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 2eph_1_B DATA FIRST_RESID 3 DATA SEQUENCE CTEYMNAPKK LPADVAEELA TTAQKLVQAG KGILAADEST QTIKKRFDNI DATA SEQUENCE KLENTIENRA SYRDLLFGTK GLGKFISGAI LFEETLFQKN EAGVPMVNLL DATA SEQUENCE HNENIIPGIK VDKGLVNIPC TDEEKSTQGL DGLAERCKEY YKAGARFAKW DATA SEQUENCE RTVLVIDTAK GKPTDLSIHE TAWGLARYAS ICQQNRLVPI VEPEILADGP DATA SEQUENCE HSIEVCAVVT QKVLSCVFKA LQENGVLLEG ALLKPNMVTA GYECTAKTTT DATA SEQUENCE QDVGFLTVRT LRRTVPPALP GVVFLSGGQS EEEASVNLNS INALGPHPWA DATA SEQUENCE LTFSYGRALQ ASVLNTWQGK KENVAKAREV LLQRAEANSL ATYGKYKGG 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.998 174.990 0.013 0.000 1.270 3 C CA 0.000 59.024 59.018 0.010 0.000 1.963 3 C CB 0.000 27.745 27.740 0.008 0.000 2.134 4 T N 2.919 117.483 114.554 0.017 0.000 2.780 4 T HA 0.527 4.876 4.350 -0.002 0.000 0.294 4 T C -0.587 174.133 174.700 0.034 0.000 0.949 4 T CA 0.243 62.354 62.100 0.019 0.000 1.074 4 T CB 1.205 70.084 68.868 0.017 0.000 0.910 4 T HN 0.503 nan 8.240 nan 0.000 0.501 5 E N 1.219 121.439 120.200 0.033 0.000 2.349 5 E HA 0.197 4.546 4.350 -0.002 0.000 0.262 5 E C -0.678 175.974 176.600 0.086 0.000 1.088 5 E CA -0.594 55.842 56.400 0.059 0.000 0.899 5 E CB 0.378 30.104 29.700 0.042 0.000 1.044 5 E HN 0.602 nan 8.360 nan 0.000 0.420 6 Y N 2.179 122.480 120.300 0.001 0.000 2.637 6 Y HA -0.010 4.539 4.550 -0.002 0.000 0.350 6 Y C 0.805 176.707 175.900 0.003 0.000 1.069 6 Y CA 0.001 58.102 58.100 0.003 0.000 1.397 6 Y CB 0.242 38.704 38.460 0.004 0.000 1.163 6 Y HN 0.604 nan 8.280 nan 0.000 0.527 7 M N 3.790 123.200 119.600 -0.316 0.000 2.156 7 M HA -0.124 4.355 4.480 -0.002 0.000 0.264 7 M C 1.098 177.249 176.300 -0.249 0.000 1.067 7 M CA 1.169 56.339 55.300 -0.216 0.000 1.131 7 M CB -0.399 32.099 32.600 -0.171 0.000 1.368 7 M HN 0.702 nan 8.290 nan 0.000 0.416 8 N N 1.053 119.464 118.700 -0.482 0.000 3.103 8 N HA 0.330 5.070 4.740 -0.002 0.000 0.305 8 N C -1.386 174.092 175.510 -0.055 0.000 1.232 8 N CA -0.029 52.859 53.050 -0.270 0.000 1.190 8 N CB -0.058 38.258 38.487 -0.284 0.000 1.461 8 N HN 0.229 nan 8.380 nan 0.000 0.538 9 A N 2.088 124.918 122.820 0.017 0.000 2.577 9 A HA 0.418 4.737 4.320 -0.002 0.000 0.297 9 A C -2.769 174.849 177.584 0.057 0.000 1.060 9 A CA -1.019 51.086 52.037 0.113 0.000 0.697 9 A CB 0.912 20.055 19.000 0.238 0.000 1.281 9 A HN 0.265 nan 8.150 nan 0.000 0.402 10 P HA 0.264 nan 4.420 nan 0.000 0.265 10 P C -0.451 176.857 177.300 0.014 0.000 1.193 10 P CA 0.148 63.258 63.100 0.017 0.000 0.765 10 P CB 0.437 32.138 31.700 0.001 0.000 0.823 11 K N 1.765 122.165 120.400 -0.000 0.000 2.090 11 K HA 0.425 4.744 4.320 -0.002 0.000 0.250 11 K C -0.210 176.383 176.600 -0.012 0.000 1.004 11 K CA -0.965 55.321 56.287 -0.001 0.000 0.919 11 K CB 0.871 33.367 32.500 -0.005 0.000 1.045 11 K HN 0.179 nan 8.250 nan 0.000 0.471 12 K N 0.842 121.237 120.400 -0.010 0.000 2.258 12 K HA 0.142 4.461 4.320 -0.002 0.000 0.264 12 K C -0.089 176.494 176.600 -0.028 0.000 1.007 12 K CA -0.773 55.505 56.287 -0.016 0.000 0.941 12 K CB 0.309 32.803 32.500 -0.010 0.000 0.966 12 K HN 0.255 nan 8.250 nan 0.000 0.480 13 L N 3.629 124.831 121.223 -0.035 0.000 2.456 13 L HA 0.126 4.465 4.340 -0.002 0.000 0.272 13 L C -1.766 175.084 176.870 -0.034 0.000 1.189 13 L CA -1.535 53.280 54.840 -0.042 0.000 0.846 13 L CB -0.501 41.529 42.059 -0.049 0.000 1.111 13 L HN 0.556 nan 8.230 nan 0.000 0.475 14 P HA 0.037 nan 4.420 nan 0.000 0.266 14 P C 0.428 177.710 177.300 -0.029 0.000 1.195 14 P CA -0.159 62.923 63.100 -0.031 0.000 0.768 14 P CB 0.544 32.222 31.700 -0.035 0.000 0.838 15 A N 3.888 126.696 122.820 -0.022 0.000 1.915 15 A HA -0.298 4.021 4.320 -0.002 0.000 0.220 15 A C 1.655 179.228 177.584 -0.019 0.000 1.198 15 A CA 2.603 54.629 52.037 -0.018 0.000 0.647 15 A CB -1.497 17.495 19.000 -0.013 0.000 0.825 15 A HN 0.594 nan 8.150 nan 0.000 0.456 16 D N -0.399 119.989 120.400 -0.021 0.000 2.097 16 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 16 D C 2.015 178.301 176.300 -0.024 0.000 0.989 16 D CA 2.026 56.014 54.000 -0.019 0.000 0.827 16 D CB -0.471 40.317 40.800 -0.020 0.000 0.966 16 D HN 0.547 nan 8.370 nan 0.000 0.456 17 V N -1.161 118.730 119.914 -0.038 0.000 2.488 17 V HA 0.058 4.177 4.120 -0.002 0.000 0.246 17 V C 2.236 178.307 176.094 -0.038 0.000 1.046 17 V CA 1.218 63.489 62.300 -0.049 0.000 1.053 17 V CB -0.906 30.871 31.823 -0.077 0.000 0.679 17 V HN 0.168 nan 8.190 nan 0.000 0.458 18 A N 0.399 123.198 122.820 -0.035 0.000 1.908 18 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 18 A C 2.303 179.875 177.584 -0.020 0.000 1.181 18 A CA 2.243 54.262 52.037 -0.030 0.000 0.627 18 A CB -0.722 18.262 19.000 -0.027 0.000 0.818 18 A HN 0.712 nan 8.150 nan 0.000 0.445 19 E N -0.706 119.485 120.200 -0.015 0.000 2.072 19 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 19 E C 2.057 178.656 176.600 -0.003 0.000 0.985 19 E CA 1.177 57.572 56.400 -0.009 0.000 0.801 19 E CB -0.108 29.588 29.700 -0.007 0.000 0.750 19 E HN 0.766 nan 8.360 nan 0.000 0.452 20 E N 0.216 120.417 120.200 0.002 0.000 2.072 20 E HA -0.182 4.168 4.350 -0.002 0.000 0.191 20 E C 2.217 178.828 176.600 0.019 0.000 0.985 20 E CA 0.751 57.162 56.400 0.019 0.000 0.801 20 E CB 0.005 29.726 29.700 0.035 0.000 0.750 20 E HN 0.267 nan 8.360 nan 0.000 0.452 21 L N 0.419 121.644 121.223 0.004 0.000 2.042 21 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 21 L C 2.650 179.514 176.870 -0.010 0.000 1.076 21 L CA 1.234 56.073 54.840 -0.001 0.000 0.749 21 L CB -0.463 41.582 42.059 -0.023 0.000 0.893 21 L HN 0.213 nan 8.230 nan 0.000 0.432 22 A N -0.519 122.293 122.820 -0.013 0.000 1.902 22 A HA -0.186 4.134 4.320 -0.002 0.000 0.217 22 A C 2.358 179.932 177.584 -0.017 0.000 1.181 22 A CA 2.270 54.298 52.037 -0.015 0.000 0.623 22 A CB -0.873 18.120 19.000 -0.012 0.000 0.818 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 T N -0.285 114.263 114.554 -0.011 0.000 2.777 23 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 23 T C 1.992 176.678 174.700 -0.023 0.000 1.040 23 T CA 1.831 63.923 62.100 -0.013 0.000 1.141 23 T CB -0.558 68.308 68.868 -0.003 0.000 0.868 23 T HN 0.536 nan 8.240 nan 0.000 0.444 24 T N 2.169 116.714 114.554 -0.014 0.000 2.708 24 T HA -0.024 4.325 4.350 -0.002 0.000 0.266 24 T C 2.455 177.105 174.700 -0.083 0.000 1.037 24 T CA 1.175 63.259 62.100 -0.027 0.000 1.146 24 T CB -0.582 68.299 68.868 0.021 0.000 0.865 24 T HN 0.438 nan 8.240 nan 0.000 0.435 25 A N 1.485 124.262 122.820 -0.072 0.000 1.902 25 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 25 A C 2.406 179.928 177.584 -0.103 0.000 1.181 25 A CA 1.210 53.187 52.037 -0.100 0.000 0.623 25 A CB -0.504 18.458 19.000 -0.063 0.000 0.818 25 A HN 0.365 nan 8.150 nan 0.000 0.443 26 Q N -0.130 119.628 119.800 -0.070 0.000 2.046 26 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 26 Q C 2.021 177.972 176.000 -0.082 0.000 0.975 26 Q CA 1.632 57.398 55.803 -0.062 0.000 0.836 26 Q CB -0.351 28.364 28.738 -0.037 0.000 0.896 26 Q HN 0.705 nan 8.270 nan 0.000 0.428 27 K N 0.218 120.568 120.400 -0.084 0.000 2.103 27 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 27 K C 2.030 178.542 176.600 -0.147 0.000 1.048 27 K CA 0.723 56.954 56.287 -0.094 0.000 0.930 27 K CB -0.065 32.390 32.500 -0.075 0.000 0.716 27 K HN 0.025 nan 8.250 nan 0.000 0.444 28 L N 0.214 121.313 121.223 -0.207 0.000 2.191 28 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 28 L C 1.648 178.350 176.870 -0.281 0.000 1.103 28 L CA 1.447 56.099 54.840 -0.313 0.000 0.769 28 L CB -0.330 41.452 42.059 -0.462 0.000 0.908 28 L HN 0.063 nan 8.230 nan 0.000 0.438 29 V N -3.899 115.890 119.914 -0.208 0.000 2.982 29 V HA 0.284 4.403 4.120 -0.002 0.000 0.368 29 V C 0.716 176.728 176.094 -0.136 0.000 1.350 29 V CA -0.748 61.438 62.300 -0.189 0.000 1.251 29 V CB -0.725 31.008 31.823 -0.150 0.000 1.284 29 V HN 0.220 nan 8.190 nan 0.000 0.533 30 Q N 1.771 121.495 119.800 -0.125 0.000 2.354 30 Q HA 0.377 4.716 4.340 -0.002 0.000 0.310 30 Q C 0.899 176.851 176.000 -0.080 0.000 1.104 30 Q CA 0.617 56.372 55.803 -0.080 0.000 0.968 30 Q CB 0.678 29.378 28.738 -0.063 0.000 1.251 30 Q HN 0.850 nan 8.270 nan 0.000 0.411 31 A N 1.692 124.484 122.820 -0.047 0.000 2.548 31 A HA 0.354 4.673 4.320 -0.002 0.000 0.247 31 A C 1.184 178.728 177.584 -0.067 0.000 1.067 31 A CA 0.638 52.629 52.037 -0.076 0.000 0.757 31 A CB -0.647 18.374 19.000 0.034 0.000 0.996 31 A HN 1.062 nan 8.150 nan 0.000 0.504 32 G N 1.825 110.441 108.800 -0.307 0.000 2.148 32 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.254 32 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.254 32 G C 0.136 175.105 174.900 0.116 0.000 0.981 32 G CA 0.908 45.941 45.100 -0.112 0.000 0.670 32 G HN 0.892 nan 8.290 nan 0.000 0.528 33 K N -0.710 119.686 120.400 -0.008 0.000 2.400 33 K HA 0.740 5.059 4.320 -0.002 0.000 0.246 33 K C 0.354 176.736 176.600 -0.364 0.000 0.995 33 K CA -0.355 55.917 56.287 -0.026 0.000 0.840 33 K CB 2.222 34.691 32.500 -0.051 0.000 1.293 33 K HN 0.447 nan 8.250 nan 0.000 0.445 34 G N 0.552 108.931 108.800 -0.701 0.000 2.827 34 G HA2 0.592 4.551 3.960 -0.002 0.000 0.296 34 G HA3 0.592 4.551 3.960 -0.002 0.000 0.296 34 G C -1.388 173.023 174.900 -0.816 0.000 1.362 34 G CA -0.760 43.392 45.100 -1.579 0.000 0.809 34 G HN 0.414 nan 8.290 nan 0.000 0.522 35 I N 0.336 120.509 120.570 -0.662 0.000 2.460 35 I HA 0.365 4.534 4.170 -0.002 0.000 0.298 35 I C -0.811 175.363 176.117 0.095 0.000 0.989 35 I CA -0.760 60.435 61.300 -0.175 0.000 1.173 35 I CB 2.002 39.920 38.000 -0.137 0.000 1.338 35 I HN 0.268 nan 8.210 nan 0.000 0.456 36 L N 6.776 128.088 121.223 0.150 0.000 2.257 36 L HA 0.550 4.889 4.340 -0.002 0.000 0.290 36 L C 0.119 177.105 176.870 0.193 0.000 1.044 36 L CA -0.160 54.807 54.840 0.212 0.000 0.810 36 L CB 0.896 43.076 42.059 0.203 0.000 1.193 36 L HN 0.649 nan 8.230 nan 0.000 0.425 37 A N 5.024 127.967 122.820 0.206 0.000 2.415 37 A HA 0.657 4.976 4.320 -0.002 0.000 0.309 37 A C 0.559 178.242 177.584 0.164 0.000 1.356 37 A CA 0.199 52.340 52.037 0.174 0.000 0.998 37 A CB -0.177 18.926 19.000 0.173 0.000 1.145 37 A HN 1.092 nan 8.150 nan 0.000 0.545 38 A N 3.168 126.090 122.820 0.170 0.000 2.749 38 A HA 0.403 4.722 4.320 -0.002 0.000 0.299 38 A C 0.313 177.988 177.584 0.151 0.000 1.105 38 A CA 0.025 52.169 52.037 0.178 0.000 0.987 38 A CB -0.042 19.126 19.000 0.280 0.000 1.180 38 A HN 0.720 nan 8.150 nan 0.000 0.528 39 D N -0.301 120.162 120.400 0.106 0.000 2.722 39 D HA 0.139 4.778 4.640 -0.002 0.000 0.239 39 D C -0.502 175.789 176.300 -0.016 0.000 1.249 39 D CA -0.139 53.925 54.000 0.107 0.000 0.830 39 D CB -0.010 40.846 40.800 0.093 0.000 1.025 39 D HN 0.294 nan 8.370 nan 0.000 0.486 40 E N 0.740 120.889 120.200 -0.086 0.000 2.316 40 E HA 0.225 4.574 4.350 -0.002 0.000 0.275 40 E C 0.440 176.686 176.600 -0.590 0.000 1.029 40 E CA -0.326 55.924 56.400 -0.250 0.000 0.871 40 E CB 1.009 30.615 29.700 -0.157 0.000 1.022 40 E HN 0.275 nan 8.360 nan 0.000 0.418 41 S N 1.564 116.739 115.700 -0.875 0.000 2.614 41 S HA 0.082 4.551 4.470 -0.002 0.000 0.265 41 S C 1.056 175.304 174.600 -0.586 0.000 1.303 41 S CA -0.509 56.886 58.200 -1.342 0.000 1.000 41 S CB 1.113 63.709 63.200 -1.007 0.000 0.935 41 S HN 0.500 nan 8.310 nan 0.000 0.551 42 T N 1.832 116.169 114.554 -0.362 0.000 2.721 42 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 42 T C 1.795 176.393 174.700 -0.170 0.000 1.038 42 T CA 2.295 64.296 62.100 -0.165 0.000 1.145 42 T CB -0.534 68.318 68.868 -0.027 0.000 0.858 42 T HN 0.695 nan 8.240 nan 0.000 0.459 43 Q N 0.781 120.482 119.800 -0.165 0.000 2.016 43 Q HA -0.039 4.301 4.340 -0.002 0.000 0.200 43 Q C 2.747 178.659 176.000 -0.147 0.000 0.978 43 Q CA 1.766 57.493 55.803 -0.126 0.000 0.833 43 Q CB -0.731 27.947 28.738 -0.100 0.000 0.895 43 Q HN 0.688 nan 8.270 nan 0.000 0.427 44 T N -1.205 113.235 114.554 -0.190 0.000 3.035 44 T HA 0.025 4.374 4.350 -0.002 0.000 0.268 44 T C 1.711 176.299 174.700 -0.187 0.000 1.109 44 T CA 0.654 62.653 62.100 -0.168 0.000 1.119 44 T CB -0.156 68.608 68.868 -0.174 0.000 0.900 44 T HN 0.122 nan 8.240 nan 0.000 0.503 45 I N 0.879 121.292 120.570 -0.261 0.000 2.480 45 I HA 0.040 4.209 4.170 -0.002 0.000 0.251 45 I C 2.672 178.582 176.117 -0.345 0.000 1.124 45 I CA 0.834 61.902 61.300 -0.387 0.000 1.444 45 I CB -0.229 37.441 38.000 -0.549 0.000 1.098 45 I HN 0.137 nan 8.210 nan 0.000 0.428 46 K N 1.501 121.775 120.400 -0.209 0.000 2.209 46 K HA -0.209 4.110 4.320 -0.002 0.000 0.204 46 K C 2.084 178.670 176.600 -0.023 0.000 1.048 46 K CA 1.440 57.681 56.287 -0.078 0.000 0.940 46 K CB 0.079 32.546 32.500 -0.054 0.000 0.729 46 K HN 0.165 nan 8.250 nan 0.000 0.451 47 K N -0.305 120.065 120.400 -0.050 0.000 2.167 47 K HA -0.009 4.310 4.320 -0.002 0.000 0.203 47 K C 2.073 178.672 176.600 -0.001 0.000 1.052 47 K CA 0.653 56.925 56.287 -0.025 0.000 0.956 47 K CB 0.262 32.738 32.500 -0.041 0.000 0.735 47 K HN 0.052 nan 8.250 nan 0.000 0.451 48 R N -0.399 120.099 120.500 -0.003 0.000 2.090 48 R HA 0.025 4.364 4.340 -0.002 0.000 0.219 48 R C 2.137 178.525 176.300 0.147 0.000 1.100 48 R CA 0.690 56.812 56.100 0.037 0.000 0.991 48 R CB -0.625 29.678 30.300 0.005 0.000 0.893 48 R HN 0.116 nan 8.270 nan 0.000 0.443 49 F N 2.481 122.381 119.950 -0.083 0.000 2.069 49 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 49 F C 1.648 177.411 175.800 -0.063 0.000 1.113 49 F CA 1.338 59.291 58.000 -0.078 0.000 1.214 49 F CB -0.680 38.285 39.000 -0.057 0.000 0.978 49 F HN 0.001 nan 8.300 nan 0.000 0.474 50 D N -0.875 119.618 120.400 0.156 0.000 2.378 50 D HA -0.104 4.535 4.640 -0.002 0.000 0.227 50 D C 1.721 178.034 176.300 0.022 0.000 1.012 50 D CA 0.390 54.425 54.000 0.058 0.000 0.905 50 D CB -0.671 40.156 40.800 0.045 0.000 0.895 50 D HN 0.294 nan 8.370 nan 0.000 0.532 51 N N 0.588 119.305 118.700 0.028 0.000 2.396 51 N HA -0.069 4.670 4.740 -0.002 0.000 0.180 51 N C 1.307 176.811 175.510 -0.010 0.000 1.028 51 N CA 0.664 53.718 53.050 0.006 0.000 0.893 51 N CB 0.114 38.606 38.487 0.009 0.000 0.967 51 N HN 0.289 nan 8.380 nan 0.000 0.440 52 I N -4.174 116.384 120.570 -0.019 0.000 3.833 52 I HA 0.374 4.543 4.170 -0.002 0.000 0.328 52 I C -0.627 175.435 176.117 -0.091 0.000 1.554 52 I CA -0.735 60.532 61.300 -0.054 0.000 1.116 52 I CB 0.138 38.101 38.000 -0.062 0.000 1.182 52 I HN -0.238 nan 8.210 nan 0.000 0.459 53 K N 0.354 120.713 120.400 -0.069 0.000 0.937 53 K HA -0.155 4.164 4.320 -0.002 0.000 0.807 53 K C -0.250 176.270 176.600 -0.134 0.000 2.012 53 K CA 0.154 56.391 56.287 -0.082 0.000 1.378 53 K CB -0.941 31.508 32.500 -0.085 0.000 2.580 53 K HN 0.340 nan 8.250 nan 0.000 0.292 54 L N -0.917 120.231 121.223 -0.125 0.000 2.149 54 L HA -0.224 4.115 4.340 -0.002 0.000 0.464 54 L C 0.965 177.778 176.870 -0.096 0.000 1.003 54 L CA 1.686 56.436 54.840 -0.150 0.000 1.247 54 L CB -0.643 41.260 42.059 -0.260 0.000 1.117 54 L HN 0.698 nan 8.230 nan 0.000 0.567 55 E N 2.070 122.252 120.200 -0.031 0.000 2.392 55 E HA 0.211 4.560 4.350 -0.002 0.000 0.256 55 E C 0.287 176.981 176.600 0.156 0.000 1.145 55 E CA -0.547 55.883 56.400 0.050 0.000 0.929 55 E CB 0.483 30.203 29.700 0.033 0.000 0.998 55 E HN 0.506 nan 8.360 nan 0.000 0.442 56 N N 1.541 120.365 118.700 0.206 0.000 2.968 56 N HA 0.034 4.773 4.740 -0.002 0.000 0.271 56 N C -1.171 174.444 175.510 0.175 0.000 1.174 56 N CA -0.075 53.145 53.050 0.284 0.000 1.096 56 N CB 0.049 38.612 38.487 0.127 0.000 1.403 56 N HN 0.571 nan 8.380 nan 0.000 0.522 57 T N -1.288 113.389 114.554 0.205 0.000 2.923 57 T HA 0.376 4.725 4.350 -0.002 0.000 0.281 57 T C 1.759 176.555 174.700 0.160 0.000 0.995 57 T CA -0.818 61.366 62.100 0.139 0.000 0.985 57 T CB 0.694 69.626 68.868 0.106 0.000 1.114 57 T HN 0.188 nan 8.240 nan 0.000 0.548 58 I N 0.038 120.680 120.570 0.120 0.000 2.493 58 I HA -0.083 4.086 4.170 -0.002 0.000 0.254 58 I C 2.345 178.547 176.117 0.142 0.000 1.160 58 I CA 1.088 62.460 61.300 0.121 0.000 1.445 58 I CB -0.582 37.474 38.000 0.094 0.000 1.086 58 I HN 0.624 nan 8.210 nan 0.000 0.433 59 E N 1.375 121.656 120.200 0.134 0.000 2.072 59 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 59 E C 1.874 178.587 176.600 0.188 0.000 0.985 59 E CA 1.319 57.799 56.400 0.133 0.000 0.801 59 E CB -0.330 29.428 29.700 0.096 0.000 0.750 59 E HN 0.507 nan 8.360 nan 0.000 0.452 60 N N 0.077 118.915 118.700 0.231 0.000 2.142 60 N HA -0.069 4.670 4.740 -0.002 0.000 0.186 60 N C 1.686 177.528 175.510 0.553 0.000 1.023 60 N CA 0.880 54.126 53.050 0.327 0.000 0.852 60 N CB 0.021 38.662 38.487 0.257 0.000 0.998 60 N HN -0.001 nan 8.380 nan 0.000 0.424 61 R N 0.612 121.416 120.500 0.507 0.000 2.073 61 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 61 R C 2.280 178.745 176.300 0.276 0.000 1.134 61 R CA 1.346 57.682 56.100 0.394 0.000 0.952 61 R CB -0.428 29.971 30.300 0.165 0.000 0.850 61 R HN 0.228 nan 8.270 nan 0.000 0.433 62 A N 0.638 123.579 122.820 0.201 0.000 1.902 62 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 62 A C 2.247 179.891 177.584 0.099 0.000 1.181 62 A CA 1.842 53.953 52.037 0.125 0.000 0.623 62 A CB -0.447 18.623 19.000 0.116 0.000 0.818 62 A HN 0.247 nan 8.150 nan 0.000 0.443 63 S N -1.780 114.031 115.700 0.184 0.000 2.383 63 S HA -0.138 4.331 4.470 -0.002 0.000 0.227 63 S C 1.848 176.484 174.600 0.060 0.000 1.026 63 S CA 1.406 59.718 58.200 0.188 0.000 0.981 63 S CB -0.496 62.913 63.200 0.348 0.000 0.818 63 S HN 0.711 nan 8.310 nan 0.000 0.472 64 Y N 2.362 122.644 120.300 -0.030 0.000 2.220 64 Y HA -0.004 4.545 4.550 -0.002 0.000 0.291 64 Y C 2.181 177.835 175.900 -0.409 0.000 1.129 64 Y CA 1.315 59.186 58.100 -0.382 0.000 1.161 64 Y CB -0.256 38.229 38.460 0.041 0.000 0.997 64 Y HN -0.034 nan 8.280 nan 0.000 0.522 65 R N 0.839 121.038 120.500 -0.501 0.000 2.115 65 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 65 R C 2.165 177.953 176.300 -0.854 0.000 1.111 65 R CA 1.352 56.913 56.100 -0.898 0.000 0.976 65 R CB -0.929 29.039 30.300 -0.553 0.000 0.870 65 R HN 0.499 nan 8.270 nan 0.000 0.445 66 D N 0.238 120.401 120.400 -0.396 0.000 2.117 66 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 66 D C 1.805 177.937 176.300 -0.280 0.000 0.987 66 D CA 0.947 54.812 54.000 -0.226 0.000 0.829 66 D CB 0.107 40.859 40.800 -0.079 0.000 0.961 66 D HN 0.219 nan 8.370 nan 0.000 0.460 67 L N 0.470 121.456 121.223 -0.395 0.000 2.012 67 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 67 L C 2.581 179.208 176.870 -0.405 0.000 1.073 67 L CA 1.103 55.690 54.840 -0.422 0.000 0.748 67 L CB -0.254 41.385 42.059 -0.699 0.000 0.891 67 L HN 0.079 nan 8.230 nan 0.000 0.431 68 L N -1.113 119.743 121.223 -0.612 0.000 1.988 68 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 68 L C 2.450 179.245 176.870 -0.125 0.000 1.071 68 L CA 1.154 55.723 54.840 -0.453 0.000 0.744 68 L CB -0.663 40.972 42.059 -0.706 0.000 0.893 68 L HN 0.216 nan 8.230 nan 0.000 0.433 69 F N -0.041 119.811 119.950 -0.164 0.000 2.558 69 F HA 0.081 4.606 4.527 -0.002 0.000 0.298 69 F C 2.304 178.056 175.800 -0.079 0.000 1.119 69 F CA 0.390 58.326 58.000 -0.106 0.000 1.451 69 F CB -1.583 37.354 39.000 -0.105 0.000 1.091 69 F HN -0.021 nan 8.300 nan 0.000 0.563 70 G N -0.577 108.253 108.800 0.050 0.000 2.920 70 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.208 70 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.208 70 G C 0.511 175.420 174.900 0.014 0.000 1.159 70 G CA 0.060 45.174 45.100 0.023 0.000 0.784 70 G HN 0.198 nan 8.290 nan 0.000 0.535 71 T N 1.180 115.744 114.554 0.016 0.000 2.853 71 T HA 0.254 4.603 4.350 -0.002 0.000 0.298 71 T C 0.315 175.032 174.700 0.029 0.000 0.978 71 T CA 0.029 62.140 62.100 0.020 0.000 1.152 71 T CB 1.433 70.318 68.868 0.029 0.000 0.914 71 T HN 0.086 nan 8.240 nan 0.000 0.539 72 K N 1.977 122.392 120.400 0.024 0.000 2.298 72 K HA 0.440 4.759 4.320 -0.002 0.000 0.280 72 K C 1.318 177.926 176.600 0.013 0.000 1.032 72 K CA 0.837 57.134 56.287 0.016 0.000 0.958 72 K CB 0.048 32.557 32.500 0.016 0.000 0.978 72 K HN 0.752 nan 8.250 nan 0.000 0.472 73 G N 3.210 112.000 108.800 -0.017 0.000 2.205 73 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.261 73 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.261 73 G C 0.688 175.526 174.900 -0.105 0.000 0.980 73 G CA 0.460 45.521 45.100 -0.065 0.000 0.632 73 G HN 0.621 nan 8.290 nan 0.000 0.533 74 L N 1.040 122.256 121.223 -0.011 0.000 2.191 74 L HA 0.270 4.609 4.340 -0.002 0.000 0.212 74 L C 2.632 179.498 176.870 -0.007 0.000 1.103 74 L CA 2.391 57.262 54.840 0.052 0.000 0.769 74 L CB -0.456 41.661 42.059 0.096 0.000 0.908 74 L HN 0.292 nan 8.230 nan 0.000 0.438 75 G N -0.797 107.970 108.800 -0.056 0.000 2.535 75 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 75 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 75 G C 1.602 176.423 174.900 -0.131 0.000 1.122 75 G CA 0.509 45.568 45.100 -0.069 0.000 0.769 75 G HN 0.344 nan 8.290 nan 0.000 0.549 76 K N -0.809 119.414 120.400 -0.294 0.000 2.217 76 K HA 0.061 4.380 4.320 -0.002 0.000 0.202 76 K C 1.252 177.616 176.600 -0.393 0.000 1.051 76 K CA 0.754 56.772 56.287 -0.447 0.000 0.952 76 K CB -0.044 32.011 32.500 -0.741 0.000 0.736 76 K HN 0.400 nan 8.250 nan 0.000 0.453 77 F N -0.558 119.444 119.950 0.087 0.000 2.724 77 F HA 0.327 4.853 4.527 -0.002 0.000 0.306 77 F C 0.438 176.330 175.800 0.153 0.000 1.100 77 F CA -0.334 57.747 58.000 0.135 0.000 1.255 77 F CB 0.538 39.623 39.000 0.141 0.000 1.072 77 F HN -0.221 nan 8.300 nan 0.000 0.589 78 I N 0.213 120.902 120.570 0.198 0.000 2.466 78 I HA 0.149 4.318 4.170 -0.002 0.000 0.289 78 I C 0.966 177.081 176.117 -0.004 0.000 1.026 78 I CA -0.270 61.102 61.300 0.119 0.000 1.078 78 I CB 1.938 40.033 38.000 0.158 0.000 1.249 78 I HN -0.034 nan 8.210 nan 0.000 0.429 79 S N 3.439 119.091 115.700 -0.081 0.000 2.456 79 S HA 0.328 4.797 4.470 -0.002 0.000 0.224 79 S C 0.700 175.227 174.600 -0.121 0.000 1.035 79 S CA 0.121 58.251 58.200 -0.117 0.000 0.940 79 S CB 0.499 63.592 63.200 -0.179 0.000 0.799 79 S HN 0.692 nan 8.310 nan 0.000 0.508 80 G N -0.160 108.571 108.800 -0.115 0.000 2.690 80 G HA2 0.685 4.644 3.960 -0.002 0.000 0.293 80 G HA3 0.685 4.644 3.960 -0.002 0.000 0.293 80 G C -1.715 173.230 174.900 0.076 0.000 1.399 80 G CA -0.425 44.662 45.100 -0.022 0.000 0.890 80 G HN 0.645 nan 8.290 nan 0.000 0.485 81 A N 1.016 123.906 122.820 0.117 0.000 2.353 81 A HA 0.716 5.035 4.320 -0.002 0.000 0.299 81 A C -0.362 177.213 177.584 -0.014 0.000 1.089 81 A CA -0.565 51.471 52.037 -0.002 0.000 0.736 81 A CB 0.706 19.516 19.000 -0.317 0.000 1.195 81 A HN 0.664 nan 8.150 nan 0.000 0.447 82 I N 3.622 124.226 120.570 0.057 0.000 2.396 82 I HA 0.214 4.383 4.170 -0.002 0.000 0.289 82 I C -0.394 175.699 176.117 -0.041 0.000 1.056 82 I CA 0.112 61.378 61.300 -0.057 0.000 1.365 82 I CB 0.571 38.604 38.000 0.054 0.000 1.407 82 I HN 0.483 nan 8.210 nan 0.000 0.509 83 L N 5.984 127.129 121.223 -0.131 0.000 2.331 83 L HA 0.478 4.817 4.340 -0.002 0.000 0.275 83 L C -0.246 176.632 176.870 0.012 0.000 1.022 83 L CA -0.740 54.081 54.840 -0.031 0.000 0.812 83 L CB 1.637 43.626 42.059 -0.117 0.000 1.257 83 L HN 0.387 nan 8.230 nan 0.000 0.435 84 F N 1.127 121.043 119.950 -0.057 0.000 2.382 84 F HA 0.106 4.632 4.527 -0.002 0.000 0.331 84 F C 1.511 177.280 175.800 -0.051 0.000 1.121 84 F CA -0.109 57.853 58.000 -0.062 0.000 1.183 84 F CB 0.899 39.885 39.000 -0.023 0.000 1.207 84 F HN 0.656 nan 8.300 nan 0.000 0.555 85 E N 2.077 121.776 120.200 -0.834 0.000 2.086 85 E HA -0.311 4.038 4.350 -0.002 0.000 0.200 85 E C 1.862 178.404 176.600 -0.096 0.000 1.012 85 E CA 1.973 58.106 56.400 -0.445 0.000 0.812 85 E CB -0.196 29.224 29.700 -0.467 0.000 0.743 85 E HN 0.873 nan 8.360 nan 0.000 0.453 86 E N -0.643 119.477 120.200 -0.134 0.000 2.049 86 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 86 E C 1.969 178.662 176.600 0.156 0.000 1.007 86 E CA 2.124 58.584 56.400 0.102 0.000 0.809 86 E CB -0.088 29.730 29.700 0.196 0.000 0.749 86 E HN 0.285 nan 8.360 nan 0.000 0.450 87 T N 1.621 116.268 114.554 0.155 0.000 2.833 87 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 87 T C 1.765 176.514 174.700 0.082 0.000 1.054 87 T CA 1.016 63.206 62.100 0.149 0.000 1.135 87 T CB -0.249 68.738 68.868 0.198 0.000 0.869 87 T HN 0.119 nan 8.240 nan 0.000 0.466 88 L N 0.240 121.458 121.223 -0.007 0.000 2.131 88 L HA 0.092 4.431 4.340 -0.002 0.000 0.210 88 L C 1.164 177.859 176.870 -0.291 0.000 1.092 88 L CA 1.667 56.385 54.840 -0.203 0.000 0.759 88 L CB -0.559 41.290 42.059 -0.349 0.000 0.903 88 L HN 0.219 nan 8.230 nan 0.000 0.435 89 F N -1.278 118.682 119.950 0.018 0.000 2.639 89 F HA 0.305 4.831 4.527 -0.002 0.000 0.302 89 F C 1.155 176.978 175.800 0.038 0.000 1.097 89 F CA -0.285 57.733 58.000 0.030 0.000 1.294 89 F CB -0.082 38.936 39.000 0.030 0.000 1.027 89 F HN 0.102 nan 8.300 nan 0.000 0.550 90 Q N 1.353 121.253 119.800 0.166 0.000 2.227 90 Q HA 0.387 4.726 4.340 -0.002 0.000 0.245 90 Q C -0.605 175.459 176.000 0.106 0.000 0.926 90 Q CA -0.550 55.335 55.803 0.137 0.000 0.895 90 Q CB 1.227 30.044 28.738 0.131 0.000 1.230 90 Q HN 0.145 nan 8.270 nan 0.000 0.450 91 K N 1.662 122.119 120.400 0.096 0.000 2.221 91 K HA 0.290 4.609 4.320 -0.002 0.000 0.243 91 K C -0.564 176.081 176.600 0.075 0.000 0.968 91 K CA -0.975 55.359 56.287 0.080 0.000 0.846 91 K CB 1.011 33.554 32.500 0.071 0.000 1.141 91 K HN 0.691 nan 8.250 nan 0.000 0.434 92 N N 0.315 119.055 118.700 0.066 0.000 2.381 92 N HA -0.003 4.736 4.740 -0.002 0.000 0.254 92 N C -0.515 175.030 175.510 0.060 0.000 1.264 92 N CA -0.371 52.715 53.050 0.061 0.000 0.942 92 N CB 0.319 38.837 38.487 0.051 0.000 1.190 92 N HN 0.330 nan 8.380 nan 0.000 0.495 93 E N -0.823 119.414 120.200 0.062 0.000 2.323 93 E HA 0.395 4.744 4.350 -0.002 0.000 0.313 93 E C -0.340 176.290 176.600 0.050 0.000 1.236 93 E CA 0.178 56.613 56.400 0.058 0.000 1.333 93 E CB -0.683 29.056 29.700 0.065 0.000 1.138 93 E HN 0.657 nan 8.360 nan 0.000 0.492 94 A N -0.200 122.648 122.820 0.046 0.000 2.390 94 A HA 0.417 4.736 4.320 -0.002 0.000 0.210 94 A C 1.479 179.086 177.584 0.038 0.000 2.777 94 A CA 0.164 52.225 52.037 0.040 0.000 1.456 94 A CB -0.512 18.512 19.000 0.040 0.000 0.539 94 A HN 0.564 nan 8.150 nan 0.000 0.506 95 G N -1.036 107.789 108.800 0.042 0.000 2.254 95 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.225 95 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.225 95 G C 0.277 175.203 174.900 0.044 0.000 1.003 95 G CA 0.177 45.301 45.100 0.041 0.000 0.622 95 G HN 1.348 nan 8.290 nan 0.000 0.507 96 V N 2.959 122.900 119.914 0.045 0.000 2.530 96 V HA 0.446 4.565 4.120 -0.002 0.000 0.282 96 V C -1.637 174.491 176.094 0.056 0.000 1.048 96 V CA -1.458 60.870 62.300 0.047 0.000 0.997 96 V CB 1.235 33.085 31.823 0.045 0.000 0.987 96 V HN 0.136 nan 8.190 nan 0.000 0.477 97 P HA 0.062 nan 4.420 nan 0.000 0.262 97 P C 1.056 178.394 177.300 0.064 0.000 1.182 97 P CA 0.168 63.304 63.100 0.060 0.000 0.761 97 P CB 0.384 32.116 31.700 0.053 0.000 0.795 98 M N 3.182 122.828 119.600 0.077 0.000 2.144 98 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 98 M C 1.846 178.174 176.300 0.047 0.000 1.067 98 M CA 1.893 57.266 55.300 0.122 0.000 1.095 98 M CB -1.311 31.399 32.600 0.184 0.000 1.365 98 M HN 0.253 nan 8.290 nan 0.000 0.406 99 V N -0.984 118.911 119.914 -0.033 0.000 2.407 99 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 99 V C 1.849 177.881 176.094 -0.103 0.000 1.055 99 V CA 2.070 64.275 62.300 -0.158 0.000 1.049 99 V CB -1.276 30.482 31.823 -0.108 0.000 0.662 99 V HN 0.305 nan 8.190 nan 0.000 0.455 100 N N 0.872 119.628 118.700 0.093 0.000 2.244 100 N HA -0.020 4.719 4.740 -0.002 0.000 0.183 100 N C 1.628 177.186 175.510 0.079 0.000 1.016 100 N CA 1.338 54.494 53.050 0.177 0.000 0.866 100 N CB -0.498 38.055 38.487 0.110 0.000 0.980 100 N HN 0.374 nan 8.380 nan 0.000 0.430 101 L N 0.330 121.574 121.223 0.035 0.000 2.291 101 L HA 0.054 4.393 4.340 -0.002 0.000 0.214 101 L C 1.863 178.720 176.870 -0.020 0.000 1.120 101 L CA 0.793 55.653 54.840 0.035 0.000 0.799 101 L CB -0.900 41.208 42.059 0.081 0.000 0.925 101 L HN 0.220 nan 8.230 nan 0.000 0.446 102 L N -1.556 119.581 121.223 -0.144 0.000 2.131 102 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 102 L C 2.468 179.206 176.870 -0.220 0.000 1.087 102 L CA 0.786 55.468 54.840 -0.263 0.000 0.767 102 L CB -0.541 41.231 42.059 -0.479 0.000 0.917 102 L HN 0.286 nan 8.230 nan 0.000 0.441 103 H N -0.568 118.457 119.070 -0.075 0.000 2.423 103 H HA -0.099 4.456 4.556 -0.002 0.000 0.297 103 H C 2.073 177.376 175.328 -0.041 0.000 1.075 103 H CA 1.165 57.177 56.048 -0.059 0.000 1.342 103 H CB 0.072 29.799 29.762 -0.058 0.000 1.395 103 H HN 0.282 nan 8.280 nan 0.000 0.530 104 N N 0.680 119.425 118.700 0.075 0.000 2.025 104 N HA -0.139 4.600 4.740 -0.002 0.000 0.194 104 N C 1.517 177.035 175.510 0.013 0.000 1.044 104 N CA 1.074 54.147 53.050 0.038 0.000 0.851 104 N CB -0.182 38.323 38.487 0.030 0.000 1.036 104 N HN 0.342 nan 8.380 nan 0.000 0.422 105 E N 0.836 121.034 120.200 -0.004 0.000 2.516 105 E HA 0.003 4.352 4.350 -0.002 0.000 0.199 105 E C -0.476 176.106 176.600 -0.030 0.000 1.069 105 E CA -0.011 56.378 56.400 -0.019 0.000 0.876 105 E CB -0.633 29.056 29.700 -0.018 0.000 0.843 105 E HN 0.440 nan 8.360 nan 0.000 0.530 106 N N 0.078 118.766 118.700 -0.020 0.000 2.780 106 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 106 N C -0.567 174.918 175.510 -0.043 0.000 1.102 106 N CA 0.161 53.201 53.050 -0.017 0.000 0.697 106 N CB -1.389 37.087 38.487 -0.018 0.000 1.028 106 N HN 0.164 nan 8.380 nan 0.000 0.554 107 I N 1.070 121.593 120.570 -0.078 0.000 2.392 107 I HA 0.361 4.530 4.170 -0.002 0.000 0.295 107 I C 0.719 176.761 176.117 -0.125 0.000 0.985 107 I CA -0.883 60.357 61.300 -0.100 0.000 1.221 107 I CB 1.346 39.269 38.000 -0.127 0.000 1.366 107 I HN 0.033 nan 8.210 nan 0.000 0.467 108 I N 7.575 128.109 120.570 -0.061 0.000 2.396 108 I HA 0.188 4.357 4.170 -0.002 0.000 0.289 108 I C -2.148 174.004 176.117 0.058 0.000 1.056 108 I CA -1.658 59.648 61.300 0.011 0.000 1.365 108 I CB 0.677 38.723 38.000 0.076 0.000 1.407 108 I HN 0.197 nan 8.210 nan 0.000 0.509 109 P HA 0.237 nan 4.420 nan 0.000 0.280 109 P C -0.192 176.899 177.300 -0.348 0.000 1.244 109 P CA -0.146 62.812 63.100 -0.236 0.000 0.784 109 P CB 1.163 32.663 31.700 -0.333 0.000 0.913 110 G N 1.462 109.835 108.800 -0.711 0.000 2.685 110 G HA2 0.704 4.663 3.960 -0.002 0.000 0.298 110 G HA3 0.704 4.663 3.960 -0.002 0.000 0.298 110 G C -1.702 172.762 174.900 -0.726 0.000 1.277 110 G CA -0.609 43.638 45.100 -1.421 0.000 0.986 110 G HN 0.492 nan 8.290 nan 0.000 0.487 111 I N -0.440 119.761 120.570 -0.616 0.000 2.607 111 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 111 I C -0.354 175.594 176.117 -0.282 0.000 1.129 111 I CA -1.108 59.924 61.300 -0.447 0.000 1.042 111 I CB 2.138 39.759 38.000 -0.632 0.000 1.242 111 I HN 0.365 nan 8.210 nan 0.000 0.421 112 K N 6.122 126.410 120.400 -0.185 0.000 2.339 112 K HA 0.326 4.645 4.320 -0.002 0.000 0.286 112 K C 0.413 176.964 176.600 -0.081 0.000 1.050 112 K CA 0.160 56.408 56.287 -0.065 0.000 0.956 112 K CB 0.873 33.404 32.500 0.052 0.000 0.990 112 K HN 0.619 nan 8.250 nan 0.000 0.475 113 V N 0.187 120.107 119.914 0.010 0.000 3.556 113 V HA 0.082 4.201 4.120 -0.002 0.000 0.287 113 V C 0.206 176.324 176.094 0.040 0.000 1.422 113 V CA -0.011 62.357 62.300 0.114 0.000 1.038 113 V CB -0.374 31.636 31.823 0.311 0.000 0.850 113 V HN 0.798 nan 8.190 nan 0.000 0.437 114 D N 0.694 120.979 120.400 -0.191 0.000 2.339 114 D HA 0.200 4.839 4.640 -0.002 0.000 0.245 114 D C 0.276 176.390 176.300 -0.310 0.000 1.115 114 D CA -0.270 53.379 54.000 -0.585 0.000 0.917 114 D CB 0.835 40.993 40.800 -1.068 0.000 1.192 114 D HN 0.221 nan 8.370 nan 0.000 0.428 115 K N 1.301 121.505 120.400 -0.327 0.000 2.681 115 K HA 0.384 4.703 4.320 -0.002 0.000 0.211 115 K C 0.407 176.913 176.600 -0.157 0.000 1.075 115 K CA -0.218 55.979 56.287 -0.149 0.000 1.141 115 K CB 0.349 32.802 32.500 -0.079 0.000 0.896 115 K HN 0.746 nan 8.250 nan 0.000 0.470 116 G N 1.049 109.717 108.800 -0.221 0.000 2.725 116 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.220 116 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.220 116 G C -0.757 174.042 174.900 -0.167 0.000 1.357 116 G CA -0.950 44.049 45.100 -0.168 0.000 0.866 116 G HN 0.150 nan 8.290 nan 0.000 0.548 117 L N -0.235 120.924 121.223 -0.107 0.000 2.331 117 L HA 0.834 5.173 4.340 -0.002 0.000 0.275 117 L C 0.741 177.586 176.870 -0.041 0.000 1.022 117 L CA -1.123 53.672 54.840 -0.075 0.000 0.812 117 L CB 1.724 43.749 42.059 -0.058 0.000 1.257 117 L HN 1.180 nan 8.230 nan 0.000 0.435 118 V N -1.589 118.312 119.914 -0.021 0.000 3.078 118 V HA 0.566 4.685 4.120 -0.002 0.000 0.311 118 V C -0.644 175.455 176.094 0.007 0.000 1.138 118 V CA -0.994 61.303 62.300 -0.004 0.000 1.007 118 V CB 1.930 33.755 31.823 0.003 0.000 1.045 118 V HN 0.659 nan 8.190 nan 0.000 0.432 119 N N 1.798 120.503 118.700 0.009 0.000 2.518 119 N HA 0.444 5.183 4.740 -0.002 0.000 0.266 119 N C -0.287 175.236 175.510 0.021 0.000 1.196 119 N CA -0.126 52.933 53.050 0.014 0.000 0.947 119 N CB 0.623 39.117 38.487 0.012 0.000 1.098 119 N HN 0.763 nan 8.380 nan 0.000 0.450 120 I N 3.699 124.284 120.570 0.026 0.000 2.396 120 I HA 0.169 4.338 4.170 -0.002 0.000 0.289 120 I C -1.825 174.306 176.117 0.023 0.000 1.056 120 I CA -1.684 59.634 61.300 0.030 0.000 1.365 120 I CB 0.733 38.754 38.000 0.036 0.000 1.407 120 I HN 0.251 nan 8.210 nan 0.000 0.509 121 P HA 0.071 nan 4.420 nan 0.000 0.272 121 P C 0.133 177.443 177.300 0.016 0.000 1.230 121 P CA -0.282 62.828 63.100 0.017 0.000 0.788 121 P CB 0.401 32.110 31.700 0.016 0.000 0.949 122 C N -1.046 118.261 119.300 0.013 0.000 4.358 122 C HA -0.103 4.356 4.460 -0.002 0.000 0.287 122 C C 0.804 175.801 174.990 0.013 0.000 1.414 122 C CA 1.143 60.168 59.018 0.011 0.000 1.949 122 C CB -3.343 24.403 27.740 0.010 0.000 1.274 122 C HN 0.925 nan 8.230 nan 0.000 0.793 123 T N -3.740 110.823 114.554 0.015 0.000 2.906 123 T HA 0.560 4.909 4.350 -0.002 0.000 0.295 123 T C -0.841 173.867 174.700 0.014 0.000 1.075 123 T CA -0.216 61.894 62.100 0.016 0.000 1.005 123 T CB 2.048 70.928 68.868 0.020 0.000 1.136 123 T HN 0.096 nan 8.240 nan 0.000 0.498 124 D N 1.444 121.852 120.400 0.013 0.000 2.608 124 D HA 0.137 4.776 4.640 -0.002 0.000 0.224 124 D C 0.710 177.018 176.300 0.014 0.000 1.123 124 D CA 0.424 54.432 54.000 0.013 0.000 1.030 124 D CB -0.617 40.191 40.800 0.012 0.000 1.093 124 D HN 0.755 nan 8.370 nan 0.000 0.497 125 E N 0.957 121.165 120.200 0.013 0.000 2.791 125 E HA -0.275 4.074 4.350 -0.002 0.000 0.271 125 E C -0.689 175.920 176.600 0.015 0.000 1.044 125 E CA 0.410 56.818 56.400 0.013 0.000 0.814 125 E CB -0.723 28.984 29.700 0.012 0.000 1.400 125 E HN 0.653 nan 8.360 nan 0.000 0.423 126 E N 0.364 120.575 120.200 0.017 0.000 2.383 126 E HA 0.112 4.461 4.350 -0.002 0.000 0.264 126 E C -0.157 176.457 176.600 0.023 0.000 1.050 126 E CA -0.025 56.387 56.400 0.020 0.000 0.896 126 E CB 0.650 30.364 29.700 0.024 0.000 0.982 126 E HN -0.003 nan 8.360 nan 0.000 0.424 127 K N 1.305 121.719 120.400 0.024 0.000 2.159 127 K HA 0.314 4.633 4.320 -0.002 0.000 0.266 127 K C -0.549 176.073 176.600 0.036 0.000 0.975 127 K CA -0.457 55.843 56.287 0.021 0.000 0.865 127 K CB 1.877 34.383 32.500 0.010 0.000 1.087 127 K HN 0.350 nan 8.250 nan 0.000 0.446 128 S N 1.134 116.856 115.700 0.037 0.000 2.503 128 S HA 0.472 4.941 4.470 -0.002 0.000 0.301 128 S C -0.683 173.941 174.600 0.040 0.000 1.087 128 S CA -0.485 57.753 58.200 0.064 0.000 1.042 128 S CB 0.897 64.141 63.200 0.072 0.000 1.043 128 S HN 0.429 nan 8.310 nan 0.000 0.489 129 T N 5.010 119.608 114.554 0.073 0.000 2.799 129 T HA 0.397 4.747 4.350 -0.002 0.000 0.286 129 T C -0.253 174.433 174.700 -0.022 0.000 0.973 129 T CA -0.621 61.440 62.100 -0.064 0.000 1.035 129 T CB 1.074 69.840 68.868 -0.170 0.000 0.932 129 T HN 0.636 nan 8.240 nan 0.000 0.469 130 Q N 0.819 120.516 119.800 -0.171 0.000 2.212 130 Q HA 0.576 4.915 4.340 -0.002 0.000 0.238 130 Q C 0.905 176.773 176.000 -0.221 0.000 0.955 130 Q CA -0.452 55.306 55.803 -0.074 0.000 0.906 130 Q CB 1.704 30.408 28.738 -0.058 0.000 1.215 130 Q HN 1.050 nan 8.270 nan 0.000 0.478 131 G N -0.084 108.760 108.800 0.072 0.000 2.902 131 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.215 131 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.215 131 G C 0.622 175.748 174.900 0.377 0.000 0.976 131 G CA -0.313 44.870 45.100 0.138 0.000 0.794 131 G HN 0.484 nan 8.290 nan 0.000 0.557 132 L N 0.953 122.421 121.223 0.409 0.000 2.275 132 L HA 0.145 4.484 4.340 -0.002 0.000 0.215 132 L C 0.325 177.290 176.870 0.159 0.000 1.119 132 L CA 0.565 55.565 54.840 0.266 0.000 0.790 132 L CB -0.322 41.845 42.059 0.181 0.000 0.919 132 L HN 0.054 nan 8.230 nan 0.000 0.443 133 D N 1.240 121.721 120.400 0.136 0.000 2.346 133 D HA 0.260 4.899 4.640 -0.002 0.000 0.260 133 D C 1.203 177.547 176.300 0.073 0.000 1.252 133 D CA 1.039 55.090 54.000 0.086 0.000 0.895 133 D CB 0.927 41.768 40.800 0.069 0.000 1.097 133 D HN 0.284 nan 8.370 nan 0.000 0.489 134 G N 2.142 110.973 108.800 0.053 0.000 2.148 134 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.254 134 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.254 134 G C 1.005 175.929 174.900 0.040 0.000 0.981 134 G CA 0.430 45.549 45.100 0.031 0.000 0.670 134 G HN 0.504 nan 8.290 nan 0.000 0.528 135 L N 0.783 122.054 121.223 0.080 0.000 2.012 135 L HA 0.311 4.650 4.340 -0.002 0.000 0.210 135 L C 2.973 179.880 176.870 0.062 0.000 1.073 135 L CA 3.190 58.100 54.840 0.117 0.000 0.748 135 L CB -0.999 41.167 42.059 0.177 0.000 0.891 135 L HN 0.755 nan 8.230 nan 0.000 0.431 136 A N -0.742 122.093 122.820 0.026 0.000 1.917 136 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 136 A C 2.108 179.678 177.584 -0.023 0.000 1.182 136 A CA 1.874 53.907 52.037 -0.006 0.000 0.633 136 A CB -0.576 18.412 19.000 -0.020 0.000 0.819 136 A HN 0.583 nan 8.150 nan 0.000 0.448 137 E N -0.090 120.091 120.200 -0.031 0.000 2.107 137 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 137 E C 2.198 178.726 176.600 -0.119 0.000 0.982 137 E CA 0.796 57.161 56.400 -0.059 0.000 0.809 137 E CB -0.406 29.264 29.700 -0.050 0.000 0.756 137 E HN 0.626 nan 8.360 nan 0.000 0.459 138 R N 0.318 120.729 120.500 -0.149 0.000 2.096 138 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 138 R C 2.552 178.577 176.300 -0.459 0.000 1.127 138 R CA 1.301 57.165 56.100 -0.393 0.000 0.968 138 R CB -0.627 29.526 30.300 -0.246 0.000 0.861 138 R HN 0.199 nan 8.270 nan 0.000 0.440 139 C N 1.029 120.284 119.300 -0.074 0.000 2.429 139 C HA -0.082 4.377 4.460 -0.002 0.000 0.277 139 C C 2.478 177.505 174.990 0.061 0.000 1.262 139 C CA 0.687 59.757 59.018 0.087 0.000 1.733 139 C CB -0.642 27.147 27.740 0.082 0.000 2.010 139 C HN 0.468 nan 8.230 nan 0.000 0.483 140 K N 0.542 120.938 120.400 -0.007 0.000 2.063 140 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 140 K C 1.955 178.590 176.600 0.059 0.000 1.048 140 K CA 1.574 57.873 56.287 0.020 0.000 0.928 140 K CB -0.208 32.282 32.500 -0.017 0.000 0.713 140 K HN 0.353 nan 8.250 nan 0.000 0.442 141 E N -0.132 120.043 120.200 -0.041 0.000 2.107 141 E HA -0.120 4.230 4.350 -0.002 0.000 0.191 141 E C 1.760 178.436 176.600 0.126 0.000 0.982 141 E CA 1.146 57.545 56.400 -0.002 0.000 0.809 141 E CB -0.140 29.491 29.700 -0.116 0.000 0.756 141 E HN 0.314 nan 8.360 nan 0.000 0.459 142 Y N -1.283 119.105 120.300 0.147 0.000 2.314 142 Y HA -0.123 4.426 4.550 -0.002 0.000 0.293 142 Y C 2.112 178.032 175.900 0.033 0.000 1.129 142 Y CA 0.575 58.714 58.100 0.065 0.000 1.201 142 Y CB -0.892 37.592 38.460 0.039 0.000 0.999 142 Y HN 0.179 nan 8.280 nan 0.000 0.541 143 Y N 1.048 121.418 120.300 0.117 0.000 2.200 143 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 143 Y C 2.185 178.105 175.900 0.034 0.000 1.137 143 Y CA 1.578 59.711 58.100 0.055 0.000 1.163 143 Y CB -0.197 38.286 38.460 0.039 0.000 0.988 143 Y HN -0.062 nan 8.280 nan 0.000 0.518 144 K N -0.179 120.315 120.400 0.158 0.000 2.103 144 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 144 K C 2.145 178.732 176.600 -0.022 0.000 1.048 144 K CA 1.179 57.506 56.287 0.065 0.000 0.930 144 K CB -0.367 32.203 32.500 0.118 0.000 0.716 144 K HN 0.384 nan 8.250 nan 0.000 0.444 145 A N 0.041 122.844 122.820 -0.028 0.000 2.168 145 A HA 0.063 4.382 4.320 -0.002 0.000 0.215 145 A C 1.533 178.992 177.584 -0.207 0.000 1.152 145 A CA 1.411 53.332 52.037 -0.193 0.000 0.716 145 A CB -0.229 18.431 19.000 -0.566 0.000 0.794 145 A HN 0.488 nan 8.150 nan 0.000 0.465 146 G N -2.623 106.067 108.800 -0.183 0.000 2.255 146 G HA2 0.186 4.145 3.960 -0.002 0.000 0.196 146 G HA3 0.186 4.145 3.960 -0.002 0.000 0.196 146 G C 0.405 175.203 174.900 -0.170 0.000 0.998 146 G CA 0.007 45.016 45.100 -0.152 0.000 0.656 146 G HN 1.478 nan 8.290 nan 0.000 0.490 147 A N 0.520 123.236 122.820 -0.172 0.000 2.488 147 A HA 0.677 4.996 4.320 -0.002 0.000 0.249 147 A C 1.269 178.823 177.584 -0.051 0.000 1.083 147 A CA 0.435 52.377 52.037 -0.157 0.000 0.768 147 A CB 0.287 19.190 19.000 -0.161 0.000 1.017 147 A HN 0.244 nan 8.150 nan 0.000 0.496 148 R N 0.907 121.414 120.500 0.011 0.000 2.476 148 R HA 0.228 4.567 4.340 -0.002 0.000 0.276 148 R C -0.878 175.604 176.300 0.302 0.000 0.941 148 R CA 0.370 56.579 56.100 0.181 0.000 1.088 148 R CB -0.068 30.338 30.300 0.176 0.000 1.216 148 R HN 0.810 nan 8.270 nan 0.000 0.533 149 F N -2.258 117.708 119.950 0.028 0.000 2.693 149 F HA 0.801 5.327 4.527 -0.002 0.000 0.309 149 F C -1.544 174.283 175.800 0.045 0.000 1.129 149 F CA -1.770 56.247 58.000 0.028 0.000 0.948 149 F CB 0.890 39.889 39.000 -0.002 0.000 1.315 149 F HN -0.144 nan 8.300 nan 0.000 0.447 150 A N 1.925 124.839 122.820 0.157 0.000 2.387 150 A HA 0.868 5.187 4.320 -0.002 0.000 0.303 150 A C -1.492 176.260 177.584 0.281 0.000 1.145 150 A CA -0.964 51.156 52.037 0.138 0.000 0.801 150 A CB 2.053 21.229 19.000 0.294 0.000 1.342 150 A HN 0.908 nan 8.150 nan 0.000 0.440 151 K N 0.765 121.294 120.400 0.215 0.000 2.513 151 K HA 0.363 4.682 4.320 -0.002 0.000 0.251 151 K C -2.299 174.313 176.600 0.020 0.000 0.939 151 K CA -0.349 56.034 56.287 0.161 0.000 0.793 151 K CB 1.793 34.349 32.500 0.093 0.000 1.241 151 K HN 0.788 nan 8.250 nan 0.000 0.431 152 W N 6.536 127.595 121.300 -0.401 0.000 2.756 152 W HA 0.362 5.021 4.660 -0.002 0.000 0.333 152 W C -1.561 174.763 176.519 -0.324 0.000 1.025 152 W CA -0.625 56.359 57.345 -0.603 0.000 1.246 152 W CB 1.203 29.718 29.460 -1.576 0.000 1.358 152 W HN 0.678 nan 8.180 nan 0.000 0.444 153 R N 4.078 124.435 120.500 -0.239 0.000 2.294 153 R HA 0.502 4.842 4.340 -0.002 0.000 0.319 153 R C -0.264 175.966 176.300 -0.117 0.000 0.984 153 R CA 0.150 56.187 56.100 -0.104 0.000 0.861 153 R CB 1.316 31.557 30.300 -0.098 0.000 1.104 153 R HN 0.467 nan 8.270 nan 0.000 0.451 154 T N 0.006 114.580 114.554 0.033 0.000 2.908 154 T HA 0.548 4.897 4.350 -0.002 0.000 0.290 154 T C -0.730 173.990 174.700 0.033 0.000 1.034 154 T CA -0.743 61.387 62.100 0.050 0.000 1.010 154 T CB 1.880 70.837 68.868 0.148 0.000 1.068 154 T HN 0.224 nan 8.240 nan 0.000 0.481 155 V N 3.144 123.072 119.914 0.024 0.000 2.444 155 V HA 0.567 4.686 4.120 -0.002 0.000 0.294 155 V C -0.684 175.424 176.094 0.024 0.000 1.022 155 V CA -0.764 61.548 62.300 0.020 0.000 0.850 155 V CB 1.175 33.003 31.823 0.009 0.000 0.992 155 V HN 0.850 nan 8.190 nan 0.000 0.426 156 L N 4.911 126.146 121.223 0.021 0.000 2.319 156 L HA 0.760 5.099 4.340 -0.002 0.000 0.267 156 L C -0.382 176.487 176.870 -0.001 0.000 1.011 156 L CA -0.765 54.083 54.840 0.013 0.000 0.818 156 L CB 2.069 44.135 42.059 0.013 0.000 1.316 156 L HN 0.326 nan 8.230 nan 0.000 0.432 157 V N 2.370 122.279 119.914 -0.008 0.000 2.555 157 V HA 0.445 4.564 4.120 -0.002 0.000 0.302 157 V C -0.234 175.827 176.094 -0.055 0.000 1.038 157 V CA -0.452 61.837 62.300 -0.019 0.000 0.887 157 V CB 2.141 33.965 31.823 0.001 0.000 0.991 157 V HN 0.496 nan 8.190 nan 0.000 0.434 158 I N 4.358 124.862 120.570 -0.110 0.000 2.297 158 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 158 I C -0.700 175.359 176.117 -0.097 0.000 1.033 158 I CA 0.116 61.301 61.300 -0.192 0.000 1.253 158 I CB 0.963 38.638 38.000 -0.542 0.000 1.396 158 I HN 0.555 nan 8.210 nan 0.000 0.476 159 D N 4.737 125.109 120.400 -0.047 0.000 2.346 159 D HA 0.083 4.722 4.640 -0.002 0.000 0.255 159 D C 1.116 177.414 176.300 -0.003 0.000 1.276 159 D CA -0.330 53.670 54.000 -0.000 0.000 0.941 159 D CB 1.251 42.059 40.800 0.015 0.000 1.199 159 D HN 0.605 nan 8.370 nan 0.000 0.537 160 T N 0.352 114.907 114.554 0.002 0.000 2.759 160 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 160 T C 1.896 176.602 174.700 0.010 0.000 1.042 160 T CA 1.230 63.332 62.100 0.003 0.000 1.140 160 T CB -0.103 68.775 68.868 0.017 0.000 0.864 160 T HN 0.238 nan 8.240 nan 0.000 0.455 161 A N 2.191 125.021 122.820 0.017 0.000 1.933 161 A HA -0.013 4.307 4.320 -0.002 0.000 0.218 161 A C 2.175 179.766 177.584 0.012 0.000 1.175 161 A CA 1.346 53.392 52.037 0.016 0.000 0.628 161 A CB -0.440 18.572 19.000 0.020 0.000 0.814 161 A HN 0.636 nan 8.150 nan 0.000 0.444 162 K N -1.069 119.338 120.400 0.011 0.000 2.493 162 K HA 0.308 4.627 4.320 -0.002 0.000 0.207 162 K C 0.755 177.359 176.600 0.006 0.000 1.033 162 K CA 0.320 56.613 56.287 0.009 0.000 1.161 162 K CB 0.016 32.522 32.500 0.011 0.000 0.873 162 K HN 0.548 nan 8.250 nan 0.000 0.491 163 G N 2.331 111.133 108.800 0.004 0.000 2.258 163 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.274 163 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.274 163 G C -0.359 174.540 174.900 -0.001 0.000 1.021 163 G CA 0.455 45.556 45.100 0.002 0.000 0.798 163 G HN 0.296 nan 8.290 nan 0.000 0.507 164 K N 1.113 121.509 120.400 -0.006 0.000 2.156 164 K HA 0.469 4.788 4.320 -0.002 0.000 0.271 164 K C -2.105 174.477 176.600 -0.030 0.000 0.995 164 K CA -1.971 54.310 56.287 -0.011 0.000 0.890 164 K CB 1.888 34.384 32.500 -0.007 0.000 1.073 164 K HN 0.066 nan 8.250 nan 0.000 0.454 165 P HA -0.004 nan 4.420 nan 0.000 0.276 165 P C -0.503 176.801 177.300 0.007 0.000 1.230 165 P CA -0.353 62.745 63.100 -0.004 0.000 0.776 165 P CB 0.890 32.590 31.700 -0.000 0.000 0.888 166 T N -0.831 113.732 114.554 0.016 0.000 2.847 166 T HA 0.167 4.516 4.350 -0.002 0.000 0.279 166 T C 0.967 175.686 174.700 0.031 0.000 0.984 166 T CA -0.390 61.722 62.100 0.019 0.000 0.988 166 T CB 0.389 69.268 68.868 0.018 0.000 1.040 166 T HN 0.182 nan 8.240 nan 0.000 0.528 167 D N -0.080 120.337 120.400 0.028 0.000 2.104 167 D HA -0.098 4.541 4.640 -0.002 0.000 0.194 167 D C 1.995 178.333 176.300 0.062 0.000 0.994 167 D CA 0.851 54.873 54.000 0.037 0.000 0.830 167 D CB -0.296 40.511 40.800 0.012 0.000 0.959 167 D HN 0.465 nan 8.370 nan 0.000 0.452 168 L N 0.462 121.714 121.223 0.049 0.000 2.042 168 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 168 L C 2.390 179.308 176.870 0.081 0.000 1.076 168 L CA 1.534 56.411 54.840 0.062 0.000 0.749 168 L CB -0.327 41.755 42.059 0.039 0.000 0.893 168 L HN 0.051 nan 8.230 nan 0.000 0.432 169 S N 0.022 115.759 115.700 0.063 0.000 2.356 169 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 169 S C 1.929 176.577 174.600 0.080 0.000 1.032 169 S CA 1.403 59.641 58.200 0.063 0.000 1.005 169 S CB -0.335 62.891 63.200 0.043 0.000 0.867 169 S HN 0.436 nan 8.310 nan 0.000 0.449 170 I N 0.521 121.143 120.570 0.087 0.000 2.226 170 I HA -0.176 3.994 4.170 -0.002 0.000 0.245 170 I C 2.694 178.901 176.117 0.149 0.000 1.100 170 I CA 1.689 63.051 61.300 0.103 0.000 1.374 170 I CB -0.484 37.575 38.000 0.099 0.000 1.057 170 I HN 0.490 nan 8.210 nan 0.000 0.413 171 H N 0.152 119.260 119.070 0.064 0.000 2.448 171 H HA -0.126 4.430 4.556 -0.001 0.000 0.292 171 H C 2.144 177.550 175.328 0.131 0.000 1.035 171 H CA 1.207 57.308 56.048 0.088 0.000 1.349 171 H CB 0.462 30.251 29.762 0.046 0.000 1.425 171 H HN 0.233 nan 8.280 nan 0.000 0.539 172 E N 0.512 120.782 120.200 0.116 0.000 2.058 172 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 172 E C 2.044 178.704 176.600 0.100 0.000 0.997 172 E CA 2.132 58.594 56.400 0.103 0.000 0.801 172 E CB -0.459 29.302 29.700 0.102 0.000 0.746 172 E HN 0.234 nan 8.360 nan 0.000 0.450 173 T N 0.238 114.844 114.554 0.086 0.000 2.674 173 T HA -0.079 4.271 4.350 -0.002 0.000 0.265 173 T C 1.799 176.518 174.700 0.032 0.000 1.039 173 T CA 1.836 63.987 62.100 0.086 0.000 1.150 173 T CB -0.655 68.260 68.868 0.078 0.000 0.864 173 T HN 0.391 nan 8.240 nan 0.000 0.427 174 A N 1.010 123.825 122.820 -0.007 0.000 1.883 174 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 174 A C 2.207 179.723 177.584 -0.114 0.000 1.186 174 A CA 1.373 53.374 52.037 -0.059 0.000 0.624 174 A CB -1.052 17.938 19.000 -0.016 0.000 0.822 174 A HN 0.744 nan 8.150 nan 0.000 0.444 175 W N 0.625 121.699 121.300 -0.376 0.000 2.418 175 W HA -0.083 4.578 4.660 0.002 0.000 0.292 175 W C 2.099 178.498 176.519 -0.200 0.000 1.213 175 W CA 1.329 58.484 57.345 -0.317 0.000 1.283 175 W CB -0.373 28.872 29.460 -0.358 0.000 1.119 175 W HN 0.392 nan 8.180 nan 0.000 0.542 176 G N 1.294 110.083 108.800 -0.019 0.000 2.446 176 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 176 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 176 G C 1.598 176.231 174.900 -0.445 0.000 1.168 176 G CA 1.153 46.193 45.100 -0.101 0.000 0.771 176 G HN 0.229 nan 8.290 nan 0.000 0.551 177 L N 0.703 121.718 121.223 -0.348 0.000 2.046 177 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 177 L C 3.415 180.062 176.870 -0.372 0.000 1.077 177 L CA 1.061 55.660 54.840 -0.402 0.000 0.747 177 L CB -0.361 41.586 42.059 -0.186 0.000 0.896 177 L HN 0.315 nan 8.230 nan 0.000 0.432 178 A N -0.352 122.213 122.820 -0.425 0.000 1.902 178 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 178 A C 2.399 179.646 177.584 -0.562 0.000 1.181 178 A CA 1.200 52.940 52.037 -0.495 0.000 0.623 178 A CB -0.360 18.290 19.000 -0.583 0.000 0.818 178 A HN 0.234 nan 8.150 nan 0.000 0.443 179 R N -1.384 118.729 120.500 -0.645 0.000 2.073 179 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 179 R C 2.139 178.183 176.300 -0.426 0.000 1.134 179 R CA 1.769 57.557 56.100 -0.520 0.000 0.952 179 R CB -1.166 28.870 30.300 -0.439 0.000 0.850 179 R HN 0.792 nan 8.270 nan 0.000 0.433 180 Y N 1.172 121.057 120.300 -0.691 0.000 2.128 180 Y HA -0.214 4.334 4.550 -0.002 0.000 0.284 180 Y C 2.197 177.858 175.900 -0.399 0.000 1.154 180 Y CA 1.620 59.308 58.100 -0.686 0.000 1.149 180 Y CB -0.536 37.125 38.460 -1.331 0.000 0.976 180 Y HN 0.039 nan 8.280 nan 0.000 0.505 181 A N 0.232 122.548 122.820 -0.841 0.000 1.930 181 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 181 A C 2.409 179.672 177.584 -0.534 0.000 1.175 181 A CA 2.012 53.531 52.037 -0.863 0.000 0.627 181 A CB -1.270 17.429 19.000 -0.502 0.000 0.815 181 A HN 0.664 nan 8.150 nan 0.000 0.443 182 S N -0.224 115.226 115.700 -0.416 0.000 2.428 182 S HA -0.003 4.466 4.470 -0.002 0.000 0.230 182 S C 1.781 176.231 174.600 -0.251 0.000 1.014 182 S CA 1.144 59.167 58.200 -0.294 0.000 0.957 182 S CB -0.583 62.455 63.200 -0.270 0.000 0.784 182 S HN 0.467 nan 8.310 nan 0.000 0.499 183 I N 1.262 121.669 120.570 -0.271 0.000 2.353 183 I HA -0.136 4.033 4.170 -0.002 0.000 0.248 183 I C 2.404 178.420 176.117 -0.169 0.000 1.119 183 I CA 0.668 61.858 61.300 -0.182 0.000 1.417 183 I CB -0.494 37.427 38.000 -0.131 0.000 1.078 183 I HN 0.386 nan 8.210 nan 0.000 0.421 184 C N 0.278 119.427 119.300 -0.252 0.000 2.436 184 C HA -0.172 4.287 4.460 -0.002 0.000 0.277 184 C C 2.799 177.695 174.990 -0.156 0.000 1.241 184 C CA 0.727 59.631 59.018 -0.190 0.000 1.721 184 C CB -1.175 26.386 27.740 -0.299 0.000 2.043 184 C HN 0.505 nan 8.230 nan 0.000 0.472 185 Q N 0.233 119.918 119.800 -0.192 0.000 2.135 185 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 185 Q C 2.278 178.202 176.000 -0.126 0.000 0.981 185 Q CA 1.642 57.359 55.803 -0.143 0.000 0.856 185 Q CB -0.350 28.298 28.738 -0.150 0.000 0.902 185 Q HN 0.729 nan 8.270 nan 0.000 0.425 186 Q N 0.533 120.255 119.800 -0.130 0.000 2.124 186 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 186 Q C 0.685 176.612 176.000 -0.123 0.000 0.977 186 Q CA 0.945 56.679 55.803 -0.114 0.000 0.850 186 Q CB 0.244 28.920 28.738 -0.104 0.000 0.901 186 Q HN 0.338 nan 8.270 nan 0.000 0.429 187 N N 0.417 119.042 118.700 -0.125 0.000 2.320 187 N HA 0.100 4.839 4.740 -0.002 0.000 0.237 187 N C -0.695 174.690 175.510 -0.208 0.000 1.129 187 N CA 0.072 53.035 53.050 -0.145 0.000 0.854 187 N CB 0.546 38.982 38.487 -0.085 0.000 1.083 187 N HN 0.206 nan 8.380 nan 0.000 0.504 188 R N -0.196 120.184 120.500 -0.201 0.000 3.656 188 R HA -0.140 4.199 4.340 -0.002 0.000 0.297 188 R C -0.746 175.535 176.300 -0.032 0.000 1.166 188 R CA 0.591 56.561 56.100 -0.216 0.000 0.799 188 R CB -2.106 27.852 30.300 -0.570 0.000 1.285 188 R HN 0.258 nan 8.270 nan 0.000 0.477 189 L N 0.614 121.839 121.223 0.004 0.000 2.362 189 L HA 0.445 4.784 4.340 -0.002 0.000 0.275 189 L C 0.528 177.423 176.870 0.043 0.000 0.998 189 L CA -1.111 53.781 54.840 0.088 0.000 0.820 189 L CB 2.275 44.394 42.059 0.100 0.000 1.270 189 L HN -0.211 nan 8.230 nan 0.000 0.415 190 V N 5.092 125.071 119.914 0.109 0.000 2.446 190 V HA 0.143 4.262 4.120 -0.002 0.000 0.276 190 V C -1.892 174.260 176.094 0.096 0.000 1.030 190 V CA -1.085 61.257 62.300 0.070 0.000 1.033 190 V CB 0.675 32.544 31.823 0.075 0.000 0.993 190 V HN 0.550 nan 8.190 nan 0.000 0.477 191 P HA 0.337 nan 4.420 nan 0.000 0.287 191 P C -0.457 176.919 177.300 0.127 0.000 1.281 191 P CA -0.275 62.816 63.100 -0.015 0.000 0.781 191 P CB 0.878 32.308 31.700 -0.450 0.000 0.903 192 I N 4.040 124.781 120.570 0.286 0.000 2.322 192 I HA 0.099 4.268 4.170 -0.002 0.000 0.292 192 I C 0.393 176.652 176.117 0.238 0.000 1.060 192 I CA -0.663 60.755 61.300 0.197 0.000 1.309 192 I CB 0.894 39.011 38.000 0.195 0.000 1.415 192 I HN 0.022 nan 8.210 nan 0.000 0.492 193 V N 7.060 127.047 119.914 0.121 0.000 2.389 193 V HA 0.117 4.236 4.120 -0.002 0.000 0.264 193 V C 0.448 176.561 176.094 0.032 0.000 1.049 193 V CA -0.239 62.112 62.300 0.085 0.000 0.932 193 V CB 0.902 32.682 31.823 -0.071 0.000 1.011 193 V HN 0.702 nan 8.190 nan 0.000 0.475 194 E N 8.116 128.355 120.200 0.066 0.000 2.346 194 E HA 0.351 4.700 4.350 -0.002 0.000 0.239 194 E C -2.611 174.025 176.600 0.060 0.000 0.943 194 E CA -1.939 54.493 56.400 0.054 0.000 0.751 194 E CB 1.732 31.469 29.700 0.062 0.000 1.241 194 E HN 0.451 nan 8.360 nan 0.000 0.423 195 P HA 0.176 nan 4.420 nan 0.000 0.219 195 P C -0.800 176.525 177.300 0.042 0.000 1.847 195 P CA -0.339 62.787 63.100 0.043 0.000 1.110 195 P CB 0.127 31.844 31.700 0.028 0.000 1.839 196 E N 3.514 123.740 120.200 0.044 0.000 2.299 196 E HA 0.154 4.503 4.350 -0.002 0.000 0.272 196 E C -0.466 176.152 176.600 0.031 0.000 1.043 196 E CA -0.414 56.013 56.400 0.044 0.000 0.895 196 E CB 0.235 29.963 29.700 0.047 0.000 1.011 196 E HN 0.356 nan 8.360 nan 0.000 0.432 197 I N 6.605 127.189 120.570 0.024 0.000 2.301 197 I HA 0.109 4.278 4.170 -0.002 0.000 0.292 197 I C 0.261 176.373 176.117 -0.008 0.000 1.046 197 I CA -0.587 60.713 61.300 -0.001 0.000 1.282 197 I CB 0.553 38.542 38.000 -0.018 0.000 1.409 197 I HN 0.490 nan 8.210 nan 0.000 0.484 198 L N 5.460 126.679 121.223 -0.007 0.000 2.485 198 L HA 0.088 4.427 4.340 -0.002 0.000 0.275 198 L C 1.513 178.351 176.870 -0.054 0.000 1.207 198 L CA -0.020 54.818 54.840 -0.004 0.000 0.855 198 L CB 0.802 42.879 42.059 0.030 0.000 1.114 198 L HN 0.725 nan 8.230 nan 0.000 0.485 199 A N 1.602 124.301 122.820 -0.201 0.000 2.235 199 A HA -0.020 4.299 4.320 -0.002 0.000 0.208 199 A C 0.430 177.751 177.584 -0.440 0.000 1.172 199 A CA -0.041 51.707 52.037 -0.482 0.000 0.786 199 A CB -0.581 17.697 19.000 -1.204 0.000 0.804 199 A HN 0.770 nan 8.150 nan 0.000 0.479 200 D N 0.141 120.479 120.400 -0.104 0.000 2.472 200 D HA 0.430 5.069 4.640 -0.002 0.000 0.237 200 D C 0.836 177.224 176.300 0.148 0.000 1.141 200 D CA 1.954 56.019 54.000 0.107 0.000 0.875 200 D CB 0.430 41.315 40.800 0.141 0.000 1.192 200 D HN 0.657 nan 8.370 nan 0.000 0.450 201 G N 2.114 110.986 108.800 0.120 0.000 2.462 201 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.685 201 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.685 201 G C -2.697 172.195 174.900 -0.013 0.000 1.295 201 G CA -0.749 44.427 45.100 0.127 0.000 0.941 201 G HN 0.397 nan 8.290 nan 0.000 0.554 202 P HA 0.220 nan 4.420 nan 0.000 0.266 202 P C 0.268 177.528 177.300 -0.066 0.000 1.561 202 P CA -0.135 62.930 63.100 -0.057 0.000 1.089 202 P CB -0.570 31.133 31.700 0.004 0.000 1.534 203 H N -0.869 118.198 119.070 -0.006 0.000 2.790 203 H HA 0.416 4.971 4.556 -0.001 0.000 0.358 203 H C 0.669 175.992 175.328 -0.008 0.000 1.103 203 H CA -0.684 55.359 56.048 -0.008 0.000 1.426 203 H CB 0.082 29.835 29.762 -0.016 0.000 1.424 203 H HN -0.054 nan 8.280 nan 0.000 0.599 204 S N 2.507 118.258 115.700 0.084 0.000 2.608 204 S HA 0.005 4.474 4.470 -0.002 0.000 0.261 204 S C 1.376 176.033 174.600 0.096 0.000 1.314 204 S CA -0.471 57.757 58.200 0.045 0.000 0.992 204 S CB 0.634 63.864 63.200 0.050 0.000 0.935 204 S HN 0.849 nan 8.310 nan 0.000 0.564 205 I N 0.454 121.059 120.570 0.058 0.000 2.394 205 I HA -0.135 4.034 4.170 -0.002 0.000 0.251 205 I C 2.082 178.247 176.117 0.080 0.000 1.136 205 I CA 1.525 62.867 61.300 0.071 0.000 1.425 205 I CB -0.241 37.791 38.000 0.053 0.000 1.079 205 I HN 0.783 nan 8.210 nan 0.000 0.425 206 E N -0.007 120.237 120.200 0.074 0.000 2.106 206 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 206 E C 2.138 178.772 176.600 0.058 0.000 0.984 206 E CA 1.275 57.716 56.400 0.067 0.000 0.806 206 E CB -0.141 29.597 29.700 0.063 0.000 0.750 206 E HN 0.328 nan 8.360 nan 0.000 0.458 207 V N 0.244 120.200 119.914 0.070 0.000 2.427 207 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 207 V C 2.342 178.447 176.094 0.018 0.000 1.051 207 V CA 1.580 63.909 62.300 0.049 0.000 1.048 207 V CB -0.270 31.593 31.823 0.067 0.000 0.666 207 V HN 0.545 nan 8.190 nan 0.000 0.456 208 C N 0.385 119.721 119.300 0.061 0.000 2.429 208 C HA -0.100 4.359 4.460 -0.002 0.000 0.277 208 C C 3.073 178.067 174.990 0.007 0.000 1.262 208 C CA 0.863 59.890 59.018 0.015 0.000 1.733 208 C CB -1.203 26.602 27.740 0.108 0.000 2.010 208 C HN 0.580 nan 8.230 nan 0.000 0.483 209 A N 0.002 122.836 122.820 0.023 0.000 1.908 209 A HA -0.085 4.235 4.320 -0.002 0.000 0.218 209 A C 2.342 179.928 177.584 0.004 0.000 1.181 209 A CA 2.366 54.409 52.037 0.009 0.000 0.627 209 A CB -0.878 18.131 19.000 0.014 0.000 0.818 209 A HN 0.480 nan 8.150 nan 0.000 0.445 210 V N -0.482 119.437 119.914 0.008 0.000 2.295 210 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 210 V C 2.565 178.658 176.094 -0.001 0.000 1.049 210 V CA 1.987 64.291 62.300 0.006 0.000 1.024 210 V CB -0.715 31.114 31.823 0.010 0.000 0.648 210 V HN 0.378 nan 8.190 nan 0.000 0.447 211 V N -0.086 119.818 119.914 -0.016 0.000 2.358 211 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 211 V C 2.569 178.658 176.094 -0.009 0.000 1.047 211 V CA 2.491 64.776 62.300 -0.024 0.000 1.035 211 V CB -1.021 30.763 31.823 -0.065 0.000 0.658 211 V HN 0.616 nan 8.190 nan 0.000 0.452 212 T N -0.607 113.942 114.554 -0.008 0.000 2.788 212 T HA -0.291 4.059 4.350 -0.002 0.000 0.268 212 T C 1.879 176.589 174.700 0.017 0.000 1.044 212 T CA 1.848 63.953 62.100 0.007 0.000 1.139 212 T CB -0.224 68.650 68.868 0.010 0.000 0.867 212 T HN 0.525 nan 8.240 nan 0.000 0.454 213 Q N 0.939 120.744 119.800 0.008 0.000 2.079 213 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 213 Q C 2.345 178.360 176.000 0.026 0.000 0.974 213 Q CA 1.529 57.337 55.803 0.009 0.000 0.840 213 Q CB -0.081 28.657 28.738 0.001 0.000 0.898 213 Q HN 0.483 nan 8.270 nan 0.000 0.430 214 K N -0.496 119.919 120.400 0.025 0.000 2.057 214 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 214 K C 1.873 178.507 176.600 0.055 0.000 1.049 214 K CA 1.476 57.784 56.287 0.036 0.000 0.931 214 K CB -0.032 32.484 32.500 0.025 0.000 0.714 214 K HN 0.102 nan 8.250 nan 0.000 0.440 215 V N 1.609 121.553 119.914 0.050 0.000 2.295 215 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 215 V C 2.340 178.490 176.094 0.093 0.000 1.049 215 V CA 1.662 64.000 62.300 0.064 0.000 1.024 215 V CB -0.375 31.476 31.823 0.046 0.000 0.648 215 V HN 0.326 nan 8.190 nan 0.000 0.447 216 L N -0.114 121.171 121.223 0.104 0.000 2.056 216 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 216 L C 2.742 179.766 176.870 0.255 0.000 1.078 216 L CA 1.729 56.683 54.840 0.190 0.000 0.749 216 L CB -0.655 41.495 42.059 0.151 0.000 0.901 216 L HN 0.405 nan 8.230 nan 0.000 0.433 217 S N -0.765 115.020 115.700 0.143 0.000 2.370 217 S HA -0.291 4.178 4.470 -0.002 0.000 0.226 217 S C 2.236 176.936 174.600 0.168 0.000 1.033 217 S CA 1.777 60.055 58.200 0.129 0.000 1.011 217 S CB -0.479 62.764 63.200 0.072 0.000 0.852 217 S HN 0.622 nan 8.310 nan 0.000 0.457 218 C N 0.504 119.894 119.300 0.151 0.000 2.457 218 C HA 0.132 4.591 4.460 -0.002 0.000 0.278 218 C C 2.509 177.594 174.990 0.159 0.000 1.309 218 C CA 0.730 59.849 59.018 0.167 0.000 1.735 218 C CB -1.466 26.372 27.740 0.164 0.000 1.992 218 C HN 0.458 nan 8.230 nan 0.000 0.493 219 V N 0.487 120.472 119.914 0.119 0.000 2.261 219 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 219 V C 2.263 178.319 176.094 -0.064 0.000 1.047 219 V CA 2.581 64.881 62.300 -0.000 0.000 1.015 219 V CB -0.912 30.874 31.823 -0.061 0.000 0.642 219 V HN 0.546 nan 8.190 nan 0.000 0.446 220 F N 0.335 120.288 119.950 0.005 0.000 2.234 220 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 220 F C 2.354 178.165 175.800 0.018 0.000 1.087 220 F CA 1.847 59.845 58.000 -0.003 0.000 1.340 220 F CB -0.331 38.667 39.000 -0.004 0.000 1.031 220 F HN 0.068 nan 8.300 nan 0.000 0.500 221 K N 1.000 121.522 120.400 0.203 0.000 2.026 221 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 221 K C 2.103 178.789 176.600 0.142 0.000 1.048 221 K CA 1.534 57.920 56.287 0.166 0.000 0.929 221 K CB -0.676 31.928 32.500 0.175 0.000 0.713 221 K HN 0.110 nan 8.250 nan 0.000 0.439 222 A N 0.390 123.285 122.820 0.126 0.000 1.902 222 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 222 A C 2.008 179.523 177.584 -0.115 0.000 1.181 222 A CA 1.519 53.599 52.037 0.072 0.000 0.623 222 A CB -0.695 18.314 19.000 0.015 0.000 0.818 222 A HN 0.276 nan 8.150 nan 0.000 0.443 223 L N 0.113 121.247 121.223 -0.148 0.000 1.997 223 L HA -0.276 4.063 4.340 -0.002 0.000 0.216 223 L C 2.827 179.635 176.870 -0.103 0.000 1.074 223 L CA 2.135 56.862 54.840 -0.187 0.000 0.763 223 L CB -0.964 40.957 42.059 -0.230 0.000 0.890 223 L HN 0.438 nan 8.230 nan 0.000 0.434 224 Q N -0.780 119.012 119.800 -0.013 0.000 2.050 224 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 224 Q C 2.218 178.229 176.000 0.018 0.000 0.980 224 Q CA 1.356 57.172 55.803 0.022 0.000 0.840 224 Q CB -0.379 28.401 28.738 0.069 0.000 0.898 224 Q HN 0.466 nan 8.270 nan 0.000 0.424 225 E N 1.177 121.404 120.200 0.046 0.000 2.086 225 E HA -0.147 4.202 4.350 -0.002 0.000 0.200 225 E C 1.426 178.024 176.600 -0.004 0.000 1.012 225 E CA 1.214 57.665 56.400 0.086 0.000 0.812 225 E CB -0.159 29.678 29.700 0.229 0.000 0.743 225 E HN 0.361 nan 8.360 nan 0.000 0.453 226 N N -1.197 117.415 118.700 -0.147 0.000 2.398 226 N HA 0.032 4.771 4.740 -0.002 0.000 0.188 226 N C 0.452 175.871 175.510 -0.153 0.000 1.122 226 N CA 0.699 53.612 53.050 -0.229 0.000 0.866 226 N CB 0.895 39.117 38.487 -0.442 0.000 0.970 226 N HN 0.273 nan 8.380 nan 0.000 0.462 227 G N 1.037 109.778 108.800 -0.097 0.000 2.137 227 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.237 227 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.237 227 G C 0.059 174.905 174.900 -0.090 0.000 1.002 227 G CA -0.165 44.893 45.100 -0.070 0.000 0.702 227 G HN 0.144 nan 8.290 nan 0.000 0.515 228 V N 0.929 120.772 119.914 -0.119 0.000 2.572 228 V HA 0.344 4.464 4.120 -0.002 0.000 0.291 228 V C 1.062 177.106 176.094 -0.083 0.000 1.039 228 V CA -0.177 62.043 62.300 -0.133 0.000 1.055 228 V CB 1.476 33.190 31.823 -0.183 0.000 0.969 228 V HN 0.474 nan 8.190 nan 0.000 0.482 229 L N 6.126 127.303 121.223 -0.077 0.000 2.407 229 L HA 0.235 4.574 4.340 -0.002 0.000 0.282 229 L C 0.975 177.823 176.870 -0.035 0.000 1.110 229 L CA 0.634 55.447 54.840 -0.045 0.000 0.863 229 L CB 0.148 42.181 42.059 -0.045 0.000 1.207 229 L HN 0.593 nan 8.230 nan 0.000 0.454 230 L N 2.751 123.974 121.223 -0.000 0.000 2.131 230 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 230 L C 1.746 178.632 176.870 0.028 0.000 1.092 230 L CA 1.038 55.898 54.840 0.033 0.000 0.759 230 L CB -0.196 41.929 42.059 0.108 0.000 0.903 230 L HN 0.685 nan 8.230 nan 0.000 0.435 231 E N 0.015 120.226 120.200 0.019 0.000 2.265 231 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 231 E C 1.580 178.175 176.600 -0.007 0.000 0.996 231 E CA 1.071 57.478 56.400 0.012 0.000 0.832 231 E CB -0.152 29.552 29.700 0.007 0.000 0.756 231 E HN 0.415 nan 8.360 nan 0.000 0.491 232 G N -0.743 108.044 108.800 -0.022 0.000 4.098 232 G HA2 0.556 4.515 3.960 -0.002 0.000 0.300 232 G HA3 0.556 4.515 3.960 -0.002 0.000 0.300 232 G C -0.347 174.525 174.900 -0.048 0.000 1.187 232 G CA 0.249 45.329 45.100 -0.034 0.000 0.964 232 G HN 0.241 nan 8.290 nan 0.000 0.559 233 A N 0.011 122.804 122.820 -0.045 0.000 2.566 233 A HA 0.899 5.218 4.320 -0.002 0.000 0.292 233 A C -1.353 176.199 177.584 -0.054 0.000 1.112 233 A CA -0.576 51.424 52.037 -0.061 0.000 0.707 233 A CB 1.567 20.513 19.000 -0.090 0.000 1.302 233 A HN 0.223 nan 8.150 nan 0.000 0.409 234 L N 0.554 121.741 121.223 -0.060 0.000 2.388 234 L HA 0.574 4.913 4.340 -0.002 0.000 0.264 234 L C -1.295 175.526 176.870 -0.082 0.000 0.998 234 L CA -0.888 53.905 54.840 -0.079 0.000 0.817 234 L CB 2.062 44.057 42.059 -0.106 0.000 1.338 234 L HN 0.693 nan 8.230 nan 0.000 0.414 235 L N 2.606 123.760 121.223 -0.114 0.000 2.309 235 L HA 0.419 4.758 4.340 -0.002 0.000 0.282 235 L C -0.327 176.451 176.870 -0.153 0.000 1.036 235 L CA -0.001 54.767 54.840 -0.119 0.000 0.806 235 L CB 1.195 43.200 42.059 -0.090 0.000 1.220 235 L HN 0.525 nan 8.230 nan 0.000 0.429 236 K N 6.811 127.158 120.400 -0.089 0.000 2.562 236 K HA 0.503 4.822 4.320 -0.002 0.000 0.206 236 K C -2.725 173.865 176.600 -0.016 0.000 1.033 236 K CA -1.588 54.660 56.287 -0.065 0.000 1.029 236 K CB 0.819 33.322 32.500 0.005 0.000 1.393 236 K HN 0.382 nan 8.250 nan 0.000 0.539 237 P HA 0.135 nan 4.420 nan 0.000 0.283 237 P C -1.078 176.322 177.300 0.168 0.000 1.271 237 P CA -0.629 62.501 63.100 0.049 0.000 0.841 237 P CB 0.753 32.465 31.700 0.020 0.000 1.122 238 N N 1.463 120.249 118.700 0.144 0.000 2.479 238 N HA 0.054 4.793 4.740 -0.002 0.000 0.257 238 N C 0.158 175.787 175.510 0.198 0.000 1.232 238 N CA -0.021 53.122 53.050 0.155 0.000 0.920 238 N CB 0.193 38.727 38.487 0.078 0.000 1.105 238 N HN 0.397 nan 8.380 nan 0.000 0.444 239 M N 0.841 120.525 119.600 0.140 0.000 2.248 239 M HA 0.062 4.541 4.480 -0.002 0.000 0.337 239 M C -0.050 176.255 176.300 0.008 0.000 1.121 239 M CA -0.466 54.832 55.300 -0.003 0.000 1.155 239 M CB 0.819 33.327 32.600 -0.153 0.000 1.514 239 M HN 0.239 nan 8.290 nan 0.000 0.452 240 V N 2.820 122.730 119.914 -0.007 0.000 2.415 240 V HA 0.231 4.350 4.120 -0.002 0.000 0.267 240 V C 0.429 176.525 176.094 0.003 0.000 1.042 240 V CA -0.042 62.262 62.300 0.006 0.000 1.000 240 V CB -0.152 31.671 31.823 -0.000 0.000 1.015 240 V HN 1.016 nan 8.190 nan 0.000 0.478 241 T N 2.325 116.888 114.554 0.014 0.000 2.864 241 T HA 0.828 5.177 4.350 -0.002 0.000 0.299 241 T C -0.122 174.581 174.700 0.005 0.000 1.166 241 T CA -0.326 61.775 62.100 0.002 0.000 1.007 241 T CB 1.856 70.710 68.868 -0.024 0.000 1.219 241 T HN 0.842 nan 8.240 nan 0.000 0.506 242 A N 0.607 123.407 122.820 -0.033 0.000 2.366 242 A HA 0.667 4.986 4.320 -0.002 0.000 0.250 242 A C 1.024 178.429 177.584 -0.298 0.000 1.099 242 A CA -0.030 51.939 52.037 -0.113 0.000 0.794 242 A CB -0.776 18.175 19.000 -0.081 0.000 1.056 242 A HN 1.416 nan 8.150 nan 0.000 0.499 243 G N -1.556 106.850 108.800 -0.657 0.000 2.527 243 G HA2 0.360 4.319 3.960 -0.002 0.000 0.248 243 G HA3 0.360 4.319 3.960 -0.002 0.000 0.248 243 G C 0.326 175.052 174.900 -0.290 0.000 1.231 243 G CA -0.130 44.480 45.100 -0.817 0.000 0.838 243 G HN 0.580 nan 8.290 nan 0.000 0.570 244 Y N 0.468 120.684 120.300 -0.140 0.000 2.128 244 Y HA -0.104 4.445 4.550 -0.001 0.000 0.284 244 Y C 2.763 178.622 175.900 -0.069 0.000 1.154 244 Y CA 1.569 59.626 58.100 -0.072 0.000 1.149 244 Y CB -0.404 38.037 38.460 -0.032 0.000 0.976 244 Y HN 0.490 nan 8.280 nan 0.000 0.505 245 E N -0.695 119.561 120.200 0.093 0.000 2.510 245 E HA 0.007 4.356 4.350 -0.002 0.000 0.202 245 E C 0.491 177.090 176.600 -0.001 0.000 1.072 245 E CA 0.617 57.040 56.400 0.039 0.000 0.883 245 E CB -0.501 29.218 29.700 0.031 0.000 0.818 245 E HN 0.381 nan 8.360 nan 0.000 0.548 246 C N -1.574 117.708 119.300 -0.031 0.000 0.168 246 C HA -0.112 4.347 4.460 -0.002 0.000 0.017 246 C C -0.486 174.474 174.990 -0.050 0.000 0.171 246 C CA 0.084 59.082 59.018 -0.033 0.000 0.499 246 C CB -0.878 26.858 27.740 -0.006 0.000 3.212 246 C HN 0.536 nan 8.230 nan 0.000 1.118 247 T N 0.706 115.238 114.554 -0.038 0.000 4.293 247 T HA 0.662 5.011 4.350 -0.002 0.000 0.201 247 T C -0.206 174.487 174.700 -0.012 0.000 0.848 247 T CA 0.759 62.843 62.100 -0.027 0.000 1.494 247 T CB -0.213 68.631 68.868 -0.041 0.000 0.788 247 T HN 2.772 nan 8.240 nan 0.000 0.598 248 A N 0.654 123.471 122.820 -0.006 0.000 1.888 248 A HA -0.088 4.231 4.320 -0.002 0.000 0.243 248 A C 0.290 177.873 177.584 -0.001 0.000 1.351 248 A CA 0.385 52.422 52.037 -0.001 0.000 0.702 248 A CB -1.545 17.457 19.000 0.003 0.000 1.185 248 A HN 0.900 nan 8.150 nan 0.000 0.265 249 K N 2.167 122.567 120.400 0.000 0.000 2.258 249 K HA 0.175 4.494 4.320 -0.002 0.000 0.266 249 K C 1.313 177.918 176.600 0.007 0.000 1.204 249 K CA 1.041 57.330 56.287 0.003 0.000 1.206 249 K CB -0.251 32.252 32.500 0.006 0.000 0.854 249 K HN 1.031 nan 8.250 nan 0.000 0.453 250 T N 0.691 115.250 114.554 0.007 0.000 2.734 250 T HA 0.121 4.470 4.350 -0.002 0.000 0.314 250 T C 0.561 175.271 174.700 0.017 0.000 1.057 250 T CA -0.501 61.608 62.100 0.014 0.000 1.047 250 T CB 0.840 69.719 68.868 0.019 0.000 0.991 250 T HN 0.537 nan 8.240 nan 0.000 0.540 251 T N -2.423 112.144 114.554 0.022 0.000 2.952 251 T HA 0.370 4.719 4.350 -0.002 0.000 0.286 251 T C 1.303 176.022 174.700 0.031 0.000 1.024 251 T CA -0.382 61.732 62.100 0.023 0.000 1.029 251 T CB 1.168 70.049 68.868 0.021 0.000 1.094 251 T HN 0.653 nan 8.240 nan 0.000 0.515 252 T N -0.348 114.225 114.554 0.032 0.000 2.881 252 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 252 T C 1.893 176.623 174.700 0.051 0.000 1.068 252 T CA 1.585 63.707 62.100 0.036 0.000 1.131 252 T CB -0.539 68.353 68.868 0.040 0.000 0.871 252 T HN 0.652 nan 8.240 nan 0.000 0.479 253 Q N 0.848 120.680 119.800 0.052 0.000 2.061 253 Q HA -0.099 4.240 4.340 -0.002 0.000 0.204 253 Q C 2.040 178.100 176.000 0.100 0.000 0.984 253 Q CA 2.036 57.879 55.803 0.066 0.000 0.846 253 Q CB -0.176 28.586 28.738 0.040 0.000 0.902 253 Q HN 0.547 nan 8.270 nan 0.000 0.421 254 D N -1.129 119.323 120.400 0.087 0.000 2.123 254 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 254 D C 1.895 178.272 176.300 0.128 0.000 0.976 254 D CA 1.015 55.090 54.000 0.125 0.000 0.831 254 D CB -0.187 40.664 40.800 0.085 0.000 0.974 254 D HN 0.101 nan 8.370 nan 0.000 0.469 255 V N 1.356 121.312 119.914 0.070 0.000 2.380 255 V HA -0.204 3.915 4.120 -0.002 0.000 0.251 255 V C 2.515 178.620 176.094 0.018 0.000 1.063 255 V CA 2.118 64.436 62.300 0.030 0.000 1.055 255 V CB -0.942 30.882 31.823 0.002 0.000 0.657 255 V HN 0.251 nan 8.190 nan 0.000 0.455 256 G N -1.202 107.632 108.800 0.056 0.000 2.394 256 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.215 256 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.215 256 G C 1.512 176.480 174.900 0.113 0.000 1.165 256 G CA 0.870 46.008 45.100 0.064 0.000 0.784 256 G HN 0.496 nan 8.290 nan 0.000 0.535 257 F N 1.156 121.129 119.950 0.038 0.000 2.084 257 F HA 0.126 4.652 4.527 -0.002 0.000 0.296 257 F C 2.304 178.133 175.800 0.048 0.000 1.111 257 F CA 1.086 59.118 58.000 0.053 0.000 1.224 257 F CB -0.274 38.754 39.000 0.046 0.000 0.991 257 F HN 0.021 nan 8.300 nan 0.000 0.471 258 L N -0.287 120.886 121.223 -0.083 0.000 2.275 258 L HA -0.146 4.193 4.340 -0.002 0.000 0.215 258 L C 2.233 179.006 176.870 -0.162 0.000 1.119 258 L CA 1.422 56.149 54.840 -0.189 0.000 0.790 258 L CB -0.874 41.206 42.059 0.036 0.000 0.919 258 L HN 0.175 nan 8.230 nan 0.000 0.443 259 T N -1.203 113.290 114.554 -0.102 0.000 2.770 259 T HA -0.112 4.237 4.350 -0.002 0.000 0.263 259 T C 2.000 176.658 174.700 -0.069 0.000 1.039 259 T CA 1.140 63.199 62.100 -0.070 0.000 1.142 259 T CB -0.085 68.721 68.868 -0.103 0.000 0.868 259 T HN 0.017 nan 8.240 nan 0.000 0.435 260 V N 1.537 121.398 119.914 -0.088 0.000 2.343 260 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 260 V C 2.664 178.709 176.094 -0.081 0.000 1.051 260 V CA 1.660 63.930 62.300 -0.050 0.000 1.036 260 V CB -0.564 31.282 31.823 0.039 0.000 0.654 260 V HN 0.351 nan 8.190 nan 0.000 0.451 261 R N -0.155 120.178 120.500 -0.277 0.000 2.082 261 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 261 R C 2.400 178.622 176.300 -0.129 0.000 1.136 261 R CA 2.361 58.291 56.100 -0.284 0.000 0.935 261 R CB -0.700 29.253 30.300 -0.578 0.000 0.842 261 R HN 0.523 nan 8.270 nan 0.000 0.430 262 T N 1.887 116.364 114.554 -0.128 0.000 2.653 262 T HA -0.185 4.165 4.350 -0.002 0.000 0.268 262 T C 1.832 176.492 174.700 -0.066 0.000 1.035 262 T CA 1.747 63.804 62.100 -0.073 0.000 1.154 262 T CB -0.219 68.617 68.868 -0.054 0.000 0.862 262 T HN 0.207 nan 8.240 nan 0.000 0.441 263 L N 0.142 121.314 121.223 -0.085 0.000 2.046 263 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 263 L C 2.861 179.729 176.870 -0.003 0.000 1.077 263 L CA 1.337 56.065 54.840 -0.188 0.000 0.747 263 L CB -0.493 41.330 42.059 -0.392 0.000 0.896 263 L HN 0.146 nan 8.230 nan 0.000 0.432 264 R N -0.104 120.511 120.500 0.193 0.000 2.189 264 R HA -0.072 4.267 4.340 -0.002 0.000 0.223 264 R C 2.066 178.441 176.300 0.125 0.000 1.092 264 R CA 0.792 57.069 56.100 0.295 0.000 0.989 264 R CB -0.075 30.342 30.300 0.195 0.000 0.876 264 R HN 0.397 nan 8.270 nan 0.000 0.457 265 R N -0.576 119.948 120.500 0.039 0.000 2.300 265 R HA 0.049 4.389 4.340 -0.002 0.000 0.199 265 R C 1.299 177.580 176.300 -0.032 0.000 0.920 265 R CA 1.279 57.381 56.100 0.004 0.000 1.046 265 R CB 0.552 30.848 30.300 -0.007 0.000 0.984 265 R HN 0.287 nan 8.270 nan 0.000 0.493 266 T N -3.835 110.671 114.554 -0.080 0.000 3.048 266 T HA 0.168 4.517 4.350 -0.002 0.000 0.254 266 T C 0.573 175.004 174.700 -0.450 0.000 0.942 266 T CA -0.189 61.801 62.100 -0.184 0.000 0.931 266 T CB 0.269 69.056 68.868 -0.135 0.000 1.220 266 T HN -0.161 nan 8.240 nan 0.000 0.503 267 V N 4.739 124.403 119.914 -0.418 0.000 2.348 267 V HA 0.455 4.574 4.120 -0.002 0.000 0.270 267 V C -2.566 173.476 176.094 -0.087 0.000 1.037 267 V CA -2.055 59.858 62.300 -0.646 0.000 0.872 267 V CB 0.910 32.305 31.823 -0.714 0.000 1.002 267 V HN 0.269 nan 8.190 nan 0.000 0.464 268 P HA 0.233 nan 4.420 nan 0.000 0.275 268 P C -2.032 175.431 177.300 0.273 0.000 1.228 268 P CA -1.717 61.427 63.100 0.073 0.000 0.786 268 P CB 0.275 31.982 31.700 0.012 0.000 0.927 269 P HA -0.111 nan 4.420 nan 0.000 0.230 269 P C 1.001 178.374 177.300 0.121 0.000 1.158 269 P CA 0.982 64.121 63.100 0.064 0.000 0.769 269 P CB -0.350 31.262 31.700 -0.148 0.000 0.807 270 A N 0.199 123.087 122.820 0.112 0.000 2.019 270 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 270 A C 1.328 178.987 177.584 0.126 0.000 1.164 270 A CA 0.491 52.583 52.037 0.091 0.000 0.644 270 A CB -1.101 17.942 19.000 0.071 0.000 0.805 270 A HN 0.193 nan 8.150 nan 0.000 0.449 271 L N 0.988 122.331 121.223 0.201 0.000 2.500 271 L HA 0.108 4.447 4.340 -0.002 0.000 0.272 271 L C -1.600 175.391 176.870 0.202 0.000 1.149 271 L CA -1.188 53.764 54.840 0.185 0.000 0.897 271 L CB 1.012 43.186 42.059 0.191 0.000 1.178 271 L HN 0.092 nan 8.230 nan 0.000 0.473 272 P HA 0.005 nan 4.420 nan 0.000 0.217 272 P C 0.363 177.724 177.300 0.102 0.000 1.150 272 P CA 0.665 63.812 63.100 0.080 0.000 0.832 272 P CB 0.328 32.034 31.700 0.010 0.000 0.787 273 G N -2.247 106.574 108.800 0.036 0.000 2.579 273 G HA2 0.433 4.392 3.960 -0.002 0.000 0.292 273 G HA3 0.433 4.392 3.960 -0.002 0.000 0.292 273 G C -1.961 172.833 174.900 -0.177 0.000 1.484 273 G CA -0.396 44.692 45.100 -0.021 0.000 0.813 273 G HN -0.145 nan 8.290 nan 0.000 0.515 274 V N 0.653 120.389 119.914 -0.297 0.000 2.427 274 V HA 0.590 4.709 4.120 -0.002 0.000 0.286 274 V C 0.419 176.204 176.094 -0.515 0.000 1.034 274 V CA -0.654 61.347 62.300 -0.499 0.000 0.893 274 V CB 1.425 32.767 31.823 -0.803 0.000 0.982 274 V HN 1.172 nan 8.190 nan 0.000 0.452 275 V N 2.274 121.931 119.914 -0.428 0.000 2.275 275 V HA 0.580 4.699 4.120 -0.002 0.000 0.272 275 V C -0.419 175.558 176.094 -0.194 0.000 1.028 275 V CA -0.570 61.551 62.300 -0.299 0.000 0.810 275 V CB 0.105 31.793 31.823 -0.224 0.000 1.043 275 V HN 0.481 nan 8.190 nan 0.000 0.453 276 F N 5.017 124.985 119.950 0.029 0.000 2.496 276 F HA 0.568 5.094 4.527 -0.002 0.000 0.344 276 F C 0.416 176.380 175.800 0.272 0.000 1.155 276 F CA -0.365 57.715 58.000 0.133 0.000 1.302 276 F CB 0.971 40.081 39.000 0.182 0.000 1.159 276 F HN 0.640 nan 8.300 nan 0.000 0.595 277 L N -0.235 121.260 121.223 0.454 0.000 2.317 277 L HA 0.562 4.901 4.340 -0.002 0.000 0.281 277 L C 0.659 177.684 176.870 0.257 0.000 1.024 277 L CA -0.344 54.708 54.840 0.352 0.000 0.810 277 L CB 1.494 43.678 42.059 0.209 0.000 1.240 277 L HN 0.572 nan 8.230 nan 0.000 0.427 278 S N 1.118 116.874 115.700 0.093 0.000 2.446 278 S HA 0.380 4.849 4.470 -0.002 0.000 0.225 278 S C 1.278 175.858 174.600 -0.033 0.000 1.016 278 S CA 0.195 58.297 58.200 -0.164 0.000 0.943 278 S CB -0.925 61.952 63.200 -0.538 0.000 0.786 278 S HN 1.712 nan 8.310 nan 0.000 0.508 279 G N 1.574 110.398 108.800 0.039 0.000 2.565 279 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.295 279 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.295 279 G C 0.756 175.707 174.900 0.085 0.000 1.165 279 G CA 0.122 45.278 45.100 0.093 0.000 0.977 279 G HN 1.299 nan 8.290 nan 0.000 0.546 280 G N 0.431 109.334 108.800 0.172 0.000 3.088 280 G HA2 0.442 4.401 3.960 -0.002 0.000 0.217 280 G HA3 0.442 4.401 3.960 -0.002 0.000 0.217 280 G C 0.708 175.598 174.900 -0.017 0.000 1.159 280 G CA 0.975 46.093 45.100 0.030 0.000 0.760 280 G HN 0.773 nan 8.290 nan 0.000 0.550 281 Q N 1.142 120.953 119.800 0.018 0.000 2.432 281 Q HA 0.294 4.633 4.340 -0.002 0.000 0.264 281 Q C 0.618 176.575 176.000 -0.072 0.000 1.035 281 Q CA -0.036 55.752 55.803 -0.025 0.000 0.908 281 Q CB 0.755 29.459 28.738 -0.055 0.000 1.280 281 Q HN 0.378 nan 8.270 nan 0.000 0.455 282 S N 0.514 116.177 115.700 -0.062 0.000 2.592 282 S HA 0.041 4.510 4.470 -0.002 0.000 0.271 282 S C 0.641 175.189 174.600 -0.087 0.000 1.326 282 S CA -0.652 57.510 58.200 -0.063 0.000 1.024 282 S CB 1.007 64.183 63.200 -0.040 0.000 0.921 282 S HN 0.665 nan 8.310 nan 0.000 0.527 283 E N 0.657 120.809 120.200 -0.079 0.000 2.169 283 E HA -0.279 4.070 4.350 -0.002 0.000 0.202 283 E C 1.713 178.257 176.600 -0.093 0.000 1.016 283 E CA 1.817 58.161 56.400 -0.094 0.000 0.817 283 E CB -0.125 29.544 29.700 -0.052 0.000 0.736 283 E HN 0.834 nan 8.360 nan 0.000 0.462 284 E N 0.945 121.117 120.200 -0.048 0.000 2.051 284 E HA -0.132 4.217 4.350 -0.002 0.000 0.189 284 E C 1.703 178.297 176.600 -0.010 0.000 0.979 284 E CA 1.146 57.540 56.400 -0.009 0.000 0.803 284 E CB 0.083 29.801 29.700 0.030 0.000 0.761 284 E HN 0.233 nan 8.360 nan 0.000 0.451 285 E N -0.043 120.144 120.200 -0.022 0.000 2.153 285 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 285 E C 1.986 178.555 176.600 -0.052 0.000 0.988 285 E CA 0.758 57.147 56.400 -0.017 0.000 0.811 285 E CB -0.173 29.518 29.700 -0.014 0.000 0.746 285 E HN 0.350 nan 8.360 nan 0.000 0.466 286 A N 1.056 123.802 122.820 -0.123 0.000 1.940 286 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 286 A C 2.313 179.856 177.584 -0.069 0.000 1.176 286 A CA 1.808 53.720 52.037 -0.209 0.000 0.631 286 A CB -0.311 18.378 19.000 -0.519 0.000 0.814 286 A HN 0.129 nan 8.150 nan 0.000 0.446 287 S N -0.795 114.849 115.700 -0.094 0.000 2.388 287 S HA -0.040 4.429 4.470 -0.002 0.000 0.223 287 S C 1.846 176.405 174.600 -0.069 0.000 1.034 287 S CA 1.058 59.156 58.200 -0.171 0.000 0.963 287 S CB -0.337 62.596 63.200 -0.445 0.000 0.827 287 S HN 0.317 nan 8.310 nan 0.000 0.481 288 V N 3.430 123.372 119.914 0.047 0.000 2.343 288 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 288 V C 2.123 178.266 176.094 0.080 0.000 1.051 288 V CA 1.484 63.866 62.300 0.138 0.000 1.036 288 V CB -0.694 31.203 31.823 0.123 0.000 0.654 288 V HN 0.453 nan 8.190 nan 0.000 0.451 289 N N 0.006 118.723 118.700 0.029 0.000 2.171 289 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 289 N C 1.736 177.234 175.510 -0.019 0.000 1.021 289 N CA 1.158 54.207 53.050 -0.003 0.000 0.854 289 N CB -0.369 38.094 38.487 -0.040 0.000 0.994 289 N HN 0.361 nan 8.380 nan 0.000 0.426 290 L N 1.937 123.166 121.223 0.009 0.000 2.083 290 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 290 L C 1.820 178.737 176.870 0.079 0.000 1.083 290 L CA 1.620 56.483 54.840 0.038 0.000 0.752 290 L CB -0.936 41.211 42.059 0.145 0.000 0.899 290 L HN 0.146 nan 8.230 nan 0.000 0.433 291 N N -1.499 117.257 118.700 0.095 0.000 2.142 291 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 291 N C 1.754 177.343 175.510 0.132 0.000 1.023 291 N CA 1.418 54.554 53.050 0.143 0.000 0.852 291 N CB -0.045 38.572 38.487 0.216 0.000 0.998 291 N HN 0.366 nan 8.380 nan 0.000 0.424 292 S N 0.034 115.796 115.700 0.103 0.000 2.382 292 S HA -0.058 4.411 4.470 -0.002 0.000 0.228 292 S C 1.880 176.550 174.600 0.116 0.000 1.027 292 S CA 0.866 59.124 58.200 0.098 0.000 0.991 292 S CB -0.291 62.953 63.200 0.073 0.000 0.823 292 S HN 0.349 nan 8.310 nan 0.000 0.469 293 I N 2.200 122.826 120.570 0.093 0.000 2.179 293 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 293 I C 2.075 178.375 176.117 0.306 0.000 1.088 293 I CA 1.026 62.402 61.300 0.127 0.000 1.357 293 I CB -0.312 37.682 38.000 -0.009 0.000 1.051 293 I HN 0.298 nan 8.210 nan 0.000 0.409 294 N N 0.740 119.600 118.700 0.267 0.000 2.416 294 N HA 0.003 4.742 4.740 -0.002 0.000 0.177 294 N C 1.876 177.491 175.510 0.174 0.000 1.036 294 N CA 1.033 54.257 53.050 0.289 0.000 0.901 294 N CB 0.057 38.679 38.487 0.226 0.000 0.976 294 N HN 0.296 nan 8.380 nan 0.000 0.444 295 A N 1.355 124.268 122.820 0.156 0.000 2.019 295 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 295 A C 1.558 179.199 177.584 0.096 0.000 1.164 295 A CA 0.646 52.751 52.037 0.113 0.000 0.644 295 A CB -0.531 18.533 19.000 0.107 0.000 0.805 295 A HN 0.212 nan 8.150 nan 0.000 0.449 296 L N 0.865 122.173 121.223 0.141 0.000 2.803 296 L HA 0.316 4.655 4.340 -0.002 0.000 0.241 296 L C 1.124 177.992 176.870 -0.003 0.000 1.404 296 L CA 0.099 55.022 54.840 0.139 0.000 1.211 296 L CB -1.710 40.502 42.059 0.255 0.000 1.585 296 L HN 0.569 nan 8.230 nan 0.000 0.430 297 G N 1.484 110.241 108.800 -0.071 0.000 2.846 297 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.660 297 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.660 297 G C -2.758 171.905 174.900 -0.395 0.000 1.464 297 G CA -1.091 43.911 45.100 -0.163 0.000 0.891 297 G HN 0.272 nan 8.290 nan 0.000 0.552 298 P HA 0.277 nan 4.420 nan 0.000 0.276 298 P C -0.342 176.778 177.300 -0.300 0.000 1.235 298 P CA 0.070 63.024 63.100 -0.243 0.000 0.772 298 P CB 0.623 32.266 31.700 -0.096 0.000 0.871 299 H N 3.494 122.566 119.070 0.003 0.000 2.559 299 H HA 0.237 4.792 4.556 -0.001 0.000 0.343 299 H C -1.345 173.835 175.328 -0.248 0.000 1.209 299 H CA -1.744 54.260 56.048 -0.074 0.000 1.287 299 H CB 0.081 29.924 29.762 0.134 0.000 1.650 299 H HN 0.274 nan 8.280 nan 0.000 0.567 300 P HA -0.061 nan 4.420 nan 0.000 0.226 300 P C -0.120 176.822 177.300 -0.597 0.000 1.153 300 P CA 1.108 63.785 63.100 -0.705 0.000 0.777 300 P CB 0.401 31.399 31.700 -1.171 0.000 0.794 301 W N -1.405 119.924 121.300 0.048 0.000 2.975 301 W HA 0.697 5.356 4.660 -0.002 0.000 0.342 301 W C -0.606 175.926 176.519 0.022 0.000 1.168 301 W CA -1.756 55.592 57.345 0.006 0.000 1.141 301 W CB 0.715 30.154 29.460 -0.035 0.000 1.445 301 W HN -0.325 nan 8.180 nan 0.000 0.560 302 A N 2.004 124.973 122.820 0.248 0.000 2.451 302 A HA 0.465 4.785 4.320 -0.002 0.000 0.266 302 A C -0.748 176.902 177.584 0.110 0.000 1.119 302 A CA -0.179 51.936 52.037 0.130 0.000 0.786 302 A CB -0.033 18.977 19.000 0.016 0.000 1.061 302 A HN 0.442 nan 8.150 nan 0.000 0.503 303 L N 3.738 125.060 121.223 0.165 0.000 2.314 303 L HA 0.455 4.794 4.340 -0.002 0.000 0.275 303 L C 0.800 177.778 176.870 0.180 0.000 1.068 303 L CA 0.652 55.595 54.840 0.170 0.000 0.894 303 L CB 0.594 42.843 42.059 0.317 0.000 1.275 303 L HN 0.895 nan 8.230 nan 0.000 0.432 304 T N 2.099 116.680 114.554 0.046 0.000 2.598 304 T HA 0.739 5.088 4.350 -0.002 0.000 0.254 304 T C -1.106 173.613 174.700 0.032 0.000 0.889 304 T CA -0.399 61.706 62.100 0.008 0.000 1.091 304 T CB 0.818 69.540 68.868 -0.243 0.000 1.437 304 T HN 0.119 nan 8.240 nan 0.000 0.542 305 F N 0.057 119.884 119.950 -0.204 0.000 2.563 305 F HA 0.809 5.335 4.527 -0.002 0.000 0.316 305 F C -0.169 175.432 175.800 -0.332 0.000 1.076 305 F CA -1.071 56.661 58.000 -0.447 0.000 0.921 305 F CB 1.886 40.184 39.000 -1.170 0.000 1.209 305 F HN 0.367 nan 8.300 nan 0.000 0.462 306 S N 2.581 118.271 115.700 -0.017 0.000 2.158 306 S HA 0.458 4.927 4.470 -0.002 0.000 0.160 306 S C -1.756 173.067 174.600 0.371 0.000 1.693 306 S CA -0.393 57.875 58.200 0.114 0.000 1.251 306 S CB -0.548 62.701 63.200 0.082 0.000 1.153 306 S HN 0.506 nan 8.310 nan 0.000 0.439 307 Y N 1.304 121.792 120.300 0.312 0.000 2.361 307 Y HA 0.657 5.206 4.550 -0.002 0.000 0.332 307 Y C 1.203 177.194 175.900 0.152 0.000 1.101 307 Y CA -0.860 57.356 58.100 0.194 0.000 1.137 307 Y CB 1.419 39.953 38.460 0.124 0.000 1.207 307 Y HN 0.517 nan 8.280 nan 0.000 0.463 308 G N 2.030 110.989 108.800 0.265 0.000 2.613 308 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.218 308 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.218 308 G C 1.470 176.447 174.900 0.128 0.000 1.508 308 G CA -0.050 45.156 45.100 0.176 0.000 0.788 308 G HN 0.545 nan 8.290 nan 0.000 0.603 309 R N 0.687 121.233 120.500 0.077 0.000 2.103 309 R HA -0.048 4.291 4.340 -0.002 0.000 0.242 309 R C 2.560 178.869 176.300 0.014 0.000 1.142 309 R CA 1.822 57.945 56.100 0.039 0.000 0.960 309 R CB -0.467 29.837 30.300 0.006 0.000 0.858 309 R HN 0.280 nan 8.270 nan 0.000 0.439 310 A N 0.488 123.289 122.820 -0.031 0.000 2.125 310 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 310 A C 1.983 179.566 177.584 -0.003 0.000 1.156 310 A CA 0.955 52.931 52.037 -0.102 0.000 0.671 310 A CB -0.126 18.638 19.000 -0.394 0.000 0.794 310 A HN 0.392 nan 8.150 nan 0.000 0.459 311 L N -2.210 119.061 121.223 0.081 0.000 2.556 311 L HA 0.067 4.406 4.340 -0.002 0.000 0.226 311 L C 2.351 179.271 176.870 0.083 0.000 1.089 311 L CA 0.413 55.304 54.840 0.085 0.000 0.864 311 L CB 0.063 42.203 42.059 0.136 0.000 1.067 311 L HN 0.397 nan 8.230 nan 0.000 0.477 312 Q N -0.791 119.069 119.800 0.099 0.000 2.402 312 Q HA 0.162 4.501 4.340 -0.002 0.000 0.231 312 Q C 2.294 178.361 176.000 0.112 0.000 0.888 312 Q CA 0.616 56.501 55.803 0.136 0.000 0.938 312 Q CB 0.397 29.254 28.738 0.198 0.000 1.086 312 Q HN 0.414 nan 8.270 nan 0.000 0.543 313 A N 1.762 124.623 122.820 0.069 0.000 1.859 313 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 313 A C 2.244 179.859 177.584 0.052 0.000 1.209 313 A CA 2.506 54.571 52.037 0.046 0.000 0.639 313 A CB -0.967 18.043 19.000 0.016 0.000 0.835 313 A HN 0.447 nan 8.150 nan 0.000 0.450 314 S N -0.954 114.774 115.700 0.046 0.000 2.489 314 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 314 S C 1.622 176.267 174.600 0.075 0.000 0.995 314 S CA 1.030 59.260 58.200 0.049 0.000 0.934 314 S CB -0.493 62.728 63.200 0.035 0.000 0.771 314 S HN 0.263 nan 8.310 nan 0.000 0.522 315 V N 2.010 121.979 119.914 0.092 0.000 2.307 315 V HA -0.083 4.036 4.120 -0.002 0.000 0.245 315 V C 2.594 178.795 176.094 0.178 0.000 1.045 315 V CA 1.201 63.573 62.300 0.120 0.000 1.024 315 V CB -0.777 31.117 31.823 0.117 0.000 0.651 315 V HN 0.394 nan 8.190 nan 0.000 0.449 316 L N 0.592 121.916 121.223 0.167 0.000 1.976 316 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 316 L C 2.278 179.237 176.870 0.148 0.000 1.071 316 L CA 1.965 56.899 54.840 0.156 0.000 0.746 316 L CB -1.775 40.313 42.059 0.049 0.000 0.890 316 L HN 0.424 nan 8.230 nan 0.000 0.432 317 N N -0.413 118.341 118.700 0.089 0.000 2.519 317 N HA -0.095 4.644 4.740 -0.002 0.000 0.186 317 N C 1.097 176.647 175.510 0.066 0.000 1.062 317 N CA 1.019 54.102 53.050 0.056 0.000 0.910 317 N CB -0.027 38.480 38.487 0.034 0.000 0.958 317 N HN 0.409 nan 8.380 nan 0.000 0.445 318 T N -1.859 112.761 114.554 0.109 0.000 3.129 318 T HA 0.069 4.418 4.350 -0.002 0.000 0.267 318 T C 0.840 175.660 174.700 0.199 0.000 1.018 318 T CA -0.450 61.718 62.100 0.114 0.000 0.903 318 T CB 0.325 69.251 68.868 0.097 0.000 1.067 318 T HN 0.301 nan 8.240 nan 0.000 0.549 319 W N 1.729 123.023 121.300 -0.010 0.000 2.922 319 W HA 0.219 4.878 4.660 -0.002 0.000 0.260 319 W C 0.302 176.788 176.519 -0.055 0.000 1.088 319 W CA 0.362 57.697 57.345 -0.016 0.000 1.694 319 W CB 0.306 29.770 29.460 0.008 0.000 1.064 319 W HN -0.004 nan 8.180 nan 0.000 0.611 320 Q N 0.101 119.832 119.800 -0.115 0.000 2.468 320 Q HA -0.224 4.115 4.340 -0.002 0.000 0.256 320 Q C 1.278 176.916 176.000 -0.604 0.000 0.984 320 Q CA 1.949 57.576 55.803 -0.293 0.000 1.110 320 Q CB -2.099 26.526 28.738 -0.189 0.000 1.527 320 Q HN 0.787 nan 8.270 nan 0.000 0.535 321 G N -0.734 107.340 108.800 -1.210 0.000 2.498 321 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.229 321 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.229 321 G C 0.202 174.337 174.900 -1.274 0.000 1.156 321 G CA 0.378 44.577 45.100 -1.501 0.000 0.680 321 G HN 0.181 nan 8.290 nan 0.000 0.512 322 K N 1.674 121.607 120.400 -0.778 0.000 2.451 322 K HA 0.209 4.529 4.320 -0.002 0.000 0.280 322 K C 1.478 177.896 176.600 -0.303 0.000 1.020 322 K CA 0.703 56.737 56.287 -0.421 0.000 1.008 322 K CB 1.316 33.664 32.500 -0.254 0.000 0.917 322 K HN 0.739 nan 8.250 nan 0.000 0.478 323 K N 1.535 121.870 120.400 -0.108 0.000 2.555 323 K HA -0.059 4.260 4.320 -0.002 0.000 0.193 323 K C 0.573 177.239 176.600 0.110 0.000 1.032 323 K CA 1.061 57.402 56.287 0.090 0.000 1.004 323 K CB 0.190 32.742 32.500 0.087 0.000 0.804 323 K HN 0.345 nan 8.250 nan 0.000 0.496 324 E N 0.664 120.892 120.200 0.047 0.000 2.285 324 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 324 E C 0.806 177.464 176.600 0.097 0.000 0.997 324 E CA 0.594 57.027 56.400 0.056 0.000 0.845 324 E CB -0.030 29.681 29.700 0.018 0.000 0.782 324 E HN 0.387 nan 8.360 nan 0.000 0.491 325 N N -0.006 118.785 118.700 0.152 0.000 2.412 325 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 325 N C 1.694 177.370 175.510 0.277 0.000 1.101 325 N CA 0.702 53.884 53.050 0.221 0.000 0.881 325 N CB 0.103 38.752 38.487 0.270 0.000 0.969 325 N HN 0.186 nan 8.380 nan 0.000 0.459 326 V N -0.620 119.464 119.914 0.284 0.000 2.250 326 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 326 V C 2.292 178.428 176.094 0.071 0.000 1.060 326 V CA 1.987 64.377 62.300 0.150 0.000 1.030 326 V CB -1.410 30.492 31.823 0.131 0.000 0.643 326 V HN 0.212 nan 8.190 nan 0.000 0.445 327 A N 0.098 122.964 122.820 0.076 0.000 1.933 327 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 327 A C 2.418 180.036 177.584 0.057 0.000 1.175 327 A CA 2.204 54.273 52.037 0.054 0.000 0.628 327 A CB -0.618 18.413 19.000 0.051 0.000 0.814 327 A HN 0.555 nan 8.150 nan 0.000 0.444 328 K N -0.235 120.211 120.400 0.076 0.000 2.116 328 K HA 0.055 4.374 4.320 -0.002 0.000 0.203 328 K C 2.110 178.758 176.600 0.081 0.000 1.052 328 K CA 1.127 57.459 56.287 0.075 0.000 0.952 328 K CB -0.294 32.255 32.500 0.082 0.000 0.729 328 K HN 0.349 nan 8.250 nan 0.000 0.446 329 A N 1.417 124.297 122.820 0.100 0.000 1.930 329 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 329 A C 2.090 179.688 177.584 0.025 0.000 1.175 329 A CA 0.981 53.068 52.037 0.082 0.000 0.627 329 A CB -0.317 18.728 19.000 0.075 0.000 0.815 329 A HN 0.309 nan 8.150 nan 0.000 0.443 330 R N -0.215 120.288 120.500 0.005 0.000 2.148 330 R HA -0.070 4.269 4.340 -0.002 0.000 0.227 330 R C 1.895 178.216 176.300 0.036 0.000 1.103 330 R CA 1.254 57.356 56.100 0.002 0.000 0.983 330 R CB -0.202 30.095 30.300 -0.004 0.000 0.874 330 R HN 0.659 nan 8.270 nan 0.000 0.451 331 E N 0.145 120.372 120.200 0.044 0.000 2.106 331 E HA -0.142 4.208 4.350 -0.002 0.000 0.192 331 E C 1.914 178.543 176.600 0.049 0.000 0.984 331 E CA 1.119 57.550 56.400 0.052 0.000 0.806 331 E CB 0.106 29.836 29.700 0.050 0.000 0.750 331 E HN 0.098 nan 8.360 nan 0.000 0.458 332 V N 1.310 121.252 119.914 0.047 0.000 2.453 332 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 332 V C 2.206 178.323 176.094 0.037 0.000 1.048 332 V CA 1.069 63.394 62.300 0.042 0.000 1.049 332 V CB -0.246 31.607 31.823 0.050 0.000 0.672 332 V HN 0.222 nan 8.190 nan 0.000 0.457 333 L N -0.270 120.977 121.223 0.040 0.000 1.994 333 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 333 L C 2.210 179.113 176.870 0.056 0.000 1.071 333 L CA 1.949 56.814 54.840 0.042 0.000 0.745 333 L CB -0.652 41.426 42.059 0.031 0.000 0.892 333 L HN 0.186 nan 8.230 nan 0.000 0.431 334 L N -0.801 120.471 121.223 0.081 0.000 2.042 334 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 334 L C 2.711 179.601 176.870 0.035 0.000 1.076 334 L CA 1.809 56.728 54.840 0.132 0.000 0.749 334 L CB -0.494 41.665 42.059 0.167 0.000 0.893 334 L HN 0.514 nan 8.230 nan 0.000 0.432 335 Q N -0.319 119.490 119.800 0.014 0.000 2.061 335 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 335 Q C 2.418 178.368 176.000 -0.083 0.000 0.984 335 Q CA 1.597 57.384 55.803 -0.026 0.000 0.846 335 Q CB 0.061 28.804 28.738 0.008 0.000 0.902 335 Q HN 0.310 nan 8.270 nan 0.000 0.421 336 R N -0.329 120.133 120.500 -0.065 0.000 2.092 336 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 336 R C 2.214 178.401 176.300 -0.188 0.000 1.119 336 R CA 1.051 57.087 56.100 -0.107 0.000 0.970 336 R CB -0.595 29.672 30.300 -0.055 0.000 0.864 336 R HN 0.380 nan 8.270 nan 0.000 0.440 337 A N 1.136 123.877 122.820 -0.131 0.000 1.902 337 A HA -0.215 4.105 4.320 -0.002 0.000 0.217 337 A C 2.073 179.408 177.584 -0.414 0.000 1.181 337 A CA 1.636 53.601 52.037 -0.121 0.000 0.623 337 A CB -0.412 18.683 19.000 0.158 0.000 0.818 337 A HN 0.406 nan 8.150 nan 0.000 0.443 338 E N -0.364 119.383 120.200 -0.755 0.000 2.107 338 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 338 E C 2.121 178.435 176.600 -0.476 0.000 0.982 338 E CA 0.787 56.503 56.400 -1.140 0.000 0.809 338 E CB -0.223 28.875 29.700 -1.004 0.000 0.756 338 E HN 0.543 nan 8.360 nan 0.000 0.459 339 A N 1.435 124.053 122.820 -0.337 0.000 1.902 339 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 339 A C 1.932 179.201 177.584 -0.526 0.000 1.181 339 A CA 1.617 53.445 52.037 -0.348 0.000 0.623 339 A CB -0.515 18.270 19.000 -0.358 0.000 0.818 339 A HN 0.264 nan 8.150 nan 0.000 0.443 340 N N -0.415 117.997 118.700 -0.480 0.000 2.354 340 N HA -0.081 4.658 4.740 -0.002 0.000 0.179 340 N C 1.967 177.337 175.510 -0.232 0.000 1.021 340 N CA 1.217 53.961 53.050 -0.510 0.000 0.887 340 N CB -0.224 37.690 38.487 -0.957 0.000 0.974 340 N HN 0.495 nan 8.380 nan 0.000 0.437 341 S N 1.115 116.749 115.700 -0.110 0.000 2.368 341 S HA 0.009 4.478 4.470 -0.002 0.000 0.225 341 S C 1.995 176.728 174.600 0.221 0.000 1.030 341 S CA 0.688 58.989 58.200 0.167 0.000 0.999 341 S CB -0.137 63.186 63.200 0.205 0.000 0.844 341 S HN 0.202 nan 8.310 nan 0.000 0.459 342 L N 1.001 122.312 121.223 0.148 0.000 2.141 342 L HA 0.026 4.365 4.340 -0.002 0.000 0.209 342 L C 2.881 179.907 176.870 0.260 0.000 1.094 342 L CA 1.011 56.014 54.840 0.272 0.000 0.763 342 L CB -0.565 41.639 42.059 0.242 0.000 0.908 342 L HN 0.412 nan 8.230 nan 0.000 0.437 343 A N -0.434 122.457 122.820 0.118 0.000 1.969 343 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 343 A C 2.354 180.026 177.584 0.146 0.000 1.169 343 A CA 2.110 54.217 52.037 0.118 0.000 0.635 343 A CB -0.829 18.157 19.000 -0.022 0.000 0.810 343 A HN 0.375 nan 8.150 nan 0.000 0.445 344 T N -0.991 113.638 114.554 0.124 0.000 2.699 344 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 344 T C 1.509 176.207 174.700 -0.003 0.000 1.036 344 T CA 1.935 64.064 62.100 0.047 0.000 1.147 344 T CB -0.470 68.356 68.868 -0.070 0.000 0.862 344 T HN 0.593 nan 8.240 nan 0.000 0.446 345 Y N 0.791 121.171 120.300 0.133 0.000 2.583 345 Y HA 0.300 4.850 4.550 -0.001 0.000 0.293 345 Y C 1.998 177.960 175.900 0.103 0.000 1.157 345 Y CA -0.011 58.154 58.100 0.109 0.000 1.315 345 Y CB -0.440 38.080 38.460 0.100 0.000 1.021 345 Y HN 0.366 nan 8.280 nan 0.000 0.536 346 G N 0.566 109.513 108.800 0.244 0.000 2.160 346 G HA2 -0.340 3.620 3.960 -0.002 0.000 0.251 346 G HA3 -0.340 3.620 3.960 -0.002 0.000 0.251 346 G C 0.679 175.687 174.900 0.180 0.000 1.008 346 G CA 0.395 45.610 45.100 0.192 0.000 0.724 346 G HN 0.460 nan 8.290 nan 0.000 0.514 347 K N -0.698 119.831 120.400 0.216 0.000 2.726 347 K HA 0.280 4.599 4.320 -0.002 0.000 0.209 347 K C -0.380 176.323 176.600 0.172 0.000 1.082 347 K CA -0.538 55.843 56.287 0.155 0.000 1.081 347 K CB 0.796 33.369 32.500 0.121 0.000 0.830 347 K HN 0.391 nan 8.250 nan 0.000 0.470 348 Y N 1.629 121.968 120.300 0.064 0.000 2.356 348 Y HA 0.194 4.743 4.550 -0.002 0.000 0.334 348 Y C 0.577 176.493 175.900 0.028 0.000 0.958 348 Y CA -0.623 57.499 58.100 0.037 0.000 1.196 348 Y CB 0.636 39.117 38.460 0.034 0.000 1.137 348 Y HN -0.169 nan 8.280 nan 0.000 0.485 349 K N 3.400 123.529 120.400 -0.451 0.000 2.118 349 K HA 0.512 4.831 4.320 -0.002 0.000 0.214 349 K C 1.106 177.403 176.600 -0.504 0.000 1.023 349 K CA 1.006 57.092 56.287 -0.335 0.000 0.948 349 K CB -0.374 32.012 32.500 -0.190 0.000 0.851 349 K HN 0.912 nan 8.250 nan 0.000 0.455 350 G N -0.461 108.030 108.800 -0.515 0.000 2.893 350 G HA2 0.056 4.015 3.960 -0.002 0.000 0.160 350 G HA3 0.056 4.015 3.960 -0.002 0.000 0.160 350 G C 0.152 174.943 174.900 -0.183 0.000 2.432 350 G CA 0.100 44.989 45.100 -0.352 0.000 1.388 350 G HN 0.722 nan 8.290 nan 0.000 0.415 351 G N 0.000 108.727 108.800 -0.122 0.000 5.446 351 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 351 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 351 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925