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 3ae4_1_A DATA FIRST_RESID 10 DATA SEQUENCE STQYPVVDHE FDAVVVGAGG AGLRAAFGLS EAGFNTACVT KLFPTRSHTV DATA SEQUENCE AAQGGINAAL GNMEEDNWRW HFYDTVKGSD WLGDQDAIHY MTEQAPASVV DATA SEQUENCE ELENYGMPFS RTEDGKIYQR AFGGQSLKFG KGGQAHRCCC VADRTGHSLL DATA SEQUENCE HTLYGRSLRY DTSYFVEYFA LDLLMENGEC RGVIALCIED GSIHRIRARN DATA SEQUENCE TVVATGGYGR TYFSCTSAHT STGDGTAMVT RAGLPCQDLE FVQFHPTGIY DATA SEQUENCE GAGCLITEGC RGEGGILINS QGERFMERYA PVAKDLASRD VVSRSMTLEI DATA SEQUENCE REGRGCGPEK DHVYLQLHHL PPEQLAVRLP GISETAMIFA GVDVTKEPIP DATA SEQUENCE VLPTVHYNMG GIPTNYKGQV LRHVNGQDQV VPGLYACGEA ACASVHGANR DATA SEQUENCE LGANSLLDLV VFGRACALSI AESCRPGDKV PSIKPNAGEE SVMNLDKLRF DATA SEQUENCE ANGTIRTSEL RLSMQKSMQS HAAVFRVGSV LQEGCEKILR LYGDLQHLKT DATA SEQUENCE FDRGMVWNTD LVETLELQNL MLCALQTIYG AEARKESRGA HAREDFKERV DATA SEQUENCE DEYDYSKPIQ GQQKKPFQEH WRKHTLSYVD VKTGKVSLEY RPVIDKTLNE DATA SEQUENCE ADCATVPPAI RSY 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.681 174.600 0.136 0.000 1.055 10 S CA 0.000 58.307 58.200 0.179 0.000 1.107 10 S CB 0.000 63.276 63.200 0.127 0.000 0.593 11 T N 0.375 114.991 114.554 0.103 0.000 8.916 11 T HA -0.361 4.087 4.350 0.164 0.000 0.358 11 T C 1.303 176.004 174.700 0.002 0.000 1.831 11 T CA 2.271 64.398 62.100 0.045 0.000 2.710 11 T CB -0.909 67.972 68.868 0.021 0.000 2.731 11 T HN 0.665 nan 8.240 nan 0.000 1.221 12 Q N 0.191 119.973 119.800 -0.030 0.000 2.339 12 Q HA 0.201 4.640 4.340 0.164 0.000 0.205 12 Q C 0.083 175.889 176.000 -0.324 0.000 0.925 12 Q CA 0.660 56.331 55.803 -0.221 0.000 0.898 12 Q CB 0.277 28.799 28.738 -0.360 0.000 1.013 12 Q HN 0.711 nan 8.270 nan 0.000 0.504 13 Y N 1.461 121.779 120.300 0.030 0.000 2.330 13 Y HA 0.504 5.153 4.550 0.165 0.000 0.336 13 Y C -2.003 173.901 175.900 0.006 0.000 1.036 13 Y CA -2.956 55.158 58.100 0.023 0.000 1.125 13 Y CB 0.934 39.408 38.460 0.025 0.000 1.194 13 Y HN 0.091 nan 8.280 nan 0.000 0.469 14 P HA 0.198 nan 4.420 nan 0.000 0.287 14 P C -1.083 176.230 177.300 0.021 0.000 1.281 14 P CA -0.549 62.584 63.100 0.055 0.000 0.781 14 P CB 0.884 32.604 31.700 0.034 0.000 0.903 15 V N 2.097 122.011 119.914 -0.001 0.000 2.348 15 V HA 0.401 4.619 4.120 0.164 0.000 0.270 15 V C -0.045 175.995 176.094 -0.091 0.000 1.037 15 V CA -0.778 61.498 62.300 -0.041 0.000 0.872 15 V CB 1.118 32.938 31.823 -0.005 0.000 1.002 15 V HN 0.189 nan 8.190 nan 0.000 0.464 16 V N 4.435 124.231 119.914 -0.195 0.000 2.370 16 V HA 0.418 4.636 4.120 0.164 0.000 0.279 16 V C -0.141 175.885 176.094 -0.112 0.000 1.029 16 V CA -0.275 61.910 62.300 -0.191 0.000 0.870 16 V CB 1.131 32.805 31.823 -0.248 0.000 0.984 16 V HN 0.862 nan 8.190 nan 0.000 0.451 17 D N 3.244 123.553 120.400 -0.151 0.000 2.198 17 D HA 0.434 5.172 4.640 0.164 0.000 0.245 17 D C -0.288 175.878 176.300 -0.224 0.000 1.079 17 D CA -0.103 53.846 54.000 -0.085 0.000 0.854 17 D CB 0.987 41.762 40.800 -0.042 0.000 1.148 17 D HN 0.563 nan 8.370 nan 0.000 0.456 18 H N 0.678 119.810 119.070 0.102 0.000 2.731 18 H HA 0.401 5.056 4.556 0.165 0.000 0.368 18 H C -0.614 174.764 175.328 0.083 0.000 1.168 18 H CA -0.613 55.516 56.048 0.135 0.000 1.181 18 H CB 2.533 32.481 29.762 0.311 0.000 1.743 18 H HN 0.386 nan 8.280 nan 0.000 0.547 19 E N 2.015 122.244 120.200 0.050 0.000 2.241 19 E HA 0.412 4.861 4.350 0.164 0.000 0.263 19 E C -1.645 174.773 176.600 -0.303 0.000 0.882 19 E CA -0.318 56.057 56.400 -0.042 0.000 0.769 19 E CB 1.166 30.822 29.700 -0.072 0.000 1.185 19 E HN 0.293 nan 8.360 nan 0.000 0.415 20 F N 1.427 121.423 119.950 0.077 0.000 2.675 20 F HA 0.288 4.914 4.527 0.165 0.000 0.324 20 F C 0.909 176.748 175.800 0.065 0.000 1.106 20 F CA -0.738 57.303 58.000 0.069 0.000 0.970 20 F CB 1.704 40.739 39.000 0.058 0.000 1.385 20 F HN 0.400 nan 8.300 nan 0.000 0.489 21 D N 0.486 121.074 120.400 0.313 0.000 2.213 21 D HA 0.266 5.005 4.640 0.164 0.000 0.205 21 D C -0.025 176.369 176.300 0.157 0.000 0.961 21 D CA 0.961 55.114 54.000 0.255 0.000 0.853 21 D CB 0.439 41.481 40.800 0.403 0.000 0.967 21 D HN 0.416 nan 8.370 nan 0.000 0.496 22 A N -0.051 122.840 122.820 0.118 0.000 2.547 22 A HA 0.547 4.966 4.320 0.164 0.000 0.297 22 A C -1.254 176.277 177.584 -0.088 0.000 1.056 22 A CA -0.582 51.429 52.037 -0.043 0.000 0.688 22 A CB 1.676 20.564 19.000 -0.186 0.000 1.282 22 A HN -0.126 nan 8.150 nan 0.000 0.400 23 V N 1.680 121.522 119.914 -0.120 0.000 2.448 23 V HA 0.536 4.755 4.120 0.164 0.000 0.295 23 V C -0.409 175.585 176.094 -0.167 0.000 1.025 23 V CA -0.631 61.562 62.300 -0.177 0.000 0.859 23 V CB 1.588 33.322 31.823 -0.149 0.000 0.988 23 V HN 0.675 nan 8.190 nan 0.000 0.431 24 V N 5.540 125.340 119.914 -0.189 0.000 2.328 24 V HA 0.311 4.530 4.120 0.164 0.000 0.278 24 V C -0.003 176.012 176.094 -0.131 0.000 1.021 24 V CA -0.563 61.646 62.300 -0.151 0.000 0.838 24 V CB 1.706 33.436 31.823 -0.154 0.000 0.999 24 V HN 0.650 nan 8.190 nan 0.000 0.447 25 V N 4.838 124.685 119.914 -0.112 0.000 2.389 25 V HA 0.801 5.020 4.120 0.164 0.000 0.264 25 V C 0.773 176.816 176.094 -0.085 0.000 1.049 25 V CA 0.578 62.814 62.300 -0.106 0.000 0.932 25 V CB 0.352 32.108 31.823 -0.112 0.000 1.011 25 V HN 1.224 nan 8.190 nan 0.000 0.475 26 G N 3.964 112.721 108.800 -0.071 0.000 2.697 26 G HA2 0.421 4.480 3.960 0.164 0.000 0.684 26 G HA3 0.421 4.480 3.960 0.164 0.000 0.684 26 G C -0.401 174.487 174.900 -0.020 0.000 1.274 26 G CA -0.232 44.839 45.100 -0.049 0.000 0.806 26 G HN 1.452 nan 8.290 nan 0.000 0.644 27 A N 1.007 123.820 122.820 -0.011 0.000 2.674 27 A HA 0.807 5.226 4.320 0.164 0.000 0.286 27 A C 1.246 178.821 177.584 -0.015 0.000 0.980 27 A CA 1.104 53.144 52.037 0.004 0.000 1.028 27 A CB -0.132 18.871 19.000 0.005 0.000 1.199 27 A HN 2.184 nan 8.150 nan 0.000 0.499 28 G N -0.237 108.564 108.800 0.001 0.000 2.481 28 G HA2 0.377 4.436 3.960 0.164 0.000 0.251 28 G HA3 0.377 4.436 3.960 0.164 0.000 0.251 28 G C 1.182 176.100 174.900 0.030 0.000 1.492 28 G CA 0.316 45.425 45.100 0.015 0.000 1.060 28 G HN 0.628 nan 8.290 nan 0.000 0.553 29 G N -0.196 108.634 108.800 0.049 0.000 2.404 29 G HA2 0.093 4.151 3.960 0.164 0.000 0.215 29 G HA3 0.093 4.151 3.960 0.164 0.000 0.215 29 G C 2.033 176.969 174.900 0.059 0.000 1.174 29 G CA 1.894 47.035 45.100 0.069 0.000 0.780 29 G HN 0.892 nan 8.290 nan 0.000 0.537 30 A N 1.120 123.975 122.820 0.057 0.000 1.849 30 A HA 0.054 4.473 4.320 0.164 0.000 0.217 30 A C 2.757 180.339 177.584 -0.003 0.000 1.202 30 A CA 2.548 54.611 52.037 0.043 0.000 0.629 30 A CB -1.456 17.579 19.000 0.059 0.000 0.834 30 A HN 0.674 nan 8.150 nan 0.000 0.447 31 G N -0.330 108.469 108.800 -0.002 0.000 2.586 31 G HA2 -0.239 3.820 3.960 0.164 0.000 0.218 31 G HA3 -0.239 3.820 3.960 0.164 0.000 0.218 31 G C 1.415 176.299 174.900 -0.027 0.000 1.216 31 G CA 1.479 46.566 45.100 -0.021 0.000 0.786 31 G HN 0.353 nan 8.290 nan 0.000 0.583 32 L N 0.540 121.783 121.223 0.034 0.000 1.997 32 L HA -0.122 4.317 4.340 0.164 0.000 0.216 32 L C 2.844 179.633 176.870 -0.136 0.000 1.074 32 L CA 2.224 57.128 54.840 0.106 0.000 0.763 32 L CB -0.907 41.283 42.059 0.219 0.000 0.890 32 L HN 0.247 nan 8.230 nan 0.000 0.434 33 R N -0.405 119.957 120.500 -0.230 0.000 2.105 33 R HA -0.106 4.332 4.340 0.164 0.000 0.239 33 R C 2.087 178.029 176.300 -0.597 0.000 1.135 33 R CA 1.592 57.347 56.100 -0.576 0.000 0.967 33 R CB -0.602 29.576 30.300 -0.203 0.000 0.861 33 R HN 0.390 nan 8.270 nan 0.000 0.442 34 A N -0.288 122.338 122.820 -0.323 0.000 1.930 34 A HA 0.129 4.548 4.320 0.164 0.000 0.215 34 A C 2.286 179.693 177.584 -0.294 0.000 1.176 34 A CA 1.285 53.157 52.037 -0.274 0.000 0.632 34 A CB -0.760 18.133 19.000 -0.178 0.000 0.819 34 A HN 0.442 nan 8.150 nan 0.000 0.445 35 A N -0.067 122.606 122.820 -0.245 0.000 1.873 35 A HA 0.072 4.491 4.320 0.164 0.000 0.215 35 A C 1.909 179.407 177.584 -0.144 0.000 1.186 35 A CA 1.575 53.504 52.037 -0.180 0.000 0.616 35 A CB -0.765 18.174 19.000 -0.100 0.000 0.823 35 A HN 1.027 nan 8.150 nan 0.000 0.442 36 F N -0.256 119.633 119.950 -0.100 0.000 2.664 36 F HA 0.335 4.961 4.527 0.164 0.000 0.296 36 F C 1.835 177.423 175.800 -0.352 0.000 1.125 36 F CA 0.190 58.059 58.000 -0.219 0.000 1.444 36 F CB -1.035 37.927 39.000 -0.063 0.000 1.114 36 F HN 0.070 nan 8.300 nan 0.000 0.576 37 G N 1.913 110.408 108.800 -0.509 0.000 2.440 37 G HA2 -0.204 3.855 3.960 0.164 0.000 0.218 37 G HA3 -0.204 3.855 3.960 0.164 0.000 0.218 37 G C 1.681 176.469 174.900 -0.186 0.000 1.154 37 G CA 1.233 46.147 45.100 -0.310 0.000 0.767 37 G HN 0.464 nan 8.290 nan 0.000 0.552 38 L N 0.655 121.762 121.223 -0.193 0.000 2.141 38 L HA -0.018 4.421 4.340 0.164 0.000 0.209 38 L C 3.077 179.973 176.870 0.044 0.000 1.094 38 L CA 1.046 55.824 54.840 -0.103 0.000 0.763 38 L CB -0.044 41.895 42.059 -0.199 0.000 0.908 38 L HN 0.169 nan 8.230 nan 0.000 0.437 39 S N -1.018 114.633 115.700 -0.081 0.000 2.406 39 S HA -0.148 4.421 4.470 0.164 0.000 0.224 39 S C 1.809 176.312 174.600 -0.163 0.000 1.030 39 S CA 0.587 58.742 58.200 -0.075 0.000 0.958 39 S CB -0.005 63.151 63.200 -0.074 0.000 0.811 39 S HN 0.368 nan 8.310 nan 0.000 0.489 40 E N 1.444 121.393 120.200 -0.418 0.000 2.070 40 E HA -0.160 4.288 4.350 0.164 0.000 0.197 40 E C 1.593 178.183 176.600 -0.016 0.000 1.004 40 E CA 1.167 57.417 56.400 -0.251 0.000 0.805 40 E CB -0.155 29.428 29.700 -0.195 0.000 0.744 40 E HN 0.485 nan 8.360 nan 0.000 0.451 41 A N -0.240 122.593 122.820 0.021 0.000 2.276 41 A HA 0.264 4.683 4.320 0.164 0.000 0.212 41 A C 1.312 178.928 177.584 0.054 0.000 1.230 41 A CA 0.776 52.867 52.037 0.092 0.000 0.844 41 A CB -0.494 18.616 19.000 0.182 0.000 0.860 41 A HN 0.415 nan 8.150 nan 0.000 0.486 42 G N -1.449 107.364 108.800 0.023 0.000 2.198 42 G HA2 -0.265 3.794 3.960 0.164 0.000 0.257 42 G HA3 -0.265 3.794 3.960 0.164 0.000 0.257 42 G C -0.174 174.628 174.900 -0.163 0.000 1.042 42 G CA 0.154 45.218 45.100 -0.060 0.000 0.791 42 G HN 0.339 nan 8.290 nan 0.000 0.502 43 F N 0.332 120.270 119.950 -0.020 0.000 2.404 43 F HA 0.352 4.978 4.527 0.164 0.000 0.339 43 F C 0.973 176.789 175.800 0.026 0.000 1.105 43 F CA -0.834 57.163 58.000 -0.005 0.000 1.087 43 F CB 1.137 40.118 39.000 -0.032 0.000 1.143 43 F HN 0.122 nan 8.300 nan 0.000 0.491 44 N N 2.212 121.049 118.700 0.228 0.000 2.400 44 N HA 0.074 4.913 4.740 0.164 0.000 0.267 44 N C -1.166 174.561 175.510 0.362 0.000 1.208 44 N CA 0.003 53.205 53.050 0.254 0.000 0.951 44 N CB 0.250 38.852 38.487 0.193 0.000 1.227 44 N HN 0.563 nan 8.380 nan 0.000 0.488 45 T N 1.971 116.659 114.554 0.223 0.000 2.807 45 T HA 0.530 4.978 4.350 0.164 0.000 0.279 45 T C -0.388 174.141 174.700 -0.285 0.000 0.993 45 T CA -0.655 61.444 62.100 -0.001 0.000 0.970 45 T CB 1.700 70.528 68.868 -0.067 0.000 0.950 45 T HN 0.499 nan 8.240 nan 0.000 0.441 46 A N 1.380 123.830 122.820 -0.617 0.000 2.317 46 A HA 0.653 5.072 4.320 0.164 0.000 0.327 46 A C -0.048 177.270 177.584 -0.444 0.000 1.178 46 A CA -0.724 50.857 52.037 -0.759 0.000 0.817 46 A CB 0.645 18.899 19.000 -1.243 0.000 1.189 46 A HN 0.979 nan 8.150 nan 0.000 0.489 47 C N 3.844 122.902 119.300 -0.403 0.000 2.271 47 C HA 0.635 5.194 4.460 0.164 0.000 0.323 47 C C -0.273 174.685 174.990 -0.053 0.000 1.245 47 C CA -0.334 58.537 59.018 -0.244 0.000 1.548 47 C CB -0.841 26.724 27.740 -0.291 0.000 2.214 47 C HN 0.673 nan 8.230 nan 0.000 0.477 48 V N 5.899 125.771 119.914 -0.071 0.000 2.509 48 V HA 0.691 4.909 4.120 0.164 0.000 0.284 48 V C 0.532 176.629 176.094 0.004 0.000 1.047 48 V CA 0.161 62.440 62.300 -0.035 0.000 0.952 48 V CB 1.637 33.368 31.823 -0.154 0.000 0.988 48 V HN 0.938 nan 8.190 nan 0.000 0.469 49 T N 3.566 118.163 114.554 0.071 0.000 3.105 49 T HA 0.292 4.740 4.350 0.164 0.000 0.321 49 T C 0.548 175.297 174.700 0.082 0.000 1.135 49 T CA -0.615 61.512 62.100 0.045 0.000 1.053 49 T CB 1.384 70.276 68.868 0.039 0.000 1.133 49 T HN 0.859 nan 8.240 nan 0.000 0.463 50 K N 4.033 124.445 120.400 0.020 0.000 2.439 50 K HA 0.234 4.653 4.320 0.164 0.000 0.197 50 K C 0.287 176.947 176.600 0.100 0.000 1.041 50 K CA 0.425 56.746 56.287 0.057 0.000 0.970 50 K CB 0.053 32.560 32.500 0.011 0.000 0.773 50 K HN 0.464 nan 8.250 nan 0.000 0.479 51 L N 0.368 121.649 121.223 0.098 0.000 2.309 51 L HA 0.404 4.843 4.340 0.164 0.000 0.261 51 L C -0.471 176.483 176.870 0.140 0.000 1.021 51 L CA -1.578 53.347 54.840 0.143 0.000 0.823 51 L CB 1.189 43.319 42.059 0.119 0.000 1.366 51 L HN -0.108 nan 8.230 nan 0.000 0.423 52 F N 2.807 122.772 119.950 0.025 0.000 2.538 52 F HA 0.176 4.802 4.527 0.165 0.000 0.371 52 F C -1.515 174.191 175.800 -0.156 0.000 1.087 52 F CA -1.298 56.665 58.000 -0.061 0.000 1.250 52 F CB 0.758 39.716 39.000 -0.069 0.000 1.110 52 F HN 0.282 nan 8.300 nan 0.000 0.570 53 P HA -0.244 nan 4.420 nan 0.000 0.219 53 P C 1.582 178.501 177.300 -0.635 0.000 1.161 53 P CA 2.567 65.202 63.100 -0.776 0.000 0.909 53 P CB -0.100 30.947 31.700 -1.089 0.000 0.793 54 T N -0.675 113.375 114.554 -0.840 0.000 2.929 54 T HA -0.109 4.340 4.350 0.164 0.000 0.271 54 T C 1.449 176.073 174.700 -0.127 0.000 1.085 54 T CA 0.938 62.766 62.100 -0.454 0.000 1.125 54 T CB -0.386 68.298 68.868 -0.307 0.000 0.874 54 T HN 0.079 nan 8.240 nan 0.000 0.494 55 R N 1.495 122.000 120.500 0.008 0.000 2.313 55 R HA 0.267 4.706 4.340 0.164 0.000 0.199 55 R C 1.219 177.556 176.300 0.060 0.000 0.958 55 R CA -0.027 56.123 56.100 0.084 0.000 1.047 55 R CB -0.577 29.813 30.300 0.150 0.000 0.955 55 R HN 0.264 nan 8.270 nan 0.000 0.481 56 S N 0.706 116.406 115.700 0.000 0.000 2.612 56 S HA -0.052 4.516 4.470 0.164 0.000 0.253 56 S C 1.195 175.850 174.600 0.092 0.000 1.346 56 S CA -0.202 58.020 58.200 0.037 0.000 0.976 56 S CB 0.470 63.665 63.200 -0.009 0.000 0.949 56 S HN 0.373 nan 8.310 nan 0.000 0.584 57 H N 1.219 120.295 119.070 0.009 0.000 2.403 57 H HA -0.023 4.631 4.556 0.164 0.000 0.298 57 H C 2.371 177.716 175.328 0.028 0.000 1.059 57 H CA 2.056 58.116 56.048 0.019 0.000 1.363 57 H CB -0.709 29.055 29.762 0.004 0.000 1.410 57 H HN 0.722 nan 8.280 nan 0.000 0.528 58 T N -1.754 112.808 114.554 0.013 0.000 2.896 58 T HA -0.163 4.286 4.350 0.164 0.000 0.270 58 T C 2.101 176.776 174.700 -0.040 0.000 1.104 58 T CA 1.238 63.323 62.100 -0.025 0.000 1.115 58 T CB -1.121 67.763 68.868 0.027 0.000 0.843 58 T HN 0.144 nan 8.240 nan 0.000 0.523 59 V N 1.611 121.507 119.914 -0.031 0.000 2.407 59 V HA -0.062 4.157 4.120 0.164 0.000 0.248 59 V C 3.127 179.237 176.094 0.026 0.000 1.055 59 V CA 1.742 64.067 62.300 0.042 0.000 1.049 59 V CB -1.305 30.561 31.823 0.072 0.000 0.662 59 V HN 0.753 nan 8.190 nan 0.000 0.455 60 A N -0.331 122.413 122.820 -0.127 0.000 2.172 60 A HA 0.289 4.708 4.320 0.164 0.000 0.216 60 A C 1.397 178.914 177.584 -0.112 0.000 1.154 60 A CA 0.812 52.754 52.037 -0.159 0.000 0.701 60 A CB -0.537 18.248 19.000 -0.358 0.000 0.789 60 A HN 0.591 nan 8.150 nan 0.000 0.465 61 A N -0.670 122.099 122.820 -0.085 0.000 2.511 61 A HA 0.398 4.817 4.320 0.164 0.000 0.242 61 A C 0.795 178.396 177.584 0.029 0.000 1.069 61 A CA 0.267 52.294 52.037 -0.016 0.000 0.763 61 A CB 0.247 19.249 19.000 0.003 0.000 1.001 61 A HN 0.595 nan 8.150 nan 0.000 0.498 62 Q N 1.978 121.809 119.800 0.052 0.000 2.631 62 Q HA 0.106 4.544 4.340 0.164 0.000 0.220 62 Q C 2.131 178.194 176.000 0.106 0.000 0.819 62 Q CA 0.557 56.402 55.803 0.069 0.000 0.914 62 Q CB 0.080 28.853 28.738 0.059 0.000 1.248 62 Q HN 0.878 nan 8.270 nan 0.000 0.629 63 G N 0.686 109.581 108.800 0.159 0.000 2.511 63 G HA2 0.154 4.213 3.960 0.164 0.000 0.216 63 G HA3 0.154 4.213 3.960 0.164 0.000 0.216 63 G C 0.596 175.505 174.900 0.016 0.000 1.218 63 G CA 1.102 46.344 45.100 0.236 0.000 0.788 63 G HN 0.499 nan 8.290 nan 0.000 0.560 64 G N -1.479 107.233 108.800 -0.146 0.000 2.336 64 G HA2 0.386 4.445 3.960 0.164 0.000 0.286 64 G HA3 0.386 4.445 3.960 0.164 0.000 0.286 64 G C -1.861 172.966 174.900 -0.121 0.000 1.269 64 G CA -0.190 44.841 45.100 -0.115 0.000 0.873 64 G HN 0.819 nan 8.290 nan 0.000 0.494 65 I N 0.824 121.363 120.570 -0.053 0.000 2.529 65 I HA 0.395 4.664 4.170 0.164 0.000 0.284 65 I C -1.119 174.973 176.117 -0.042 0.000 1.088 65 I CA -0.967 60.327 61.300 -0.011 0.000 1.062 65 I CB 1.521 39.581 38.000 0.100 0.000 1.218 65 I HN 0.349 nan 8.210 nan 0.000 0.442 66 N N 6.755 125.420 118.700 -0.058 0.000 2.452 66 N HA 0.484 5.322 4.740 0.164 0.000 0.266 66 N C -0.617 174.919 175.510 0.043 0.000 1.175 66 N CA 0.099 53.100 53.050 -0.082 0.000 0.945 66 N CB 1.565 39.957 38.487 -0.157 0.000 1.063 66 N HN 0.662 nan 8.380 nan 0.000 0.472 67 A N 1.025 123.829 122.820 -0.026 0.000 2.488 67 A HA 0.658 5.076 4.320 0.164 0.000 0.298 67 A C -0.240 177.350 177.584 0.010 0.000 1.044 67 A CA -0.808 51.251 52.037 0.037 0.000 0.693 67 A CB 1.123 20.106 19.000 -0.028 0.000 1.272 67 A HN 0.545 nan 8.150 nan 0.000 0.402 68 A N 2.421 125.299 122.820 0.097 0.000 3.074 68 A HA 0.455 4.873 4.320 0.164 0.000 0.251 68 A C 0.860 178.458 177.584 0.023 0.000 1.695 68 A CA -0.131 51.950 52.037 0.073 0.000 1.343 68 A CB -1.112 17.983 19.000 0.159 0.000 1.078 68 A HN 0.845 nan 8.150 nan 0.000 0.644 69 L N 0.163 121.372 121.223 -0.022 0.000 2.217 69 L HA 0.048 4.486 4.340 0.164 0.000 0.211 69 L C 1.892 178.742 176.870 -0.033 0.000 1.107 69 L CA 1.005 55.819 54.840 -0.043 0.000 0.783 69 L CB -0.259 41.748 42.059 -0.085 0.000 0.919 69 L HN 0.715 nan 8.230 nan 0.000 0.442 70 G N 0.231 109.017 108.800 -0.023 0.000 2.246 70 G HA2 -0.278 3.781 3.960 0.164 0.000 0.273 70 G HA3 -0.278 3.781 3.960 0.164 0.000 0.273 70 G C 0.485 175.376 174.900 -0.015 0.000 1.055 70 G CA 0.445 45.540 45.100 -0.008 0.000 0.851 70 G HN 0.356 nan 8.290 nan 0.000 0.500 71 N N -0.454 118.227 118.700 -0.031 0.000 2.463 71 N HA 0.097 4.936 4.740 0.164 0.000 0.181 71 N C 2.186 177.682 175.510 -0.023 0.000 1.078 71 N CA 1.105 54.138 53.050 -0.028 0.000 0.902 71 N CB -0.042 38.421 38.487 -0.039 0.000 0.970 71 N HN 0.544 nan 8.380 nan 0.000 0.451 72 M N -0.328 119.254 119.600 -0.030 0.000 2.730 72 M HA 0.157 4.735 4.480 0.164 0.000 0.258 72 M C 0.473 176.757 176.300 -0.028 0.000 1.279 72 M CA 0.682 55.953 55.300 -0.048 0.000 1.183 72 M CB 0.269 32.805 32.600 -0.106 0.000 1.291 72 M HN 0.046 nan 8.290 nan 0.000 0.518 73 E N 0.833 121.041 120.200 0.013 0.000 2.456 73 E HA 0.254 4.703 4.350 0.164 0.000 0.278 73 E C -1.228 175.413 176.600 0.068 0.000 1.034 73 E CA -0.576 55.851 56.400 0.045 0.000 0.846 73 E CB 1.466 31.209 29.700 0.071 0.000 1.460 73 E HN -0.004 nan 8.360 nan 0.000 0.463 74 E N 1.137 121.390 120.200 0.088 0.000 2.558 74 E HA 0.101 4.549 4.350 0.164 0.000 0.255 74 E C -1.035 175.661 176.600 0.161 0.000 0.968 74 E CA 0.657 57.112 56.400 0.092 0.000 0.939 74 E CB 0.350 30.120 29.700 0.116 0.000 0.921 74 E HN 0.422 nan 8.360 nan 0.000 0.477 75 D N 2.884 123.288 120.400 0.006 0.000 2.552 75 D HA 0.444 5.183 4.640 0.164 0.000 0.239 75 D C -1.558 174.475 176.300 -0.445 0.000 1.139 75 D CA -0.679 53.296 54.000 -0.041 0.000 0.914 75 D CB 1.168 41.992 40.800 0.040 0.000 1.461 75 D HN 0.431 nan 8.370 nan 0.000 0.462 76 N N 1.329 119.636 118.700 -0.655 0.000 2.369 76 N HA 0.075 4.914 4.740 0.164 0.000 0.287 76 N C 0.908 176.158 175.510 -0.433 0.000 1.067 76 N CA -0.657 51.912 53.050 -0.802 0.000 0.888 76 N CB 1.002 38.542 38.487 -1.578 0.000 1.616 76 N HN 0.631 nan 8.380 nan 0.000 0.482 77 W N 4.085 125.253 121.300 -0.220 0.000 2.387 77 W HA -0.065 4.714 4.660 0.199 0.000 0.272 77 W C 0.607 177.105 176.519 -0.035 0.000 1.224 77 W CA 0.244 57.552 57.345 -0.062 0.000 1.210 77 W CB -0.386 29.030 29.460 -0.073 0.000 1.125 77 W HN 0.453 nan 8.180 nan 0.000 0.572 78 R N -0.504 119.506 120.500 -0.818 0.000 2.148 78 R HA -0.112 4.326 4.340 0.164 0.000 0.227 78 R C 2.060 178.225 176.300 -0.225 0.000 1.103 78 R CA 1.840 57.526 56.100 -0.690 0.000 0.983 78 R CB -0.591 29.149 30.300 -0.933 0.000 0.874 78 R HN 0.108 nan 8.270 nan 0.000 0.451 79 W N -0.018 121.036 121.300 -0.410 0.000 2.418 79 W HA -0.036 4.672 4.660 0.080 0.000 0.292 79 W C 2.025 178.542 176.519 -0.003 0.000 1.213 79 W CA 0.598 57.707 57.345 -0.393 0.000 1.283 79 W CB -1.246 28.006 29.460 -0.347 0.000 1.119 79 W HN 0.310 nan 8.180 nan 0.000 0.542 80 H N -1.109 118.083 119.070 0.203 0.000 2.290 80 H HA -0.277 4.375 4.556 0.160 0.000 0.298 80 H C 2.308 177.757 175.328 0.203 0.000 1.087 80 H CA 1.967 58.127 56.048 0.188 0.000 1.291 80 H CB -0.583 29.293 29.762 0.189 0.000 1.369 80 H HN -0.016 nan 8.280 nan 0.000 0.492 81 F N 0.673 120.745 119.950 0.204 0.000 2.043 81 F HA -0.399 4.220 4.527 0.155 0.000 0.297 81 F C 2.419 178.301 175.800 0.136 0.000 1.118 81 F CA 2.220 60.295 58.000 0.126 0.000 1.202 81 F CB -1.079 38.001 39.000 0.133 0.000 0.965 81 F HN 0.279 nan 8.300 nan 0.000 0.482 82 Y N 1.580 122.003 120.300 0.204 0.000 2.081 82 Y HA -0.328 4.346 4.550 0.207 0.000 0.280 82 Y C 2.385 178.252 175.900 -0.055 0.000 1.163 82 Y CA 2.304 60.468 58.100 0.105 0.000 1.135 82 Y CB -0.900 37.706 38.460 0.243 0.000 0.970 82 Y HN 0.185 nan 8.280 nan 0.000 0.498 83 D N -0.838 119.617 120.400 0.093 0.000 2.123 83 D HA -0.168 4.570 4.640 0.164 0.000 0.196 83 D C 2.095 178.322 176.300 -0.122 0.000 0.992 83 D CA 2.095 56.108 54.000 0.021 0.000 0.833 83 D CB -0.478 40.416 40.800 0.156 0.000 0.954 83 D HN 0.438 nan 8.370 nan 0.000 0.455 84 T N 0.561 115.048 114.554 -0.112 0.000 2.777 84 T HA -0.101 4.348 4.350 0.164 0.000 0.266 84 T C 2.111 176.607 174.700 -0.341 0.000 1.040 84 T CA 0.808 62.820 62.100 -0.146 0.000 1.141 84 T CB -0.384 68.433 68.868 -0.085 0.000 0.868 84 T HN 0.019 nan 8.240 nan 0.000 0.444 85 V N 1.337 120.906 119.914 -0.575 0.000 2.427 85 V HA -0.061 4.157 4.120 0.164 0.000 0.248 85 V C 2.439 177.922 176.094 -1.018 0.000 1.051 85 V CA 1.755 63.614 62.300 -0.734 0.000 1.048 85 V CB -0.458 30.882 31.823 -0.805 0.000 0.666 85 V HN 0.364 nan 8.190 nan 0.000 0.456 86 K N -0.198 119.603 120.400 -0.999 0.000 2.097 86 K HA -0.118 4.301 4.320 0.164 0.000 0.206 86 K C 2.035 178.297 176.600 -0.563 0.000 1.049 86 K CA 1.618 57.284 56.287 -1.036 0.000 0.933 86 K CB -0.676 31.366 32.500 -0.763 0.000 0.717 86 K HN 0.603 nan 8.250 nan 0.000 0.442 87 G N 0.412 109.024 108.800 -0.315 0.000 2.408 87 G HA2 -0.236 3.823 3.960 0.164 0.000 0.217 87 G HA3 -0.236 3.823 3.960 0.164 0.000 0.217 87 G C 1.369 176.175 174.900 -0.157 0.000 1.150 87 G CA 1.022 46.048 45.100 -0.124 0.000 0.776 87 G HN 0.481 nan 8.290 nan 0.000 0.542 88 S N 0.159 115.702 115.700 -0.261 0.000 2.603 88 S HA -0.003 4.566 4.470 0.164 0.000 0.229 88 S C 1.043 175.527 174.600 -0.192 0.000 0.972 88 S CA 0.985 59.064 58.200 -0.201 0.000 0.935 88 S CB -0.157 62.915 63.200 -0.214 0.000 0.769 88 S HN 0.315 nan 8.310 nan 0.000 0.536 89 D N 0.830 121.097 120.400 -0.221 0.000 2.708 89 D HA -0.213 4.526 4.640 0.164 0.000 0.236 89 D C -0.355 176.059 176.300 0.190 0.000 1.146 89 D CA 1.044 55.056 54.000 0.021 0.000 0.662 89 D CB -1.996 38.874 40.800 0.117 0.000 1.059 89 D HN 0.718 nan 8.370 nan 0.000 0.428 90 W N -2.407 118.846 121.300 -0.077 0.000 4.233 90 W HA -0.323 4.431 4.660 0.157 0.000 0.328 90 W C 1.219 177.695 176.519 -0.073 0.000 1.212 90 W CA 0.584 57.878 57.345 -0.085 0.000 0.752 90 W CB -2.002 27.390 29.460 -0.112 0.000 2.277 90 W HN 0.325 nan 8.180 nan 0.000 1.465 91 L N -0.149 121.074 121.223 -0.000 0.000 2.664 91 L HA 0.392 4.831 4.340 0.164 0.000 0.233 91 L C 1.674 178.525 176.870 -0.032 0.000 1.113 91 L CA 1.248 56.039 54.840 -0.082 0.000 0.896 91 L CB 0.066 42.005 42.059 -0.200 0.000 1.163 91 L HN -0.040 nan 8.230 nan 0.000 0.497 92 G N -0.251 108.523 108.800 -0.043 0.000 2.403 92 G HA2 0.172 4.231 3.960 0.164 0.000 0.259 92 G HA3 0.172 4.231 3.960 0.164 0.000 0.259 92 G C -0.845 174.088 174.900 0.055 0.000 1.244 92 G CA -0.475 44.620 45.100 -0.008 0.000 0.849 92 G HN 0.084 nan 8.290 nan 0.000 0.532 93 D N 2.271 122.742 120.400 0.119 0.000 2.344 93 D HA 0.064 4.803 4.640 0.164 0.000 0.253 93 D C 1.449 177.836 176.300 0.145 0.000 1.255 93 D CA 0.158 54.253 54.000 0.158 0.000 0.894 93 D CB 1.499 42.397 40.800 0.164 0.000 1.067 93 D HN 0.503 nan 8.370 nan 0.000 0.492 94 Q N 1.279 121.183 119.800 0.174 0.000 2.291 94 Q HA -0.150 4.288 4.340 0.164 0.000 0.206 94 Q C 1.346 177.562 176.000 0.361 0.000 0.976 94 Q CA 0.910 56.867 55.803 0.257 0.000 0.875 94 Q CB 0.209 29.150 28.738 0.338 0.000 0.927 94 Q HN 0.534 nan 8.270 nan 0.000 0.450 95 D N 0.271 120.815 120.400 0.239 0.000 2.178 95 D HA -0.128 4.610 4.640 0.164 0.000 0.202 95 D C 1.568 177.977 176.300 0.180 0.000 0.974 95 D CA 1.300 55.387 54.000 0.145 0.000 0.841 95 D CB -0.085 40.733 40.800 0.031 0.000 0.953 95 D HN 0.181 nan 8.370 nan 0.000 0.478 96 A N 0.586 123.561 122.820 0.259 0.000 1.975 96 A HA 0.140 4.559 4.320 0.164 0.000 0.215 96 A C 2.467 180.289 177.584 0.395 0.000 1.170 96 A CA 0.347 52.608 52.037 0.374 0.000 0.656 96 A CB -0.486 18.678 19.000 0.274 0.000 0.821 96 A HN 0.243 nan 8.150 nan 0.000 0.449 97 I N -1.346 119.405 120.570 0.302 0.000 2.439 97 I HA -0.188 4.081 4.170 0.164 0.000 0.251 97 I C 2.381 178.803 176.117 0.508 0.000 1.139 97 I CA 1.454 62.904 61.300 0.251 0.000 1.438 97 I CB -0.541 37.451 38.000 -0.014 0.000 1.085 97 I HN 0.588 nan 8.210 nan 0.000 0.427 98 H N 0.485 119.887 119.070 0.553 0.000 2.270 98 H HA -0.304 4.355 4.556 0.172 0.000 0.299 98 H C 2.450 177.867 175.328 0.149 0.000 1.077 98 H CA 2.074 58.364 56.048 0.404 0.000 1.294 98 H CB -0.214 29.664 29.762 0.193 0.000 1.371 98 H HN 0.287 nan 8.280 nan 0.000 0.491 99 Y N 0.556 120.965 120.300 0.180 0.000 2.151 99 Y HA -0.336 4.313 4.550 0.165 0.000 0.284 99 Y C 2.802 178.643 175.900 -0.098 0.000 1.166 99 Y CA 2.115 60.200 58.100 -0.024 0.000 1.163 99 Y CB -0.212 38.260 38.460 0.020 0.000 0.974 99 Y HN 0.309 nan 8.280 nan 0.000 0.511 100 M N -0.555 119.051 119.600 0.011 0.000 2.156 100 M HA -0.156 4.423 4.480 0.164 0.000 0.264 100 M C 2.192 178.359 176.300 -0.221 0.000 1.067 100 M CA 2.197 57.401 55.300 -0.160 0.000 1.131 100 M CB -0.275 32.348 32.600 0.039 0.000 1.368 100 M HN 0.498 nan 8.290 nan 0.000 0.416 101 T N -2.495 111.973 114.554 -0.144 0.000 2.896 101 T HA -0.125 4.324 4.350 0.164 0.000 0.263 101 T C 1.625 176.164 174.700 -0.268 0.000 1.050 101 T CA 1.293 63.289 62.100 -0.173 0.000 1.140 101 T CB -0.525 68.334 68.868 -0.016 0.000 0.877 101 T HN 0.535 nan 8.240 nan 0.000 0.457 102 E N 0.718 120.552 120.200 -0.610 0.000 2.097 102 E HA -0.290 4.159 4.350 0.164 0.000 0.196 102 E C 2.330 178.449 176.600 -0.801 0.000 1.000 102 E CA 1.509 57.116 56.400 -1.321 0.000 0.804 102 E CB -0.147 28.909 29.700 -1.074 0.000 0.740 102 E HN 0.532 nan 8.360 nan 0.000 0.454 103 Q N 0.010 119.446 119.800 -0.606 0.000 2.389 103 Q HA 0.077 4.516 4.340 0.164 0.000 0.204 103 Q C 1.607 177.411 176.000 -0.327 0.000 0.944 103 Q CA 1.097 56.595 55.803 -0.507 0.000 0.908 103 Q CB -0.128 28.210 28.738 -0.667 0.000 1.002 103 Q HN 0.345 nan 8.270 nan 0.000 0.493 104 A N 1.367 124.036 122.820 -0.252 0.000 1.859 104 A HA -0.144 4.274 4.320 0.164 0.000 0.217 104 A C -0.397 177.126 177.584 -0.100 0.000 1.198 104 A CA 1.698 53.664 52.037 -0.118 0.000 0.629 104 A CB -1.786 17.218 19.000 0.006 0.000 0.830 104 A HN 0.407 nan 8.150 nan 0.000 0.446 105 P HA -0.126 nan 4.420 nan 0.000 0.218 105 P C 1.632 178.865 177.300 -0.112 0.000 1.148 105 P CA 1.907 64.955 63.100 -0.087 0.000 0.822 105 P CB -0.110 31.552 31.700 -0.064 0.000 0.784 106 A N -0.956 121.779 122.820 -0.143 0.000 1.873 106 A HA -0.132 4.287 4.320 0.164 0.000 0.215 106 A C 2.414 179.919 177.584 -0.132 0.000 1.186 106 A CA 1.960 53.914 52.037 -0.138 0.000 0.616 106 A CB -1.458 17.445 19.000 -0.162 0.000 0.823 106 A HN 0.089 nan 8.150 nan 0.000 0.442 107 S N -0.674 114.943 115.700 -0.138 0.000 2.399 107 S HA -0.090 4.478 4.470 0.164 0.000 0.231 107 S C 1.833 176.386 174.600 -0.078 0.000 1.022 107 S CA 1.318 59.451 58.200 -0.112 0.000 0.983 107 S CB -0.247 62.887 63.200 -0.111 0.000 0.803 107 S HN 0.317 nan 8.310 nan 0.000 0.480 108 V N 0.723 120.594 119.914 -0.072 0.000 2.407 108 V HA -0.052 4.167 4.120 0.164 0.000 0.245 108 V C 2.229 178.275 176.094 -0.080 0.000 1.041 108 V CA 1.056 63.325 62.300 -0.051 0.000 1.040 108 V CB -0.455 31.306 31.823 -0.104 0.000 0.671 108 V HN 0.307 nan 8.190 nan 0.000 0.455 109 V N 0.303 120.148 119.914 -0.114 0.000 2.392 109 V HA -0.312 3.906 4.120 0.164 0.000 0.249 109 V C 2.503 178.524 176.094 -0.121 0.000 1.059 109 V CA 2.440 64.677 62.300 -0.106 0.000 1.051 109 V CB -0.500 31.264 31.823 -0.097 0.000 0.658 109 V HN 0.714 nan 8.190 nan 0.000 0.455 110 E N -0.116 119.971 120.200 -0.187 0.000 2.085 110 E HA -0.235 4.213 4.350 0.164 0.000 0.194 110 E C 2.235 178.466 176.600 -0.614 0.000 0.994 110 E CA 1.489 57.654 56.400 -0.393 0.000 0.801 110 E CB -0.135 29.342 29.700 -0.372 0.000 0.743 110 E HN 0.586 nan 8.360 nan 0.000 0.453 111 L N 0.909 121.976 121.223 -0.260 0.000 2.093 111 L HA -0.142 4.296 4.340 0.164 0.000 0.208 111 L C 2.853 179.817 176.870 0.158 0.000 1.085 111 L CA 1.082 55.919 54.840 -0.004 0.000 0.755 111 L CB -0.359 41.816 42.059 0.192 0.000 0.904 111 L HN 0.214 nan 8.230 nan 0.000 0.435 112 E N 0.546 120.863 120.200 0.196 0.000 2.107 112 E HA -0.184 4.264 4.350 0.164 0.000 0.191 112 E C 1.696 178.382 176.600 0.144 0.000 0.982 112 E CA 1.088 57.646 56.400 0.263 0.000 0.809 112 E CB 0.022 29.840 29.700 0.197 0.000 0.756 112 E HN 0.449 nan 8.360 nan 0.000 0.459 113 N N -0.144 118.589 118.700 0.055 0.000 2.331 113 N HA -0.101 4.738 4.740 0.164 0.000 0.180 113 N C 1.632 177.259 175.510 0.194 0.000 1.019 113 N CA 0.700 53.794 53.050 0.074 0.000 0.881 113 N CB -0.488 38.010 38.487 0.018 0.000 0.972 113 N HN 0.386 nan 8.380 nan 0.000 0.435 114 Y N -0.484 119.858 120.300 0.070 0.000 2.293 114 Y HA -0.049 4.601 4.550 0.166 0.000 0.291 114 Y C 1.513 177.429 175.900 0.026 0.000 1.137 114 Y CA 0.435 58.559 58.100 0.040 0.000 1.202 114 Y CB 0.229 38.723 38.460 0.058 0.000 0.990 114 Y HN 0.219 nan 8.280 nan 0.000 0.537 115 G N 0.181 109.107 108.800 0.209 0.000 2.174 115 G HA2 -0.211 3.847 3.960 0.164 0.000 0.140 115 G HA3 -0.211 3.847 3.960 0.164 0.000 0.140 115 G C -0.098 174.856 174.900 0.091 0.000 1.031 115 G CA -0.433 44.741 45.100 0.122 0.000 0.728 115 G HN 0.156 nan 8.290 nan 0.000 0.496 116 M N 2.554 122.214 119.600 0.100 0.000 2.268 116 M HA 0.344 4.922 4.480 0.164 0.000 0.349 116 M C -1.618 174.645 176.300 -0.062 0.000 1.485 116 M CA -1.299 53.972 55.300 -0.049 0.000 1.094 116 M CB 0.669 33.157 32.600 -0.187 0.000 1.843 116 M HN -0.013 nan 8.290 nan 0.000 0.460 117 P HA 0.092 nan 4.420 nan 0.000 0.230 117 P C -1.012 176.271 177.300 -0.028 0.000 1.791 117 P CA 0.003 63.093 63.100 -0.018 0.000 1.020 117 P CB -0.804 30.889 31.700 -0.013 0.000 1.977 118 F N 0.630 120.618 119.950 0.063 0.000 2.602 118 F HA -0.001 4.627 4.527 0.167 0.000 0.367 118 F C 1.658 177.501 175.800 0.072 0.000 1.126 118 F CA 0.820 58.863 58.000 0.072 0.000 1.321 118 F CB 0.162 39.203 39.000 0.069 0.000 1.094 118 F HN 0.079 nan 8.300 nan 0.000 0.594 119 S N 3.630 119.511 115.700 0.301 0.000 2.573 119 S HA 0.334 4.903 4.470 0.164 0.000 0.277 119 S C 0.167 174.896 174.600 0.214 0.000 1.346 119 S CA -0.670 57.642 58.200 0.186 0.000 1.034 119 S CB 0.448 63.723 63.200 0.126 0.000 0.879 119 S HN 0.331 nan 8.310 nan 0.000 0.528 120 R N 1.019 121.585 120.500 0.110 0.000 2.803 120 R HA 0.533 4.971 4.340 0.164 0.000 0.276 120 R C 0.239 176.599 176.300 0.099 0.000 0.978 120 R CA -0.663 55.505 56.100 0.115 0.000 0.939 120 R CB 1.210 31.555 30.300 0.075 0.000 1.179 120 R HN 0.813 nan 8.270 nan 0.000 0.472 121 T N -2.661 111.969 114.554 0.127 0.000 2.897 121 T HA 0.184 4.633 4.350 0.164 0.000 0.278 121 T C 1.110 175.847 174.700 0.062 0.000 0.981 121 T CA -0.614 61.560 62.100 0.124 0.000 0.973 121 T CB 1.176 70.125 68.868 0.135 0.000 1.092 121 T HN 0.481 nan 8.240 nan 0.000 0.543 122 E N 0.046 120.276 120.200 0.051 0.000 2.209 122 E HA -0.124 4.325 4.350 0.164 0.000 0.196 122 E C 1.239 177.854 176.600 0.025 0.000 0.993 122 E CA 1.364 57.781 56.400 0.029 0.000 0.819 122 E CB -0.252 29.463 29.700 0.024 0.000 0.745 122 E HN 0.629 nan 8.360 nan 0.000 0.477 123 D N -1.868 118.550 120.400 0.030 0.000 2.305 123 D HA 0.108 4.847 4.640 0.164 0.000 0.206 123 D C 1.127 177.442 176.300 0.024 0.000 0.974 123 D CA 1.060 55.074 54.000 0.022 0.000 0.871 123 D CB 0.515 41.327 40.800 0.019 0.000 0.947 123 D HN 0.291 nan 8.370 nan 0.000 0.516 124 G N 0.652 109.472 108.800 0.033 0.000 2.148 124 G HA2 -0.239 3.820 3.960 0.164 0.000 0.203 124 G HA3 -0.239 3.820 3.960 0.164 0.000 0.203 124 G C 0.304 175.227 174.900 0.038 0.000 0.993 124 G CA -0.210 44.911 45.100 0.036 0.000 0.661 124 G HN 0.278 nan 8.290 nan 0.000 0.518 125 K N -0.375 120.047 120.400 0.036 0.000 2.148 125 K HA 0.657 5.076 4.320 0.164 0.000 0.239 125 K C 0.785 177.406 176.600 0.035 0.000 1.018 125 K CA -0.944 55.354 56.287 0.019 0.000 0.923 125 K CB 1.203 33.703 32.500 0.001 0.000 1.117 125 K HN 0.157 nan 8.250 nan 0.000 0.477 126 I N 2.156 122.713 120.570 -0.021 0.000 2.668 126 I HA -0.125 4.144 4.170 0.164 0.000 0.285 126 I C -0.054 176.078 176.117 0.025 0.000 1.168 126 I CA 0.147 61.419 61.300 -0.046 0.000 1.424 126 I CB -0.016 37.794 38.000 -0.315 0.000 1.377 126 I HN 0.429 nan 8.210 nan 0.000 0.560 127 Y N 7.700 128.005 120.300 0.008 0.000 2.402 127 Y HA 0.163 4.814 4.550 0.168 0.000 0.333 127 Y C -0.069 175.849 175.900 0.031 0.000 1.076 127 Y CA -0.142 57.976 58.100 0.030 0.000 1.299 127 Y CB 0.330 38.828 38.460 0.063 0.000 1.197 127 Y HN 0.494 nan 8.280 nan 0.000 0.517 128 Q N 5.090 124.535 119.800 -0.592 0.000 2.306 128 Q HA 0.516 4.955 4.340 0.164 0.000 0.265 128 Q C -0.962 174.652 176.000 -0.643 0.000 1.022 128 Q CA -1.313 54.221 55.803 -0.450 0.000 0.853 128 Q CB 2.160 30.764 28.738 -0.224 0.000 1.327 128 Q HN 0.523 nan 8.270 nan 0.000 0.449 129 R N 0.386 120.726 120.500 -0.266 0.000 2.803 129 R HA 0.640 5.078 4.340 0.164 0.000 0.276 129 R C -1.450 174.914 176.300 0.107 0.000 0.978 129 R CA -0.663 55.407 56.100 -0.050 0.000 0.939 129 R CB 1.646 32.028 30.300 0.137 0.000 1.179 129 R HN 0.761 nan 8.270 nan 0.000 0.472 130 A N 3.121 126.045 122.820 0.174 0.000 2.450 130 A HA 0.501 4.920 4.320 0.164 0.000 0.255 130 A C -0.946 176.727 177.584 0.148 0.000 1.096 130 A CA 0.289 52.338 52.037 0.021 0.000 0.778 130 A CB -0.256 18.710 19.000 -0.057 0.000 1.031 130 A HN 0.561 nan 8.150 nan 0.000 0.494 131 F N 0.463 120.347 119.950 -0.111 0.000 2.643 131 F HA 0.570 5.193 4.527 0.161 0.000 0.314 131 F C 0.932 176.669 175.800 -0.104 0.000 1.096 131 F CA -0.299 57.653 58.000 -0.080 0.000 0.953 131 F CB 1.799 40.761 39.000 -0.065 0.000 1.345 131 F HN 0.747 nan 8.300 nan 0.000 0.468 132 G N 0.811 109.528 108.800 -0.139 0.000 2.299 132 G HA2 0.390 4.449 3.960 0.164 0.000 0.256 132 G HA3 0.390 4.449 3.960 0.164 0.000 0.256 132 G C 0.723 175.556 174.900 -0.112 0.000 1.259 132 G CA 0.470 45.470 45.100 -0.167 0.000 0.943 132 G HN 1.585 nan 8.290 nan 0.000 0.479 133 G N 1.428 110.133 108.800 -0.158 0.000 2.137 133 G HA2 -0.224 3.835 3.960 0.164 0.000 0.237 133 G HA3 -0.224 3.835 3.960 0.164 0.000 0.237 133 G C 0.170 175.123 174.900 0.088 0.000 1.002 133 G CA 0.366 45.371 45.100 -0.158 0.000 0.702 133 G HN 0.866 nan 8.290 nan 0.000 0.515 134 Q N 0.179 120.011 119.800 0.054 0.000 2.333 134 Q HA 0.666 5.105 4.340 0.164 0.000 0.267 134 Q C -0.059 175.954 176.000 0.021 0.000 1.012 134 Q CA -0.025 55.806 55.803 0.046 0.000 0.824 134 Q CB 2.071 30.805 28.738 -0.008 0.000 1.290 134 Q HN 0.650 nan 8.270 nan 0.000 0.449 135 S N 1.672 117.392 115.700 0.033 0.000 2.595 135 S HA 0.701 5.270 4.470 0.164 0.000 0.281 135 S C -0.772 173.752 174.600 -0.127 0.000 1.117 135 S CA -0.896 57.283 58.200 -0.034 0.000 0.873 135 S CB 1.016 64.213 63.200 -0.005 0.000 1.108 135 S HN 0.467 nan 8.310 nan 0.000 0.477 136 L N 1.305 122.367 121.223 -0.268 0.000 2.399 136 L HA 0.563 5.002 4.340 0.164 0.000 0.265 136 L C 0.201 176.441 176.870 -1.050 0.000 1.089 136 L CA -1.044 53.401 54.840 -0.658 0.000 0.802 136 L CB 0.426 42.195 42.059 -0.484 0.000 1.180 136 L HN 0.928 nan 8.230 nan 0.000 0.454 137 K N 2.143 121.203 120.400 -2.234 0.000 3.148 137 K HA -0.241 4.177 4.320 0.164 0.000 0.267 137 K C -0.652 175.611 176.600 -0.562 0.000 0.996 137 K CA 0.358 55.839 56.287 -1.344 0.000 0.737 137 K CB -1.550 30.569 32.500 -0.634 0.000 1.308 137 K HN 0.523 nan 8.250 nan 0.000 0.470 138 F N -1.296 118.193 119.950 -0.768 0.000 3.074 138 F HA -0.277 4.262 4.527 0.021 0.000 0.287 138 F C 1.348 176.679 175.800 -0.781 0.000 0.932 138 F CA 1.566 59.152 58.000 -0.690 0.000 0.995 138 F CB -1.940 36.704 39.000 -0.594 0.000 0.966 138 F HN 0.619 nan 8.300 nan 0.000 0.721 139 G N -1.190 107.443 108.800 -0.279 0.000 2.175 139 G HA2 -0.323 3.736 3.960 0.164 0.000 0.244 139 G HA3 -0.323 3.736 3.960 0.164 0.000 0.244 139 G C 0.879 175.719 174.900 -0.099 0.000 0.982 139 G CA 0.326 45.384 45.100 -0.070 0.000 0.641 139 G HN 0.343 nan 8.290 nan 0.000 0.527 140 K N 0.114 120.416 120.400 -0.163 0.000 2.447 140 K HA 0.340 4.759 4.320 0.164 0.000 0.205 140 K C 1.819 178.333 176.600 -0.144 0.000 1.059 140 K CA 0.691 56.904 56.287 -0.124 0.000 1.065 140 K CB 0.755 33.194 32.500 -0.102 0.000 0.885 140 K HN 0.384 nan 8.250 nan 0.000 0.545 141 G N 0.014 108.684 108.800 -0.215 0.000 3.159 141 G HA2 0.350 4.409 3.960 0.164 0.000 0.232 141 G HA3 0.350 4.409 3.960 0.164 0.000 0.232 141 G C 0.513 175.324 174.900 -0.148 0.000 1.116 141 G CA 0.320 45.288 45.100 -0.221 0.000 0.767 141 G HN 0.358 nan 8.290 nan 0.000 0.547 142 G N -0.361 108.371 108.800 -0.113 0.000 2.663 142 G HA2 0.056 4.115 3.960 0.164 0.000 0.686 142 G HA3 0.056 4.115 3.960 0.164 0.000 0.686 142 G C -0.420 174.444 174.900 -0.059 0.000 1.288 142 G CA -0.330 44.735 45.100 -0.059 0.000 0.836 142 G HN 0.582 nan 8.290 nan 0.000 0.584 143 Q N -0.047 119.730 119.800 -0.039 0.000 2.308 143 Q HA 0.512 4.951 4.340 0.164 0.000 0.313 143 Q C 0.623 176.520 176.000 -0.172 0.000 1.075 143 Q CA 1.450 57.193 55.803 -0.099 0.000 0.995 143 Q CB 0.413 29.086 28.738 -0.109 0.000 1.107 143 Q HN 1.839 nan 8.270 nan 0.000 0.380 144 A N 4.527 127.221 122.820 -0.209 0.000 2.282 144 A HA 0.580 4.998 4.320 0.164 0.000 0.319 144 A C -1.228 176.127 177.584 -0.382 0.000 1.121 144 A CA -0.564 51.382 52.037 -0.152 0.000 0.836 144 A CB 0.623 19.604 19.000 -0.031 0.000 1.146 144 A HN 0.924 nan 8.150 nan 0.000 0.494 145 H N 0.338 119.404 119.070 -0.006 0.000 2.716 145 H HA 0.441 5.093 4.556 0.160 0.000 0.260 145 H C 0.324 175.604 175.328 -0.079 0.000 1.280 145 H CA -0.272 55.749 56.048 -0.044 0.000 1.506 145 H CB 0.618 30.344 29.762 -0.061 0.000 1.514 145 H HN 0.661 nan 8.280 nan 0.000 0.502 146 R N 0.305 120.785 120.500 -0.034 0.000 2.592 146 R HA 0.266 4.705 4.340 0.164 0.000 0.439 146 R C -0.665 175.552 176.300 -0.138 0.000 0.995 146 R CA -0.287 55.759 56.100 -0.090 0.000 1.141 146 R CB -0.364 29.869 30.300 -0.112 0.000 1.495 146 R HN 0.350 nan 8.270 nan 0.000 0.579 147 C N 2.909 122.131 119.300 -0.129 0.000 2.192 147 C HA 0.467 5.025 4.460 0.164 0.000 0.337 147 C C 0.708 175.628 174.990 -0.116 0.000 1.103 147 C CA -0.625 58.284 59.018 -0.181 0.000 1.581 147 C CB -1.413 26.176 27.740 -0.251 0.000 2.070 147 C HN 0.698 nan 8.230 nan 0.000 0.485 148 C N 5.119 124.366 119.300 -0.088 0.000 2.653 148 C HA 0.495 5.053 4.460 0.164 0.000 0.421 148 C C 0.848 175.969 174.990 0.218 0.000 1.334 148 C CA -0.432 58.576 59.018 -0.017 0.000 1.885 148 C CB -1.979 25.657 27.740 -0.174 0.000 2.645 148 C HN 0.988 nan 8.230 nan 0.000 0.601 149 C N 1.625 121.155 119.300 0.383 0.000 2.880 149 C HA 0.715 5.274 4.460 0.164 0.000 0.320 149 C C -0.724 174.494 174.990 0.380 0.000 1.176 149 C CA -0.693 58.544 59.018 0.364 0.000 1.390 149 C CB 0.136 28.035 27.740 0.264 0.000 1.846 149 C HN 0.625 nan 8.230 nan 0.000 0.478 150 V N 4.190 124.192 119.914 0.146 0.000 2.218 150 V HA 0.617 4.836 4.120 0.164 0.000 0.261 150 V C 1.277 177.410 176.094 0.064 0.000 1.142 150 V CA 1.257 63.581 62.300 0.041 0.000 0.965 150 V CB -0.559 31.191 31.823 -0.122 0.000 1.190 150 V HN 2.111 nan 8.190 nan 0.000 0.478 151 A N 3.893 126.770 122.820 0.094 0.000 5.308 151 A HA -0.348 4.071 4.320 0.164 0.000 0.321 151 A C 1.415 179.049 177.584 0.083 0.000 1.849 151 A CA 1.732 53.809 52.037 0.067 0.000 0.713 151 A CB -1.438 17.574 19.000 0.019 0.000 1.360 151 A HN 0.703 nan 8.150 nan 0.000 0.384 152 D N 0.157 120.586 120.400 0.048 0.000 2.368 152 D HA 0.253 4.991 4.640 0.164 0.000 0.218 152 D C 1.038 177.359 176.300 0.037 0.000 1.112 152 D CA 0.248 54.280 54.000 0.053 0.000 0.834 152 D CB -0.131 40.688 40.800 0.032 0.000 0.953 152 D HN 0.459 nan 8.370 nan 0.000 0.505 153 R N -0.539 119.979 120.500 0.029 0.000 2.668 153 R HA 0.094 4.533 4.340 0.164 0.000 0.435 153 R C 1.536 177.877 176.300 0.067 0.000 1.059 153 R CA 0.218 56.331 56.100 0.022 0.000 1.073 153 R CB 0.548 30.811 30.300 -0.060 0.000 1.401 153 R HN 0.030 nan 8.270 nan 0.000 0.590 154 T N -2.935 111.653 114.554 0.056 0.000 2.759 154 T HA -0.147 4.302 4.350 0.164 0.000 0.269 154 T C 1.945 176.666 174.700 0.035 0.000 1.042 154 T CA 1.678 63.797 62.100 0.032 0.000 1.140 154 T CB -0.110 68.790 68.868 0.054 0.000 0.864 154 T HN 0.350 nan 8.240 nan 0.000 0.455 155 G N 0.642 109.480 108.800 0.064 0.000 2.408 155 G HA2 -0.167 3.892 3.960 0.164 0.000 0.215 155 G HA3 -0.167 3.892 3.960 0.164 0.000 0.215 155 G C 1.477 176.436 174.900 0.098 0.000 1.156 155 G CA 0.658 45.795 45.100 0.062 0.000 0.793 155 G HN 0.684 nan 8.290 nan 0.000 0.535 156 H N 1.357 120.454 119.070 0.045 0.000 2.289 156 H HA -0.094 4.561 4.556 0.164 0.000 0.296 156 H C 2.504 177.939 175.328 0.178 0.000 1.091 156 H CA 1.953 58.077 56.048 0.126 0.000 1.274 156 H CB -0.430 29.380 29.762 0.081 0.000 1.364 156 H HN 0.272 nan 8.280 nan 0.000 0.490 157 S N 0.949 116.749 115.700 0.167 0.000 2.368 157 S HA -0.124 4.444 4.470 0.164 0.000 0.225 157 S C 2.270 176.868 174.600 -0.005 0.000 1.030 157 S CA 1.008 59.232 58.200 0.039 0.000 0.999 157 S CB -0.442 62.743 63.200 -0.024 0.000 0.844 157 S HN 0.374 nan 8.310 nan 0.000 0.459 158 L N 1.636 122.855 121.223 -0.006 0.000 1.989 158 L HA -0.053 4.386 4.340 0.164 0.000 0.211 158 L C 2.035 178.941 176.870 0.060 0.000 1.071 158 L CA 1.739 56.595 54.840 0.026 0.000 0.749 158 L CB -1.063 41.022 42.059 0.044 0.000 0.890 158 L HN 0.273 nan 8.230 nan 0.000 0.431 159 L N -0.721 120.518 121.223 0.026 0.000 2.046 159 L HA -0.197 4.242 4.340 0.164 0.000 0.208 159 L C 2.656 179.498 176.870 -0.047 0.000 1.077 159 L CA 1.804 56.630 54.840 -0.024 0.000 0.747 159 L CB -0.977 41.017 42.059 -0.108 0.000 0.896 159 L HN 0.451 nan 8.230 nan 0.000 0.432 160 H N -1.527 117.500 119.070 -0.072 0.000 2.428 160 H HA -0.061 4.593 4.556 0.164 0.000 0.296 160 H C 2.077 177.424 175.328 0.030 0.000 1.062 160 H CA 1.861 57.889 56.048 -0.032 0.000 1.350 160 H CB -0.050 29.611 29.762 -0.169 0.000 1.403 160 H HN 0.511 nan 8.280 nan 0.000 0.533 161 T N -0.980 113.650 114.554 0.127 0.000 2.896 161 T HA -0.021 4.428 4.350 0.164 0.000 0.263 161 T C 2.295 177.041 174.700 0.076 0.000 1.050 161 T CA 0.206 62.360 62.100 0.089 0.000 1.140 161 T CB -0.542 68.384 68.868 0.097 0.000 0.877 161 T HN 0.118 nan 8.240 nan 0.000 0.457 162 L N -0.500 120.812 121.223 0.148 0.000 1.971 162 L HA -0.092 4.347 4.340 0.164 0.000 0.215 162 L C 2.649 179.594 176.870 0.125 0.000 1.072 162 L CA 2.328 57.298 54.840 0.217 0.000 0.758 162 L CB -0.708 41.525 42.059 0.291 0.000 0.889 162 L HN 0.283 nan 8.230 nan 0.000 0.433 163 Y N 0.807 121.094 120.300 -0.023 0.000 2.165 163 Y HA -0.224 4.425 4.550 0.164 0.000 0.286 163 Y C 2.286 178.114 175.900 -0.119 0.000 1.155 163 Y CA 1.443 59.481 58.100 -0.103 0.000 1.164 163 Y CB -0.883 37.449 38.460 -0.213 0.000 0.978 163 Y HN 0.138 nan 8.280 nan 0.000 0.513 164 G N 0.386 109.090 108.800 -0.160 0.000 2.529 164 G HA2 -0.333 3.726 3.960 0.164 0.000 0.219 164 G HA3 -0.333 3.726 3.960 0.164 0.000 0.219 164 G C 1.929 176.614 174.900 -0.359 0.000 1.177 164 G CA 1.156 46.112 45.100 -0.239 0.000 0.773 164 G HN 0.351 nan 8.290 nan 0.000 0.573 165 R N 0.478 120.739 120.500 -0.398 0.000 2.090 165 R HA -0.066 4.373 4.340 0.164 0.000 0.228 165 R C 3.136 179.064 176.300 -0.620 0.000 1.110 165 R CA 1.406 57.134 56.100 -0.621 0.000 0.973 165 R CB -0.481 29.229 30.300 -0.982 0.000 0.869 165 R HN 0.549 nan 8.270 nan 0.000 0.440 166 S N 0.647 116.067 115.700 -0.466 0.000 2.440 166 S HA -0.139 4.429 4.470 0.164 0.000 0.240 166 S C 1.777 176.334 174.600 -0.071 0.000 1.014 166 S CA 0.986 59.134 58.200 -0.087 0.000 0.980 166 S CB -0.198 63.109 63.200 0.179 0.000 0.775 166 S HN 0.112 nan 8.310 nan 0.000 0.499 167 L N 1.300 122.333 121.223 -0.316 0.000 2.313 167 L HA 0.263 4.702 4.340 0.164 0.000 0.214 167 L C 2.661 179.387 176.870 -0.241 0.000 1.119 167 L CA 1.122 55.797 54.840 -0.275 0.000 0.809 167 L CB -0.838 41.003 42.059 -0.363 0.000 0.933 167 L HN 0.301 nan 8.230 nan 0.000 0.449 168 R N -1.811 118.447 120.500 -0.403 0.000 2.189 168 R HA -0.083 4.356 4.340 0.164 0.000 0.223 168 R C -0.081 175.897 176.300 -0.536 0.000 1.092 168 R CA 0.755 56.524 56.100 -0.552 0.000 0.989 168 R CB -0.149 29.647 30.300 -0.840 0.000 0.876 168 R HN 0.234 nan 8.270 nan 0.000 0.457 169 Y N -0.262 119.997 120.300 -0.069 0.000 2.568 169 Y HA 0.092 4.740 4.550 0.164 0.000 0.327 169 Y C 0.946 176.864 175.900 0.030 0.000 1.163 169 Y CA -1.369 56.728 58.100 -0.005 0.000 1.219 169 Y CB 0.601 39.081 38.460 0.034 0.000 1.308 169 Y HN -0.018 nan 8.280 nan 0.000 0.503 170 D N -1.324 119.208 120.400 0.220 0.000 2.370 170 D HA 0.011 4.750 4.640 0.164 0.000 0.230 170 D C -0.313 176.054 176.300 0.112 0.000 1.143 170 D CA -0.127 53.955 54.000 0.137 0.000 0.834 170 D CB -1.028 39.836 40.800 0.107 0.000 0.944 170 D HN 0.352 nan 8.370 nan 0.000 0.504 171 T N 0.712 115.324 114.554 0.096 0.000 2.871 171 T HA 0.098 4.547 4.350 0.164 0.000 0.296 171 T C 0.308 174.884 174.700 -0.206 0.000 0.998 171 T CA 0.080 62.110 62.100 -0.118 0.000 1.162 171 T CB 0.598 69.288 68.868 -0.296 0.000 0.947 171 T HN 0.029 nan 8.240 nan 0.000 0.536 172 S N 3.184 118.740 115.700 -0.240 0.000 2.411 172 S HA 0.324 4.892 4.470 0.164 0.000 0.294 172 S C -0.510 173.798 174.600 -0.487 0.000 1.115 172 S CA -0.663 57.398 58.200 -0.231 0.000 1.071 172 S CB -0.109 63.073 63.200 -0.030 0.000 0.967 172 S HN 0.485 nan 8.310 nan 0.000 0.488 173 Y N 1.430 121.559 120.300 -0.285 0.000 2.310 173 Y HA 0.431 5.079 4.550 0.164 0.000 0.326 173 Y C -0.093 175.522 175.900 -0.476 0.000 1.151 173 Y CA -1.049 56.907 58.100 -0.241 0.000 1.195 173 Y CB 0.575 38.990 38.460 -0.076 0.000 1.210 173 Y HN 0.530 nan 8.280 nan 0.000 0.483 174 F N 2.194 122.082 119.950 -0.104 0.000 2.307 174 F HA 0.385 5.011 4.527 0.164 0.000 0.369 174 F C -0.455 175.401 175.800 0.093 0.000 1.076 174 F CA -1.001 56.825 58.000 -0.290 0.000 1.149 174 F CB 0.384 38.834 39.000 -0.916 0.000 1.410 174 F HN 0.101 nan 8.300 nan 0.000 0.481 175 V N 1.933 122.047 119.914 0.333 0.000 2.614 175 V HA 0.101 4.320 4.120 0.164 0.000 0.291 175 V C 0.506 176.826 176.094 0.377 0.000 1.049 175 V CA -0.938 61.555 62.300 0.321 0.000 1.038 175 V CB 0.657 32.654 31.823 0.290 0.000 0.980 175 V HN 0.781 nan 8.190 nan 0.000 0.481 176 E N 1.727 122.086 120.200 0.265 0.000 2.228 176 E HA -0.241 4.207 4.350 0.164 0.000 0.213 176 E C -1.186 175.445 176.600 0.051 0.000 1.282 176 E CA 0.494 56.979 56.400 0.142 0.000 0.707 176 E CB -1.098 28.681 29.700 0.132 0.000 1.150 176 E HN 0.651 nan 8.360 nan 0.000 0.362 177 Y N -0.092 120.228 120.300 0.033 0.000 2.352 177 Y HA 0.427 5.076 4.550 0.164 0.000 0.339 177 Y C -0.089 175.824 175.900 0.021 0.000 0.992 177 Y CA -0.986 57.123 58.100 0.014 0.000 1.100 177 Y CB 1.047 39.505 38.460 -0.003 0.000 1.192 177 Y HN 0.194 nan 8.280 nan 0.000 0.458 178 F N 3.735 123.684 119.950 -0.001 0.000 2.334 178 F HA 0.669 5.295 4.527 0.165 0.000 0.367 178 F C 0.292 176.090 175.800 -0.004 0.000 1.115 178 F CA -0.946 57.040 58.000 -0.024 0.000 1.116 178 F CB 0.187 39.138 39.000 -0.082 0.000 1.230 178 F HN 0.613 nan 8.300 nan 0.000 0.484 179 A N 6.777 129.490 122.820 -0.178 0.000 2.488 179 A HA 0.294 4.713 4.320 0.164 0.000 0.249 179 A C 0.410 177.990 177.584 -0.006 0.000 1.083 179 A CA -0.114 51.866 52.037 -0.095 0.000 0.768 179 A CB 0.297 19.195 19.000 -0.169 0.000 1.017 179 A HN 1.035 nan 8.150 nan 0.000 0.496 180 L N 1.243 122.519 121.223 0.087 0.000 2.262 180 L HA 0.282 4.721 4.340 0.164 0.000 0.197 180 L C 0.405 177.309 176.870 0.056 0.000 1.073 180 L CA 0.542 55.462 54.840 0.133 0.000 0.800 180 L CB -0.011 42.107 42.059 0.097 0.000 0.987 180 L HN 0.623 nan 8.230 nan 0.000 0.470 181 D N -1.030 119.380 120.400 0.017 0.000 2.599 181 D HA 0.340 5.079 4.640 0.164 0.000 0.252 181 D C -1.449 174.842 176.300 -0.015 0.000 1.232 181 D CA -0.569 53.431 54.000 -0.001 0.000 0.819 181 D CB 3.041 43.843 40.800 0.003 0.000 1.401 181 D HN -0.268 nan 8.370 nan 0.000 0.429 182 L N 0.850 122.061 121.223 -0.020 0.000 2.417 182 L HA 0.254 4.692 4.340 0.164 0.000 0.268 182 L C 0.272 177.133 176.870 -0.015 0.000 1.158 182 L CA 0.077 54.903 54.840 -0.023 0.000 0.819 182 L CB 0.304 42.347 42.059 -0.027 0.000 1.112 182 L HN 0.291 nan 8.230 nan 0.000 0.458 183 L N 4.473 125.688 121.223 -0.013 0.000 2.375 183 L HA 0.219 4.657 4.340 0.164 0.000 0.276 183 L C -0.156 176.711 176.870 -0.006 0.000 1.162 183 L CA -0.068 54.769 54.840 -0.005 0.000 0.991 183 L CB 0.077 42.137 42.059 0.001 0.000 1.315 183 L HN 0.558 nan 8.230 nan 0.000 0.431 184 M N 3.133 122.729 119.600 -0.007 0.000 2.209 184 M HA 0.315 4.893 4.480 0.164 0.000 0.355 184 M C -0.582 175.715 176.300 -0.005 0.000 1.171 184 M CA 0.154 55.449 55.300 -0.008 0.000 1.069 184 M CB 1.054 33.648 32.600 -0.009 0.000 1.622 184 M HN 0.247 nan 8.290 nan 0.000 0.459 185 E N 3.772 123.969 120.200 -0.006 0.000 2.343 185 E HA 0.268 4.717 4.350 0.164 0.000 0.260 185 E C -0.928 175.668 176.600 -0.007 0.000 0.908 185 E CA -0.398 55.999 56.400 -0.005 0.000 0.814 185 E CB 0.819 30.518 29.700 -0.002 0.000 1.302 185 E HN 0.745 nan 8.360 nan 0.000 0.408 186 N N 2.061 120.756 118.700 -0.008 0.000 2.727 186 N HA -0.210 4.629 4.740 0.164 0.000 0.251 186 N C 0.622 176.125 175.510 -0.013 0.000 1.040 186 N CA 1.253 54.297 53.050 -0.010 0.000 0.712 186 N CB -1.141 37.340 38.487 -0.009 0.000 0.912 186 N HN 1.039 nan 8.380 nan 0.000 0.545 187 G N -0.701 108.091 108.800 -0.013 0.000 2.166 187 G HA2 -0.328 3.731 3.960 0.164 0.000 0.260 187 G HA3 -0.328 3.731 3.960 0.164 0.000 0.260 187 G C -0.188 174.699 174.900 -0.022 0.000 0.986 187 G CA 1.027 46.118 45.100 -0.016 0.000 0.683 187 G HN 0.634 nan 8.290 nan 0.000 0.527 188 E N -0.970 119.219 120.200 -0.018 0.000 2.248 188 E HA 0.507 4.956 4.350 0.164 0.000 0.267 188 E C -0.469 176.122 176.600 -0.015 0.000 0.877 188 E CA -0.788 55.600 56.400 -0.020 0.000 0.759 188 E CB 2.210 31.902 29.700 -0.014 0.000 1.182 188 E HN 0.234 nan 8.360 nan 0.000 0.418 189 C N 3.076 122.366 119.300 -0.018 0.000 2.307 189 C HA 0.370 4.928 4.460 0.164 0.000 0.340 189 C C 0.786 175.776 174.990 -0.001 0.000 1.275 189 C CA -0.399 58.612 59.018 -0.012 0.000 1.811 189 C CB -0.480 27.248 27.740 -0.020 0.000 2.372 189 C HN 0.728 nan 8.230 nan 0.000 0.531 190 R N 3.692 124.193 120.500 0.002 0.000 2.472 190 R HA 0.377 4.815 4.340 0.164 0.000 0.279 190 R C 0.848 177.157 176.300 0.015 0.000 0.953 190 R CA 0.703 56.810 56.100 0.012 0.000 1.088 190 R CB 0.152 30.460 30.300 0.013 0.000 1.197 190 R HN 1.111 nan 8.270 nan 0.000 0.536 191 G N 0.159 108.960 108.800 0.002 0.000 2.260 191 G HA2 -0.023 4.036 3.960 0.164 0.000 0.250 191 G HA3 -0.023 4.036 3.960 0.164 0.000 0.250 191 G C -1.429 173.455 174.900 -0.026 0.000 1.340 191 G CA -0.343 44.751 45.100 -0.009 0.000 1.056 191 G HN 0.150 nan 8.290 nan 0.000 0.471 192 V N -1.909 117.981 119.914 -0.040 0.000 2.925 192 V HA 0.844 5.062 4.120 0.164 0.000 0.311 192 V C -0.148 175.930 176.094 -0.028 0.000 1.104 192 V CA -0.965 61.308 62.300 -0.044 0.000 0.954 192 V CB 1.839 33.617 31.823 -0.076 0.000 1.022 192 V HN 1.325 nan 8.190 nan 0.000 0.427 193 I N 2.961 123.527 120.570 -0.007 0.000 2.331 193 I HA 0.838 5.107 4.170 0.164 0.000 0.292 193 I C 0.241 176.379 176.117 0.035 0.000 0.998 193 I CA -0.195 61.117 61.300 0.020 0.000 1.267 193 I CB 1.091 39.101 38.000 0.017 0.000 1.386 193 I HN 1.155 nan 8.210 nan 0.000 0.476 194 A N 7.032 129.900 122.820 0.079 0.000 2.515 194 A HA 0.690 5.108 4.320 0.164 0.000 0.296 194 A C -1.706 175.996 177.584 0.198 0.000 1.094 194 A CA -0.642 51.470 52.037 0.125 0.000 0.718 194 A CB 1.620 20.673 19.000 0.088 0.000 1.307 194 A HN 0.676 nan 8.150 nan 0.000 0.408 195 L N 1.191 122.522 121.223 0.180 0.000 2.289 195 L HA 0.592 5.031 4.340 0.164 0.000 0.285 195 L C -0.115 176.735 176.870 -0.034 0.000 1.049 195 L CA -0.348 54.553 54.840 0.101 0.000 0.804 195 L CB 1.158 43.227 42.059 0.016 0.000 1.195 195 L HN 0.784 nan 8.230 nan 0.000 0.428 196 C N 6.668 125.888 119.300 -0.134 0.000 2.289 196 C HA 0.296 4.854 4.460 0.164 0.000 0.340 196 C C 1.848 176.591 174.990 -0.412 0.000 1.152 196 C CA -0.575 58.048 59.018 -0.659 0.000 1.650 196 C CB -1.680 25.822 27.740 -0.397 0.000 2.203 196 C HN 0.967 nan 8.230 nan 0.000 0.511 197 I N 3.207 123.476 120.570 -0.502 0.000 2.264 197 I HA -0.178 4.091 4.170 0.164 0.000 0.248 197 I C 2.479 178.322 176.117 -0.457 0.000 1.111 197 I CA 1.675 62.647 61.300 -0.546 0.000 1.382 197 I CB -0.321 37.160 38.000 -0.865 0.000 1.060 197 I HN 0.819 nan 8.210 nan 0.000 0.418 198 E N 1.530 121.557 120.200 -0.288 0.000 2.001 198 E HA -0.278 4.170 4.350 0.164 0.000 0.195 198 E C 1.280 177.903 176.600 0.038 0.000 1.002 198 E CA 1.998 58.394 56.400 -0.008 0.000 0.819 198 E CB 0.001 29.741 29.700 0.067 0.000 0.769 198 E HN 0.591 nan 8.360 nan 0.000 0.454 199 D N -1.663 118.753 120.400 0.026 0.000 2.339 199 D HA 0.115 4.853 4.640 0.164 0.000 0.217 199 D C 1.022 177.356 176.300 0.057 0.000 1.050 199 D CA 0.671 54.710 54.000 0.066 0.000 0.856 199 D CB 0.469 41.329 40.800 0.101 0.000 0.922 199 D HN 0.440 nan 8.370 nan 0.000 0.518 200 G N 0.334 109.144 108.800 0.016 0.000 2.153 200 G HA2 -0.289 3.770 3.960 0.164 0.000 0.252 200 G HA3 -0.289 3.770 3.960 0.164 0.000 0.252 200 G C 0.407 175.375 174.900 0.113 0.000 0.994 200 G CA 0.610 45.732 45.100 0.037 0.000 0.698 200 G HN 0.793 nan 8.290 nan 0.000 0.521 201 S N -1.032 114.749 115.700 0.134 0.000 2.693 201 S HA 0.806 5.375 4.470 0.164 0.000 0.276 201 S C 0.056 174.784 174.600 0.213 0.000 1.192 201 S CA -0.805 57.502 58.200 0.179 0.000 0.994 201 S CB 2.249 65.553 63.200 0.173 0.000 1.012 201 S HN 0.543 nan 8.310 nan 0.000 0.550 202 I N 1.481 122.120 120.570 0.114 0.000 2.406 202 I HA 0.367 4.635 4.170 0.164 0.000 0.290 202 I C -0.446 175.669 176.117 -0.003 0.000 0.999 202 I CA -0.427 60.938 61.300 0.108 0.000 1.124 202 I CB 1.374 39.394 38.000 0.032 0.000 1.289 202 I HN 0.662 nan 8.210 nan 0.000 0.441 203 H N 6.302 125.457 119.070 0.142 0.000 2.727 203 H HA 0.435 5.090 4.556 0.164 0.000 0.330 203 H C -0.786 174.587 175.328 0.075 0.000 0.986 203 H CA -0.903 55.241 56.048 0.161 0.000 1.251 203 H CB 1.655 31.525 29.762 0.181 0.000 1.493 203 H HN 0.372 nan 8.280 nan 0.000 0.515 204 R N 3.146 123.748 120.500 0.171 0.000 2.229 204 R HA 0.380 4.819 4.340 0.164 0.000 0.328 204 R C -0.129 176.258 176.300 0.145 0.000 1.009 204 R CA -0.265 55.897 56.100 0.105 0.000 0.864 204 R CB 0.889 31.228 30.300 0.064 0.000 1.085 204 R HN 0.481 nan 8.270 nan 0.000 0.453 205 I N 4.788 125.392 120.570 0.056 0.000 2.428 205 I HA 0.272 4.541 4.170 0.164 0.000 0.279 205 I C 0.212 176.375 176.117 0.077 0.000 1.040 205 I CA -0.710 60.629 61.300 0.065 0.000 1.171 205 I CB 0.779 38.658 38.000 -0.201 0.000 1.312 205 I HN 0.478 nan 8.210 nan 0.000 0.470 206 R N 5.365 125.944 120.500 0.132 0.000 2.404 206 R HA 0.914 5.352 4.340 0.164 0.000 0.291 206 R C -0.736 175.639 176.300 0.125 0.000 1.025 206 R CA -0.524 55.633 56.100 0.096 0.000 0.991 206 R CB 1.659 32.002 30.300 0.072 0.000 1.053 206 R HN 0.548 nan 8.270 nan 0.000 0.479 207 A N 1.997 124.868 122.820 0.085 0.000 2.610 207 A HA 0.321 4.739 4.320 0.164 0.000 0.291 207 A C 0.062 177.681 177.584 0.059 0.000 1.086 207 A CA -0.932 51.160 52.037 0.093 0.000 0.677 207 A CB 1.674 20.730 19.000 0.093 0.000 1.278 207 A HN 0.907 nan 8.150 nan 0.000 0.414 208 R N -0.078 120.461 120.500 0.065 0.000 2.189 208 R HA 0.014 4.453 4.340 0.164 0.000 0.218 208 R C -0.299 176.025 176.300 0.041 0.000 1.074 208 R CA 1.149 57.281 56.100 0.054 0.000 0.991 208 R CB 0.038 30.381 30.300 0.073 0.000 0.883 208 R HN 0.703 nan 8.270 nan 0.000 0.457 209 N N -0.974 117.737 118.700 0.019 0.000 2.329 209 N HA 0.222 5.060 4.740 0.164 0.000 0.282 209 N C -1.666 173.842 175.510 -0.002 0.000 1.198 209 N CA -0.397 52.668 53.050 0.025 0.000 0.790 209 N CB 2.603 41.059 38.487 -0.051 0.000 1.579 209 N HN -0.173 nan 8.380 nan 0.000 0.475 210 T N 0.383 114.965 114.554 0.046 0.000 2.949 210 T HA 0.345 4.794 4.350 0.164 0.000 0.300 210 T C -0.547 174.174 174.700 0.034 0.000 0.988 210 T CA -0.436 61.665 62.100 0.002 0.000 0.993 210 T CB 1.443 70.306 68.868 -0.008 0.000 0.984 210 T HN 0.100 nan 8.240 nan 0.000 0.442 211 V N 3.809 123.703 119.914 -0.032 0.000 2.370 211 V HA 0.424 4.643 4.120 0.164 0.000 0.283 211 V C 0.075 176.146 176.094 -0.039 0.000 1.023 211 V CA -0.797 61.491 62.300 -0.020 0.000 0.857 211 V CB 1.560 33.325 31.823 -0.096 0.000 0.985 211 V HN 0.713 nan 8.190 nan 0.000 0.443 212 V N 4.458 124.359 119.914 -0.021 0.000 2.364 212 V HA 0.648 4.867 4.120 0.164 0.000 0.272 212 V C 0.661 176.733 176.094 -0.036 0.000 1.036 212 V CA 0.045 62.320 62.300 -0.042 0.000 0.880 212 V CB 1.201 32.997 31.823 -0.045 0.000 0.991 212 V HN 1.002 nan 8.190 nan 0.000 0.460 213 A N 2.886 125.681 122.820 -0.042 0.000 3.176 213 A HA 0.404 4.823 4.320 0.164 0.000 0.265 213 A C 1.056 178.622 177.584 -0.030 0.000 0.936 213 A CA 0.290 52.311 52.037 -0.026 0.000 1.033 213 A CB 0.220 19.208 19.000 -0.020 0.000 1.158 213 A HN 0.812 nan 8.150 nan 0.000 0.485 214 T N -2.870 111.658 114.554 -0.043 0.000 3.129 214 T HA 0.450 4.899 4.350 0.164 0.000 0.251 214 T C 1.174 175.851 174.700 -0.039 0.000 1.117 214 T CA 0.848 62.915 62.100 -0.055 0.000 1.034 214 T CB -0.283 68.536 68.868 -0.081 0.000 0.968 214 T HN 2.079 nan 8.240 nan 0.000 0.526 215 G N 0.212 108.996 108.800 -0.027 0.000 2.855 215 G HA2 0.204 4.263 3.960 0.164 0.000 0.352 215 G HA3 0.204 4.263 3.960 0.164 0.000 0.352 215 G C 0.208 175.072 174.900 -0.058 0.000 1.415 215 G CA -0.604 44.474 45.100 -0.036 0.000 0.871 215 G HN 0.845 nan 8.290 nan 0.000 0.543 216 G N -1.433 107.289 108.800 -0.131 0.000 2.489 216 G HA2 0.633 4.691 3.960 0.164 0.000 0.271 216 G HA3 0.633 4.691 3.960 0.164 0.000 0.271 216 G C 0.294 175.147 174.900 -0.079 0.000 1.427 216 G CA 0.403 45.397 45.100 -0.177 0.000 1.057 216 G HN 1.927 nan 8.290 nan 0.000 0.532 217 Y N -2.497 117.727 120.300 -0.126 0.000 2.629 217 Y HA 0.511 5.160 4.550 0.165 0.000 0.282 217 Y C 1.542 177.413 175.900 -0.049 0.000 0.994 217 Y CA -0.605 57.450 58.100 -0.076 0.000 1.126 217 Y CB 0.010 38.443 38.460 -0.045 0.000 1.187 217 Y HN 0.483 nan 8.280 nan 0.000 0.600 218 G N 1.372 110.054 108.800 -0.197 0.000 2.507 218 G HA2 -0.248 3.810 3.960 0.164 0.000 0.221 218 G HA3 -0.248 3.810 3.960 0.164 0.000 0.221 218 G C 1.689 176.598 174.900 0.015 0.000 1.119 218 G CA 0.488 45.499 45.100 -0.148 0.000 0.751 218 G HN 0.295 nan 8.290 nan 0.000 0.574 219 R N 0.695 121.204 120.500 0.015 0.000 2.357 219 R HA -0.022 4.416 4.340 0.164 0.000 0.202 219 R C 2.452 178.803 176.300 0.085 0.000 1.047 219 R CA 1.173 57.291 56.100 0.029 0.000 1.034 219 R CB -0.906 29.397 30.300 0.005 0.000 0.875 219 R HN 0.562 nan 8.270 nan 0.000 0.473 220 T N -2.378 112.264 114.554 0.147 0.000 3.051 220 T HA -0.046 4.403 4.350 0.164 0.000 0.269 220 T C 0.632 175.271 174.700 -0.103 0.000 1.127 220 T CA 0.840 62.971 62.100 0.051 0.000 1.107 220 T CB -0.154 68.768 68.868 0.090 0.000 0.898 220 T HN 0.036 nan 8.240 nan 0.000 0.517 221 Y N -0.969 119.369 120.300 0.063 0.000 2.568 221 Y HA 0.515 5.164 4.550 0.165 0.000 0.327 221 Y C 0.748 176.719 175.900 0.117 0.000 1.163 221 Y CA -2.105 56.050 58.100 0.091 0.000 1.219 221 Y CB 0.840 39.325 38.460 0.040 0.000 1.308 221 Y HN -0.074 nan 8.280 nan 0.000 0.503 222 F N -0.010 120.054 119.950 0.190 0.000 2.512 222 F HA 0.156 4.781 4.527 0.164 0.000 0.296 222 F C 0.728 176.573 175.800 0.075 0.000 1.110 222 F CA 0.690 58.750 58.000 0.100 0.000 1.446 222 F CB 0.315 39.368 39.000 0.089 0.000 1.092 222 F HN 0.232 nan 8.300 nan 0.000 0.554 223 S N 1.006 116.731 115.700 0.042 0.000 2.745 223 S HA 0.561 5.130 4.470 0.164 0.000 0.283 223 S C -1.048 173.520 174.600 -0.053 0.000 1.170 223 S CA -0.575 57.571 58.200 -0.090 0.000 1.119 223 S CB -0.145 63.071 63.200 0.026 0.000 1.035 223 S HN 0.375 nan 8.310 nan 0.000 0.483 224 C N 2.499 121.734 119.300 -0.108 0.000 2.782 224 C HA 0.670 5.228 4.460 0.164 0.000 0.328 224 C C 1.591 176.529 174.990 -0.086 0.000 1.145 224 C CA -0.087 58.873 59.018 -0.098 0.000 1.358 224 C CB 0.472 28.154 27.740 -0.097 0.000 1.841 224 C HN 0.792 nan 8.230 nan 0.000 0.477 225 T N 0.014 114.554 114.554 -0.025 0.000 3.007 225 T HA 0.047 4.496 4.350 0.164 0.000 0.270 225 T C 0.835 175.571 174.700 0.060 0.000 1.107 225 T CA 1.243 63.356 62.100 0.022 0.000 1.118 225 T CB -0.582 68.365 68.868 0.131 0.000 0.889 225 T HN 1.339 nan 8.240 nan 0.000 0.506 226 S N 1.246 116.938 115.700 -0.013 0.000 2.608 226 S HA 0.674 5.243 4.470 0.164 0.000 0.261 226 S C 0.484 175.027 174.600 -0.096 0.000 1.314 226 S CA -0.651 57.476 58.200 -0.122 0.000 0.992 226 S CB 0.656 63.652 63.200 -0.339 0.000 0.935 226 S HN 0.704 nan 8.310 nan 0.000 0.564 227 A N 0.328 123.034 122.820 -0.188 0.000 2.296 227 A HA 0.331 4.750 4.320 0.164 0.000 0.264 227 A C 1.241 178.809 177.584 -0.027 0.000 1.097 227 A CA -0.481 51.570 52.037 0.023 0.000 0.811 227 A CB -0.401 18.706 19.000 0.178 0.000 1.072 227 A HN 1.027 nan 8.150 nan 0.000 0.495 228 H N 0.188 119.265 119.070 0.011 0.000 2.457 228 H HA -0.117 4.537 4.556 0.164 0.000 0.297 228 H C 1.788 177.133 175.328 0.028 0.000 1.092 228 H CA 2.156 58.217 56.048 0.022 0.000 1.309 228 H CB -0.016 29.773 29.762 0.046 0.000 1.382 228 H HN 0.812 nan 8.280 nan 0.000 0.535 229 T N -1.993 112.647 114.554 0.143 0.000 3.107 229 T HA 0.070 4.518 4.350 0.164 0.000 0.249 229 T C 1.004 175.725 174.700 0.035 0.000 1.096 229 T CA -0.187 61.977 62.100 0.108 0.000 1.012 229 T CB 0.029 68.968 68.868 0.119 0.000 0.977 229 T HN -0.066 nan 8.240 nan 0.000 0.527 230 S N 3.259 118.936 115.700 -0.039 0.000 3.900 230 S HA 0.230 4.798 4.470 0.164 0.000 0.248 230 S C 1.202 175.796 174.600 -0.009 0.000 1.310 230 S CA -0.245 57.900 58.200 -0.092 0.000 0.915 230 S CB -0.373 62.678 63.200 -0.248 0.000 1.588 230 S HN 0.746 nan 8.310 nan 0.000 0.472 231 T N -1.692 112.886 114.554 0.040 0.000 3.132 231 T HA 0.389 4.838 4.350 0.164 0.000 0.274 231 T C 1.157 175.912 174.700 0.091 0.000 1.011 231 T CA 0.091 62.241 62.100 0.083 0.000 0.899 231 T CB 0.186 69.119 68.868 0.107 0.000 1.089 231 T HN 0.643 nan 8.240 nan 0.000 0.543 232 G N 2.312 111.169 108.800 0.095 0.000 2.323 232 G HA2 -0.249 3.810 3.960 0.164 0.000 0.292 232 G HA3 -0.249 3.810 3.960 0.164 0.000 0.292 232 G C 0.450 175.353 174.900 0.006 0.000 1.040 232 G CA 0.371 45.522 45.100 0.086 0.000 0.942 232 G HN 0.566 nan 8.290 nan 0.000 0.506 233 D N 0.026 120.416 120.400 -0.017 0.000 2.144 233 D HA -0.085 4.653 4.640 0.164 0.000 0.200 233 D C 2.437 178.692 176.300 -0.075 0.000 0.978 233 D CA 1.482 55.450 54.000 -0.052 0.000 0.833 233 D CB -0.401 40.297 40.800 -0.171 0.000 0.961 233 D HN 0.543 nan 8.370 nan 0.000 0.470 234 G N 0.789 109.541 108.800 -0.081 0.000 2.408 234 G HA2 -0.210 3.848 3.960 0.164 0.000 0.217 234 G HA3 -0.210 3.848 3.960 0.164 0.000 0.217 234 G C 1.699 176.563 174.900 -0.061 0.000 1.150 234 G CA 1.229 46.285 45.100 -0.074 0.000 0.776 234 G HN 0.196 nan 8.290 nan 0.000 0.542 235 T N 1.791 116.313 114.554 -0.054 0.000 2.759 235 T HA -0.031 4.418 4.350 0.164 0.000 0.269 235 T C 2.747 177.394 174.700 -0.088 0.000 1.042 235 T CA 1.495 63.551 62.100 -0.074 0.000 1.140 235 T CB -0.304 68.512 68.868 -0.086 0.000 0.864 235 T HN 0.363 nan 8.240 nan 0.000 0.455 236 A N 1.158 123.936 122.820 -0.070 0.000 1.929 236 A HA 0.062 4.481 4.320 0.164 0.000 0.216 236 A C 2.320 179.883 177.584 -0.035 0.000 1.176 236 A CA 1.246 53.252 52.037 -0.051 0.000 0.628 236 A CB -0.653 18.337 19.000 -0.017 0.000 0.816 236 A HN 0.443 nan 8.150 nan 0.000 0.444 237 M N -0.694 118.885 119.600 -0.035 0.000 2.159 237 M HA -0.125 4.454 4.480 0.164 0.000 0.263 237 M C 1.980 178.259 176.300 -0.036 0.000 1.063 237 M CA 1.309 56.592 55.300 -0.030 0.000 1.110 237 M CB -0.314 32.263 32.600 -0.039 0.000 1.374 237 M HN 0.232 nan 8.290 nan 0.000 0.411 238 V N -0.625 119.258 119.914 -0.051 0.000 2.453 238 V HA -0.202 4.016 4.120 0.164 0.000 0.247 238 V C 2.254 178.313 176.094 -0.058 0.000 1.048 238 V CA 1.971 64.237 62.300 -0.058 0.000 1.049 238 V CB -0.915 30.863 31.823 -0.076 0.000 0.672 238 V HN 0.478 nan 8.190 nan 0.000 0.457 239 T N -0.328 114.185 114.554 -0.068 0.000 2.746 239 T HA -0.175 4.274 4.350 0.164 0.000 0.267 239 T C 2.073 176.758 174.700 -0.026 0.000 1.039 239 T CA 1.389 63.449 62.100 -0.067 0.000 1.142 239 T CB -0.215 68.601 68.868 -0.086 0.000 0.866 239 T HN 0.388 nan 8.240 nan 0.000 0.444 240 R N 0.635 121.125 120.500 -0.016 0.000 2.189 240 R HA 0.139 4.578 4.340 0.164 0.000 0.218 240 R C 2.537 178.839 176.300 0.003 0.000 1.074 240 R CA 0.880 56.981 56.100 0.001 0.000 0.991 240 R CB -0.206 30.098 30.300 0.007 0.000 0.883 240 R HN 0.306 nan 8.270 nan 0.000 0.457 241 A N -0.040 122.778 122.820 -0.003 0.000 2.119 241 A HA 0.114 4.532 4.320 0.164 0.000 0.216 241 A C 1.532 179.127 177.584 0.018 0.000 1.152 241 A CA 1.129 53.166 52.037 0.000 0.000 0.708 241 A CB -0.088 18.905 19.000 -0.012 0.000 0.805 241 A HN 0.443 nan 8.150 nan 0.000 0.460 242 G N -1.817 107.006 108.800 0.038 0.000 2.157 242 G HA2 -0.185 3.874 3.960 0.164 0.000 0.239 242 G HA3 -0.185 3.874 3.960 0.164 0.000 0.239 242 G C 0.059 175.067 174.900 0.181 0.000 0.982 242 G CA 0.197 45.356 45.100 0.099 0.000 0.650 242 G HN 0.438 nan 8.290 nan 0.000 0.527 243 L N 1.903 123.171 121.223 0.074 0.000 2.399 243 L HA 0.521 4.960 4.340 0.164 0.000 0.266 243 L C -1.432 175.340 176.870 -0.164 0.000 1.114 243 L CA -2.279 52.580 54.840 0.031 0.000 0.804 243 L CB 0.966 43.012 42.059 -0.022 0.000 1.146 243 L HN -0.042 nan 8.230 nan 0.000 0.451 244 P HA 0.163 nan 4.420 nan 0.000 0.276 244 P C -1.121 175.954 177.300 -0.375 0.000 1.244 244 P CA -0.509 62.164 63.100 -0.711 0.000 0.801 244 P CB 1.191 32.475 31.700 -0.694 0.000 1.006 245 C N 1.089 120.173 119.300 -0.360 0.000 2.454 245 C HA 0.521 5.079 4.460 0.164 0.000 0.336 245 C C 0.231 175.119 174.990 -0.171 0.000 1.189 245 C CA -0.141 58.749 59.018 -0.213 0.000 1.877 245 C CB 1.281 28.916 27.740 -0.175 0.000 2.348 245 C HN 0.570 nan 8.230 nan 0.000 0.508 246 Q N 0.850 120.595 119.800 -0.092 0.000 2.337 246 Q HA 0.270 4.708 4.340 0.164 0.000 0.266 246 Q C -0.716 175.335 176.000 0.085 0.000 1.023 246 Q CA -0.211 55.577 55.803 -0.026 0.000 0.829 246 Q CB 0.923 29.614 28.738 -0.079 0.000 1.306 246 Q HN 0.804 nan 8.270 nan 0.000 0.449 247 D N 2.645 123.163 120.400 0.197 0.000 2.811 247 D HA -0.228 4.510 4.640 0.164 0.000 0.231 247 D C 0.636 177.146 176.300 0.349 0.000 1.157 247 D CA 0.748 54.992 54.000 0.405 0.000 0.716 247 D CB -0.821 40.236 40.800 0.428 0.000 1.077 247 D HN 0.659 nan 8.370 nan 0.000 0.428 248 L N 0.312 121.644 121.223 0.182 0.000 2.275 248 L HA -0.153 4.285 4.340 0.164 0.000 0.215 248 L C 2.610 179.595 176.870 0.191 0.000 1.119 248 L CA 1.277 56.231 54.840 0.192 0.000 0.790 248 L CB -0.282 41.819 42.059 0.070 0.000 0.919 248 L HN 0.225 nan 8.230 nan 0.000 0.443 249 E N 0.504 120.728 120.200 0.042 0.000 2.338 249 E HA -0.197 4.251 4.350 0.164 0.000 0.197 249 E C 0.367 176.904 176.600 -0.106 0.000 1.007 249 E CA 0.589 56.933 56.400 -0.095 0.000 0.849 249 E CB -0.363 29.118 29.700 -0.364 0.000 0.774 249 E HN 0.340 nan 8.360 nan 0.000 0.506 250 F N 2.098 122.115 119.950 0.113 0.000 2.509 250 F HA 0.175 4.801 4.527 0.166 0.000 0.350 250 F C -0.123 175.734 175.800 0.094 0.000 1.220 250 F CA -0.454 57.621 58.000 0.125 0.000 1.151 250 F CB 0.776 39.848 39.000 0.119 0.000 1.379 250 F HN -0.279 nan 8.300 nan 0.000 0.610 251 V N 3.624 123.661 119.914 0.206 0.000 2.384 251 V HA 0.226 4.444 4.120 0.164 0.000 0.287 251 V C -0.016 176.097 176.094 0.031 0.000 1.020 251 V CA -0.931 61.383 62.300 0.023 0.000 0.850 251 V CB 1.465 33.231 31.823 -0.096 0.000 0.987 251 V HN 0.558 nan 8.190 nan 0.000 0.436 252 Q N 3.292 123.107 119.800 0.025 0.000 2.286 252 Q HA 0.423 4.862 4.340 0.164 0.000 0.257 252 Q C -1.491 174.491 176.000 -0.032 0.000 0.941 252 Q CA -0.401 55.471 55.803 0.114 0.000 0.912 252 Q CB 0.794 29.657 28.738 0.208 0.000 1.192 252 Q HN 0.618 nan 8.270 nan 0.000 0.410 253 F N 2.558 122.511 119.950 0.005 0.000 2.405 253 F HA 0.189 4.814 4.527 0.163 0.000 0.355 253 F C 0.283 176.076 175.800 -0.012 0.000 1.121 253 F CA -0.587 57.405 58.000 -0.013 0.000 1.112 253 F CB 0.791 39.746 39.000 -0.073 0.000 1.126 253 F HN 0.605 nan 8.300 nan 0.000 0.481 254 H N 5.281 124.372 119.070 0.035 0.000 2.803 254 H HA 0.152 4.807 4.556 0.165 0.000 0.330 254 H C -1.759 173.546 175.328 -0.037 0.000 1.057 254 H CA -1.234 54.732 56.048 -0.136 0.000 1.458 254 H CB 1.189 30.675 29.762 -0.459 0.000 1.470 254 H HN 0.311 nan 8.280 nan 0.000 0.560 255 P HA -0.119 nan 4.420 nan 0.000 0.215 255 P C -0.035 177.329 177.300 0.108 0.000 1.153 255 P CA 1.624 64.692 63.100 -0.053 0.000 0.853 255 P CB 0.272 31.870 31.700 -0.170 0.000 0.788 256 T N -2.633 112.106 114.554 0.309 0.000 3.336 256 T HA 0.634 5.082 4.350 0.164 0.000 0.384 256 T C 0.281 175.053 174.700 0.121 0.000 1.704 256 T CA -0.865 61.365 62.100 0.216 0.000 1.334 256 T CB 0.135 69.098 68.868 0.158 0.000 1.131 256 T HN -0.019 nan 8.240 nan 0.000 0.684 257 G N 2.524 111.373 108.800 0.082 0.000 2.415 257 G HA2 0.607 4.666 3.960 0.164 0.000 0.327 257 G HA3 0.607 4.666 3.960 0.164 0.000 0.327 257 G C -0.171 174.742 174.900 0.022 0.000 1.182 257 G CA -1.043 44.061 45.100 0.006 0.000 0.924 257 G HN 0.685 nan 8.290 nan 0.000 0.470 258 I N 1.526 122.087 120.570 -0.014 0.000 2.815 258 I HA -0.084 4.184 4.170 0.164 0.000 0.291 258 I C 1.506 177.651 176.117 0.046 0.000 1.209 258 I CA -0.046 61.262 61.300 0.013 0.000 1.431 258 I CB 0.450 38.441 38.000 -0.015 0.000 1.351 258 I HN 0.648 nan 8.210 nan 0.000 0.585 259 Y N 5.432 125.694 120.300 -0.064 0.000 2.256 259 Y HA -0.170 4.478 4.550 0.164 0.000 0.288 259 Y C 1.819 177.721 175.900 0.003 0.000 1.155 259 Y CA 1.564 59.642 58.100 -0.037 0.000 1.203 259 Y CB -0.526 37.856 38.460 -0.130 0.000 0.980 259 Y HN 0.676 nan 8.280 nan 0.000 0.530 260 G N -0.379 108.397 108.800 -0.039 0.000 2.632 260 G HA2 -0.015 4.043 3.960 0.164 0.000 0.183 260 G HA3 -0.015 4.043 3.960 0.164 0.000 0.183 260 G C 1.447 176.272 174.900 -0.125 0.000 1.592 260 G CA 0.603 45.656 45.100 -0.079 0.000 0.880 260 G HN 0.491 nan 8.290 nan 0.000 0.399 261 A N -0.497 122.258 122.820 -0.109 0.000 2.255 261 A HA 0.418 4.837 4.320 0.164 0.000 0.206 261 A C 1.957 179.400 177.584 -0.235 0.000 1.193 261 A CA 1.415 53.343 52.037 -0.182 0.000 0.794 261 A CB -0.959 17.895 19.000 -0.243 0.000 0.794 261 A HN 2.135 nan 8.150 nan 0.000 0.481 262 G N -1.466 107.217 108.800 -0.196 0.000 2.179 262 G HA2 -0.314 3.744 3.960 0.164 0.000 0.257 262 G HA3 -0.314 3.744 3.960 0.164 0.000 0.257 262 G C 0.339 175.144 174.900 -0.158 0.000 1.010 262 G CA 0.195 45.205 45.100 -0.149 0.000 0.736 262 G HN 0.715 nan 8.290 nan 0.000 0.513 263 C N -0.354 118.800 119.300 -0.243 0.000 2.689 263 C HA 0.510 5.069 4.460 0.164 0.000 0.409 263 C C 1.243 176.142 174.990 -0.152 0.000 1.293 263 C CA -0.606 58.270 59.018 -0.237 0.000 2.136 263 C CB 0.438 27.933 27.740 -0.409 0.000 2.719 263 C HN 0.706 nan 8.230 nan 0.000 0.644 264 L N 3.088 124.236 121.223 -0.124 0.000 2.361 264 L HA 0.427 4.866 4.340 0.164 0.000 0.278 264 L C -0.240 176.544 176.870 -0.144 0.000 1.113 264 L CA 0.435 55.173 54.840 -0.170 0.000 0.849 264 L CB -0.154 41.808 42.059 -0.162 0.000 1.155 264 L HN 0.551 nan 8.230 nan 0.000 0.452 265 I N 4.697 125.183 120.570 -0.139 0.000 2.342 265 I HA 0.111 4.379 4.170 0.164 0.000 0.291 265 I C 0.697 176.759 176.117 -0.093 0.000 1.010 265 I CA -0.268 60.989 61.300 -0.072 0.000 1.308 265 I CB 1.596 39.589 38.000 -0.013 0.000 1.400 265 I HN 0.619 nan 8.210 nan 0.000 0.488 266 T N 4.457 118.993 114.554 -0.030 0.000 2.916 266 T HA -0.045 4.404 4.350 0.164 0.000 0.303 266 T C 1.202 175.937 174.700 0.058 0.000 1.025 266 T CA 0.040 62.159 62.100 0.032 0.000 1.142 266 T CB 0.551 69.484 68.868 0.108 0.000 0.947 266 T HN 0.776 nan 8.240 nan 0.000 0.544 267 E N 2.826 123.078 120.200 0.086 0.000 2.331 267 E HA -0.088 4.361 4.350 0.164 0.000 0.199 267 E C 2.032 178.337 176.600 -0.492 0.000 1.008 267 E CA 1.256 57.506 56.400 -0.249 0.000 0.843 267 E CB -0.688 28.709 29.700 -0.505 0.000 0.761 267 E HN 0.935 nan 8.360 nan 0.000 0.507 268 G N 0.284 108.990 108.800 -0.155 0.000 2.462 268 G HA2 -0.318 3.741 3.960 0.164 0.000 0.220 268 G HA3 -0.318 3.741 3.960 0.164 0.000 0.220 268 G C 1.586 176.493 174.900 0.011 0.000 1.121 268 G CA 0.916 46.065 45.100 0.082 0.000 0.758 268 G HN 0.405 nan 8.290 nan 0.000 0.559 269 C N -0.199 119.093 119.300 -0.013 0.000 2.432 269 C HA 0.010 4.569 4.460 0.164 0.000 0.277 269 C C 2.947 177.915 174.990 -0.037 0.000 1.249 269 C CA 0.819 59.830 59.018 -0.011 0.000 1.725 269 C CB -0.832 26.907 27.740 -0.002 0.000 2.028 269 C HN 0.479 nan 8.230 nan 0.000 0.477 270 R N 0.337 120.781 120.500 -0.094 0.000 2.075 270 R HA -0.062 4.377 4.340 0.164 0.000 0.232 270 R C 2.462 178.706 176.300 -0.094 0.000 1.126 270 R CA 1.576 57.614 56.100 -0.104 0.000 0.963 270 R CB -0.686 29.516 30.300 -0.163 0.000 0.858 270 R HN 0.646 nan 8.270 nan 0.000 0.435 271 G N 0.892 109.612 108.800 -0.134 0.000 2.408 271 G HA2 -0.219 3.840 3.960 0.164 0.000 0.217 271 G HA3 -0.219 3.840 3.960 0.164 0.000 0.217 271 G C 1.113 176.038 174.900 0.041 0.000 1.150 271 G CA 0.319 45.388 45.100 -0.053 0.000 0.776 271 G HN 0.221 nan 8.290 nan 0.000 0.542 272 E N 0.336 120.568 120.200 0.054 0.000 2.478 272 E HA 0.077 4.526 4.350 0.164 0.000 0.198 272 E C 1.793 178.430 176.600 0.061 0.000 1.046 272 E CA 0.732 57.181 56.400 0.082 0.000 0.870 272 E CB 0.049 29.794 29.700 0.074 0.000 0.818 272 E HN 0.521 nan 8.360 nan 0.000 0.527 273 G N 0.469 109.300 108.800 0.053 0.000 2.198 273 G HA2 -0.160 3.898 3.960 0.164 0.000 0.156 273 G HA3 -0.160 3.898 3.960 0.164 0.000 0.156 273 G C 0.539 175.522 174.900 0.137 0.000 1.012 273 G CA -0.294 44.862 45.100 0.093 0.000 0.692 273 G HN 0.425 nan 8.290 nan 0.000 0.492 274 G N 0.281 109.116 108.800 0.059 0.000 2.442 274 G HA2 0.535 4.594 3.960 0.164 0.000 0.249 274 G HA3 0.535 4.594 3.960 0.164 0.000 0.249 274 G C -0.044 174.898 174.900 0.070 0.000 1.263 274 G CA -0.053 45.087 45.100 0.068 0.000 0.846 274 G HN 0.390 nan 8.290 nan 0.000 0.555 275 I N 1.649 122.288 120.570 0.115 0.000 2.530 275 I HA 0.328 4.597 4.170 0.164 0.000 0.297 275 I C -0.541 175.567 176.117 -0.014 0.000 1.011 275 I CA -1.247 60.065 61.300 0.019 0.000 1.107 275 I CB 1.665 39.668 38.000 0.004 0.000 1.285 275 I HN 0.146 nan 8.210 nan 0.000 0.436 276 L N 6.228 127.367 121.223 -0.140 0.000 2.292 276 L HA 0.473 4.911 4.340 0.164 0.000 0.284 276 L C -0.290 176.427 176.870 -0.255 0.000 1.065 276 L CA 0.040 54.779 54.840 -0.168 0.000 0.806 276 L CB 0.912 42.797 42.059 -0.290 0.000 1.175 276 L HN 0.341 nan 8.230 nan 0.000 0.431 277 I N 3.424 124.053 120.570 0.099 0.000 2.545 277 I HA 0.389 4.657 4.170 0.164 0.000 0.292 277 I C -0.020 176.364 176.117 0.446 0.000 1.040 277 I CA -0.555 60.876 61.300 0.217 0.000 1.068 277 I CB 1.798 39.904 38.000 0.178 0.000 1.251 277 I HN 0.690 nan 8.210 nan 0.000 0.424 278 N N 2.681 121.665 118.700 0.474 0.000 2.431 278 N HA 0.143 4.981 4.740 0.164 0.000 0.289 278 N C 0.985 176.609 175.510 0.190 0.000 1.277 278 N CA -0.001 53.228 53.050 0.298 0.000 0.972 278 N CB 0.021 38.648 38.487 0.233 0.000 1.143 278 N HN 0.538 nan 8.380 nan 0.000 0.578 279 S N -2.000 113.756 115.700 0.093 0.000 2.453 279 S HA -0.103 4.465 4.470 0.164 0.000 0.231 279 S C 1.035 175.684 174.600 0.082 0.000 1.005 279 S CA 0.622 58.866 58.200 0.075 0.000 0.949 279 S CB -0.506 62.697 63.200 0.004 0.000 0.774 279 S HN 0.645 nan 8.310 nan 0.000 0.510 280 Q N 0.296 120.144 119.800 0.081 0.000 2.280 280 Q HA 0.343 4.781 4.340 0.164 0.000 0.201 280 Q C 1.246 177.290 176.000 0.073 0.000 0.890 280 Q CA 0.251 56.093 55.803 0.065 0.000 0.947 280 Q CB 0.502 29.270 28.738 0.049 0.000 1.081 280 Q HN 0.766 nan 8.270 nan 0.000 0.502 281 G N 1.714 110.574 108.800 0.101 0.000 2.195 281 G HA2 -0.313 3.746 3.960 0.164 0.000 0.246 281 G HA3 -0.313 3.746 3.960 0.164 0.000 0.246 281 G C 0.058 175.009 174.900 0.085 0.000 0.984 281 G CA 0.211 45.362 45.100 0.086 0.000 0.633 281 G HN 0.411 nan 8.290 nan 0.000 0.525 282 E N 0.887 121.153 120.200 0.110 0.000 2.384 282 E HA 0.236 4.685 4.350 0.164 0.000 0.266 282 E C 0.748 177.410 176.600 0.102 0.000 1.012 282 E CA -0.592 55.872 56.400 0.106 0.000 0.901 282 E CB 0.240 30.022 29.700 0.135 0.000 0.967 282 E HN 0.356 nan 8.360 nan 0.000 0.435 283 R N 5.525 126.034 120.500 0.015 0.000 3.688 283 R HA 0.003 4.441 4.340 0.164 0.000 0.194 283 R C 0.783 177.018 176.300 -0.108 0.000 1.677 283 R CA -0.138 55.900 56.100 -0.103 0.000 1.351 283 R CB -0.644 29.598 30.300 -0.097 0.000 1.338 283 R HN 0.567 nan 8.270 nan 0.000 0.731 284 F N 0.975 120.987 119.950 0.104 0.000 2.225 284 F HA -0.251 4.375 4.527 0.165 0.000 0.302 284 F C 1.346 177.312 175.800 0.277 0.000 1.068 284 F CA 0.758 58.863 58.000 0.175 0.000 1.327 284 F CB -0.419 38.715 39.000 0.223 0.000 1.043 284 F HN 0.256 nan 8.300 nan 0.000 0.506 285 M N 0.757 120.342 119.600 -0.027 0.000 2.358 285 M HA -0.145 4.434 4.480 0.164 0.000 0.264 285 M C 2.072 178.470 176.300 0.164 0.000 1.064 285 M CA 1.221 56.605 55.300 0.140 0.000 1.093 285 M CB -1.273 31.259 32.600 -0.113 0.000 1.401 285 M HN 0.438 nan 8.290 nan 0.000 0.440 286 E N -0.281 119.969 120.200 0.083 0.000 2.208 286 E HA -0.148 4.301 4.350 0.164 0.000 0.193 286 E C 2.153 178.794 176.600 0.067 0.000 0.988 286 E CA 0.578 57.013 56.400 0.059 0.000 0.828 286 E CB 0.160 29.871 29.700 0.020 0.000 0.763 286 E HN 0.362 nan 8.360 nan 0.000 0.478 287 R N -0.902 119.642 120.500 0.075 0.000 2.090 287 R HA -0.121 4.317 4.340 0.164 0.000 0.228 287 R C 1.407 177.656 176.300 -0.086 0.000 1.110 287 R CA 1.228 57.303 56.100 -0.043 0.000 0.973 287 R CB 0.048 30.270 30.300 -0.131 0.000 0.869 287 R HN 0.195 nan 8.270 nan 0.000 0.440 288 Y N -0.409 119.951 120.300 0.100 0.000 2.201 288 Y HA 0.203 4.851 4.550 0.163 0.000 0.274 288 Y C 0.901 176.853 175.900 0.086 0.000 1.085 288 Y CA 0.658 58.818 58.100 0.101 0.000 1.079 288 Y CB -0.049 38.493 38.460 0.136 0.000 1.017 288 Y HN 0.016 nan 8.280 nan 0.000 0.480 289 A N 0.936 123.921 122.820 0.275 0.000 2.341 289 A HA 0.363 4.781 4.320 0.164 0.000 0.326 289 A C -2.171 175.488 177.584 0.125 0.000 1.402 289 A CA -1.438 50.708 52.037 0.182 0.000 0.957 289 A CB 0.031 19.138 19.000 0.178 0.000 1.151 289 A HN 0.149 nan 8.150 nan 0.000 0.533 290 P HA -0.082 nan 4.420 nan 0.000 0.218 290 P C 1.509 178.842 177.300 0.055 0.000 1.152 290 P CA 0.749 63.887 63.100 0.063 0.000 0.826 290 P CB 0.196 31.924 31.700 0.047 0.000 0.790 291 V N 0.461 120.415 119.914 0.065 0.000 2.239 291 V HA -0.113 4.105 4.120 0.164 0.000 0.242 291 V C 2.465 178.599 176.094 0.067 0.000 1.038 291 V CA 2.389 64.723 62.300 0.057 0.000 1.002 291 V CB -1.719 30.137 31.823 0.054 0.000 0.641 291 V HN 0.061 nan 8.190 nan 0.000 0.449 292 A N -1.783 121.101 122.820 0.107 0.000 2.123 292 A HA 0.077 4.496 4.320 0.164 0.000 0.214 292 A C 1.220 178.827 177.584 0.040 0.000 1.152 292 A CA 0.593 52.691 52.037 0.101 0.000 0.728 292 A CB -0.141 18.984 19.000 0.208 0.000 0.814 292 A HN 0.600 nan 8.150 nan 0.000 0.464 293 K N -1.155 119.271 120.400 0.043 0.000 1.987 293 K HA -0.259 4.159 4.320 0.164 0.000 0.206 293 K C 0.185 176.766 176.600 -0.031 0.000 1.587 293 K CA 1.558 57.850 56.287 0.008 0.000 0.589 293 K CB -1.208 31.283 32.500 -0.014 0.000 0.682 293 K HN 0.529 nan 8.250 nan 0.000 0.876 294 D N 0.556 120.909 120.400 -0.078 0.000 2.378 294 D HA 0.014 4.753 4.640 0.164 0.000 0.227 294 D C 1.007 177.231 176.300 -0.127 0.000 1.012 294 D CA 0.445 54.374 54.000 -0.118 0.000 0.905 294 D CB 0.028 40.733 40.800 -0.158 0.000 0.895 294 D HN 0.232 nan 8.370 nan 0.000 0.532 295 L N -0.178 120.979 121.223 -0.110 0.000 2.791 295 L HA 0.493 4.931 4.340 0.164 0.000 0.239 295 L C 0.728 177.498 176.870 -0.167 0.000 1.203 295 L CA -0.548 54.207 54.840 -0.142 0.000 1.002 295 L CB -0.621 41.375 42.059 -0.105 0.000 1.295 295 L HN 0.080 nan 8.230 nan 0.000 0.504 296 A N -1.255 121.458 122.820 -0.180 0.000 2.372 296 A HA 0.512 4.931 4.320 0.164 0.000 0.271 296 A C 0.678 177.974 177.584 -0.479 0.000 1.470 296 A CA -0.212 51.640 52.037 -0.308 0.000 0.827 296 A CB -0.175 18.739 19.000 -0.144 0.000 1.405 296 A HN 0.257 nan 8.150 nan 0.000 0.536 297 S N -0.645 114.664 115.700 -0.652 0.000 2.576 297 S HA 0.197 4.766 4.470 0.164 0.000 0.276 297 S C 1.512 175.953 174.600 -0.264 0.000 1.339 297 S CA -0.529 57.381 58.200 -0.483 0.000 1.039 297 S CB 0.590 63.539 63.200 -0.417 0.000 0.902 297 S HN 0.539 nan 8.310 nan 0.000 0.516 298 R N 1.832 122.205 120.500 -0.212 0.000 2.081 298 R HA -0.112 4.326 4.340 0.164 0.000 0.235 298 R C 1.794 178.022 176.300 -0.119 0.000 1.131 298 R CA 1.674 57.661 56.100 -0.188 0.000 0.960 298 R CB -0.557 29.637 30.300 -0.176 0.000 0.856 298 R HN 0.806 nan 8.270 nan 0.000 0.436 299 D N 0.407 120.764 120.400 -0.070 0.000 2.144 299 D HA -0.113 4.625 4.640 0.164 0.000 0.199 299 D C 1.827 178.076 176.300 -0.084 0.000 0.984 299 D CA 1.051 55.025 54.000 -0.042 0.000 0.834 299 D CB -0.308 40.502 40.800 0.016 0.000 0.955 299 D HN 0.067 nan 8.370 nan 0.000 0.465 300 V N 0.875 120.745 119.914 -0.074 0.000 2.407 300 V HA -0.155 4.064 4.120 0.164 0.000 0.245 300 V C 2.925 178.961 176.094 -0.096 0.000 1.041 300 V CA 0.802 63.070 62.300 -0.053 0.000 1.040 300 V CB -0.093 31.733 31.823 0.005 0.000 0.671 300 V HN 0.086 nan 8.190 nan 0.000 0.455 301 V N 1.187 121.032 119.914 -0.116 0.000 2.261 301 V HA -0.237 3.981 4.120 0.164 0.000 0.246 301 V C 2.793 178.825 176.094 -0.103 0.000 1.047 301 V CA 2.439 64.677 62.300 -0.104 0.000 1.015 301 V CB -0.887 30.859 31.823 -0.128 0.000 0.642 301 V HN 0.752 nan 8.190 nan 0.000 0.446 302 S N 0.558 116.185 115.700 -0.122 0.000 2.382 302 S HA -0.298 4.271 4.470 0.164 0.000 0.228 302 S C 2.045 176.532 174.600 -0.188 0.000 1.027 302 S CA 1.682 59.806 58.200 -0.127 0.000 0.991 302 S CB -0.559 62.575 63.200 -0.111 0.000 0.823 302 S HN 0.462 nan 8.310 nan 0.000 0.469 303 R N 1.585 121.950 120.500 -0.226 0.000 2.096 303 R HA -0.059 4.380 4.340 0.164 0.000 0.240 303 R C 2.431 178.647 176.300 -0.141 0.000 1.139 303 R CA 2.080 58.032 56.100 -0.246 0.000 0.952 303 R CB -0.858 29.314 30.300 -0.213 0.000 0.854 303 R HN 0.538 nan 8.270 nan 0.000 0.436 304 S N -0.154 115.361 115.700 -0.307 0.000 2.368 304 S HA -0.116 4.452 4.470 0.164 0.000 0.224 304 S C 1.875 176.150 174.600 -0.541 0.000 1.029 304 S CA 1.534 59.299 58.200 -0.725 0.000 0.988 304 S CB -0.175 62.372 63.200 -1.089 0.000 0.838 304 S HN 0.280 nan 8.310 nan 0.000 0.462 305 M N 1.352 120.757 119.600 -0.325 0.000 2.084 305 M HA -0.125 4.454 4.480 0.164 0.000 0.259 305 M C 2.378 178.538 176.300 -0.234 0.000 1.072 305 M CA 1.691 56.800 55.300 -0.318 0.000 1.107 305 M CB -1.418 31.127 32.600 -0.090 0.000 1.299 305 M HN 0.254 nan 8.290 nan 0.000 0.413 306 T N 0.965 115.446 114.554 -0.122 0.000 2.822 306 T HA -0.148 4.301 4.350 0.164 0.000 0.270 306 T C 1.654 176.353 174.700 -0.002 0.000 1.064 306 T CA 1.034 63.112 62.100 -0.036 0.000 1.131 306 T CB -0.279 68.593 68.868 0.006 0.000 0.858 306 T HN 0.131 nan 8.240 nan 0.000 0.483 307 L N 0.960 122.177 121.223 -0.009 0.000 2.162 307 L HA 0.141 4.580 4.340 0.164 0.000 0.205 307 L C 2.383 179.209 176.870 -0.073 0.000 1.086 307 L CA 1.453 56.278 54.840 -0.025 0.000 0.778 307 L CB -0.639 41.454 42.059 0.057 0.000 0.928 307 L HN 0.073 nan 8.230 nan 0.000 0.446 308 E N -0.267 119.845 120.200 -0.147 0.000 2.209 308 E HA -0.199 4.250 4.350 0.164 0.000 0.196 308 E C 2.218 178.728 176.600 -0.149 0.000 0.993 308 E CA 1.342 57.635 56.400 -0.180 0.000 0.819 308 E CB -0.065 29.376 29.700 -0.432 0.000 0.745 308 E HN 0.542 nan 8.360 nan 0.000 0.477 309 I N 0.416 120.902 120.570 -0.140 0.000 2.277 309 I HA -0.173 4.095 4.170 0.164 0.000 0.243 309 I C 2.268 178.331 176.117 -0.091 0.000 1.094 309 I CA 0.727 61.959 61.300 -0.115 0.000 1.393 309 I CB -0.187 37.756 38.000 -0.096 0.000 1.078 309 I HN -0.074 nan 8.210 nan 0.000 0.417 310 R N 1.001 121.450 120.500 -0.086 0.000 2.285 310 R HA -0.075 4.363 4.340 0.164 0.000 0.213 310 R C 1.211 177.463 176.300 -0.080 0.000 1.068 310 R CA 0.696 56.745 56.100 -0.085 0.000 1.004 310 R CB -0.253 29.983 30.300 -0.106 0.000 0.873 310 R HN 0.487 nan 8.270 nan 0.000 0.467 311 E N -0.215 119.940 120.200 -0.077 0.000 2.479 311 E HA 0.080 4.529 4.350 0.164 0.000 0.193 311 E C 0.730 177.295 176.600 -0.057 0.000 1.049 311 E CA 0.261 56.623 56.400 -0.063 0.000 0.870 311 E CB 0.760 30.429 29.700 -0.052 0.000 0.944 311 E HN 0.500 nan 8.360 nan 0.000 0.492 312 G N 2.114 110.875 108.800 -0.065 0.000 2.175 312 G HA2 -0.312 3.747 3.960 0.164 0.000 0.244 312 G HA3 -0.312 3.747 3.960 0.164 0.000 0.244 312 G C 0.801 175.662 174.900 -0.064 0.000 0.982 312 G CA -0.035 45.029 45.100 -0.060 0.000 0.641 312 G HN 0.166 nan 8.290 nan 0.000 0.527 313 R N 0.973 121.429 120.500 -0.073 0.000 2.752 313 R HA 0.447 4.885 4.340 0.164 0.000 0.279 313 R C 1.540 177.777 176.300 -0.105 0.000 1.212 313 R CA 0.540 56.598 56.100 -0.070 0.000 1.169 313 R CB 0.121 30.388 30.300 -0.055 0.000 1.286 313 R HN 0.434 nan 8.270 nan 0.000 0.564 314 G N -1.249 107.472 108.800 -0.133 0.000 2.527 314 G HA2 0.045 4.103 3.960 0.164 0.000 0.248 314 G HA3 0.045 4.103 3.960 0.164 0.000 0.248 314 G C 0.572 175.320 174.900 -0.254 0.000 1.231 314 G CA -0.644 44.333 45.100 -0.204 0.000 0.838 314 G HN 0.354 nan 8.290 nan 0.000 0.570 315 C N 1.026 120.071 119.300 -0.426 0.000 2.611 315 C HA 0.337 4.895 4.460 0.164 0.000 0.282 315 C C 2.041 176.712 174.990 -0.532 0.000 1.321 315 C CA 0.366 59.112 59.018 -0.452 0.000 1.747 315 C CB -0.646 26.728 27.740 -0.610 0.000 2.124 315 C HN 0.857 nan 8.230 nan 0.000 0.531 316 G N 1.356 109.561 108.800 -0.992 0.000 2.588 316 G HA2 0.323 4.382 3.960 0.164 0.000 0.278 316 G HA3 0.323 4.382 3.960 0.164 0.000 0.278 316 G C -1.487 173.246 174.900 -0.279 0.000 1.307 316 G CA -0.249 44.456 45.100 -0.659 0.000 1.016 316 G HN 0.141 nan 8.290 nan 0.000 0.503 317 P HA 0.010 nan 4.420 nan 0.000 0.221 317 P C 1.239 178.501 177.300 -0.063 0.000 1.150 317 P CA 0.879 63.943 63.100 -0.059 0.000 0.800 317 P CB 0.365 32.066 31.700 0.001 0.000 0.787 318 E N 0.060 120.213 120.200 -0.078 0.000 2.489 318 E HA 0.004 4.452 4.350 0.164 0.000 0.193 318 E C -0.080 176.454 176.600 -0.110 0.000 1.057 318 E CA 0.062 56.432 56.400 -0.049 0.000 0.866 318 E CB -0.832 28.888 29.700 0.033 0.000 0.916 318 E HN -0.054 nan 8.360 nan 0.000 0.500 319 K N 1.132 121.408 120.400 -0.206 0.000 4.007 319 K HA -0.195 4.223 4.320 0.164 0.000 0.279 319 K C -0.721 175.745 176.600 -0.224 0.000 0.919 319 K CA 0.800 56.942 56.287 -0.241 0.000 0.800 319 K CB -1.244 31.168 32.500 -0.147 0.000 1.572 319 K HN 0.369 nan 8.250 nan 0.000 0.443 320 D N -1.689 118.519 120.400 -0.320 0.000 2.490 320 D HA -0.009 4.730 4.640 0.164 0.000 0.246 320 D C 0.633 176.864 176.300 -0.115 0.000 1.196 320 D CA 0.269 54.182 54.000 -0.145 0.000 0.812 320 D CB 0.059 40.874 40.800 0.026 0.000 1.191 320 D HN 0.666 nan 8.370 nan 0.000 0.531 321 H N -1.521 117.411 119.070 -0.230 0.000 2.995 321 H HA 0.811 5.465 4.556 0.164 0.000 0.305 321 H C -1.068 174.110 175.328 -0.249 0.000 1.510 321 H CA -1.134 54.782 56.048 -0.220 0.000 1.376 321 H CB 1.644 31.203 29.762 -0.339 0.000 1.918 321 H HN -0.190 nan 8.280 nan 0.000 0.709 322 V N 0.026 119.986 119.914 0.078 0.000 3.078 322 V HA 0.222 4.441 4.120 0.164 0.000 0.311 322 V C -1.345 174.758 176.094 0.015 0.000 1.138 322 V CA -0.830 61.484 62.300 0.024 0.000 1.007 322 V CB 2.540 34.428 31.823 0.110 0.000 1.045 322 V HN 0.684 nan 8.190 nan 0.000 0.432 323 Y N 2.575 122.987 120.300 0.186 0.000 2.326 323 Y HA 0.507 5.155 4.550 0.164 0.000 0.337 323 Y C 0.148 176.110 175.900 0.102 0.000 1.023 323 Y CA -0.431 57.740 58.100 0.119 0.000 1.143 323 Y CB 1.535 40.057 38.460 0.103 0.000 1.183 323 Y HN 0.349 nan 8.280 nan 0.000 0.485 324 L N 5.208 126.586 121.223 0.258 0.000 2.265 324 L HA 0.339 4.777 4.340 0.164 0.000 0.289 324 L C -0.677 176.272 176.870 0.133 0.000 1.033 324 L CA -0.405 54.527 54.840 0.154 0.000 0.814 324 L CB 1.082 43.205 42.059 0.105 0.000 1.203 324 L HN 0.674 nan 8.230 nan 0.000 0.423 325 Q N 4.215 124.088 119.800 0.121 0.000 2.290 325 Q HA 0.374 4.813 4.340 0.164 0.000 0.259 325 Q C -0.302 175.754 176.000 0.093 0.000 0.941 325 Q CA -0.446 55.429 55.803 0.120 0.000 0.912 325 Q CB 1.589 30.423 28.738 0.160 0.000 1.244 325 Q HN 0.820 nan 8.270 nan 0.000 0.441 326 L N 2.577 123.811 121.223 0.019 0.000 2.781 326 L HA 0.107 4.546 4.340 0.164 0.000 0.245 326 L C 1.637 178.389 176.870 -0.196 0.000 1.118 326 L CA -0.062 54.695 54.840 -0.138 0.000 0.918 326 L CB -0.166 41.843 42.059 -0.082 0.000 1.246 326 L HN 0.822 nan 8.230 nan 0.000 0.526 327 H N 1.865 120.876 119.070 -0.097 0.000 2.337 327 H HA -0.325 4.329 4.556 0.164 0.000 0.288 327 H C 2.320 177.617 175.328 -0.052 0.000 1.117 327 H CA 2.774 58.793 56.048 -0.047 0.000 1.205 327 H CB -0.141 29.626 29.762 0.009 0.000 1.353 327 H HN 0.533 nan 8.280 nan 0.000 0.480 328 H N -0.657 118.280 119.070 -0.221 0.000 2.470 328 H HA 0.037 4.691 4.556 0.164 0.000 0.289 328 H C 0.585 175.813 175.328 -0.167 0.000 1.033 328 H CA 0.182 56.074 56.048 -0.261 0.000 1.331 328 H CB -0.371 29.364 29.762 -0.046 0.000 1.414 328 H HN 0.223 nan 8.280 nan 0.000 0.545 329 L N 3.038 123.961 121.223 -0.500 0.000 2.456 329 L HA 0.196 4.635 4.340 0.164 0.000 0.272 329 L C -1.984 174.789 176.870 -0.163 0.000 1.189 329 L CA -1.930 52.752 54.840 -0.264 0.000 0.846 329 L CB 0.135 42.026 42.059 -0.279 0.000 1.111 329 L HN 0.092 nan 8.230 nan 0.000 0.475 330 P HA 0.113 nan 4.420 nan 0.000 0.268 330 P C -1.896 175.361 177.300 -0.071 0.000 1.204 330 P CA -0.968 62.088 63.100 -0.073 0.000 0.768 330 P CB 0.110 31.784 31.700 -0.044 0.000 0.842 331 P HA -0.236 nan 4.420 nan 0.000 0.216 331 P C 1.424 178.698 177.300 -0.044 0.000 1.150 331 P CA 1.479 64.547 63.100 -0.053 0.000 0.843 331 P CB -0.185 31.489 31.700 -0.043 0.000 0.787 332 E N 0.334 120.510 120.200 -0.040 0.000 2.153 332 E HA -0.255 4.194 4.350 0.164 0.000 0.194 332 E C 2.022 178.598 176.600 -0.042 0.000 0.988 332 E CA 1.164 57.541 56.400 -0.037 0.000 0.811 332 E CB -1.004 28.676 29.700 -0.034 0.000 0.746 332 E HN 0.375 nan 8.360 nan 0.000 0.466 333 Q N 0.753 120.527 119.800 -0.042 0.000 2.079 333 Q HA -0.085 4.354 4.340 0.164 0.000 0.200 333 Q C 2.513 178.492 176.000 -0.035 0.000 0.974 333 Q CA 1.113 56.892 55.803 -0.039 0.000 0.840 333 Q CB -0.026 28.691 28.738 -0.034 0.000 0.898 333 Q HN 0.364 nan 8.270 nan 0.000 0.430 334 L N -0.032 121.166 121.223 -0.040 0.000 2.093 334 L HA -0.096 4.342 4.340 0.164 0.000 0.208 334 L C 2.550 179.405 176.870 -0.025 0.000 1.085 334 L CA 0.907 55.728 54.840 -0.032 0.000 0.755 334 L CB -0.614 41.422 42.059 -0.040 0.000 0.904 334 L HN 0.201 nan 8.230 nan 0.000 0.435 335 A N -0.071 122.731 122.820 -0.030 0.000 1.873 335 A HA -0.107 4.312 4.320 0.164 0.000 0.215 335 A C 2.308 179.873 177.584 -0.031 0.000 1.186 335 A CA 1.907 53.927 52.037 -0.028 0.000 0.616 335 A CB -0.686 18.296 19.000 -0.030 0.000 0.823 335 A HN 0.181 nan 8.150 nan 0.000 0.442 336 V N -0.422 119.467 119.914 -0.041 0.000 2.500 336 V HA -0.075 4.143 4.120 0.164 0.000 0.243 336 V C 2.622 178.687 176.094 -0.048 0.000 1.039 336 V CA 1.499 63.766 62.300 -0.054 0.000 1.053 336 V CB -0.684 31.090 31.823 -0.083 0.000 0.695 336 V HN 0.399 nan 8.190 nan 0.000 0.463 337 R N 0.272 120.750 120.500 -0.036 0.000 2.066 337 R HA 0.242 4.680 4.340 0.164 0.000 0.224 337 R C 1.085 177.403 176.300 0.031 0.000 1.122 337 R CA 0.882 56.983 56.100 0.002 0.000 0.974 337 R CB -0.293 30.022 30.300 0.025 0.000 0.871 337 R HN 0.389 nan 8.270 nan 0.000 0.435 338 L N 2.133 123.365 121.223 0.016 0.000 3.083 338 L HA 0.273 4.712 4.340 0.164 0.000 0.286 338 L C -1.741 175.133 176.870 0.007 0.000 1.307 338 L CA -1.068 53.785 54.840 0.021 0.000 0.897 338 L CB 1.427 43.499 42.059 0.022 0.000 1.306 338 L HN -0.058 nan 8.230 nan 0.000 0.569 339 P HA -0.065 nan 4.420 nan 0.000 0.220 339 P C 1.619 178.916 177.300 -0.005 0.000 1.152 339 P CA 1.092 64.187 63.100 -0.008 0.000 0.812 339 P CB 0.388 32.077 31.700 -0.018 0.000 0.792 340 G N 1.398 110.195 108.800 -0.004 0.000 2.418 340 G HA2 -0.226 3.832 3.960 0.164 0.000 0.217 340 G HA3 -0.226 3.832 3.960 0.164 0.000 0.217 340 G C 1.538 176.447 174.900 0.016 0.000 1.158 340 G CA 1.099 46.196 45.100 -0.005 0.000 0.771 340 G HN 0.423 nan 8.290 nan 0.000 0.545 341 I N -2.033 118.550 120.570 0.021 0.000 2.716 341 I HA 0.153 4.422 4.170 0.164 0.000 0.259 341 I C 2.509 178.648 176.117 0.037 0.000 1.172 341 I CA 1.254 62.572 61.300 0.031 0.000 1.478 341 I CB -0.232 37.783 38.000 0.025 0.000 1.104 341 I HN -0.071 nan 8.210 nan 0.000 0.439 342 S N 0.789 116.504 115.700 0.024 0.000 2.400 342 S HA -0.166 4.402 4.470 0.164 0.000 0.232 342 S C 1.943 176.559 174.600 0.027 0.000 1.025 342 S CA 1.645 59.857 58.200 0.020 0.000 0.993 342 S CB -0.341 62.863 63.200 0.006 0.000 0.808 342 S HN 0.576 nan 8.310 nan 0.000 0.478 343 E N 0.240 120.456 120.200 0.027 0.000 2.051 343 E HA -0.092 4.357 4.350 0.164 0.000 0.189 343 E C 2.342 178.981 176.600 0.065 0.000 0.979 343 E CA 1.561 57.978 56.400 0.029 0.000 0.803 343 E CB -0.176 29.533 29.700 0.016 0.000 0.761 343 E HN 0.668 nan 8.360 nan 0.000 0.451 344 T N -0.784 113.836 114.554 0.110 0.000 2.995 344 T HA 0.069 4.518 4.350 0.164 0.000 0.269 344 T C 1.986 176.842 174.700 0.261 0.000 1.091 344 T CA 0.765 63.008 62.100 0.239 0.000 1.128 344 T CB 0.005 69.014 68.868 0.235 0.000 0.891 344 T HN 0.105 nan 8.240 nan 0.000 0.492 345 A N 1.451 124.355 122.820 0.141 0.000 1.930 345 A HA 0.131 4.550 4.320 0.164 0.000 0.217 345 A C 2.285 179.932 177.584 0.106 0.000 1.175 345 A CA 1.701 53.809 52.037 0.118 0.000 0.627 345 A CB -0.655 18.390 19.000 0.074 0.000 0.815 345 A HN 0.454 nan 8.150 nan 0.000 0.443 346 M N -0.336 119.306 119.600 0.070 0.000 2.236 346 M HA 0.072 4.651 4.480 0.164 0.000 0.266 346 M C 1.617 177.917 176.300 0.001 0.000 1.070 346 M CA 1.264 56.584 55.300 0.033 0.000 1.137 346 M CB -0.311 32.297 32.600 0.012 0.000 1.378 346 M HN 0.297 nan 8.290 nan 0.000 0.426 347 I N -0.585 119.970 120.570 -0.024 0.000 2.202 347 I HA -0.241 4.028 4.170 0.164 0.000 0.242 347 I C 1.925 177.843 176.117 -0.332 0.000 1.091 347 I CA 1.773 62.941 61.300 -0.219 0.000 1.368 347 I CB -1.206 36.592 38.000 -0.337 0.000 1.058 347 I HN 0.234 nan 8.210 nan 0.000 0.410 348 F N 0.260 120.220 119.950 0.017 0.000 2.383 348 F HA 0.216 4.842 4.527 0.165 0.000 0.287 348 F C 2.349 178.168 175.800 0.030 0.000 1.069 348 F CA 0.775 58.787 58.000 0.020 0.000 1.402 348 F CB -0.471 38.538 39.000 0.015 0.000 1.116 348 F HN -0.093 nan 8.300 nan 0.000 0.549 349 A N -0.385 122.562 122.820 0.212 0.000 2.303 349 A HA 0.469 4.887 4.320 0.164 0.000 0.217 349 A C 1.785 179.429 177.584 0.099 0.000 1.205 349 A CA 0.603 52.728 52.037 0.147 0.000 0.875 349 A CB -0.914 18.166 19.000 0.133 0.000 0.910 349 A HN 0.526 nan 8.150 nan 0.000 0.501 350 G N -0.567 108.276 108.800 0.072 0.000 2.249 350 G HA2 -0.170 3.888 3.960 0.164 0.000 0.273 350 G HA3 -0.170 3.888 3.960 0.164 0.000 0.273 350 G C 0.016 174.943 174.900 0.044 0.000 1.036 350 G CA 0.415 45.541 45.100 0.043 0.000 0.824 350 G HN 0.828 nan 8.290 nan 0.000 0.504 351 V N 0.628 120.573 119.914 0.052 0.000 2.435 351 V HA 0.463 4.682 4.120 0.164 0.000 0.290 351 V C -0.162 175.952 176.094 0.033 0.000 1.030 351 V CA -0.408 61.919 62.300 0.045 0.000 0.881 351 V CB 1.876 33.733 31.823 0.057 0.000 0.983 351 V HN 0.422 nan 8.190 nan 0.000 0.445 352 D N 3.452 123.866 120.400 0.024 0.000 2.441 352 D HA 0.235 4.974 4.640 0.164 0.000 0.221 352 D C 1.185 177.497 176.300 0.021 0.000 1.156 352 D CA -0.537 53.474 54.000 0.019 0.000 0.896 352 D CB 1.194 42.003 40.800 0.015 0.000 1.028 352 D HN 0.317 nan 8.370 nan 0.000 0.509 353 V N 0.614 120.540 119.914 0.020 0.000 2.428 353 V HA -0.348 3.871 4.120 0.164 0.000 0.255 353 V C 2.074 178.175 176.094 0.012 0.000 1.080 353 V CA 2.237 64.547 62.300 0.016 0.000 1.083 353 V CB -1.236 30.591 31.823 0.008 0.000 0.665 353 V HN 0.610 nan 8.190 nan 0.000 0.461 354 T N -1.862 112.695 114.554 0.005 0.000 3.051 354 T HA -0.058 4.391 4.350 0.164 0.000 0.269 354 T C 1.689 176.414 174.700 0.041 0.000 1.127 354 T CA 1.517 63.615 62.100 -0.005 0.000 1.107 354 T CB -0.200 68.660 68.868 -0.013 0.000 0.898 354 T HN 0.564 nan 8.240 nan 0.000 0.517 355 K N -0.426 120.015 120.400 0.069 0.000 2.424 355 K HA 0.290 4.709 4.320 0.164 0.000 0.200 355 K C 0.334 176.981 176.600 0.079 0.000 1.279 355 K CA 0.361 56.712 56.287 0.107 0.000 0.918 355 K CB 0.771 33.301 32.500 0.051 0.000 1.287 355 K HN 0.258 nan 8.250 nan 0.000 0.502 356 E N 1.084 121.298 120.200 0.024 0.000 2.299 356 E HA 0.413 4.861 4.350 0.164 0.000 0.265 356 E C -2.631 173.946 176.600 -0.038 0.000 0.911 356 E CA -2.287 54.086 56.400 -0.044 0.000 0.789 356 E CB 1.848 31.518 29.700 -0.050 0.000 1.246 356 E HN -0.101 nan 8.360 nan 0.000 0.427 357 P HA 0.287 nan 4.420 nan 0.000 0.286 357 P C -0.279 177.054 177.300 0.056 0.000 1.261 357 P CA -0.553 62.507 63.100 -0.067 0.000 0.821 357 P CB 0.662 32.238 31.700 -0.207 0.000 1.013 358 I N 3.654 124.306 120.570 0.135 0.000 2.496 358 I HA 0.149 4.418 4.170 0.164 0.000 0.285 358 I C -2.010 174.235 176.117 0.214 0.000 1.080 358 I CA -2.702 58.689 61.300 0.152 0.000 1.404 358 I CB 0.210 38.267 38.000 0.095 0.000 1.403 358 I HN 0.141 nan 8.210 nan 0.000 0.539 359 P HA 0.155 nan 4.420 nan 0.000 0.274 359 P C -0.422 176.799 177.300 -0.132 0.000 1.291 359 P CA 0.045 62.970 63.100 -0.292 0.000 0.815 359 P CB 0.658 31.886 31.700 -0.787 0.000 0.897 360 V N 2.456 122.353 119.914 -0.029 0.000 3.019 360 V HA 0.828 5.047 4.120 0.164 0.000 0.317 360 V C -0.647 175.508 176.094 0.101 0.000 1.094 360 V CA -1.266 61.070 62.300 0.059 0.000 1.000 360 V CB 2.072 33.947 31.823 0.086 0.000 1.060 360 V HN 0.346 nan 8.190 nan 0.000 0.443 361 L N 1.737 123.032 121.223 0.119 0.000 2.545 361 L HA 0.729 5.168 4.340 0.164 0.000 0.258 361 L C -3.020 173.923 176.870 0.121 0.000 0.942 361 L CA -1.449 53.470 54.840 0.132 0.000 0.855 361 L CB 2.493 44.670 42.059 0.196 0.000 1.374 361 L HN 0.514 nan 8.230 nan 0.000 0.411 362 P HA 0.236 nan 4.420 nan 0.000 0.260 362 P C -1.270 176.172 177.300 0.237 0.000 1.185 362 P CA 0.290 63.468 63.100 0.130 0.000 0.763 362 P CB 0.280 31.988 31.700 0.012 0.000 0.776 363 T N -0.479 114.238 114.554 0.272 0.000 2.916 363 T HA 0.363 4.811 4.350 0.164 0.000 0.305 363 T C -0.263 174.451 174.700 0.023 0.000 1.119 363 T CA -0.912 61.308 62.100 0.199 0.000 1.008 363 T CB 0.577 69.493 68.868 0.080 0.000 1.129 363 T HN -0.048 nan 8.240 nan 0.000 0.480 364 V N 2.785 122.511 119.914 -0.314 0.000 2.720 364 V HA 0.148 4.367 4.120 0.164 0.000 0.307 364 V C 1.050 177.009 176.094 -0.225 0.000 1.071 364 V CA 0.961 62.858 62.300 -0.671 0.000 1.199 364 V CB 0.287 31.584 31.823 -0.876 0.000 0.900 364 V HN 1.176 nan 8.190 nan 0.000 0.494 365 H N 3.807 122.701 119.070 -0.293 0.000 1.837 365 H HA 0.294 4.949 4.556 0.164 0.000 0.168 365 H C -0.526 174.788 175.328 -0.022 0.000 0.966 365 H CA 0.211 56.210 56.048 -0.081 0.000 1.037 365 H CB 0.491 30.284 29.762 0.051 0.000 1.008 365 H HN 0.548 nan 8.280 nan 0.000 0.340 366 Y N 0.878 121.039 120.300 -0.231 0.000 2.512 366 Y HA 0.436 5.086 4.550 0.166 0.000 0.348 366 Y C -1.525 174.234 175.900 -0.234 0.000 0.990 366 Y CA -1.154 56.784 58.100 -0.271 0.000 1.033 366 Y CB 1.598 39.959 38.460 -0.164 0.000 1.259 366 Y HN 0.206 nan 8.280 nan 0.000 0.461 367 N N 6.694 124.796 118.700 -0.997 0.000 2.621 367 N HA 0.180 5.018 4.740 0.164 0.000 0.237 367 N C 0.782 175.890 175.510 -0.670 0.000 0.997 367 N CA -0.479 52.140 53.050 -0.718 0.000 0.918 367 N CB 0.938 38.959 38.487 -0.778 0.000 1.122 367 N HN 0.627 nan 8.380 nan 0.000 0.510 368 M N -0.427 119.076 119.600 -0.163 0.000 2.159 368 M HA 0.059 4.638 4.480 0.164 0.000 0.263 368 M C 1.127 177.487 176.300 0.099 0.000 1.063 368 M CA 0.802 56.189 55.300 0.144 0.000 1.110 368 M CB -1.177 31.596 32.600 0.288 0.000 1.374 368 M HN 0.309 nan 8.290 nan 0.000 0.411 369 G N -0.087 108.783 108.800 0.116 0.000 2.667 369 G HA2 0.447 4.506 3.960 0.164 0.000 0.250 369 G HA3 0.447 4.506 3.960 0.164 0.000 0.250 369 G C 0.301 175.246 174.900 0.075 0.000 1.212 369 G CA 0.191 45.370 45.100 0.131 0.000 0.874 369 G HN 0.672 nan 8.290 nan 0.000 0.561 370 G N -0.969 107.860 108.800 0.049 0.000 2.579 370 G HA2 0.222 4.280 3.960 0.164 0.000 0.080 370 G HA3 0.222 4.280 3.960 0.164 0.000 0.080 370 G C -1.012 173.860 174.900 -0.045 0.000 1.040 370 G CA -0.590 44.518 45.100 0.014 0.000 1.118 370 G HN 0.778 nan 8.290 nan 0.000 0.485 371 I N 2.990 123.520 120.570 -0.068 0.000 2.312 371 I HA 0.348 4.617 4.170 0.164 0.000 0.290 371 I C -2.321 173.724 176.117 -0.119 0.000 1.008 371 I CA -1.895 59.347 61.300 -0.095 0.000 1.226 371 I CB 2.119 40.067 38.000 -0.087 0.000 1.371 371 I HN 0.046 nan 8.210 nan 0.000 0.468 372 P HA -0.025 nan 4.420 nan 0.000 0.261 372 P C -0.740 176.471 177.300 -0.148 0.000 1.173 372 P CA 0.599 63.610 63.100 -0.149 0.000 0.760 372 P CB 0.407 32.030 31.700 -0.128 0.000 0.783 373 T N 2.440 116.896 114.554 -0.164 0.000 2.956 373 T HA 0.232 4.681 4.350 0.164 0.000 0.312 373 T C -0.159 174.451 174.700 -0.149 0.000 1.151 373 T CA -0.717 61.281 62.100 -0.171 0.000 1.024 373 T CB 1.142 69.886 68.868 -0.206 0.000 1.140 373 T HN 0.245 nan 8.240 nan 0.000 0.473 374 N N 0.348 118.958 118.700 -0.150 0.000 2.307 374 N HA 0.057 4.896 4.740 0.164 0.000 0.230 374 N C 1.244 176.693 175.510 -0.102 0.000 1.297 374 N CA 0.003 52.970 53.050 -0.139 0.000 0.884 374 N CB 0.462 38.800 38.487 -0.248 0.000 1.115 374 N HN 0.807 nan 8.380 nan 0.000 0.436 375 Y N 0.284 120.553 120.300 -0.052 0.000 2.384 375 Y HA -0.093 4.557 4.550 0.167 0.000 0.289 375 Y C 1.493 177.330 175.900 -0.105 0.000 1.152 375 Y CA 1.061 59.150 58.100 -0.017 0.000 1.258 375 Y CB -0.086 38.339 38.460 -0.058 0.000 0.979 375 Y HN 0.391 nan 8.280 nan 0.000 0.549 376 K N -0.140 119.804 120.400 -0.761 0.000 2.137 376 K HA 0.220 4.638 4.320 0.164 0.000 0.202 376 K C 1.544 178.068 176.600 -0.126 0.000 1.052 376 K CA 1.011 56.952 56.287 -0.576 0.000 0.961 376 K CB -0.081 32.046 32.500 -0.621 0.000 0.741 376 K HN 0.588 nan 8.250 nan 0.000 0.452 377 G N 0.561 109.315 108.800 -0.077 0.000 2.425 377 G HA2 -0.171 3.887 3.960 0.164 0.000 0.177 377 G HA3 -0.171 3.887 3.960 0.164 0.000 0.177 377 G C -0.465 174.430 174.900 -0.008 0.000 0.999 377 G CA -0.610 44.531 45.100 0.068 0.000 0.723 377 G HN 0.197 nan 8.290 nan 0.000 0.491 378 Q N 0.872 120.536 119.800 -0.227 0.000 2.332 378 Q HA 0.509 4.948 4.340 0.164 0.000 0.263 378 Q C 0.386 176.185 176.000 -0.336 0.000 0.979 378 Q CA -0.257 55.228 55.803 -0.530 0.000 0.885 378 Q CB 2.190 30.638 28.738 -0.482 0.000 1.218 378 Q HN 0.147 nan 8.270 nan 0.000 0.405 379 V N 4.620 124.328 119.914 -0.343 0.000 2.555 379 V HA 0.107 4.325 4.120 0.164 0.000 0.286 379 V C 0.140 176.131 176.094 -0.171 0.000 1.044 379 V CA -0.034 62.141 62.300 -0.209 0.000 1.026 379 V CB 0.233 31.955 31.823 -0.168 0.000 0.981 379 V HN 0.574 nan 8.190 nan 0.000 0.480 380 L N 6.213 127.360 121.223 -0.126 0.000 2.322 380 L HA 0.681 5.120 4.340 0.164 0.000 0.279 380 L C 0.363 177.206 176.870 -0.046 0.000 1.036 380 L CA -0.717 54.074 54.840 -0.082 0.000 0.807 380 L CB 1.455 43.478 42.059 -0.061 0.000 1.226 380 L HN 0.745 nan 8.230 nan 0.000 0.433 381 R N -0.358 120.135 120.500 -0.012 0.000 2.797 381 R HA 0.565 5.004 4.340 0.164 0.000 0.251 381 R C -0.970 175.399 176.300 0.116 0.000 1.107 381 R CA -0.971 55.157 56.100 0.048 0.000 1.084 381 R CB 1.025 31.350 30.300 0.041 0.000 1.205 381 R HN 0.457 nan 8.270 nan 0.000 0.515 382 H N 0.042 119.154 119.070 0.069 0.000 2.638 382 H HA 0.453 5.107 4.556 0.164 0.000 0.317 382 H C -1.565 173.795 175.328 0.054 0.000 1.006 382 H CA -0.522 55.569 56.048 0.072 0.000 1.222 382 H CB 1.272 31.108 29.762 0.123 0.000 1.419 382 H HN 0.340 nan 8.280 nan 0.000 0.489 383 V N 6.269 126.012 119.914 -0.284 0.000 2.483 383 V HA 0.171 4.390 4.120 0.164 0.000 0.297 383 V C 0.528 176.455 176.094 -0.278 0.000 1.027 383 V CA -0.858 61.319 62.300 -0.205 0.000 0.855 383 V CB 1.362 33.120 31.823 -0.108 0.000 0.995 383 V HN 1.156 nan 8.190 nan 0.000 0.424 384 N N 3.757 122.333 118.700 -0.206 0.000 2.721 384 N HA -0.230 4.608 4.740 0.164 0.000 0.249 384 N C 1.072 176.462 175.510 -0.200 0.000 1.072 384 N CA 0.743 53.700 53.050 -0.155 0.000 0.710 384 N CB -0.528 37.894 38.487 -0.108 0.000 0.993 384 N HN 1.502 nan 8.380 nan 0.000 0.547 385 G N -0.966 107.636 108.800 -0.330 0.000 2.168 385 G HA2 -0.335 3.723 3.960 0.164 0.000 0.263 385 G HA3 -0.335 3.723 3.960 0.164 0.000 0.263 385 G C -0.143 174.574 174.900 -0.305 0.000 0.977 385 G CA 1.023 45.975 45.100 -0.246 0.000 0.659 385 G HN 0.618 nan 8.290 nan 0.000 0.533 386 Q N -0.151 119.396 119.800 -0.421 0.000 2.387 386 Q HA 0.527 4.966 4.340 0.164 0.000 0.273 386 Q C -1.254 174.652 176.000 -0.157 0.000 1.089 386 Q CA -1.072 54.614 55.803 -0.196 0.000 0.824 386 Q CB 1.414 30.075 28.738 -0.129 0.000 1.367 386 Q HN 0.180 nan 8.270 nan 0.000 0.443 387 D N 2.068 122.451 120.400 -0.028 0.000 2.350 387 D HA 0.112 4.851 4.640 0.164 0.000 0.249 387 D C -0.810 175.474 176.300 -0.027 0.000 1.119 387 D CA 0.379 54.385 54.000 0.009 0.000 0.886 387 D CB 0.760 41.580 40.800 0.033 0.000 1.195 387 D HN 0.241 nan 8.370 nan 0.000 0.437 388 Q N 1.407 121.189 119.800 -0.029 0.000 2.289 388 Q HA 0.395 4.833 4.340 0.164 0.000 0.270 388 Q C -1.583 174.382 176.000 -0.058 0.000 1.038 388 Q CA -0.826 54.950 55.803 -0.045 0.000 0.812 388 Q CB 1.757 30.466 28.738 -0.048 0.000 1.300 388 Q HN 0.206 nan 8.270 nan 0.000 0.427 389 V N 3.469 123.338 119.914 -0.076 0.000 2.555 389 V HA 0.146 4.365 4.120 0.164 0.000 0.286 389 V C 0.077 176.106 176.094 -0.108 0.000 1.044 389 V CA -0.374 61.858 62.300 -0.114 0.000 1.026 389 V CB 1.225 32.968 31.823 -0.134 0.000 0.981 389 V HN 0.580 nan 8.190 nan 0.000 0.480 390 V N 8.261 128.097 119.914 -0.130 0.000 2.427 390 V HA 0.187 4.405 4.120 0.164 0.000 0.268 390 V C -2.032 173.980 176.094 -0.137 0.000 1.046 390 V CA -1.489 60.744 62.300 -0.112 0.000 0.970 390 V CB 0.927 32.688 31.823 -0.104 0.000 1.001 390 V HN 0.792 nan 8.190 nan 0.000 0.476 391 P HA 0.225 nan 4.420 nan 0.000 0.267 391 P C 0.957 178.219 177.300 -0.063 0.000 1.209 391 P CA 1.104 64.158 63.100 -0.076 0.000 0.763 391 P CB 0.664 32.339 31.700 -0.042 0.000 0.816 392 G N 1.827 110.599 108.800 -0.046 0.000 2.179 392 G HA2 -0.246 3.813 3.960 0.164 0.000 0.260 392 G HA3 -0.246 3.813 3.960 0.164 0.000 0.260 392 G C -0.327 174.587 174.900 0.023 0.000 0.977 392 G CA -0.250 44.861 45.100 0.018 0.000 0.641 392 G HN 0.537 nan 8.290 nan 0.000 0.533 393 L N 0.469 121.630 121.223 -0.104 0.000 2.333 393 L HA 0.857 5.296 4.340 0.164 0.000 0.280 393 L C -0.611 176.105 176.870 -0.257 0.000 1.004 393 L CA -1.422 53.359 54.840 -0.098 0.000 0.820 393 L CB 1.139 43.133 42.059 -0.108 0.000 1.247 393 L HN 0.125 nan 8.230 nan 0.000 0.416 394 Y N 2.819 123.063 120.300 -0.093 0.000 2.602 394 Y HA 0.876 5.524 4.550 0.164 0.000 0.342 394 Y C -0.108 175.736 175.900 -0.093 0.000 1.029 394 Y CA -0.784 57.256 58.100 -0.099 0.000 1.080 394 Y CB 2.345 40.741 38.460 -0.108 0.000 1.284 394 Y HN 0.620 nan 8.280 nan 0.000 0.485 395 A N 0.878 123.739 122.820 0.067 0.000 2.513 395 A HA 0.754 5.172 4.320 0.164 0.000 0.296 395 A C -1.321 176.257 177.584 -0.011 0.000 1.052 395 A CA -0.693 51.344 52.037 0.001 0.000 0.714 395 A CB 0.174 19.146 19.000 -0.046 0.000 1.279 395 A HN 1.062 nan 8.150 nan 0.000 0.397 396 C N 0.379 119.680 119.300 0.002 0.000 2.994 396 C HA 1.048 5.606 4.460 0.164 0.000 0.305 396 C C 0.819 175.833 174.990 0.041 0.000 1.251 396 C CA 0.035 59.066 59.018 0.023 0.000 1.478 396 C CB 0.889 28.693 27.740 0.107 0.000 1.922 396 C HN 2.999 nan 8.230 nan 0.000 0.472 397 G N 1.095 109.943 108.800 0.081 0.000 2.568 397 G HA2 -0.174 3.885 3.960 0.164 0.000 0.222 397 G HA3 -0.174 3.885 3.960 0.164 0.000 0.222 397 G C 0.429 175.389 174.900 0.101 0.000 1.321 397 G CA 0.645 45.820 45.100 0.125 0.000 0.893 397 G HN 1.220 nan 8.290 nan 0.000 0.569 398 E N -0.052 120.203 120.200 0.091 0.000 2.153 398 E HA 0.023 4.472 4.350 0.164 0.000 0.194 398 E C 2.787 179.329 176.600 -0.097 0.000 0.988 398 E CA 1.844 58.222 56.400 -0.035 0.000 0.811 398 E CB -0.372 29.268 29.700 -0.101 0.000 0.746 398 E HN 0.974 nan 8.360 nan 0.000 0.466 399 A N 0.819 123.613 122.820 -0.042 0.000 2.067 399 A HA 0.146 4.564 4.320 0.164 0.000 0.219 399 A C 1.339 178.902 177.584 -0.035 0.000 1.158 399 A CA 0.983 53.001 52.037 -0.032 0.000 0.661 399 A CB -0.313 18.670 19.000 -0.028 0.000 0.801 399 A HN 0.353 nan 8.150 nan 0.000 0.452 400 A N -1.902 120.893 122.820 -0.041 0.000 2.257 400 A HA 0.499 4.918 4.320 0.164 0.000 0.290 400 A C 0.128 177.670 177.584 -0.070 0.000 1.201 400 A CA 0.258 52.253 52.037 -0.070 0.000 0.863 400 A CB 0.257 19.193 19.000 -0.106 0.000 1.256 400 A HN 0.930 nan 8.150 nan 0.000 0.506 401 C N -0.826 118.406 119.300 -0.113 0.000 3.355 401 C HA 0.548 5.107 4.460 0.164 0.000 0.287 401 C C 1.099 175.975 174.990 -0.190 0.000 1.036 401 C CA -0.149 58.800 59.018 -0.115 0.000 1.246 401 C CB -0.664 27.027 27.740 -0.080 0.000 1.754 401 C HN 1.097 nan 8.230 nan 0.000 0.592 402 A N 1.775 124.435 122.820 -0.266 0.000 2.239 402 A HA 0.250 4.669 4.320 0.164 0.000 0.209 402 A C 1.344 178.815 177.584 -0.188 0.000 1.171 402 A CA 1.258 53.126 52.037 -0.282 0.000 0.768 402 A CB -0.306 18.386 19.000 -0.514 0.000 0.790 402 A HN 1.812 nan 8.150 nan 0.000 0.478 403 S N -1.535 114.069 115.700 -0.160 0.000 3.356 403 S HA -0.139 4.430 4.470 0.164 0.000 0.376 403 S C 0.742 175.289 174.600 -0.087 0.000 0.924 403 S CA 0.516 58.675 58.200 -0.068 0.000 1.316 403 S CB -1.249 61.970 63.200 0.032 0.000 0.922 403 S HN 0.938 nan 8.310 nan 0.000 0.553 404 V N 3.410 123.183 119.914 -0.235 0.000 3.406 404 V HA 0.072 4.290 4.120 0.164 0.000 0.263 404 V C 1.591 177.481 176.094 -0.340 0.000 1.172 404 V CA 1.375 63.513 62.300 -0.270 0.000 1.140 404 V CB -0.117 31.552 31.823 -0.256 0.000 0.784 404 V HN 0.887 nan 8.190 nan 0.000 0.467 405 H N -0.868 118.220 119.070 0.030 0.000 2.750 405 H HA 0.383 5.037 4.556 0.163 0.000 0.263 405 H C 1.674 176.980 175.328 -0.036 0.000 0.964 405 H CA 0.617 56.672 56.048 0.011 0.000 1.205 405 H CB 0.357 30.171 29.762 0.086 0.000 1.454 405 H HN 0.435 nan 8.280 nan 0.000 0.503 406 G N 1.659 110.483 108.800 0.039 0.000 2.660 406 G HA2 -0.447 3.612 3.960 0.164 0.000 0.321 406 G HA3 -0.447 3.612 3.960 0.164 0.000 0.321 406 G C 1.450 176.211 174.900 -0.232 0.000 1.246 406 G CA 1.758 46.814 45.100 -0.074 0.000 1.000 406 G HN 0.575 nan 8.290 nan 0.000 0.550 407 A N 0.052 122.685 122.820 -0.312 0.000 2.072 407 A HA 0.380 4.799 4.320 0.164 0.000 0.216 407 A C 1.076 178.636 177.584 -0.039 0.000 1.156 407 A CA 1.802 53.583 52.037 -0.427 0.000 0.701 407 A CB -0.118 18.732 19.000 -0.250 0.000 0.816 407 A HN 1.163 nan 8.150 nan 0.000 0.458 408 N N -0.464 118.236 118.700 0.001 0.000 2.406 408 N HA 0.159 4.998 4.740 0.164 0.000 0.283 408 N C -1.353 174.182 175.510 0.043 0.000 1.074 408 N CA -0.491 52.593 53.050 0.057 0.000 0.916 408 N CB 1.376 39.889 38.487 0.044 0.000 1.639 408 N HN 0.251 nan 8.380 nan 0.000 0.485 409 R N 2.628 123.148 120.500 0.034 0.000 2.490 409 R HA 0.318 4.756 4.340 0.164 0.000 0.278 409 R C -0.396 175.869 176.300 -0.058 0.000 1.069 409 R CA -0.423 55.642 56.100 -0.059 0.000 1.080 409 R CB 0.656 30.712 30.300 -0.407 0.000 1.030 409 R HN 0.410 nan 8.270 nan 0.000 0.491 410 L N 1.914 123.128 121.223 -0.015 0.000 2.399 410 L HA 0.313 4.752 4.340 0.164 0.000 0.266 410 L C 0.751 177.633 176.870 0.020 0.000 1.114 410 L CA 0.404 55.249 54.840 0.008 0.000 0.804 410 L CB 1.274 43.366 42.059 0.056 0.000 1.146 410 L HN 0.785 nan 8.230 nan 0.000 0.451 411 G N 1.882 110.762 108.800 0.134 0.000 2.380 411 G HA2 0.394 4.452 3.960 0.164 0.000 0.242 411 G HA3 0.394 4.452 3.960 0.164 0.000 0.242 411 G C 0.637 175.511 174.900 -0.042 0.000 1.298 411 G CA 0.284 45.573 45.100 0.314 0.000 0.878 411 G HN 1.375 nan 8.290 nan 0.000 0.542 412 A N 1.759 124.454 122.820 -0.209 0.000 2.899 412 A HA -0.200 4.218 4.320 0.164 0.000 0.257 412 A C 1.663 179.188 177.584 -0.098 0.000 1.335 412 A CA 1.476 53.331 52.037 -0.303 0.000 0.924 412 A CB -1.782 16.844 19.000 -0.625 0.000 1.105 412 A HN 0.645 nan 8.150 nan 0.000 0.765 413 N N -0.901 117.778 118.700 -0.035 0.000 2.415 413 N HA 0.097 4.935 4.740 0.164 0.000 0.174 413 N C 1.737 177.326 175.510 0.132 0.000 1.048 413 N CA 1.200 54.306 53.050 0.092 0.000 0.895 413 N CB 0.053 38.647 38.487 0.177 0.000 1.036 413 N HN 0.575 nan 8.380 nan 0.000 0.449 414 S N 0.279 115.939 115.700 -0.066 0.000 2.383 414 S HA 0.106 4.675 4.470 0.164 0.000 0.227 414 S C 1.826 176.495 174.600 0.115 0.000 1.026 414 S CA 0.567 58.762 58.200 -0.009 0.000 0.981 414 S CB -0.160 62.904 63.200 -0.226 0.000 0.818 414 S HN 0.215 nan 8.310 nan 0.000 0.472 415 L N 0.737 122.000 121.223 0.067 0.000 2.079 415 L HA -0.115 4.324 4.340 0.164 0.000 0.210 415 L C 2.449 179.386 176.870 0.110 0.000 1.081 415 L CA 0.967 55.859 54.840 0.086 0.000 0.752 415 L CB -0.590 41.504 42.059 0.058 0.000 0.896 415 L HN 0.366 nan 8.230 nan 0.000 0.433 416 L N 0.518 121.809 121.223 0.113 0.000 1.955 416 L HA -0.289 4.150 4.340 0.164 0.000 0.213 416 L C 2.303 179.267 176.870 0.156 0.000 1.072 416 L CA 2.228 57.137 54.840 0.114 0.000 0.755 416 L CB -0.797 41.336 42.059 0.123 0.000 0.888 416 L HN 0.268 nan 8.230 nan 0.000 0.432 417 D N -0.632 119.921 120.400 0.256 0.000 2.248 417 D HA -0.288 4.451 4.640 0.164 0.000 0.189 417 D C 2.119 178.647 176.300 0.381 0.000 1.011 417 D CA 2.276 56.527 54.000 0.419 0.000 0.868 417 D CB -0.326 40.763 40.800 0.481 0.000 0.931 417 D HN 0.248 nan 8.370 nan 0.000 0.449 418 L N 0.085 121.458 121.223 0.251 0.000 1.956 418 L HA -0.153 4.285 4.340 0.164 0.000 0.216 418 L C 2.853 179.809 176.870 0.143 0.000 1.073 418 L CA 1.416 56.367 54.840 0.185 0.000 0.762 418 L CB -1.234 40.909 42.059 0.140 0.000 0.889 418 L HN 0.069 nan 8.230 nan 0.000 0.433 419 V N -1.281 118.697 119.914 0.107 0.000 2.626 419 V HA -0.187 4.032 4.120 0.164 0.000 0.252 419 V C 2.220 178.320 176.094 0.011 0.000 1.067 419 V CA 1.146 63.484 62.300 0.063 0.000 1.081 419 V CB 0.283 32.151 31.823 0.075 0.000 0.686 419 V HN 0.258 nan 8.190 nan 0.000 0.468 420 V N -1.031 118.874 119.914 -0.014 0.000 2.346 420 V HA -0.127 4.092 4.120 0.164 0.000 0.244 420 V C 2.021 177.998 176.094 -0.195 0.000 1.037 420 V CA 2.194 64.389 62.300 -0.174 0.000 1.029 420 V CB -0.556 31.070 31.823 -0.327 0.000 0.663 420 V HN 0.533 nan 8.190 nan 0.000 0.454 421 F N 0.748 120.752 119.950 0.090 0.000 2.387 421 F HA 0.179 4.804 4.527 0.164 0.000 0.294 421 F C 2.413 178.218 175.800 0.009 0.000 1.093 421 F CA 0.971 59.017 58.000 0.077 0.000 1.420 421 F CB -0.982 38.059 39.000 0.068 0.000 1.086 421 F HN 0.188 nan 8.300 nan 0.000 0.531 422 G N 0.528 109.414 108.800 0.143 0.000 2.529 422 G HA2 -0.364 3.695 3.960 0.164 0.000 0.219 422 G HA3 -0.364 3.695 3.960 0.164 0.000 0.219 422 G C 1.751 176.612 174.900 -0.066 0.000 1.177 422 G CA 1.266 46.370 45.100 0.006 0.000 0.773 422 G HN 0.253 nan 8.290 nan 0.000 0.573 423 R N 0.628 121.091 120.500 -0.061 0.000 2.083 423 R HA -0.008 4.430 4.340 0.164 0.000 0.237 423 R C 2.922 179.194 176.300 -0.046 0.000 1.137 423 R CA 1.676 57.729 56.100 -0.078 0.000 0.951 423 R CB -0.500 29.766 30.300 -0.058 0.000 0.851 423 R HN 0.305 nan 8.270 nan 0.000 0.434 424 A N 0.681 123.511 122.820 0.016 0.000 1.865 424 A HA -0.217 4.201 4.320 0.164 0.000 0.217 424 A C 2.540 180.103 177.584 -0.036 0.000 1.191 424 A CA 1.710 53.772 52.037 0.040 0.000 0.623 424 A CB -1.192 17.864 19.000 0.093 0.000 0.826 424 A HN 0.634 nan 8.150 nan 0.000 0.444 425 C N -1.106 118.174 119.300 -0.034 0.000 2.391 425 C HA -0.124 4.435 4.460 0.164 0.000 0.276 425 C C 3.302 178.057 174.990 -0.393 0.000 1.217 425 C CA 1.163 60.062 59.018 -0.200 0.000 1.766 425 C CB -1.446 26.196 27.740 -0.163 0.000 2.046 425 C HN 0.702 nan 8.230 nan 0.000 0.475 426 A N -0.380 122.275 122.820 -0.274 0.000 1.897 426 A HA 0.009 4.428 4.320 0.164 0.000 0.215 426 A C 2.075 179.529 177.584 -0.218 0.000 1.181 426 A CA 1.198 53.061 52.037 -0.290 0.000 0.620 426 A CB -0.470 18.391 19.000 -0.231 0.000 0.821 426 A HN 0.601 nan 8.150 nan 0.000 0.443 427 L N -0.440 120.706 121.223 -0.130 0.000 2.056 427 L HA -0.126 4.313 4.340 0.164 0.000 0.207 427 L C 2.771 179.592 176.870 -0.081 0.000 1.078 427 L CA 1.401 56.202 54.840 -0.065 0.000 0.749 427 L CB -0.421 41.630 42.059 -0.014 0.000 0.901 427 L HN 0.286 nan 8.230 nan 0.000 0.433 428 S N 0.012 115.642 115.700 -0.116 0.000 2.399 428 S HA -0.094 4.474 4.470 0.164 0.000 0.231 428 S C 1.946 176.486 174.600 -0.099 0.000 1.022 428 S CA 1.155 59.311 58.200 -0.074 0.000 0.983 428 S CB -0.222 62.982 63.200 0.007 0.000 0.803 428 S HN 0.278 nan 8.310 nan 0.000 0.480 429 I N 1.501 121.879 120.570 -0.321 0.000 2.286 429 I HA -0.127 4.142 4.170 0.164 0.000 0.245 429 I C 2.651 178.655 176.117 -0.189 0.000 1.104 429 I CA 0.988 62.071 61.300 -0.362 0.000 1.397 429 I CB -0.422 37.162 38.000 -0.692 0.000 1.072 429 I HN 0.251 nan 8.210 nan 0.000 0.417 430 A N 0.348 123.094 122.820 -0.123 0.000 1.933 430 A HA -0.218 4.200 4.320 0.164 0.000 0.218 430 A C 2.190 179.848 177.584 0.124 0.000 1.175 430 A CA 1.703 53.831 52.037 0.151 0.000 0.628 430 A CB -0.527 18.567 19.000 0.157 0.000 0.814 430 A HN 0.451 nan 8.150 nan 0.000 0.444 431 E N -0.066 120.163 120.200 0.048 0.000 2.158 431 E HA -0.104 4.345 4.350 0.164 0.000 0.191 431 E C 2.332 178.962 176.600 0.049 0.000 0.982 431 E CA 1.143 57.570 56.400 0.045 0.000 0.823 431 E CB -0.080 29.635 29.700 0.024 0.000 0.766 431 E HN 0.803 nan 8.360 nan 0.000 0.468 432 S N -0.073 115.656 115.700 0.048 0.000 2.406 432 S HA -0.039 4.529 4.470 0.164 0.000 0.224 432 S C 1.223 175.866 174.600 0.072 0.000 1.030 432 S CA 0.419 58.651 58.200 0.054 0.000 0.958 432 S CB -0.340 62.896 63.200 0.060 0.000 0.811 432 S HN 0.406 nan 8.310 nan 0.000 0.489 433 C N 0.004 119.371 119.300 0.111 0.000 3.336 433 C HA 0.867 5.426 4.460 0.164 0.000 0.352 433 C C -0.924 174.199 174.990 0.221 0.000 1.567 433 C CA -1.305 57.798 59.018 0.143 0.000 1.328 433 C CB 1.232 29.057 27.740 0.141 0.000 1.922 433 C HN 0.363 nan 8.230 nan 0.000 0.439 434 R N 0.900 121.495 120.500 0.159 0.000 2.778 434 R HA 0.695 5.134 4.340 0.164 0.000 0.277 434 R C -2.876 173.401 176.300 -0.039 0.000 0.977 434 R CA -1.679 54.439 56.100 0.030 0.000 0.950 434 R CB 1.517 31.801 30.300 -0.028 0.000 1.165 434 R HN 0.643 nan 8.270 nan 0.000 0.474 435 P HA 0.067 nan 4.420 nan 0.000 0.274 435 P C 0.525 177.742 177.300 -0.138 0.000 1.231 435 P CA 0.329 63.199 63.100 -0.383 0.000 0.790 435 P CB 0.653 31.901 31.700 -0.753 0.000 0.951 436 G N 0.945 109.721 108.800 -0.039 0.000 2.176 436 G HA2 -0.179 3.879 3.960 0.164 0.000 0.253 436 G HA3 -0.179 3.879 3.960 0.164 0.000 0.253 436 G C -0.067 174.835 174.900 0.004 0.000 0.979 436 G CA -0.132 44.955 45.100 -0.021 0.000 0.641 436 G HN 0.522 nan 8.290 nan 0.000 0.530 437 D N 0.570 120.987 120.400 0.029 0.000 2.362 437 D HA 0.297 5.035 4.640 0.164 0.000 0.242 437 D C 0.907 177.232 176.300 0.043 0.000 1.132 437 D CA -0.123 53.901 54.000 0.040 0.000 0.907 437 D CB 0.662 41.501 40.800 0.064 0.000 1.195 437 D HN 0.353 nan 8.370 nan 0.000 0.429 438 K N 1.431 121.850 120.400 0.032 0.000 2.404 438 K HA -0.032 4.386 4.320 0.164 0.000 0.271 438 K C -0.898 175.724 176.600 0.037 0.000 1.130 438 K CA -0.066 56.237 56.287 0.027 0.000 1.181 438 K CB 0.045 32.557 32.500 0.021 0.000 0.840 438 K HN 0.128 nan 8.250 nan 0.000 0.483 439 V N 8.005 127.941 119.914 0.037 0.000 2.439 439 V HA 0.117 4.335 4.120 0.164 0.000 0.271 439 V C -1.938 174.176 176.094 0.033 0.000 1.040 439 V CA -1.618 60.708 62.300 0.044 0.000 1.002 439 V CB 0.533 32.385 31.823 0.048 0.000 1.000 439 V HN 0.790 nan 8.190 nan 0.000 0.477 440 P HA 0.169 nan 4.420 nan 0.000 0.271 440 P C -0.011 177.302 177.300 0.021 0.000 1.226 440 P CA -0.009 63.105 63.100 0.023 0.000 0.765 440 P CB 0.422 32.135 31.700 0.022 0.000 0.835 441 S N 3.191 118.900 115.700 0.016 0.000 2.580 441 S HA 0.447 5.016 4.470 0.164 0.000 0.274 441 S C 0.016 174.623 174.600 0.012 0.000 1.329 441 S CA -0.604 57.604 58.200 0.013 0.000 1.036 441 S CB 0.478 63.684 63.200 0.009 0.000 0.919 441 S HN 0.393 nan 8.310 nan 0.000 0.515 442 I N 0.868 121.445 120.570 0.012 0.000 2.562 442 I HA 0.418 4.687 4.170 0.164 0.000 0.301 442 I C -0.128 175.993 176.117 0.007 0.000 1.003 442 I CA -0.934 60.372 61.300 0.010 0.000 1.127 442 I CB 1.570 39.579 38.000 0.015 0.000 1.304 442 I HN 0.708 nan 8.210 nan 0.000 0.446 443 K N 6.872 127.275 120.400 0.005 0.000 2.518 443 K HA 0.045 4.463 4.320 0.164 0.000 0.276 443 K C -1.751 174.851 176.600 0.004 0.000 0.974 443 K CA -0.644 55.645 56.287 0.003 0.000 0.986 443 K CB 0.035 32.536 32.500 0.002 0.000 0.901 443 K HN 0.421 nan 8.250 nan 0.000 0.497 444 P HA -0.181 nan 4.420 nan 0.000 0.216 444 P C 0.323 177.625 177.300 0.004 0.000 1.153 444 P CA 1.354 64.456 63.100 0.003 0.000 0.858 444 P CB 0.194 31.895 31.700 0.002 0.000 0.789 445 N N -0.250 118.452 118.700 0.003 0.000 2.300 445 N HA 0.002 4.841 4.740 0.164 0.000 0.179 445 N C 0.834 176.346 175.510 0.002 0.000 1.016 445 N CA 0.389 53.440 53.050 0.003 0.000 0.876 445 N CB -0.717 37.772 38.487 0.002 0.000 0.979 445 N HN 0.041 nan 8.380 nan 0.000 0.432 446 A N 0.718 123.539 122.820 0.002 0.000 2.598 446 A HA 0.298 4.716 4.320 0.164 0.000 0.239 446 A C 1.479 179.063 177.584 0.001 0.000 1.032 446 A CA 1.101 53.139 52.037 0.002 0.000 0.760 446 A CB -0.575 18.427 19.000 0.003 0.000 0.946 446 A HN 0.577 nan 8.150 nan 0.000 0.512 447 G N 1.519 110.318 108.800 -0.002 0.000 2.213 447 G HA2 -0.288 3.770 3.960 0.164 0.000 0.236 447 G HA3 -0.288 3.770 3.960 0.164 0.000 0.236 447 G C 0.877 175.769 174.900 -0.013 0.000 0.991 447 G CA 0.944 46.041 45.100 -0.006 0.000 0.629 447 G HN 0.912 nan 8.290 nan 0.000 0.517 448 E N 0.306 120.501 120.200 -0.009 0.000 2.086 448 E HA -0.263 4.185 4.350 0.164 0.000 0.205 448 E C 2.038 178.627 176.600 -0.019 0.000 1.027 448 E CA 1.874 58.268 56.400 -0.011 0.000 0.830 448 E CB -0.179 29.519 29.700 -0.003 0.000 0.751 448 E HN 0.683 nan 8.360 nan 0.000 0.456 449 E N -0.489 119.702 120.200 -0.015 0.000 2.153 449 E HA -0.149 4.300 4.350 0.164 0.000 0.194 449 E C 1.939 178.523 176.600 -0.026 0.000 0.988 449 E CA 1.142 57.532 56.400 -0.017 0.000 0.811 449 E CB 0.078 29.772 29.700 -0.010 0.000 0.746 449 E HN 0.135 nan 8.360 nan 0.000 0.466 450 S N -0.235 115.447 115.700 -0.029 0.000 2.406 450 S HA -0.081 4.488 4.470 0.164 0.000 0.228 450 S C 1.966 176.521 174.600 -0.076 0.000 1.020 450 S CA 0.775 58.953 58.200 -0.036 0.000 0.965 450 S CB 0.147 63.334 63.200 -0.021 0.000 0.798 450 S HN 0.131 nan 8.310 nan 0.000 0.488 451 V N 2.219 122.071 119.914 -0.103 0.000 2.379 451 V HA -0.103 4.115 4.120 0.164 0.000 0.245 451 V C 2.358 178.354 176.094 -0.165 0.000 1.044 451 V CA 1.216 63.394 62.300 -0.203 0.000 1.036 451 V CB -0.596 31.103 31.823 -0.207 0.000 0.664 451 V HN 0.456 nan 8.190 nan 0.000 0.453 452 M N 0.366 119.921 119.600 -0.076 0.000 2.143 452 M HA -0.251 4.328 4.480 0.164 0.000 0.258 452 M C 2.214 178.496 176.300 -0.030 0.000 1.071 452 M CA 1.923 57.205 55.300 -0.031 0.000 1.088 452 M CB -1.220 31.371 32.600 -0.016 0.000 1.360 452 M HN 0.560 nan 8.290 nan 0.000 0.404 453 N N 0.626 119.297 118.700 -0.047 0.000 2.135 453 N HA -0.133 4.705 4.740 0.164 0.000 0.186 453 N C 1.854 177.330 175.510 -0.057 0.000 1.027 453 N CA 0.763 53.787 53.050 -0.043 0.000 0.849 453 N CB 0.027 38.491 38.487 -0.038 0.000 1.002 453 N HN 0.209 nan 8.380 nan 0.000 0.425 454 L N 2.281 123.446 121.223 -0.097 0.000 1.978 454 L HA -0.241 4.198 4.340 0.164 0.000 0.218 454 L C 2.052 178.881 176.870 -0.069 0.000 1.075 454 L CA 2.242 57.005 54.840 -0.129 0.000 0.767 454 L CB -1.652 40.267 42.059 -0.234 0.000 0.890 454 L HN 0.237 nan 8.230 nan 0.000 0.434 455 D N -0.572 119.807 120.400 -0.034 0.000 2.123 455 D HA -0.279 4.459 4.640 0.164 0.000 0.196 455 D C 2.170 178.604 176.300 0.223 0.000 0.992 455 D CA 1.719 55.836 54.000 0.196 0.000 0.833 455 D CB 0.083 41.032 40.800 0.249 0.000 0.954 455 D HN 0.168 nan 8.370 nan 0.000 0.455 456 K N -0.569 119.893 120.400 0.103 0.000 2.009 456 K HA -0.090 4.329 4.320 0.164 0.000 0.210 456 K C 1.925 178.561 176.600 0.059 0.000 1.049 456 K CA 0.969 57.304 56.287 0.080 0.000 0.929 456 K CB -0.452 32.059 32.500 0.017 0.000 0.714 456 K HN 0.121 nan 8.250 nan 0.000 0.440 457 L N 0.878 122.103 121.223 0.004 0.000 2.201 457 L HA 0.002 4.440 4.340 0.164 0.000 0.212 457 L C 2.338 179.171 176.870 -0.062 0.000 1.105 457 L CA 1.352 56.172 54.840 -0.034 0.000 0.775 457 L CB -0.620 41.402 42.059 -0.063 0.000 0.913 457 L HN 0.178 nan 8.230 nan 0.000 0.440 458 R N -0.691 119.758 120.500 -0.085 0.000 2.092 458 R HA -0.084 4.354 4.340 0.164 0.000 0.231 458 R C 1.104 177.134 176.300 -0.451 0.000 1.119 458 R CA 1.368 57.299 56.100 -0.282 0.000 0.970 458 R CB -0.124 29.973 30.300 -0.338 0.000 0.864 458 R HN 0.331 nan 8.270 nan 0.000 0.440 459 F N 0.189 120.136 119.950 -0.005 0.000 2.668 459 F HA 0.398 5.024 4.527 0.164 0.000 0.301 459 F C 0.616 176.386 175.800 -0.049 0.000 1.106 459 F CA -0.459 57.528 58.000 -0.023 0.000 1.289 459 F CB 0.250 39.243 39.000 -0.011 0.000 1.006 459 F HN -0.108 nan 8.300 nan 0.000 0.535 460 A N 1.234 124.085 122.820 0.052 0.000 2.567 460 A HA -0.031 4.388 4.320 0.164 0.000 0.240 460 A C 0.609 178.168 177.584 -0.042 0.000 1.053 460 A CA 0.438 52.475 52.037 -0.001 0.000 0.755 460 A CB -0.199 18.783 19.000 -0.030 0.000 0.978 460 A HN 0.624 nan 8.150 nan 0.000 0.507 461 N N 1.818 120.495 118.700 -0.039 0.000 2.642 461 N HA 0.311 5.150 4.740 0.164 0.000 0.308 461 N C 0.579 176.061 175.510 -0.046 0.000 1.914 461 N CA 0.077 53.088 53.050 -0.066 0.000 0.893 461 N CB 0.258 38.721 38.487 -0.039 0.000 1.322 461 N HN 0.819 nan 8.380 nan 0.000 0.490 462 G N -0.814 107.964 108.800 -0.037 0.000 2.582 462 G HA2 0.139 4.197 3.960 0.164 0.000 0.232 462 G HA3 0.139 4.197 3.960 0.164 0.000 0.232 462 G C 0.578 175.493 174.900 0.026 0.000 1.458 462 G CA 0.216 45.328 45.100 0.020 0.000 1.062 462 G HN 0.227 nan 8.290 nan 0.000 0.566 463 T N -0.486 114.106 114.554 0.064 0.000 2.958 463 T HA 0.288 4.736 4.350 0.164 0.000 0.256 463 T C 0.603 175.329 174.700 0.043 0.000 0.983 463 T CA 0.029 62.154 62.100 0.042 0.000 0.924 463 T CB 0.267 69.150 68.868 0.026 0.000 1.136 463 T HN 0.214 nan 8.240 nan 0.000 0.506 464 I N 2.275 122.876 120.570 0.053 0.000 2.339 464 I HA 0.401 4.669 4.170 0.164 0.000 0.290 464 I C 0.270 176.430 176.117 0.072 0.000 0.994 464 I CA -0.938 60.395 61.300 0.054 0.000 1.191 464 I CB 1.434 39.460 38.000 0.044 0.000 1.343 464 I HN -0.064 nan 8.210 nan 0.000 0.458 465 R N 3.654 124.212 120.500 0.097 0.000 2.590 465 R HA 0.111 4.550 4.340 0.164 0.000 0.274 465 R C 0.898 177.255 176.300 0.094 0.000 1.061 465 R CA 0.062 56.243 56.100 0.135 0.000 1.081 465 R CB 0.867 31.260 30.300 0.155 0.000 0.984 465 R HN 0.738 nan 8.270 nan 0.000 0.448 466 T N 1.228 115.841 114.554 0.097 0.000 2.685 466 T HA -0.229 4.219 4.350 0.164 0.000 0.268 466 T C 1.713 176.450 174.700 0.062 0.000 1.034 466 T CA 2.193 64.332 62.100 0.066 0.000 1.149 466 T CB -0.173 68.731 68.868 0.061 0.000 0.860 466 T HN 0.797 nan 8.240 nan 0.000 0.449 467 S N 1.360 117.101 115.700 0.069 0.000 2.436 467 S HA 0.011 4.579 4.470 0.164 0.000 0.228 467 S C 1.851 176.491 174.600 0.066 0.000 1.014 467 S CA 0.512 58.752 58.200 0.068 0.000 0.950 467 S CB -0.278 62.960 63.200 0.065 0.000 0.784 467 S HN 0.548 nan 8.310 nan 0.000 0.504 468 E N 0.659 120.896 120.200 0.062 0.000 2.150 468 E HA -0.018 4.431 4.350 0.164 0.000 0.193 468 E C 1.833 178.460 176.600 0.046 0.000 0.985 468 E CA 0.893 57.324 56.400 0.052 0.000 0.814 468 E CB -0.193 29.537 29.700 0.050 0.000 0.752 468 E HN 0.405 nan 8.360 nan 0.000 0.466 469 L N 0.886 122.136 121.223 0.046 0.000 2.270 469 L HA -0.009 4.430 4.340 0.164 0.000 0.210 469 L C 2.216 179.111 176.870 0.043 0.000 1.104 469 L CA 1.197 56.060 54.840 0.039 0.000 0.804 469 L CB -0.142 41.936 42.059 0.033 0.000 0.937 469 L HN -0.110 nan 8.230 nan 0.000 0.450 470 R N -0.819 119.713 120.500 0.053 0.000 2.066 470 R HA -0.143 4.295 4.340 0.164 0.000 0.232 470 R C 2.197 178.542 176.300 0.075 0.000 1.131 470 R CA 1.732 57.870 56.100 0.062 0.000 0.955 470 R CB -0.437 29.905 30.300 0.071 0.000 0.851 470 R HN 0.365 nan 8.270 nan 0.000 0.432 471 L N 0.915 122.188 121.223 0.084 0.000 2.131 471 L HA -0.087 4.352 4.340 0.164 0.000 0.210 471 L C 2.146 179.049 176.870 0.055 0.000 1.092 471 L CA 1.636 56.535 54.840 0.099 0.000 0.759 471 L CB -0.351 41.765 42.059 0.095 0.000 0.903 471 L HN 0.106 nan 8.230 nan 0.000 0.435 472 S N -0.919 114.804 115.700 0.037 0.000 2.368 472 S HA -0.234 4.334 4.470 0.164 0.000 0.225 472 S C 1.905 176.520 174.600 0.025 0.000 1.030 472 S CA 1.859 60.072 58.200 0.022 0.000 0.999 472 S CB -0.317 62.895 63.200 0.020 0.000 0.844 472 S HN 0.555 nan 8.310 nan 0.000 0.459 473 M N 1.037 120.656 119.600 0.031 0.000 2.123 473 M HA -0.117 4.461 4.480 0.164 0.000 0.263 473 M C 2.138 178.443 176.300 0.010 0.000 1.069 473 M CA 1.392 56.702 55.300 0.017 0.000 1.133 473 M CB -0.295 32.317 32.600 0.019 0.000 1.356 473 M HN 0.247 nan 8.290 nan 0.000 0.415 474 Q N 0.260 120.091 119.800 0.053 0.000 2.061 474 Q HA -0.198 4.240 4.340 0.164 0.000 0.204 474 Q C 2.035 178.121 176.000 0.143 0.000 0.984 474 Q CA 1.505 57.374 55.803 0.109 0.000 0.846 474 Q CB -0.103 28.765 28.738 0.216 0.000 0.902 474 Q HN 0.366 nan 8.270 nan 0.000 0.421 475 K N 0.069 120.515 120.400 0.077 0.000 2.097 475 K HA -0.010 4.409 4.320 0.164 0.000 0.205 475 K C 2.166 178.803 176.600 0.063 0.000 1.050 475 K CA 0.943 57.223 56.287 -0.010 0.000 0.938 475 K CB -0.213 32.198 32.500 -0.148 0.000 0.718 475 K HN 0.045 nan 8.250 nan 0.000 0.442 476 S N 0.878 116.628 115.700 0.083 0.000 2.402 476 S HA -0.018 4.550 4.470 0.164 0.000 0.229 476 S C 1.876 176.609 174.600 0.223 0.000 1.021 476 S CA 0.882 59.196 58.200 0.190 0.000 0.974 476 S CB -0.013 63.225 63.200 0.064 0.000 0.800 476 S HN 0.197 nan 8.310 nan 0.000 0.484 477 M N 0.811 120.430 119.600 0.031 0.000 2.254 477 M HA 0.041 4.619 4.480 0.164 0.000 0.265 477 M C 2.198 178.584 176.300 0.143 0.000 1.066 477 M CA 1.151 56.387 55.300 -0.106 0.000 1.123 477 M CB -1.200 31.008 32.600 -0.654 0.000 1.388 477 M HN 0.219 nan 8.290 nan 0.000 0.425 478 Q N 0.735 120.677 119.800 0.238 0.000 2.224 478 Q HA -0.057 4.382 4.340 0.164 0.000 0.203 478 Q C 1.724 177.863 176.000 0.232 0.000 0.970 478 Q CA 1.815 57.857 55.803 0.399 0.000 0.865 478 Q CB -0.039 28.917 28.738 0.364 0.000 0.922 478 Q HN 0.568 nan 8.270 nan 0.000 0.445 479 S N -2.663 113.095 115.700 0.096 0.000 2.526 479 S HA 0.133 4.702 4.470 0.164 0.000 0.220 479 S C 0.613 175.021 174.600 -0.320 0.000 1.017 479 S CA -0.022 58.102 58.200 -0.126 0.000 0.930 479 S CB -0.003 63.048 63.200 -0.248 0.000 0.856 479 S HN 0.459 nan 8.310 nan 0.000 0.497 480 H N 0.787 119.910 119.070 0.089 0.000 3.058 480 H HA 0.657 5.312 4.556 0.164 0.000 0.266 480 H C 0.754 176.139 175.328 0.095 0.000 1.135 480 H CA 0.398 56.484 56.048 0.064 0.000 1.174 480 H CB 0.996 30.772 29.762 0.022 0.000 1.581 480 H HN 0.472 nan 8.280 nan 0.000 0.553 481 A N 0.449 123.426 122.820 0.261 0.000 2.897 481 A HA 0.705 5.124 4.320 0.164 0.000 0.230 481 A C 0.632 178.465 177.584 0.414 0.000 0.896 481 A CA 0.135 52.354 52.037 0.304 0.000 1.114 481 A CB -0.474 18.717 19.000 0.318 0.000 1.230 481 A HN 0.304 nan 8.150 nan 0.000 0.481 482 A N -0.394 122.594 122.820 0.280 0.000 2.495 482 A HA 0.580 4.998 4.320 0.164 0.000 0.260 482 A C 1.582 179.107 177.584 -0.098 0.000 1.608 482 A CA 0.589 52.752 52.037 0.210 0.000 0.834 482 A CB -0.588 18.465 19.000 0.087 0.000 1.526 482 A HN 0.694 nan 8.150 nan 0.000 0.578 483 V N -1.294 118.265 119.914 -0.591 0.000 2.233 483 V HA -0.150 4.069 4.120 0.164 0.000 0.247 483 V C 0.761 176.525 176.094 -0.551 0.000 1.050 483 V CA 1.510 63.297 62.300 -0.855 0.000 1.010 483 V CB -0.965 30.306 31.823 -0.921 0.000 0.637 483 V HN 0.491 nan 8.190 nan 0.000 0.444 484 F N 1.179 121.001 119.950 -0.213 0.000 2.399 484 F HA 0.620 5.245 4.527 0.165 0.000 0.334 484 F C 0.598 176.334 175.800 -0.107 0.000 1.097 484 F CA -0.738 57.174 58.000 -0.147 0.000 1.076 484 F CB 0.831 39.757 39.000 -0.124 0.000 1.162 484 F HN 0.116 nan 8.300 nan 0.000 0.495 485 R N 1.558 122.103 120.500 0.074 0.000 2.771 485 R HA 0.855 5.294 4.340 0.164 0.000 0.274 485 R C -1.761 174.555 176.300 0.027 0.000 0.987 485 R CA -0.983 55.140 56.100 0.039 0.000 0.908 485 R CB 1.229 31.542 30.300 0.022 0.000 1.213 485 R HN 0.486 nan 8.270 nan 0.000 0.468 486 V N -2.087 117.846 119.914 0.032 0.000 2.960 486 V HA 0.619 4.838 4.120 0.164 0.000 0.315 486 V C 1.337 177.458 176.094 0.044 0.000 1.087 486 V CA -0.233 62.083 62.300 0.025 0.000 0.982 486 V CB 1.535 33.358 31.823 0.001 0.000 1.039 486 V HN 0.864 nan 8.190 nan 0.000 0.437 487 G N 1.701 110.538 108.800 0.061 0.000 2.631 487 G HA2 -0.279 3.780 3.960 0.164 0.000 0.219 487 G HA3 -0.279 3.780 3.960 0.164 0.000 0.219 487 G C 1.451 176.377 174.900 0.044 0.000 1.214 487 G CA 1.823 46.968 45.100 0.075 0.000 0.785 487 G HN 1.044 nan 8.290 nan 0.000 0.596 488 S N 0.285 116.005 115.700 0.033 0.000 2.380 488 S HA -0.213 4.356 4.470 0.164 0.000 0.229 488 S C 2.316 176.942 174.600 0.043 0.000 1.050 488 S CA 1.680 59.898 58.200 0.028 0.000 1.100 488 S CB -0.899 62.313 63.200 0.019 0.000 0.984 488 S HN 0.165 nan 8.310 nan 0.000 0.434 489 V N 1.957 121.906 119.914 0.058 0.000 2.427 489 V HA -0.098 4.121 4.120 0.164 0.000 0.248 489 V C 2.290 178.466 176.094 0.137 0.000 1.051 489 V CA 1.425 63.794 62.300 0.116 0.000 1.048 489 V CB -0.780 31.088 31.823 0.075 0.000 0.666 489 V HN 0.380 nan 8.190 nan 0.000 0.456 490 L N -0.799 120.465 121.223 0.069 0.000 2.056 490 L HA -0.218 4.221 4.340 0.164 0.000 0.207 490 L C 2.646 179.479 176.870 -0.062 0.000 1.078 490 L CA 1.576 56.429 54.840 0.023 0.000 0.749 490 L CB -0.521 41.549 42.059 0.018 0.000 0.901 490 L HN 0.341 nan 8.230 nan 0.000 0.433 491 Q N -0.407 119.364 119.800 -0.048 0.000 2.084 491 Q HA -0.275 4.164 4.340 0.164 0.000 0.202 491 Q C 2.144 178.085 176.000 -0.098 0.000 0.978 491 Q CA 1.729 57.482 55.803 -0.084 0.000 0.844 491 Q CB -0.110 28.609 28.738 -0.032 0.000 0.898 491 Q HN 0.457 nan 8.270 nan 0.000 0.426 492 E N -0.268 119.899 120.200 -0.056 0.000 2.150 492 E HA -0.142 4.307 4.350 0.164 0.000 0.193 492 E C 1.933 178.379 176.600 -0.257 0.000 0.985 492 E CA 0.903 57.251 56.400 -0.087 0.000 0.814 492 E CB -0.068 29.639 29.700 0.011 0.000 0.752 492 E HN 0.422 nan 8.360 nan 0.000 0.466 493 G N 0.558 109.181 108.800 -0.295 0.000 2.402 493 G HA2 -0.271 3.788 3.960 0.164 0.000 0.216 493 G HA3 -0.271 3.788 3.960 0.164 0.000 0.216 493 G C 1.727 176.468 174.900 -0.264 0.000 1.162 493 G CA 0.804 45.651 45.100 -0.422 0.000 0.777 493 G HN 0.355 nan 8.290 nan 0.000 0.539 494 C N 1.423 120.559 119.300 -0.273 0.000 2.393 494 C HA -0.080 4.479 4.460 0.164 0.000 0.276 494 C C 2.853 177.774 174.990 -0.115 0.000 1.215 494 C CA 1.429 60.218 59.018 -0.382 0.000 1.743 494 C CB -0.824 26.458 27.740 -0.763 0.000 2.044 494 C HN 0.794 nan 8.230 nan 0.000 0.464 495 E N 0.454 120.601 120.200 -0.089 0.000 2.511 495 E HA -0.144 4.305 4.350 0.164 0.000 0.196 495 E C 1.807 178.394 176.600 -0.022 0.000 1.066 495 E CA 0.669 57.066 56.400 -0.005 0.000 0.871 495 E CB -0.206 29.490 29.700 -0.006 0.000 0.863 495 E HN 0.615 nan 8.360 nan 0.000 0.520 496 K N 0.672 121.024 120.400 -0.080 0.000 2.168 496 K HA 0.052 4.471 4.320 0.164 0.000 0.201 496 K C 1.859 178.441 176.600 -0.031 0.000 1.049 496 K CA 0.340 56.575 56.287 -0.086 0.000 0.974 496 K CB 0.281 32.658 32.500 -0.205 0.000 0.792 496 K HN 0.088 nan 8.250 nan 0.000 0.463 497 I N 1.581 122.141 120.570 -0.018 0.000 2.676 497 I HA -0.162 4.107 4.170 0.164 0.000 0.259 497 I C 2.111 178.290 176.117 0.102 0.000 1.194 497 I CA 0.693 62.017 61.300 0.041 0.000 1.473 497 I CB -0.664 37.361 38.000 0.042 0.000 1.096 497 I HN 0.202 nan 8.210 nan 0.000 0.443 498 L N 1.096 122.387 121.223 0.112 0.000 2.131 498 L HA -0.045 4.394 4.340 0.164 0.000 0.206 498 L C 2.702 179.647 176.870 0.125 0.000 1.087 498 L CA 1.484 56.400 54.840 0.126 0.000 0.767 498 L CB -0.568 41.570 42.059 0.132 0.000 0.917 498 L HN 0.037 nan 8.230 nan 0.000 0.441 499 R N -0.883 119.666 120.500 0.082 0.000 2.115 499 R HA -0.091 4.348 4.340 0.164 0.000 0.230 499 R C 2.116 178.461 176.300 0.074 0.000 1.111 499 R CA 1.406 57.546 56.100 0.065 0.000 0.976 499 R CB -0.193 30.126 30.300 0.031 0.000 0.870 499 R HN 0.401 nan 8.270 nan 0.000 0.445 500 L N -1.072 120.199 121.223 0.080 0.000 2.240 500 L HA -0.111 4.328 4.340 0.164 0.000 0.211 500 L C 1.967 178.897 176.870 0.100 0.000 1.106 500 L CA 0.717 55.601 54.840 0.073 0.000 0.793 500 L CB -0.356 41.739 42.059 0.059 0.000 0.927 500 L HN 0.215 nan 8.230 nan 0.000 0.446 501 Y N 0.856 121.166 120.300 0.016 0.000 2.373 501 Y HA -0.073 4.576 4.550 0.164 0.000 0.293 501 Y C 2.292 178.204 175.900 0.019 0.000 1.129 501 Y CA 1.131 59.238 58.100 0.011 0.000 1.226 501 Y CB -0.186 38.274 38.460 -0.000 0.000 1.000 501 Y HN 0.067 nan 8.280 nan 0.000 0.549 502 G N -0.526 108.356 108.800 0.136 0.000 2.408 502 G HA2 -0.227 3.832 3.960 0.164 0.000 0.217 502 G HA3 -0.227 3.832 3.960 0.164 0.000 0.217 502 G C 1.069 176.005 174.900 0.060 0.000 1.150 502 G CA 1.085 46.236 45.100 0.086 0.000 0.776 502 G HN 0.329 nan 8.290 nan 0.000 0.542 503 D N 0.306 120.742 120.400 0.060 0.000 2.363 503 D HA 0.030 4.769 4.640 0.164 0.000 0.226 503 D C 2.214 178.527 176.300 0.022 0.000 1.020 503 D CA -0.172 53.880 54.000 0.086 0.000 0.892 503 D CB 0.133 40.964 40.800 0.052 0.000 0.900 503 D HN 0.141 nan 8.370 nan 0.000 0.531 504 L N 0.715 121.880 121.223 -0.097 0.000 2.275 504 L HA -0.128 4.311 4.340 0.164 0.000 0.215 504 L C 1.769 178.554 176.870 -0.142 0.000 1.119 504 L CA 1.403 56.137 54.840 -0.176 0.000 0.790 504 L CB -0.424 41.386 42.059 -0.416 0.000 0.919 504 L HN 0.297 nan 8.230 nan 0.000 0.443 505 Q N -3.202 116.519 119.800 -0.132 0.000 2.247 505 Q HA 0.012 4.450 4.340 0.164 0.000 0.204 505 Q C 0.842 176.708 176.000 -0.223 0.000 0.872 505 Q CA 0.126 55.827 55.803 -0.169 0.000 0.951 505 Q CB 0.200 28.821 28.738 -0.196 0.000 1.099 505 Q HN 0.387 nan 8.270 nan 0.000 0.501 506 H N 0.770 119.810 119.070 -0.050 0.000 2.592 506 H HA 0.198 4.853 4.556 0.164 0.000 0.279 506 H C 0.060 175.370 175.328 -0.029 0.000 1.089 506 H CA -0.292 55.736 56.048 -0.033 0.000 1.150 506 H CB 0.700 30.447 29.762 -0.024 0.000 1.575 506 H HN 0.271 nan 8.280 nan 0.000 0.547 507 L N -0.285 120.967 121.223 0.048 0.000 2.439 507 L HA 0.483 4.921 4.340 0.164 0.000 0.261 507 L C 0.158 177.032 176.870 0.007 0.000 1.153 507 L CA -0.742 54.116 54.840 0.030 0.000 0.808 507 L CB 0.566 42.631 42.059 0.011 0.000 1.126 507 L HN -0.246 nan 8.230 nan 0.000 0.460 508 K N 0.138 120.546 120.400 0.013 0.000 2.292 508 K HA 0.647 5.066 4.320 0.164 0.000 0.257 508 K C -0.652 175.938 176.600 -0.017 0.000 0.940 508 K CA -0.256 56.005 56.287 -0.043 0.000 0.811 508 K CB 1.658 34.130 32.500 -0.046 0.000 1.120 508 K HN 0.917 nan 8.250 nan 0.000 0.428 509 T N 2.753 117.245 114.554 -0.104 0.000 2.930 509 T HA 0.569 5.017 4.350 0.164 0.000 0.290 509 T C -0.248 174.348 174.700 -0.174 0.000 1.052 509 T CA -0.451 61.636 62.100 -0.021 0.000 1.017 509 T CB 0.470 69.319 68.868 -0.031 0.000 1.137 509 T HN 0.495 nan 8.240 nan 0.000 0.511 510 F N -0.293 119.643 119.950 -0.023 0.000 2.581 510 F HA 0.369 4.994 4.527 0.164 0.000 0.278 510 F C 0.977 176.760 175.800 -0.029 0.000 1.000 510 F CA -0.495 57.497 58.000 -0.014 0.000 1.230 510 F CB 0.474 39.472 39.000 -0.003 0.000 1.008 510 F HN 0.380 nan 8.300 nan 0.000 0.695 511 D N 1.016 121.502 120.400 0.142 0.000 2.339 511 D HA 0.138 4.877 4.640 0.164 0.000 0.256 511 D C 0.610 176.875 176.300 -0.058 0.000 1.214 511 D CA 0.241 54.270 54.000 0.048 0.000 0.877 511 D CB 1.063 41.888 40.800 0.040 0.000 1.111 511 D HN -0.019 nan 8.370 nan 0.000 0.478 512 R N 1.546 122.006 120.500 -0.067 0.000 2.359 512 R HA 0.279 4.718 4.340 0.164 0.000 0.231 512 R C 0.938 177.159 176.300 -0.133 0.000 0.913 512 R CA -0.259 55.736 56.100 -0.176 0.000 1.075 512 R CB 0.800 31.063 30.300 -0.062 0.000 1.087 512 R HN 0.338 nan 8.270 nan 0.000 0.515 513 G N -0.461 108.302 108.800 -0.061 0.000 2.507 513 G HA2 0.160 4.219 3.960 0.164 0.000 0.271 513 G HA3 0.160 4.219 3.960 0.164 0.000 0.271 513 G C 0.727 175.611 174.900 -0.028 0.000 1.189 513 G CA -0.504 44.583 45.100 -0.022 0.000 0.859 513 G HN -0.010 nan 8.290 nan 0.000 0.542 514 M N 0.393 119.993 119.600 -0.000 0.000 2.248 514 M HA 0.025 4.603 4.480 0.164 0.000 0.265 514 M C 0.996 177.308 176.300 0.020 0.000 1.079 514 M CA 0.712 56.020 55.300 0.013 0.000 1.150 514 M CB -0.417 32.200 32.600 0.028 0.000 1.366 514 M HN 0.141 nan 8.290 nan 0.000 0.433 515 V N 0.766 120.712 119.914 0.053 0.000 2.521 515 V HA -0.097 4.121 4.120 0.164 0.000 0.286 515 V C -0.131 176.069 176.094 0.177 0.000 1.034 515 V CA -0.203 62.161 62.300 0.107 0.000 1.045 515 V CB -0.395 31.507 31.823 0.133 0.000 0.974 515 V HN 0.719 nan 8.190 nan 0.000 0.480 516 W N 3.405 124.694 121.300 -0.018 0.000 6.914 516 W HA -0.244 4.515 4.660 0.164 0.000 0.401 516 W C 1.123 177.625 176.519 -0.029 0.000 1.503 516 W CA 0.695 58.026 57.345 -0.022 0.000 1.126 516 W CB -0.827 28.625 29.460 -0.014 0.000 2.668 516 W HN 0.765 nan 8.180 nan 0.000 1.631 517 N N 0.766 119.499 118.700 0.056 0.000 2.605 517 N HA -0.009 4.830 4.740 0.164 0.000 0.282 517 N C 1.413 176.914 175.510 -0.015 0.000 1.206 517 N CA 1.259 54.321 53.050 0.020 0.000 1.074 517 N CB 0.397 38.860 38.487 -0.040 0.000 1.434 517 N HN 0.300 nan 8.380 nan 0.000 0.506 518 T N -0.642 113.956 114.554 0.074 0.000 2.867 518 T HA -0.159 4.290 4.350 0.164 0.000 0.268 518 T C 1.432 176.135 174.700 0.005 0.000 1.057 518 T CA 0.858 62.990 62.100 0.053 0.000 1.136 518 T CB -0.102 68.864 68.868 0.164 0.000 0.874 518 T HN 0.268 nan 8.240 nan 0.000 0.466 519 D N 1.455 121.867 120.400 0.021 0.000 2.126 519 D HA -0.138 4.600 4.640 0.164 0.000 0.190 519 D C 1.962 178.248 176.300 -0.024 0.000 1.001 519 D CA 1.299 55.311 54.000 0.020 0.000 0.841 519 D CB -0.587 40.244 40.800 0.052 0.000 0.949 519 D HN 0.362 nan 8.370 nan 0.000 0.446 520 L N 0.073 121.257 121.223 -0.065 0.000 2.017 520 L HA -0.126 4.313 4.340 0.164 0.000 0.208 520 L C 2.514 179.268 176.870 -0.192 0.000 1.073 520 L CA 1.405 56.172 54.840 -0.121 0.000 0.745 520 L CB -0.675 41.300 42.059 -0.141 0.000 0.894 520 L HN -0.009 nan 8.230 nan 0.000 0.432 521 V N 0.001 119.773 119.914 -0.237 0.000 2.332 521 V HA -0.309 3.909 4.120 0.164 0.000 0.248 521 V C 2.494 178.404 176.094 -0.307 0.000 1.055 521 V CA 2.230 64.284 62.300 -0.410 0.000 1.038 521 V CB -0.736 30.866 31.823 -0.369 0.000 0.651 521 V HN 0.538 nan 8.190 nan 0.000 0.450 522 E N -0.469 119.655 120.200 -0.125 0.000 2.274 522 E HA -0.132 4.316 4.350 0.164 0.000 0.194 522 E C 2.187 178.765 176.600 -0.036 0.000 0.996 522 E CA 1.417 57.794 56.400 -0.037 0.000 0.840 522 E CB -0.157 29.555 29.700 0.021 0.000 0.772 522 E HN 0.596 nan 8.360 nan 0.000 0.491 523 T N 1.163 115.676 114.554 -0.067 0.000 2.942 523 T HA -0.027 4.422 4.350 0.164 0.000 0.265 523 T C 1.900 176.557 174.700 -0.072 0.000 1.062 523 T CA 0.485 62.553 62.100 -0.053 0.000 1.139 523 T CB -0.017 68.821 68.868 -0.050 0.000 0.883 523 T HN 0.067 nan 8.240 nan 0.000 0.468 524 L N 0.796 121.934 121.223 -0.142 0.000 2.083 524 L HA -0.069 4.369 4.340 0.164 0.000 0.209 524 L C 2.656 179.522 176.870 -0.007 0.000 1.083 524 L CA 1.363 56.124 54.840 -0.131 0.000 0.752 524 L CB -0.458 41.391 42.059 -0.349 0.000 0.899 524 L HN 0.285 nan 8.230 nan 0.000 0.433 525 E N -0.376 119.826 120.200 0.004 0.000 2.150 525 E HA -0.228 4.221 4.350 0.164 0.000 0.193 525 E C 2.065 178.710 176.600 0.075 0.000 0.985 525 E CA 0.749 57.218 56.400 0.115 0.000 0.814 525 E CB -0.052 29.723 29.700 0.125 0.000 0.752 525 E HN 0.249 nan 8.360 nan 0.000 0.466 526 L N 1.382 122.628 121.223 0.039 0.000 2.056 526 L HA -0.199 4.239 4.340 0.164 0.000 0.207 526 L C 2.088 178.977 176.870 0.032 0.000 1.078 526 L CA 1.753 56.613 54.840 0.033 0.000 0.749 526 L CB -0.346 41.724 42.059 0.019 0.000 0.901 526 L HN 0.051 nan 8.230 nan 0.000 0.433 527 Q N -0.621 119.190 119.800 0.018 0.000 2.077 527 Q HA -0.239 4.200 4.340 0.164 0.000 0.206 527 Q C 1.973 178.010 176.000 0.063 0.000 0.989 527 Q CA 1.903 57.721 55.803 0.025 0.000 0.853 527 Q CB -0.294 28.448 28.738 0.007 0.000 0.907 527 Q HN 0.564 nan 8.270 nan 0.000 0.418 528 N N 0.735 119.474 118.700 0.064 0.000 2.025 528 N HA -0.153 4.686 4.740 0.164 0.000 0.194 528 N C 1.871 177.392 175.510 0.018 0.000 1.044 528 N CA 1.096 54.177 53.050 0.051 0.000 0.851 528 N CB -0.536 38.001 38.487 0.083 0.000 1.036 528 N HN 0.173 nan 8.380 nan 0.000 0.422 529 L N 0.287 121.531 121.223 0.035 0.000 2.043 529 L HA -0.177 4.262 4.340 0.164 0.000 0.212 529 L C 2.339 179.206 176.870 -0.005 0.000 1.075 529 L CA 0.976 55.826 54.840 0.018 0.000 0.752 529 L CB -0.307 41.781 42.059 0.048 0.000 0.891 529 L HN 0.191 nan 8.230 nan 0.000 0.432 530 M N -0.682 118.944 119.600 0.042 0.000 2.086 530 M HA -0.209 4.370 4.480 0.164 0.000 0.261 530 M C 2.378 178.705 176.300 0.045 0.000 1.067 530 M CA 1.817 57.169 55.300 0.088 0.000 1.116 530 M CB -0.991 31.733 32.600 0.206 0.000 1.348 530 M HN 0.253 nan 8.290 nan 0.000 0.407 531 L N -0.977 120.267 121.223 0.036 0.000 2.083 531 L HA -0.272 4.167 4.340 0.164 0.000 0.209 531 L C 2.615 179.390 176.870 -0.157 0.000 1.083 531 L CA 0.959 55.761 54.840 -0.062 0.000 0.752 531 L CB -0.669 41.372 42.059 -0.031 0.000 0.899 531 L HN 0.348 nan 8.230 nan 0.000 0.433 532 C N -0.612 118.561 119.300 -0.211 0.000 2.466 532 C HA -0.065 4.494 4.460 0.164 0.000 0.278 532 C C 3.125 177.904 174.990 -0.352 0.000 1.288 532 C CA 0.613 59.367 59.018 -0.440 0.000 1.722 532 C CB -0.916 26.414 27.740 -0.682 0.000 2.017 532 C HN 0.613 nan 8.230 nan 0.000 0.488 533 A N 0.280 122.993 122.820 -0.179 0.000 1.873 533 A HA -0.089 4.329 4.320 0.164 0.000 0.215 533 A C 1.972 179.535 177.584 -0.035 0.000 1.186 533 A CA 1.382 53.368 52.037 -0.086 0.000 0.616 533 A CB -0.714 18.252 19.000 -0.058 0.000 0.823 533 A HN 0.403 nan 8.150 nan 0.000 0.442 534 L N 0.102 121.304 121.223 -0.034 0.000 1.997 534 L HA -0.287 4.152 4.340 0.164 0.000 0.216 534 L C 2.738 179.641 176.870 0.056 0.000 1.074 534 L CA 2.411 57.261 54.840 0.018 0.000 0.763 534 L CB -1.172 40.800 42.059 -0.145 0.000 0.890 534 L HN 0.531 nan 8.230 nan 0.000 0.434 535 Q N -1.995 117.767 119.800 -0.063 0.000 2.119 535 Q HA -0.159 4.280 4.340 0.164 0.000 0.201 535 Q C 1.986 177.985 176.000 -0.001 0.000 0.972 535 Q CA 1.843 57.612 55.803 -0.058 0.000 0.847 535 Q CB -0.298 28.359 28.738 -0.134 0.000 0.903 535 Q HN 0.518 nan 8.270 nan 0.000 0.433 536 T N 1.357 115.908 114.554 -0.005 0.000 2.684 536 T HA -0.146 4.303 4.350 0.164 0.000 0.267 536 T C 1.798 176.537 174.700 0.065 0.000 1.036 536 T CA 1.066 63.203 62.100 0.062 0.000 1.148 536 T CB -0.122 68.830 68.868 0.141 0.000 0.863 536 T HN 0.259 nan 8.240 nan 0.000 0.436 537 I N -0.791 119.822 120.570 0.072 0.000 2.584 537 I HA -0.025 4.244 4.170 0.164 0.000 0.255 537 I C 1.841 177.941 176.117 -0.028 0.000 1.145 537 I CA 0.863 62.182 61.300 0.031 0.000 1.462 537 I CB 0.084 38.082 38.000 -0.003 0.000 1.102 537 I HN 0.195 nan 8.210 nan 0.000 0.433 538 Y N 0.661 120.939 120.300 -0.037 0.000 2.184 538 Y HA -0.050 4.598 4.550 0.164 0.000 0.290 538 Y C 2.545 178.418 175.900 -0.044 0.000 1.129 538 Y CA 1.699 59.777 58.100 -0.036 0.000 1.144 538 Y CB -0.942 37.491 38.460 -0.045 0.000 0.995 538 Y HN 0.157 nan 8.280 nan 0.000 0.513 539 G N -0.578 108.270 108.800 0.081 0.000 2.422 539 G HA2 -0.247 3.811 3.960 0.164 0.000 0.218 539 G HA3 -0.247 3.811 3.960 0.164 0.000 0.218 539 G C 1.882 176.686 174.900 -0.159 0.000 1.146 539 G CA 0.933 46.022 45.100 -0.019 0.000 0.769 539 G HN 0.463 nan 8.290 nan 0.000 0.547 540 A N 1.379 124.105 122.820 -0.158 0.000 1.933 540 A HA -0.029 4.390 4.320 0.164 0.000 0.218 540 A C 2.178 179.743 177.584 -0.032 0.000 1.175 540 A CA 2.154 54.086 52.037 -0.176 0.000 0.628 540 A CB -0.404 18.619 19.000 0.038 0.000 0.814 540 A HN 0.550 nan 8.150 nan 0.000 0.444 541 E N 0.240 120.412 120.200 -0.047 0.000 2.107 541 E HA 0.064 4.512 4.350 0.164 0.000 0.191 541 E C 1.783 178.343 176.600 -0.066 0.000 0.982 541 E CA 1.439 57.814 56.400 -0.042 0.000 0.809 541 E CB -0.442 29.195 29.700 -0.105 0.000 0.756 541 E HN 0.394 nan 8.360 nan 0.000 0.459 542 A N 0.957 123.729 122.820 -0.079 0.000 1.968 542 A HA -0.027 4.392 4.320 0.164 0.000 0.217 542 A C 1.696 179.010 177.584 -0.450 0.000 1.169 542 A CA 0.690 52.679 52.037 -0.079 0.000 0.638 542 A CB -0.460 18.608 19.000 0.113 0.000 0.812 542 A HN 0.186 nan 8.150 nan 0.000 0.446 543 R N 0.998 121.133 120.500 -0.609 0.000 2.357 543 R HA 0.151 4.590 4.340 0.164 0.000 0.330 543 R C -0.827 174.972 176.300 -0.836 0.000 1.102 543 R CA 0.095 55.525 56.100 -1.116 0.000 0.974 543 R CB -0.089 29.683 30.300 -0.878 0.000 1.002 543 R HN 0.191 nan 8.270 nan 0.000 0.463 544 K N 4.491 124.117 120.400 -1.289 0.000 2.765 544 K HA 0.063 4.482 4.320 0.164 0.000 0.246 544 K C -0.857 175.379 176.600 -0.606 0.000 1.254 544 K CA -0.148 55.597 56.287 -0.902 0.000 1.219 544 K CB 0.303 32.108 32.500 -1.158 0.000 1.747 544 K HN 0.665 nan 8.250 nan 0.000 0.372 545 E N -1.915 118.137 120.200 -0.247 0.000 2.422 545 E HA 0.306 4.755 4.350 0.164 0.000 0.280 545 E C -1.313 175.371 176.600 0.139 0.000 1.091 545 E CA -1.055 55.369 56.400 0.040 0.000 0.849 545 E CB 1.047 30.780 29.700 0.055 0.000 1.353 545 E HN -0.113 nan 8.360 nan 0.000 0.449 546 S N 0.578 116.382 115.700 0.173 0.000 2.520 546 S HA 0.476 5.045 4.470 0.164 0.000 0.324 546 S C -0.861 173.863 174.600 0.207 0.000 1.069 546 S CA -0.695 57.599 58.200 0.158 0.000 1.121 546 S CB 0.544 63.815 63.200 0.118 0.000 0.971 546 S HN 0.433 nan 8.310 nan 0.000 0.463 547 R N 2.402 123.070 120.500 0.280 0.000 2.483 547 R HA 0.544 4.982 4.340 0.164 0.000 0.303 547 R C 0.864 177.374 176.300 0.350 0.000 0.987 547 R CA 0.316 56.602 56.100 0.310 0.000 0.881 547 R CB 0.652 31.162 30.300 0.350 0.000 1.177 547 R HN 0.831 nan 8.270 nan 0.000 0.451 548 G N 2.853 111.794 108.800 0.234 0.000 2.602 548 G HA2 -0.494 3.565 3.960 0.164 0.000 0.310 548 G HA3 -0.494 3.565 3.960 0.164 0.000 0.310 548 G C 0.824 175.844 174.900 0.200 0.000 1.183 548 G CA 0.707 45.924 45.100 0.194 0.000 0.979 548 G HN 0.797 nan 8.290 nan 0.000 0.545 549 A N -0.643 122.351 122.820 0.291 0.000 1.930 549 A HA 0.110 4.529 4.320 0.164 0.000 0.217 549 A C 1.371 179.079 177.584 0.207 0.000 1.175 549 A CA 1.815 54.005 52.037 0.255 0.000 0.627 549 A CB -0.468 18.737 19.000 0.343 0.000 0.815 549 A HN 1.025 nan 8.150 nan 0.000 0.443 550 H N 0.347 119.520 119.070 0.172 0.000 2.864 550 H HA 0.489 5.143 4.556 0.164 0.000 0.281 550 H C -0.810 174.523 175.328 0.008 0.000 1.093 550 H CA 0.271 56.311 56.048 -0.013 0.000 1.453 550 H CB 0.307 29.912 29.762 -0.262 0.000 1.462 550 H HN 0.241 nan 8.280 nan 0.000 0.480 551 A N 7.714 130.316 122.820 -0.363 0.000 2.323 551 A HA 0.392 4.810 4.320 0.164 0.000 0.305 551 A C -0.283 177.166 177.584 -0.225 0.000 1.275 551 A CA -0.906 50.989 52.037 -0.236 0.000 0.804 551 A CB 0.584 19.424 19.000 -0.266 0.000 1.152 551 A HN 0.644 nan 8.150 nan 0.000 0.487 552 R N 1.706 122.119 120.500 -0.145 0.000 2.368 552 R HA 0.319 4.758 4.340 0.164 0.000 0.302 552 R C -0.073 176.259 176.300 0.053 0.000 1.002 552 R CA -0.271 55.807 56.100 -0.038 0.000 0.929 552 R CB 1.280 31.620 30.300 0.067 0.000 1.073 552 R HN 0.828 nan 8.270 nan 0.000 0.464 553 E N 0.837 121.058 120.200 0.034 0.000 2.463 553 E HA 0.009 4.458 4.350 0.164 0.000 0.193 553 E C -0.094 176.449 176.600 -0.095 0.000 1.041 553 E CA 0.148 56.544 56.400 -0.006 0.000 0.879 553 E CB 0.561 30.245 29.700 -0.028 0.000 0.997 553 E HN 0.519 nan 8.360 nan 0.000 0.478 554 D N 0.075 120.383 120.400 -0.153 0.000 2.379 554 D HA 0.007 4.746 4.640 0.164 0.000 0.218 554 D C 0.164 176.001 176.300 -0.772 0.000 1.006 554 D CA 0.410 54.118 54.000 -0.486 0.000 0.893 554 D CB 0.340 40.782 40.800 -0.596 0.000 1.019 554 D HN 0.103 nan 8.370 nan 0.000 0.503 555 F N 2.070 122.031 119.950 0.017 0.000 2.769 555 F HA 0.238 4.864 4.527 0.164 0.000 0.358 555 F C 1.192 177.017 175.800 0.041 0.000 1.285 555 F CA -0.877 57.144 58.000 0.035 0.000 1.199 555 F CB 1.116 40.136 39.000 0.034 0.000 1.558 555 F HN -0.292 nan 8.300 nan 0.000 0.583 556 K N -0.663 119.822 120.400 0.141 0.000 2.487 556 K HA 0.107 4.526 4.320 0.164 0.000 0.192 556 K C -0.102 176.585 176.600 0.144 0.000 1.027 556 K CA 0.377 56.740 56.287 0.127 0.000 1.054 556 K CB 0.415 32.969 32.500 0.091 0.000 0.824 556 K HN 0.337 nan 8.250 nan 0.000 0.510 557 E N 2.033 122.335 120.200 0.170 0.000 2.331 557 E HA 0.147 4.595 4.350 0.164 0.000 0.272 557 E C -0.279 176.432 176.600 0.185 0.000 1.036 557 E CA -0.461 56.038 56.400 0.165 0.000 0.864 557 E CB 1.119 30.917 29.700 0.164 0.000 1.035 557 E HN -0.015 nan 8.360 nan 0.000 0.408 558 R N 1.998 122.601 120.500 0.172 0.000 2.291 558 R HA 0.151 4.590 4.340 0.164 0.000 0.333 558 R C -0.775 175.642 176.300 0.195 0.000 1.082 558 R CA -0.206 56.008 56.100 0.189 0.000 0.948 558 R CB 0.022 30.425 30.300 0.172 0.000 1.009 558 R HN 0.191 nan 8.270 nan 0.000 0.460 559 V N 5.486 125.542 119.914 0.237 0.000 2.304 559 V HA 0.130 4.348 4.120 0.164 0.000 0.262 559 V C 0.337 176.563 176.094 0.220 0.000 1.061 559 V CA -0.403 62.037 62.300 0.234 0.000 0.872 559 V CB 0.828 32.838 31.823 0.312 0.000 1.077 559 V HN 0.567 nan 8.190 nan 0.000 0.480 560 D N 2.862 123.357 120.400 0.158 0.000 2.494 560 D HA 0.307 5.046 4.640 0.164 0.000 0.259 560 D C 0.949 177.170 176.300 -0.132 0.000 1.109 560 D CA -0.598 53.464 54.000 0.103 0.000 1.040 560 D CB 1.448 42.419 40.800 0.285 0.000 1.175 560 D HN 0.465 nan 8.370 nan 0.000 0.584 561 E N -0.640 119.311 120.200 -0.415 0.000 2.204 561 E HA -0.082 4.367 4.350 0.164 0.000 0.194 561 E C -0.124 176.082 176.600 -0.657 0.000 0.989 561 E CA 1.238 57.212 56.400 -0.710 0.000 0.824 561 E CB -0.132 29.139 29.700 -0.716 0.000 0.756 561 E HN 0.370 nan 8.360 nan 0.000 0.477 562 Y N -0.595 119.495 120.300 -0.349 0.000 2.633 562 Y HA 0.300 4.949 4.550 0.166 0.000 0.339 562 Y C -0.392 175.280 175.900 -0.379 0.000 1.045 562 Y CA -1.623 56.175 58.100 -0.503 0.000 1.098 562 Y CB 1.187 39.081 38.460 -0.943 0.000 1.296 562 Y HN -0.275 nan 8.280 nan 0.000 0.494 563 D N 0.418 120.759 120.400 -0.098 0.000 2.453 563 D HA 0.081 4.820 4.640 0.164 0.000 0.223 563 D C -0.300 175.941 176.300 -0.098 0.000 1.183 563 D CA 0.248 54.221 54.000 -0.046 0.000 0.933 563 D CB -0.242 40.550 40.800 -0.014 0.000 1.038 563 D HN 0.442 nan 8.370 nan 0.000 0.513 564 Y N 0.961 121.257 120.300 -0.008 0.000 2.578 564 Y HA -0.060 4.589 4.550 0.165 0.000 0.297 564 Y C 2.223 178.076 175.900 -0.079 0.000 1.176 564 Y CA 0.371 58.426 58.100 -0.077 0.000 1.315 564 Y CB 0.117 38.482 38.460 -0.158 0.000 1.031 564 Y HN 0.356 nan 8.280 nan 0.000 0.524 565 S N -0.307 115.434 115.700 0.068 0.000 2.631 565 S HA 0.133 4.702 4.470 0.164 0.000 0.217 565 S C 0.189 174.798 174.600 0.015 0.000 0.958 565 S CA -0.464 57.760 58.200 0.039 0.000 0.920 565 S CB -0.529 62.697 63.200 0.043 0.000 0.776 565 S HN 0.441 nan 8.310 nan 0.000 0.517 566 K N -0.822 119.575 120.400 -0.004 0.000 2.548 566 K HA 0.595 5.014 4.320 0.164 0.000 0.282 566 K C -3.448 173.125 176.600 -0.045 0.000 1.006 566 K CA -2.376 53.899 56.287 -0.020 0.000 0.892 566 K CB -0.419 32.070 32.500 -0.019 0.000 1.499 566 K HN -0.259 nan 8.250 nan 0.000 0.433 567 P HA -0.126 nan 4.420 nan 0.000 0.255 567 P C -0.399 176.836 177.300 -0.109 0.000 1.151 567 P CA 0.148 63.211 63.100 -0.062 0.000 0.767 567 P CB -0.044 31.627 31.700 -0.049 0.000 0.736 568 I N 2.409 122.894 120.570 -0.142 0.000 2.882 568 I HA 0.008 4.276 4.170 0.164 0.000 0.286 568 I C 1.065 177.039 176.117 -0.237 0.000 1.139 568 I CA 0.483 61.624 61.300 -0.265 0.000 1.379 568 I CB 0.066 37.908 38.000 -0.264 0.000 1.410 568 I HN 0.396 nan 8.210 nan 0.000 0.594 569 Q N 3.725 123.323 119.800 -0.338 0.000 2.502 569 Q HA -0.154 4.284 4.340 0.164 0.000 0.273 569 Q C -0.083 175.856 176.000 -0.102 0.000 1.127 569 Q CA 1.021 56.696 55.803 -0.213 0.000 0.952 569 Q CB -1.804 26.835 28.738 -0.166 0.000 1.333 569 Q HN 1.038 nan 8.270 nan 0.000 0.494 570 G N 0.495 109.244 108.800 -0.085 0.000 4.904 570 G HA2 0.483 4.542 3.960 0.164 0.000 0.265 570 G HA3 0.483 4.542 3.960 0.164 0.000 0.265 570 G C -0.430 174.459 174.900 -0.017 0.000 1.227 570 G CA 0.076 45.152 45.100 -0.039 0.000 0.926 570 G HN 0.084 nan 8.290 nan 0.000 0.581 571 Q N -0.096 119.712 119.800 0.013 0.000 2.578 571 Q HA 0.243 4.682 4.340 0.164 0.000 0.284 571 Q C -1.276 174.801 176.000 0.128 0.000 0.960 571 Q CA -0.800 55.040 55.803 0.061 0.000 0.809 571 Q CB 1.843 30.622 28.738 0.068 0.000 1.462 571 Q HN 0.266 nan 8.270 nan 0.000 0.392 572 Q N 2.296 122.143 119.800 0.078 0.000 2.322 572 Q HA 0.283 4.721 4.340 0.164 0.000 0.256 572 Q C -0.871 175.080 176.000 -0.082 0.000 0.960 572 Q CA -0.261 55.556 55.803 0.024 0.000 0.934 572 Q CB 1.303 30.036 28.738 -0.009 0.000 1.200 572 Q HN 0.376 nan 8.270 nan 0.000 0.435 573 K N 2.571 122.876 120.400 -0.158 0.000 2.401 573 K HA 0.067 4.486 4.320 0.164 0.000 0.278 573 K C -0.429 175.982 176.600 -0.313 0.000 1.018 573 K CA 0.020 55.986 56.287 -0.534 0.000 0.981 573 K CB 0.631 32.909 32.500 -0.370 0.000 0.933 573 K HN 0.333 nan 8.250 nan 0.000 0.477 574 K N 4.452 124.640 120.400 -0.353 0.000 2.144 574 K HA 0.243 4.662 4.320 0.164 0.000 0.270 574 K C -2.335 174.247 176.600 -0.029 0.000 1.005 574 K CA -1.846 54.353 56.287 -0.147 0.000 0.932 574 K CB 0.852 33.288 32.500 -0.107 0.000 1.021 574 K HN 0.437 nan 8.250 nan 0.000 0.462 575 P HA -0.063 nan 4.420 nan 0.000 0.269 575 P C 0.104 177.430 177.300 0.043 0.000 1.209 575 P CA -0.072 63.046 63.100 0.030 0.000 0.776 575 P CB 0.346 32.038 31.700 -0.014 0.000 0.876 576 F N 2.132 122.041 119.950 -0.068 0.000 2.087 576 F HA -0.279 4.346 4.527 0.164 0.000 0.299 576 F C 1.771 177.256 175.800 -0.525 0.000 1.100 576 F CA 1.585 59.459 58.000 -0.209 0.000 1.226 576 F CB -0.045 38.892 39.000 -0.104 0.000 0.983 576 F HN 0.316 nan 8.300 nan 0.000 0.479 577 Q N 0.478 120.061 119.800 -0.363 0.000 2.247 577 Q HA 0.035 4.473 4.340 0.164 0.000 0.234 577 Q C 0.300 175.967 176.000 -0.555 0.000 0.899 577 Q CA 0.443 55.920 55.803 -0.543 0.000 0.951 577 Q CB -0.052 28.552 28.738 -0.224 0.000 1.057 577 Q HN 0.620 nan 8.270 nan 0.000 0.444 578 E N 0.725 120.588 120.200 -0.562 0.000 2.572 578 E HA 0.054 4.503 4.350 0.164 0.000 0.220 578 E C 0.034 176.364 176.600 -0.450 0.000 0.945 578 E CA -0.032 56.120 56.400 -0.414 0.000 1.070 578 E CB 0.617 30.201 29.700 -0.193 0.000 1.090 578 E HN 0.587 nan 8.360 nan 0.000 0.506 579 H N -2.874 115.827 119.070 -0.615 0.000 2.864 579 H HA 0.225 4.880 4.556 0.165 0.000 0.354 579 H C -0.514 174.339 175.328 -0.791 0.000 1.208 579 H CA -0.937 54.791 56.048 -0.533 0.000 1.191 579 H CB 0.404 30.005 29.762 -0.268 0.000 1.889 579 H HN -0.046 nan 8.280 nan 0.000 0.574 580 W N -0.053 121.201 121.300 -0.076 0.000 3.005 580 W HA 0.344 5.101 4.660 0.163 0.000 0.374 580 W C 1.019 177.531 176.519 -0.012 0.000 1.076 580 W CA -0.580 56.673 57.345 -0.155 0.000 1.794 580 W CB 0.797 30.205 29.460 -0.087 0.000 1.113 580 W HN 0.316 nan 8.180 nan 0.000 0.584 581 R N 3.574 124.268 120.500 0.323 0.000 3.688 581 R HA 0.075 4.513 4.340 0.164 0.000 0.194 581 R C -0.149 176.252 176.300 0.168 0.000 1.677 581 R CA 0.544 56.798 56.100 0.256 0.000 1.351 581 R CB -0.901 29.538 30.300 0.233 0.000 1.338 581 R HN 0.070 nan 8.270 nan 0.000 0.731 582 K N 0.186 120.625 120.400 0.065 0.000 2.625 582 K HA 0.201 4.620 4.320 0.164 0.000 0.284 582 K C -1.440 175.221 176.600 0.101 0.000 0.984 582 K CA -1.034 55.286 56.287 0.056 0.000 0.865 582 K CB 0.847 33.297 32.500 -0.082 0.000 1.468 582 K HN 0.120 nan 8.250 nan 0.000 0.407 583 H N 0.990 120.245 119.070 0.308 0.000 2.548 583 H HA 0.173 4.828 4.556 0.164 0.000 0.331 583 H C -0.362 175.168 175.328 0.336 0.000 1.093 583 H CA -0.114 56.098 56.048 0.273 0.000 1.367 583 H CB 1.575 31.434 29.762 0.162 0.000 1.455 583 H HN 0.493 nan 8.280 nan 0.000 0.519 584 T N 5.564 120.372 114.554 0.424 0.000 2.738 584 T HA 0.207 4.655 4.350 0.164 0.000 0.293 584 T C 0.886 175.567 174.700 -0.033 0.000 0.913 584 T CA -0.418 61.776 62.100 0.157 0.000 1.103 584 T CB -0.289 68.689 68.868 0.183 0.000 0.880 584 T HN 0.209 nan 8.240 nan 0.000 0.526 585 L N 3.943 125.037 121.223 -0.215 0.000 2.289 585 L HA 0.505 4.944 4.340 0.164 0.000 0.285 585 L C 0.565 177.244 176.870 -0.319 0.000 1.049 585 L CA -0.564 54.117 54.840 -0.265 0.000 0.804 585 L CB 1.107 43.001 42.059 -0.276 0.000 1.195 585 L HN 0.639 nan 8.230 nan 0.000 0.428 586 S N 1.714 117.190 115.700 -0.374 0.000 2.521 586 S HA 0.736 5.305 4.470 0.164 0.000 0.295 586 S C -1.049 173.278 174.600 -0.455 0.000 1.098 586 S CA -0.800 57.223 58.200 -0.294 0.000 0.999 586 S CB 1.301 64.392 63.200 -0.182 0.000 1.034 586 S HN 0.344 nan 8.310 nan 0.000 0.483 587 Y N 0.498 120.721 120.300 -0.129 0.000 2.598 587 Y HA 0.800 5.448 4.550 0.165 0.000 0.340 587 Y C -0.112 175.694 175.900 -0.156 0.000 1.038 587 Y CA -1.096 56.932 58.100 -0.121 0.000 1.100 587 Y CB 2.042 40.443 38.460 -0.098 0.000 1.281 587 Y HN 0.736 nan 8.280 nan 0.000 0.488 588 V N 1.223 121.148 119.914 0.018 0.000 2.752 588 V HA 0.360 4.578 4.120 0.164 0.000 0.302 588 V C -1.708 174.340 176.094 -0.077 0.000 1.133 588 V CA -0.658 61.580 62.300 -0.103 0.000 0.919 588 V CB 1.709 33.405 31.823 -0.212 0.000 1.026 588 V HN 0.811 nan 8.190 nan 0.000 0.429 589 D N 4.734 125.077 120.400 -0.096 0.000 2.344 589 D HA 0.242 4.981 4.640 0.164 0.000 0.253 589 D C 1.102 177.369 176.300 -0.055 0.000 1.255 589 D CA 0.363 54.326 54.000 -0.062 0.000 0.894 589 D CB 1.688 42.453 40.800 -0.059 0.000 1.067 589 D HN 0.385 nan 8.370 nan 0.000 0.492 590 V N 4.345 124.258 119.914 -0.002 0.000 2.469 590 V HA -0.267 3.952 4.120 0.164 0.000 0.251 590 V C 2.117 178.307 176.094 0.160 0.000 1.064 590 V CA 1.634 63.985 62.300 0.086 0.000 1.066 590 V CB -0.444 31.430 31.823 0.084 0.000 0.667 590 V HN 0.503 nan 8.190 nan 0.000 0.461 591 K N 0.739 121.188 120.400 0.082 0.000 2.148 591 K HA -0.093 4.326 4.320 0.164 0.000 0.204 591 K C 1.883 178.548 176.600 0.107 0.000 1.050 591 K CA 1.810 58.144 56.287 0.078 0.000 0.942 591 K CB -0.345 32.174 32.500 0.032 0.000 0.724 591 K HN 0.718 nan 8.250 nan 0.000 0.446 592 T N -4.990 109.613 114.554 0.082 0.000 3.004 592 T HA 0.274 4.722 4.350 0.164 0.000 0.266 592 T C 1.228 175.940 174.700 0.020 0.000 0.986 592 T CA 0.027 62.169 62.100 0.070 0.000 0.902 592 T CB 0.841 69.718 68.868 0.015 0.000 1.118 592 T HN 0.204 nan 8.240 nan 0.000 0.522 593 G N 2.222 110.946 108.800 -0.128 0.000 2.198 593 G HA2 -0.296 3.762 3.960 0.164 0.000 0.260 593 G HA3 -0.296 3.762 3.960 0.164 0.000 0.260 593 G C -0.103 174.550 174.900 -0.412 0.000 1.025 593 G CA 0.368 45.123 45.100 -0.574 0.000 0.769 593 G HN 0.815 nan 8.290 nan 0.000 0.507 594 K N 0.389 120.631 120.400 -0.265 0.000 2.339 594 K HA 0.458 4.877 4.320 0.164 0.000 0.286 594 K C 0.313 176.725 176.600 -0.314 0.000 1.050 594 K CA -0.555 55.572 56.287 -0.267 0.000 0.956 594 K CB 0.727 33.135 32.500 -0.153 0.000 0.990 594 K HN 0.010 nan 8.250 nan 0.000 0.475 595 V N 5.066 124.693 119.914 -0.477 0.000 2.339 595 V HA 0.070 4.289 4.120 0.164 0.000 0.261 595 V C -0.008 175.952 176.094 -0.223 0.000 1.058 595 V CA -0.538 61.520 62.300 -0.403 0.000 0.897 595 V CB 0.452 31.896 31.823 -0.631 0.000 1.052 595 V HN 0.860 nan 8.190 nan 0.000 0.480 596 S N 6.819 122.460 115.700 -0.098 0.000 2.585 596 S HA 0.897 5.466 4.470 0.164 0.000 0.277 596 S C -0.550 174.077 174.600 0.046 0.000 1.241 596 S CA -0.751 57.433 58.200 -0.027 0.000 1.041 596 S CB 1.732 64.907 63.200 -0.041 0.000 0.987 596 S HN 0.757 nan 8.310 nan 0.000 0.512 597 L N -1.096 120.148 121.223 0.036 0.000 2.472 597 L HA 0.768 5.207 4.340 0.164 0.000 0.260 597 L C -1.053 175.752 176.870 -0.109 0.000 0.963 597 L CA -0.915 53.914 54.840 -0.018 0.000 0.829 597 L CB 1.771 43.771 42.059 -0.100 0.000 1.348 597 L HN 0.655 nan 8.230 nan 0.000 0.408 598 E N 1.039 121.113 120.200 -0.211 0.000 2.447 598 E HA 0.683 5.131 4.350 0.164 0.000 0.251 598 E C -1.855 174.358 176.600 -0.645 0.000 0.910 598 E CA -0.832 55.435 56.400 -0.222 0.000 0.841 598 E CB 2.286 32.003 29.700 0.029 0.000 1.403 598 E HN 0.567 nan 8.360 nan 0.000 0.400 599 Y N -0.512 119.811 120.300 0.039 0.000 2.544 599 Y HA 0.434 5.083 4.550 0.164 0.000 0.342 599 Y C -0.667 175.292 175.900 0.099 0.000 1.062 599 Y CA -1.117 57.049 58.100 0.110 0.000 1.023 599 Y CB 2.010 40.577 38.460 0.177 0.000 1.308 599 Y HN 0.416 nan 8.280 nan 0.000 0.457 600 R N 1.418 122.132 120.500 0.357 0.000 2.771 600 R HA 0.717 5.155 4.340 0.164 0.000 0.274 600 R C -3.483 173.122 176.300 0.508 0.000 0.987 600 R CA -2.203 54.105 56.100 0.346 0.000 0.908 600 R CB 2.378 32.783 30.300 0.175 0.000 1.213 600 R HN 0.226 nan 8.270 nan 0.000 0.468 601 P HA 0.044 nan 4.420 nan 0.000 0.275 601 P C -0.047 177.470 177.300 0.362 0.000 1.228 601 P CA -0.522 62.846 63.100 0.448 0.000 0.786 601 P CB 1.130 33.013 31.700 0.305 0.000 0.927 602 V N 1.024 121.081 119.914 0.238 0.000 2.614 602 V HA 0.246 4.465 4.120 0.164 0.000 0.291 602 V C 0.545 176.776 176.094 0.227 0.000 1.049 602 V CA -0.464 61.946 62.300 0.183 0.000 1.038 602 V CB -0.423 31.414 31.823 0.023 0.000 0.980 602 V HN 0.272 nan 8.190 nan 0.000 0.481 603 I N 4.070 124.785 120.570 0.242 0.000 2.379 603 I HA 0.238 4.506 4.170 0.164 0.000 0.290 603 I C 0.611 176.844 176.117 0.193 0.000 1.063 603 I CA 0.154 61.574 61.300 0.199 0.000 1.351 603 I CB 0.745 38.855 38.000 0.183 0.000 1.410 603 I HN 0.665 nan 8.210 nan 0.000 0.505 604 D N 4.117 124.629 120.400 0.186 0.000 2.277 604 D HA -0.016 4.723 4.640 0.164 0.000 0.209 604 D C 0.555 176.977 176.300 0.204 0.000 0.970 604 D CA 0.744 54.864 54.000 0.200 0.000 0.874 604 D CB 0.223 41.135 40.800 0.187 0.000 0.982 604 D HN 0.465 nan 8.370 nan 0.000 0.504 605 K N 0.883 121.385 120.400 0.170 0.000 2.326 605 K HA 0.302 4.721 4.320 0.164 0.000 0.275 605 K C 0.436 177.135 176.600 0.166 0.000 1.018 605 K CA -0.352 56.027 56.287 0.153 0.000 0.962 605 K CB 0.607 33.174 32.500 0.112 0.000 0.953 605 K HN -0.089 nan 8.250 nan 0.000 0.475 606 T N -0.284 114.375 114.554 0.176 0.000 2.814 606 T HA 0.206 4.654 4.350 0.164 0.000 0.284 606 T C 1.212 175.955 174.700 0.072 0.000 0.998 606 T CA -0.882 61.341 62.100 0.205 0.000 0.935 606 T CB 0.329 69.358 68.868 0.268 0.000 1.167 606 T HN 0.528 nan 8.240 nan 0.000 0.545 607 L N 0.029 121.221 121.223 -0.051 0.000 2.217 607 L HA 0.177 4.615 4.340 0.164 0.000 0.211 607 L C 0.814 177.617 176.870 -0.112 0.000 1.107 607 L CA 0.886 55.560 54.840 -0.278 0.000 0.783 607 L CB -0.297 41.367 42.059 -0.658 0.000 0.919 607 L HN 0.685 nan 8.230 nan 0.000 0.442 608 N N -0.861 117.878 118.700 0.066 0.000 2.699 608 N HA 0.021 4.860 4.740 0.164 0.000 0.271 608 N C 0.264 175.858 175.510 0.140 0.000 1.216 608 N CA -0.177 52.940 53.050 0.112 0.000 0.844 608 N CB 1.108 39.672 38.487 0.129 0.000 1.462 608 N HN -0.103 nan 8.380 nan 0.000 0.555 609 E N 3.218 123.470 120.200 0.085 0.000 2.130 609 E HA -0.082 4.366 4.350 0.164 0.000 0.196 609 E C 1.402 178.024 176.600 0.037 0.000 0.998 609 E CA 2.022 58.458 56.400 0.060 0.000 0.806 609 E CB -0.017 29.715 29.700 0.054 0.000 0.738 609 E HN 0.638 nan 8.360 nan 0.000 0.459 610 A N 0.050 122.896 122.820 0.043 0.000 1.969 610 A HA -0.145 4.274 4.320 0.164 0.000 0.218 610 A C 2.003 179.601 177.584 0.023 0.000 1.169 610 A CA 1.803 53.857 52.037 0.028 0.000 0.635 610 A CB -0.459 18.560 19.000 0.033 0.000 0.810 610 A HN 0.330 nan 8.150 nan 0.000 0.445 611 D N -2.290 118.144 120.400 0.057 0.000 2.277 611 D HA 0.049 4.788 4.640 0.164 0.000 0.209 611 D C -0.090 176.158 176.300 -0.086 0.000 0.970 611 D CA 0.615 54.648 54.000 0.056 0.000 0.874 611 D CB 0.317 41.245 40.800 0.213 0.000 0.982 611 D HN 0.241 nan 8.370 nan 0.000 0.504 612 C N 1.262 120.497 119.300 -0.109 0.000 2.781 612 C HA 0.789 5.348 4.460 0.164 0.000 0.348 612 C C -0.360 174.514 174.990 -0.194 0.000 1.051 612 C CA -0.811 58.003 59.018 -0.340 0.000 1.347 612 C CB -0.402 26.873 27.740 -0.774 0.000 1.846 612 C HN 0.322 nan 8.230 nan 0.000 0.473 613 A N 4.604 127.365 122.820 -0.099 0.000 2.440 613 A HA 0.511 4.929 4.320 0.164 0.000 0.251 613 A C 0.678 178.340 177.584 0.129 0.000 1.089 613 A CA 0.467 52.516 52.037 0.021 0.000 0.779 613 A CB 0.169 19.183 19.000 0.023 0.000 1.022 613 A HN 0.883 nan 8.150 nan 0.000 0.492 614 T N 2.273 116.928 114.554 0.170 0.000 2.871 614 T HA 0.248 4.697 4.350 0.164 0.000 0.296 614 T C 0.249 175.136 174.700 0.313 0.000 0.998 614 T CA 0.256 62.518 62.100 0.270 0.000 1.162 614 T CB -0.067 68.924 68.868 0.207 0.000 0.947 614 T HN 0.402 nan 8.240 nan 0.000 0.536 615 V N 8.832 129.011 119.914 0.442 0.000 2.368 615 V HA 0.238 4.456 4.120 0.164 0.000 0.266 615 V C -1.864 174.489 176.094 0.433 0.000 1.045 615 V CA -1.805 60.776 62.300 0.467 0.000 0.899 615 V CB 0.594 32.743 31.823 0.544 0.000 1.006 615 V HN 0.714 nan 8.190 nan 0.000 0.470 616 P HA 0.308 nan 4.420 nan 0.000 0.274 616 P C -2.699 174.286 177.300 -0.524 0.000 1.246 616 P CA -1.816 61.250 63.100 -0.057 0.000 0.795 616 P CB -0.103 31.571 31.700 -0.043 0.000 1.006 617 P HA 0.263 nan 4.420 nan 0.000 0.268 617 P C -0.758 175.717 177.300 -1.374 0.000 1.205 617 P CA 0.614 62.389 63.100 -2.209 0.000 0.771 617 P CB 0.303 30.766 31.700 -2.061 0.000 0.858 618 A N 2.705 124.697 122.820 -1.381 0.000 2.533 618 A HA 0.605 5.023 4.320 0.164 0.000 0.293 618 A C -0.800 176.618 177.584 -0.278 0.000 1.228 618 A CA -0.824 50.912 52.037 -0.502 0.000 0.689 618 A CB 0.442 19.321 19.000 -0.202 0.000 1.303 618 A HN 0.408 nan 8.150 nan 0.000 0.444 619 I N 1.245 121.778 120.570 -0.061 0.000 2.662 619 I HA 0.135 4.404 4.170 0.164 0.000 0.285 619 I C 0.906 177.079 176.117 0.093 0.000 1.161 619 I CA 0.575 61.891 61.300 0.026 0.000 1.415 619 I CB 0.188 38.210 38.000 0.037 0.000 1.385 619 I HN 0.552 nan 8.210 nan 0.000 0.552 620 R N 6.398 126.990 120.500 0.153 0.000 2.239 620 R HA 0.495 4.934 4.340 0.164 0.000 0.332 620 R C -0.860 175.513 176.300 0.122 0.000 0.988 620 R CA -0.196 56.022 56.100 0.197 0.000 0.859 620 R CB 0.784 31.297 30.300 0.355 0.000 1.148 620 R HN 0.827 nan 8.270 nan 0.000 0.482 621 S N 2.674 118.386 115.700 0.021 0.000 2.550 621 S HA 0.497 5.066 4.470 0.164 0.000 0.270 621 S C -1.350 173.191 174.600 -0.097 0.000 1.145 621 S CA -0.817 57.417 58.200 0.057 0.000 0.852 621 S CB 1.173 64.420 63.200 0.078 0.000 1.119 621 S HN 0.452 nan 8.310 nan 0.000 0.465 622 Y N 0.000 120.344 120.300 0.074 0.000 2.660 622 Y HA 0.000 4.649 4.550 0.165 0.000 0.201 622 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 622 Y CB 0.000 38.483 38.460 0.037 0.000 1.050 622 Y HN 0.000 nan 8.280 nan 0.000 0.758