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 2o1s_1_D DATA FIRST_RESID 9 DATA SEQUENCE PTLALVDSTQ ELRLLPKESL PKLCDELRRY LLDXXXXXXX XXXXGLGTVE DATA SEQUENCE LTVALHYVYN TPFDQLIWDV GHQAYPHKIL TGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSEYDVL SVGHSSTSIS AGIGIAVAAE KEGKNRRTVC VIGDGAITAG DATA SEQUENCE XAFEAXNHAG DIRPDXLVIL NDNXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXTLFEELGF NYIGPVDGHD DATA SEQUENCE VLGLITTLKN XRDLKGPQFL HIXTKXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXL PSYSKIFGDW LCETAAKDNK LXAITPAXRE GSGXVEFSRK DATA SEQUENCE FPDRYFDVAI AEQHAVTFAA GLAIGGYKPI VAIYSTFLQR AYDQVLHDVA DATA SEQUENCE IQKLPVLFAI DRAGIVGADG QTHQGAFDLS YLRCIPEXVI XTPSDENECR DATA SEQUENCE QXLYTGYHYN DGPSAVRYPR GNAVGVELTP LEKLPIGKGI VKRRGEKLAI DATA SEQUENCE LNFGTLXPEA AKVAESLNAT LVDXRFVKPL DEALILEXAA SHEALVTVEE DATA SEQUENCE NAIXGGAGSG VNEVLXAHRK PVPVLNIGLP DFFIPQGTQE EXRAELGLDA DATA SEQUENCE AGXEAKIKAW LAL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.292 177.300 -0.013 0.000 1.155 9 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 10 T N 0.309 114.855 114.554 -0.013 0.000 2.770 10 T HA -0.023 4.327 4.350 0.000 0.000 0.263 10 T C 1.813 176.496 174.700 -0.028 0.000 1.039 10 T CA 1.475 63.566 62.100 -0.015 0.000 1.142 10 T CB -0.453 68.409 68.868 -0.011 0.000 0.868 10 T HN 0.345 nan 8.240 nan 0.000 0.435 11 L N 1.088 122.285 121.223 -0.043 0.000 2.081 11 L HA -0.173 4.167 4.340 0.000 0.000 0.212 11 L C 2.681 179.496 176.870 -0.091 0.000 1.080 11 L CA 1.518 56.311 54.840 -0.079 0.000 0.754 11 L CB -0.569 41.420 42.059 -0.116 0.000 0.893 11 L HN 0.302 nan 8.230 nan 0.000 0.433 12 A N -0.323 122.454 122.820 -0.071 0.000 2.084 12 A HA -0.175 4.145 4.320 0.000 0.000 0.221 12 A C 1.884 179.437 177.584 -0.052 0.000 1.161 12 A CA 1.446 53.445 52.037 -0.064 0.000 0.653 12 A CB -0.641 18.335 19.000 -0.039 0.000 0.802 12 A HN 0.552 nan 8.150 nan 0.000 0.457 13 L N -0.191 121.007 121.223 -0.041 0.000 2.728 13 L HA 0.195 4.535 4.340 0.000 0.000 0.235 13 L C -0.769 176.083 176.870 -0.030 0.000 1.197 13 L CA -0.178 54.645 54.840 -0.028 0.000 0.992 13 L CB 0.615 42.666 42.059 -0.013 0.000 1.263 13 L HN 0.067 nan 8.230 nan 0.000 0.484 14 V N -0.846 119.037 119.914 -0.052 0.000 2.439 14 V HA 0.173 4.293 4.120 0.000 0.000 0.277 14 V C -0.547 175.491 176.094 -0.093 0.000 1.008 14 V CA -0.293 61.973 62.300 -0.057 0.000 0.846 14 V CB 1.556 33.350 31.823 -0.048 0.000 1.031 14 V HN 0.091 nan 8.190 nan 0.000 0.441 15 D N 1.504 121.854 120.400 -0.084 0.000 2.417 15 D HA 0.136 4.776 4.640 0.000 0.000 0.207 15 D C 0.936 177.162 176.300 -0.123 0.000 1.075 15 D CA 0.627 54.565 54.000 -0.105 0.000 0.851 15 D CB 0.828 41.582 40.800 -0.077 0.000 0.976 15 D HN 0.629 nan 8.370 nan 0.000 0.505 16 S N -2.223 113.417 115.700 -0.099 0.000 2.599 16 S HA 0.350 4.820 4.470 0.000 0.000 0.287 16 S C 0.802 175.354 174.600 -0.080 0.000 1.105 16 S CA -0.658 57.482 58.200 -0.099 0.000 0.899 16 S CB 1.790 64.975 63.200 -0.024 0.000 1.100 16 S HN -0.179 nan 8.310 nan 0.000 0.482 17 T N 0.582 115.094 114.554 -0.069 0.000 2.915 17 T HA -0.090 4.260 4.350 0.000 0.000 0.269 17 T C 1.650 176.400 174.700 0.083 0.000 1.071 17 T CA 1.902 64.007 62.100 0.009 0.000 1.132 17 T CB -0.462 68.512 68.868 0.177 0.000 0.878 17 T HN 0.734 nan 8.240 nan 0.000 0.479 18 Q N 0.109 119.958 119.800 0.081 0.000 2.172 18 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 18 Q C 2.069 178.087 176.000 0.031 0.000 0.964 18 Q CA 1.220 57.057 55.803 0.057 0.000 0.855 18 Q CB 0.086 28.855 28.738 0.051 0.000 0.918 18 Q HN 0.581 nan 8.270 nan 0.000 0.444 19 E N 0.359 120.572 120.200 0.023 0.000 2.106 19 E HA -0.182 4.169 4.350 0.000 0.000 0.192 19 E C 2.038 178.662 176.600 0.039 0.000 0.984 19 E CA 0.946 57.356 56.400 0.017 0.000 0.806 19 E CB -0.098 29.601 29.700 -0.002 0.000 0.750 19 E HN 0.386 nan 8.360 nan 0.000 0.458 20 L N 1.052 122.306 121.223 0.052 0.000 2.083 20 L HA -0.181 4.159 4.340 0.000 0.000 0.209 20 L C 2.254 179.239 176.870 0.192 0.000 1.083 20 L CA 1.301 56.209 54.840 0.113 0.000 0.752 20 L CB 0.009 42.138 42.059 0.118 0.000 0.899 20 L HN -0.006 nan 8.230 nan 0.000 0.433 21 R N -0.565 119.986 120.500 0.085 0.000 2.280 21 R HA -0.046 4.294 4.340 0.000 0.000 0.207 21 R C 1.960 178.225 176.300 -0.058 0.000 1.043 21 R CA 0.710 56.750 56.100 -0.099 0.000 1.006 21 R CB -0.120 30.080 30.300 -0.168 0.000 0.885 21 R HN 0.450 nan 8.270 nan 0.000 0.467 22 L N 0.584 121.829 121.223 0.037 0.000 2.341 22 L HA 0.059 4.399 4.340 0.000 0.000 0.214 22 L C 0.807 177.736 176.870 0.097 0.000 1.115 22 L CA 0.101 54.966 54.840 0.041 0.000 0.820 22 L CB -0.095 41.980 42.059 0.027 0.000 0.944 22 L HN 0.092 nan 8.230 nan 0.000 0.452 23 L N 1.385 122.705 121.223 0.161 0.000 2.483 23 L HA 0.106 4.446 4.340 0.000 0.000 0.275 23 L C -1.880 175.112 176.870 0.204 0.000 1.220 23 L CA -1.389 53.544 54.840 0.156 0.000 0.833 23 L CB -0.152 41.992 42.059 0.142 0.000 1.102 23 L HN -0.115 nan 8.230 nan 0.000 0.490 24 P HA 0.182 nan 4.420 nan 0.000 0.288 24 P C -0.419 176.906 177.300 0.042 0.000 1.267 24 P CA -0.680 62.481 63.100 0.102 0.000 0.815 24 P CB 1.234 32.967 31.700 0.055 0.000 0.989 25 K N 1.588 122.006 120.400 0.029 0.000 2.077 25 K HA -0.248 4.072 4.320 0.000 0.000 0.213 25 K C 1.573 178.115 176.600 -0.096 0.000 1.051 25 K CA 2.063 58.282 56.287 -0.112 0.000 0.929 25 K CB -0.390 32.082 32.500 -0.046 0.000 0.715 25 K HN 0.447 nan 8.250 nan 0.000 0.451 26 E N 0.638 120.816 120.200 -0.037 0.000 2.233 26 E HA -0.160 4.190 4.350 0.000 0.000 0.199 26 E C 1.887 178.467 176.600 -0.034 0.000 1.004 26 E CA 1.508 57.890 56.400 -0.029 0.000 0.819 26 E CB -0.195 29.500 29.700 -0.009 0.000 0.738 26 E HN 0.197 nan 8.360 nan 0.000 0.478 27 S N -0.131 115.548 115.700 -0.035 0.000 2.470 27 S HA 0.092 4.563 4.470 0.000 0.000 0.225 27 S C 1.763 176.334 174.600 -0.048 0.000 1.006 27 S CA 0.136 58.319 58.200 -0.029 0.000 0.934 27 S CB -0.021 63.173 63.200 -0.009 0.000 0.778 27 S HN 0.160 nan 8.310 nan 0.000 0.517 28 L N 1.506 122.672 121.223 -0.095 0.000 1.989 28 L HA -0.098 4.242 4.340 0.000 0.000 0.211 28 L C -0.762 176.070 176.870 -0.063 0.000 1.071 28 L CA 1.487 56.259 54.840 -0.114 0.000 0.749 28 L CB -1.996 39.919 42.059 -0.240 0.000 0.890 28 L HN 0.174 nan 8.230 nan 0.000 0.431 29 P HA -0.229 nan 4.420 nan 0.000 0.216 29 P C 1.491 178.781 177.300 -0.018 0.000 1.153 29 P CA 1.506 64.589 63.100 -0.028 0.000 0.858 29 P CB 0.011 31.695 31.700 -0.025 0.000 0.789 30 K N -0.569 119.820 120.400 -0.019 0.000 2.057 30 K HA -0.153 4.167 4.320 0.000 0.000 0.207 30 K C 1.962 178.558 176.600 -0.008 0.000 1.049 30 K CA 1.049 57.329 56.287 -0.011 0.000 0.931 30 K CB -0.776 31.717 32.500 -0.011 0.000 0.714 30 K HN -0.041 nan 8.250 nan 0.000 0.440 31 L N 1.245 122.460 121.223 -0.013 0.000 2.079 31 L HA -0.229 4.111 4.340 0.000 0.000 0.210 31 L C 2.013 178.884 176.870 0.002 0.000 1.081 31 L CA 1.752 56.587 54.840 -0.009 0.000 0.752 31 L CB -0.710 41.341 42.059 -0.013 0.000 0.896 31 L HN 0.285 nan 8.230 nan 0.000 0.433 32 C N -0.318 118.985 119.300 0.005 0.000 2.432 32 C HA -0.143 4.317 4.460 0.000 0.000 0.277 32 C C 2.488 177.490 174.990 0.019 0.000 1.249 32 C CA 0.925 59.955 59.018 0.020 0.000 1.725 32 C CB -1.129 26.625 27.740 0.023 0.000 2.028 32 C HN 0.712 nan 8.230 nan 0.000 0.477 33 D N 0.525 120.930 120.400 0.009 0.000 2.104 33 D HA -0.154 4.486 4.640 0.000 0.000 0.194 33 D C 2.078 178.390 176.300 0.021 0.000 0.994 33 D CA 1.499 55.504 54.000 0.007 0.000 0.830 33 D CB -0.182 40.618 40.800 -0.000 0.000 0.959 33 D HN 0.553 nan 8.370 nan 0.000 0.452 34 E N -0.648 119.565 120.200 0.022 0.000 2.051 34 E HA -0.169 4.181 4.350 0.000 0.000 0.192 34 E C 2.084 178.725 176.600 0.068 0.000 0.991 34 E CA 0.648 57.070 56.400 0.037 0.000 0.799 34 E CB -0.157 29.552 29.700 0.015 0.000 0.748 34 E HN 0.269 nan 8.360 nan 0.000 0.449 35 L N 1.263 122.516 121.223 0.049 0.000 2.083 35 L HA -0.156 4.184 4.340 0.000 0.000 0.209 35 L C 2.371 179.309 176.870 0.113 0.000 1.083 35 L CA 1.676 56.561 54.840 0.074 0.000 0.752 35 L CB -0.264 41.819 42.059 0.040 0.000 0.899 35 L HN -0.080 nan 8.230 nan 0.000 0.433 36 R N -0.804 119.736 120.500 0.068 0.000 2.075 36 R HA -0.137 4.203 4.340 0.000 0.000 0.232 36 R C 2.436 178.764 176.300 0.046 0.000 1.126 36 R CA 1.489 57.616 56.100 0.046 0.000 0.963 36 R CB -0.150 30.159 30.300 0.014 0.000 0.858 36 R HN 0.284 nan 8.270 nan 0.000 0.435 37 R N -1.102 119.431 120.500 0.054 0.000 2.092 37 R HA -0.164 4.176 4.340 0.000 0.000 0.231 37 R C 2.108 178.443 176.300 0.059 0.000 1.119 37 R CA 1.650 57.776 56.100 0.042 0.000 0.970 37 R CB -0.401 29.924 30.300 0.042 0.000 0.864 37 R HN 0.333 nan 8.270 nan 0.000 0.440 38 Y N 1.060 121.356 120.300 -0.006 0.000 2.242 38 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 38 Y C 1.807 177.709 175.900 0.003 0.000 1.137 38 Y CA 1.353 59.451 58.100 -0.003 0.000 1.181 38 Y CB -0.031 38.426 38.460 -0.005 0.000 0.989 38 Y HN -0.038 nan 8.280 nan 0.000 0.527 39 L N -0.318 120.937 121.223 0.054 0.000 2.083 39 L HA -0.234 4.106 4.340 0.000 0.000 0.209 39 L C 2.161 178.981 176.870 -0.083 0.000 1.083 39 L CA 1.081 55.916 54.840 -0.008 0.000 0.752 39 L CB -0.483 41.611 42.059 0.058 0.000 0.899 39 L HN 0.295 nan 8.230 nan 0.000 0.433 40 L N -0.860 120.324 121.223 -0.064 0.000 2.549 40 L HA -0.076 4.264 4.340 0.000 0.000 0.229 40 L C 0.271 177.084 176.870 -0.095 0.000 1.158 40 L CA 0.419 55.220 54.840 -0.066 0.000 0.842 40 L CB -0.426 41.608 42.059 -0.041 0.000 0.952 40 L HN 0.293 nan 8.230 nan 0.000 0.452 54 L N 1.946 123.122 121.223 -0.077 0.000 2.217 54 L HA 0.147 4.487 4.340 0.000 0.000 0.211 54 L C 2.903 179.796 176.870 0.039 0.000 1.107 54 L CA 1.185 56.013 54.840 -0.021 0.000 0.783 54 L CB -0.390 41.653 42.059 -0.028 0.000 0.919 54 L HN 0.490 nan 8.230 nan 0.000 0.442 55 G N -0.415 108.415 108.800 0.050 0.000 2.535 55 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 55 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 55 G C 1.229 176.209 174.900 0.134 0.000 1.122 55 G CA 1.271 46.463 45.100 0.153 0.000 0.769 55 G HN 0.463 nan 8.290 nan 0.000 0.549 56 T N -2.640 111.955 114.554 0.069 0.000 3.296 56 T HA 0.409 4.759 4.350 0.000 0.000 0.285 56 T C 1.612 176.375 174.700 0.104 0.000 1.014 56 T CA -0.009 62.144 62.100 0.087 0.000 0.920 56 T CB 0.788 69.690 68.868 0.057 0.000 1.143 56 T HN -0.087 nan 8.240 nan 0.000 0.522 57 V N 1.607 121.586 119.914 0.108 0.000 2.270 57 V HA -0.098 4.022 4.120 0.000 0.000 0.245 57 V C 2.659 178.827 176.094 0.123 0.000 1.043 57 V CA 1.891 64.251 62.300 0.100 0.000 1.014 57 V CB -0.471 31.398 31.823 0.076 0.000 0.645 57 V HN 0.431 nan 8.190 nan 0.000 0.447 58 E N 0.076 120.360 120.200 0.141 0.000 2.085 58 E HA -0.215 4.135 4.350 0.000 0.000 0.194 58 E C 1.877 178.549 176.600 0.119 0.000 0.994 58 E CA 1.098 57.570 56.400 0.119 0.000 0.801 58 E CB -0.618 29.162 29.700 0.134 0.000 0.743 58 E HN 0.412 nan 8.360 nan 0.000 0.453 59 L N 0.651 121.952 121.223 0.130 0.000 1.989 59 L HA -0.191 4.149 4.340 0.000 0.000 0.211 59 L C 1.996 178.999 176.870 0.222 0.000 1.071 59 L CA 2.159 57.086 54.840 0.144 0.000 0.749 59 L CB -1.128 41.024 42.059 0.156 0.000 0.890 59 L HN 0.134 nan 8.230 nan 0.000 0.431 60 T N -0.919 113.821 114.554 0.310 0.000 2.635 60 T HA -0.213 4.137 4.350 0.000 0.000 0.267 60 T C 1.977 176.895 174.700 0.363 0.000 1.040 60 T CA 1.893 64.242 62.100 0.416 0.000 1.156 60 T CB -0.637 68.441 68.868 0.351 0.000 0.863 60 T HN 0.220 nan 8.240 nan 0.000 0.430 61 V N 1.776 121.845 119.914 0.258 0.000 2.287 61 V HA -0.225 3.895 4.120 0.000 0.000 0.248 61 V C 2.911 179.145 176.094 0.234 0.000 1.053 61 V CA 1.841 64.275 62.300 0.223 0.000 1.027 61 V CB -1.323 30.571 31.823 0.118 0.000 0.646 61 V HN 0.573 nan 8.190 nan 0.000 0.447 62 A N -0.397 122.528 122.820 0.175 0.000 1.883 62 A HA -0.194 4.126 4.320 0.000 0.000 0.217 62 A C 2.244 179.969 177.584 0.236 0.000 1.186 62 A CA 2.041 54.180 52.037 0.170 0.000 0.624 62 A CB -0.615 18.450 19.000 0.109 0.000 0.822 62 A HN 0.488 nan 8.150 nan 0.000 0.444 63 L N -1.654 119.679 121.223 0.184 0.000 1.989 63 L HA -0.249 4.091 4.340 0.000 0.000 0.211 63 L C 2.544 179.535 176.870 0.200 0.000 1.071 63 L CA 1.977 56.895 54.840 0.129 0.000 0.749 63 L CB -0.685 41.313 42.059 -0.101 0.000 0.890 63 L HN 0.532 nan 8.230 nan 0.000 0.431 64 H N -2.857 116.392 119.070 0.299 0.000 2.524 64 H HA -0.175 4.381 4.556 0.000 0.000 0.282 64 H C 1.687 177.180 175.328 0.275 0.000 1.016 64 H CA 1.084 57.308 56.048 0.293 0.000 1.270 64 H CB 0.151 30.073 29.762 0.267 0.000 1.394 64 H HN 0.304 nan 8.280 nan 0.000 0.568 65 Y N 0.208 120.656 120.300 0.248 0.000 2.420 65 Y HA -0.081 4.470 4.550 0.000 0.000 0.292 65 Y C 2.126 178.099 175.900 0.122 0.000 1.119 65 Y CA 0.832 59.029 58.100 0.162 0.000 1.229 65 Y CB 0.421 38.953 38.460 0.121 0.000 1.026 65 Y HN 0.162 nan 8.280 nan 0.000 0.554 66 V N -3.113 116.933 119.914 0.219 0.000 3.431 66 V HA 0.164 4.284 4.120 0.000 0.000 0.253 66 V C -0.091 175.951 176.094 -0.086 0.000 1.184 66 V CA 0.024 62.348 62.300 0.040 0.000 1.104 66 V CB -0.927 30.925 31.823 0.048 0.000 0.799 66 V HN 0.074 nan 8.190 nan 0.000 0.462 67 Y N 1.897 122.222 120.300 0.042 0.000 2.310 67 Y HA 0.361 4.911 4.550 0.000 0.000 0.326 67 Y C 1.070 177.015 175.900 0.076 0.000 1.151 67 Y CA -0.260 57.863 58.100 0.038 0.000 1.195 67 Y CB 0.924 39.386 38.460 0.004 0.000 1.210 67 Y HN 0.127 nan 8.280 nan 0.000 0.483 68 N N 2.735 121.546 118.700 0.186 0.000 3.254 68 N HA -0.009 4.731 4.740 0.000 0.000 0.308 68 N C -0.669 174.982 175.510 0.236 0.000 1.281 68 N CA -0.365 52.789 53.050 0.172 0.000 1.212 68 N CB 0.073 38.639 38.487 0.132 0.000 1.478 68 N HN 0.732 nan 8.380 nan 0.000 0.548 69 T N -1.176 113.535 114.554 0.262 0.000 2.904 69 T HA 0.249 4.599 4.350 0.000 0.000 0.290 69 T C -1.410 173.356 174.700 0.110 0.000 1.018 69 T CA -1.469 60.760 62.100 0.214 0.000 1.075 69 T CB 1.645 70.757 68.868 0.406 0.000 0.986 69 T HN 0.198 nan 8.240 nan 0.000 0.523 70 P HA 0.071 nan 4.420 nan 0.000 0.249 70 P C 0.881 178.137 177.300 -0.072 0.000 1.241 70 P CA -0.093 62.788 63.100 -0.364 0.000 0.781 70 P CB -0.093 31.088 31.700 -0.864 0.000 1.088 71 F N 1.847 121.748 119.950 -0.083 0.000 2.074 71 F HA 0.003 4.531 4.527 0.000 0.000 0.293 71 F C 0.722 176.516 175.800 -0.010 0.000 1.116 71 F CA 0.949 58.925 58.000 -0.041 0.000 1.212 71 F CB -0.721 38.267 39.000 -0.020 0.000 0.998 71 F HN -0.215 nan 8.300 nan 0.000 0.471 72 D N 1.804 122.254 120.400 0.083 0.000 2.443 72 D HA 0.034 4.674 4.640 0.000 0.000 0.239 72 D C -0.215 176.052 176.300 -0.055 0.000 1.136 72 D CA 0.280 54.294 54.000 0.024 0.000 0.879 72 D CB 0.466 41.430 40.800 0.273 0.000 1.195 72 D HN 0.238 nan 8.370 nan 0.000 0.443 73 Q N 1.564 121.292 119.800 -0.119 0.000 2.322 73 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 73 Q C -0.269 175.614 176.000 -0.196 0.000 0.960 73 Q CA -0.305 55.415 55.803 -0.138 0.000 0.934 73 Q CB 1.653 30.303 28.738 -0.147 0.000 1.200 73 Q HN 0.410 nan 8.270 nan 0.000 0.435 74 L N 4.843 125.952 121.223 -0.190 0.000 2.294 74 L HA 0.432 4.772 4.340 0.000 0.000 0.283 74 L C -1.182 175.482 176.870 -0.343 0.000 1.015 74 L CA -0.840 53.789 54.840 -0.351 0.000 0.831 74 L CB 0.723 42.594 42.059 -0.314 0.000 1.217 74 L HN 0.490 nan 8.230 nan 0.000 0.420 75 I N 4.060 124.378 120.570 -0.419 0.000 2.354 75 I HA 0.280 4.450 4.170 0.000 0.000 0.292 75 I C -0.873 174.986 176.117 -0.430 0.000 0.989 75 I CA 0.068 61.190 61.300 -0.296 0.000 1.188 75 I CB 1.147 39.039 38.000 -0.180 0.000 1.342 75 I HN 0.424 nan 8.210 nan 0.000 0.457 76 W N 5.649 126.862 121.300 -0.146 0.000 2.349 76 W HA 0.317 4.977 4.660 0.000 0.000 0.309 76 W C 1.363 177.856 176.519 -0.042 0.000 1.083 76 W CA -0.327 56.950 57.345 -0.114 0.000 1.224 76 W CB 0.938 30.318 29.460 -0.133 0.000 1.256 76 W HN 0.599 nan 8.180 nan 0.000 0.461 77 D N 1.371 121.871 120.400 0.166 0.000 2.173 77 D HA -0.205 4.435 4.640 0.000 0.000 0.205 77 D C 1.653 178.061 176.300 0.181 0.000 1.002 77 D CA 2.019 56.094 54.000 0.125 0.000 0.881 77 D CB 0.131 40.980 40.800 0.081 0.000 1.062 77 D HN 0.193 nan 8.370 nan 0.000 0.459 78 V N -0.324 119.739 119.914 0.248 0.000 2.323 78 V HA 0.040 4.160 4.120 0.000 0.000 0.244 78 V C 2.092 178.375 176.094 0.316 0.000 1.041 78 V CA 1.758 64.220 62.300 0.270 0.000 1.025 78 V CB -0.417 31.566 31.823 0.266 0.000 0.656 78 V HN 0.734 nan 8.190 nan 0.000 0.451 79 G N -0.044 108.968 108.800 0.354 0.000 2.194 79 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 79 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 79 G C 0.847 175.916 174.900 0.282 0.000 0.987 79 G CA 0.485 45.735 45.100 0.250 0.000 0.635 79 G HN 0.746 nan 8.290 nan 0.000 0.520 80 H N 0.842 120.008 119.070 0.160 0.000 2.529 80 H HA 0.117 4.673 4.556 0.000 0.000 0.277 80 H C 1.723 177.086 175.328 0.058 0.000 0.999 80 H CA 1.449 57.592 56.048 0.159 0.000 1.256 80 H CB 0.017 29.844 29.762 0.108 0.000 1.402 80 H HN 0.595 nan 8.280 nan 0.000 0.566 81 Q N 0.662 120.201 119.800 -0.436 0.000 2.201 81 Q HA 0.401 4.741 4.340 0.000 0.000 0.236 81 Q C 0.113 175.868 176.000 -0.408 0.000 0.857 81 Q CA 0.167 55.700 55.803 -0.449 0.000 1.025 81 Q CB 0.216 28.674 28.738 -0.467 0.000 1.124 81 Q HN 0.421 nan 8.270 nan 0.000 0.473 82 A N -0.031 122.631 122.820 -0.263 0.000 2.574 82 A HA 0.299 4.619 4.320 0.000 0.000 0.283 82 A C 0.221 177.740 177.584 -0.108 0.000 1.270 82 A CA -0.419 51.308 52.037 -0.517 0.000 0.945 82 A CB -0.125 18.548 19.000 -0.544 0.000 1.127 82 A HN 0.207 nan 8.150 nan 0.000 0.522 83 Y N 1.292 121.464 120.300 -0.213 0.000 2.133 83 Y HA -0.054 4.496 4.550 0.000 0.000 0.287 83 Y C -0.188 175.658 175.900 -0.090 0.000 1.134 83 Y CA 1.710 59.748 58.100 -0.104 0.000 1.133 83 Y CB -1.322 37.098 38.460 -0.065 0.000 0.987 83 Y HN 0.322 nan 8.280 nan 0.000 0.502 84 P HA -0.207 nan 4.420 nan 0.000 0.221 84 P C 1.067 178.375 177.300 0.014 0.000 1.145 84 P CA 2.085 65.208 63.100 0.039 0.000 0.795 84 P CB -0.073 31.646 31.700 0.031 0.000 0.775 85 H N 1.135 120.123 119.070 -0.137 0.000 2.326 85 H HA -0.035 4.521 4.556 0.000 0.000 0.301 85 H C 1.988 177.280 175.328 -0.060 0.000 1.081 85 H CA 1.991 58.010 56.048 -0.049 0.000 1.334 85 H CB -0.289 29.305 29.762 -0.281 0.000 1.385 85 H HN -0.036 nan 8.280 nan 0.000 0.504 86 K N 0.128 120.421 120.400 -0.179 0.000 2.057 86 K HA -0.099 4.221 4.320 0.000 0.000 0.207 86 K C 2.372 178.828 176.600 -0.241 0.000 1.049 86 K CA 1.466 57.611 56.287 -0.236 0.000 0.931 86 K CB -0.170 32.241 32.500 -0.149 0.000 0.714 86 K HN 0.384 nan 8.250 nan 0.000 0.440 87 I N 1.065 121.542 120.570 -0.154 0.000 2.286 87 I HA -0.271 3.899 4.170 0.000 0.000 0.248 87 I C 1.725 177.710 176.117 -0.220 0.000 1.115 87 I CA 1.379 62.597 61.300 -0.137 0.000 1.392 87 I CB 0.109 38.082 38.000 -0.046 0.000 1.065 87 I HN 0.149 nan 8.210 nan 0.000 0.418 88 L N -0.014 121.054 121.223 -0.258 0.000 2.313 88 L HA -0.096 4.244 4.340 0.000 0.000 0.214 88 L C 2.101 178.662 176.870 -0.515 0.000 1.119 88 L CA 0.905 55.552 54.840 -0.323 0.000 0.809 88 L CB -0.460 41.430 42.059 -0.281 0.000 0.933 88 L HN 0.173 nan 8.230 nan 0.000 0.449 89 T N -0.213 113.962 114.554 -0.632 0.000 3.148 89 T HA 0.234 4.584 4.350 0.000 0.000 0.253 89 T C 0.824 175.153 174.700 -0.617 0.000 1.134 89 T CA 0.743 62.296 62.100 -0.912 0.000 1.051 89 T CB -0.069 68.289 68.868 -0.851 0.000 0.959 89 T HN 0.618 nan 8.240 nan 0.000 0.525 114 E N -0.114 120.201 120.200 0.192 0.000 2.418 114 E HA -0.062 4.288 4.350 0.000 0.000 0.197 114 E C 0.548 177.173 176.600 0.041 0.000 1.026 114 E CA 0.903 57.347 56.400 0.073 0.000 0.862 114 E CB -0.625 29.062 29.700 -0.021 0.000 0.799 114 E HN 0.682 nan 8.360 nan 0.000 0.518 115 Y N 1.321 121.700 120.300 0.132 0.000 2.511 115 Y HA 0.146 4.696 4.550 0.000 0.000 0.279 115 Y C 0.031 176.151 175.900 0.366 0.000 1.157 115 Y CA -0.043 58.203 58.100 0.242 0.000 1.300 115 Y CB 0.307 38.874 38.460 0.178 0.000 1.052 115 Y HN -0.048 nan 8.280 nan 0.000 0.529 116 D N -0.492 120.133 120.400 0.376 0.000 2.443 116 D HA 0.205 4.845 4.640 0.000 0.000 0.221 116 D C 0.851 177.244 176.300 0.155 0.000 1.097 116 D CA 0.077 54.249 54.000 0.286 0.000 0.865 116 D CB 1.527 42.454 40.800 0.212 0.000 1.034 116 D HN -0.073 nan 8.370 nan 0.000 0.511 117 V N 1.879 121.864 119.914 0.117 0.000 2.446 117 V HA 0.013 4.133 4.120 0.000 0.000 0.244 117 V C 0.651 176.759 176.094 0.024 0.000 1.039 117 V CA 0.574 62.899 62.300 0.041 0.000 1.045 117 V CB -0.141 31.678 31.823 -0.006 0.000 0.681 117 V HN 0.340 nan 8.190 nan 0.000 0.459 118 L N -0.101 121.141 121.223 0.033 0.000 2.372 118 L HA 0.541 4.881 4.340 0.000 0.000 0.274 118 L C -0.050 176.839 176.870 0.033 0.000 0.988 118 L CA -0.042 54.809 54.840 0.018 0.000 0.833 118 L CB 1.730 43.791 42.059 0.002 0.000 1.236 118 L HN -0.007 nan 8.230 nan 0.000 0.410 119 S N 4.160 119.866 115.700 0.010 0.000 2.498 119 S HA 0.471 4.941 4.470 0.000 0.000 0.281 119 S C -0.340 174.255 174.600 -0.009 0.000 1.265 119 S CA -0.168 58.033 58.200 0.001 0.000 1.071 119 S CB -0.187 62.991 63.200 -0.037 0.000 0.894 119 S HN 0.826 nan 8.310 nan 0.000 0.491 120 V N 3.773 123.703 119.914 0.025 0.000 2.419 120 V HA 0.789 4.909 4.120 0.000 0.000 0.287 120 V C 0.667 176.791 176.094 0.051 0.000 1.017 120 V CA -0.221 62.101 62.300 0.036 0.000 0.844 120 V CB 0.852 32.728 31.823 0.088 0.000 1.011 120 V HN 0.784 nan 8.190 nan 0.000 0.429 121 G N 3.064 111.841 108.800 -0.039 0.000 2.662 121 G HA2 0.209 4.169 3.960 0.000 0.000 0.207 121 G HA3 0.209 4.169 3.960 0.000 0.000 0.207 121 G C 0.501 175.457 174.900 0.094 0.000 1.154 121 G CA -0.091 44.947 45.100 -0.102 0.000 0.837 121 G HN 0.754 nan 8.290 nan 0.000 0.580 122 H N 0.412 119.478 119.070 -0.008 0.000 2.603 122 H HA 0.421 4.977 4.556 0.000 0.000 0.370 122 H C 0.432 175.792 175.328 0.054 0.000 1.225 122 H CA -0.169 55.945 56.048 0.110 0.000 1.410 122 H CB 1.326 31.155 29.762 0.111 0.000 1.495 122 H HN 0.388 nan 8.280 nan 0.000 0.602 123 S N -0.282 115.486 115.700 0.114 0.000 2.730 123 S HA 0.230 4.700 4.470 0.000 0.000 0.284 123 S C 0.505 175.117 174.600 0.020 0.000 1.153 123 S CA -0.213 58.011 58.200 0.040 0.000 0.995 123 S CB 1.497 64.674 63.200 -0.039 0.000 1.058 123 S HN 0.814 nan 8.310 nan 0.000 0.552 124 S N -1.070 114.631 115.700 0.001 0.000 3.261 124 S HA -0.163 4.307 4.470 0.000 0.000 0.287 124 S C 0.885 175.485 174.600 0.000 0.000 1.281 124 S CA 1.229 59.417 58.200 -0.019 0.000 1.053 124 S CB -2.594 60.582 63.200 -0.040 0.000 1.251 124 S HN 0.864 nan 8.310 nan 0.000 0.659 125 T N 0.679 115.246 114.554 0.021 0.000 3.054 125 T HA 0.066 4.416 4.350 0.000 0.000 0.259 125 T C 1.868 176.572 174.700 0.007 0.000 1.092 125 T CA 1.003 63.116 62.100 0.022 0.000 1.121 125 T CB -0.051 68.836 68.868 0.032 0.000 0.912 125 T HN 0.555 nan 8.240 nan 0.000 0.489 126 S N 1.665 117.363 115.700 -0.003 0.000 2.377 126 S HA -0.156 4.314 4.470 0.000 0.000 0.224 126 S C 1.974 176.554 174.600 -0.034 0.000 1.042 126 S CA 1.444 59.625 58.200 -0.030 0.000 1.086 126 S CB -0.542 62.626 63.200 -0.054 0.000 0.995 126 S HN 0.496 nan 8.310 nan 0.000 0.428 127 I N 0.831 121.387 120.570 -0.025 0.000 2.286 127 I HA -0.153 4.018 4.170 0.000 0.000 0.248 127 I C 2.654 178.791 176.117 0.034 0.000 1.115 127 I CA 1.131 62.435 61.300 0.007 0.000 1.392 127 I CB -0.592 37.423 38.000 0.026 0.000 1.065 127 I HN 0.300 nan 8.210 nan 0.000 0.418 128 S N 0.878 116.599 115.700 0.035 0.000 2.344 128 S HA -0.189 4.281 4.470 0.000 0.000 0.217 128 S C 2.296 176.918 174.600 0.036 0.000 1.033 128 S CA 1.574 59.805 58.200 0.052 0.000 1.017 128 S CB -0.443 62.785 63.200 0.046 0.000 0.941 128 S HN 0.547 nan 8.310 nan 0.000 0.430 129 A N 1.303 124.131 122.820 0.013 0.000 1.978 129 A HA 0.034 4.354 4.320 0.000 0.000 0.220 129 A C 2.288 179.863 177.584 -0.014 0.000 1.170 129 A CA 1.837 53.874 52.037 -0.001 0.000 0.636 129 A CB -1.446 17.547 19.000 -0.011 0.000 0.810 129 A HN 0.541 nan 8.150 nan 0.000 0.448 130 G N 0.941 109.728 108.800 -0.021 0.000 2.476 130 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 130 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 130 G C 1.550 176.433 174.900 -0.028 0.000 1.164 130 G CA 1.414 46.491 45.100 -0.039 0.000 0.768 130 G HN 0.950 nan 8.290 nan 0.000 0.560 131 I N -0.975 119.593 120.570 -0.003 0.000 2.439 131 I HA 0.195 4.365 4.170 0.000 0.000 0.251 131 I C 2.557 178.660 176.117 -0.025 0.000 1.139 131 I CA 1.492 62.780 61.300 -0.020 0.000 1.438 131 I CB -0.547 37.438 38.000 -0.024 0.000 1.085 131 I HN 0.043 nan 8.210 nan 0.000 0.427 132 G N 1.832 110.632 108.800 -0.001 0.000 2.422 132 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 132 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 132 G C 1.667 176.554 174.900 -0.022 0.000 1.146 132 G CA 1.207 46.308 45.100 0.001 0.000 0.769 132 G HN 0.513 nan 8.290 nan 0.000 0.547 133 I N 1.124 121.673 120.570 -0.035 0.000 2.353 133 I HA -0.075 4.095 4.170 0.000 0.000 0.248 133 I C 3.182 179.260 176.117 -0.064 0.000 1.119 133 I CA 0.799 62.066 61.300 -0.055 0.000 1.417 133 I CB -0.072 37.887 38.000 -0.068 0.000 1.078 133 I HN 0.239 nan 8.210 nan 0.000 0.421 134 A N 0.287 123.072 122.820 -0.058 0.000 1.929 134 A HA -0.088 4.232 4.320 0.000 0.000 0.216 134 A C 2.388 179.939 177.584 -0.054 0.000 1.176 134 A CA 1.183 53.184 52.037 -0.059 0.000 0.628 134 A CB -0.709 18.258 19.000 -0.056 0.000 0.816 134 A HN 0.218 nan 8.150 nan 0.000 0.444 135 V N -0.143 119.741 119.914 -0.050 0.000 2.427 135 V HA -0.201 3.919 4.120 0.000 0.000 0.248 135 V C 3.013 179.087 176.094 -0.034 0.000 1.051 135 V CA 1.746 64.020 62.300 -0.043 0.000 1.048 135 V CB -1.062 30.741 31.823 -0.035 0.000 0.666 135 V HN 0.591 nan 8.190 nan 0.000 0.456 136 A N 0.067 122.865 122.820 -0.036 0.000 1.933 136 A HA -0.087 4.234 4.320 0.000 0.000 0.218 136 A C 2.416 179.974 177.584 -0.045 0.000 1.175 136 A CA 1.936 53.951 52.037 -0.036 0.000 0.628 136 A CB -0.683 18.293 19.000 -0.041 0.000 0.814 136 A HN 0.551 nan 8.150 nan 0.000 0.444 137 A N -0.128 122.656 122.820 -0.061 0.000 1.933 137 A HA -0.127 4.193 4.320 0.000 0.000 0.218 137 A C 1.956 179.520 177.584 -0.034 0.000 1.175 137 A CA 2.129 54.125 52.037 -0.068 0.000 0.628 137 A CB -0.450 18.498 19.000 -0.086 0.000 0.814 137 A HN 0.549 nan 8.150 nan 0.000 0.444 138 E N 0.694 120.875 120.200 -0.031 0.000 2.038 138 E HA -0.197 4.154 4.350 0.000 0.000 0.195 138 E C 1.747 178.339 176.600 -0.012 0.000 1.000 138 E CA 1.784 58.172 56.400 -0.021 0.000 0.803 138 E CB -0.195 29.489 29.700 -0.028 0.000 0.750 138 E HN 0.386 nan 8.360 nan 0.000 0.448 139 K N 0.467 120.859 120.400 -0.013 0.000 2.283 139 K HA -0.104 4.216 4.320 0.000 0.000 0.202 139 K C 2.070 178.670 176.600 0.001 0.000 1.048 139 K CA 1.054 57.338 56.287 -0.006 0.000 0.948 139 K CB -0.127 32.368 32.500 -0.007 0.000 0.742 139 K HN 0.415 nan 8.250 nan 0.000 0.458 140 E N -0.017 120.183 120.200 0.000 0.000 2.107 140 E HA -0.130 4.220 4.350 0.000 0.000 0.191 140 E C 1.036 177.655 176.600 0.032 0.000 0.982 140 E CA 1.086 57.495 56.400 0.015 0.000 0.809 140 E CB 0.077 29.781 29.700 0.008 0.000 0.756 140 E HN 0.382 nan 8.360 nan 0.000 0.459 141 G N 0.799 109.617 108.800 0.029 0.000 2.234 141 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 141 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 141 G C 0.912 175.847 174.900 0.059 0.000 0.987 141 G CA 0.644 45.764 45.100 0.034 0.000 0.625 141 G HN 0.172 nan 8.290 nan 0.000 0.532 142 K N 0.744 121.206 120.400 0.104 0.000 2.569 142 K HA 0.107 4.427 4.320 0.000 0.000 0.193 142 K C 1.101 177.828 176.600 0.212 0.000 1.026 142 K CA 0.360 56.751 56.287 0.174 0.000 1.093 142 K CB -0.406 32.299 32.500 0.341 0.000 0.849 142 K HN 0.599 nan 8.250 nan 0.000 0.509 143 N N 1.641 120.417 118.700 0.127 0.000 2.725 143 N HA -0.208 4.532 4.740 0.000 0.000 0.249 143 N C -0.457 175.146 175.510 0.156 0.000 1.103 143 N CA 0.340 53.454 53.050 0.106 0.000 0.707 143 N CB -0.953 37.580 38.487 0.078 0.000 1.043 143 N HN 0.285 nan 8.380 nan 0.000 0.553 144 R N 0.802 121.374 120.500 0.120 0.000 2.489 144 R HA 0.107 4.447 4.340 0.000 0.000 0.287 144 R C -0.216 176.063 176.300 -0.036 0.000 1.053 144 R CA -0.095 55.970 56.100 -0.058 0.000 1.036 144 R CB 0.377 30.390 30.300 -0.479 0.000 0.966 144 R HN 0.090 nan 8.270 nan 0.000 0.432 145 R N 2.427 122.942 120.500 0.026 0.000 2.536 145 R HA 0.354 4.695 4.340 0.000 0.000 0.279 145 R C -0.541 175.788 176.300 0.048 0.000 1.001 145 R CA -0.600 55.549 56.100 0.083 0.000 1.027 145 R CB 1.699 32.116 30.300 0.194 0.000 1.096 145 R HN 0.571 nan 8.270 nan 0.000 0.502 146 T N 0.642 115.209 114.554 0.021 0.000 2.824 146 T HA 0.467 4.817 4.350 0.000 0.000 0.282 146 T C -0.917 173.709 174.700 -0.124 0.000 0.993 146 T CA -0.655 61.400 62.100 -0.075 0.000 0.967 146 T CB 1.802 70.622 68.868 -0.080 0.000 0.960 146 T HN 0.327 nan 8.240 nan 0.000 0.441 147 V N 2.892 122.637 119.914 -0.282 0.000 2.808 147 V HA 0.697 4.817 4.120 0.000 0.000 0.308 147 V C -1.394 174.452 176.094 -0.413 0.000 1.099 147 V CA -0.553 61.517 62.300 -0.383 0.000 0.920 147 V CB 1.133 32.531 31.823 -0.709 0.000 1.014 147 V HN 1.115 nan 8.190 nan 0.000 0.425 148 C N 5.562 124.647 119.300 -0.358 0.000 2.455 148 C HA 0.782 5.242 4.460 0.000 0.000 0.320 148 C C -0.165 174.572 174.990 -0.422 0.000 1.226 148 C CA -0.882 57.916 59.018 -0.366 0.000 1.569 148 C CB 1.152 28.760 27.740 -0.219 0.000 2.200 148 C HN 0.722 nan 8.230 nan 0.000 0.491 149 V N 4.356 123.977 119.914 -0.488 0.000 2.384 149 V HA 0.612 4.733 4.120 0.000 0.000 0.287 149 V C -0.361 175.621 176.094 -0.186 0.000 1.020 149 V CA -0.174 61.882 62.300 -0.407 0.000 0.850 149 V CB 1.054 32.512 31.823 -0.607 0.000 0.987 149 V HN 0.771 nan 8.190 nan 0.000 0.436 150 I N 2.370 122.842 120.570 -0.165 0.000 2.647 150 I HA 0.891 5.061 4.170 0.000 0.000 0.295 150 I C 0.513 176.601 176.117 -0.049 0.000 1.078 150 I CA -0.735 60.518 61.300 -0.078 0.000 1.048 150 I CB 1.349 39.285 38.000 -0.106 0.000 1.239 150 I HN 0.533 nan 8.210 nan 0.000 0.421 151 G N 2.228 111.044 108.800 0.027 0.000 2.599 151 G HA2 0.325 4.285 3.960 0.000 0.000 0.264 151 G HA3 0.325 4.285 3.960 0.000 0.000 0.264 151 G C 0.199 175.105 174.900 0.009 0.000 1.200 151 G CA 0.039 45.167 45.100 0.046 0.000 0.896 151 G HN 0.907 nan 8.290 nan 0.000 0.536 152 D N -0.705 119.711 120.400 0.027 0.000 2.178 152 D HA -0.039 4.601 4.640 0.000 0.000 0.201 152 D C 2.110 178.423 176.300 0.021 0.000 0.980 152 D CA 1.197 55.213 54.000 0.027 0.000 0.842 152 D CB -0.164 40.673 40.800 0.062 0.000 0.948 152 D HN 0.460 nan 8.370 nan 0.000 0.472 153 G N 0.640 109.452 108.800 0.020 0.000 2.394 153 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 153 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 153 G C 1.766 176.647 174.900 -0.030 0.000 1.176 153 G CA 0.709 45.808 45.100 -0.001 0.000 0.786 153 G HN 0.425 nan 8.290 nan 0.000 0.533 154 A N 0.732 123.534 122.820 -0.029 0.000 2.024 154 A HA 0.040 4.360 4.320 0.000 0.000 0.220 154 A C 2.211 179.742 177.584 -0.088 0.000 1.164 154 A CA 0.970 52.977 52.037 -0.050 0.000 0.643 154 A CB -0.264 18.724 19.000 -0.019 0.000 0.806 154 A HN 0.305 nan 8.150 nan 0.000 0.451 155 I N 0.955 121.471 120.570 -0.090 0.000 3.001 155 I HA -0.127 4.043 4.170 0.000 0.000 0.268 155 I C 2.363 178.313 176.117 -0.280 0.000 1.267 155 I CA 1.958 63.161 61.300 -0.162 0.000 1.472 155 I CB -1.099 36.864 38.000 -0.061 0.000 1.089 155 I HN 0.573 nan 8.210 nan 0.000 0.468 156 T N -1.637 112.839 114.554 -0.131 0.000 3.113 156 T HA 0.251 4.601 4.350 0.000 0.000 0.256 156 T C 0.963 175.675 174.700 0.020 0.000 1.131 156 T CA 0.056 62.136 62.100 -0.033 0.000 1.074 156 T CB -0.182 68.707 68.868 0.035 0.000 0.944 156 T HN 0.189 nan 8.240 nan 0.000 0.516 157 A N 1.104 123.876 122.820 -0.079 0.000 2.371 157 A HA 0.674 4.994 4.320 0.000 0.000 0.257 157 A C 1.103 178.737 177.584 0.085 0.000 1.089 157 A CA -0.250 51.787 52.037 -0.001 0.000 0.794 157 A CB -0.203 18.773 19.000 -0.040 0.000 1.029 157 A HN 0.531 nan 8.150 nan 0.000 0.488 161 F N 1.699 121.668 119.950 0.031 0.000 2.163 161 F HA -0.017 4.511 4.527 0.000 0.000 0.297 161 F C 2.321 178.147 175.800 0.044 0.000 1.094 161 F CA 1.807 59.819 58.000 0.021 0.000 1.290 161 F CB -0.023 38.969 39.000 -0.014 0.000 1.017 161 F HN 0.290 nan 8.300 nan 0.000 0.483 162 E N 0.821 121.160 120.200 0.233 0.000 2.077 162 E HA -0.110 4.240 4.350 0.000 0.000 0.193 162 E C 1.422 178.123 176.600 0.167 0.000 0.989 162 E CA 0.578 57.070 56.400 0.154 0.000 0.800 162 E CB -0.287 29.474 29.700 0.101 0.000 0.746 162 E HN 0.323 nan 8.360 nan 0.000 0.452 166 H N 1.245 120.377 119.070 0.103 0.000 2.353 166 H HA 0.069 4.625 4.556 0.000 0.000 0.300 166 H C 1.790 177.149 175.328 0.052 0.000 1.090 166 H CA 1.665 57.752 56.048 0.065 0.000 1.327 166 H CB 0.463 30.260 29.762 0.058 0.000 1.383 166 H HN 0.283 nan 8.280 nan 0.000 0.508 167 A N 0.524 123.373 122.820 0.048 0.000 1.877 167 A HA -0.119 4.201 4.320 0.000 0.000 0.216 167 A C 2.661 180.152 177.584 -0.155 0.000 1.186 167 A CA 1.493 53.474 52.037 -0.094 0.000 0.620 167 A CB -1.302 17.730 19.000 0.053 0.000 0.822 167 A HN 0.585 nan 8.150 nan 0.000 0.443 168 G N -0.523 108.257 108.800 -0.034 0.000 2.448 168 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 168 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 168 G C 1.252 176.128 174.900 -0.039 0.000 1.127 168 G CA 1.529 46.593 45.100 -0.059 0.000 0.766 168 G HN 0.614 nan 8.290 nan 0.000 0.552 169 D N 0.708 121.108 120.400 -0.000 0.000 2.149 169 D HA -0.058 4.582 4.640 0.000 0.000 0.206 169 D C 2.526 178.809 176.300 -0.027 0.000 0.967 169 D CA 0.944 54.954 54.000 0.017 0.000 0.848 169 D CB -0.275 40.583 40.800 0.096 0.000 0.998 169 D HN 0.403 nan 8.370 nan 0.000 0.474 170 I N -3.137 117.379 120.570 -0.090 0.000 3.419 170 I HA 0.223 4.394 4.170 0.000 0.000 0.286 170 I C -0.137 175.905 176.117 -0.124 0.000 1.268 170 I CA -0.053 61.179 61.300 -0.114 0.000 1.414 170 I CB 0.009 37.894 38.000 -0.192 0.000 1.074 170 I HN -0.178 nan 8.210 nan 0.000 0.457 171 R N 0.126 120.534 120.500 -0.153 0.000 3.209 171 R HA -0.101 4.239 4.340 0.000 0.000 0.252 171 R C -2.309 173.904 176.300 -0.146 0.000 0.958 171 R CA 0.157 56.161 56.100 -0.160 0.000 0.651 171 R CB -2.386 27.847 30.300 -0.111 0.000 1.142 171 R HN 0.385 nan 8.270 nan 0.000 0.441 172 P HA 0.210 nan 4.420 nan 0.000 0.276 172 P C 0.166 177.404 177.300 -0.103 0.000 1.244 172 P CA -0.395 62.633 63.100 -0.119 0.000 0.801 172 P CB 0.694 32.322 31.700 -0.119 0.000 1.006 176 V N 4.653 124.510 119.914 -0.096 0.000 2.483 176 V HA 0.760 4.880 4.120 0.000 0.000 0.295 176 V C -0.593 175.163 176.094 -0.563 0.000 1.035 176 V CA -0.283 61.851 62.300 -0.277 0.000 0.896 176 V CB 1.769 33.478 31.823 -0.190 0.000 0.986 176 V HN 0.696 nan 8.190 nan 0.000 0.447 177 I N 6.175 126.422 120.570 -0.539 0.000 2.389 177 I HA 0.364 4.534 4.170 0.000 0.000 0.288 177 I C -0.629 175.158 176.117 -0.550 0.000 0.999 177 I CA -0.727 60.233 61.300 -0.568 0.000 1.129 177 I CB 1.755 39.523 38.000 -0.388 0.000 1.288 177 I HN 0.584 nan 8.210 nan 0.000 0.444 178 L N 7.276 128.089 121.223 -0.682 0.000 2.342 178 L HA 0.268 4.608 4.340 0.000 0.000 0.285 178 L C 0.221 176.983 176.870 -0.180 0.000 1.095 178 L CA 0.163 54.739 54.840 -0.440 0.000 0.843 178 L CB 0.084 41.824 42.059 -0.532 0.000 1.201 178 L HN 0.485 nan 8.230 nan 0.000 0.445 179 N N 3.206 121.840 118.700 -0.109 0.000 2.968 179 N HA 0.041 4.781 4.740 0.000 0.000 0.271 179 N C -0.757 174.768 175.510 0.024 0.000 1.174 179 N CA -0.289 52.746 53.050 -0.026 0.000 1.096 179 N CB -0.139 38.353 38.487 0.009 0.000 1.403 179 N HN 0.545 nan 8.380 nan 0.000 0.522 180 D N 1.455 121.902 120.400 0.079 0.000 2.390 180 D HA 0.124 4.765 4.640 0.000 0.000 0.249 180 D C -0.388 175.962 176.300 0.084 0.000 1.144 180 D CA 0.375 54.452 54.000 0.129 0.000 0.880 180 D CB 0.409 41.406 40.800 0.328 0.000 1.182 180 D HN 0.508 nan 8.370 nan 0.000 0.451 242 L N 1.729 122.602 121.223 -0.584 0.000 1.976 242 L HA 0.216 4.556 4.340 0.000 0.000 0.209 242 L C 2.115 178.609 176.870 -0.626 0.000 1.071 242 L CA 2.295 56.737 54.840 -0.664 0.000 0.746 242 L CB -1.026 40.464 42.059 -0.950 0.000 0.890 242 L HN 0.789 nan 8.230 nan 0.000 0.432 243 F N 0.194 119.903 119.950 -0.401 0.000 2.192 243 F HA -0.205 4.322 4.527 0.000 0.000 0.301 243 F C 2.566 178.244 175.800 -0.203 0.000 1.079 243 F CA 1.547 59.238 58.000 -0.515 0.000 1.303 243 F CB -0.971 37.307 39.000 -1.203 0.000 1.024 243 F HN 0.289 nan 8.300 nan 0.000 0.494 244 E N 0.223 120.396 120.200 -0.045 0.000 2.112 244 E HA -0.136 4.214 4.350 0.000 0.000 0.190 244 E C 2.064 178.688 176.600 0.039 0.000 0.979 244 E CA 0.761 57.200 56.400 0.065 0.000 0.814 244 E CB 0.029 29.741 29.700 0.019 0.000 0.762 244 E HN 0.175 nan 8.360 nan 0.000 0.460 245 E N 0.254 120.425 120.200 -0.048 0.000 2.204 245 E HA -0.124 4.226 4.350 0.000 0.000 0.194 245 E C 1.888 178.493 176.600 0.010 0.000 0.989 245 E CA 0.623 56.999 56.400 -0.039 0.000 0.824 245 E CB 0.043 29.684 29.700 -0.097 0.000 0.756 245 E HN 0.401 nan 8.360 nan 0.000 0.477 246 L N -0.900 120.351 121.223 0.047 0.000 2.554 246 L HA 0.089 4.429 4.340 0.000 0.000 0.226 246 L C 1.482 178.495 176.870 0.239 0.000 1.137 246 L CA 0.645 55.568 54.840 0.139 0.000 0.863 246 L CB 0.072 42.225 42.059 0.157 0.000 0.985 246 L HN 0.250 nan 8.230 nan 0.000 0.451 247 G N -1.292 107.643 108.800 0.225 0.000 2.260 247 G HA2 -0.209 3.751 3.960 0.000 0.000 0.179 247 G HA3 -0.209 3.751 3.960 0.000 0.000 0.179 247 G C 0.039 175.007 174.900 0.114 0.000 1.002 247 G CA -0.720 44.462 45.100 0.136 0.000 0.677 247 G HN 0.054 nan 8.290 nan 0.000 0.486 248 F N 1.191 121.190 119.950 0.082 0.000 2.370 248 F HA 0.620 5.147 4.527 0.000 0.000 0.324 248 F C 0.637 176.525 175.800 0.148 0.000 1.116 248 F CA -1.247 56.832 58.000 0.131 0.000 1.123 248 F CB 0.965 40.087 39.000 0.203 0.000 1.238 248 F HN 0.057 nan 8.300 nan 0.000 0.536 249 N N 1.275 120.171 118.700 0.327 0.000 2.408 249 N HA 0.088 4.828 4.740 0.000 0.000 0.257 249 N C -1.472 174.256 175.510 0.364 0.000 1.064 249 N CA -0.226 52.978 53.050 0.257 0.000 0.952 249 N CB 0.159 38.739 38.487 0.157 0.000 1.093 249 N HN 0.470 nan 8.380 nan 0.000 0.490 250 Y N 5.286 125.710 120.300 0.207 0.000 2.313 250 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 250 Y C -0.758 175.255 175.900 0.188 0.000 1.071 250 Y CA -0.677 57.562 58.100 0.231 0.000 1.169 250 Y CB 0.593 39.164 38.460 0.185 0.000 1.192 250 Y HN 0.384 nan 8.280 nan 0.000 0.487 251 I N 5.793 126.116 120.570 -0.412 0.000 2.499 251 I HA 0.649 4.819 4.170 0.000 0.000 0.288 251 I C 0.235 176.010 176.117 -0.570 0.000 1.048 251 I CA -0.222 60.871 61.300 -0.345 0.000 1.062 251 I CB 1.087 39.008 38.000 -0.132 0.000 1.238 251 I HN 0.857 nan 8.210 nan 0.000 0.426 252 G N 7.934 116.514 108.800 -0.367 0.000 2.316 252 G HA2 0.047 4.007 3.960 0.000 0.000 0.349 252 G HA3 0.047 4.007 3.960 0.000 0.000 0.349 252 G C -3.183 171.685 174.900 -0.053 0.000 1.274 252 G CA -0.868 44.091 45.100 -0.234 0.000 1.018 252 G HN 0.441 nan 8.290 nan 0.000 0.486 253 P HA 0.591 nan 4.420 nan 0.000 0.272 253 P C -0.587 176.620 177.300 -0.155 0.000 1.230 253 P CA -0.203 62.740 63.100 -0.261 0.000 0.788 253 P CB 1.533 32.940 31.700 -0.489 0.000 0.949 254 V N 0.808 120.635 119.914 -0.145 0.000 2.914 254 V HA 0.150 4.270 4.120 0.000 0.000 0.314 254 V C -0.123 175.917 176.094 -0.089 0.000 1.084 254 V CA -0.640 61.603 62.300 -0.095 0.000 0.963 254 V CB 1.875 33.650 31.823 -0.081 0.000 1.025 254 V HN 0.589 nan 8.190 nan 0.000 0.432 255 D N 2.556 122.920 120.400 -0.060 0.000 2.389 255 D HA 0.139 4.779 4.640 0.000 0.000 0.263 255 D C 1.179 177.433 176.300 -0.077 0.000 1.255 255 D CA 0.702 54.672 54.000 -0.051 0.000 0.914 255 D CB 1.255 42.050 40.800 -0.008 0.000 1.116 255 D HN 0.702 nan 8.370 nan 0.000 0.502 256 G N 2.692 111.393 108.800 -0.164 0.000 3.026 256 G HA2 -0.105 3.855 3.960 0.000 0.000 0.208 256 G HA3 -0.105 3.855 3.960 0.000 0.000 0.208 256 G C 0.731 175.477 174.900 -0.258 0.000 1.169 256 G CA 0.071 45.039 45.100 -0.220 0.000 0.788 256 G HN 0.689 nan 8.290 nan 0.000 0.533 257 H N -1.323 117.750 119.070 0.005 0.000 2.784 257 H HA 0.145 4.702 4.556 0.000 0.000 0.273 257 H C -0.267 175.062 175.328 0.002 0.000 1.112 257 H CA -0.446 55.606 56.048 0.007 0.000 1.162 257 H CB 1.020 30.785 29.762 0.005 0.000 1.586 257 H HN 0.218 nan 8.280 nan 0.000 0.548 258 D N 1.332 121.785 120.400 0.088 0.000 2.499 258 D HA -0.003 4.637 4.640 0.000 0.000 0.225 258 D C 1.334 177.651 176.300 0.029 0.000 1.124 258 D CA -0.198 53.831 54.000 0.049 0.000 0.938 258 D CB 0.691 41.508 40.800 0.028 0.000 1.014 258 D HN 0.056 nan 8.370 nan 0.000 0.517 259 V N 4.579 124.511 119.914 0.031 0.000 2.278 259 V HA -0.276 3.844 4.120 0.000 0.000 0.251 259 V C 2.085 178.171 176.094 -0.012 0.000 1.062 259 V CA 1.907 64.214 62.300 0.012 0.000 1.038 259 V CB -0.372 31.448 31.823 -0.004 0.000 0.646 259 V HN 0.656 nan 8.190 nan 0.000 0.447 260 L N -0.015 121.194 121.223 -0.023 0.000 2.093 260 L HA -0.029 4.311 4.340 0.000 0.000 0.208 260 L C 2.608 179.474 176.870 -0.006 0.000 1.085 260 L CA 1.555 56.378 54.840 -0.029 0.000 0.755 260 L CB -1.079 40.963 42.059 -0.028 0.000 0.904 260 L HN 0.512 nan 8.230 nan 0.000 0.435 261 G N -0.235 108.565 108.800 0.000 0.000 2.421 261 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 261 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 261 G C 1.623 176.526 174.900 0.005 0.000 1.143 261 G CA 0.230 45.331 45.100 0.003 0.000 0.784 261 G HN 0.208 nan 8.290 nan 0.000 0.541 262 L N 0.021 121.249 121.223 0.009 0.000 2.109 262 L HA 0.074 4.414 4.340 0.000 0.000 0.207 262 L C 2.765 179.657 176.870 0.036 0.000 1.086 262 L CA 0.479 55.327 54.840 0.014 0.000 0.760 262 L CB -0.261 41.809 42.059 0.018 0.000 0.910 262 L HN 0.190 nan 8.230 nan 0.000 0.437 263 I N -0.572 120.025 120.570 0.045 0.000 2.252 263 I HA -0.255 3.916 4.170 0.000 0.000 0.245 263 I C 2.454 178.610 176.117 0.065 0.000 1.102 263 I CA 1.406 62.755 61.300 0.082 0.000 1.385 263 I CB -0.458 37.593 38.000 0.086 0.000 1.064 263 I HN 0.217 nan 8.210 nan 0.000 0.414 264 T N -0.154 114.424 114.554 0.040 0.000 2.788 264 T HA -0.161 4.189 4.350 0.000 0.000 0.268 264 T C 1.885 176.596 174.700 0.019 0.000 1.044 264 T CA 1.962 64.080 62.100 0.029 0.000 1.139 264 T CB -0.283 68.596 68.868 0.018 0.000 0.867 264 T HN 0.361 nan 8.240 nan 0.000 0.454 265 T N 1.843 116.407 114.554 0.016 0.000 2.851 265 T HA 0.082 4.432 4.350 0.000 0.000 0.262 265 T C 1.782 176.491 174.700 0.014 0.000 1.043 265 T CA 0.486 62.590 62.100 0.006 0.000 1.140 265 T CB -0.245 68.619 68.868 -0.008 0.000 0.872 265 T HN 0.080 nan 8.240 nan 0.000 0.446 266 L N 1.406 122.650 121.223 0.035 0.000 2.191 266 L HA 0.043 4.383 4.340 0.000 0.000 0.212 266 L C 2.294 179.173 176.870 0.014 0.000 1.103 266 L CA 1.432 56.311 54.840 0.065 0.000 0.769 266 L CB -0.835 41.305 42.059 0.135 0.000 0.908 266 L HN 0.124 nan 8.230 nan 0.000 0.438 267 K N 0.151 120.552 120.400 0.002 0.000 2.009 267 K HA -0.105 4.215 4.320 0.000 0.000 0.210 267 K C 1.002 177.577 176.600 -0.042 0.000 1.049 267 K CA 0.931 57.198 56.287 -0.034 0.000 0.929 267 K CB -0.193 32.305 32.500 -0.003 0.000 0.714 267 K HN 0.295 nan 8.250 nan 0.000 0.440 271 D N 1.317 121.681 120.400 -0.060 0.000 2.348 271 D HA 0.138 4.778 4.640 0.000 0.000 0.211 271 D C 0.553 176.841 176.300 -0.021 0.000 0.998 271 D CA 0.342 54.316 54.000 -0.043 0.000 0.873 271 D CB 0.372 41.144 40.800 -0.046 0.000 0.925 271 D HN 0.242 nan 8.370 nan 0.000 0.524 272 L N 0.837 122.055 121.223 -0.010 0.000 2.464 272 L HA 0.137 4.477 4.340 0.000 0.000 0.264 272 L C 0.985 177.853 176.870 -0.003 0.000 1.199 272 L CA 0.185 55.025 54.840 -0.001 0.000 0.818 272 L CB 0.638 42.703 42.059 0.011 0.000 1.102 272 L HN -0.330 nan 8.230 nan 0.000 0.473 273 K N 0.265 120.661 120.400 -0.007 0.000 2.123 273 K HA 0.629 4.949 4.320 0.000 0.000 0.248 273 K C 0.063 176.646 176.600 -0.029 0.000 0.969 273 K CA -0.062 56.215 56.287 -0.017 0.000 0.882 273 K CB 1.696 34.185 32.500 -0.018 0.000 1.080 273 K HN 0.801 nan 8.250 nan 0.000 0.441 274 G N 1.656 110.425 108.800 -0.051 0.000 0.000 274 G HA2 -0.176 3.784 3.960 0.000 0.000 0.000 274 G HA3 -0.176 3.784 3.960 0.000 0.000 0.000 274 G C -2.855 171.972 174.900 -0.120 0.000 0.000 274 G CA -1.222 43.823 45.100 -0.091 0.000 0.000 274 G HN 0.361 nan 8.290 nan 0.000 0.000 275 P HA 0.251 nan 4.420 nan 0.000 0.264 275 P C -0.347 176.881 177.300 -0.120 0.000 1.229 275 P CA 0.345 63.186 63.100 -0.433 0.000 0.780 275 P CB 0.787 31.774 31.700 -1.188 0.000 0.808 276 Q N 2.586 122.467 119.800 0.135 0.000 2.274 276 Q HA 0.518 4.858 4.340 0.000 0.000 0.260 276 Q C -1.093 175.179 176.000 0.452 0.000 0.974 276 Q CA -0.462 55.495 55.803 0.257 0.000 0.876 276 Q CB 2.081 30.892 28.738 0.120 0.000 1.297 276 Q HN 0.385 nan 8.270 nan 0.000 0.446 277 F N 2.299 122.387 119.950 0.229 0.000 2.536 277 F HA 0.432 4.960 4.527 0.000 0.000 0.322 277 F C -1.398 174.356 175.800 -0.077 0.000 1.144 277 F CA -0.705 57.342 58.000 0.079 0.000 0.924 277 F CB 1.026 40.082 39.000 0.094 0.000 1.181 277 F HN 0.331 nan 8.300 nan 0.000 0.438 278 L N 6.975 127.943 121.223 -0.424 0.000 2.305 278 L HA 0.384 4.724 4.340 0.000 0.000 0.284 278 L C -1.122 175.518 176.870 -0.384 0.000 1.013 278 L CA -0.561 54.094 54.840 -0.308 0.000 0.819 278 L CB 1.287 43.209 42.059 -0.228 0.000 1.227 278 L HN 0.747 nan 8.230 nan 0.000 0.417 279 H N 5.545 124.421 119.070 -0.323 0.000 2.690 279 H HA 0.356 4.912 4.556 0.000 0.000 0.289 279 H C -0.424 174.815 175.328 -0.148 0.000 1.089 279 H CA -0.903 55.039 56.048 -0.177 0.000 1.299 279 H CB 0.823 30.601 29.762 0.026 0.000 1.405 279 H HN 0.436 nan 8.280 nan 0.000 0.463 319 P HA 0.434 nan 4.420 nan 0.000 0.277 319 P C -0.630 176.584 177.300 -0.143 0.000 1.240 319 P CA -0.349 62.694 63.100 -0.093 0.000 0.798 319 P CB 1.469 33.109 31.700 -0.101 0.000 0.979 320 S N 1.018 116.664 115.700 -0.091 0.000 2.646 320 S HA 0.199 4.669 4.470 0.000 0.000 0.276 320 S C 0.988 175.513 174.600 -0.125 0.000 1.222 320 S CA -0.416 57.742 58.200 -0.070 0.000 1.014 320 S CB 0.317 63.540 63.200 0.038 0.000 0.991 320 S HN 0.369 nan 8.310 nan 0.000 0.533 321 Y N 1.420 121.709 120.300 -0.018 0.000 2.274 321 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 321 Y C 2.964 178.787 175.900 -0.128 0.000 1.145 321 Y CA 1.795 59.817 58.100 -0.130 0.000 1.203 321 Y CB -0.652 37.739 38.460 -0.115 0.000 0.984 321 Y HN 0.683 nan 8.280 nan 0.000 0.533 322 S N -0.243 115.572 115.700 0.191 0.000 2.368 322 S HA -0.216 4.254 4.470 0.000 0.000 0.225 322 S C 1.975 176.703 174.600 0.215 0.000 1.030 322 S CA 1.584 59.946 58.200 0.271 0.000 0.999 322 S CB -0.249 63.113 63.200 0.270 0.000 0.844 322 S HN 0.299 nan 8.310 nan 0.000 0.459 323 K N 1.872 122.338 120.400 0.110 0.000 2.057 323 K HA 0.038 4.359 4.320 0.000 0.000 0.206 323 K C 1.793 178.421 176.600 0.047 0.000 1.050 323 K CA 1.112 57.440 56.287 0.068 0.000 0.935 323 K CB -0.595 31.920 32.500 0.025 0.000 0.715 323 K HN 0.162 nan 8.250 nan 0.000 0.439 324 I N 0.900 121.471 120.570 0.001 0.000 2.208 324 I HA -0.247 3.923 4.170 0.000 0.000 0.245 324 I C 2.228 178.396 176.117 0.086 0.000 1.097 324 I CA 1.316 62.609 61.300 -0.010 0.000 1.363 324 I CB -1.046 36.886 38.000 -0.114 0.000 1.051 324 I HN 0.183 nan 8.210 nan 0.000 0.413 325 F N 2.074 121.985 119.950 -0.064 0.000 2.075 325 F HA -0.082 4.445 4.527 0.000 0.000 0.297 325 F C 2.472 178.363 175.800 0.151 0.000 1.113 325 F CA 1.725 59.738 58.000 0.022 0.000 1.218 325 F CB -1.044 37.943 39.000 -0.022 0.000 0.984 325 F HN 0.049 nan 8.300 nan 0.000 0.472 326 G N -0.186 108.518 108.800 -0.160 0.000 2.450 326 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 326 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 326 G C 1.360 176.181 174.900 -0.131 0.000 1.130 326 G CA 1.095 46.044 45.100 -0.251 0.000 0.760 326 G HN 0.371 nan 8.290 nan 0.000 0.557 327 D N -0.439 119.949 120.400 -0.020 0.000 2.117 327 D HA -0.092 4.548 4.640 0.000 0.000 0.198 327 D C 1.864 178.167 176.300 0.006 0.000 0.982 327 D CA 0.599 54.609 54.000 0.017 0.000 0.828 327 D CB -0.366 40.458 40.800 0.040 0.000 0.967 327 D HN 0.549 nan 8.370 nan 0.000 0.464 328 W N 1.609 122.813 121.300 -0.160 0.000 2.402 328 W HA -0.062 4.598 4.660 0.000 0.000 0.286 328 W C 1.872 178.234 176.519 -0.263 0.000 1.221 328 W CA 0.898 58.149 57.345 -0.157 0.000 1.257 328 W CB -0.307 29.093 29.460 -0.100 0.000 1.120 328 W HN -0.103 nan 8.180 nan 0.000 0.551 329 L N -0.305 120.632 121.223 -0.477 0.000 2.017 329 L HA -0.296 4.044 4.340 0.000 0.000 0.208 329 L C 2.553 179.093 176.870 -0.550 0.000 1.073 329 L CA 1.727 56.061 54.840 -0.844 0.000 0.745 329 L CB -1.294 40.070 42.059 -1.159 0.000 0.894 329 L HN 0.015 nan 8.230 nan 0.000 0.432 330 C N -0.204 119.002 119.300 -0.156 0.000 2.413 330 C HA -0.161 4.299 4.460 0.000 0.000 0.276 330 C C 2.633 177.552 174.990 -0.118 0.000 1.248 330 C CA 0.637 59.701 59.018 0.076 0.000 1.742 330 C CB -0.810 27.061 27.740 0.217 0.000 2.017 330 C HN 0.507 nan 8.230 nan 0.000 0.481 331 E N 0.319 120.398 120.200 -0.201 0.000 2.031 331 E HA -0.182 4.168 4.350 0.000 0.000 0.193 331 E C 2.187 178.598 176.600 -0.315 0.000 0.994 331 E CA 1.892 58.172 56.400 -0.199 0.000 0.800 331 E CB -0.244 29.349 29.700 -0.179 0.000 0.752 331 E HN 0.630 nan 8.360 nan 0.000 0.447 332 T N 0.831 115.017 114.554 -0.613 0.000 2.737 332 T HA -0.127 4.223 4.350 0.000 0.000 0.265 332 T C 1.976 176.382 174.700 -0.491 0.000 1.038 332 T CA 1.186 62.886 62.100 -0.667 0.000 1.144 332 T CB -0.254 67.828 68.868 -1.310 0.000 0.866 332 T HN 0.227 nan 8.240 nan 0.000 0.434 333 A N 1.177 123.648 122.820 -0.582 0.000 2.131 333 A HA 0.222 4.542 4.320 0.000 0.000 0.220 333 A C 2.391 179.718 177.584 -0.428 0.000 1.158 333 A CA 1.507 53.191 52.037 -0.588 0.000 0.665 333 A CB -0.724 17.643 19.000 -1.054 0.000 0.795 333 A HN 0.514 nan 8.150 nan 0.000 0.460 334 A N -0.752 121.907 122.820 -0.267 0.000 2.178 334 A HA 0.116 4.436 4.320 0.000 0.000 0.211 334 A C 1.878 179.463 177.584 0.002 0.000 1.157 334 A CA 1.007 53.044 52.037 -0.000 0.000 0.780 334 A CB -0.102 18.947 19.000 0.082 0.000 0.828 334 A HN 0.518 nan 8.150 nan 0.000 0.476 335 K N -0.206 120.169 120.400 -0.042 0.000 2.334 335 K HA 0.111 4.431 4.320 0.000 0.000 0.195 335 K C -0.265 176.361 176.600 0.044 0.000 1.045 335 K CA 0.889 57.185 56.287 0.015 0.000 1.004 335 K CB 0.258 32.778 32.500 0.033 0.000 0.837 335 K HN 0.748 nan 8.250 nan 0.000 0.510 336 D N -2.119 118.299 120.400 0.031 0.000 2.752 336 D HA 0.139 4.779 4.640 0.000 0.000 0.313 336 D C -0.216 176.122 176.300 0.064 0.000 1.225 336 D CA -0.806 53.232 54.000 0.064 0.000 0.976 336 D CB 0.230 41.095 40.800 0.108 0.000 1.443 336 D HN -0.316 nan 8.370 nan 0.000 0.515 337 N N -1.024 117.728 118.700 0.086 0.000 2.184 337 N HA 0.129 4.869 4.740 0.000 0.000 0.206 337 N C 0.409 176.042 175.510 0.204 0.000 1.151 337 N CA 0.026 53.154 53.050 0.131 0.000 0.878 337 N CB 0.833 39.396 38.487 0.126 0.000 1.014 337 N HN 0.360 nan 8.380 nan 0.000 0.512 338 K N 0.358 120.852 120.400 0.158 0.000 2.284 338 K HA 0.152 4.472 4.320 0.000 0.000 0.198 338 K C 1.165 177.959 176.600 0.324 0.000 1.048 338 K CA -0.063 56.344 56.287 0.201 0.000 0.987 338 K CB 0.857 33.365 32.500 0.014 0.000 0.800 338 K HN 0.065 nan 8.250 nan 0.000 0.486 342 I N 1.155 121.881 120.570 0.260 0.000 2.608 342 I HA 0.761 4.931 4.170 0.000 0.000 0.295 342 I C 0.020 176.246 176.117 0.182 0.000 1.049 342 I CA -0.647 60.781 61.300 0.214 0.000 1.063 342 I CB 2.545 40.658 38.000 0.189 0.000 1.248 342 I HN 0.659 nan 8.210 nan 0.000 0.424 343 T N 5.413 120.037 114.554 0.117 0.000 2.933 343 T HA 0.520 4.871 4.350 0.000 0.000 0.305 343 T C -2.858 171.887 174.700 0.075 0.000 1.092 343 T CA -1.790 60.392 62.100 0.137 0.000 1.008 343 T CB 2.172 71.171 68.868 0.217 0.000 1.102 343 T HN 0.205 nan 8.240 nan 0.000 0.469 344 P HA 0.533 nan 4.420 nan 0.000 0.234 344 P C -0.068 177.213 177.300 -0.031 0.000 1.799 344 P CA 0.125 63.232 63.100 0.012 0.000 1.118 344 P CB -0.009 31.691 31.700 -0.001 0.000 1.827 348 E N 0.754 121.060 120.200 0.176 0.000 2.051 348 E HA 0.000 4.350 4.350 0.000 0.000 0.192 348 E C 1.638 178.363 176.600 0.208 0.000 0.991 348 E CA 1.671 58.167 56.400 0.161 0.000 0.799 348 E CB -0.429 29.344 29.700 0.123 0.000 0.748 348 E HN 0.561 nan 8.360 nan 0.000 0.449 349 G N -0.021 108.924 108.800 0.242 0.000 2.462 349 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 349 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 349 G C 1.476 176.630 174.900 0.423 0.000 1.121 349 G CA 1.124 46.438 45.100 0.357 0.000 0.758 349 G HN 0.248 nan 8.290 nan 0.000 0.559 350 S N 0.014 115.957 115.700 0.406 0.000 2.577 350 S HA 0.454 4.925 4.470 0.000 0.000 0.219 350 S C 1.246 176.107 174.600 0.435 0.000 0.962 350 S CA 0.325 58.804 58.200 0.465 0.000 0.921 350 S CB 0.100 63.596 63.200 0.494 0.000 0.789 350 S HN 1.108 nan 8.310 nan 0.000 0.497 354 E N 0.867 121.076 120.200 0.015 0.000 2.208 354 E HA -0.191 4.159 4.350 0.000 0.000 0.193 354 E C 2.061 178.661 176.600 0.001 0.000 0.988 354 E CA 1.676 58.072 56.400 -0.007 0.000 0.828 354 E CB -0.231 29.478 29.700 0.015 0.000 0.763 354 E HN 0.565 nan 8.360 nan 0.000 0.478 355 F N 3.125 123.047 119.950 -0.046 0.000 2.102 355 F HA -0.207 4.320 4.527 0.000 0.000 0.298 355 F C 2.469 178.241 175.800 -0.045 0.000 1.105 355 F CA 2.056 60.068 58.000 0.021 0.000 1.239 355 F CB -0.503 38.486 39.000 -0.017 0.000 0.991 355 F HN 0.148 nan 8.300 nan 0.000 0.474 356 S N 0.162 115.676 115.700 -0.311 0.000 2.419 356 S HA -0.193 4.277 4.470 0.000 0.000 0.233 356 S C 2.052 176.407 174.600 -0.409 0.000 1.016 356 S CA 1.145 58.966 58.200 -0.631 0.000 0.974 356 S CB -0.636 61.938 63.200 -1.042 0.000 0.786 356 S HN 0.529 nan 8.310 nan 0.000 0.492 357 R N 1.186 121.506 120.500 -0.299 0.000 2.080 357 R HA 0.206 4.546 4.340 0.000 0.000 0.222 357 R C 2.494 178.607 176.300 -0.312 0.000 1.107 357 R CA 1.075 57.030 56.100 -0.243 0.000 0.980 357 R CB -0.138 30.060 30.300 -0.170 0.000 0.879 357 R HN 0.426 nan 8.270 nan 0.000 0.439 358 K N -0.117 120.050 120.400 -0.389 0.000 2.103 358 K HA -0.025 4.295 4.320 0.000 0.000 0.204 358 K C 0.083 176.079 176.600 -1.007 0.000 1.052 358 K CA 0.977 56.869 56.287 -0.658 0.000 0.945 358 K CB 0.223 32.319 32.500 -0.673 0.000 0.722 358 K HN 0.065 nan 8.250 nan 0.000 0.443 359 F N 0.324 119.959 119.950 -0.525 0.000 2.523 359 F HA 0.278 4.805 4.527 0.000 0.000 0.322 359 F C -2.160 173.366 175.800 -0.457 0.000 1.361 359 F CA -2.295 55.399 58.000 -0.511 0.000 1.151 359 F CB 1.372 39.959 39.000 -0.690 0.000 1.391 359 F HN -0.137 nan 8.300 nan 0.000 0.566 360 P HA -0.162 nan 4.420 nan 0.000 0.220 360 P C 1.073 178.297 177.300 -0.128 0.000 1.148 360 P CA 1.358 64.370 63.100 -0.146 0.000 0.803 360 P CB 0.169 31.789 31.700 -0.134 0.000 0.782 361 D N -1.614 118.729 120.400 -0.096 0.000 2.340 361 D HA -0.025 4.615 4.640 0.000 0.000 0.220 361 D C 1.091 177.347 176.300 -0.073 0.000 1.039 361 D CA 0.302 54.248 54.000 -0.091 0.000 0.866 361 D CB -0.119 40.673 40.800 -0.013 0.000 0.913 361 D HN 0.162 nan 8.370 nan 0.000 0.523 362 R N -0.464 120.019 120.500 -0.029 0.000 2.535 362 R HA 0.111 4.451 4.340 0.000 0.000 0.323 362 R C -0.667 175.798 176.300 0.275 0.000 0.979 362 R CA -0.435 55.759 56.100 0.156 0.000 1.120 362 R CB 0.288 30.731 30.300 0.239 0.000 1.306 362 R HN 0.211 nan 8.270 nan 0.000 0.540 363 Y N 0.375 120.565 120.300 -0.183 0.000 2.409 363 Y HA 0.528 5.078 4.550 0.000 0.000 0.343 363 Y C -1.454 174.232 175.900 -0.357 0.000 0.973 363 Y CA -1.486 56.621 58.100 0.012 0.000 1.064 363 Y CB 1.134 39.644 38.460 0.083 0.000 1.207 363 Y HN -0.164 nan 8.280 nan 0.000 0.452 364 F N 4.732 124.422 119.950 -0.433 0.000 2.562 364 F HA 0.268 4.795 4.527 0.000 0.000 0.319 364 F C -0.825 174.658 175.800 -0.528 0.000 1.154 364 F CA -1.111 56.676 58.000 -0.356 0.000 0.931 364 F CB 1.526 40.540 39.000 0.024 0.000 1.198 364 F HN 0.422 nan 8.300 nan 0.000 0.444 365 D N 2.983 123.199 120.400 -0.306 0.000 2.427 365 D HA 0.243 4.883 4.640 0.000 0.000 0.226 365 D C 0.529 176.814 176.300 -0.025 0.000 1.076 365 D CA -0.175 53.735 54.000 -0.150 0.000 0.849 365 D CB 1.843 42.625 40.800 -0.029 0.000 1.052 365 D HN 0.411 nan 8.370 nan 0.000 0.515 366 V N 2.057 121.970 119.914 -0.001 0.000 3.563 366 V HA 0.548 4.668 4.120 0.000 0.000 0.299 366 V C 1.043 177.153 176.094 0.026 0.000 1.290 366 V CA 0.419 62.730 62.300 0.019 0.000 1.201 366 V CB -1.501 30.370 31.823 0.080 0.000 1.045 366 V HN 0.802 nan 8.190 nan 0.000 0.425 367 A N 0.951 123.781 122.820 0.017 0.000 6.086 367 A HA -0.214 4.106 4.320 0.000 0.000 0.252 367 A C 0.143 177.719 177.584 -0.012 0.000 2.197 367 A CA 0.834 52.876 52.037 0.009 0.000 0.706 367 A CB -1.755 17.255 19.000 0.017 0.000 1.023 367 A HN 0.798 nan 8.150 nan 0.000 0.358 368 I N 0.696 121.246 120.570 -0.034 0.000 2.280 368 I HA 0.393 4.563 4.170 0.000 0.000 0.287 368 I C 0.806 176.901 176.117 -0.037 0.000 1.121 368 I CA 1.161 62.412 61.300 -0.082 0.000 1.798 368 I CB -0.642 37.286 38.000 -0.119 0.000 1.489 368 I HN 1.068 nan 8.210 nan 0.000 0.805 369 A N 2.907 125.729 122.820 0.004 0.000 3.082 369 A HA 0.428 4.748 4.320 0.000 0.000 0.328 369 A C 0.754 178.384 177.584 0.077 0.000 1.089 369 A CA -0.509 51.563 52.037 0.058 0.000 0.802 369 A CB 0.264 19.326 19.000 0.103 0.000 1.138 369 A HN 0.420 nan 8.150 nan 0.000 0.474 370 E N 0.422 120.650 120.200 0.047 0.000 2.085 370 E HA -0.251 4.099 4.350 0.000 0.000 0.194 370 E C 1.869 178.537 176.600 0.114 0.000 0.994 370 E CA 2.162 58.611 56.400 0.081 0.000 0.801 370 E CB -0.136 29.610 29.700 0.077 0.000 0.743 370 E HN 0.834 nan 8.360 nan 0.000 0.453 371 Q N -0.404 119.462 119.800 0.110 0.000 2.002 371 Q HA -0.236 4.105 4.340 0.000 0.000 0.204 371 Q C 2.311 178.398 176.000 0.144 0.000 0.988 371 Q CA 1.722 57.597 55.803 0.120 0.000 0.843 371 Q CB -0.467 28.335 28.738 0.106 0.000 0.908 371 Q HN 0.518 nan 8.270 nan 0.000 0.420 372 H N 0.263 119.370 119.070 0.062 0.000 2.387 372 H HA -0.110 4.446 4.556 0.000 0.000 0.299 372 H C 1.966 177.360 175.328 0.111 0.000 1.090 372 H CA 1.221 57.306 56.048 0.061 0.000 1.332 372 H CB 0.132 29.895 29.762 0.003 0.000 1.386 372 H HN 0.299 nan 8.280 nan 0.000 0.516 373 A N 0.927 123.758 122.820 0.018 0.000 1.869 373 A HA -0.215 4.105 4.320 0.000 0.000 0.218 373 A C 2.744 180.352 177.584 0.039 0.000 1.203 373 A CA 2.446 54.497 52.037 0.023 0.000 0.638 373 A CB -1.399 17.657 19.000 0.093 0.000 0.831 373 A HN 0.404 nan 8.150 nan 0.000 0.450 374 V N -0.672 119.294 119.914 0.087 0.000 2.358 374 V HA -0.152 3.968 4.120 0.000 0.000 0.246 374 V C 2.333 178.459 176.094 0.054 0.000 1.047 374 V CA 3.067 65.436 62.300 0.114 0.000 1.035 374 V CB -0.934 31.045 31.823 0.261 0.000 0.658 374 V HN 0.595 nan 8.190 nan 0.000 0.452 375 T N 0.462 115.045 114.554 0.049 0.000 2.995 375 T HA -0.071 4.279 4.350 0.000 0.000 0.269 375 T C 1.477 176.172 174.700 -0.010 0.000 1.091 375 T CA 1.640 63.764 62.100 0.041 0.000 1.128 375 T CB -0.351 68.568 68.868 0.085 0.000 0.891 375 T HN 0.647 nan 8.240 nan 0.000 0.492 376 F N 2.491 122.260 119.950 -0.302 0.000 2.163 376 F HA 0.186 4.713 4.527 0.000 0.000 0.297 376 F C 2.355 178.003 175.800 -0.253 0.000 1.094 376 F CA 0.572 58.337 58.000 -0.390 0.000 1.290 376 F CB -0.791 37.778 39.000 -0.718 0.000 1.017 376 F HN 0.135 nan 8.300 nan 0.000 0.483 377 A N 0.733 123.361 122.820 -0.320 0.000 1.902 377 A HA -0.038 4.282 4.320 0.000 0.000 0.217 377 A C 2.475 179.890 177.584 -0.281 0.000 1.181 377 A CA 1.840 53.651 52.037 -0.377 0.000 0.623 377 A CB -1.586 17.277 19.000 -0.228 0.000 0.818 377 A HN 0.515 nan 8.150 nan 0.000 0.443 378 A N -0.382 122.341 122.820 -0.160 0.000 1.883 378 A HA 0.053 4.373 4.320 0.000 0.000 0.217 378 A C 2.450 179.961 177.584 -0.121 0.000 1.186 378 A CA 2.083 54.062 52.037 -0.096 0.000 0.624 378 A CB -1.492 17.492 19.000 -0.027 0.000 0.822 378 A HN 0.795 nan 8.150 nan 0.000 0.444 379 G N -0.692 108.019 108.800 -0.148 0.000 2.422 379 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 379 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 379 G C 1.385 176.173 174.900 -0.188 0.000 1.146 379 G CA 1.150 46.170 45.100 -0.132 0.000 0.769 379 G HN 0.354 nan 8.290 nan 0.000 0.547 380 L N 1.159 122.175 121.223 -0.346 0.000 2.093 380 L HA 0.140 4.480 4.340 0.000 0.000 0.208 380 L C 3.172 179.986 176.870 -0.093 0.000 1.085 380 L CA 1.612 56.264 54.840 -0.314 0.000 0.755 380 L CB -0.861 40.879 42.059 -0.531 0.000 0.904 380 L HN 0.280 nan 8.230 nan 0.000 0.435 381 A N -0.653 122.101 122.820 -0.109 0.000 1.873 381 A HA -0.162 4.158 4.320 0.000 0.000 0.215 381 A C 2.297 179.856 177.584 -0.041 0.000 1.186 381 A CA 1.646 53.647 52.037 -0.060 0.000 0.616 381 A CB -0.688 18.268 19.000 -0.073 0.000 0.823 381 A HN 0.373 nan 8.150 nan 0.000 0.442 382 I N -0.040 120.502 120.570 -0.047 0.000 2.264 382 I HA -0.225 3.945 4.170 0.000 0.000 0.248 382 I C 2.422 178.533 176.117 -0.010 0.000 1.111 382 I CA 1.175 62.456 61.300 -0.032 0.000 1.382 382 I CB -0.421 37.561 38.000 -0.031 0.000 1.060 382 I HN 0.410 nan 8.210 nan 0.000 0.418 383 G N -0.345 108.464 108.800 0.016 0.000 2.776 383 G HA2 0.150 4.110 3.960 0.000 0.000 0.209 383 G HA3 0.150 4.110 3.960 0.000 0.000 0.209 383 G C 1.306 176.268 174.900 0.102 0.000 1.145 383 G CA 0.582 45.729 45.100 0.079 0.000 0.791 383 G HN 0.610 nan 8.290 nan 0.000 0.530 384 G N -1.919 106.889 108.800 0.012 0.000 2.176 384 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 384 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 384 G C 0.206 174.948 174.900 -0.263 0.000 0.986 384 G CA 0.192 45.218 45.100 -0.123 0.000 0.643 384 G HN 0.436 nan 8.290 nan 0.000 0.522 385 Y N 0.052 120.314 120.300 -0.064 0.000 2.418 385 Y HA 0.639 5.189 4.550 0.000 0.000 0.327 385 Y C 1.130 176.987 175.900 -0.071 0.000 1.309 385 Y CA -0.415 57.655 58.100 -0.050 0.000 1.423 385 Y CB 0.890 39.323 38.460 -0.044 0.000 1.423 385 Y HN -0.083 nan 8.280 nan 0.000 0.532 386 K N 2.998 123.474 120.400 0.126 0.000 2.499 386 K HA 0.279 4.599 4.320 0.000 0.000 0.215 386 K C -2.819 173.861 176.600 0.132 0.000 1.041 386 K CA -1.847 54.458 56.287 0.029 0.000 1.031 386 K CB 0.624 33.051 32.500 -0.121 0.000 1.479 386 K HN 0.274 nan 8.250 nan 0.000 0.518 387 P HA 0.214 nan 4.420 nan 0.000 0.275 387 P C -0.473 176.848 177.300 0.036 0.000 1.228 387 P CA -0.144 62.965 63.100 0.015 0.000 0.786 387 P CB 1.239 32.861 31.700 -0.130 0.000 0.927 388 I N 2.160 122.780 120.570 0.083 0.000 2.466 388 I HA 0.244 4.414 4.170 0.000 0.000 0.289 388 I C -0.287 175.873 176.117 0.072 0.000 1.026 388 I CA -1.195 60.173 61.300 0.115 0.000 1.078 388 I CB 2.411 40.580 38.000 0.281 0.000 1.249 388 I HN -0.010 nan 8.210 nan 0.000 0.429 389 V N 5.737 125.617 119.914 -0.056 0.000 2.311 389 V HA 0.477 4.597 4.120 0.000 0.000 0.275 389 V C 0.519 176.680 176.094 0.111 0.000 1.022 389 V CA -0.541 61.757 62.300 -0.003 0.000 0.830 389 V CB 1.224 32.958 31.823 -0.148 0.000 1.012 389 V HN 0.811 nan 8.190 nan 0.000 0.452 390 A N 6.752 129.686 122.820 0.191 0.000 2.276 390 A HA 0.855 5.175 4.320 0.000 0.000 0.300 390 A C -0.532 177.171 177.584 0.199 0.000 1.235 390 A CA -0.260 51.886 52.037 0.182 0.000 0.867 390 A CB 0.319 19.537 19.000 0.362 0.000 1.137 390 A HN 0.925 nan 8.150 nan 0.000 0.527 391 I N 1.680 122.365 120.570 0.191 0.000 2.785 391 I HA 0.356 4.526 4.170 0.000 0.000 0.293 391 I C -1.573 174.732 176.117 0.313 0.000 1.446 391 I CA -0.886 60.567 61.300 0.255 0.000 1.028 391 I CB 1.246 39.398 38.000 0.252 0.000 1.349 391 I HN 0.604 nan 8.210 nan 0.000 0.438 392 Y N 4.263 124.628 120.300 0.109 0.000 2.497 392 Y HA 0.083 4.633 4.550 0.000 0.000 0.334 392 Y C 1.692 177.549 175.900 -0.071 0.000 1.199 392 Y CA 0.098 58.162 58.100 -0.061 0.000 1.425 392 Y CB 1.082 39.400 38.460 -0.236 0.000 1.291 392 Y HN 0.682 nan 8.280 nan 0.000 0.562 393 S N 1.182 116.886 115.700 0.006 0.000 2.365 393 S HA -0.249 4.222 4.470 0.000 0.000 0.225 393 S C 2.250 176.923 174.600 0.122 0.000 1.039 393 S CA 2.240 60.460 58.200 0.032 0.000 1.033 393 S CB -0.313 62.839 63.200 -0.080 0.000 0.887 393 S HN 0.923 nan 8.310 nan 0.000 0.447 394 T N 0.007 114.571 114.554 0.016 0.000 2.746 394 T HA -0.050 4.300 4.350 0.000 0.000 0.267 394 T C 1.331 176.079 174.700 0.079 0.000 1.039 394 T CA 1.584 63.725 62.100 0.067 0.000 1.142 394 T CB -0.475 68.388 68.868 -0.008 0.000 0.866 394 T HN 0.469 nan 8.240 nan 0.000 0.444 395 F N 0.743 120.749 119.950 0.093 0.000 2.367 395 F HA 0.255 4.782 4.527 0.000 0.000 0.298 395 F C 1.901 177.708 175.800 0.012 0.000 1.094 395 F CA -0.232 57.723 58.000 -0.075 0.000 1.409 395 F CB -1.126 37.819 39.000 -0.092 0.000 1.064 395 F HN 0.182 nan 8.300 nan 0.000 0.528 396 L N 0.483 121.854 121.223 0.247 0.000 2.265 396 L HA -0.179 4.161 4.340 0.000 0.000 0.215 396 L C 2.065 178.995 176.870 0.101 0.000 1.117 396 L CA 1.620 56.581 54.840 0.201 0.000 0.782 396 L CB -0.863 41.333 42.059 0.229 0.000 0.914 396 L HN 0.171 nan 8.230 nan 0.000 0.441 397 Q N -0.632 119.196 119.800 0.046 0.000 2.234 397 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 397 Q C 2.202 178.169 176.000 -0.056 0.000 0.980 397 Q CA 1.719 57.416 55.803 -0.176 0.000 0.869 397 Q CB -0.293 28.416 28.738 -0.048 0.000 0.912 397 Q HN 0.526 nan 8.270 nan 0.000 0.436 398 R N -0.072 120.462 120.500 0.055 0.000 2.236 398 R HA 0.048 4.389 4.340 0.000 0.000 0.208 398 R C 0.881 177.227 176.300 0.078 0.000 1.036 398 R CA 0.820 56.960 56.100 0.068 0.000 1.001 398 R CB 0.216 30.557 30.300 0.068 0.000 0.896 398 R HN 0.142 nan 8.270 nan 0.000 0.464 399 A N -0.611 122.267 122.820 0.096 0.000 2.574 399 A HA 0.088 4.408 4.320 0.000 0.000 0.283 399 A C 0.858 178.513 177.584 0.119 0.000 1.270 399 A CA -0.628 51.476 52.037 0.112 0.000 0.945 399 A CB -0.395 18.690 19.000 0.142 0.000 1.127 399 A HN 0.518 nan 8.150 nan 0.000 0.522 400 Y N 0.447 120.707 120.300 -0.067 0.000 2.114 400 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 400 Y C 2.114 177.997 175.900 -0.028 0.000 1.165 400 Y CA 2.146 60.184 58.100 -0.103 0.000 1.148 400 Y CB 0.134 38.473 38.460 -0.201 0.000 0.972 400 Y HN 0.496 nan 8.280 nan 0.000 0.504 401 D N -0.502 119.893 120.400 -0.009 0.000 2.117 401 D HA -0.195 4.445 4.640 0.000 0.000 0.197 401 D C 1.915 178.205 176.300 -0.017 0.000 0.987 401 D CA 1.559 55.518 54.000 -0.067 0.000 0.829 401 D CB -0.055 40.734 40.800 -0.019 0.000 0.961 401 D HN 0.370 nan 8.370 nan 0.000 0.460 402 Q N -0.461 119.361 119.800 0.036 0.000 2.119 402 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 402 Q C 2.332 178.387 176.000 0.092 0.000 0.972 402 Q CA 0.617 56.474 55.803 0.090 0.000 0.847 402 Q CB -0.301 28.505 28.738 0.113 0.000 0.903 402 Q HN 0.210 nan 8.270 nan 0.000 0.433 403 V N 0.227 120.167 119.914 0.044 0.000 2.295 403 V HA -0.218 3.902 4.120 0.000 0.000 0.246 403 V C 1.977 178.042 176.094 -0.047 0.000 1.049 403 V CA 1.452 63.760 62.300 0.013 0.000 1.024 403 V CB -0.544 31.187 31.823 -0.154 0.000 0.648 403 V HN 0.281 nan 8.190 nan 0.000 0.447 404 L N -0.270 120.858 121.223 -0.159 0.000 2.007 404 L HA -0.113 4.227 4.340 0.000 0.000 0.205 404 L C 2.466 179.312 176.870 -0.040 0.000 1.073 404 L CA 2.513 57.250 54.840 -0.171 0.000 0.744 404 L CB -0.984 40.852 42.059 -0.371 0.000 0.898 404 L HN 0.521 nan 8.230 nan 0.000 0.435 405 H N -1.273 117.740 119.070 -0.095 0.000 2.343 405 H HA -0.056 4.500 4.556 0.000 0.000 0.303 405 H C 1.448 176.767 175.328 -0.016 0.000 1.068 405 H CA 1.869 57.889 56.048 -0.048 0.000 1.359 405 H CB 0.170 29.907 29.762 -0.042 0.000 1.402 405 H HN 0.362 nan 8.280 nan 0.000 0.515 406 D N -0.620 119.845 120.400 0.109 0.000 2.348 406 D HA -0.011 4.629 4.640 0.000 0.000 0.211 406 D C 1.450 177.768 176.300 0.030 0.000 0.998 406 D CA 0.563 54.599 54.000 0.061 0.000 0.873 406 D CB 0.924 41.803 40.800 0.132 0.000 0.925 406 D HN 0.308 nan 8.370 nan 0.000 0.524 407 V N 0.409 120.353 119.914 0.051 0.000 3.054 407 V HA 0.158 4.278 4.120 0.000 0.000 0.227 407 V C 2.250 178.377 176.094 0.054 0.000 1.252 407 V CA 0.780 63.129 62.300 0.082 0.000 1.279 407 V CB -0.316 31.636 31.823 0.215 0.000 1.118 407 V HN 0.069 nan 8.190 nan 0.000 0.504 408 A N 0.432 123.277 122.820 0.043 0.000 1.858 408 A HA -0.153 4.167 4.320 0.000 0.000 0.216 408 A C 2.116 179.695 177.584 -0.009 0.000 1.190 408 A CA 2.025 54.078 52.037 0.026 0.000 0.617 408 A CB -0.644 18.358 19.000 0.003 0.000 0.827 408 A HN 0.457 nan 8.150 nan 0.000 0.443 409 I N -0.224 120.316 120.570 -0.051 0.000 2.248 409 I HA -0.310 3.860 4.170 0.000 0.000 0.248 409 I C 2.245 178.316 176.117 -0.077 0.000 1.107 409 I CA 1.534 62.785 61.300 -0.082 0.000 1.373 409 I CB -0.302 37.600 38.000 -0.164 0.000 1.055 409 I HN 0.480 nan 8.210 nan 0.000 0.418 410 Q N 0.582 120.338 119.800 -0.075 0.000 2.403 410 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 410 Q C 0.071 176.053 176.000 -0.030 0.000 0.932 410 Q CA 0.000 55.768 55.803 -0.059 0.000 0.945 410 Q CB 0.271 28.972 28.738 -0.062 0.000 1.045 410 Q HN 0.353 nan 8.270 nan 0.000 0.511 411 K N 0.858 121.251 120.400 -0.011 0.000 3.035 411 K HA -0.181 4.139 4.320 0.000 0.000 0.262 411 K C -0.627 175.974 176.600 0.003 0.000 1.024 411 K CA 0.338 56.629 56.287 0.008 0.000 0.748 411 K CB -1.755 30.742 32.500 -0.006 0.000 1.247 411 K HN 0.315 nan 8.250 nan 0.000 0.482 412 L N 0.794 122.023 121.223 0.010 0.000 2.367 412 L HA 0.135 4.476 4.340 0.000 0.000 0.275 412 L C -1.629 175.255 176.870 0.024 0.000 1.129 412 L CA -1.973 52.865 54.840 -0.002 0.000 0.839 412 L CB 0.497 42.551 42.059 -0.008 0.000 1.133 412 L HN -0.169 nan 8.230 nan 0.000 0.453 413 P HA 0.035 nan 4.420 nan 0.000 0.232 413 P C -0.544 176.756 177.300 0.000 0.000 1.738 413 P CA 0.097 63.200 63.100 0.005 0.000 0.948 413 P CB -0.095 31.564 31.700 -0.069 0.000 1.943 414 V N 1.879 121.801 119.914 0.012 0.000 2.607 414 V HA 0.169 4.289 4.120 0.000 0.000 0.289 414 V C 0.418 176.449 176.094 -0.105 0.000 1.053 414 V CA -0.541 61.688 62.300 -0.118 0.000 0.996 414 V CB 1.403 33.070 31.823 -0.260 0.000 0.995 414 V HN 0.107 nan 8.190 nan 0.000 0.476 415 L N 5.607 126.745 121.223 -0.141 0.000 2.282 415 L HA 0.601 4.941 4.340 0.000 0.000 0.288 415 L C -0.971 175.793 176.870 -0.177 0.000 1.033 415 L CA 0.188 55.026 54.840 -0.004 0.000 0.807 415 L CB 0.840 42.995 42.059 0.160 0.000 1.209 415 L HN 0.430 nan 8.230 nan 0.000 0.423 416 F N 4.743 124.739 119.950 0.077 0.000 2.388 416 F HA 0.641 5.168 4.527 0.000 0.000 0.358 416 F C 0.588 176.375 175.800 -0.022 0.000 1.122 416 F CA -0.525 57.502 58.000 0.044 0.000 1.056 416 F CB 1.556 40.580 39.000 0.040 0.000 1.155 416 F HN 0.642 nan 8.300 nan 0.000 0.461 417 A N 6.006 128.858 122.820 0.053 0.000 2.478 417 A HA 0.599 4.919 4.320 0.000 0.000 0.327 417 A C -0.235 177.212 177.584 -0.229 0.000 1.431 417 A CA -0.473 51.469 52.037 -0.159 0.000 1.014 417 A CB -0.574 18.071 19.000 -0.592 0.000 1.143 417 A HN 0.752 nan 8.150 nan 0.000 0.532 418 I N 2.803 123.180 120.570 -0.322 0.000 2.281 418 I HA 0.140 4.310 4.170 0.000 0.000 0.293 418 I C -0.024 175.583 176.117 -0.850 0.000 1.085 418 I CA -0.402 60.673 61.300 -0.375 0.000 1.257 418 I CB 0.496 38.357 38.000 -0.231 0.000 1.430 418 I HN 0.525 nan 8.210 nan 0.000 0.489 419 D N 6.007 125.997 120.400 -0.683 0.000 2.387 419 D HA 0.240 4.880 4.640 0.000 0.000 0.251 419 D C 0.736 176.705 176.300 -0.553 0.000 1.141 419 D CA -0.116 53.444 54.000 -0.734 0.000 0.987 419 D CB 0.855 41.534 40.800 -0.200 0.000 1.116 419 D HN 0.282 nan 8.370 nan 0.000 0.491 420 R N -0.838 119.352 120.500 -0.516 0.000 3.641 420 R HA -0.146 4.194 4.340 0.000 0.000 0.286 420 R C -0.725 175.367 176.300 -0.348 0.000 1.153 420 R CA 0.698 56.508 56.100 -0.482 0.000 0.775 420 R CB -2.727 27.098 30.300 -0.792 0.000 1.215 420 R HN 0.419 nan 8.270 nan 0.000 0.474 421 A N 0.337 122.951 122.820 -0.344 0.000 2.366 421 A HA 0.637 4.957 4.320 0.000 0.000 0.272 421 A C 1.242 178.677 177.584 -0.249 0.000 1.135 421 A CA 0.878 52.738 52.037 -0.294 0.000 0.804 421 A CB 0.804 19.609 19.000 -0.324 0.000 1.064 421 A HN 1.132 nan 8.150 nan 0.000 0.499 422 G N 0.846 109.504 108.800 -0.237 0.000 2.472 422 G HA2 0.133 4.093 3.960 0.000 0.000 0.205 422 G HA3 0.133 4.093 3.960 0.000 0.000 0.205 422 G C -0.047 174.741 174.900 -0.186 0.000 1.270 422 G CA -0.257 44.715 45.100 -0.213 0.000 0.974 422 G HN 2.220 nan 8.290 nan 0.000 0.542 423 I N -0.045 120.436 120.570 -0.147 0.000 2.441 423 I HA 0.574 4.744 4.170 0.000 0.000 0.287 423 I C 1.543 177.609 176.117 -0.086 0.000 1.049 423 I CA -0.050 61.186 61.300 -0.107 0.000 1.381 423 I CB 1.475 39.427 38.000 -0.080 0.000 1.409 423 I HN 1.224 nan 8.210 nan 0.000 0.523 424 V N 3.640 123.515 119.914 -0.065 0.000 2.575 424 V HA 0.656 4.776 4.120 0.000 0.000 0.242 424 V C 1.162 177.243 176.094 -0.020 0.000 1.045 424 V CA 1.043 63.308 62.300 -0.058 0.000 1.065 424 V CB -1.142 30.646 31.823 -0.060 0.000 0.717 424 V HN 1.391 nan 8.190 nan 0.000 0.467 425 G N -0.125 108.678 108.800 0.005 0.000 2.254 425 G HA2 0.134 4.094 3.960 0.000 0.000 0.193 425 G HA3 0.134 4.094 3.960 0.000 0.000 0.193 425 G C 1.007 175.934 174.900 0.044 0.000 1.233 425 G CA 0.250 45.363 45.100 0.021 0.000 1.290 425 G HN 1.190 nan 8.290 nan 0.000 0.517 426 A N 0.096 122.944 122.820 0.048 0.000 1.997 426 A HA -0.047 4.273 4.320 0.000 0.000 0.221 426 A C 1.827 179.466 177.584 0.091 0.000 1.172 426 A CA 2.915 54.991 52.037 0.064 0.000 0.645 426 A CB -0.918 18.121 19.000 0.064 0.000 0.813 426 A HN 0.690 nan 8.150 nan 0.000 0.454 427 D N -1.143 119.318 120.400 0.102 0.000 2.265 427 D HA 0.280 4.921 4.640 0.000 0.000 0.208 427 D C 1.382 177.811 176.300 0.215 0.000 0.977 427 D CA 1.557 55.667 54.000 0.184 0.000 0.871 427 D CB -0.177 40.726 40.800 0.172 0.000 0.925 427 D HN 0.846 nan 8.370 nan 0.000 0.485 428 G N -0.208 108.676 108.800 0.140 0.000 2.632 428 G HA2 -0.339 3.621 3.960 0.000 0.000 0.224 428 G HA3 -0.339 3.621 3.960 0.000 0.000 0.224 428 G C 0.500 175.464 174.900 0.107 0.000 1.341 428 G CA 0.107 45.274 45.100 0.113 0.000 0.880 428 G HN 0.152 nan 8.290 nan 0.000 0.566 429 Q N -0.307 119.546 119.800 0.087 0.000 2.181 429 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 429 Q C 2.913 178.918 176.000 0.009 0.000 0.980 429 Q CA 3.261 59.119 55.803 0.093 0.000 0.862 429 Q CB -0.589 28.194 28.738 0.075 0.000 0.905 429 Q HN 1.135 nan 8.270 nan 0.000 0.429 430 T N -2.249 112.251 114.554 -0.091 0.000 2.915 430 T HA -0.146 4.204 4.350 0.000 0.000 0.269 430 T C 1.255 175.792 174.700 -0.272 0.000 1.071 430 T CA 1.205 63.142 62.100 -0.272 0.000 1.132 430 T CB -0.158 68.489 68.868 -0.368 0.000 0.878 430 T HN 0.352 nan 8.240 nan 0.000 0.479 431 H N 0.678 119.792 119.070 0.074 0.000 2.652 431 H HA 0.296 4.852 4.556 0.000 0.000 0.274 431 H C 0.373 175.697 175.328 -0.007 0.000 1.021 431 H CA -0.205 55.883 56.048 0.066 0.000 1.187 431 H CB 0.212 30.020 29.762 0.076 0.000 1.505 431 H HN 0.463 nan 8.280 nan 0.000 0.530 432 Q N 0.958 120.812 119.800 0.091 0.000 2.300 432 Q HA 0.124 4.465 4.340 0.000 0.000 0.280 432 Q C 0.834 176.794 176.000 -0.068 0.000 1.033 432 Q CA 0.013 55.812 55.803 -0.007 0.000 0.903 432 Q CB 0.800 29.527 28.738 -0.018 0.000 1.195 432 Q HN 0.334 nan 8.270 nan 0.000 0.386 433 G N 1.277 109.989 108.800 -0.146 0.000 3.714 433 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 433 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 433 G C 0.468 175.185 174.900 -0.306 0.000 1.058 433 G CA -0.111 44.888 45.100 -0.168 0.000 1.700 433 G HN 0.607 nan 8.290 nan 0.000 0.605 434 A N 0.513 122.999 122.820 -0.556 0.000 2.465 434 A HA 0.564 4.884 4.320 0.000 0.000 0.255 434 A C 0.740 177.724 177.584 -1.000 0.000 1.274 434 A CA -0.054 51.482 52.037 -0.834 0.000 0.920 434 A CB 0.083 18.477 19.000 -1.009 0.000 1.033 434 A HN 0.443 nan 8.150 nan 0.000 0.516 435 F N -0.386 119.514 119.950 -0.084 0.000 2.831 435 F HA 0.097 4.624 4.527 0.000 0.000 0.334 435 F C 1.712 177.216 175.800 -0.493 0.000 1.071 435 F CA -0.336 57.592 58.000 -0.120 0.000 1.172 435 F CB 0.170 39.236 39.000 0.112 0.000 1.054 435 F HN 0.316 nan 8.300 nan 0.000 0.572 436 D N 1.579 121.652 120.400 -0.544 0.000 2.182 436 D HA -0.194 4.446 4.640 0.000 0.000 0.201 436 D C 1.662 177.523 176.300 -0.732 0.000 0.986 436 D CA 1.306 54.637 54.000 -1.115 0.000 0.847 436 D CB -0.514 39.968 40.800 -0.530 0.000 0.942 436 D HN 0.329 nan 8.370 nan 0.000 0.467 437 L N 0.252 121.215 121.223 -0.434 0.000 2.551 437 L HA -0.019 4.321 4.340 0.000 0.000 0.228 437 L C 2.230 178.938 176.870 -0.271 0.000 1.153 437 L CA 0.309 54.957 54.840 -0.320 0.000 0.851 437 L CB -0.101 41.788 42.059 -0.284 0.000 0.959 437 L HN 0.007 nan 8.230 nan 0.000 0.451 438 S N -1.047 114.490 115.700 -0.272 0.000 2.527 438 S HA -0.051 4.419 4.470 0.000 0.000 0.225 438 S C 1.778 176.335 174.600 -0.072 0.000 1.046 438 S CA 0.254 58.372 58.200 -0.136 0.000 0.929 438 S CB -0.121 63.056 63.200 -0.038 0.000 0.851 438 S HN 0.522 nan 8.310 nan 0.000 0.565 439 Y N 1.315 121.592 120.300 -0.037 0.000 2.421 439 Y HA 0.244 4.794 4.550 0.000 0.000 0.292 439 Y C 1.736 177.725 175.900 0.147 0.000 1.136 439 Y CA 0.548 58.616 58.100 -0.052 0.000 1.255 439 Y CB -0.561 37.673 38.460 -0.376 0.000 0.991 439 Y HN 0.069 nan 8.280 nan 0.000 0.552 440 L N 0.077 121.314 121.223 0.024 0.000 2.209 440 L HA 0.000 4.341 4.340 0.000 0.000 0.207 440 L C 2.754 179.644 176.870 0.034 0.000 1.094 440 L CA 0.737 55.627 54.840 0.083 0.000 0.790 440 L CB -0.429 41.567 42.059 -0.106 0.000 0.932 440 L HN 0.144 nan 8.230 nan 0.000 0.447 441 R N 0.142 120.626 120.500 -0.026 0.000 2.105 441 R HA -0.217 4.123 4.340 0.000 0.000 0.239 441 R C 2.428 178.738 176.300 0.017 0.000 1.135 441 R CA 1.958 58.043 56.100 -0.024 0.000 0.967 441 R CB -0.510 29.752 30.300 -0.063 0.000 0.861 441 R HN 0.600 nan 8.270 nan 0.000 0.442 442 C N -0.582 118.752 119.300 0.055 0.000 2.522 442 C HA 0.274 4.734 4.460 0.000 0.000 0.271 442 C C 1.124 176.151 174.990 0.061 0.000 1.425 442 C CA -0.925 58.130 59.018 0.062 0.000 1.751 442 C CB -1.058 26.734 27.740 0.088 0.000 1.775 442 C HN 0.144 nan 8.230 nan 0.000 0.557 443 I N 3.064 123.672 120.570 0.064 0.000 2.379 443 I HA 0.271 4.441 4.170 0.000 0.000 0.290 443 I C -2.061 174.068 176.117 0.021 0.000 1.063 443 I CA -1.556 59.762 61.300 0.030 0.000 1.351 443 I CB 0.486 38.493 38.000 0.013 0.000 1.410 443 I HN -0.017 nan 8.210 nan 0.000 0.505 444 P HA 0.098 nan 4.420 nan 0.000 0.269 444 P C -0.533 176.785 177.300 0.029 0.000 1.215 444 P CA 0.161 63.274 63.100 0.020 0.000 0.780 444 P CB 0.442 32.150 31.700 0.014 0.000 0.898 451 P HA 0.141 nan 4.420 nan 0.000 0.262 451 P C 1.068 178.334 177.300 -0.056 0.000 1.182 451 P CA 0.007 63.063 63.100 -0.073 0.000 0.761 451 P CB 0.721 32.400 31.700 -0.035 0.000 0.795 452 S N 0.983 116.666 115.700 -0.027 0.000 2.503 452 S HA 0.111 4.581 4.470 0.000 0.000 0.215 452 S C 0.299 174.931 174.600 0.053 0.000 1.003 452 S CA 0.203 58.396 58.200 -0.011 0.000 0.910 452 S CB -0.444 62.739 63.200 -0.029 0.000 0.790 452 S HN 0.588 nan 8.310 nan 0.000 0.514 453 D N -0.439 120.017 120.400 0.094 0.000 2.692 453 D HA 0.192 4.832 4.640 0.000 0.000 0.303 453 D C 0.683 177.090 176.300 0.178 0.000 1.278 453 D CA -0.538 53.552 54.000 0.150 0.000 0.852 453 D CB 0.365 41.198 40.800 0.054 0.000 1.375 453 D HN -0.042 nan 8.370 nan 0.000 0.453 454 E N 0.625 120.853 120.200 0.048 0.000 2.153 454 E HA -0.272 4.078 4.350 0.000 0.000 0.194 454 E C 0.960 177.544 176.600 -0.026 0.000 0.988 454 E CA 1.321 57.684 56.400 -0.060 0.000 0.811 454 E CB -0.366 29.183 29.700 -0.252 0.000 0.746 454 E HN 0.469 nan 8.360 nan 0.000 0.466 455 N N 1.209 119.900 118.700 -0.017 0.000 2.142 455 N HA -0.147 4.593 4.740 0.000 0.000 0.186 455 N C 1.787 177.292 175.510 -0.009 0.000 1.023 455 N CA 1.339 54.381 53.050 -0.014 0.000 0.852 455 N CB 0.042 38.523 38.487 -0.011 0.000 0.998 455 N HN 0.094 nan 8.380 nan 0.000 0.424 456 E N -0.057 120.143 120.200 0.000 0.000 2.110 456 E HA -0.162 4.188 4.350 0.000 0.000 0.193 456 E C 2.069 178.651 176.600 -0.031 0.000 0.988 456 E CA 0.585 56.978 56.400 -0.013 0.000 0.804 456 E CB -0.782 28.908 29.700 -0.017 0.000 0.745 456 E HN 0.451 nan 8.360 nan 0.000 0.458 457 C N 0.885 120.180 119.300 -0.009 0.000 2.429 457 C HA -0.092 4.369 4.460 0.000 0.000 0.277 457 C C 2.761 177.669 174.990 -0.135 0.000 1.262 457 C CA 0.704 59.695 59.018 -0.046 0.000 1.733 457 C CB -0.741 27.014 27.740 0.025 0.000 2.010 457 C HN 0.355 nan 8.230 nan 0.000 0.483 458 R N -0.083 120.354 120.500 -0.106 0.000 2.066 458 R HA -0.042 4.298 4.340 0.000 0.000 0.232 458 R C 1.362 177.606 176.300 -0.093 0.000 1.131 458 R CA 0.827 56.842 56.100 -0.140 0.000 0.955 458 R CB -0.291 29.999 30.300 -0.016 0.000 0.851 458 R HN 0.584 nan 8.270 nan 0.000 0.432 462 Y N 1.123 121.357 120.300 -0.110 0.000 2.145 462 Y HA -0.231 4.320 4.550 0.000 0.000 0.286 462 Y C 2.267 178.384 175.900 0.361 0.000 1.145 462 Y CA 2.809 61.125 58.100 0.359 0.000 1.148 462 Y CB 0.034 38.710 38.460 0.360 0.000 0.981 462 Y HN 0.182 nan 8.280 nan 0.000 0.507 463 T N -0.354 114.374 114.554 0.290 0.000 2.674 463 T HA -0.144 4.206 4.350 0.000 0.000 0.265 463 T C 1.992 176.811 174.700 0.199 0.000 1.039 463 T CA 1.487 63.730 62.100 0.238 0.000 1.150 463 T CB -1.074 67.944 68.868 0.250 0.000 0.864 463 T HN 0.597 nan 8.240 nan 0.000 0.427 464 G N -0.023 108.868 108.800 0.152 0.000 2.440 464 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 464 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 464 G C 1.402 176.421 174.900 0.200 0.000 1.154 464 G CA 0.757 45.954 45.100 0.162 0.000 0.767 464 G HN 0.554 nan 8.290 nan 0.000 0.552 465 Y N 0.777 121.110 120.300 0.055 0.000 2.333 465 Y HA -0.054 4.496 4.550 0.000 0.000 0.290 465 Y C 2.192 177.983 175.900 -0.181 0.000 1.144 465 Y CA 1.596 59.695 58.100 -0.002 0.000 1.228 465 Y CB -0.076 38.460 38.460 0.127 0.000 0.985 465 Y HN 0.439 nan 8.280 nan 0.000 0.542 466 H N -2.283 116.772 119.070 -0.024 0.000 2.549 466 H HA 0.094 4.650 4.556 0.000 0.000 0.279 466 H C -0.841 174.470 175.328 -0.029 0.000 1.018 466 H CA -0.235 55.729 56.048 -0.139 0.000 1.175 466 H CB 0.065 29.702 29.762 -0.209 0.000 1.485 466 H HN 0.180 nan 8.280 nan 0.000 0.543 467 Y N 1.411 121.722 120.300 0.018 0.000 2.477 467 Y HA 0.154 4.704 4.550 0.000 0.000 0.349 467 Y C -0.098 175.797 175.900 -0.009 0.000 0.977 467 Y CA -0.751 57.367 58.100 0.030 0.000 1.214 467 Y CB 0.121 38.621 38.460 0.068 0.000 1.124 467 Y HN 0.079 nan 8.280 nan 0.000 0.521 468 N N 3.277 121.713 118.700 -0.441 0.000 2.235 468 N HA 0.011 4.751 4.740 0.000 0.000 0.209 468 N C -0.031 175.226 175.510 -0.422 0.000 1.122 468 N CA 0.065 52.904 53.050 -0.352 0.000 0.845 468 N CB 0.470 38.828 38.487 -0.216 0.000 1.004 468 N HN 0.607 nan 8.380 nan 0.000 0.499 469 D N -0.090 119.838 120.400 -0.787 0.000 2.333 469 D HA 0.149 4.789 4.640 0.000 0.000 0.208 469 D C 1.032 177.220 176.300 -0.187 0.000 0.984 469 D CA 0.616 54.342 54.000 -0.458 0.000 0.873 469 D CB 0.438 40.972 40.800 -0.443 0.000 0.935 469 D HN 0.307 nan 8.370 nan 0.000 0.521 470 G N -0.097 108.655 108.800 -0.081 0.000 2.430 470 G HA2 0.336 4.296 3.960 0.000 0.000 0.300 470 G HA3 0.336 4.296 3.960 0.000 0.000 0.300 470 G C -3.037 172.046 174.900 0.306 0.000 1.330 470 G CA -0.969 44.238 45.100 0.179 0.000 0.813 470 G HN -0.270 nan 8.290 nan 0.000 0.487 471 P HA 0.356 nan 4.420 nan 0.000 0.272 471 P C -0.223 177.255 177.300 0.296 0.000 1.223 471 P CA 0.147 63.426 63.100 0.298 0.000 0.784 471 P CB 1.521 33.422 31.700 0.335 0.000 0.923 472 S N 0.490 116.371 115.700 0.303 0.000 2.595 472 S HA 0.866 5.337 4.470 0.000 0.000 0.281 472 S C -1.134 173.615 174.600 0.250 0.000 1.117 472 S CA -0.903 57.413 58.200 0.194 0.000 0.873 472 S CB 1.861 65.144 63.200 0.139 0.000 1.108 472 S HN 0.684 nan 8.310 nan 0.000 0.477 473 A N 1.004 123.903 122.820 0.132 0.000 2.449 473 A HA 0.785 5.105 4.320 0.000 0.000 0.302 473 A C -1.342 176.247 177.584 0.008 0.000 1.048 473 A CA -0.794 51.316 52.037 0.121 0.000 0.708 473 A CB 1.728 20.760 19.000 0.052 0.000 1.274 473 A HN 1.160 nan 8.150 nan 0.000 0.410 474 V N 2.673 122.586 119.914 -0.002 0.000 2.443 474 V HA 0.557 4.677 4.120 0.000 0.000 0.293 474 V C -0.217 175.829 176.094 -0.079 0.000 1.021 474 V CA -0.597 61.679 62.300 -0.041 0.000 0.848 474 V CB 1.371 33.183 31.823 -0.017 0.000 0.998 474 V HN 1.053 nan 8.190 nan 0.000 0.424 475 R N 4.387 124.803 120.500 -0.140 0.000 2.460 475 R HA 0.809 5.149 4.340 0.000 0.000 0.303 475 R C -1.167 174.993 176.300 -0.235 0.000 0.968 475 R CA -0.573 55.352 56.100 -0.292 0.000 0.889 475 R CB 1.129 31.271 30.300 -0.262 0.000 1.123 475 R HN 0.666 nan 8.270 nan 0.000 0.455 476 Y N -0.804 119.327 120.300 -0.282 0.000 2.588 476 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 476 Y C -2.886 172.765 175.900 -0.416 0.000 1.065 476 Y CA -3.416 54.418 58.100 -0.443 0.000 1.038 476 Y CB 1.327 39.494 38.460 -0.489 0.000 1.297 476 Y HN 0.515 nan 8.280 nan 0.000 0.467 477 P HA 0.220 nan 4.420 nan 0.000 0.278 477 P C -0.867 176.405 177.300 -0.048 0.000 1.266 477 P CA -0.596 62.374 63.100 -0.216 0.000 0.807 477 P CB 1.638 33.217 31.700 -0.202 0.000 1.094 478 R N 0.151 120.613 120.500 -0.063 0.000 2.539 478 R HA 0.504 4.844 4.340 0.000 0.000 0.275 478 R C 0.209 176.556 176.300 0.079 0.000 1.077 478 R CA 0.668 56.764 56.100 -0.006 0.000 1.097 478 R CB -0.472 29.777 30.300 -0.085 0.000 1.018 478 R HN 0.866 nan 8.270 nan 0.000 0.483 479 G N 1.926 110.801 108.800 0.125 0.000 2.462 479 G HA2 -0.207 3.753 3.960 0.000 0.000 0.685 479 G HA3 -0.207 3.753 3.960 0.000 0.000 0.685 479 G C -1.286 173.712 174.900 0.163 0.000 1.295 479 G CA -0.688 44.486 45.100 0.124 0.000 0.941 479 G HN 0.776 nan 8.290 nan 0.000 0.554 480 N N 0.183 118.930 118.700 0.079 0.000 2.444 480 N HA 0.518 5.258 4.740 0.000 0.000 0.255 480 N C 0.695 176.173 175.510 -0.054 0.000 1.255 480 N CA 0.039 53.081 53.050 -0.013 0.000 0.933 480 N CB 1.004 39.481 38.487 -0.016 0.000 1.143 480 N HN 1.025 nan 8.380 nan 0.000 0.453 481 A N 0.632 123.281 122.820 -0.285 0.000 2.242 481 A HA 0.293 4.614 4.320 0.000 0.000 0.304 481 A C 1.341 178.855 177.584 -0.118 0.000 1.100 481 A CA -0.711 51.100 52.037 -0.376 0.000 0.860 481 A CB 0.377 18.965 19.000 -0.688 0.000 1.168 481 A HN 0.490 nan 8.150 nan 0.000 0.503 482 V N 0.288 120.171 119.914 -0.051 0.000 2.407 482 V HA 0.099 4.219 4.120 0.000 0.000 0.248 482 V C 1.741 177.813 176.094 -0.037 0.000 1.055 482 V CA 2.060 64.350 62.300 -0.016 0.000 1.049 482 V CB -1.513 30.316 31.823 0.010 0.000 0.662 482 V HN 2.035 nan 8.190 nan 0.000 0.455 483 G N 0.421 109.185 108.800 -0.061 0.000 2.215 483 G HA2 -0.119 3.841 3.960 0.000 0.000 0.198 483 G HA3 -0.119 3.841 3.960 0.000 0.000 0.198 483 G C -0.027 174.851 174.900 -0.037 0.000 1.047 483 G CA 0.012 45.081 45.100 -0.052 0.000 0.747 483 G HN 0.975 nan 8.290 nan 0.000 0.495 484 V N -2.740 117.152 119.914 -0.037 0.000 3.295 484 V HA 0.761 4.881 4.120 0.000 0.000 0.308 484 V C 0.926 177.005 176.094 -0.025 0.000 1.068 484 V CA -0.801 61.484 62.300 -0.024 0.000 1.062 484 V CB 1.558 33.371 31.823 -0.018 0.000 1.162 484 V HN 0.410 nan 8.190 nan 0.000 0.456 485 E N 0.513 120.703 120.200 -0.018 0.000 2.360 485 E HA 0.276 4.627 4.350 0.000 0.000 0.269 485 E C -1.449 175.142 176.600 -0.016 0.000 1.022 485 E CA -0.620 55.770 56.400 -0.016 0.000 0.887 485 E CB 0.989 30.682 29.700 -0.011 0.000 0.990 485 E HN 0.556 nan 8.360 nan 0.000 0.426 486 L N 4.576 125.789 121.223 -0.017 0.000 2.261 486 L HA 0.190 4.530 4.340 0.000 0.000 0.289 486 L C 0.617 177.480 176.870 -0.011 0.000 1.059 486 L CA -0.163 54.669 54.840 -0.014 0.000 0.816 486 L CB 0.949 43.000 42.059 -0.013 0.000 1.191 486 L HN 0.494 nan 8.230 nan 0.000 0.431 487 T N 1.222 115.770 114.554 -0.011 0.000 2.902 487 T HA 0.635 4.986 4.350 0.000 0.000 0.280 487 T C -2.395 172.291 174.700 -0.022 0.000 0.992 487 T CA -1.921 60.171 62.100 -0.014 0.000 1.015 487 T CB 1.027 69.889 68.868 -0.011 0.000 1.044 487 T HN 0.348 nan 8.240 nan 0.000 0.520 488 P HA 0.120 nan 4.420 nan 0.000 0.266 488 P C -0.231 177.011 177.300 -0.097 0.000 1.195 488 P CA -0.300 62.769 63.100 -0.052 0.000 0.768 488 P CB 0.372 32.047 31.700 -0.042 0.000 0.838 489 L N 2.758 123.875 121.223 -0.177 0.000 2.462 489 L HA 0.139 4.479 4.340 0.000 0.000 0.272 489 L C 1.328 177.892 176.870 -0.509 0.000 1.166 489 L CA 0.529 55.137 54.840 -0.387 0.000 0.880 489 L CB -0.407 41.286 42.059 -0.610 0.000 1.142 489 L HN 0.554 nan 8.230 nan 0.000 0.473 490 E N 2.824 122.852 120.200 -0.285 0.000 2.390 490 E HA 0.418 4.768 4.350 0.000 0.000 0.277 490 E C -1.510 175.258 176.600 0.280 0.000 0.939 490 E CA -1.198 55.196 56.400 -0.009 0.000 0.769 490 E CB 1.666 31.382 29.700 0.026 0.000 1.251 490 E HN 0.340 nan 8.360 nan 0.000 0.450 491 K N 1.850 122.498 120.400 0.413 0.000 2.350 491 K HA 0.263 4.583 4.320 0.000 0.000 0.279 491 K C -0.268 176.479 176.600 0.245 0.000 1.027 491 K CA -0.150 56.363 56.287 0.376 0.000 0.969 491 K CB 0.588 33.263 32.500 0.292 0.000 0.954 491 K HN 0.341 nan 8.250 nan 0.000 0.474 492 L N 4.667 126.042 121.223 0.255 0.000 2.312 492 L HA 0.307 4.647 4.340 0.000 0.000 0.281 492 L C -2.083 174.913 176.870 0.211 0.000 1.070 492 L CA -2.453 52.527 54.840 0.233 0.000 0.805 492 L CB 0.931 43.160 42.059 0.284 0.000 1.174 492 L HN 0.336 nan 8.230 nan 0.000 0.434 493 P HA 0.021 nan 4.420 nan 0.000 0.263 493 P C -0.395 176.808 177.300 -0.162 0.000 1.195 493 P CA -0.153 62.956 63.100 0.015 0.000 0.762 493 P CB 0.118 31.819 31.700 0.001 0.000 0.799 494 I N 2.837 123.255 120.570 -0.253 0.000 2.668 494 I HA 0.048 4.218 4.170 0.000 0.000 0.285 494 I C 1.610 177.195 176.117 -0.887 0.000 1.168 494 I CA 0.796 61.691 61.300 -0.676 0.000 1.424 494 I CB -1.161 36.646 38.000 -0.321 0.000 1.377 494 I HN 0.760 nan 8.210 nan 0.000 0.560 495 G N 5.647 113.379 108.800 -1.780 0.000 2.272 495 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 495 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 495 G C 0.077 174.741 174.900 -0.394 0.000 1.067 495 G CA -0.167 44.423 45.100 -0.851 0.000 0.902 495 G HN 0.529 nan 8.290 nan 0.000 0.500 496 K N -0.103 120.110 120.400 -0.312 0.000 2.471 496 K HA 0.661 4.981 4.320 0.000 0.000 0.252 496 K C 0.673 177.335 176.600 0.104 0.000 0.938 496 K CA 0.035 56.293 56.287 -0.049 0.000 0.796 496 K CB 1.857 34.325 32.500 -0.053 0.000 1.161 496 K HN 0.394 nan 8.250 nan 0.000 0.425 497 G N 1.569 110.400 108.800 0.051 0.000 2.557 497 G HA2 0.705 4.665 3.960 0.000 0.000 0.302 497 G HA3 0.705 4.665 3.960 0.000 0.000 0.302 497 G C -0.851 174.051 174.900 0.004 0.000 1.311 497 G CA -0.558 44.558 45.100 0.026 0.000 1.030 497 G HN 0.534 nan 8.290 nan 0.000 0.509 498 I N -0.382 120.174 120.570 -0.024 0.000 2.607 498 I HA 0.394 4.564 4.170 0.000 0.000 0.290 498 I C -0.764 175.330 176.117 -0.038 0.000 1.129 498 I CA -0.837 60.452 61.300 -0.020 0.000 1.042 498 I CB 2.112 40.108 38.000 -0.005 0.000 1.242 498 I HN 0.261 nan 8.210 nan 0.000 0.421 499 V N 8.542 128.439 119.914 -0.028 0.000 2.555 499 V HA 0.210 4.330 4.120 0.000 0.000 0.286 499 V C 0.861 176.940 176.094 -0.024 0.000 1.044 499 V CA -0.065 62.217 62.300 -0.030 0.000 1.026 499 V CB 1.050 32.865 31.823 -0.014 0.000 0.981 499 V HN 0.744 nan 8.190 nan 0.000 0.480 500 K N 3.746 124.127 120.400 -0.031 0.000 2.350 500 K HA 0.272 4.592 4.320 0.000 0.000 0.196 500 K C 0.747 177.339 176.600 -0.014 0.000 1.084 500 K CA 0.323 56.596 56.287 -0.024 0.000 0.967 500 K CB 0.630 33.110 32.500 -0.033 0.000 0.950 500 K HN 0.556 nan 8.250 nan 0.000 0.512 501 R N 0.443 120.936 120.500 -0.013 0.000 2.626 501 R HA 0.318 4.658 4.340 0.000 0.000 0.274 501 R C -1.259 175.049 176.300 0.013 0.000 1.031 501 R CA -0.492 55.608 56.100 -0.001 0.000 0.898 501 R CB 1.716 32.014 30.300 -0.003 0.000 1.222 501 R HN -0.136 nan 8.270 nan 0.000 0.455 502 R N 1.818 122.333 120.500 0.027 0.000 2.288 502 R HA 0.393 4.733 4.340 0.000 0.000 0.326 502 R C -0.277 176.058 176.300 0.059 0.000 0.959 502 R CA -0.402 55.729 56.100 0.053 0.000 0.834 502 R CB 2.003 32.328 30.300 0.041 0.000 1.157 502 R HN 0.816 nan 8.270 nan 0.000 0.470 503 G N 1.799 110.657 108.800 0.098 0.000 3.286 503 G HA2 0.448 4.409 3.960 0.000 0.000 0.166 503 G HA3 0.448 4.409 3.960 0.000 0.000 0.166 503 G C -0.934 174.025 174.900 0.099 0.000 1.155 503 G CA -0.341 44.810 45.100 0.085 0.000 0.871 503 G HN 0.565 nan 8.290 nan 0.000 0.637 504 E N -1.881 118.381 120.200 0.103 0.000 2.407 504 E HA 0.488 4.838 4.350 0.000 0.000 0.279 504 E C -0.499 176.165 176.600 0.106 0.000 1.012 504 E CA -0.794 55.637 56.400 0.052 0.000 0.800 504 E CB 2.133 31.833 29.700 -0.000 0.000 1.276 504 E HN 0.467 nan 8.360 nan 0.000 0.452 505 K N -1.311 119.126 120.400 0.062 0.000 6.035 505 K HA -0.264 4.056 4.320 0.000 0.000 0.451 505 K C -0.117 176.603 176.600 0.201 0.000 0.399 505 K CA 2.002 58.346 56.287 0.096 0.000 1.899 505 K CB -1.108 31.430 32.500 0.063 0.000 0.814 505 K HN 0.392 nan 8.250 nan 0.000 0.694 506 L N -0.245 121.118 121.223 0.233 0.000 2.362 506 L HA 0.675 5.016 4.340 0.000 0.000 0.271 506 L C -1.467 175.450 176.870 0.078 0.000 1.002 506 L CA -0.149 54.792 54.840 0.169 0.000 0.818 506 L CB 2.127 44.256 42.059 0.117 0.000 1.298 506 L HN 0.234 nan 8.230 nan 0.000 0.420 507 A N 5.309 128.053 122.820 -0.127 0.000 2.375 507 A HA 0.688 5.008 4.320 0.000 0.000 0.291 507 A C -0.928 176.553 177.584 -0.171 0.000 1.160 507 A CA -0.355 51.480 52.037 -0.337 0.000 0.747 507 A CB 0.380 18.885 19.000 -0.825 0.000 1.170 507 A HN 0.588 nan 8.150 nan 0.000 0.458 508 I N 2.769 123.266 120.570 -0.122 0.000 2.325 508 I HA 0.196 4.366 4.170 0.000 0.000 0.291 508 I C -0.832 175.212 176.117 -0.122 0.000 1.019 508 I CA -0.493 60.750 61.300 -0.094 0.000 1.302 508 I CB 1.218 39.179 38.000 -0.066 0.000 1.401 508 I HN 0.407 nan 8.210 nan 0.000 0.485 509 L N 7.590 128.742 121.223 -0.119 0.000 2.283 509 L HA 0.300 4.640 4.340 0.000 0.000 0.281 509 L C 0.276 177.008 176.870 -0.229 0.000 1.033 509 L CA 0.000 54.726 54.840 -0.190 0.000 0.848 509 L CB 0.322 42.294 42.059 -0.144 0.000 1.226 509 L HN 0.535 nan 8.230 nan 0.000 0.429 510 N N 3.185 121.719 118.700 -0.277 0.000 2.499 510 N HA 0.245 4.985 4.740 0.000 0.000 0.281 510 N C -1.424 173.857 175.510 -0.382 0.000 1.098 510 N CA -0.165 52.755 53.050 -0.216 0.000 0.979 510 N CB 0.752 39.158 38.487 -0.134 0.000 1.121 510 N HN 0.195 nan 8.380 nan 0.000 0.466 511 F N 2.301 122.203 119.950 -0.080 0.000 2.434 511 F HA 0.472 4.999 4.527 0.000 0.000 0.367 511 F C 0.980 176.716 175.800 -0.107 0.000 1.093 511 F CA -0.022 57.924 58.000 -0.090 0.000 1.085 511 F CB 1.221 40.164 39.000 -0.095 0.000 1.322 511 F HN 0.754 nan 8.300 nan 0.000 0.452 512 G N 1.045 109.858 108.800 0.021 0.000 2.483 512 G HA2 -0.138 3.822 3.960 0.000 0.000 0.521 512 G HA3 -0.138 3.822 3.960 0.000 0.000 0.521 512 G C 0.499 175.369 174.900 -0.051 0.000 1.278 512 G CA -0.392 44.687 45.100 -0.035 0.000 0.965 512 G HN 0.683 nan 8.290 nan 0.000 0.504 513 T N -0.567 113.940 114.554 -0.078 0.000 3.308 513 T HA 0.401 4.751 4.350 0.000 0.000 0.255 513 T C 1.300 175.980 174.700 -0.033 0.000 1.162 513 T CA 1.019 63.086 62.100 -0.055 0.000 1.031 513 T CB -0.400 68.405 68.868 -0.105 0.000 0.973 513 T HN 0.600 nan 8.240 nan 0.000 0.544 517 E N 0.723 120.916 120.200 -0.011 0.000 2.072 517 E HA -0.012 4.338 4.350 0.000 0.000 0.191 517 E C 1.858 178.448 176.600 -0.016 0.000 0.985 517 E CA 1.559 57.951 56.400 -0.012 0.000 0.801 517 E CB -0.585 29.106 29.700 -0.015 0.000 0.750 517 E HN 0.412 nan 8.360 nan 0.000 0.452 518 A N 1.573 124.379 122.820 -0.022 0.000 1.933 518 A HA -0.093 4.227 4.320 0.000 0.000 0.218 518 A C 2.416 179.985 177.584 -0.024 0.000 1.175 518 A CA 2.074 54.095 52.037 -0.027 0.000 0.628 518 A CB -0.552 18.426 19.000 -0.038 0.000 0.814 518 A HN 0.262 nan 8.150 nan 0.000 0.444 519 A N -0.184 122.623 122.820 -0.022 0.000 1.930 519 A HA -0.134 4.186 4.320 0.000 0.000 0.217 519 A C 2.079 179.656 177.584 -0.010 0.000 1.175 519 A CA 1.701 53.727 52.037 -0.018 0.000 0.627 519 A CB -0.392 18.598 19.000 -0.016 0.000 0.815 519 A HN 0.553 nan 8.150 nan 0.000 0.443 520 K N -0.367 120.028 120.400 -0.008 0.000 2.097 520 K HA -0.060 4.261 4.320 0.000 0.000 0.206 520 K C 1.771 178.370 176.600 -0.001 0.000 1.049 520 K CA 1.357 57.641 56.287 -0.004 0.000 0.933 520 K CB -0.286 32.212 32.500 -0.003 0.000 0.717 520 K HN 0.330 nan 8.250 nan 0.000 0.442 521 V N 1.256 121.168 119.914 -0.004 0.000 2.453 521 V HA -0.204 3.916 4.120 0.000 0.000 0.247 521 V C 2.331 178.427 176.094 0.004 0.000 1.048 521 V CA 1.873 64.173 62.300 0.001 0.000 1.049 521 V CB -0.591 31.230 31.823 -0.003 0.000 0.672 521 V HN 0.326 nan 8.190 nan 0.000 0.457 522 A N -0.379 122.439 122.820 -0.002 0.000 1.902 522 A HA -0.200 4.120 4.320 0.000 0.000 0.217 522 A C 2.236 179.824 177.584 0.007 0.000 1.181 522 A CA 1.661 53.699 52.037 0.001 0.000 0.623 522 A CB -0.364 18.631 19.000 -0.009 0.000 0.818 522 A HN 0.502 nan 8.150 nan 0.000 0.443 523 E N -0.394 119.809 120.200 0.005 0.000 2.072 523 E HA -0.115 4.235 4.350 0.000 0.000 0.190 523 E C 2.355 178.961 176.600 0.010 0.000 0.982 523 E CA 1.252 57.656 56.400 0.007 0.000 0.803 523 E CB -0.599 29.104 29.700 0.004 0.000 0.755 523 E HN 0.551 nan 8.360 nan 0.000 0.453 524 S N 0.031 115.737 115.700 0.010 0.000 2.399 524 S HA -0.117 4.353 4.470 0.000 0.000 0.231 524 S C 1.492 176.103 174.600 0.017 0.000 1.022 524 S CA 0.761 58.968 58.200 0.012 0.000 0.983 524 S CB 0.141 63.348 63.200 0.012 0.000 0.803 524 S HN 0.040 nan 8.310 nan 0.000 0.480 525 L N 1.664 122.900 121.223 0.021 0.000 2.693 525 L HA 0.426 4.766 4.340 0.000 0.000 0.235 525 L C 0.604 177.492 176.870 0.031 0.000 1.127 525 L CA 0.245 55.101 54.840 0.028 0.000 0.914 525 L CB -1.163 40.917 42.059 0.035 0.000 1.193 525 L HN 0.417 nan 8.230 nan 0.000 0.502 526 N N 0.346 119.061 118.700 0.025 0.000 2.714 526 N HA -0.199 4.541 4.740 0.000 0.000 0.253 526 N C -0.265 175.270 175.510 0.042 0.000 1.024 526 N CA 0.762 53.829 53.050 0.028 0.000 0.726 526 N CB -0.561 37.941 38.487 0.025 0.000 0.908 526 N HN 0.411 nan 8.380 nan 0.000 0.542 527 A N -0.127 122.717 122.820 0.040 0.000 2.299 527 A HA 0.739 5.059 4.320 0.000 0.000 0.332 527 A C 0.428 178.036 177.584 0.041 0.000 1.131 527 A CA -0.178 51.892 52.037 0.055 0.000 0.844 527 A CB 0.864 19.888 19.000 0.040 0.000 1.251 527 A HN 0.335 nan 8.150 nan 0.000 0.486 528 T N 0.869 115.452 114.554 0.048 0.000 2.919 528 T HA 0.402 4.752 4.350 0.000 0.000 0.302 528 T C -0.560 174.107 174.700 -0.054 0.000 1.031 528 T CA 0.555 62.661 62.100 0.011 0.000 1.127 528 T CB 0.163 69.027 68.868 -0.006 0.000 0.952 528 T HN 0.530 nan 8.240 nan 0.000 0.540 529 L N 5.178 126.373 121.223 -0.046 0.000 2.372 529 L HA 0.751 5.091 4.340 0.000 0.000 0.274 529 L C -0.859 175.965 176.870 -0.076 0.000 0.988 529 L CA -0.710 54.092 54.840 -0.064 0.000 0.833 529 L CB 1.584 43.617 42.059 -0.044 0.000 1.236 529 L HN 0.457 nan 8.230 nan 0.000 0.410 530 V N 4.286 124.134 119.914 -0.110 0.000 2.735 530 V HA 0.664 4.784 4.120 0.000 0.000 0.310 530 V C -0.908 175.087 176.094 -0.166 0.000 1.061 530 V CA -0.363 61.864 62.300 -0.122 0.000 0.913 530 V CB 1.956 33.701 31.823 -0.130 0.000 1.005 530 V HN 0.860 nan 8.190 nan 0.000 0.428 534 F N 1.060 121.041 119.950 0.052 0.000 2.444 534 F HA 0.322 4.849 4.527 0.000 0.000 0.342 534 F C 1.243 177.168 175.800 0.208 0.000 1.121 534 F CA -0.586 57.465 58.000 0.085 0.000 0.997 534 F CB 1.997 41.014 39.000 0.028 0.000 1.130 534 F HN -0.243 nan 8.300 nan 0.000 0.454 535 V N 2.104 122.169 119.914 0.252 0.000 3.052 535 V HA 0.034 4.154 4.120 0.000 0.000 0.254 535 V C 0.286 176.428 176.094 0.080 0.000 1.100 535 V CA 0.981 63.339 62.300 0.096 0.000 1.112 535 V CB -0.261 31.500 31.823 -0.103 0.000 0.738 535 V HN 0.673 nan 8.190 nan 0.000 0.469 536 K N 0.316 120.802 120.400 0.143 0.000 2.582 536 K HA 0.294 4.614 4.320 0.000 0.000 0.259 536 K C -3.198 173.483 176.600 0.136 0.000 0.973 536 K CA -1.312 55.034 56.287 0.099 0.000 0.880 536 K CB 2.429 34.948 32.500 0.033 0.000 1.310 536 K HN -0.098 nan 8.250 nan 0.000 0.443 537 P HA 0.076 nan 4.420 nan 0.000 0.271 537 P C -0.887 176.445 177.300 0.052 0.000 1.216 537 P CA -0.665 62.442 63.100 0.011 0.000 0.776 537 P CB 0.488 32.148 31.700 -0.067 0.000 0.881 538 L N 2.964 124.227 121.223 0.067 0.000 2.395 538 L HA 0.183 4.523 4.340 0.000 0.000 0.269 538 L C 0.728 177.629 176.870 0.052 0.000 1.133 538 L CA 0.163 55.069 54.840 0.109 0.000 0.812 538 L CB -0.026 42.096 42.059 0.105 0.000 1.125 538 L HN 0.318 nan 8.230 nan 0.000 0.452 539 D N 2.984 123.419 120.400 0.057 0.000 2.545 539 D HA -0.001 4.639 4.640 0.000 0.000 0.227 539 D C 1.024 177.323 176.300 -0.001 0.000 1.150 539 D CA 0.202 54.205 54.000 0.005 0.000 1.046 539 D CB 0.390 41.191 40.800 0.003 0.000 1.098 539 D HN 0.573 nan 8.370 nan 0.000 0.502 540 E N 1.560 121.756 120.200 -0.005 0.000 2.049 540 E HA -0.254 4.096 4.350 0.000 0.000 0.198 540 E C 1.911 178.463 176.600 -0.079 0.000 1.007 540 E CA 1.396 57.774 56.400 -0.037 0.000 0.809 540 E CB -0.016 29.680 29.700 -0.008 0.000 0.749 540 E HN 0.534 nan 8.360 nan 0.000 0.450 541 A N 1.511 124.299 122.820 -0.054 0.000 1.892 541 A HA -0.220 4.100 4.320 0.000 0.000 0.218 541 A C 2.220 179.776 177.584 -0.046 0.000 1.188 541 A CA 1.506 53.511 52.037 -0.052 0.000 0.631 541 A CB -0.674 18.310 19.000 -0.026 0.000 0.822 541 A HN 0.225 nan 8.150 nan 0.000 0.447 542 L N -0.167 121.035 121.223 -0.035 0.000 2.083 542 L HA -0.088 4.252 4.340 0.000 0.000 0.209 542 L C 2.244 179.093 176.870 -0.035 0.000 1.083 542 L CA 1.581 56.403 54.840 -0.030 0.000 0.752 542 L CB -0.467 41.575 42.059 -0.030 0.000 0.899 542 L HN 0.462 nan 8.230 nan 0.000 0.433 543 I N -1.145 119.401 120.570 -0.040 0.000 2.179 543 I HA -0.349 3.821 4.170 0.000 0.000 0.242 543 I C 2.352 178.442 176.117 -0.045 0.000 1.088 543 I CA 1.436 62.714 61.300 -0.036 0.000 1.357 543 I CB -0.324 37.661 38.000 -0.024 0.000 1.051 543 I HN 0.245 nan 8.210 nan 0.000 0.409 544 L N 0.136 121.309 121.223 -0.083 0.000 2.046 544 L HA -0.165 4.175 4.340 0.000 0.000 0.208 544 L C 1.367 178.222 176.870 -0.024 0.000 1.077 544 L CA 0.960 55.750 54.840 -0.083 0.000 0.747 544 L CB -0.705 41.262 42.059 -0.152 0.000 0.896 544 L HN 0.276 nan 8.230 nan 0.000 0.432 548 A N 0.714 123.579 122.820 0.074 0.000 2.178 548 A HA 0.358 4.678 4.320 0.000 0.000 0.211 548 A C 1.673 179.278 177.584 0.035 0.000 1.157 548 A CA 1.952 54.018 52.037 0.047 0.000 0.780 548 A CB -0.449 18.567 19.000 0.028 0.000 0.828 548 A HN 1.328 nan 8.150 nan 0.000 0.476 549 S N -1.325 114.416 115.700 0.069 0.000 2.663 549 S HA 0.415 4.885 4.470 0.000 0.000 0.243 549 S C -0.118 174.250 174.600 -0.386 0.000 1.009 549 S CA -0.540 57.601 58.200 -0.097 0.000 0.988 549 S CB -0.261 62.877 63.200 -0.102 0.000 0.896 549 S HN 0.517 nan 8.310 nan 0.000 0.502 550 H N 0.186 119.265 119.070 0.014 0.000 3.016 550 H HA 0.466 5.022 4.556 0.000 0.000 0.362 550 H C 0.170 175.515 175.328 0.028 0.000 1.233 550 H CA -0.831 55.230 56.048 0.022 0.000 1.124 550 H CB 1.110 30.888 29.762 0.028 0.000 1.850 550 H HN 0.015 nan 8.280 nan 0.000 0.549 551 E N 0.457 120.745 120.200 0.147 0.000 2.170 551 E HA 0.310 4.660 4.350 0.000 0.000 0.191 551 E C -0.002 176.668 176.600 0.118 0.000 0.981 551 E CA 0.721 57.175 56.400 0.091 0.000 0.830 551 E CB 0.561 30.293 29.700 0.054 0.000 0.775 551 E HN 0.487 nan 8.360 nan 0.000 0.470 552 A N 0.468 123.390 122.820 0.170 0.000 2.609 552 A HA 0.645 4.965 4.320 0.000 0.000 0.291 552 A C -1.551 176.137 177.584 0.174 0.000 1.096 552 A CA -0.749 51.417 52.037 0.215 0.000 0.684 552 A CB 1.102 20.292 19.000 0.317 0.000 1.282 552 A HN 0.047 nan 8.150 nan 0.000 0.412 553 L N 0.248 121.562 121.223 0.152 0.000 2.341 553 L HA 0.811 5.152 4.340 0.000 0.000 0.267 553 L C -1.004 175.860 176.870 -0.010 0.000 1.009 553 L CA -1.205 53.656 54.840 0.036 0.000 0.819 553 L CB 2.074 44.141 42.059 0.012 0.000 1.323 553 L HN 0.428 nan 8.230 nan 0.000 0.425 554 V N -0.048 119.830 119.914 -0.058 0.000 2.525 554 V HA 0.435 4.555 4.120 0.000 0.000 0.299 554 V C -0.059 175.990 176.094 -0.076 0.000 1.034 554 V CA -0.576 61.654 62.300 -0.116 0.000 0.863 554 V CB 2.027 33.793 31.823 -0.095 0.000 0.999 554 V HN 0.902 nan 8.190 nan 0.000 0.423 555 T N 1.879 116.391 114.554 -0.071 0.000 2.867 555 T HA 0.835 5.185 4.350 0.000 0.000 0.282 555 T C -0.669 174.040 174.700 0.014 0.000 1.000 555 T CA -0.720 61.402 62.100 0.036 0.000 1.042 555 T CB 1.805 70.722 68.868 0.080 0.000 0.973 555 T HN 0.371 nan 8.240 nan 0.000 0.465 556 V N 3.173 123.146 119.914 0.098 0.000 2.623 556 V HA 0.693 4.814 4.120 0.000 0.000 0.304 556 V C -0.582 175.573 176.094 0.102 0.000 1.054 556 V CA -0.845 61.479 62.300 0.039 0.000 0.882 556 V CB 1.368 33.188 31.823 -0.006 0.000 1.002 556 V HN 1.166 nan 8.190 nan 0.000 0.424 557 E N 2.385 122.586 120.200 0.002 0.000 2.375 557 E HA 0.456 4.806 4.350 0.000 0.000 0.280 557 E C -0.978 175.562 176.600 -0.100 0.000 0.972 557 E CA -0.873 55.507 56.400 -0.033 0.000 0.782 557 E CB 2.530 32.161 29.700 -0.115 0.000 1.229 557 E HN 0.580 nan 8.360 nan 0.000 0.439 558 E N 2.136 122.264 120.200 -0.119 0.000 2.201 558 E HA 0.205 4.555 4.350 0.000 0.000 0.272 558 E C -1.206 175.271 176.600 -0.204 0.000 1.228 558 E CA -0.062 56.246 56.400 -0.152 0.000 1.305 558 E CB -0.002 29.612 29.700 -0.142 0.000 1.381 558 E HN 0.463 nan 8.360 nan 0.000 0.475 559 N N -0.060 118.508 118.700 -0.219 0.000 2.708 559 N HA 0.422 5.162 4.740 0.000 0.000 0.257 559 N C -1.392 173.970 175.510 -0.247 0.000 1.373 559 N CA -0.479 52.412 53.050 -0.265 0.000 0.843 559 N CB 1.462 39.799 38.487 -0.250 0.000 1.503 559 N HN 0.158 nan 8.380 nan 0.000 0.504 560 A N 1.339 124.009 122.820 -0.251 0.000 2.555 560 A HA 0.205 4.525 4.320 0.000 0.000 0.233 560 A C 0.515 178.015 177.584 -0.140 0.000 1.060 560 A CA 0.172 52.112 52.037 -0.162 0.000 0.759 560 A CB -0.487 18.531 19.000 0.029 0.000 0.995 560 A HN 0.608 nan 8.150 nan 0.000 0.506 564 G N 0.160 108.884 108.800 -0.127 0.000 2.494 564 G HA2 0.553 4.513 3.960 0.000 0.000 0.270 564 G HA3 0.553 4.513 3.960 0.000 0.000 0.270 564 G C 1.531 176.274 174.900 -0.262 0.000 1.423 564 G CA 0.456 45.442 45.100 -0.191 0.000 1.055 564 G HN 0.801 nan 8.290 nan 0.000 0.536 565 A N -0.761 121.816 122.820 -0.405 0.000 1.865 565 A HA 0.030 4.350 4.320 0.000 0.000 0.217 565 A C 2.621 179.864 177.584 -0.569 0.000 1.191 565 A CA 2.566 54.186 52.037 -0.695 0.000 0.623 565 A CB -1.319 16.891 19.000 -1.317 0.000 0.826 565 A HN 1.113 nan 8.150 nan 0.000 0.444 566 G N -1.077 107.488 108.800 -0.391 0.000 2.442 566 G HA2 -0.209 3.752 3.960 0.000 0.000 0.219 566 G HA3 -0.209 3.752 3.960 0.000 0.000 0.219 566 G C 1.892 176.719 174.900 -0.122 0.000 1.141 566 G CA 1.538 46.532 45.100 -0.177 0.000 0.763 566 G HN 0.577 nan 8.290 nan 0.000 0.554 567 S N 0.431 116.049 115.700 -0.137 0.000 2.370 567 S HA -0.035 4.435 4.470 0.000 0.000 0.226 567 S C 2.520 177.080 174.600 -0.066 0.000 1.033 567 S CA 1.921 60.068 58.200 -0.088 0.000 1.011 567 S CB -0.684 62.463 63.200 -0.089 0.000 0.852 567 S HN 0.467 nan 8.310 nan 0.000 0.457 568 G N 0.481 109.225 108.800 -0.094 0.000 2.422 568 G HA2 -0.109 3.852 3.960 0.000 0.000 0.218 568 G HA3 -0.109 3.852 3.960 0.000 0.000 0.218 568 G C 1.456 176.350 174.900 -0.010 0.000 1.140 568 G CA 0.988 46.056 45.100 -0.053 0.000 0.775 568 G HN 0.476 nan 8.290 nan 0.000 0.545 569 V N 1.642 121.552 119.914 -0.007 0.000 2.343 569 V HA -0.195 3.925 4.120 0.000 0.000 0.247 569 V C 2.642 178.755 176.094 0.033 0.000 1.051 569 V CA 1.811 64.138 62.300 0.044 0.000 1.036 569 V CB -0.437 31.436 31.823 0.083 0.000 0.654 569 V HN 0.335 nan 8.190 nan 0.000 0.451 570 N N 0.334 119.043 118.700 0.015 0.000 2.120 570 N HA -0.184 4.556 4.740 0.000 0.000 0.188 570 N C 1.802 177.334 175.510 0.036 0.000 1.024 570 N CA 1.556 54.621 53.050 0.025 0.000 0.852 570 N CB -0.302 38.192 38.487 0.011 0.000 1.003 570 N HN 0.618 nan 8.380 nan 0.000 0.424 571 E N 0.506 120.722 120.200 0.028 0.000 2.058 571 E HA -0.110 4.241 4.350 0.000 0.000 0.194 571 E C 2.037 178.681 176.600 0.074 0.000 0.997 571 E CA 0.998 57.421 56.400 0.039 0.000 0.801 571 E CB -0.046 29.668 29.700 0.024 0.000 0.746 571 E HN 0.077 nan 8.360 nan 0.000 0.450 572 V N 1.763 121.727 119.914 0.083 0.000 2.332 572 V HA -0.201 3.919 4.120 0.000 0.000 0.248 572 V C 1.679 177.883 176.094 0.183 0.000 1.055 572 V CA 1.153 63.535 62.300 0.138 0.000 1.038 572 V CB -0.519 31.346 31.823 0.071 0.000 0.651 572 V HN 0.154 nan 8.190 nan 0.000 0.450 576 H N 0.100 119.180 119.070 0.016 0.000 2.526 576 H HA 0.392 4.948 4.556 0.000 0.000 0.274 576 H C 0.791 176.130 175.328 0.017 0.000 0.999 576 H CA 0.700 56.758 56.048 0.016 0.000 1.157 576 H CB 0.227 29.999 29.762 0.018 0.000 1.407 576 H HN 0.487 nan 8.280 nan 0.000 0.568 577 R N 1.381 121.945 120.500 0.106 0.000 3.333 577 R HA -0.165 4.175 4.340 0.000 0.000 0.256 577 R C -1.074 175.272 176.300 0.075 0.000 1.010 577 R CA 0.292 56.434 56.100 0.070 0.000 0.680 577 R CB -0.934 29.392 30.300 0.043 0.000 1.102 577 R HN 0.068 nan 8.270 nan 0.000 0.440 578 K N 0.957 121.410 120.400 0.088 0.000 2.800 578 K HA 0.225 4.545 4.320 0.000 0.000 0.185 578 K C -2.384 174.252 176.600 0.061 0.000 1.082 578 K CA -1.554 54.774 56.287 0.068 0.000 0.978 578 K CB 1.530 34.068 32.500 0.063 0.000 1.364 578 K HN 0.194 nan 8.250 nan 0.000 0.592 579 P HA 0.008 nan 4.420 nan 0.000 0.252 579 P C -0.075 177.261 177.300 0.060 0.000 1.635 579 P CA -0.060 63.074 63.100 0.056 0.000 1.206 579 P CB -0.001 31.727 31.700 0.047 0.000 1.911 580 V N 5.925 125.880 119.914 0.070 0.000 2.439 580 V HA 0.250 4.370 4.120 0.000 0.000 0.282 580 V C -1.515 174.650 176.094 0.119 0.000 1.039 580 V CA -1.920 60.429 62.300 0.083 0.000 0.913 580 V CB 1.254 33.126 31.823 0.082 0.000 0.983 580 V HN 0.382 nan 8.190 nan 0.000 0.460 581 P HA 0.155 nan 4.420 nan 0.000 0.268 581 P C -0.873 176.667 177.300 0.399 0.000 1.204 581 P CA 0.278 63.538 63.100 0.267 0.000 0.768 581 P CB 1.506 33.315 31.700 0.181 0.000 0.842 582 V N 5.159 125.281 119.914 0.347 0.000 2.623 582 V HA 0.372 4.492 4.120 0.000 0.000 0.304 582 V C -1.184 174.749 176.094 -0.267 0.000 1.054 582 V CA -1.146 61.212 62.300 0.095 0.000 0.882 582 V CB 1.946 33.790 31.823 0.034 0.000 1.002 582 V HN 0.388 nan 8.190 nan 0.000 0.424 583 L N 6.882 127.619 121.223 -0.811 0.000 2.260 583 L HA 0.587 4.928 4.340 0.000 0.000 0.289 583 L C -0.111 176.450 176.870 -0.514 0.000 1.057 583 L CA 0.262 54.426 54.840 -1.127 0.000 0.811 583 L CB 0.841 41.914 42.059 -1.643 0.000 1.184 583 L HN 0.731 nan 8.230 nan 0.000 0.429 584 N N 7.052 125.531 118.700 -0.368 0.000 2.420 584 N HA 0.325 5.065 4.740 0.000 0.000 0.249 584 N C -0.603 174.780 175.510 -0.212 0.000 1.033 584 N CA -0.018 52.899 53.050 -0.222 0.000 0.944 584 N CB 1.182 39.571 38.487 -0.163 0.000 1.113 584 N HN 0.574 nan 8.380 nan 0.000 0.502 585 I N 1.249 121.714 120.570 -0.174 0.000 2.353 585 I HA 0.553 4.723 4.170 0.000 0.000 0.293 585 I C 1.081 177.122 176.117 -0.126 0.000 0.992 585 I CA -0.281 60.931 61.300 -0.147 0.000 1.268 585 I CB 1.487 39.413 38.000 -0.124 0.000 1.387 585 I HN 0.514 nan 8.210 nan 0.000 0.478 586 G N 5.632 114.352 108.800 -0.134 0.000 2.393 586 G HA2 0.322 4.282 3.960 0.000 0.000 0.264 586 G HA3 0.322 4.282 3.960 0.000 0.000 0.264 586 G C -1.462 173.335 174.900 -0.172 0.000 1.221 586 G CA -0.931 44.081 45.100 -0.147 0.000 0.912 586 G HN 0.357 nan 8.290 nan 0.000 0.483 587 L N 1.982 123.079 121.223 -0.209 0.000 2.349 587 L HA 0.389 4.729 4.340 0.000 0.000 0.275 587 L C -1.976 174.712 176.870 -0.303 0.000 1.115 587 L CA -1.495 53.181 54.840 -0.272 0.000 0.820 587 L CB 1.252 43.124 42.059 -0.312 0.000 1.135 587 L HN 0.236 nan 8.230 nan 0.000 0.445 588 P HA -0.026 nan 4.420 nan 0.000 0.271 588 P C -0.652 176.376 177.300 -0.454 0.000 1.244 588 P CA -0.334 62.501 63.100 -0.442 0.000 0.793 588 P CB 0.460 31.758 31.700 -0.671 0.000 0.984 589 D N 0.638 120.901 120.400 -0.229 0.000 2.934 589 D HA 0.230 4.870 4.640 0.000 0.000 0.237 589 D C -1.099 175.175 176.300 -0.043 0.000 1.158 589 D CA 0.010 53.929 54.000 -0.135 0.000 0.971 589 D CB -1.316 39.455 40.800 -0.048 0.000 1.123 589 D HN 0.180 nan 8.370 nan 0.000 0.467 590 F N -1.588 118.265 119.950 -0.162 0.000 2.703 590 F HA 0.462 4.989 4.527 0.000 0.000 0.308 590 F C -1.481 174.211 175.800 -0.179 0.000 1.126 590 F CA -1.850 56.042 58.000 -0.179 0.000 0.959 590 F CB 0.170 39.147 39.000 -0.040 0.000 1.297 590 F HN -0.308 nan 8.300 nan 0.000 0.441 591 F N 3.204 123.365 119.950 0.351 0.000 2.529 591 F HA 0.444 4.971 4.527 0.000 0.000 0.365 591 F C 0.752 176.739 175.800 0.311 0.000 1.102 591 F CA -0.426 57.718 58.000 0.241 0.000 1.271 591 F CB 0.447 39.558 39.000 0.184 0.000 1.120 591 F HN 0.353 nan 8.300 nan 0.000 0.579 592 I N 3.828 124.584 120.570 0.311 0.000 2.365 592 I HA 0.325 4.496 4.170 0.000 0.000 0.291 592 I C -2.376 173.867 176.117 0.210 0.000 1.004 592 I CA -2.167 59.284 61.300 0.251 0.000 1.311 592 I CB 0.644 38.690 38.000 0.076 0.000 1.401 592 I HN 0.304 nan 8.210 nan 0.000 0.491 593 P HA 0.097 nan 4.420 nan 0.000 0.273 593 P C -0.715 176.641 177.300 0.094 0.000 1.250 593 P CA -0.366 62.810 63.100 0.127 0.000 0.793 593 P CB 0.434 32.197 31.700 0.105 0.000 1.011 594 Q N -0.137 119.709 119.800 0.075 0.000 2.524 594 Q HA 0.464 4.804 4.340 0.000 0.000 0.246 594 Q C 0.463 176.496 176.000 0.054 0.000 1.063 594 Q CA 0.599 56.441 55.803 0.065 0.000 0.945 594 Q CB -0.021 28.752 28.738 0.058 0.000 1.292 594 Q HN 0.731 nan 8.270 nan 0.000 0.518 595 G N -0.096 108.733 108.800 0.048 0.000 2.347 595 G HA2 -0.029 3.931 3.960 0.000 0.000 0.321 595 G HA3 -0.029 3.931 3.960 0.000 0.000 0.321 595 G C -0.993 173.926 174.900 0.032 0.000 1.412 595 G CA -1.047 44.076 45.100 0.038 0.000 0.990 595 G HN 0.450 nan 8.290 nan 0.000 0.637 596 T N 0.992 115.562 114.554 0.026 0.000 2.900 596 T HA 0.219 4.569 4.350 0.000 0.000 0.307 596 T C 1.877 176.586 174.700 0.015 0.000 1.065 596 T CA 0.528 62.641 62.100 0.021 0.000 1.105 596 T CB 1.147 70.026 68.868 0.019 0.000 0.979 596 T HN 0.562 nan 8.240 nan 0.000 0.544 597 Q N 1.171 120.976 119.800 0.010 0.000 2.030 597 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 597 Q C 2.321 178.321 176.000 -0.000 0.000 0.986 597 Q CA 1.728 57.531 55.803 -0.000 0.000 0.843 597 Q CB -0.097 28.639 28.738 -0.004 0.000 0.904 597 Q HN 0.782 nan 8.270 nan 0.000 0.420 598 E N 1.037 121.240 120.200 0.005 0.000 2.058 598 E HA -0.171 4.180 4.350 0.000 0.000 0.194 598 E C 0.179 176.783 176.600 0.006 0.000 0.997 598 E CA 0.621 57.024 56.400 0.005 0.000 0.801 598 E CB 0.142 29.847 29.700 0.008 0.000 0.746 598 E HN 0.314 nan 8.360 nan 0.000 0.450 602 A N 1.420 124.240 122.820 0.001 0.000 1.873 602 A HA -0.163 4.157 4.320 0.000 0.000 0.215 602 A C 1.805 179.397 177.584 0.013 0.000 1.186 602 A CA 1.885 53.926 52.037 0.006 0.000 0.616 602 A CB -0.384 18.621 19.000 0.009 0.000 0.823 602 A HN 0.381 nan 8.150 nan 0.000 0.442 603 E N -0.318 119.894 120.200 0.021 0.000 2.204 603 E HA -0.075 4.275 4.350 0.000 0.000 0.194 603 E C 1.389 178.016 176.600 0.045 0.000 0.989 603 E CA 0.700 57.122 56.400 0.036 0.000 0.824 603 E CB -0.127 29.601 29.700 0.047 0.000 0.756 603 E HN 0.634 nan 8.360 nan 0.000 0.477 604 L N -0.756 120.483 121.223 0.027 0.000 2.592 604 L HA 0.256 4.596 4.340 0.000 0.000 0.227 604 L C 1.241 178.108 176.870 -0.005 0.000 1.127 604 L CA 0.305 55.154 54.840 0.015 0.000 0.884 604 L CB 0.332 42.374 42.059 -0.029 0.000 1.065 604 L HN 0.315 nan 8.230 nan 0.000 0.457 605 G N 0.846 109.646 108.800 -0.001 0.000 2.160 605 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 605 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 605 G C 0.441 175.328 174.900 -0.022 0.000 1.022 605 G CA 0.000 45.096 45.100 -0.007 0.000 0.741 605 G HN 0.336 nan 8.290 nan 0.000 0.508 606 L N 0.681 121.887 121.223 -0.028 0.000 2.783 606 L HA 0.309 4.649 4.340 0.000 0.000 0.236 606 L C 0.688 177.542 176.870 -0.028 0.000 1.225 606 L CA 0.084 54.901 54.840 -0.038 0.000 1.026 606 L CB -0.242 41.785 42.059 -0.053 0.000 1.314 606 L HN 0.455 nan 8.230 nan 0.000 0.489 607 D N -1.926 118.463 120.400 -0.018 0.000 2.467 607 D HA 0.435 5.075 4.640 0.000 0.000 0.245 607 D C 1.040 177.334 176.300 -0.010 0.000 1.038 607 D CA -0.270 53.722 54.000 -0.012 0.000 1.038 607 D CB 1.140 41.936 40.800 -0.006 0.000 1.278 607 D HN -0.124 nan 8.370 nan 0.000 0.564 608 A N 0.623 123.439 122.820 -0.007 0.000 1.859 608 A HA -0.123 4.197 4.320 0.000 0.000 0.218 608 A C 2.176 179.760 177.584 0.000 0.000 1.209 608 A CA 3.381 55.416 52.037 -0.004 0.000 0.639 608 A CB -1.602 17.398 19.000 -0.001 0.000 0.835 608 A HN 0.794 nan 8.150 nan 0.000 0.450 609 A N -0.477 122.345 122.820 0.003 0.000 1.892 609 A HA 0.215 4.535 4.320 0.000 0.000 0.218 609 A C 1.854 179.443 177.584 0.008 0.000 1.188 609 A CA 1.739 53.780 52.037 0.007 0.000 0.631 609 A CB -1.669 17.336 19.000 0.008 0.000 0.822 609 A HN 1.129 nan 8.150 nan 0.000 0.447 613 A N 1.843 124.682 122.820 0.031 0.000 1.883 613 A HA -0.218 4.102 4.320 0.000 0.000 0.217 613 A C 1.939 179.555 177.584 0.054 0.000 1.186 613 A CA 2.047 54.107 52.037 0.038 0.000 0.624 613 A CB -0.463 18.555 19.000 0.029 0.000 0.822 613 A HN 0.197 nan 8.150 nan 0.000 0.444 614 K N -0.539 119.886 120.400 0.042 0.000 2.063 614 K HA -0.088 4.232 4.320 0.000 0.000 0.208 614 K C 1.810 178.474 176.600 0.106 0.000 1.048 614 K CA 1.610 57.927 56.287 0.049 0.000 0.928 614 K CB -0.385 32.111 32.500 -0.006 0.000 0.713 614 K HN 0.574 nan 8.250 nan 0.000 0.442 615 I N 0.865 121.494 120.570 0.097 0.000 2.226 615 I HA -0.276 3.894 4.170 0.000 0.000 0.245 615 I C 2.047 178.297 176.117 0.223 0.000 1.100 615 I CA 1.077 62.488 61.300 0.185 0.000 1.374 615 I CB -0.149 37.927 38.000 0.126 0.000 1.057 615 I HN 0.033 nan 8.210 nan 0.000 0.413 616 K N 1.332 121.812 120.400 0.133 0.000 1.985 616 K HA -0.096 4.224 4.320 0.000 0.000 0.210 616 K C 2.218 178.882 176.600 0.107 0.000 1.047 616 K CA 1.757 58.104 56.287 0.100 0.000 0.932 616 K CB -0.914 31.625 32.500 0.065 0.000 0.716 616 K HN 0.280 nan 8.250 nan 0.000 0.439 617 A N 0.029 122.917 122.820 0.114 0.000 1.873 617 A HA -0.238 4.082 4.320 0.000 0.000 0.218 617 A C 2.173 179.852 177.584 0.159 0.000 1.193 617 A CA 1.970 54.074 52.037 0.111 0.000 0.629 617 A CB -1.271 17.793 19.000 0.106 0.000 0.826 617 A HN 0.585 nan 8.150 nan 0.000 0.447 618 W N 0.563 121.867 121.300 0.006 0.000 2.333 618 W HA -0.178 4.482 4.660 0.000 0.000 0.316 618 W C 1.821 178.344 176.519 0.007 0.000 1.215 618 W CA 2.017 59.366 57.345 0.006 0.000 1.278 618 W CB -0.584 28.879 29.460 0.005 0.000 1.154 618 W HN 0.262 nan 8.180 nan 0.000 0.486 619 L N 0.537 121.757 121.223 -0.005 0.000 2.362 619 L HA -0.107 4.233 4.340 0.000 0.000 0.219 619 L C 2.423 179.203 176.870 -0.151 0.000 1.134 619 L CA 1.047 55.768 54.840 -0.198 0.000 0.807 619 L CB -1.073 40.959 42.059 -0.044 0.000 0.927 619 L HN 0.110 nan 8.230 nan 0.000 0.447 620 A N -0.521 122.259 122.820 -0.066 0.000 2.218 620 A HA 0.185 4.505 4.320 0.000 0.000 0.209 620 A C 1.246 178.794 177.584 -0.060 0.000 1.168 620 A CA -0.075 51.934 52.037 -0.047 0.000 0.804 620 A CB -0.161 18.836 19.000 -0.005 0.000 0.834 620 A HN 0.203 nan 8.150 nan 0.000 0.482 621 L N 0.000 121.168 121.223 -0.092 0.000 2.949 621 L HA 0.000 4.340 4.340 0.000 0.000 0.249 621 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 621 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 621 L HN 0.000 nan 8.230 nan 0.000 0.502