310 nan 0.000 0.510 423 L N 0.193 121.177 121.223 -0.398 0.000 1.994 423 L HA 0.171 4.510 4.340 -0.001 0.000 0.208 423 L C 0.790 177.643 176.870 -0.029 0.000 1.071 423 L CA 1.747 56.505 54.840 -0.135 0.000 0.745 423 L CB -0.489 41.511 42.059 -0.098 0.000 0.892 423 L HN 0.879 nan 8.230 nan 0.000 0.431 424 M N -2.208 117.289 119.600 -0.172 0.000 2.745 424 M HA 0.402 4.881 4.480 -0.001 0.000 0.290 424 M C -1.281 174.885 176.300 -0.224 0.000 1.262 424 M CA -0.809 54.432 55.300 -0.098 0.000 0.795 424 M CB 0.835 33.385 32.600 -0.084 0.000 1.758 424 M HN -0.218 nan 8.290 nan 0.000 0.461 425 D N 2.515 122.801 120.400 -0.190 0.000 2.390 425 D HA 0.466 5.105 4.640 -0.001 0.000 0.249 425 D C -0.211 176.039 176.300 -0.083 0.000 1.144 425 D CA 0.205 54.112 54.000 -0.155 0.000 0.880 425 D CB 1.237 41.913 40.800 -0.207 0.000 1.182 425 D HN 0.582 nan 8.370 nan 0.000 0.451 426 V N -0.426 119.388 119.914 -0.165 0.000 3.007 426 V HA 0.633 4.753 4.120 -0.001 0.000 0.311 426 V C -0.225 175.557 176.094 -0.520 0.000 1.120 426 V CA -1.329 60.767 62.300 -0.341 0.000 0.980 426 V CB 1.419 32.919 31.823 -0.538 0.000 1.033 426 V HN 0.333 nan 8.190 nan 0.000 0.429 427 F N 1.627 121.021 119.950 -0.926 0.000 2.545 427 F HA 0.689 5.216 4.527 -0.001 0.000 0.348 427 F C 0.647 175.986 175.800 -0.767 0.000 1.163 427 F CA 0.265 57.584 58.000 -1.136 0.000 1.331 427 F CB 0.491 38.371 39.000 -1.867 0.000 1.138 427 F HN 0.758 nan 8.300 nan 0.000 0.602 428 S N 3.014 118.460 115.700 -0.423 0.000 2.554 428 S HA 0.222 4.692 4.470 -0.001 0.000 0.278 428 S C 0.624 175.105 174.600 -0.197 0.000 1.242 428 S CA -0.796 57.178 58.200 -0.377 0.000 1.051 428 S CB 0.280 63.357 63.200 -0.204 0.000 0.986 428 S HN 0.785 nan 8.310 nan 0.000 0.502 429 W N 2.854 124.083 121.300 -0.119 0.000 2.298 429 W HA -0.174 4.485 4.660 -0.001 0.000 0.328 429 W C 2.135 178.699 176.519 0.075 0.000 1.259 429 W CA 1.485 58.774 57.345 -0.094 0.000 1.251 429 W CB -0.460 28.941 29.460 -0.098 0.000 1.161 429 W HN 0.800 nan 8.180 nan 0.000 0.466 430 S N -1.286 114.661 115.700 0.412 0.000 2.624 430 S HA 0.261 4.731 4.470 -0.001 0.000 0.246 430 S C -0.058 174.806 174.600 0.441 0.000 1.072 430 S CA -0.412 57.993 58.200 0.342 0.000 1.045 430 S CB -0.546 62.971 63.200 0.529 0.000 0.851 430 S HN 0.260 nan 8.310 nan 0.000 0.480 431 N N 0.849 119.662 118.700 0.189 0.000 2.082 431 N HA 0.446 5.185 4.740 -0.001 0.000 0.228 431 N C 0.573 176.084 175.510 0.001 0.000 1.341 431 N CA 0.284 53.501 53.050 0.277 0.000 0.873 431 N CB 1.399 39.974 38.487 0.147 0.000 1.137 431 N HN 0.552 nan 8.380 nan 0.000 0.505 432 G N 0.732 109.008 108.800 -0.874 0.000 2.796 432 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.226 432 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.226 432 G C -0.306 174.307 174.900 -0.479 0.000 1.381 432 G CA -0.405 43.831 45.100 -1.440 0.000 0.867 432 G HN 0.178 nan 8.290 nan 0.000 0.552 433 Y N 1.437 121.412 120.300 -0.542 0.000 2.519 433 Y HA 0.114 4.664 4.550 -0.001 0.000 0.311 433 Y C 2.558 178.419 175.900 -0.066 0.000 1.207 433 Y CA 1.164 59.065 58.100 -0.332 0.000 1.289 433 Y CB -0.000 38.146 38.460 -0.522 0.000 1.059 433 Y HN 0.517 nan 8.280 nan 0.000 0.507 434 E N 0.405 120.702 120.200 0.163 0.000 2.060 434 E HA -0.097 4.253 4.350 -0.001 0.000 0.189 434 E C 0.811 177.502 176.600 0.152 0.000 0.974 434 E CA 0.307 56.848 56.400 0.236 0.000 0.808 434 E CB -0.240 29.680 29.700 0.367 0.000 0.768 434 E HN 0.223 nan 8.360 nan 0.000 0.453 435 K N 2.585 122.990 120.400 0.009 0.000 2.079 435 K HA 0.025 4.345 4.320 -0.001 0.000 0.255 435 K C -0.333 176.167 176.600 -0.166 0.000 1.114 435 K CA 0.021 56.124 56.287 -0.307 0.000 1.056 435 K CB -0.065 32.032 32.500 -0.673 0.000 1.176 435 K HN -0.062 nan 8.250 nan 0.000 0.353 436 R N 1.968 122.386 120.500 -0.138 0.000 2.490 436 R HA 0.100 4.440 4.340 -0.001 0.000 0.278 436 R C -0.075 176.117 176.300 -0.181 0.000 1.069 436 R CA -0.115 55.933 56.100 -0.087 0.000 1.080 436 R CB 0.545 30.800 30.300 -0.075 0.000 1.030 436 R HN 0.552 nan 8.270 nan 0.000 0.491 437 Y N -0.603 119.590 120.300 -0.178 0.000 2.515 437 Y HA 0.209 4.758 4.550 -0.001 0.000 0.267 437 Y C 1.210 176.998 175.900 -0.187 0.000 1.058 437 Y CA -0.163 57.852 58.100 -0.141 0.000 1.231 437 Y CB 1.039 39.505 38.460 0.010 0.000 1.350 437 Y HN 0.819 nan 8.280 nan 0.000 0.554 438 G N 0.387 109.148 108.800 -0.064 0.000 2.594 438 G HA2 0.201 4.160 3.960 -0.001 0.000 0.243 438 G HA3 0.201 4.160 3.960 -0.001 0.000 0.243 438 G C 0.772 175.580 174.900 -0.153 0.000 1.229 438 G CA -0.275 44.743 45.100 -0.136 0.000 0.843 438 G HN 0.288 nan 8.290 nan 0.000 0.578 439 L N -0.302 120.788 121.223 -0.222 0.000 2.240 439 L HA 0.217 4.557 4.340 -0.001 0.000 0.211 439 L C 0.068 176.546 176.870 -0.653 0.000 1.106 439 L CA 0.474 55.055 54.840 -0.432 0.000 0.793 439 L CB -0.110 41.609 42.059 -0.567 0.000 0.927 439 L HN 0.296 nan 8.230 nan 0.000 0.446 440 F N -2.053 117.834 119.950 -0.105 0.000 2.493 440 F HA 0.280 4.807 4.527 -0.001 0.000 0.329 440 F C -0.108 175.664 175.800 -0.046 0.000 1.126 440 F CA -1.111 56.848 58.000 -0.068 0.000 0.937 440 F CB 0.827 39.765 39.000 -0.103 0.000 1.146 440 F HN -0.244 nan 8.300 nan 0.000 0.442 441 Y N 3.279 123.620 120.300 0.069 0.000 2.377 441 Y HA 0.528 5.077 4.550 -0.001 0.000 0.330 441 Y C -0.736 175.122 175.900 -0.070 0.000 1.108 441 Y CA -0.466 57.621 58.100 -0.021 0.000 1.308 441 Y CB 0.763 39.248 38.460 0.042 0.000 1.216 441 Y HN 0.331 nan 8.280 nan 0.000 0.518 442 V N 6.881 126.306 119.914 -0.815 0.000 2.357 442 V HA 0.120 4.240 4.120 -0.001 0.000 0.284 442 V C -0.547 174.829 176.094 -1.198 0.000 1.018 442 V CA -1.002 60.828 62.300 -0.782 0.000 0.841 442 V CB 1.314 32.678 31.823 -0.764 0.000 0.991 442 V HN 0.718 nan 8.190 nan 0.000 0.437 443 D N 4.246 124.291 120.400 -0.591 0.000 2.374 443 D HA 0.151 4.791 4.640 -0.001 0.000 0.240 443 D C 0.799 176.885 176.300 -0.357 0.000 1.229 443 D CA -0.207 53.545 54.000 -0.413 0.000 0.895 443 D CB 0.661 41.430 40.800 -0.051 0.000 1.046 443 D HN 0.367 nan 8.370 nan 0.000 0.498 444 F N 1.620 121.520 119.950 -0.084 0.000 2.373 444 F HA -0.121 4.406 4.527 -0.001 0.000 0.300 444 F C 2.007 177.805 175.800 -0.004 0.000 1.080 444 F CA 0.658 58.652 58.000 -0.011 0.000 1.417 444 F CB -0.062 38.971 39.000 0.055 0.000 1.070 444 F HN 0.380 nan 8.300 nan 0.000 0.546 445 D N -0.963 119.506 120.400 0.115 0.000 2.249 445 D HA -0.049 4.590 4.640 -0.001 0.000 0.205 445 D C 2.104 178.436 176.300 0.053 0.000 0.962 445 D CA 1.846 55.893 54.000 0.079 0.000 0.860 445 D CB -0.201 40.637 40.800 0.064 0.000 0.955 445 D HN 0.376 nan 8.370 nan 0.000 0.505 446 T N -2.936 111.639 114.554 0.036 0.000 3.040 446 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 446 T C 0.779 175.479 174.700 0.001 0.000 1.005 446 T CA -0.210 61.905 62.100 0.026 0.000 0.906 446 T CB 0.779 69.674 68.868 0.044 0.000 1.082 446 T HN -0.240 nan 8.240 nan 0.000 0.531 447 Q N 0.572 120.364 119.800 -0.013 0.000 2.468 447 Q HA -0.150 4.189 4.340 -0.001 0.000 0.256 447 Q C -0.396 175.554 176.000 -0.084 0.000 0.984 447 Q CA 0.917 56.698 55.803 -0.037 0.000 1.110 447 Q CB -1.579 27.171 28.738 0.019 0.000 1.527 447 Q HN 0.714 nan 8.270 nan 0.000 0.535 448 E N 0.621 120.766 120.200 -0.091 0.000 2.313 448 E HA 0.268 4.617 4.350 -0.001 0.000 0.276 448 E C -0.086 176.379 176.600 -0.225 0.000 1.031 448 E CA -0.294 56.004 56.400 -0.170 0.000 0.857 448 E CB 0.621 30.230 29.700 -0.153 0.000 1.040 448 E HN 0.043 nan 8.360 nan 0.000 0.408 449 R N 2.111 122.434 120.500 -0.295 0.000 2.338 449 R HA 0.314 4.654 4.340 -0.001 0.000 0.317 449 R C -1.152 175.020 176.300 -0.214 0.000 0.968 449 R CA -0.363 55.637 56.100 -0.167 0.000 0.849 449 R CB 0.630 30.844 30.300 -0.143 0.000 1.128 449 R HN 0.370 nan 8.270 nan 0.000 0.448 450 Y N 3.643 124.064 120.300 0.202 0.000 2.331 450 Y HA 0.369 4.919 4.550 -0.001 0.000 0.334 450 Y C -1.938 174.123 175.900 0.268 0.000 0.960 450 Y CA -2.848 55.405 58.100 0.254 0.000 1.130 450 Y CB 1.756 40.422 38.460 0.343 0.000 1.164 450 Y HN 0.489 nan 8.280 nan 0.000 0.458 451 P HA 0.101 nan 4.420 nan 0.000 0.271 451 P C -0.788 176.537 177.300 0.041 0.000 1.220 451 P CA -0.234 62.960 63.100 0.157 0.000 0.768 451 P CB 1.308 33.065 31.700 0.096 0.000 0.848 452 K N 2.045 122.376 120.400 -0.114 0.000 2.127 452 K HA 0.175 4.494 4.320 -0.001 0.000 0.240 452 K C 1.561 178.070 176.600 -0.150 0.000 1.024 452 K CA -0.722 55.487 56.287 -0.131 0.000 0.918 452 K CB 0.747 33.180 32.500 -0.112 0.000 1.108 452 K HN 0.277 nan 8.250 nan 0.000 0.485 453 K N 0.836 121.125 120.400 -0.185 0.000 2.113 453 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 453 K C 1.808 178.453 176.600 0.076 0.000 1.047 453 K CA 2.130 58.343 56.287 -0.124 0.000 0.928 453 K CB -0.072 32.389 32.500 -0.065 0.000 0.716 453 K HN 0.637 nan 8.250 nan 0.000 0.446 454 S N 0.019 115.756 115.700 0.061 0.000 2.423 454 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 454 S C 2.117 176.846 174.600 0.215 0.000 1.014 454 S CA 0.763 59.070 58.200 0.179 0.000 0.965 454 S CB -0.246 62.996 63.200 0.071 0.000 0.785 454 S HN 0.396 nan 8.310 nan 0.000 0.495 455 A N 2.365 125.181 122.820 -0.007 0.000 1.858 455 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 455 A C 2.028 179.743 177.584 0.219 0.000 1.190 455 A CA 1.843 53.782 52.037 -0.163 0.000 0.617 455 A CB -1.263 17.278 19.000 -0.765 0.000 0.827 455 A HN 0.599 nan 8.150 nan 0.000 0.443 456 H N -2.517 116.635 119.070 0.138 0.000 2.352 456 H HA -0.178 4.377 4.556 -0.001 0.000 0.299 456 H C 1.647 177.117 175.328 0.236 0.000 1.097 456 H CA 1.606 57.815 56.048 0.268 0.000 1.311 456 H CB -0.507 29.384 29.762 0.214 0.000 1.377 456 H HN 0.792 nan 8.280 nan 0.000 0.504 457 W N 0.148 121.594 121.300 0.243 0.000 2.402 457 W HA -0.222 4.438 4.660 -0.000 0.000 0.286 457 W C 1.879 178.505 176.519 0.178 0.000 1.221 457 W CA 1.086 58.535 57.345 0.173 0.000 1.257 457 W CB -0.547 29.004 29.460 0.152 0.000 1.120 457 W HN 0.123 nan 8.180 nan 0.000 0.551 458 Y N 1.422 121.765 120.300 0.072 0.000 2.242 458 Y HA -0.165 4.385 4.550 -0.001 0.000 0.291 458 Y C 2.651 178.427 175.900 -0.207 0.000 1.137 458 Y CA 2.314 60.357 58.100 -0.094 0.000 1.181 458 Y CB -0.795 37.725 38.460 0.101 0.000 0.989 458 Y HN -0.040 nan 8.280 nan 0.000 0.527 459 K N 0.094 120.503 120.400 0.015 0.000 2.032 459 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 459 K C 2.287 178.731 176.600 -0.259 0.000 1.048 459 K CA 1.531 57.771 56.287 -0.079 0.000 0.927 459 K CB -0.112 32.411 32.500 0.037 0.000 0.712 459 K HN 0.036 nan 8.250 nan 0.000 0.441 460 K N 1.022 121.268 120.400 -0.256 0.000 2.032 460 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 460 K C 2.255 178.572 176.600 -0.471 0.000 1.048 460 K CA 1.306 57.408 56.287 -0.307 0.000 0.927 460 K CB -0.497 31.841 32.500 -0.271 0.000 0.712 460 K HN 0.214 nan 8.250 nan 0.000 0.441 461 L N 0.863 121.658 121.223 -0.712 0.000 1.994 461 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 461 L C 2.230 178.511 176.870 -0.982 0.000 1.071 461 L CA 2.356 56.695 54.840 -0.835 0.000 0.745 461 L CB -0.902 40.512 42.059 -1.075 0.000 0.892 461 L HN 0.149 nan 8.230 nan 0.000 0.431 462 A N 0.286 122.380 122.820 -1.210 0.000 1.873 462 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 462 A C 2.119 179.241 177.584 -0.771 0.000 1.193 462 A CA 2.157 53.297 52.037 -1.495 0.000 0.629 462 A CB -1.028 17.439 19.000 -0.887 0.000 0.826 462 A HN 0.774 nan 8.150 nan 0.000 0.447 463 E N -1.542 118.381 120.200 -0.461 0.000 2.502 463 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 463 E C 0.787 177.266 176.600 -0.203 0.000 1.062 463 E CA 1.148 57.395 56.400 -0.256 0.000 0.867 463 E CB -0.144 29.443 29.700 -0.188 0.000 0.888 463 E HN 0.462 nan 8.360 nan 0.000 0.510 464 T N 0.193 114.596 114.554 -0.251 0.000 2.964 464 T HA -0.034 4.316 4.350 -0.001 0.000 0.250 464 T C 0.047 174.662 174.700 -0.141 0.000 0.982 464 T CA 0.115 62.112 62.100 -0.170 0.000 0.959 464 T CB 0.619 69.379 68.868 -0.181 0.000 1.141 464 T HN 0.116 nan 8.240 nan 0.000 0.494 465 Q N 0.149 119.834 119.800 -0.191 0.000 2.494 465 Q HA -0.128 4.212 4.340 -0.001 0.000 0.266 465 Q C -0.524 175.418 176.000 -0.096 0.000 1.053 465 Q CA 0.333 56.088 55.803 -0.080 0.000 1.029 465 Q CB -2.832 25.921 28.738 0.025 0.000 1.423 465 Q HN 0.449 nan 8.270 nan 0.000 0.516 466 V N 1.891 121.718 119.914 -0.144 0.000 2.378 466 V HA 0.388 4.508 4.120 -0.001 0.000 0.288 466 V C 0.731 176.764 176.094 -0.101 0.000 1.016 466 V CA -0.625 61.615 62.300 -0.099 0.000 0.840 466 V CB 1.617 33.395 31.823 -0.075 0.000 0.994 466 V HN 0.289 nan 8.190 nan 0.000 0.431 467 I N 6.497 127.047 120.570 -0.034 0.000 2.278 467 I HA 0.247 4.416 4.170 -0.001 0.000 0.300 467 I C 0.809 177.001 176.117 0.124 0.000 1.174 467 I CA 0.250 61.590 61.300 0.065 0.000 1.347 467 I CB -0.329 37.721 38.000 0.083 0.000 1.473 467 I HN 0.736 nan 8.210 nan 0.000 0.595 468 E N 0.000 120.298 120.200 0.163 0.000 2.725 468 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 468 E CA 0.000 56.509 56.400 0.181 0.000 0.976 468 E CB 0.000 29.755 29.700 0.092 0.000 0.812 468 E HN 0.000 nan 8.360 nan 0.000 0.440