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 1xwo_1_B DATA FIRST_RESID 16 DATA SEQUENCE STDPIMQMLS TSMSTEQRLS EVDIQASIAY AKALEKAGIL TKTELEKILS DATA SEQUENCE GLEKISEEWS KGVFVVTQSD EDIHTANERR LKELIGDIAG KLNTGRSRNE DATA SEQUENCE QVVTDLKLFM KNSLSVISTH LLQLIKTLVE RAAIEIDVIL PGYTHLQKAQ DATA SEQUENCE PIRWSQFLLS HAVALTRDSE RLGEVKRRIN VLPLGSGALA GNPLDIDREM DATA SEQUENCE LRSELDFASI SLNSMDAISE RDFVVEFLSV ATLLMIHLSK MAEDLIIYST DATA SEQUENCE SEFGFLTLSD AFSTGSSLMP QKKNPDSLEL IRSKAGRVFG RLASILMVLK DATA SEQUENCE GLPSTYNKDL QEDKEAVFDV VDTLTAVLQV ATGVISTLQI SKENMEKALT DATA SEQUENCE PEMLSTDLAL YLVRKGMPFR QAHTASGKAV HLAETKGITI NNLTLEDLKS DATA SEQUENCE ISPLFSSDVS QVFNFVNSVE QYTAMGGTAK SSVTTQIEHL RELMKKQK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.604 174.600 0.006 0.000 1.055 16 S CA 0.000 58.204 58.200 0.006 0.000 1.107 16 S CB 0.000 63.203 63.200 0.005 0.000 0.593 17 T N 3.977 118.535 114.554 0.007 0.000 2.765 17 T HA -0.061 4.293 4.350 0.007 0.000 0.275 17 T C -0.091 174.612 174.700 0.006 0.000 1.007 17 T CA 0.819 62.924 62.100 0.007 0.000 1.175 17 T CB -0.047 68.826 68.868 0.009 0.000 0.993 17 T HN 0.273 nan 8.240 nan 0.000 0.510 18 D N 5.393 125.796 120.400 0.004 0.000 2.531 18 D HA -0.048 4.596 4.640 0.007 0.000 0.239 18 D C -0.903 175.400 176.300 0.004 0.000 1.144 18 D CA -1.518 52.483 54.000 0.003 0.000 0.869 18 D CB 1.124 41.924 40.800 0.001 0.000 1.160 18 D HN 0.228 nan 8.370 nan 0.000 0.484 19 P HA -0.178 nan 4.420 nan 0.000 0.214 19 P C 1.890 179.192 177.300 0.003 0.000 1.163 19 P CA 1.060 64.163 63.100 0.005 0.000 0.889 19 P CB 0.192 31.895 31.700 0.005 0.000 0.790 20 I N -1.364 119.207 120.570 0.002 0.000 2.454 20 I HA -0.178 3.996 4.170 0.007 0.000 0.254 20 I C 2.750 178.866 176.117 -0.002 0.000 1.156 20 I CA 0.979 62.279 61.300 -0.000 0.000 1.433 20 I CB -0.559 37.440 38.000 -0.002 0.000 1.082 20 I HN -0.075 nan 8.210 nan 0.000 0.432 21 M N 0.511 120.110 119.600 -0.001 0.000 2.213 21 M HA -0.215 4.269 4.480 0.007 0.000 0.263 21 M C 2.191 178.490 176.300 -0.002 0.000 1.062 21 M CA 1.893 57.192 55.300 -0.002 0.000 1.105 21 M CB -0.384 32.215 32.600 -0.001 0.000 1.385 21 M HN 0.344 nan 8.290 nan 0.000 0.417 22 Q N -0.920 118.880 119.800 0.001 0.000 2.167 22 Q HA -0.115 4.229 4.340 0.007 0.000 0.202 22 Q C 1.761 177.761 176.000 0.000 0.000 0.970 22 Q CA 0.900 56.704 55.803 0.003 0.000 0.855 22 Q CB -0.239 28.503 28.738 0.007 0.000 0.911 22 Q HN 0.387 nan 8.270 nan 0.000 0.438 23 M N 0.206 119.805 119.600 -0.001 0.000 2.521 23 M HA -0.116 4.368 4.480 0.007 0.000 0.260 23 M C 1.253 177.549 176.300 -0.008 0.000 1.068 23 M CA 1.116 56.414 55.300 -0.002 0.000 1.060 23 M CB -0.369 32.229 32.600 -0.003 0.000 1.398 23 M HN 0.225 nan 8.290 nan 0.000 0.473 24 L N -1.487 119.730 121.223 -0.010 0.000 2.470 24 L HA 0.066 4.410 4.340 0.007 0.000 0.219 24 L C 1.452 178.311 176.870 -0.019 0.000 1.071 24 L CA 0.696 55.526 54.840 -0.017 0.000 0.850 24 L CB -0.145 41.903 42.059 -0.019 0.000 1.040 24 L HN 0.216 nan 8.230 nan 0.000 0.475 25 S N -2.254 113.438 115.700 -0.013 0.000 2.499 25 S HA 0.395 4.869 4.470 0.007 0.000 0.238 25 S C 0.154 174.748 174.600 -0.010 0.000 1.205 25 S CA -0.377 57.816 58.200 -0.012 0.000 1.203 25 S CB -0.090 63.108 63.200 -0.004 0.000 0.954 25 S HN 0.095 nan 8.310 nan 0.000 0.484 26 T N 1.517 116.065 114.554 -0.010 0.000 3.816 26 T HA 0.182 4.536 4.350 0.007 0.000 0.232 26 T C 0.072 174.771 174.700 -0.003 0.000 1.125 26 T CA -0.576 61.522 62.100 -0.003 0.000 1.609 26 T CB 0.230 69.102 68.868 0.006 0.000 0.805 26 T HN 0.381 nan 8.240 nan 0.000 0.647 27 S N 2.098 117.790 115.700 -0.013 0.000 2.994 27 S HA 0.132 4.606 4.470 0.007 0.000 0.247 27 S C 1.963 176.565 174.600 0.003 0.000 1.323 27 S CA -0.622 57.574 58.200 -0.007 0.000 1.246 27 S CB -0.198 62.988 63.200 -0.024 0.000 0.994 27 S HN 0.297 nan 8.310 nan 0.000 0.484 28 M N 2.630 122.238 119.600 0.013 0.000 2.151 28 M HA -0.181 4.303 4.480 0.007 0.000 0.256 28 M C 2.557 178.873 176.300 0.027 0.000 1.072 28 M CA 1.912 57.228 55.300 0.027 0.000 1.090 28 M CB -1.654 30.976 32.600 0.051 0.000 1.294 28 M HN 0.593 nan 8.290 nan 0.000 0.415 29 S N -0.691 115.029 115.700 0.034 0.000 2.365 29 S HA -0.180 4.294 4.470 0.007 0.000 0.225 29 S C 1.824 176.433 174.600 0.014 0.000 1.039 29 S CA 2.538 60.757 58.200 0.031 0.000 1.033 29 S CB -0.480 62.741 63.200 0.035 0.000 0.887 29 S HN 0.639 nan 8.310 nan 0.000 0.447 30 T N 2.391 116.969 114.554 0.040 0.000 2.674 30 T HA -0.076 4.278 4.350 0.007 0.000 0.265 30 T C 1.781 176.535 174.700 0.090 0.000 1.039 30 T CA 1.455 63.622 62.100 0.112 0.000 1.150 30 T CB -0.606 68.333 68.868 0.118 0.000 0.864 30 T HN 0.486 nan 8.240 nan 0.000 0.427 31 E N 1.796 122.004 120.200 0.014 0.000 2.130 31 E HA -0.225 4.129 4.350 0.007 0.000 0.196 31 E C 2.376 178.868 176.600 -0.181 0.000 0.998 31 E CA 1.178 57.544 56.400 -0.057 0.000 0.806 31 E CB -0.433 29.227 29.700 -0.068 0.000 0.738 31 E HN 0.655 nan 8.360 nan 0.000 0.459 32 Q N 0.255 119.931 119.800 -0.208 0.000 2.156 32 Q HA -0.223 4.121 4.340 0.007 0.000 0.211 32 Q C 2.023 177.702 176.000 -0.536 0.000 0.995 32 Q CA 1.904 57.465 55.803 -0.404 0.000 0.877 32 Q CB -0.526 28.090 28.738 -0.202 0.000 0.920 32 Q HN 0.383 nan 8.270 nan 0.000 0.416 33 R N 0.309 120.555 120.500 -0.424 0.000 2.328 33 R HA 0.045 4.389 4.340 0.007 0.000 0.206 33 R C 1.136 177.159 176.300 -0.461 0.000 0.990 33 R CA 0.419 56.236 56.100 -0.472 0.000 1.085 33 R CB -0.023 29.925 30.300 -0.586 0.000 0.998 33 R HN 0.243 nan 8.270 nan 0.000 0.484 34 L N 1.072 122.060 121.223 -0.391 0.000 2.808 34 L HA 0.126 4.470 4.340 0.007 0.000 0.246 34 L C 1.760 178.478 176.870 -0.253 0.000 1.153 34 L CA 0.082 54.777 54.840 -0.241 0.000 0.956 34 L CB 0.537 42.526 42.059 -0.118 0.000 1.270 34 L HN 0.260 nan 8.230 nan 0.000 0.528 35 S N -0.436 114.965 115.700 -0.499 0.000 2.356 35 S HA -0.214 4.260 4.470 0.007 0.000 0.223 35 S C 1.786 176.164 174.600 -0.369 0.000 1.032 35 S CA 1.037 58.843 58.200 -0.656 0.000 1.005 35 S CB -0.136 62.022 63.200 -1.737 0.000 0.867 35 S HN 0.311 nan 8.310 nan 0.000 0.449 36 E N 1.580 121.601 120.200 -0.298 0.000 2.049 36 E HA -0.128 4.225 4.350 0.007 0.000 0.198 36 E C 2.418 178.992 176.600 -0.043 0.000 1.007 36 E CA 1.819 58.153 56.400 -0.110 0.000 0.809 36 E CB -0.933 28.728 29.700 -0.065 0.000 0.749 36 E HN 0.628 nan 8.360 nan 0.000 0.450 37 V N -0.257 119.643 119.914 -0.024 0.000 2.407 37 V HA -0.227 3.897 4.120 0.007 0.000 0.248 37 V C 2.172 178.270 176.094 0.007 0.000 1.055 37 V CA 2.377 64.691 62.300 0.022 0.000 1.049 37 V CB -0.829 31.041 31.823 0.078 0.000 0.662 37 V HN 0.082 nan 8.190 nan 0.000 0.455 38 D N 0.832 121.216 120.400 -0.027 0.000 2.104 38 D HA -0.177 4.467 4.640 0.007 0.000 0.194 38 D C 1.903 178.187 176.300 -0.027 0.000 0.994 38 D CA 2.212 56.183 54.000 -0.048 0.000 0.830 38 D CB -0.324 40.447 40.800 -0.049 0.000 0.959 38 D HN 0.538 nan 8.370 nan 0.000 0.452 39 I N 0.075 120.648 120.570 0.005 0.000 2.179 39 I HA -0.272 3.902 4.170 0.007 0.000 0.242 39 I C 2.550 178.692 176.117 0.042 0.000 1.088 39 I CA 1.127 62.453 61.300 0.044 0.000 1.357 39 I CB -0.449 37.597 38.000 0.077 0.000 1.051 39 I HN 0.149 nan 8.210 nan 0.000 0.409 40 Q N 0.446 120.268 119.800 0.037 0.000 2.181 40 Q HA -0.208 4.136 4.340 0.007 0.000 0.205 40 Q C 2.360 178.394 176.000 0.057 0.000 0.980 40 Q CA 1.714 57.546 55.803 0.047 0.000 0.862 40 Q CB -0.193 28.573 28.738 0.045 0.000 0.905 40 Q HN 0.610 nan 8.270 nan 0.000 0.429 41 A N -0.026 122.818 122.820 0.040 0.000 1.930 41 A HA -0.073 4.251 4.320 0.007 0.000 0.215 41 A C 2.233 179.852 177.584 0.057 0.000 1.176 41 A CA 1.094 53.152 52.037 0.035 0.000 0.632 41 A CB -0.202 18.785 19.000 -0.023 0.000 0.819 41 A HN 0.209 nan 8.150 nan 0.000 0.445 42 S N 0.198 115.921 115.700 0.038 0.000 2.356 42 S HA -0.122 4.352 4.470 0.007 0.000 0.223 42 S C 1.817 176.489 174.600 0.119 0.000 1.032 42 S CA 1.448 59.695 58.200 0.080 0.000 1.005 42 S CB -0.485 62.741 63.200 0.044 0.000 0.867 42 S HN 0.525 nan 8.310 nan 0.000 0.449 43 I N 1.760 122.378 120.570 0.081 0.000 2.058 43 I HA -0.264 3.909 4.170 0.007 0.000 0.235 43 I C 2.837 178.995 176.117 0.068 0.000 1.053 43 I CA 1.247 62.586 61.300 0.065 0.000 1.313 43 I CB -0.783 37.249 38.000 0.054 0.000 1.039 43 I HN 0.285 nan 8.210 nan 0.000 0.396 44 A N 0.083 122.949 122.820 0.077 0.000 1.915 44 A HA -0.338 3.985 4.320 0.007 0.000 0.220 44 A C 2.307 179.943 177.584 0.086 0.000 1.198 44 A CA 2.263 54.345 52.037 0.075 0.000 0.647 44 A CB -1.336 17.719 19.000 0.091 0.000 0.825 44 A HN 0.572 nan 8.150 nan 0.000 0.456 45 Y N 0.336 120.628 120.300 -0.012 0.000 2.114 45 Y HA -0.100 4.453 4.550 0.006 0.000 0.284 45 Y C 2.795 178.686 175.900 -0.015 0.000 1.143 45 Y CA 1.197 59.285 58.100 -0.021 0.000 1.135 45 Y CB -0.855 37.586 38.460 -0.033 0.000 0.980 45 Y HN 0.335 nan 8.280 nan 0.000 0.499 46 A N 0.275 123.072 122.820 -0.037 0.000 1.892 46 A HA -0.267 4.057 4.320 0.007 0.000 0.218 46 A C 2.260 179.776 177.584 -0.113 0.000 1.188 46 A CA 2.283 54.265 52.037 -0.091 0.000 0.631 46 A CB -0.672 18.327 19.000 -0.002 0.000 0.822 46 A HN 0.531 nan 8.150 nan 0.000 0.447 47 K N -0.535 119.827 120.400 -0.064 0.000 2.063 47 K HA -0.075 4.249 4.320 0.007 0.000 0.208 47 K C 2.213 178.762 176.600 -0.085 0.000 1.048 47 K CA 1.196 57.451 56.287 -0.054 0.000 0.928 47 K CB -0.309 32.179 32.500 -0.020 0.000 0.713 47 K HN 0.462 nan 8.250 nan 0.000 0.442 48 A N 1.063 123.811 122.820 -0.120 0.000 2.014 48 A HA -0.049 4.275 4.320 0.007 0.000 0.218 48 A C 2.032 179.493 177.584 -0.205 0.000 1.163 48 A CA 0.853 52.807 52.037 -0.137 0.000 0.652 48 A CB -0.386 18.539 19.000 -0.126 0.000 0.808 48 A HN 0.146 nan 8.150 nan 0.000 0.449 49 L N -0.702 120.341 121.223 -0.300 0.000 2.027 49 L HA -0.164 4.180 4.340 0.007 0.000 0.206 49 L C 2.777 179.552 176.870 -0.157 0.000 1.074 49 L CA 1.638 56.300 54.840 -0.296 0.000 0.745 49 L CB -0.373 41.481 42.059 -0.342 0.000 0.898 49 L HN 0.455 nan 8.230 nan 0.000 0.433 50 E N 1.002 121.131 120.200 -0.118 0.000 2.118 50 E HA -0.302 4.052 4.350 0.007 0.000 0.195 50 E C 1.987 178.548 176.600 -0.064 0.000 0.992 50 E CA 1.398 57.754 56.400 -0.074 0.000 0.804 50 E CB -0.012 29.655 29.700 -0.055 0.000 0.741 50 E HN 0.331 nan 8.360 nan 0.000 0.458 51 K N -0.434 119.924 120.400 -0.070 0.000 2.515 51 K HA -0.035 4.289 4.320 0.007 0.000 0.196 51 K C 1.264 177.832 176.600 -0.053 0.000 1.038 51 K CA 0.891 57.145 56.287 -0.054 0.000 0.967 51 K CB -0.006 32.463 32.500 -0.051 0.000 0.780 51 K HN 0.082 nan 8.250 nan 0.000 0.483 52 A N -0.536 122.244 122.820 -0.067 0.000 2.390 52 A HA 0.322 4.646 4.320 0.007 0.000 0.232 52 A C 1.233 178.789 177.584 -0.046 0.000 1.233 52 A CA 0.428 52.431 52.037 -0.057 0.000 0.907 52 A CB 0.160 19.116 19.000 -0.073 0.000 0.967 52 A HN 0.412 nan 8.150 nan 0.000 0.512 53 G N 0.174 108.946 108.800 -0.046 0.000 2.212 53 G HA2 -0.302 3.662 3.960 0.007 0.000 0.266 53 G HA3 -0.302 3.662 3.960 0.007 0.000 0.266 53 G C 0.854 175.733 174.900 -0.036 0.000 0.978 53 G CA 0.549 45.628 45.100 -0.035 0.000 0.632 53 G HN 0.540 nan 8.290 nan 0.000 0.537 54 I N 0.282 120.823 120.570 -0.048 0.000 3.334 54 I HA 0.208 4.381 4.170 0.007 0.000 0.282 54 I C 0.962 177.053 176.117 -0.043 0.000 1.313 54 I CA 0.878 62.152 61.300 -0.044 0.000 1.396 54 I CB -0.162 37.803 38.000 -0.057 0.000 1.054 54 I HN 0.144 nan 8.210 nan 0.000 0.495 55 L N -0.230 120.965 121.223 -0.047 0.000 2.466 55 L HA 0.344 4.688 4.340 0.007 0.000 0.258 55 L C -0.155 176.696 176.870 -0.032 0.000 0.973 55 L CA -0.679 54.138 54.840 -0.039 0.000 0.826 55 L CB 2.525 44.554 42.059 -0.051 0.000 1.372 55 L HN -0.026 nan 8.230 nan 0.000 0.409 56 T N -2.708 111.833 114.554 -0.022 0.000 2.902 56 T HA 0.338 4.692 4.350 0.007 0.000 0.283 56 T C 0.862 175.552 174.700 -0.017 0.000 1.009 56 T CA -0.891 61.198 62.100 -0.018 0.000 1.051 56 T CB 1.913 70.773 68.868 -0.013 0.000 0.999 56 T HN 0.564 nan 8.240 nan 0.000 0.474 57 K N 1.105 121.496 120.400 -0.015 0.000 2.144 57 K HA -0.199 4.124 4.320 0.007 0.000 0.209 57 K C 2.227 178.821 176.600 -0.009 0.000 1.047 57 K CA 2.175 58.455 56.287 -0.013 0.000 0.927 57 K CB -0.979 31.515 32.500 -0.011 0.000 0.716 57 K HN 0.716 nan 8.250 nan 0.000 0.454 58 T N 1.466 116.016 114.554 -0.008 0.000 2.595 58 T HA -0.168 4.186 4.350 0.007 0.000 0.264 58 T C 1.745 176.443 174.700 -0.004 0.000 1.058 58 T CA 1.586 63.683 62.100 -0.005 0.000 1.166 58 T CB -0.318 68.547 68.868 -0.004 0.000 0.863 58 T HN 0.375 nan 8.240 nan 0.000 0.415 59 E N 0.827 121.024 120.200 -0.006 0.000 2.065 59 E HA -0.194 4.160 4.350 0.007 0.000 0.201 59 E C 2.215 178.813 176.600 -0.003 0.000 1.016 59 E CA 1.234 57.631 56.400 -0.004 0.000 0.818 59 E CB -0.468 29.228 29.700 -0.007 0.000 0.749 59 E HN 0.184 nan 8.360 nan 0.000 0.453 60 L N 1.902 123.119 121.223 -0.009 0.000 2.010 60 L HA -0.293 4.051 4.340 0.007 0.000 0.219 60 L C 1.996 178.866 176.870 -0.000 0.000 1.077 60 L CA 2.035 56.869 54.840 -0.010 0.000 0.773 60 L CB -0.482 41.567 42.059 -0.017 0.000 0.892 60 L HN 0.117 nan 8.230 nan 0.000 0.436 61 E N -0.708 119.492 120.200 0.000 0.000 2.085 61 E HA -0.295 4.059 4.350 0.007 0.000 0.194 61 E C 2.249 178.854 176.600 0.008 0.000 0.994 61 E CA 1.548 57.951 56.400 0.004 0.000 0.801 61 E CB -0.216 29.485 29.700 0.003 0.000 0.743 61 E HN 0.512 nan 8.360 nan 0.000 0.453 62 K N 0.724 121.128 120.400 0.007 0.000 2.026 62 K HA -0.131 4.193 4.320 0.007 0.000 0.208 62 K C 2.125 178.735 176.600 0.016 0.000 1.048 62 K CA 1.013 57.306 56.287 0.010 0.000 0.929 62 K CB -0.036 32.468 32.500 0.007 0.000 0.713 62 K HN 0.046 nan 8.250 nan 0.000 0.439 63 I N 0.972 121.552 120.570 0.017 0.000 2.179 63 I HA -0.305 3.869 4.170 0.007 0.000 0.242 63 I C 2.063 178.199 176.117 0.032 0.000 1.088 63 I CA 1.124 62.440 61.300 0.025 0.000 1.357 63 I CB -0.228 37.785 38.000 0.022 0.000 1.051 63 I HN 0.143 nan 8.210 nan 0.000 0.409 64 L N -0.108 121.131 121.223 0.026 0.000 2.042 64 L HA -0.250 4.094 4.340 0.007 0.000 0.210 64 L C 2.765 179.655 176.870 0.034 0.000 1.076 64 L CA 1.639 56.496 54.840 0.029 0.000 0.749 64 L CB -0.742 41.329 42.059 0.021 0.000 0.893 64 L HN 0.311 nan 8.230 nan 0.000 0.432 65 S N 0.288 116.005 115.700 0.028 0.000 2.348 65 S HA -0.147 4.327 4.470 0.007 0.000 0.221 65 S C 2.096 176.717 174.600 0.035 0.000 1.033 65 S CA 1.470 59.686 58.200 0.028 0.000 1.010 65 S CB -0.632 62.579 63.200 0.019 0.000 0.891 65 S HN 0.478 nan 8.310 nan 0.000 0.442 66 G N 1.756 110.577 108.800 0.036 0.000 2.469 66 G HA2 -0.148 3.816 3.960 0.007 0.000 0.219 66 G HA3 -0.148 3.816 3.960 0.007 0.000 0.219 66 G C 1.500 176.440 174.900 0.066 0.000 1.150 66 G CA 1.075 46.201 45.100 0.043 0.000 0.763 66 G HN 0.524 nan 8.290 nan 0.000 0.561 67 L N 0.038 121.304 121.223 0.072 0.000 2.012 67 L HA -0.118 4.226 4.340 0.007 0.000 0.210 67 L C 2.986 179.917 176.870 0.102 0.000 1.073 67 L CA 1.603 56.500 54.840 0.094 0.000 0.748 67 L CB -0.511 41.596 42.059 0.079 0.000 0.891 67 L HN 0.320 nan 8.230 nan 0.000 0.431 68 E N 0.234 120.480 120.200 0.077 0.000 2.058 68 E HA -0.253 4.101 4.350 0.007 0.000 0.194 68 E C 2.156 178.805 176.600 0.080 0.000 0.997 68 E CA 1.257 57.702 56.400 0.075 0.000 0.801 68 E CB -0.094 29.637 29.700 0.053 0.000 0.746 68 E HN 0.450 nan 8.360 nan 0.000 0.450 69 K N 0.406 120.844 120.400 0.063 0.000 2.211 69 K HA -0.142 4.182 4.320 0.007 0.000 0.204 69 K C 2.088 178.731 176.600 0.071 0.000 1.047 69 K CA 0.967 57.283 56.287 0.050 0.000 0.935 69 K CB -0.128 32.387 32.500 0.025 0.000 0.728 69 K HN 0.182 nan 8.250 nan 0.000 0.452 70 I N 0.124 120.764 120.570 0.117 0.000 2.286 70 I HA -0.236 3.938 4.170 0.007 0.000 0.245 70 I C 2.600 178.873 176.117 0.261 0.000 1.104 70 I CA 0.727 62.139 61.300 0.187 0.000 1.397 70 I CB -0.286 37.876 38.000 0.270 0.000 1.072 70 I HN 0.102 nan 8.210 nan 0.000 0.417 71 S N 0.568 116.419 115.700 0.251 0.000 2.359 71 S HA -0.218 4.256 4.470 0.007 0.000 0.224 71 S C 2.059 176.796 174.600 0.228 0.000 1.035 71 S CA 1.577 59.937 58.200 0.266 0.000 1.018 71 S CB -0.180 63.115 63.200 0.159 0.000 0.876 71 S HN 0.332 nan 8.310 nan 0.000 0.448 72 E N 1.073 121.359 120.200 0.143 0.000 2.077 72 E HA -0.121 4.233 4.350 0.007 0.000 0.193 72 E C 2.087 178.750 176.600 0.106 0.000 0.989 72 E CA 1.080 57.544 56.400 0.107 0.000 0.800 72 E CB -0.564 29.175 29.700 0.065 0.000 0.746 72 E HN 0.687 nan 8.360 nan 0.000 0.452 73 E N -0.698 119.545 120.200 0.070 0.000 2.219 73 E HA -0.196 4.158 4.350 0.007 0.000 0.198 73 E C 1.836 178.450 176.600 0.022 0.000 0.998 73 E CA 0.933 57.332 56.400 -0.002 0.000 0.818 73 E CB -0.154 29.502 29.700 -0.075 0.000 0.741 73 E HN 0.395 nan 8.360 nan 0.000 0.477 74 W N -0.143 121.239 121.300 0.136 0.000 2.525 74 W HA -0.020 4.644 4.660 0.008 0.000 0.288 74 W C 2.737 179.280 176.519 0.041 0.000 1.200 74 W CA 0.262 57.644 57.345 0.061 0.000 1.349 74 W CB -0.037 29.408 29.460 -0.026 0.000 1.102 74 W HN -0.092 nan 8.180 nan 0.000 0.558 75 S N 0.645 116.518 115.700 0.289 0.000 2.359 75 S HA -0.193 4.281 4.470 0.007 0.000 0.224 75 S C 1.387 176.064 174.600 0.128 0.000 1.035 75 S CA 1.377 59.676 58.200 0.166 0.000 1.018 75 S CB -0.443 62.829 63.200 0.120 0.000 0.876 75 S HN 0.236 nan 8.310 nan 0.000 0.448 76 K N 0.774 121.242 120.400 0.112 0.000 2.505 76 K HA 0.165 4.489 4.320 0.007 0.000 0.192 76 K C 1.105 177.754 176.600 0.081 0.000 1.025 76 K CA 0.369 56.702 56.287 0.076 0.000 1.086 76 K CB -0.210 32.320 32.500 0.050 0.000 0.840 76 K HN 0.440 nan 8.250 nan 0.000 0.514 77 G N 1.393 110.270 108.800 0.129 0.000 2.296 77 G HA2 -0.249 3.715 3.960 0.007 0.000 0.282 77 G HA3 -0.249 3.715 3.960 0.007 0.000 0.282 77 G C 0.563 175.509 174.900 0.078 0.000 1.014 77 G CA 0.490 45.674 45.100 0.140 0.000 0.812 77 G HN 0.236 nan 8.290 nan 0.000 0.508 78 V N -0.627 119.307 119.914 0.033 0.000 3.621 78 V HA 0.319 4.443 4.120 0.007 0.000 0.285 78 V C 1.098 177.133 176.094 -0.099 0.000 1.346 78 V CA -0.025 62.260 62.300 -0.025 0.000 1.104 78 V CB -0.374 31.428 31.823 -0.035 0.000 0.913 78 V HN 0.464 nan 8.190 nan 0.000 0.432 79 F N 1.553 121.298 119.950 -0.342 0.000 2.541 79 F HA 0.331 4.862 4.527 0.007 0.000 0.378 79 F C 0.268 175.829 175.800 -0.399 0.000 1.068 79 F CA 0.049 57.698 58.000 -0.584 0.000 1.199 79 F CB 1.041 39.182 39.000 -1.432 0.000 1.091 79 F HN -0.057 nan 8.300 nan 0.000 0.555 80 V N 8.682 128.236 119.914 -0.600 0.000 2.406 80 V HA 0.377 4.501 4.120 0.007 0.000 0.272 80 V C -0.581 175.403 176.094 -0.184 0.000 1.043 80 V CA -0.417 61.710 62.300 -0.288 0.000 0.915 80 V CB 0.927 32.587 31.823 -0.272 0.000 0.988 80 V HN 0.611 nan 8.190 nan 0.000 0.466 81 V N 6.401 126.381 119.914 0.109 0.000 2.834 81 V HA 0.529 4.653 4.120 0.007 0.000 0.301 81 V C 0.678 176.835 176.094 0.104 0.000 1.066 81 V CA -0.156 62.279 62.300 0.225 0.000 1.052 81 V CB 1.600 33.569 31.823 0.243 0.000 1.021 81 V HN 1.032 nan 8.190 nan 0.000 0.480 82 T N 1.380 116.005 114.554 0.119 0.000 2.910 82 T HA 0.330 4.684 4.350 0.007 0.000 0.287 82 T C 0.465 175.206 174.700 0.069 0.000 1.050 82 T CA -0.705 61.435 62.100 0.066 0.000 1.011 82 T CB 1.766 70.664 68.868 0.050 0.000 1.195 82 T HN 0.493 nan 8.240 nan 0.000 0.540 83 Q N 0.664 120.492 119.800 0.047 0.000 2.096 83 Q HA 0.019 4.363 4.340 0.007 0.000 0.197 83 Q C 2.477 178.503 176.000 0.044 0.000 0.964 83 Q CA 1.215 57.043 55.803 0.042 0.000 0.838 83 Q CB -0.800 27.955 28.738 0.029 0.000 0.906 83 Q HN 0.668 nan 8.270 nan 0.000 0.444 84 S N 1.579 117.304 115.700 0.042 0.000 2.440 84 S HA -0.093 4.381 4.470 0.007 0.000 0.238 84 S C 0.221 174.853 174.600 0.054 0.000 1.010 84 S CA 0.478 58.703 58.200 0.042 0.000 0.972 84 S CB -0.279 62.944 63.200 0.038 0.000 0.774 84 S HN 0.322 nan 8.310 nan 0.000 0.501 85 D N 1.929 122.372 120.400 0.072 0.000 2.434 85 D HA 0.129 4.773 4.640 0.007 0.000 0.252 85 D C 0.832 177.171 176.300 0.065 0.000 1.185 85 D CA 0.320 54.374 54.000 0.090 0.000 0.886 85 D CB 0.679 41.559 40.800 0.134 0.000 1.148 85 D HN 0.450 nan 8.370 nan 0.000 0.483 86 E N 1.175 121.405 120.200 0.050 0.000 2.134 86 E HA 0.026 4.380 4.350 0.007 0.000 0.194 86 E C 0.047 176.650 176.600 0.005 0.000 0.937 86 E CA 0.170 56.584 56.400 0.024 0.000 0.874 86 E CB 0.302 30.010 29.700 0.014 0.000 0.853 86 E HN 0.554 nan 8.360 nan 0.000 0.471 87 D N -0.845 119.551 120.400 -0.008 0.000 2.654 87 D HA 0.221 4.865 4.640 0.007 0.000 0.255 87 D C 0.674 176.969 176.300 -0.007 0.000 1.101 87 D CA -0.684 53.277 54.000 -0.064 0.000 1.116 87 D CB 0.439 41.122 40.800 -0.196 0.000 1.348 87 D HN -0.105 nan 8.370 nan 0.000 0.609 88 I N -0.619 119.928 120.570 -0.039 0.000 2.252 88 I HA -0.180 3.994 4.170 0.007 0.000 0.245 88 I C 1.905 178.147 176.117 0.210 0.000 1.102 88 I CA 1.080 62.417 61.300 0.062 0.000 1.385 88 I CB -0.805 37.206 38.000 0.020 0.000 1.064 88 I HN 0.360 nan 8.210 nan 0.000 0.414 89 H N 0.410 119.484 119.070 0.007 0.000 2.426 89 H HA -0.130 4.430 4.556 0.006 0.000 0.298 89 H C 2.355 177.710 175.328 0.046 0.000 1.107 89 H CA 1.866 57.924 56.048 0.016 0.000 1.298 89 H CB -1.170 28.586 29.762 -0.011 0.000 1.377 89 H HN 0.316 nan 8.280 nan 0.000 0.519 90 T N -0.125 114.536 114.554 0.179 0.000 2.939 90 T HA 0.124 4.478 4.350 0.007 0.000 0.254 90 T C 2.336 177.135 174.700 0.165 0.000 1.041 90 T CA 0.875 63.056 62.100 0.135 0.000 1.142 90 T CB -0.281 68.642 68.868 0.093 0.000 0.874 90 T HN 0.456 nan 8.240 nan 0.000 0.452 91 A N 1.926 124.864 122.820 0.197 0.000 1.940 91 A HA -0.155 4.169 4.320 0.007 0.000 0.219 91 A C 2.082 179.905 177.584 0.398 0.000 1.176 91 A CA 1.858 54.075 52.037 0.300 0.000 0.631 91 A CB -0.795 18.392 19.000 0.312 0.000 0.814 91 A HN 0.569 nan 8.150 nan 0.000 0.446 92 N N -1.091 117.794 118.700 0.308 0.000 2.124 92 N HA -0.106 4.638 4.740 0.007 0.000 0.188 92 N C 1.814 177.463 175.510 0.231 0.000 1.045 92 N CA 1.065 54.305 53.050 0.317 0.000 0.846 92 N CB -0.189 38.440 38.487 0.236 0.000 1.020 92 N HN 0.536 nan 8.380 nan 0.000 0.432 93 E N 0.813 121.110 120.200 0.162 0.000 2.136 93 E HA -0.289 4.065 4.350 0.007 0.000 0.202 93 E C 2.067 178.732 176.600 0.107 0.000 1.019 93 E CA 1.002 57.471 56.400 0.115 0.000 0.819 93 E CB 0.044 29.798 29.700 0.090 0.000 0.739 93 E HN 0.193 nan 8.360 nan 0.000 0.458 94 R N 1.080 121.653 120.500 0.122 0.000 2.081 94 R HA -0.185 4.159 4.340 0.007 0.000 0.235 94 R C 2.179 178.523 176.300 0.073 0.000 1.131 94 R CA 1.878 58.032 56.100 0.090 0.000 0.960 94 R CB -0.255 30.104 30.300 0.098 0.000 0.856 94 R HN 0.015 nan 8.270 nan 0.000 0.436 95 R N 0.620 121.190 120.500 0.117 0.000 2.075 95 R HA -0.103 4.241 4.340 0.007 0.000 0.232 95 R C 2.377 178.710 176.300 0.054 0.000 1.126 95 R CA 1.308 57.444 56.100 0.059 0.000 0.963 95 R CB -0.832 29.567 30.300 0.166 0.000 0.858 95 R HN 0.272 nan 8.270 nan 0.000 0.435 96 L N 1.092 122.372 121.223 0.094 0.000 1.989 96 L HA -0.140 4.204 4.340 0.007 0.000 0.211 96 L C 1.799 178.693 176.870 0.041 0.000 1.071 96 L CA 1.990 56.873 54.840 0.071 0.000 0.749 96 L CB -0.472 41.635 42.059 0.081 0.000 0.890 96 L HN 0.151 nan 8.230 nan 0.000 0.431 97 K N -0.592 119.832 120.400 0.040 0.000 2.209 97 K HA -0.176 4.148 4.320 0.007 0.000 0.204 97 K C 1.898 178.503 176.600 0.009 0.000 1.048 97 K CA 1.574 57.876 56.287 0.025 0.000 0.940 97 K CB -0.100 32.416 32.500 0.027 0.000 0.729 97 K HN 0.522 nan 8.250 nan 0.000 0.451 98 E N 0.188 120.388 120.200 0.001 0.000 2.150 98 E HA -0.174 4.180 4.350 0.007 0.000 0.193 98 E C 1.583 178.168 176.600 -0.024 0.000 0.985 98 E CA 0.841 57.227 56.400 -0.023 0.000 0.814 98 E CB 0.103 29.771 29.700 -0.053 0.000 0.752 98 E HN 0.119 nan 8.360 nan 0.000 0.466 99 L N -0.264 120.951 121.223 -0.013 0.000 2.194 99 L HA -0.030 4.314 4.340 0.007 0.000 0.197 99 L C 2.106 178.975 176.870 -0.002 0.000 1.106 99 L CA 0.849 55.682 54.840 -0.011 0.000 0.785 99 L CB -0.426 41.630 42.059 -0.005 0.000 0.960 99 L HN 0.025 nan 8.230 nan 0.000 0.465 100 I N -0.809 119.766 120.570 0.009 0.000 2.546 100 I HA 0.170 4.344 4.170 0.007 0.000 0.255 100 I C 1.157 177.279 176.117 0.009 0.000 1.163 100 I CA 0.891 62.197 61.300 0.011 0.000 1.457 100 I CB -0.673 37.338 38.000 0.019 0.000 1.092 100 I HN 0.405 nan 8.210 nan 0.000 0.434 101 G N 0.595 109.401 108.800 0.010 0.000 2.610 101 G HA2 -0.218 3.746 3.960 0.007 0.000 0.304 101 G HA3 -0.218 3.746 3.960 0.007 0.000 0.304 101 G C 0.374 175.282 174.900 0.013 0.000 1.309 101 G CA -0.008 45.097 45.100 0.008 0.000 0.906 101 G HN 0.311 nan 8.290 nan 0.000 0.521 102 D N -0.324 120.083 120.400 0.011 0.000 2.411 102 D HA -0.080 4.564 4.640 0.007 0.000 0.226 102 D C 2.116 178.424 176.300 0.015 0.000 0.988 102 D CA 1.190 55.199 54.000 0.014 0.000 0.938 102 D CB -0.196 40.611 40.800 0.011 0.000 0.883 102 D HN 0.589 nan 8.370 nan 0.000 0.525 103 I N 0.383 120.961 120.570 0.014 0.000 2.928 103 I HA -0.073 4.101 4.170 0.007 0.000 0.266 103 I C 2.638 178.766 176.117 0.019 0.000 1.234 103 I CA 0.521 61.829 61.300 0.013 0.000 1.483 103 I CB -0.122 37.884 38.000 0.010 0.000 1.097 103 I HN -0.006 nan 8.210 nan 0.000 0.455 104 A N 1.259 124.094 122.820 0.024 0.000 2.019 104 A HA -0.083 4.241 4.320 0.007 0.000 0.219 104 A C 2.445 180.051 177.584 0.036 0.000 1.164 104 A CA 1.526 53.583 52.037 0.033 0.000 0.644 104 A CB -1.264 17.760 19.000 0.039 0.000 0.805 104 A HN 0.446 nan 8.150 nan 0.000 0.449 105 G N -0.209 108.609 108.800 0.030 0.000 2.516 105 G HA2 -0.261 3.703 3.960 0.007 0.000 0.221 105 G HA3 -0.261 3.703 3.960 0.007 0.000 0.221 105 G C 1.576 176.497 174.900 0.035 0.000 1.107 105 G CA 1.248 46.367 45.100 0.031 0.000 0.747 105 G HN 0.617 nan 8.290 nan 0.000 0.567 106 K N -0.694 119.725 120.400 0.031 0.000 2.062 106 K HA 0.097 4.421 4.320 0.007 0.000 0.205 106 K C 2.218 178.849 176.600 0.051 0.000 1.051 106 K CA 0.513 56.817 56.287 0.029 0.000 0.941 106 K CB -0.314 32.194 32.500 0.012 0.000 0.719 106 K HN 0.217 nan 8.250 nan 0.000 0.440 107 L N 2.004 123.265 121.223 0.062 0.000 2.197 107 L HA -0.228 4.116 4.340 0.007 0.000 0.215 107 L C 1.184 178.175 176.870 0.201 0.000 1.095 107 L CA 1.709 56.618 54.840 0.116 0.000 0.764 107 L CB -0.447 41.673 42.059 0.102 0.000 0.897 107 L HN 0.232 nan 8.230 nan 0.000 0.436 108 N N -1.156 117.618 118.700 0.124 0.000 2.412 108 N HA 0.007 4.751 4.740 0.007 0.000 0.184 108 N C 0.000 175.584 175.510 0.123 0.000 1.101 108 N CA 0.402 53.513 53.050 0.101 0.000 0.881 108 N CB -0.091 38.423 38.487 0.045 0.000 0.969 108 N HN 0.338 nan 8.380 nan 0.000 0.459 109 T N 0.391 115.028 114.554 0.138 0.000 2.778 109 T HA 0.184 4.538 4.350 0.007 0.000 0.282 109 T C 1.312 176.111 174.700 0.165 0.000 0.983 109 T CA 0.860 63.025 62.100 0.109 0.000 1.193 109 T CB 0.329 69.235 68.868 0.063 0.000 0.938 109 T HN 0.458 nan 8.240 nan 0.000 0.523 110 G N 3.234 112.097 108.800 0.106 0.000 2.212 110 G HA2 -0.294 3.669 3.960 0.007 0.000 0.266 110 G HA3 -0.294 3.669 3.960 0.007 0.000 0.266 110 G C 0.295 175.245 174.900 0.084 0.000 0.978 110 G CA 0.442 45.607 45.100 0.108 0.000 0.632 110 G HN 0.803 nan 8.290 nan 0.000 0.537 111 R N 0.421 120.945 120.500 0.040 0.000 2.532 111 R HA 0.655 4.999 4.340 0.007 0.000 0.272 111 R C -0.171 176.053 176.300 -0.127 0.000 1.032 111 R CA 0.329 56.327 56.100 -0.171 0.000 1.089 111 R CB 1.121 31.180 30.300 -0.402 0.000 1.098 111 R HN 0.354 nan 8.270 nan 0.000 0.526 112 S N 0.991 116.592 115.700 -0.165 0.000 2.547 112 S HA 0.299 4.773 4.470 0.007 0.000 0.281 112 S C 0.549 175.069 174.600 -0.133 0.000 1.118 112 S CA -0.874 57.251 58.200 -0.125 0.000 0.947 112 S CB 1.613 64.747 63.200 -0.110 0.000 1.053 112 S HN 0.700 nan 8.310 nan 0.000 0.482 113 R N 3.295 123.733 120.500 -0.102 0.000 2.170 113 R HA -0.104 4.240 4.340 0.007 0.000 0.242 113 R C 1.372 177.602 176.300 -0.117 0.000 1.145 113 R CA 1.929 58.000 56.100 -0.049 0.000 0.984 113 R CB -1.134 29.137 30.300 -0.048 0.000 0.869 113 R HN 0.774 nan 8.270 nan 0.000 0.455 114 N N 0.225 118.793 118.700 -0.220 0.000 2.309 114 N HA -0.128 4.616 4.740 0.007 0.000 0.182 114 N C 1.428 176.867 175.510 -0.119 0.000 1.018 114 N CA 0.658 53.557 53.050 -0.252 0.000 0.876 114 N CB 0.013 38.330 38.487 -0.284 0.000 0.972 114 N HN 0.415 nan 8.380 nan 0.000 0.434 115 E N 1.152 121.278 120.200 -0.122 0.000 2.033 115 E HA -0.131 4.223 4.350 0.007 0.000 0.189 115 E C 1.923 178.457 176.600 -0.109 0.000 0.979 115 E CA 0.814 57.139 56.400 -0.125 0.000 0.802 115 E CB 0.065 29.653 29.700 -0.187 0.000 0.763 115 E HN 0.348 nan 8.360 nan 0.000 0.449 116 Q N 0.516 120.245 119.800 -0.117 0.000 2.084 116 Q HA -0.147 4.197 4.340 0.007 0.000 0.202 116 Q C 2.370 178.418 176.000 0.081 0.000 0.978 116 Q CA 1.278 57.022 55.803 -0.099 0.000 0.844 116 Q CB -0.280 28.281 28.738 -0.296 0.000 0.898 116 Q HN 0.134 nan 8.270 nan 0.000 0.426 117 V N 0.063 120.080 119.914 0.171 0.000 2.282 117 V HA -0.239 3.885 4.120 0.007 0.000 0.249 117 V C 1.995 178.166 176.094 0.129 0.000 1.057 117 V CA 2.011 64.407 62.300 0.160 0.000 1.032 117 V CB -0.158 31.706 31.823 0.069 0.000 0.645 117 V HN 0.343 nan 8.190 nan 0.000 0.447 118 V N -0.735 119.239 119.914 0.099 0.000 2.788 118 V HA -0.122 4.002 4.120 0.007 0.000 0.251 118 V C 2.437 178.531 176.094 -0.000 0.000 1.068 118 V CA 2.376 64.745 62.300 0.116 0.000 1.090 118 V CB -0.101 31.784 31.823 0.103 0.000 0.710 118 V HN 0.750 nan 8.190 nan 0.000 0.467 119 T N -0.204 114.337 114.554 -0.021 0.000 2.812 119 T HA -0.130 4.224 4.350 0.007 0.000 0.264 119 T C 1.573 176.312 174.700 0.065 0.000 1.042 119 T CA 1.566 63.642 62.100 -0.041 0.000 1.140 119 T CB -0.303 68.511 68.868 -0.090 0.000 0.870 119 T HN 0.506 nan 8.240 nan 0.000 0.445 120 D N 0.907 121.355 120.400 0.080 0.000 2.178 120 D HA -0.018 4.626 4.640 0.007 0.000 0.202 120 D C 2.032 178.437 176.300 0.175 0.000 0.974 120 D CA 0.556 54.628 54.000 0.120 0.000 0.841 120 D CB -0.223 40.651 40.800 0.123 0.000 0.953 120 D HN 0.179 nan 8.370 nan 0.000 0.478 121 L N 1.342 122.673 121.223 0.179 0.000 2.023 121 L HA -0.093 4.251 4.340 0.007 0.000 0.205 121 L C 2.088 179.111 176.870 0.254 0.000 1.073 121 L CA 1.675 56.675 54.840 0.267 0.000 0.745 121 L CB -0.254 42.010 42.059 0.342 0.000 0.900 121 L HN -0.198 nan 8.230 nan 0.000 0.435 122 K N -0.795 119.636 120.400 0.053 0.000 2.103 122 K HA -0.176 4.148 4.320 0.007 0.000 0.207 122 K C 2.016 178.659 176.600 0.072 0.000 1.048 122 K CA 1.532 57.789 56.287 -0.049 0.000 0.930 122 K CB -0.299 32.102 32.500 -0.166 0.000 0.716 122 K HN 0.308 nan 8.250 nan 0.000 0.444 123 L N -0.080 121.233 121.223 0.151 0.000 1.937 123 L HA -0.218 4.126 4.340 0.007 0.000 0.213 123 L C 2.291 179.189 176.870 0.048 0.000 1.077 123 L CA 1.397 56.276 54.840 0.065 0.000 0.758 123 L CB -0.677 41.460 42.059 0.130 0.000 0.888 123 L HN 0.101 nan 8.230 nan 0.000 0.433 124 F N 0.329 120.277 119.950 -0.003 0.000 2.079 124 F HA -0.398 4.132 4.527 0.006 0.000 0.296 124 F C 2.512 178.293 175.800 -0.032 0.000 1.084 124 F CA 2.082 60.077 58.000 -0.008 0.000 1.236 124 F CB -0.249 38.789 39.000 0.064 0.000 0.984 124 F HN 0.030 nan 8.300 nan 0.000 0.488 125 M N -0.251 119.383 119.600 0.056 0.000 2.117 125 M HA -0.237 4.247 4.480 0.007 0.000 0.262 125 M C 2.358 178.519 176.300 -0.232 0.000 1.065 125 M CA 2.024 57.240 55.300 -0.139 0.000 1.114 125 M CB -0.522 32.064 32.600 -0.023 0.000 1.361 125 M HN 0.141 nan 8.290 nan 0.000 0.408 126 K N 0.600 120.897 120.400 -0.172 0.000 2.032 126 K HA -0.236 4.088 4.320 0.007 0.000 0.209 126 K C 1.904 178.380 176.600 -0.207 0.000 1.048 126 K CA 1.738 57.910 56.287 -0.192 0.000 0.927 126 K CB -0.230 32.122 32.500 -0.247 0.000 0.712 126 K HN 0.316 nan 8.250 nan 0.000 0.441 127 N N 0.273 118.833 118.700 -0.233 0.000 2.039 127 N HA -0.137 4.607 4.740 0.007 0.000 0.193 127 N C 1.619 176.974 175.510 -0.259 0.000 1.044 127 N CA 1.976 54.889 53.050 -0.229 0.000 0.847 127 N CB -0.308 38.040 38.487 -0.232 0.000 1.030 127 N HN 0.069 nan 8.380 nan 0.000 0.422 128 S N 1.504 116.965 115.700 -0.397 0.000 2.368 128 S HA -0.123 4.351 4.470 0.007 0.000 0.226 128 S C 2.154 176.641 174.600 -0.189 0.000 1.044 128 S CA 1.179 59.160 58.200 -0.365 0.000 1.062 128 S CB -0.578 62.279 63.200 -0.571 0.000 0.931 128 S HN 0.337 nan 8.310 nan 0.000 0.440 129 L N 0.919 122.032 121.223 -0.185 0.000 2.081 129 L HA -0.192 4.152 4.340 0.007 0.000 0.212 129 L C 2.694 179.531 176.870 -0.056 0.000 1.080 129 L CA 1.252 56.047 54.840 -0.074 0.000 0.754 129 L CB -0.513 41.498 42.059 -0.080 0.000 0.893 129 L HN 0.316 nan 8.230 nan 0.000 0.433 130 S N -0.800 114.841 115.700 -0.099 0.000 2.370 130 S HA -0.168 4.306 4.470 0.007 0.000 0.226 130 S C 1.868 176.412 174.600 -0.094 0.000 1.033 130 S CA 1.523 59.668 58.200 -0.092 0.000 1.011 130 S CB -0.093 63.041 63.200 -0.110 0.000 0.852 130 S HN 0.256 nan 8.310 nan 0.000 0.457 131 V N 1.442 121.298 119.914 -0.097 0.000 2.307 131 V HA -0.127 3.997 4.120 0.007 0.000 0.245 131 V C 2.163 178.231 176.094 -0.044 0.000 1.045 131 V CA 1.667 63.905 62.300 -0.104 0.000 1.024 131 V CB -0.709 31.089 31.823 -0.041 0.000 0.651 131 V HN 0.415 nan 8.190 nan 0.000 0.449 132 I N 0.457 121.056 120.570 0.049 0.000 2.163 132 I HA -0.282 3.892 4.170 0.007 0.000 0.243 132 I C 2.811 178.979 176.117 0.085 0.000 1.085 132 I CA 2.064 63.443 61.300 0.132 0.000 1.347 132 I CB -0.524 37.565 38.000 0.148 0.000 1.044 132 I HN 0.308 nan 8.210 nan 0.000 0.408 133 S N -0.286 115.431 115.700 0.029 0.000 2.365 133 S HA -0.260 4.214 4.470 0.007 0.000 0.225 133 S C 2.168 176.755 174.600 -0.021 0.000 1.039 133 S CA 2.400 60.606 58.200 0.011 0.000 1.033 133 S CB -0.505 62.690 63.200 -0.008 0.000 0.887 133 S HN 0.493 nan 8.310 nan 0.000 0.447 134 T N 0.960 115.456 114.554 -0.096 0.000 2.635 134 T HA -0.171 4.183 4.350 0.007 0.000 0.267 134 T C 1.453 176.083 174.700 -0.117 0.000 1.040 134 T CA 2.181 64.186 62.100 -0.158 0.000 1.156 134 T CB -0.733 67.953 68.868 -0.303 0.000 0.863 134 T HN 0.703 nan 8.240 nan 0.000 0.430 135 H N 0.177 119.252 119.070 0.009 0.000 2.387 135 H HA 0.101 4.661 4.556 0.007 0.000 0.299 135 H C 2.347 177.682 175.328 0.012 0.000 1.090 135 H CA 0.800 56.856 56.048 0.013 0.000 1.332 135 H CB -0.122 29.651 29.762 0.019 0.000 1.386 135 H HN 0.111 nan 8.280 nan 0.000 0.516 136 L N 0.259 121.561 121.223 0.131 0.000 2.017 136 L HA -0.182 4.162 4.340 0.007 0.000 0.208 136 L C 1.867 178.766 176.870 0.048 0.000 1.073 136 L CA 1.233 56.121 54.840 0.079 0.000 0.745 136 L CB -0.218 41.880 42.059 0.066 0.000 0.894 136 L HN 0.297 nan 8.230 nan 0.000 0.432 137 L N -0.003 121.239 121.223 0.031 0.000 2.046 137 L HA -0.230 4.114 4.340 0.007 0.000 0.208 137 L C 2.573 179.454 176.870 0.018 0.000 1.077 137 L CA 1.636 56.485 54.840 0.014 0.000 0.747 137 L CB -0.978 41.080 42.059 -0.001 0.000 0.896 137 L HN 0.349 nan 8.230 nan 0.000 0.432 138 Q N -0.939 118.879 119.800 0.030 0.000 2.224 138 Q HA -0.164 4.180 4.340 0.007 0.000 0.203 138 Q C 2.038 178.062 176.000 0.039 0.000 0.970 138 Q CA 1.383 57.209 55.803 0.038 0.000 0.865 138 Q CB -0.381 28.396 28.738 0.065 0.000 0.922 138 Q HN 0.452 nan 8.270 nan 0.000 0.445 139 L N -0.430 120.820 121.223 0.044 0.000 2.044 139 L HA -0.075 4.269 4.340 0.007 0.000 0.205 139 L C 1.970 178.842 176.870 0.003 0.000 1.075 139 L CA 1.470 56.324 54.840 0.023 0.000 0.747 139 L CB -0.474 41.600 42.059 0.025 0.000 0.903 139 L HN 0.334 nan 8.230 nan 0.000 0.435 140 I N 0.312 120.884 120.570 0.003 0.000 2.179 140 I HA -0.338 3.836 4.170 0.007 0.000 0.242 140 I C 2.654 178.764 176.117 -0.011 0.000 1.088 140 I CA 1.291 62.584 61.300 -0.011 0.000 1.357 140 I CB -0.410 37.584 38.000 -0.010 0.000 1.051 140 I HN 0.255 nan 8.210 nan 0.000 0.409 141 K N 0.663 121.062 120.400 -0.001 0.000 2.001 141 K HA -0.228 4.095 4.320 0.007 0.000 0.214 141 K C 2.163 178.765 176.600 0.003 0.000 1.050 141 K CA 2.351 58.639 56.287 0.002 0.000 0.934 141 K CB -0.252 32.252 32.500 0.007 0.000 0.718 141 K HN 0.224 nan 8.250 nan 0.000 0.443 142 T N 2.064 116.621 114.554 0.006 0.000 2.653 142 T HA -0.214 4.140 4.350 0.007 0.000 0.268 142 T C 1.787 176.490 174.700 0.004 0.000 1.035 142 T CA 1.778 63.883 62.100 0.008 0.000 1.154 142 T CB -0.255 68.615 68.868 0.003 0.000 0.862 142 T HN 0.180 nan 8.240 nan 0.000 0.441 143 L N 0.496 121.711 121.223 -0.012 0.000 1.989 143 L HA -0.143 4.201 4.340 0.007 0.000 0.211 143 L C 2.702 179.557 176.870 -0.025 0.000 1.071 143 L CA 1.194 56.017 54.840 -0.029 0.000 0.749 143 L CB -0.837 41.187 42.059 -0.058 0.000 0.890 143 L HN 0.169 nan 8.230 nan 0.000 0.431 144 V N -0.454 119.447 119.914 -0.022 0.000 2.252 144 V HA -0.294 3.829 4.120 0.007 0.000 0.249 144 V C 2.587 178.683 176.094 0.004 0.000 1.056 144 V CA 1.843 64.134 62.300 -0.015 0.000 1.022 144 V CB -0.550 31.267 31.823 -0.010 0.000 0.641 144 V HN 0.438 nan 8.190 nan 0.000 0.445 145 E N -0.019 120.189 120.200 0.013 0.000 2.031 145 E HA -0.221 4.133 4.350 0.007 0.000 0.193 145 E C 2.311 178.938 176.600 0.045 0.000 0.994 145 E CA 1.495 57.911 56.400 0.026 0.000 0.800 145 E CB -0.421 29.294 29.700 0.026 0.000 0.752 145 E HN 0.552 nan 8.360 nan 0.000 0.447 146 R N 0.849 121.382 120.500 0.055 0.000 2.103 146 R HA -0.188 4.156 4.340 0.007 0.000 0.242 146 R C 2.195 178.568 176.300 0.120 0.000 1.142 146 R CA 1.816 57.976 56.100 0.101 0.000 0.960 146 R CB -0.340 30.035 30.300 0.127 0.000 0.858 146 R HN 0.158 nan 8.270 nan 0.000 0.439 147 A N 0.724 123.579 122.820 0.058 0.000 1.841 147 A HA -0.157 4.167 4.320 0.007 0.000 0.216 147 A C 2.434 180.062 177.584 0.073 0.000 1.199 147 A CA 2.000 54.060 52.037 0.039 0.000 0.621 147 A CB -1.384 17.595 19.000 -0.034 0.000 0.835 147 A HN 0.563 nan 8.150 nan 0.000 0.445 148 A N -0.835 122.013 122.820 0.047 0.000 2.148 148 A HA -0.094 4.230 4.320 0.007 0.000 0.222 148 A C 1.999 179.620 177.584 0.061 0.000 1.161 148 A CA 1.648 53.712 52.037 0.046 0.000 0.662 148 A CB -0.629 18.389 19.000 0.030 0.000 0.799 148 A HN 0.564 nan 8.150 nan 0.000 0.466 149 I N -0.999 119.619 120.570 0.080 0.000 2.405 149 I HA -0.105 4.069 4.170 0.007 0.000 0.236 149 I C 1.221 177.398 176.117 0.100 0.000 1.071 149 I CA 0.704 62.053 61.300 0.081 0.000 1.398 149 I CB -0.364 37.685 38.000 0.082 0.000 1.162 149 I HN 0.284 nan 8.210 nan 0.000 0.432 150 E N 1.899 122.192 120.200 0.155 0.000 2.528 150 E HA 0.029 4.383 4.350 0.007 0.000 0.237 150 E C 1.297 178.024 176.600 0.212 0.000 1.408 150 E CA -0.010 56.500 56.400 0.183 0.000 1.571 150 E CB -0.326 29.530 29.700 0.260 0.000 1.395 150 E HN 0.560 nan 8.360 nan 0.000 0.438 151 I N -0.275 120.379 120.570 0.139 0.000 3.083 151 I HA -0.169 4.005 4.170 0.007 0.000 0.273 151 I C 1.120 177.300 176.117 0.106 0.000 1.297 151 I CA 0.558 61.930 61.300 0.119 0.000 1.452 151 I CB -0.189 37.858 38.000 0.078 0.000 1.078 151 I HN 0.057 nan 8.210 nan 0.000 0.484 152 D N 1.028 121.483 120.400 0.092 0.000 2.216 152 D HA 0.065 4.709 4.640 0.007 0.000 0.208 152 D C 1.077 177.415 176.300 0.063 0.000 0.960 152 D CA 0.559 54.599 54.000 0.067 0.000 0.861 152 D CB 0.144 40.971 40.800 0.045 0.000 0.985 152 D HN 0.055 nan 8.370 nan 0.000 0.493 153 V N 2.223 122.173 119.914 0.061 0.000 2.694 153 V HA -0.006 4.118 4.120 0.007 0.000 0.306 153 V C 0.686 176.819 176.094 0.065 0.000 1.054 153 V CA 0.497 62.802 62.300 0.009 0.000 1.161 153 V CB 0.494 32.257 31.823 -0.099 0.000 0.916 153 V HN 0.001 nan 8.190 nan 0.000 0.490 154 I N 5.488 126.047 120.570 -0.019 0.000 2.730 154 I HA 0.718 4.892 4.170 0.007 0.000 0.298 154 I C -0.460 175.556 176.117 -0.167 0.000 1.089 154 I CA -0.635 60.644 61.300 -0.035 0.000 1.041 154 I CB 1.994 39.975 38.000 -0.032 0.000 1.235 154 I HN 0.629 nan 8.210 nan 0.000 0.423 155 L N 3.757 124.871 121.223 -0.183 0.000 2.600 155 L HA 0.754 5.098 4.340 0.007 0.000 0.257 155 L C -3.034 173.680 176.870 -0.260 0.000 1.048 155 L CA -2.020 52.619 54.840 -0.335 0.000 0.869 155 L CB 2.129 43.884 42.059 -0.507 0.000 1.482 155 L HN 0.158 nan 8.230 nan 0.000 0.408 156 P HA 0.202 nan 4.420 nan 0.000 0.267 156 P C -0.534 176.618 177.300 -0.247 0.000 1.200 156 P CA 0.168 63.090 63.100 -0.296 0.000 0.772 156 P CB 0.626 32.094 31.700 -0.387 0.000 0.855 157 G N 1.695 110.347 108.800 -0.246 0.000 2.335 157 G HA2 0.443 4.407 3.960 0.007 0.000 0.314 157 G HA3 0.443 4.407 3.960 0.007 0.000 0.314 157 G C -1.441 173.375 174.900 -0.141 0.000 1.129 157 G CA -0.185 44.864 45.100 -0.084 0.000 0.912 157 G HN 0.318 nan 8.290 nan 0.000 0.443 158 Y N 1.035 121.417 120.300 0.137 0.000 2.320 158 Y HA 0.514 5.068 4.550 0.006 0.000 0.334 158 Y C 0.874 176.825 175.900 0.084 0.000 1.055 158 Y CA -0.182 58.006 58.100 0.147 0.000 1.143 158 Y CB 2.329 40.926 38.460 0.229 0.000 1.193 158 Y HN 0.355 nan 8.280 nan 0.000 0.477 159 T N 4.070 118.738 114.554 0.191 0.000 2.881 159 T HA 0.247 4.601 4.350 0.007 0.000 0.291 159 T C -0.690 174.081 174.700 0.118 0.000 0.990 159 T CA -0.708 61.410 62.100 0.031 0.000 0.976 159 T CB 0.354 69.210 68.868 -0.020 0.000 0.970 159 T HN 0.794 nan 8.240 nan 0.000 0.438 160 H N 1.711 120.866 119.070 0.141 0.000 2.936 160 H HA -0.137 4.423 4.556 0.007 0.000 0.276 160 H C 0.684 176.110 175.328 0.164 0.000 1.216 160 H CA 0.564 56.685 56.048 0.122 0.000 1.132 160 H CB -1.185 28.637 29.762 0.099 0.000 1.303 160 H HN 0.671 nan 8.280 nan 0.000 0.370 161 L N -0.904 120.498 121.223 0.297 0.000 3.717 161 L HA -0.271 4.073 4.340 0.007 0.000 0.414 161 L C -0.226 176.921 176.870 0.461 0.000 1.228 161 L CA 1.575 56.617 54.840 0.336 0.000 0.918 161 L CB -0.408 41.766 42.059 0.191 0.000 1.865 161 L HN 0.453 nan 8.230 nan 0.000 0.922 162 Q N 0.236 120.333 119.800 0.495 0.000 2.359 162 Q HA 0.384 4.728 4.340 0.007 0.000 0.274 162 Q C -0.234 175.870 176.000 0.173 0.000 1.074 162 Q CA -0.915 55.096 55.803 0.347 0.000 0.810 162 Q CB 1.908 30.779 28.738 0.221 0.000 1.342 162 Q HN 0.240 nan 8.270 nan 0.000 0.427 163 K N 1.116 121.519 120.400 0.005 0.000 2.430 163 K HA 0.108 4.432 4.320 0.007 0.000 0.280 163 K C 0.399 176.931 176.600 -0.114 0.000 1.063 163 K CA 0.222 56.359 56.287 -0.251 0.000 1.071 163 K CB 0.497 32.909 32.500 -0.147 0.000 0.899 163 K HN 0.657 nan 8.250 nan 0.000 0.473 164 A N 4.328 127.056 122.820 -0.153 0.000 2.265 164 A HA 0.025 4.349 4.320 0.007 0.000 0.226 164 A C 0.007 177.569 177.584 -0.037 0.000 1.937 164 A CA 0.429 52.438 52.037 -0.047 0.000 0.771 164 A CB 0.207 19.190 19.000 -0.029 0.000 1.421 164 A HN 0.764 nan 8.150 nan 0.000 0.570 165 Q N -0.783 118.981 119.800 -0.060 0.000 2.379 165 Q HA 0.528 4.872 4.340 0.007 0.000 0.278 165 Q C -3.084 172.883 176.000 -0.054 0.000 1.068 165 Q CA -2.381 53.413 55.803 -0.015 0.000 0.816 165 Q CB 1.580 30.341 28.738 0.039 0.000 1.387 165 Q HN 0.044 nan 8.270 nan 0.000 0.413 166 P HA 0.096 nan 4.420 nan 0.000 0.261 166 P C -1.026 176.263 177.300 -0.018 0.000 1.203 166 P CA 0.554 63.611 63.100 -0.072 0.000 0.767 166 P CB 0.265 31.953 31.700 -0.019 0.000 0.785 167 I N 2.825 123.360 120.570 -0.058 0.000 2.957 167 I HA 0.402 4.576 4.170 0.007 0.000 0.310 167 I C 0.305 176.430 176.117 0.014 0.000 1.063 167 I CA -1.447 59.838 61.300 -0.026 0.000 1.033 167 I CB 1.838 39.816 38.000 -0.036 0.000 1.230 167 I HN 0.091 nan 8.210 nan 0.000 0.447 168 R N 3.920 124.450 120.500 0.050 0.000 2.390 168 R HA 0.055 4.399 4.340 0.007 0.000 0.291 168 R C 0.734 177.133 176.300 0.166 0.000 1.070 168 R CA -0.202 55.957 56.100 0.098 0.000 1.014 168 R CB 0.821 31.176 30.300 0.091 0.000 1.007 168 R HN 0.772 nan 8.270 nan 0.000 0.466 169 W N 3.360 124.659 121.300 -0.002 0.000 2.333 169 W HA -0.237 4.428 4.660 0.008 0.000 0.316 169 W C 0.880 177.485 176.519 0.144 0.000 1.215 169 W CA 1.836 59.203 57.345 0.037 0.000 1.278 169 W CB -0.150 29.302 29.460 -0.014 0.000 1.154 169 W HN 0.507 nan 8.180 nan 0.000 0.486 170 S N 0.879 116.601 115.700 0.037 0.000 2.370 170 S HA -0.337 4.137 4.470 0.007 0.000 0.226 170 S C 1.593 176.117 174.600 -0.127 0.000 1.033 170 S CA 2.015 60.144 58.200 -0.120 0.000 1.011 170 S CB -0.722 62.502 63.200 0.040 0.000 0.852 170 S HN 0.377 nan 8.310 nan 0.000 0.457 171 Q N 1.048 120.827 119.800 -0.036 0.000 2.077 171 Q HA -0.177 4.167 4.340 0.007 0.000 0.206 171 Q C 1.719 177.667 176.000 -0.087 0.000 0.989 171 Q CA 1.833 57.610 55.803 -0.044 0.000 0.853 171 Q CB -0.695 28.041 28.738 -0.004 0.000 0.907 171 Q HN 0.532 nan 8.270 nan 0.000 0.418 172 F N 0.062 119.882 119.950 -0.217 0.000 2.031 172 F HA -0.165 4.366 4.527 0.008 0.000 0.295 172 F C 1.770 177.385 175.800 -0.308 0.000 1.133 172 F CA 1.720 59.576 58.000 -0.241 0.000 1.188 172 F CB -0.581 38.292 39.000 -0.211 0.000 0.974 172 F HN 0.143 nan 8.300 nan 0.000 0.473 173 L N 0.108 121.019 121.223 -0.521 0.000 2.064 173 L HA -0.314 4.030 4.340 0.007 0.000 0.216 173 L C 2.524 179.170 176.870 -0.374 0.000 1.077 173 L CA 1.759 56.288 54.840 -0.518 0.000 0.766 173 L CB -0.989 40.792 42.059 -0.463 0.000 0.890 173 L HN 0.327 nan 8.230 nan 0.000 0.435 174 L N -0.604 120.440 121.223 -0.298 0.000 2.141 174 L HA -0.167 4.177 4.340 0.007 0.000 0.209 174 L C 2.837 179.543 176.870 -0.274 0.000 1.094 174 L CA 1.242 55.950 54.840 -0.220 0.000 0.763 174 L CB -0.595 41.376 42.059 -0.148 0.000 0.908 174 L HN 0.377 nan 8.230 nan 0.000 0.437 175 S N -1.075 114.394 115.700 -0.385 0.000 2.374 175 S HA -0.281 4.193 4.470 0.007 0.000 0.227 175 S C 1.974 176.259 174.600 -0.525 0.000 1.037 175 S CA 1.410 59.337 58.200 -0.454 0.000 1.024 175 S CB -0.692 62.163 63.200 -0.576 0.000 0.861 175 S HN 0.463 nan 8.310 nan 0.000 0.456 176 H N 1.842 120.667 119.070 -0.408 0.000 2.333 176 H HA 0.236 4.795 4.556 0.006 0.000 0.302 176 H C 2.778 177.944 175.328 -0.270 0.000 1.075 176 H CA 1.250 57.089 56.048 -0.350 0.000 1.348 176 H CB -0.988 28.550 29.762 -0.372 0.000 1.393 176 H HN 0.590 nan 8.280 nan 0.000 0.509 177 A N 0.845 123.586 122.820 -0.132 0.000 1.948 177 A HA -0.142 4.182 4.320 0.007 0.000 0.220 177 A C 2.758 180.270 177.584 -0.121 0.000 1.177 177 A CA 1.841 53.813 52.037 -0.108 0.000 0.636 177 A CB -0.829 18.110 19.000 -0.101 0.000 0.815 177 A HN 0.226 nan 8.150 nan 0.000 0.449 178 V N -0.738 119.079 119.914 -0.162 0.000 2.591 178 V HA -0.105 4.019 4.120 0.007 0.000 0.249 178 V C 2.906 178.886 176.094 -0.190 0.000 1.053 178 V CA 1.543 63.751 62.300 -0.155 0.000 1.068 178 V CB -0.892 30.834 31.823 -0.162 0.000 0.689 178 V HN 0.602 nan 8.190 nan 0.000 0.462 179 A N -0.276 122.375 122.820 -0.281 0.000 2.014 179 A HA -0.024 4.299 4.320 0.007 0.000 0.218 179 A C 2.150 179.508 177.584 -0.376 0.000 1.163 179 A CA 1.271 53.025 52.037 -0.471 0.000 0.652 179 A CB -0.334 18.224 19.000 -0.737 0.000 0.808 179 A HN 0.503 nan 8.150 nan 0.000 0.449 180 L N -0.236 120.878 121.223 -0.182 0.000 2.131 180 L HA -0.091 4.253 4.340 0.007 0.000 0.206 180 L C 2.893 179.757 176.870 -0.011 0.000 1.087 180 L CA 1.542 56.362 54.840 -0.033 0.000 0.767 180 L CB -0.656 41.395 42.059 -0.013 0.000 0.917 180 L HN 0.588 nan 8.230 nan 0.000 0.441 181 T N -2.774 111.754 114.554 -0.043 0.000 2.881 181 T HA -0.175 4.179 4.350 0.007 0.000 0.270 181 T C 1.964 176.656 174.700 -0.013 0.000 1.068 181 T CA 0.777 62.862 62.100 -0.025 0.000 1.131 181 T CB -0.251 68.594 68.868 -0.037 0.000 0.871 181 T HN 0.258 nan 8.240 nan 0.000 0.479 182 R N 0.922 121.410 120.500 -0.021 0.000 2.115 182 R HA -0.009 4.335 4.340 0.007 0.000 0.226 182 R C 2.053 178.381 176.300 0.046 0.000 1.100 182 R CA 1.305 57.408 56.100 0.005 0.000 0.980 182 R CB -0.248 30.053 30.300 0.002 0.000 0.875 182 R HN 0.439 nan 8.270 nan 0.000 0.445 183 D N -0.040 120.406 120.400 0.076 0.000 2.178 183 D HA -0.109 4.535 4.640 0.007 0.000 0.201 183 D C 1.791 178.125 176.300 0.057 0.000 0.980 183 D CA 1.112 55.164 54.000 0.088 0.000 0.842 183 D CB -0.077 40.794 40.800 0.120 0.000 0.948 183 D HN -0.002 nan 8.370 nan 0.000 0.472 184 S N 0.109 115.835 115.700 0.042 0.000 2.368 184 S HA -0.180 4.294 4.470 0.007 0.000 0.224 184 S C 1.828 176.446 174.600 0.030 0.000 1.029 184 S CA 1.233 59.453 58.200 0.034 0.000 0.988 184 S CB -0.006 63.206 63.200 0.020 0.000 0.838 184 S HN 0.286 nan 8.310 nan 0.000 0.462 185 E N 0.321 120.535 120.200 0.024 0.000 2.110 185 E HA -0.137 4.217 4.350 0.007 0.000 0.193 185 E C 2.271 178.889 176.600 0.030 0.000 0.988 185 E CA 0.913 57.325 56.400 0.020 0.000 0.804 185 E CB -0.001 29.705 29.700 0.011 0.000 0.745 185 E HN 0.381 nan 8.360 nan 0.000 0.458 186 R N 0.015 120.537 120.500 0.037 0.000 2.090 186 R HA -0.055 4.289 4.340 0.007 0.000 0.228 186 R C 2.589 178.925 176.300 0.060 0.000 1.110 186 R CA 0.912 57.039 56.100 0.044 0.000 0.973 186 R CB -0.249 30.075 30.300 0.041 0.000 0.869 186 R HN 0.258 nan 8.270 nan 0.000 0.440 187 L N 0.080 121.342 121.223 0.066 0.000 2.017 187 L HA -0.062 4.282 4.340 0.007 0.000 0.208 187 L C 2.240 179.155 176.870 0.075 0.000 1.073 187 L CA 1.893 56.788 54.840 0.091 0.000 0.745 187 L CB -0.622 41.490 42.059 0.089 0.000 0.894 187 L HN 0.217 nan 8.230 nan 0.000 0.432 188 G N -1.086 107.743 108.800 0.049 0.000 2.440 188 G HA2 -0.269 3.695 3.960 0.007 0.000 0.218 188 G HA3 -0.269 3.695 3.960 0.007 0.000 0.218 188 G C 1.362 176.284 174.900 0.037 0.000 1.154 188 G CA 0.869 45.989 45.100 0.033 0.000 0.767 188 G HN 0.509 nan 8.290 nan 0.000 0.552 189 E N -0.211 120.015 120.200 0.042 0.000 2.118 189 E HA -0.093 4.261 4.350 0.007 0.000 0.195 189 E C 2.644 179.280 176.600 0.060 0.000 0.992 189 E CA 0.904 57.331 56.400 0.044 0.000 0.804 189 E CB -0.103 29.622 29.700 0.042 0.000 0.741 189 E HN 0.311 nan 8.360 nan 0.000 0.458 190 V N 1.194 121.156 119.914 0.081 0.000 2.626 190 V HA -0.214 3.910 4.120 0.007 0.000 0.252 190 V C 2.181 178.331 176.094 0.093 0.000 1.067 190 V CA 1.421 63.787 62.300 0.111 0.000 1.081 190 V CB -0.292 31.631 31.823 0.166 0.000 0.686 190 V HN 0.171 nan 8.190 nan 0.000 0.468 191 K N -0.019 120.418 120.400 0.062 0.000 2.057 191 K HA -0.106 4.218 4.320 0.007 0.000 0.206 191 K C 2.374 178.986 176.600 0.020 0.000 1.050 191 K CA 1.069 57.371 56.287 0.025 0.000 0.935 191 K CB -0.073 32.429 32.500 0.003 0.000 0.715 191 K HN 0.371 nan 8.250 nan 0.000 0.439 192 R N -0.124 120.393 120.500 0.028 0.000 2.152 192 R HA -0.092 4.252 4.340 0.007 0.000 0.232 192 R C 2.114 178.439 176.300 0.042 0.000 1.117 192 R CA 1.043 57.159 56.100 0.028 0.000 0.981 192 R CB -0.074 30.243 30.300 0.028 0.000 0.870 192 R HN 0.129 nan 8.270 nan 0.000 0.451 193 R N -0.064 120.470 120.500 0.057 0.000 2.254 193 R HA 0.168 4.512 4.340 0.007 0.000 0.195 193 R C 2.002 178.344 176.300 0.069 0.000 0.957 193 R CA 0.321 56.463 56.100 0.070 0.000 1.024 193 R CB 0.244 30.597 30.300 0.090 0.000 0.952 193 R HN 0.182 nan 8.270 nan 0.000 0.484 194 I N 0.517 121.123 120.570 0.061 0.000 2.584 194 I HA -0.145 4.029 4.170 0.007 0.000 0.255 194 I C 0.949 177.093 176.117 0.046 0.000 1.145 194 I CA 0.579 61.896 61.300 0.028 0.000 1.462 194 I CB -0.041 37.976 38.000 0.029 0.000 1.102 194 I HN 0.017 nan 8.210 nan 0.000 0.433 195 N N 1.407 120.135 118.700 0.046 0.000 2.906 195 N HA 0.038 4.782 4.740 0.007 0.000 0.282 195 N C -0.936 174.756 175.510 0.302 0.000 1.293 195 N CA 0.224 53.324 53.050 0.083 0.000 1.059 195 N CB -0.163 38.304 38.487 -0.033 0.000 1.388 195 N HN -0.081 nan 8.380 nan 0.000 0.533 196 V N 1.898 121.996 119.914 0.307 0.000 2.380 196 V HA 0.229 4.353 4.120 0.007 0.000 0.286 196 V C 0.123 176.167 176.094 -0.084 0.000 1.015 196 V CA -1.118 61.267 62.300 0.142 0.000 0.834 196 V CB 1.511 33.354 31.823 0.034 0.000 1.009 196 V HN 0.200 nan 8.190 nan 0.000 0.428 197 L N 9.099 130.069 121.223 -0.422 0.000 2.615 197 L HA 0.207 4.551 4.340 0.007 0.000 0.271 197 L C -1.113 175.446 176.870 -0.518 0.000 1.183 197 L CA -0.123 54.072 54.840 -1.076 0.000 0.933 197 L CB 0.919 42.378 42.059 -1.001 0.000 1.199 197 L HN 0.412 nan 8.230 nan 0.000 0.487 198 P HA -0.038 nan 4.420 nan 0.000 0.234 198 P C 0.649 177.818 177.300 -0.218 0.000 1.175 198 P CA 0.094 63.039 63.100 -0.258 0.000 0.801 198 P CB 0.317 31.888 31.700 -0.215 0.000 0.891 199 L N 0.624 121.686 121.223 -0.268 0.000 2.615 199 L HA 0.032 4.376 4.340 0.007 0.000 0.284 199 L C 1.383 178.172 176.870 -0.135 0.000 1.237 199 L CA 1.825 56.544 54.840 -0.202 0.000 0.905 199 L CB -0.542 41.400 42.059 -0.195 0.000 1.149 199 L HN 0.355 nan 8.230 nan 0.000 0.499 200 G N 2.262 111.000 108.800 -0.103 0.000 2.144 200 G HA2 -0.229 3.735 3.960 0.007 0.000 0.218 200 G HA3 -0.229 3.735 3.960 0.007 0.000 0.218 200 G C 0.699 175.573 174.900 -0.043 0.000 0.988 200 G CA 0.247 45.326 45.100 -0.036 0.000 0.659 200 G HN 0.619 nan 8.290 nan 0.000 0.522 201 S N -0.233 115.427 115.700 -0.066 0.000 2.535 201 S HA 0.477 4.951 4.470 0.007 0.000 0.214 201 S C 1.852 176.427 174.600 -0.042 0.000 0.980 201 S CA 1.382 59.553 58.200 -0.048 0.000 0.907 201 S CB 0.201 63.370 63.200 -0.051 0.000 0.790 201 S HN 2.226 nan 8.310 nan 0.000 0.510 202 G N 1.647 110.413 108.800 -0.058 0.000 2.539 202 G HA2 -0.212 3.752 3.960 0.007 0.000 0.256 202 G HA3 -0.212 3.752 3.960 0.007 0.000 0.256 202 G C 0.811 175.674 174.900 -0.062 0.000 1.233 202 G CA -0.039 45.029 45.100 -0.054 0.000 0.936 202 G HN 0.675 nan 8.290 nan 0.000 0.571 203 A N -0.942 121.851 122.820 -0.046 0.000 2.072 203 A HA 0.574 4.898 4.320 0.007 0.000 0.216 203 A C 1.883 179.454 177.584 -0.022 0.000 1.156 203 A CA 2.544 54.550 52.037 -0.051 0.000 0.701 203 A CB -0.371 18.607 19.000 -0.038 0.000 0.816 203 A HN 2.286 nan 8.150 nan 0.000 0.458 204 L N -7.422 113.796 121.223 -0.008 0.000 5.773 204 L HA 0.378 4.722 4.340 0.007 0.000 0.594 204 L C 0.876 177.751 176.870 0.008 0.000 0.567 204 L CA 0.531 55.377 54.840 0.011 0.000 2.513 204 L CB -0.757 41.320 42.059 0.030 0.000 1.856 204 L HN 0.041 nan 8.230 nan 0.000 0.551 205 A N 0.402 123.222 122.820 0.001 0.000 2.358 205 A HA 0.851 5.175 4.320 0.007 0.000 0.223 205 A C 1.159 178.742 177.584 -0.001 0.000 1.218 205 A CA 0.728 52.766 52.037 0.002 0.000 0.942 205 A CB 0.421 19.423 19.000 0.004 0.000 1.005 205 A HN 1.462 nan 8.150 nan 0.000 0.514 206 G N -0.247 108.549 108.800 -0.007 0.000 2.384 206 G HA2 0.067 4.031 3.960 0.007 0.000 0.668 206 G HA3 0.067 4.031 3.960 0.007 0.000 0.668 206 G C -0.902 173.997 174.900 -0.002 0.000 1.280 206 G CA -0.335 44.761 45.100 -0.007 0.000 0.992 206 G HN 0.692 nan 8.290 nan 0.000 0.512 207 N N 1.246 119.950 118.700 0.006 0.000 2.414 207 N HA 0.608 5.352 4.740 0.007 0.000 0.256 207 N C -0.292 175.231 175.510 0.021 0.000 1.029 207 N CA -1.271 51.794 53.050 0.024 0.000 0.948 207 N CB 1.563 40.079 38.487 0.048 0.000 1.102 207 N HN 0.342 nan 8.380 nan 0.000 0.496 208 P HA 0.000 nan 4.420 nan 0.000 0.241 208 P C 0.323 177.632 177.300 0.015 0.000 1.191 208 P CA 0.713 63.822 63.100 0.015 0.000 0.771 208 P CB 0.312 32.021 31.700 0.014 0.000 0.929 209 L N -0.824 120.411 121.223 0.021 0.000 2.607 209 L HA 0.214 4.558 4.340 0.007 0.000 0.228 209 L C 0.532 177.404 176.870 0.002 0.000 1.123 209 L CA -0.068 54.779 54.840 0.011 0.000 0.890 209 L CB -0.895 41.172 42.059 0.013 0.000 1.103 209 L HN -0.065 nan 8.230 nan 0.000 0.468 210 D N 1.717 122.121 120.400 0.006 0.000 2.697 210 D HA -0.236 4.408 4.640 0.007 0.000 0.238 210 D C 0.068 176.365 176.300 -0.005 0.000 1.152 210 D CA 0.471 54.472 54.000 0.001 0.000 0.666 210 D CB -0.692 40.106 40.800 -0.003 0.000 1.037 210 D HN 0.360 nan 8.370 nan 0.000 0.423 211 I N 0.106 120.677 120.570 0.002 0.000 2.945 211 I HA 0.040 4.214 4.170 0.007 0.000 0.292 211 I C 0.731 176.843 176.117 -0.007 0.000 1.093 211 I CA -0.205 61.087 61.300 -0.012 0.000 1.336 211 I CB 0.617 38.620 38.000 0.004 0.000 1.435 211 I HN -0.044 nan 8.210 nan 0.000 0.593 212 D N 5.599 125.988 120.400 -0.018 0.000 2.435 212 D HA 0.097 4.741 4.640 0.007 0.000 0.230 212 D C 1.071 177.369 176.300 -0.003 0.000 1.215 212 D CA 0.100 54.094 54.000 -0.011 0.000 0.947 212 D CB 0.508 41.298 40.800 -0.016 0.000 1.048 212 D HN 0.482 nan 8.370 nan 0.000 0.512 213 R N 2.005 122.504 120.500 -0.001 0.000 2.105 213 R HA -0.192 4.152 4.340 0.007 0.000 0.239 213 R C 1.635 177.928 176.300 -0.012 0.000 1.135 213 R CA 1.087 57.183 56.100 -0.007 0.000 0.967 213 R CB 0.090 30.379 30.300 -0.018 0.000 0.861 213 R HN 0.373 nan 8.270 nan 0.000 0.442 214 E N 1.316 121.512 120.200 -0.006 0.000 2.085 214 E HA -0.212 4.142 4.350 0.007 0.000 0.194 214 E C 1.889 178.494 176.600 0.008 0.000 0.994 214 E CA 1.476 57.876 56.400 0.000 0.000 0.801 214 E CB -0.245 29.456 29.700 0.001 0.000 0.743 214 E HN 0.215 nan 8.360 nan 0.000 0.453 215 M N -0.257 119.346 119.600 0.005 0.000 2.149 215 M HA -0.163 4.321 4.480 0.007 0.000 0.261 215 M C 1.876 178.188 176.300 0.020 0.000 1.064 215 M CA 1.443 56.748 55.300 0.008 0.000 1.102 215 M CB -0.090 32.508 32.600 -0.003 0.000 1.369 215 M HN 0.245 nan 8.290 nan 0.000 0.408 216 L N -0.465 120.769 121.223 0.018 0.000 2.046 216 L HA -0.229 4.115 4.340 0.007 0.000 0.208 216 L C 2.758 179.653 176.870 0.042 0.000 1.077 216 L CA 1.400 56.258 54.840 0.030 0.000 0.747 216 L CB -0.884 41.185 42.059 0.017 0.000 0.896 216 L HN 0.386 nan 8.230 nan 0.000 0.432 217 R N 0.366 120.881 120.500 0.025 0.000 2.113 217 R HA -0.259 4.085 4.340 0.007 0.000 0.231 217 R C 2.640 179.021 176.300 0.136 0.000 1.129 217 R CA 2.477 58.623 56.100 0.076 0.000 0.915 217 R CB -0.579 29.751 30.300 0.049 0.000 0.837 217 R HN 0.398 nan 8.270 nan 0.000 0.430 218 S N 0.248 115.996 115.700 0.080 0.000 2.387 218 S HA -0.175 4.299 4.470 0.007 0.000 0.230 218 S C 1.887 176.528 174.600 0.067 0.000 1.035 218 S CA 1.446 59.686 58.200 0.066 0.000 1.014 218 S CB -0.330 62.892 63.200 0.038 0.000 0.836 218 S HN 0.395 nan 8.310 nan 0.000 0.466 219 E N 1.082 121.323 120.200 0.069 0.000 2.097 219 E HA -0.069 4.285 4.350 0.007 0.000 0.196 219 E C 1.642 178.293 176.600 0.085 0.000 1.000 219 E CA 1.257 57.696 56.400 0.064 0.000 0.804 219 E CB -0.291 29.445 29.700 0.060 0.000 0.740 219 E HN 0.657 nan 8.360 nan 0.000 0.454 220 L N 0.373 121.687 121.223 0.153 0.000 2.700 220 L HA 0.069 4.413 4.340 0.007 0.000 0.234 220 L C 0.073 176.999 176.870 0.094 0.000 1.156 220 L CA -0.076 54.881 54.840 0.195 0.000 0.946 220 L CB 0.240 42.553 42.059 0.422 0.000 1.216 220 L HN -0.070 nan 8.230 nan 0.000 0.493 221 D N -0.756 119.687 120.400 0.072 0.000 3.059 221 D HA -0.221 4.423 4.640 0.007 0.000 0.220 221 D C 0.149 176.420 176.300 -0.050 0.000 1.169 221 D CA 0.955 54.946 54.000 -0.014 0.000 0.902 221 D CB -0.952 39.794 40.800 -0.090 0.000 1.116 221 D HN 0.151 nan 8.370 nan 0.000 0.417 222 F N 0.271 120.207 119.950 -0.024 0.000 2.506 222 F HA 0.267 4.796 4.527 0.003 0.000 0.351 222 F C 1.872 177.658 175.800 -0.024 0.000 1.136 222 F CA 0.400 58.383 58.000 -0.030 0.000 1.298 222 F CB 0.599 39.578 39.000 -0.035 0.000 1.145 222 F HN -0.071 nan 8.300 nan 0.000 0.593 223 A N 2.006 124.913 122.820 0.145 0.000 1.828 223 A HA -0.006 4.318 4.320 0.007 0.000 0.215 223 A C 1.102 178.741 177.584 0.092 0.000 1.203 223 A CA 1.783 53.869 52.037 0.081 0.000 0.614 223 A CB -0.810 18.223 19.000 0.055 0.000 0.844 223 A HN 0.700 nan 8.150 nan 0.000 0.445 224 S N -2.187 113.575 115.700 0.102 0.000 2.874 224 S HA 0.778 5.252 4.470 0.007 0.000 0.318 224 S C -0.471 174.147 174.600 0.030 0.000 1.109 224 S CA -0.750 57.485 58.200 0.058 0.000 0.878 224 S CB 0.786 64.008 63.200 0.036 0.000 1.307 224 S HN 0.330 nan 8.310 nan 0.000 0.592 225 I N 1.038 121.604 120.570 -0.006 0.000 2.693 225 I HA 0.410 4.584 4.170 0.007 0.000 0.303 225 I C 0.243 176.331 176.117 -0.047 0.000 1.025 225 I CA -0.829 60.441 61.300 -0.050 0.000 1.086 225 I CB 2.087 40.061 38.000 -0.042 0.000 1.268 225 I HN 0.563 nan 8.210 nan 0.000 0.440 226 S N 2.782 118.437 115.700 -0.075 0.000 2.572 226 S HA 0.082 4.556 4.470 0.007 0.000 0.262 226 S C 0.703 175.285 174.600 -0.030 0.000 1.375 226 S CA -0.117 58.050 58.200 -0.054 0.000 0.996 226 S CB 0.549 63.708 63.200 -0.070 0.000 0.892 226 S HN 0.386 nan 8.310 nan 0.000 0.562 227 L N 0.866 122.079 121.223 -0.016 0.000 2.577 227 L HA 0.389 4.733 4.340 0.007 0.000 0.225 227 L C 0.508 177.375 176.870 -0.005 0.000 1.053 227 L CA 0.742 55.578 54.840 -0.007 0.000 0.866 227 L CB -0.509 41.550 42.059 0.001 0.000 1.132 227 L HN 0.612 nan 8.230 nan 0.000 0.486 228 N N -1.686 117.012 118.700 -0.003 0.000 2.430 228 N HA 0.185 4.929 4.740 0.007 0.000 0.290 228 N C 0.895 176.405 175.510 -0.000 0.000 1.063 228 N CA 0.384 53.434 53.050 0.001 0.000 0.883 228 N CB 1.358 39.850 38.487 0.008 0.000 1.465 228 N HN 0.000 nan 8.380 nan 0.000 0.493 229 S N 3.529 119.227 115.700 -0.003 0.000 2.348 229 S HA -0.230 4.244 4.470 0.007 0.000 0.221 229 S C 1.786 176.391 174.600 0.008 0.000 1.033 229 S CA 0.945 59.142 58.200 -0.005 0.000 1.010 229 S CB -0.374 62.822 63.200 -0.007 0.000 0.891 229 S HN 0.654 nan 8.310 nan 0.000 0.442 230 M N 1.653 121.262 119.600 0.014 0.000 2.195 230 M HA -0.171 4.313 4.480 0.007 0.000 0.260 230 M C 2.183 178.503 176.300 0.033 0.000 1.066 230 M CA 2.103 57.418 55.300 0.025 0.000 1.089 230 M CB -0.690 31.923 32.600 0.021 0.000 1.377 230 M HN 0.466 nan 8.290 nan 0.000 0.411 231 D N 0.285 120.702 120.400 0.028 0.000 2.106 231 D HA -0.052 4.592 4.640 0.007 0.000 0.203 231 D C 1.894 178.224 176.300 0.050 0.000 0.977 231 D CA 1.623 55.645 54.000 0.038 0.000 0.844 231 D CB -0.012 40.806 40.800 0.031 0.000 1.002 231 D HN 0.211 nan 8.370 nan 0.000 0.461 232 A N -0.263 122.577 122.820 0.033 0.000 2.084 232 A HA -0.132 4.192 4.320 0.007 0.000 0.221 232 A C 2.182 179.800 177.584 0.056 0.000 1.161 232 A CA 1.096 53.152 52.037 0.031 0.000 0.653 232 A CB -0.723 18.267 19.000 -0.017 0.000 0.802 232 A HN 0.397 nan 8.150 nan 0.000 0.457 233 I N 0.028 120.632 120.570 0.057 0.000 2.406 233 I HA -0.128 4.046 4.170 0.007 0.000 0.249 233 I C 2.556 178.756 176.117 0.138 0.000 1.122 233 I CA 1.923 63.272 61.300 0.081 0.000 1.431 233 I CB -0.026 38.012 38.000 0.064 0.000 1.087 233 I HN 0.421 nan 8.210 nan 0.000 0.424 234 S N -0.649 115.118 115.700 0.113 0.000 2.497 234 S HA 0.085 4.559 4.470 0.007 0.000 0.218 234 S C 0.744 175.397 174.600 0.089 0.000 1.023 234 S CA -0.387 57.874 58.200 0.101 0.000 0.913 234 S CB -0.613 62.624 63.200 0.063 0.000 0.800 234 S HN 0.453 nan 8.310 nan 0.000 0.505 235 E N 1.720 121.985 120.200 0.109 0.000 2.392 235 E HA 0.269 4.623 4.350 0.007 0.000 0.264 235 E C 0.341 177.036 176.600 0.157 0.000 1.024 235 E CA -0.335 56.135 56.400 0.117 0.000 0.903 235 E CB 0.401 30.180 29.700 0.131 0.000 0.963 235 E HN -0.031 nan 8.360 nan 0.000 0.432 236 R N 2.381 122.897 120.500 0.027 0.000 2.590 236 R HA 0.100 4.443 4.340 0.007 0.000 0.410 236 R C -0.246 175.917 176.300 -0.230 0.000 1.010 236 R CA -0.134 55.830 56.100 -0.226 0.000 1.155 236 R CB 0.128 30.284 30.300 -0.240 0.000 1.455 236 R HN 0.623 nan 8.270 nan 0.000 0.567 237 D N 0.785 121.189 120.400 0.007 0.000 2.158 237 D HA -0.205 4.439 4.640 0.007 0.000 0.197 237 D C 1.563 177.905 176.300 0.071 0.000 0.995 237 D CA 1.346 55.374 54.000 0.045 0.000 0.846 237 D CB -0.295 40.569 40.800 0.107 0.000 0.941 237 D HN 0.387 nan 8.370 nan 0.000 0.456 238 F N -0.404 119.584 119.950 0.062 0.000 2.546 238 F HA -0.037 4.493 4.527 0.006 0.000 0.298 238 F C 1.719 177.585 175.800 0.109 0.000 1.120 238 F CA 0.341 58.388 58.000 0.078 0.000 1.456 238 F CB -0.540 38.499 39.000 0.064 0.000 1.088 238 F HN -0.160 nan 8.300 nan 0.000 0.572 239 V N -0.188 119.435 119.914 -0.486 0.000 2.492 239 V HA -0.114 4.010 4.120 0.007 0.000 0.241 239 V C 2.409 178.491 176.094 -0.020 0.000 1.041 239 V CA 1.079 63.209 62.300 -0.283 0.000 1.057 239 V CB -0.326 31.219 31.823 -0.463 0.000 0.711 239 V HN 0.295 nan 8.190 nan 0.000 0.468 240 V N 0.435 120.310 119.914 -0.065 0.000 2.237 240 V HA -0.310 3.814 4.120 0.007 0.000 0.245 240 V C 2.481 178.595 176.094 0.033 0.000 1.046 240 V CA 2.496 64.785 62.300 -0.018 0.000 1.007 240 V CB -0.674 31.133 31.823 -0.027 0.000 0.638 240 V HN 0.636 nan 8.190 nan 0.000 0.445 241 E N -0.485 119.756 120.200 0.067 0.000 2.147 241 E HA -0.302 4.052 4.350 0.007 0.000 0.199 241 E C 2.023 178.706 176.600 0.138 0.000 1.005 241 E CA 1.931 58.388 56.400 0.095 0.000 0.810 241 E CB -0.208 29.565 29.700 0.122 0.000 0.736 241 E HN 0.572 nan 8.360 nan 0.000 0.460 242 F N 1.001 120.970 119.950 0.032 0.000 2.084 242 F HA -0.114 4.416 4.527 0.005 0.000 0.296 242 F C 1.848 177.663 175.800 0.026 0.000 1.111 242 F CA 1.331 59.356 58.000 0.041 0.000 1.224 242 F CB -0.469 38.569 39.000 0.062 0.000 0.991 242 F HN -0.021 nan 8.300 nan 0.000 0.471 243 L N -0.438 120.678 121.223 -0.178 0.000 2.127 243 L HA -0.250 4.094 4.340 0.007 0.000 0.211 243 L C 2.520 179.272 176.870 -0.198 0.000 1.089 243 L CA 1.405 56.074 54.840 -0.285 0.000 0.757 243 L CB -1.048 40.947 42.059 -0.107 0.000 0.899 243 L HN 0.146 nan 8.230 nan 0.000 0.434 244 S N -0.427 115.214 115.700 -0.098 0.000 2.345 244 S HA -0.140 4.334 4.470 0.007 0.000 0.220 244 S C 2.045 176.591 174.600 -0.089 0.000 1.031 244 S CA 1.255 59.419 58.200 -0.061 0.000 0.996 244 S CB -0.228 62.961 63.200 -0.018 0.000 0.882 244 S HN 0.163 nan 8.310 nan 0.000 0.445 245 V N 2.157 122.021 119.914 -0.083 0.000 2.392 245 V HA -0.219 3.905 4.120 0.007 0.000 0.249 245 V C 2.577 178.590 176.094 -0.137 0.000 1.059 245 V CA 1.666 63.923 62.300 -0.071 0.000 1.051 245 V CB -1.271 30.551 31.823 -0.002 0.000 0.658 245 V HN 0.525 nan 8.190 nan 0.000 0.455 246 A N -0.013 122.649 122.820 -0.263 0.000 1.845 246 A HA -0.240 4.084 4.320 0.007 0.000 0.215 246 A C 2.427 179.904 177.584 -0.179 0.000 1.195 246 A CA 2.611 54.471 52.037 -0.294 0.000 0.616 246 A CB -1.209 17.473 19.000 -0.530 0.000 0.832 246 A HN 0.476 nan 8.150 nan 0.000 0.443 247 T N 0.325 114.788 114.554 -0.151 0.000 2.699 247 T HA -0.164 4.190 4.350 0.007 0.000 0.268 247 T C 1.839 176.455 174.700 -0.140 0.000 1.036 247 T CA 1.467 63.512 62.100 -0.091 0.000 1.147 247 T CB -0.403 68.456 68.868 -0.015 0.000 0.862 247 T HN 0.344 nan 8.240 nan 0.000 0.446 248 L N 0.335 121.456 121.223 -0.169 0.000 1.994 248 L HA -0.062 4.282 4.340 0.007 0.000 0.208 248 L C 2.442 179.087 176.870 -0.376 0.000 1.071 248 L CA 1.152 55.826 54.840 -0.276 0.000 0.745 248 L CB -0.414 41.508 42.059 -0.229 0.000 0.892 248 L HN 0.234 nan 8.230 nan 0.000 0.431 249 L N -0.175 120.919 121.223 -0.216 0.000 2.021 249 L HA -0.308 4.036 4.340 0.007 0.000 0.215 249 L C 2.465 179.272 176.870 -0.105 0.000 1.074 249 L CA 2.052 56.825 54.840 -0.112 0.000 0.760 249 L CB -0.593 41.441 42.059 -0.042 0.000 0.889 249 L HN 0.256 nan 8.230 nan 0.000 0.433 250 M N -1.158 118.376 119.600 -0.110 0.000 2.279 250 M HA -0.154 4.330 4.480 0.007 0.000 0.264 250 M C 2.363 178.607 176.300 -0.092 0.000 1.062 250 M CA 1.452 56.706 55.300 -0.077 0.000 1.099 250 M CB -1.052 31.510 32.600 -0.063 0.000 1.394 250 M HN 0.319 nan 8.290 nan 0.000 0.426 251 I N -0.759 119.714 120.570 -0.161 0.000 2.113 251 I HA -0.343 3.831 4.170 0.007 0.000 0.238 251 I C 2.311 178.395 176.117 -0.055 0.000 1.070 251 I CA 1.417 62.629 61.300 -0.147 0.000 1.332 251 I CB -0.572 37.297 38.000 -0.219 0.000 1.044 251 I HN 0.363 nan 8.210 nan 0.000 0.402 252 H N -0.161 118.887 119.070 -0.037 0.000 2.289 252 H HA -0.247 4.312 4.556 0.006 0.000 0.294 252 H C 2.082 177.389 175.328 -0.036 0.000 1.095 252 H CA 1.256 57.295 56.048 -0.014 0.000 1.256 252 H CB -0.092 29.663 29.762 -0.010 0.000 1.359 252 H HN 0.132 nan 8.280 nan 0.000 0.487 253 L N 0.853 122.118 121.223 0.070 0.000 2.187 253 L HA -0.174 4.170 4.340 0.007 0.000 0.213 253 L C 2.612 179.451 176.870 -0.052 0.000 1.100 253 L CA 1.734 56.562 54.840 -0.020 0.000 0.765 253 L CB -0.775 41.271 42.059 -0.020 0.000 0.904 253 L HN 0.355 nan 8.230 nan 0.000 0.437 254 S N -1.670 114.008 115.700 -0.036 0.000 2.395 254 S HA -0.128 4.346 4.470 0.007 0.000 0.225 254 S C 1.930 176.498 174.600 -0.053 0.000 1.027 254 S CA 0.428 58.599 58.200 -0.049 0.000 0.965 254 S CB -0.242 62.929 63.200 -0.048 0.000 0.812 254 S HN 0.403 nan 8.310 nan 0.000 0.482 255 K N 0.756 121.144 120.400 -0.020 0.000 2.097 255 K HA 0.009 4.332 4.320 0.007 0.000 0.206 255 K C 2.292 178.868 176.600 -0.039 0.000 1.049 255 K CA 1.500 57.792 56.287 0.008 0.000 0.933 255 K CB -0.347 32.208 32.500 0.091 0.000 0.717 255 K HN 0.468 nan 8.250 nan 0.000 0.442 256 M N 0.660 120.155 119.600 -0.175 0.000 2.175 256 M HA -0.112 4.371 4.480 0.007 0.000 0.264 256 M C 2.148 178.298 176.300 -0.251 0.000 1.063 256 M CA 1.444 56.453 55.300 -0.484 0.000 1.119 256 M CB -0.064 32.068 32.600 -0.780 0.000 1.377 256 M HN 0.157 nan 8.290 nan 0.000 0.415 257 A N 0.029 122.750 122.820 -0.166 0.000 1.933 257 A HA -0.217 4.107 4.320 0.007 0.000 0.218 257 A C 1.829 179.333 177.584 -0.133 0.000 1.175 257 A CA 2.054 54.018 52.037 -0.121 0.000 0.628 257 A CB -0.801 18.149 19.000 -0.083 0.000 0.814 257 A HN 0.635 nan 8.150 nan 0.000 0.444 258 E N 0.763 120.885 120.200 -0.130 0.000 2.085 258 E HA -0.199 4.155 4.350 0.007 0.000 0.194 258 E C 1.337 177.785 176.600 -0.253 0.000 0.994 258 E CA 1.845 58.155 56.400 -0.150 0.000 0.801 258 E CB -0.211 29.424 29.700 -0.107 0.000 0.743 258 E HN 0.594 nan 8.360 nan 0.000 0.453 259 D N -0.352 119.884 120.400 -0.274 0.000 2.084 259 D HA -0.129 4.515 4.640 0.007 0.000 0.196 259 D C 1.973 177.855 176.300 -0.696 0.000 0.985 259 D CA 0.923 54.589 54.000 -0.556 0.000 0.826 259 D CB -0.330 40.328 40.800 -0.237 0.000 0.978 259 D HN 0.187 nan 8.370 nan 0.000 0.456 260 L N 1.035 122.079 121.223 -0.298 0.000 2.042 260 L HA -0.120 4.224 4.340 0.007 0.000 0.210 260 L C 2.538 179.329 176.870 -0.132 0.000 1.076 260 L CA 1.009 55.778 54.840 -0.119 0.000 0.749 260 L CB -0.704 41.353 42.059 -0.003 0.000 0.893 260 L HN 0.060 nan 8.230 nan 0.000 0.432 261 I N -0.919 119.556 120.570 -0.158 0.000 2.163 261 I HA -0.353 3.821 4.170 0.007 0.000 0.243 261 I C 2.442 178.446 176.117 -0.188 0.000 1.085 261 I CA 1.555 62.778 61.300 -0.127 0.000 1.347 261 I CB -0.300 37.633 38.000 -0.112 0.000 1.044 261 I HN 0.192 nan 8.210 nan 0.000 0.408 262 I N -0.367 120.005 120.570 -0.330 0.000 2.226 262 I HA -0.313 3.861 4.170 0.007 0.000 0.245 262 I C 2.416 178.194 176.117 -0.566 0.000 1.100 262 I CA 1.398 62.404 61.300 -0.491 0.000 1.374 262 I CB -0.364 37.241 38.000 -0.659 0.000 1.057 262 I HN 0.195 nan 8.210 nan 0.000 0.413 263 Y N 0.722 120.715 120.300 -0.510 0.000 2.352 263 Y HA -0.137 4.417 4.550 0.006 0.000 0.292 263 Y C 2.899 178.710 175.900 -0.149 0.000 1.136 263 Y CA 0.803 58.675 58.100 -0.379 0.000 1.227 263 Y CB -1.244 37.196 38.460 -0.033 0.000 0.991 263 Y HN 0.273 nan 8.280 nan 0.000 0.545 264 S N -0.777 114.950 115.700 0.044 0.000 2.607 264 S HA -0.022 4.452 4.470 0.007 0.000 0.224 264 S C 0.912 175.529 174.600 0.028 0.000 0.969 264 S CA 0.088 58.320 58.200 0.052 0.000 0.927 264 S CB -1.346 61.877 63.200 0.040 0.000 0.772 264 S HN 0.400 nan 8.310 nan 0.000 0.533 265 T N -0.150 114.405 114.554 0.001 0.000 2.919 265 T HA 0.336 4.690 4.350 0.007 0.000 0.302 265 T C 1.172 175.914 174.700 0.070 0.000 1.031 265 T CA -0.144 61.976 62.100 0.034 0.000 1.127 265 T CB 1.137 70.041 68.868 0.059 0.000 0.952 265 T HN 0.103 nan 8.240 nan 0.000 0.540 266 S N 2.423 118.154 115.700 0.051 0.000 2.359 266 S HA -0.172 4.301 4.470 0.007 0.000 0.223 266 S C 1.953 176.574 174.600 0.035 0.000 1.039 266 S CA 1.712 59.935 58.200 0.038 0.000 1.042 266 S CB -0.550 62.665 63.200 0.025 0.000 0.915 266 S HN 0.889 nan 8.310 nan 0.000 0.439 267 E N 0.512 120.739 120.200 0.045 0.000 2.187 267 E HA -0.141 4.213 4.350 0.007 0.000 0.199 267 E C 1.467 178.005 176.600 -0.104 0.000 1.004 267 E CA 1.307 57.703 56.400 -0.007 0.000 0.813 267 E CB -0.331 29.391 29.700 0.036 0.000 0.736 267 E HN 0.592 nan 8.360 nan 0.000 0.468 268 F N -1.515 118.301 119.950 -0.222 0.000 2.453 268 F HA 0.285 4.816 4.527 0.007 0.000 0.284 268 F C 1.992 177.565 175.800 -0.380 0.000 1.065 268 F CA 0.709 58.417 58.000 -0.487 0.000 1.411 268 F CB -0.155 38.417 39.000 -0.713 0.000 1.131 268 F HN 0.122 nan 8.300 nan 0.000 0.582 269 G N 0.260 109.083 108.800 0.039 0.000 2.225 269 G HA2 -0.354 3.610 3.960 0.007 0.000 0.272 269 G HA3 -0.354 3.610 3.960 0.007 0.000 0.272 269 G C 1.091 176.114 174.900 0.205 0.000 0.996 269 G CA 0.729 45.883 45.100 0.090 0.000 0.710 269 G HN 0.241 nan 8.290 nan 0.000 0.522 270 F N -0.518 119.459 119.950 0.045 0.000 2.202 270 F HA 0.240 4.771 4.527 0.006 0.000 0.301 270 F C 1.633 177.374 175.800 -0.099 0.000 1.082 270 F CA 1.392 59.346 58.000 -0.078 0.000 1.313 270 F CB -0.565 38.316 39.000 -0.198 0.000 1.024 270 F HN 0.567 nan 8.300 nan 0.000 0.495 271 L N -4.194 117.138 121.223 0.182 0.000 2.838 271 L HA 0.706 5.050 4.340 0.007 0.000 0.266 271 L C -0.976 175.946 176.870 0.087 0.000 1.040 271 L CA -0.659 54.235 54.840 0.090 0.000 0.906 271 L CB 2.079 44.199 42.059 0.102 0.000 1.501 271 L HN -0.361 nan 8.230 nan 0.000 0.407 272 T N 1.936 116.527 114.554 0.062 0.000 2.949 272 T HA 0.586 4.940 4.350 0.007 0.000 0.300 272 T C -0.285 174.452 174.700 0.062 0.000 0.988 272 T CA -0.415 61.720 62.100 0.059 0.000 0.993 272 T CB 0.904 69.799 68.868 0.045 0.000 0.984 272 T HN 0.653 nan 8.240 nan 0.000 0.442 273 L N 2.168 123.432 121.223 0.069 0.000 2.482 273 L HA 0.277 4.620 4.340 0.007 0.000 0.273 273 L C 1.359 178.289 176.870 0.100 0.000 1.228 273 L CA -0.289 54.598 54.840 0.078 0.000 0.827 273 L CB 0.474 42.586 42.059 0.087 0.000 1.099 273 L HN 0.620 nan 8.230 nan 0.000 0.494 274 S N 0.373 116.158 115.700 0.142 0.000 2.584 274 S HA -0.016 4.458 4.470 0.007 0.000 0.270 274 S C 0.903 175.611 174.600 0.180 0.000 1.346 274 S CA -0.559 57.749 58.200 0.180 0.000 1.018 274 S CB 0.673 64.044 63.200 0.285 0.000 0.899 274 S HN 0.626 nan 8.310 nan 0.000 0.542 275 D N 2.660 123.131 120.400 0.119 0.000 2.117 275 D HA -0.082 4.562 4.640 0.007 0.000 0.197 275 D C 2.184 178.508 176.300 0.039 0.000 0.987 275 D CA 1.554 55.594 54.000 0.067 0.000 0.829 275 D CB -0.792 40.030 40.800 0.037 0.000 0.961 275 D HN 0.685 nan 8.370 nan 0.000 0.460 276 A N 0.584 123.420 122.820 0.025 0.000 1.986 276 A HA -0.174 4.150 4.320 0.007 0.000 0.220 276 A C 1.307 178.633 177.584 -0.431 0.000 1.171 276 A CA 1.151 53.060 52.037 -0.214 0.000 0.640 276 A CB -0.675 18.148 19.000 -0.295 0.000 0.811 276 A HN 0.196 nan 8.150 nan 0.000 0.451 277 F N -0.093 119.863 119.950 0.010 0.000 2.772 277 F HA 0.314 4.845 4.527 0.007 0.000 0.302 277 F C 0.828 176.632 175.800 0.007 0.000 1.136 277 F CA 0.253 58.258 58.000 0.008 0.000 1.322 277 F CB 0.103 39.109 39.000 0.010 0.000 0.967 277 F HN 0.193 nan 8.300 nan 0.000 0.513 278 S N -2.268 113.497 115.700 0.110 0.000 2.671 278 S HA 0.773 5.247 4.470 0.007 0.000 0.277 278 S C -0.603 174.016 174.600 0.032 0.000 1.165 278 S CA -0.728 57.517 58.200 0.075 0.000 0.822 278 S CB 2.369 65.620 63.200 0.085 0.000 1.150 278 S HN -0.138 nan 8.310 nan 0.000 0.479 279 T N 0.002 114.571 114.554 0.026 0.000 2.908 279 T HA 0.892 5.246 4.350 0.007 0.000 0.290 279 T C 0.123 174.832 174.700 0.015 0.000 1.034 279 T CA -0.119 61.989 62.100 0.013 0.000 1.010 279 T CB 1.497 70.370 68.868 0.008 0.000 1.068 279 T HN 1.202 nan 8.240 nan 0.000 0.481 280 G N 0.261 109.067 108.800 0.010 0.000 2.815 280 G HA2 0.679 4.643 3.960 0.007 0.000 0.305 280 G HA3 0.679 4.643 3.960 0.007 0.000 0.305 280 G C -1.451 173.453 174.900 0.007 0.000 1.277 280 G CA -0.494 44.613 45.100 0.011 0.000 0.795 280 G HN 0.773 nan 8.290 nan 0.000 0.528 281 S N -1.739 113.965 115.700 0.008 0.000 2.541 281 S HA 0.504 4.978 4.470 0.007 0.000 0.271 281 S C 1.017 175.621 174.600 0.006 0.000 1.133 281 S CA 0.626 58.829 58.200 0.006 0.000 0.876 281 S CB 1.651 64.855 63.200 0.005 0.000 1.105 281 S HN 1.218 nan 8.310 nan 0.000 0.470 282 S N 2.671 118.374 115.700 0.005 0.000 2.423 282 S HA -0.022 4.452 4.470 0.007 0.000 0.231 282 S C 1.557 176.160 174.600 0.005 0.000 1.014 282 S CA 1.080 59.283 58.200 0.005 0.000 0.965 282 S CB -0.444 62.759 63.200 0.004 0.000 0.785 282 S HN 0.627 nan 8.310 nan 0.000 0.495 283 L N 0.772 121.997 121.223 0.005 0.000 2.240 283 L HA 0.356 4.700 4.340 0.007 0.000 0.211 283 L C 0.879 177.752 176.870 0.006 0.000 1.106 283 L CA 1.160 56.003 54.840 0.005 0.000 0.793 283 L CB -0.094 41.967 42.059 0.004 0.000 0.927 283 L HN 0.370 nan 8.230 nan 0.000 0.446 284 M N -0.909 118.695 119.600 0.007 0.000 2.353 284 M HA 0.211 4.695 4.480 0.007 0.000 0.218 284 M C -1.806 174.500 176.300 0.010 0.000 1.044 284 M CA -1.152 54.153 55.300 0.008 0.000 0.615 284 M CB 1.355 33.960 32.600 0.008 0.000 1.531 284 M HN -0.179 nan 8.290 nan 0.000 0.378 285 P HA -0.166 nan 4.420 nan 0.000 0.216 285 P C 0.274 177.582 177.300 0.014 0.000 1.153 285 P CA 1.319 64.425 63.100 0.012 0.000 0.858 285 P CB 0.172 31.879 31.700 0.011 0.000 0.789 286 Q N 0.418 120.226 119.800 0.014 0.000 3.184 286 Q HA 0.180 4.524 4.340 0.007 0.000 0.288 286 Q C -0.079 175.931 176.000 0.017 0.000 1.412 286 Q CA 0.370 56.182 55.803 0.016 0.000 0.991 286 Q CB -0.345 28.401 28.738 0.014 0.000 1.688 286 Q HN 0.263 nan 8.270 nan 0.000 0.554 287 K N 1.198 121.609 120.400 0.018 0.000 2.690 287 K HA 0.165 4.489 4.320 0.007 0.000 0.305 287 K C -1.170 175.443 176.600 0.021 0.000 1.200 287 K CA -0.269 56.029 56.287 0.018 0.000 1.071 287 K CB 0.753 33.261 32.500 0.014 0.000 1.366 287 K HN -0.076 nan 8.250 nan 0.000 0.513 288 K N 2.805 123.220 120.400 0.025 0.000 2.263 288 K HA 0.308 4.632 4.320 0.007 0.000 0.272 288 K C -0.753 175.864 176.600 0.027 0.000 1.033 288 K CA -0.831 55.474 56.287 0.031 0.000 0.884 288 K CB 1.234 33.758 32.500 0.040 0.000 1.107 288 K HN 0.482 nan 8.250 nan 0.000 0.460 289 N N 4.427 123.142 118.700 0.025 0.000 2.414 289 N HA 0.144 4.888 4.740 0.007 0.000 0.256 289 N C -2.260 173.266 175.510 0.028 0.000 1.029 289 N CA -1.589 51.473 53.050 0.020 0.000 0.948 289 N CB 1.164 39.660 38.487 0.015 0.000 1.102 289 N HN 0.206 nan 8.380 nan 0.000 0.496 290 P HA 0.068 nan 4.420 nan 0.000 0.235 290 P C -0.230 177.088 177.300 0.030 0.000 1.720 290 P CA -0.039 63.078 63.100 0.029 0.000 1.003 290 P CB 0.136 31.840 31.700 0.007 0.000 1.968 291 D N 0.984 121.408 120.400 0.039 0.000 2.104 291 D HA -0.178 4.466 4.640 0.007 0.000 0.194 291 D C 2.267 178.595 176.300 0.045 0.000 0.994 291 D CA 2.198 56.218 54.000 0.033 0.000 0.830 291 D CB -0.262 40.554 40.800 0.027 0.000 0.959 291 D HN 0.295 nan 8.370 nan 0.000 0.452 292 S N 0.157 115.908 115.700 0.085 0.000 2.359 292 S HA -0.169 4.305 4.470 0.007 0.000 0.224 292 S C 2.174 176.811 174.600 0.061 0.000 1.035 292 S CA 0.820 59.088 58.200 0.113 0.000 1.018 292 S CB -0.855 62.490 63.200 0.242 0.000 0.876 292 S HN 0.259 nan 8.310 nan 0.000 0.448 293 L N 1.285 122.532 121.223 0.039 0.000 1.989 293 L HA -0.134 4.210 4.340 0.007 0.000 0.211 293 L C 3.048 179.912 176.870 -0.010 0.000 1.071 293 L CA 1.999 56.838 54.840 -0.000 0.000 0.749 293 L CB -0.809 41.239 42.059 -0.019 0.000 0.890 293 L HN 0.403 nan 8.230 nan 0.000 0.431 294 E N 0.267 120.464 120.200 -0.005 0.000 2.049 294 E HA -0.253 4.101 4.350 0.007 0.000 0.198 294 E C 2.327 178.924 176.600 -0.004 0.000 1.007 294 E CA 1.367 57.761 56.400 -0.010 0.000 0.809 294 E CB -0.249 29.448 29.700 -0.006 0.000 0.749 294 E HN 0.369 nan 8.360 nan 0.000 0.450 295 L N 0.610 121.836 121.223 0.006 0.000 1.990 295 L HA -0.253 4.091 4.340 0.007 0.000 0.213 295 L C 2.520 179.393 176.870 0.004 0.000 1.072 295 L CA 1.200 56.044 54.840 0.008 0.000 0.755 295 L CB -0.405 41.664 42.059 0.016 0.000 0.889 295 L HN 0.193 nan 8.230 nan 0.000 0.432 296 I N -0.730 119.843 120.570 0.005 0.000 2.335 296 I HA -0.324 3.850 4.170 0.007 0.000 0.251 296 I C 2.814 178.921 176.117 -0.015 0.000 1.129 296 I CA 1.194 62.492 61.300 -0.004 0.000 1.402 296 I CB -0.255 37.741 38.000 -0.007 0.000 1.069 296 I HN 0.244 nan 8.210 nan 0.000 0.424 297 R N 0.604 121.092 120.500 -0.020 0.000 2.090 297 R HA -0.143 4.201 4.340 0.007 0.000 0.228 297 R C 2.517 178.806 176.300 -0.019 0.000 1.110 297 R CA 1.643 57.727 56.100 -0.028 0.000 0.973 297 R CB -0.087 30.193 30.300 -0.034 0.000 0.869 297 R HN 0.426 nan 8.270 nan 0.000 0.440 298 S N 0.300 115.994 115.700 -0.009 0.000 2.406 298 S HA -0.026 4.448 4.470 0.007 0.000 0.228 298 S C 1.528 176.132 174.600 0.006 0.000 1.020 298 S CA 0.502 58.702 58.200 -0.001 0.000 0.965 298 S CB 0.022 63.223 63.200 0.002 0.000 0.798 298 S HN 0.173 nan 8.310 nan 0.000 0.488 299 K N 1.813 122.216 120.400 0.004 0.000 2.519 299 K HA 0.204 4.528 4.320 0.007 0.000 0.196 299 K C 2.117 178.723 176.600 0.009 0.000 1.041 299 K CA 0.893 57.185 56.287 0.008 0.000 0.954 299 K CB -0.888 31.616 32.500 0.006 0.000 0.774 299 K HN 0.571 nan 8.250 nan 0.000 0.480 300 A N 0.892 123.713 122.820 0.002 0.000 1.898 300 A HA -0.035 4.289 4.320 0.007 0.000 0.216 300 A C 2.448 180.064 177.584 0.054 0.000 1.181 300 A CA 1.808 53.845 52.037 -0.000 0.000 0.620 300 A CB -0.818 18.162 19.000 -0.034 0.000 0.819 300 A HN 0.353 nan 8.150 nan 0.000 0.442 301 G N -0.804 108.036 108.800 0.067 0.000 2.448 301 G HA2 -0.178 3.786 3.960 0.007 0.000 0.218 301 G HA3 -0.178 3.786 3.960 0.007 0.000 0.218 301 G C 1.678 176.652 174.900 0.122 0.000 1.135 301 G CA 0.872 46.061 45.100 0.150 0.000 0.784 301 G HN 0.556 nan 8.290 nan 0.000 0.543 302 R N -0.053 120.482 120.500 0.060 0.000 2.092 302 R HA 0.006 4.350 4.340 0.007 0.000 0.231 302 R C 2.361 178.673 176.300 0.021 0.000 1.119 302 R CA 1.324 57.441 56.100 0.028 0.000 0.970 302 R CB -0.230 30.082 30.300 0.020 0.000 0.864 302 R HN 0.250 nan 8.270 nan 0.000 0.440 303 V N 0.789 120.725 119.914 0.036 0.000 2.273 303 V HA -0.189 3.935 4.120 0.007 0.000 0.242 303 V C 2.039 178.161 176.094 0.047 0.000 1.035 303 V CA 1.693 64.001 62.300 0.014 0.000 1.013 303 V CB -0.793 31.023 31.823 -0.012 0.000 0.652 303 V HN 0.349 nan 8.190 nan 0.000 0.452 304 F N 2.534 122.440 119.950 -0.073 0.000 2.141 304 F HA -0.222 4.309 4.527 0.006 0.000 0.300 304 F C 2.019 177.784 175.800 -0.058 0.000 1.079 304 F CA 1.734 59.692 58.000 -0.069 0.000 1.264 304 F CB -1.038 37.926 39.000 -0.060 0.000 1.011 304 F HN 0.130 nan 8.300 nan 0.000 0.487 305 G N 0.698 109.364 108.800 -0.223 0.000 2.446 305 G HA2 -0.254 3.710 3.960 0.007 0.000 0.217 305 G HA3 -0.254 3.710 3.960 0.007 0.000 0.217 305 G C 1.843 176.575 174.900 -0.279 0.000 1.168 305 G CA 0.682 45.566 45.100 -0.359 0.000 0.771 305 G HN 0.241 nan 8.290 nan 0.000 0.551 306 R N -0.162 120.243 120.500 -0.158 0.000 2.081 306 R HA -0.014 4.330 4.340 0.007 0.000 0.235 306 R C 2.509 178.725 176.300 -0.140 0.000 1.131 306 R CA 1.075 57.103 56.100 -0.121 0.000 0.960 306 R CB -1.238 29.021 30.300 -0.068 0.000 0.856 306 R HN 0.465 nan 8.270 nan 0.000 0.436 307 L N 0.846 121.984 121.223 -0.141 0.000 2.017 307 L HA -0.049 4.295 4.340 0.007 0.000 0.208 307 L C 2.236 179.002 176.870 -0.173 0.000 1.073 307 L CA 2.200 56.970 54.840 -0.117 0.000 0.745 307 L CB -0.926 41.106 42.059 -0.044 0.000 0.894 307 L HN 0.151 nan 8.230 nan 0.000 0.432 308 A N -1.176 121.441 122.820 -0.337 0.000 1.917 308 A HA -0.289 4.035 4.320 0.007 0.000 0.219 308 A C 2.500 179.949 177.584 -0.225 0.000 1.182 308 A CA 2.258 54.074 52.037 -0.367 0.000 0.633 308 A CB -1.321 17.270 19.000 -0.681 0.000 0.819 308 A HN 0.612 nan 8.150 nan 0.000 0.448 309 S N -0.431 115.143 115.700 -0.210 0.000 2.363 309 S HA -0.152 4.321 4.470 0.007 0.000 0.218 309 S C 1.910 176.438 174.600 -0.120 0.000 1.035 309 S CA 1.526 59.637 58.200 -0.149 0.000 1.043 309 S CB -0.540 62.578 63.200 -0.135 0.000 0.986 309 S HN 0.478 nan 8.310 nan 0.000 0.423 310 I N 1.420 121.921 120.570 -0.115 0.000 2.185 310 I HA -0.242 3.932 4.170 0.007 0.000 0.246 310 I C 2.270 178.332 176.117 -0.092 0.000 1.088 310 I CA 1.266 62.504 61.300 -0.104 0.000 1.347 310 I CB -0.398 37.539 38.000 -0.105 0.000 1.041 310 I HN 0.351 nan 8.210 nan 0.000 0.415 311 L N -0.491 120.680 121.223 -0.088 0.000 2.079 311 L HA -0.261 4.083 4.340 0.007 0.000 0.210 311 L C 2.581 179.412 176.870 -0.064 0.000 1.081 311 L CA 1.450 56.249 54.840 -0.067 0.000 0.752 311 L CB -0.331 41.694 42.059 -0.056 0.000 0.896 311 L HN 0.358 nan 8.230 nan 0.000 0.433 312 M N -1.120 118.435 119.600 -0.075 0.000 2.349 312 M HA -0.101 4.383 4.480 0.007 0.000 0.266 312 M C 1.959 178.219 176.300 -0.066 0.000 1.076 312 M CA 1.034 56.294 55.300 -0.067 0.000 1.126 312 M CB 0.224 32.780 32.600 -0.073 0.000 1.392 312 M HN -0.017 nan 8.290 nan 0.000 0.440 313 V N 0.886 120.754 119.914 -0.076 0.000 2.358 313 V HA -0.262 3.862 4.120 0.007 0.000 0.246 313 V C 2.212 178.262 176.094 -0.074 0.000 1.047 313 V CA 1.659 63.912 62.300 -0.078 0.000 1.035 313 V CB -0.766 31.003 31.823 -0.089 0.000 0.658 313 V HN 0.522 nan 8.190 nan 0.000 0.452 314 L N -0.624 120.557 121.223 -0.070 0.000 2.109 314 L HA -0.002 4.342 4.340 0.007 0.000 0.207 314 L C 1.564 178.404 176.870 -0.049 0.000 1.086 314 L CA 0.655 55.458 54.840 -0.061 0.000 0.760 314 L CB -0.449 41.575 42.059 -0.057 0.000 0.910 314 L HN 0.164 nan 8.230 nan 0.000 0.437 315 K N 1.621 121.994 120.400 -0.045 0.000 2.504 315 K HA -0.092 4.232 4.320 0.007 0.000 0.278 315 K C 1.022 177.601 176.600 -0.035 0.000 1.025 315 K CA 1.095 57.361 56.287 -0.036 0.000 1.093 315 K CB 0.217 32.697 32.500 -0.034 0.000 0.873 315 K HN 0.365 nan 8.250 nan 0.000 0.483 316 G N 3.575 112.358 108.800 -0.029 0.000 2.189 316 G HA2 -0.284 3.680 3.960 0.007 0.000 0.267 316 G HA3 -0.284 3.680 3.960 0.007 0.000 0.267 316 G C 0.364 175.245 174.900 -0.032 0.000 0.975 316 G CA 0.408 45.491 45.100 -0.027 0.000 0.644 316 G HN 0.573 nan 8.290 nan 0.000 0.537 317 L N 2.749 123.948 121.223 -0.039 0.000 2.513 317 L HA 0.244 4.588 4.340 0.007 0.000 0.272 317 L C -0.543 176.304 176.870 -0.038 0.000 1.187 317 L CA -1.278 53.533 54.840 -0.048 0.000 0.895 317 L CB 0.204 42.225 42.059 -0.063 0.000 1.147 317 L HN 0.144 nan 8.230 nan 0.000 0.483 318 P HA 0.045 nan 4.420 nan 0.000 0.270 318 P C -0.265 177.020 177.300 -0.025 0.000 1.223 318 P CA -0.406 62.677 63.100 -0.027 0.000 0.785 318 P CB 0.766 32.450 31.700 -0.027 0.000 0.923 319 S N 0.644 116.337 115.700 -0.011 0.000 2.558 319 S HA 0.246 4.720 4.470 0.007 0.000 0.288 319 S C 0.099 174.705 174.600 0.010 0.000 1.318 319 S CA 0.717 58.917 58.200 0.000 0.000 1.056 319 S CB -0.551 62.653 63.200 0.007 0.000 0.853 319 S HN 0.789 nan 8.310 nan 0.000 0.505 320 T N 1.382 115.951 114.554 0.025 0.000 0.542 320 T HA -0.262 4.092 4.350 0.007 0.000 0.774 320 T C -0.685 174.056 174.700 0.068 0.000 0.992 320 T CA 0.039 62.174 62.100 0.060 0.000 4.077 320 T CB -0.961 67.945 68.868 0.065 0.000 2.303 320 T HN 0.659 nan 8.240 nan 0.000 0.398 321 Y N 3.439 123.740 120.300 0.001 0.000 2.805 321 Y HA 0.303 4.857 4.550 0.006 0.000 0.337 321 Y C 0.703 176.599 175.900 -0.006 0.000 1.252 321 Y CA 0.415 58.514 58.100 -0.001 0.000 1.515 321 Y CB 0.308 38.768 38.460 -0.000 0.000 1.305 321 Y HN 0.522 nan 8.280 nan 0.000 0.600 322 N N 4.313 122.386 118.700 -1.045 0.000 2.308 322 N HA 0.095 4.839 4.740 0.007 0.000 0.283 322 N C -0.013 174.910 175.510 -0.979 0.000 1.105 322 N CA -0.771 51.834 53.050 -0.742 0.000 0.840 322 N CB 1.954 40.237 38.487 -0.341 0.000 1.633 322 N HN 0.460 nan 8.380 nan 0.000 0.476 323 K N 0.919 120.998 120.400 -0.535 0.000 2.281 323 K HA -0.108 4.216 4.320 0.007 0.000 0.203 323 K C 0.414 176.891 176.600 -0.205 0.000 1.046 323 K CA 1.538 57.663 56.287 -0.269 0.000 0.938 323 K CB -0.088 32.361 32.500 -0.084 0.000 0.737 323 K HN 0.475 nan 8.250 nan 0.000 0.458 324 D N -0.303 119.964 120.400 -0.222 0.000 2.158 324 D HA -0.172 4.472 4.640 0.007 0.000 0.197 324 D C 1.060 177.276 176.300 -0.141 0.000 0.995 324 D CA 0.896 54.803 54.000 -0.154 0.000 0.846 324 D CB -0.123 40.590 40.800 -0.145 0.000 0.941 324 D HN 0.079 nan 8.370 nan 0.000 0.456 325 L N 0.664 121.780 121.223 -0.178 0.000 2.651 325 L HA -0.100 4.244 4.340 0.007 0.000 0.236 325 L C 2.042 178.888 176.870 -0.040 0.000 1.173 325 L CA 1.090 55.873 54.840 -0.095 0.000 0.843 325 L CB -0.847 41.180 42.059 -0.054 0.000 0.964 325 L HN 0.127 nan 8.230 nan 0.000 0.454 326 Q N -0.524 119.247 119.800 -0.047 0.000 2.245 326 Q HA -0.127 4.217 4.340 0.007 0.000 0.201 326 Q C 1.436 177.385 176.000 -0.085 0.000 0.955 326 Q CA 0.573 56.352 55.803 -0.039 0.000 0.870 326 Q CB 0.272 28.996 28.738 -0.024 0.000 0.945 326 Q HN 0.433 nan 8.270 nan 0.000 0.461 327 E N 1.503 121.647 120.200 -0.094 0.000 2.472 327 E HA -0.158 4.196 4.350 0.007 0.000 0.200 327 E C 1.193 177.710 176.600 -0.139 0.000 1.046 327 E CA 1.099 57.434 56.400 -0.109 0.000 0.871 327 E CB 0.066 29.707 29.700 -0.098 0.000 0.806 327 E HN 0.622 nan 8.360 nan 0.000 0.533 328 D N 0.883 121.193 120.400 -0.149 0.000 2.117 328 D HA -0.169 4.475 4.640 0.007 0.000 0.198 328 D C 1.599 177.741 176.300 -0.265 0.000 0.982 328 D CA 0.942 54.834 54.000 -0.180 0.000 0.828 328 D CB -0.343 40.353 40.800 -0.174 0.000 0.967 328 D HN 0.038 nan 8.370 nan 0.000 0.464 329 K N 0.468 120.660 120.400 -0.347 0.000 2.001 329 K HA -0.201 4.122 4.320 0.007 0.000 0.214 329 K C 2.300 178.361 176.600 -0.897 0.000 1.050 329 K CA 1.899 57.761 56.287 -0.709 0.000 0.934 329 K CB -0.248 31.904 32.500 -0.580 0.000 0.718 329 K HN 0.241 nan 8.250 nan 0.000 0.443 330 E N 0.235 120.146 120.200 -0.483 0.000 2.160 330 E HA -0.209 4.145 4.350 0.007 0.000 0.195 330 E C 1.913 178.398 176.600 -0.191 0.000 0.991 330 E CA 1.130 57.358 56.400 -0.288 0.000 0.810 330 E CB -0.100 29.518 29.700 -0.137 0.000 0.742 330 E HN 0.379 nan 8.360 nan 0.000 0.466 331 A N 0.581 123.289 122.820 -0.186 0.000 1.872 331 A HA -0.119 4.205 4.320 0.007 0.000 0.214 331 A C 2.479 180.063 177.584 -0.001 0.000 1.187 331 A CA 1.062 53.049 52.037 -0.083 0.000 0.614 331 A CB -0.586 18.361 19.000 -0.087 0.000 0.826 331 A HN 0.122 nan 8.150 nan 0.000 0.442 332 V N -0.495 119.393 119.914 -0.044 0.000 2.295 332 V HA -0.284 3.840 4.120 0.007 0.000 0.246 332 V C 2.378 178.697 176.094 0.375 0.000 1.049 332 V CA 2.115 64.525 62.300 0.184 0.000 1.024 332 V CB -1.165 30.722 31.823 0.106 0.000 0.648 332 V HN 0.639 nan 8.190 nan 0.000 0.447 333 F N 0.214 120.259 119.950 0.158 0.000 2.134 333 F HA -0.230 4.301 4.527 0.006 0.000 0.299 333 F C 2.577 178.466 175.800 0.150 0.000 1.097 333 F CA 1.308 59.409 58.000 0.168 0.000 1.264 333 F CB -0.450 38.569 39.000 0.032 0.000 1.001 333 F HN 0.240 nan 8.300 nan 0.000 0.479 334 D N 0.922 121.483 120.400 0.269 0.000 2.103 334 D HA -0.171 4.473 4.640 0.007 0.000 0.190 334 D C 2.218 178.616 176.300 0.164 0.000 0.997 334 D CA 1.444 55.545 54.000 0.168 0.000 0.833 334 D CB -0.435 40.419 40.800 0.089 0.000 0.961 334 D HN 0.026 nan 8.370 nan 0.000 0.447 335 V N 0.120 120.137 119.914 0.173 0.000 2.287 335 V HA -0.241 3.883 4.120 0.007 0.000 0.248 335 V C 2.776 179.001 176.094 0.219 0.000 1.053 335 V CA 1.467 63.851 62.300 0.141 0.000 1.027 335 V CB -0.523 31.343 31.823 0.073 0.000 0.646 335 V HN 0.110 nan 8.190 nan 0.000 0.447 336 V N 0.448 120.582 119.914 0.366 0.000 2.214 336 V HA -0.338 3.786 4.120 0.007 0.000 0.247 336 V C 2.345 178.563 176.094 0.207 0.000 1.051 336 V CA 2.540 65.043 62.300 0.340 0.000 1.003 336 V CB -0.838 31.199 31.823 0.357 0.000 0.635 336 V HN 0.578 nan 8.190 nan 0.000 0.447 337 D N -0.456 120.060 120.400 0.192 0.000 2.133 337 D HA -0.177 4.467 4.640 0.007 0.000 0.195 337 D C 2.207 178.560 176.300 0.088 0.000 0.997 337 D CA 2.014 56.088 54.000 0.122 0.000 0.840 337 D CB -0.571 40.297 40.800 0.114 0.000 0.947 337 D HN 0.429 nan 8.370 nan 0.000 0.452 338 T N 0.883 115.493 114.554 0.092 0.000 2.746 338 T HA -0.048 4.306 4.350 0.007 0.000 0.267 338 T C 2.163 176.890 174.700 0.046 0.000 1.039 338 T CA 0.417 62.552 62.100 0.058 0.000 1.142 338 T CB -0.212 68.686 68.868 0.050 0.000 0.866 338 T HN 0.113 nan 8.240 nan 0.000 0.444 339 L N 0.525 121.788 121.223 0.066 0.000 2.017 339 L HA -0.137 4.207 4.340 0.007 0.000 0.208 339 L C 2.879 179.776 176.870 0.045 0.000 1.073 339 L CA 1.326 56.200 54.840 0.058 0.000 0.745 339 L CB -1.083 41.034 42.059 0.096 0.000 0.894 339 L HN 0.311 nan 8.230 nan 0.000 0.432 340 T N 0.090 114.680 114.554 0.059 0.000 2.570 340 T HA -0.310 4.044 4.350 0.007 0.000 0.266 340 T C 1.900 176.538 174.700 -0.103 0.000 1.071 340 T CA 1.908 64.011 62.100 0.005 0.000 1.172 340 T CB -0.374 68.514 68.868 0.035 0.000 0.864 340 T HN 0.495 nan 8.240 nan 0.000 0.421 341 A N 0.591 123.381 122.820 -0.050 0.000 1.858 341 A HA -0.049 4.275 4.320 0.007 0.000 0.216 341 A C 2.581 180.144 177.584 -0.036 0.000 1.190 341 A CA 1.734 53.740 52.037 -0.052 0.000 0.617 341 A CB -1.294 17.698 19.000 -0.013 0.000 0.827 341 A HN 0.350 nan 8.150 nan 0.000 0.443 342 V N 0.034 119.941 119.914 -0.012 0.000 2.380 342 V HA -0.263 3.861 4.120 0.007 0.000 0.251 342 V C 2.367 178.453 176.094 -0.014 0.000 1.063 342 V CA 2.351 64.649 62.300 -0.003 0.000 1.055 342 V CB -0.422 31.402 31.823 0.001 0.000 0.657 342 V HN 0.573 nan 8.190 nan 0.000 0.455 343 L N -0.774 120.431 121.223 -0.029 0.000 2.044 343 L HA -0.179 4.165 4.340 0.007 0.000 0.205 343 L C 2.750 179.590 176.870 -0.051 0.000 1.075 343 L CA 1.932 56.758 54.840 -0.024 0.000 0.747 343 L CB -0.536 41.533 42.059 0.017 0.000 0.903 343 L HN 0.366 nan 8.230 nan 0.000 0.435 344 Q N -0.674 119.041 119.800 -0.141 0.000 2.124 344 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 344 Q C 2.236 178.240 176.000 0.006 0.000 0.977 344 Q CA 1.424 57.157 55.803 -0.116 0.000 0.850 344 Q CB -0.172 28.438 28.738 -0.214 0.000 0.901 344 Q HN 0.368 nan 8.270 nan 0.000 0.429 345 V N 0.845 120.782 119.914 0.038 0.000 2.626 345 V HA -0.209 3.915 4.120 0.007 0.000 0.252 345 V C 2.184 178.291 176.094 0.021 0.000 1.067 345 V CA 1.527 63.908 62.300 0.135 0.000 1.081 345 V CB -0.838 31.072 31.823 0.146 0.000 0.686 345 V HN 0.353 nan 8.190 nan 0.000 0.468 346 A N 0.173 122.982 122.820 -0.019 0.000 1.898 346 A HA -0.177 4.147 4.320 0.007 0.000 0.216 346 A C 2.416 179.944 177.584 -0.094 0.000 1.181 346 A CA 2.307 54.309 52.037 -0.059 0.000 0.620 346 A CB -0.858 18.116 19.000 -0.043 0.000 0.819 346 A HN 0.485 nan 8.150 nan 0.000 0.442 347 T N -0.148 114.370 114.554 -0.061 0.000 2.708 347 T HA -0.050 4.304 4.350 0.007 0.000 0.266 347 T C 1.954 176.573 174.700 -0.135 0.000 1.037 347 T CA 1.444 63.508 62.100 -0.060 0.000 1.146 347 T CB -0.650 68.216 68.868 -0.003 0.000 0.865 347 T HN 0.559 nan 8.240 nan 0.000 0.435 348 G N 0.662 109.350 108.800 -0.187 0.000 2.443 348 G HA2 -0.097 3.867 3.960 0.007 0.000 0.219 348 G HA3 -0.097 3.867 3.960 0.007 0.000 0.219 348 G C 1.613 175.872 174.900 -1.069 0.000 1.131 348 G CA 0.526 45.362 45.100 -0.440 0.000 0.775 348 G HN 0.443 nan 8.290 nan 0.000 0.547 349 V N 0.808 120.217 119.914 -0.842 0.000 2.488 349 V HA 0.000 4.124 4.120 0.007 0.000 0.246 349 V C 2.662 178.567 176.094 -0.314 0.000 1.046 349 V CA 1.000 62.891 62.300 -0.683 0.000 1.053 349 V CB -0.170 31.451 31.823 -0.337 0.000 0.679 349 V HN 0.379 nan 8.190 nan 0.000 0.458 350 I N -0.081 120.367 120.570 -0.204 0.000 2.406 350 I HA -0.155 4.019 4.170 0.007 0.000 0.249 350 I C 2.621 178.714 176.117 -0.041 0.000 1.122 350 I CA 1.548 62.807 61.300 -0.068 0.000 1.431 350 I CB -0.351 37.623 38.000 -0.044 0.000 1.087 350 I HN 0.316 nan 8.210 nan 0.000 0.424 351 S N 0.270 115.917 115.700 -0.088 0.000 2.406 351 S HA -0.150 4.324 4.470 0.007 0.000 0.228 351 S C 1.999 176.583 174.600 -0.027 0.000 1.020 351 S CA 2.000 60.177 58.200 -0.038 0.000 0.965 351 S CB -0.312 62.867 63.200 -0.035 0.000 0.798 351 S HN 0.602 nan 8.310 nan 0.000 0.488 352 T N -0.199 114.307 114.554 -0.079 0.000 3.001 352 T HA 0.326 4.680 4.350 0.007 0.000 0.251 352 T C 0.464 175.166 174.700 0.004 0.000 1.040 352 T CA -0.171 61.920 62.100 -0.015 0.000 0.985 352 T CB -0.574 68.312 68.868 0.030 0.000 1.011 352 T HN 0.351 nan 8.240 nan 0.000 0.509 353 L N 2.768 123.982 121.223 -0.016 0.000 2.462 353 L HA 0.434 4.778 4.340 0.007 0.000 0.272 353 L C 0.053 176.948 176.870 0.042 0.000 1.166 353 L CA -0.620 54.236 54.840 0.027 0.000 0.880 353 L CB 0.169 42.253 42.059 0.042 0.000 1.142 353 L HN 0.162 nan 8.230 nan 0.000 0.473 354 Q N 5.515 125.333 119.800 0.031 0.000 2.257 354 Q HA 0.500 4.844 4.340 0.007 0.000 0.255 354 Q C -0.195 175.788 176.000 -0.029 0.000 0.920 354 Q CA -0.636 55.169 55.803 0.004 0.000 0.927 354 Q CB 1.900 30.643 28.738 0.007 0.000 1.229 354 Q HN 0.913 nan 8.270 nan 0.000 0.433 355 I N -0.960 119.549 120.570 -0.102 0.000 3.468 355 I HA 0.569 4.743 4.170 0.007 0.000 0.299 355 I C -0.006 176.017 176.117 -0.156 0.000 1.141 355 I CA -0.978 60.202 61.300 -0.201 0.000 0.950 355 I CB 1.429 39.135 38.000 -0.491 0.000 1.522 355 I HN 0.545 nan 8.210 nan 0.000 0.699 356 S N 0.232 115.821 115.700 -0.186 0.000 2.652 356 S HA 0.352 4.826 4.470 0.007 0.000 0.252 356 S C 0.442 174.939 174.600 -0.173 0.000 1.219 356 S CA -0.842 57.286 58.200 -0.119 0.000 1.151 356 S CB 0.600 63.779 63.200 -0.035 0.000 1.080 356 S HN 0.719 nan 8.310 nan 0.000 0.481 357 K N 2.542 122.840 120.400 -0.171 0.000 2.103 357 K HA -0.121 4.203 4.320 0.007 0.000 0.207 357 K C 1.539 178.065 176.600 -0.123 0.000 1.048 357 K CA 1.417 57.599 56.287 -0.174 0.000 0.930 357 K CB 0.031 32.456 32.500 -0.126 0.000 0.716 357 K HN 0.664 nan 8.250 nan 0.000 0.444 358 E N 1.124 121.279 120.200 -0.075 0.000 2.038 358 E HA -0.183 4.171 4.350 0.007 0.000 0.195 358 E C 1.838 178.417 176.600 -0.034 0.000 1.000 358 E CA 1.375 57.751 56.400 -0.041 0.000 0.803 358 E CB -0.239 29.450 29.700 -0.019 0.000 0.750 358 E HN 0.418 nan 8.360 nan 0.000 0.448 359 N N 0.396 119.085 118.700 -0.019 0.000 2.084 359 N HA -0.143 4.601 4.740 0.007 0.000 0.190 359 N C 2.012 177.520 175.510 -0.004 0.000 1.030 359 N CA 1.211 54.289 53.050 0.048 0.000 0.849 359 N CB -0.094 38.474 38.487 0.135 0.000 1.012 359 N HN 0.107 nan 8.380 nan 0.000 0.423 360 M N 0.487 119.960 119.600 -0.212 0.000 2.159 360 M HA -0.165 4.319 4.480 0.007 0.000 0.263 360 M C 2.118 178.214 176.300 -0.339 0.000 1.063 360 M CA 1.422 56.407 55.300 -0.525 0.000 1.110 360 M CB -0.271 31.947 32.600 -0.635 0.000 1.374 360 M HN 0.230 nan 8.290 nan 0.000 0.411 361 E N 0.637 120.712 120.200 -0.210 0.000 2.170 361 E HA -0.128 4.226 4.350 0.007 0.000 0.191 361 E C 1.996 178.538 176.600 -0.097 0.000 0.981 361 E CA 0.613 56.911 56.400 -0.171 0.000 0.830 361 E CB 0.200 29.861 29.700 -0.066 0.000 0.775 361 E HN 0.303 nan 8.360 nan 0.000 0.470 362 K N 0.024 120.401 120.400 -0.039 0.000 2.283 362 K HA -0.049 4.275 4.320 0.007 0.000 0.202 362 K C 1.592 178.197 176.600 0.009 0.000 1.048 362 K CA 0.880 57.175 56.287 0.013 0.000 0.948 362 K CB 0.010 32.524 32.500 0.023 0.000 0.742 362 K HN 0.110 nan 8.250 nan 0.000 0.458 363 A N 0.693 123.506 122.820 -0.011 0.000 2.235 363 A HA 0.100 4.424 4.320 0.007 0.000 0.208 363 A C 0.658 178.198 177.584 -0.074 0.000 1.172 363 A CA 0.115 52.168 52.037 0.027 0.000 0.786 363 A CB -0.044 19.076 19.000 0.201 0.000 0.804 363 A HN 0.188 nan 8.150 nan 0.000 0.479 364 L N 2.271 123.379 121.223 -0.191 0.000 2.282 364 L HA 0.219 4.563 4.340 0.007 0.000 0.287 364 L C 0.567 177.441 176.870 0.007 0.000 1.075 364 L CA -0.434 54.183 54.840 -0.372 0.000 0.839 364 L CB 0.798 42.102 42.059 -1.259 0.000 1.219 364 L HN 0.345 nan 8.230 nan 0.000 0.434 365 T N -0.378 114.217 114.554 0.069 0.000 2.907 365 T HA 0.355 4.709 4.350 0.007 0.000 0.284 365 T C -1.836 173.009 174.700 0.243 0.000 1.004 365 T CA -1.999 60.199 62.100 0.164 0.000 1.063 365 T CB 1.817 70.736 68.868 0.085 0.000 0.992 365 T HN 0.185 nan 8.240 nan 0.000 0.483 366 P HA -0.078 nan 4.420 nan 0.000 0.217 366 P C 1.188 178.602 177.300 0.190 0.000 1.148 366 P CA 0.869 64.104 63.100 0.224 0.000 0.828 366 P CB 0.059 31.851 31.700 0.154 0.000 0.783 367 E N -1.019 119.264 120.200 0.138 0.000 2.171 367 E HA -0.187 4.167 4.350 0.007 0.000 0.197 367 E C 1.800 178.468 176.600 0.114 0.000 0.997 367 E CA 1.382 57.849 56.400 0.112 0.000 0.810 367 E CB -0.946 28.802 29.700 0.080 0.000 0.738 367 E HN 0.331 nan 8.360 nan 0.000 0.467 368 M N -0.547 119.125 119.600 0.120 0.000 2.460 368 M HA -0.065 4.419 4.480 0.007 0.000 0.263 368 M C 1.065 177.442 176.300 0.129 0.000 1.071 368 M CA 0.618 55.982 55.300 0.106 0.000 1.096 368 M CB 0.153 32.800 32.600 0.080 0.000 1.408 368 M HN 0.055 nan 8.290 nan 0.000 0.463 369 L N -0.292 121.024 121.223 0.155 0.000 2.509 369 L HA 0.024 4.368 4.340 0.007 0.000 0.222 369 L C 2.540 179.444 176.870 0.056 0.000 1.123 369 L CA 1.115 56.017 54.840 0.104 0.000 0.856 369 L CB -1.386 40.729 42.059 0.093 0.000 0.985 369 L HN 0.401 nan 8.230 nan 0.000 0.456 370 S N -0.921 114.840 115.700 0.101 0.000 2.402 370 S HA -0.213 4.261 4.470 0.007 0.000 0.233 370 S C 1.888 176.544 174.600 0.094 0.000 1.030 370 S CA 1.863 60.126 58.200 0.106 0.000 1.003 370 S CB -0.692 62.582 63.200 0.123 0.000 0.813 370 S HN 0.442 nan 8.310 nan 0.000 0.477 371 T N 2.456 117.061 114.554 0.085 0.000 2.701 371 T HA -0.086 4.268 4.350 0.007 0.000 0.263 371 T C 1.424 176.164 174.700 0.066 0.000 1.040 371 T CA 1.449 63.596 62.100 0.079 0.000 1.147 371 T CB -0.707 68.212 68.868 0.086 0.000 0.865 371 T HN 0.451 nan 8.240 nan 0.000 0.426 372 D N 1.239 121.664 120.400 0.042 0.000 2.182 372 D HA -0.066 4.578 4.640 0.007 0.000 0.201 372 D C 2.045 178.359 176.300 0.024 0.000 0.986 372 D CA 0.506 54.511 54.000 0.009 0.000 0.847 372 D CB -0.470 40.311 40.800 -0.032 0.000 0.942 372 D HN 0.195 nan 8.370 nan 0.000 0.467 373 L N 0.963 122.196 121.223 0.017 0.000 2.079 373 L HA -0.155 4.189 4.340 0.007 0.000 0.210 373 L C 2.161 179.155 176.870 0.206 0.000 1.081 373 L CA 1.774 56.669 54.840 0.091 0.000 0.752 373 L CB -0.440 41.683 42.059 0.107 0.000 0.896 373 L HN -0.014 nan 8.230 nan 0.000 0.433 374 A N -0.919 121.999 122.820 0.163 0.000 1.968 374 A HA -0.085 4.239 4.320 0.007 0.000 0.217 374 A C 2.202 179.859 177.584 0.122 0.000 1.169 374 A CA 1.503 53.640 52.037 0.167 0.000 0.638 374 A CB -0.751 18.349 19.000 0.167 0.000 0.812 374 A HN 0.496 nan 8.150 nan 0.000 0.446 375 L N -2.043 119.230 121.223 0.083 0.000 2.201 375 L HA -0.160 4.184 4.340 0.007 0.000 0.212 375 L C 2.449 179.320 176.870 0.000 0.000 1.105 375 L CA 1.318 56.167 54.840 0.014 0.000 0.775 375 L CB -0.541 41.505 42.059 -0.021 0.000 0.913 375 L HN 0.613 nan 8.230 nan 0.000 0.440 376 Y N 0.711 120.974 120.300 -0.061 0.000 2.089 376 Y HA -0.279 4.275 4.550 0.007 0.000 0.282 376 Y C 2.401 178.209 175.900 -0.154 0.000 1.139 376 Y CA 1.664 59.713 58.100 -0.086 0.000 1.123 376 Y CB -0.156 38.285 38.460 -0.032 0.000 0.980 376 Y HN -0.050 nan 8.280 nan 0.000 0.493 377 L N -0.228 120.991 121.223 -0.006 0.000 2.012 377 L HA -0.234 4.110 4.340 0.007 0.000 0.210 377 L C 2.580 179.363 176.870 -0.144 0.000 1.073 377 L CA 1.738 56.483 54.840 -0.159 0.000 0.748 377 L CB -0.986 40.971 42.059 -0.170 0.000 0.891 377 L HN 0.413 nan 8.230 nan 0.000 0.431 378 V N -2.479 117.388 119.914 -0.078 0.000 2.343 378 V HA -0.254 3.870 4.120 0.007 0.000 0.247 378 V C 2.455 178.477 176.094 -0.120 0.000 1.051 378 V CA 1.441 63.700 62.300 -0.069 0.000 1.036 378 V CB -0.850 30.948 31.823 -0.042 0.000 0.654 378 V HN 0.367 nan 8.190 nan 0.000 0.451 379 R N 0.340 120.742 120.500 -0.164 0.000 2.127 379 R HA -0.126 4.218 4.340 0.007 0.000 0.238 379 R C 2.348 178.524 176.300 -0.206 0.000 1.134 379 R CA 1.718 57.707 56.100 -0.185 0.000 0.975 379 R CB -0.317 29.849 30.300 -0.222 0.000 0.865 379 R HN 0.408 nan 8.270 nan 0.000 0.447 380 K N -1.076 119.164 120.400 -0.267 0.000 2.486 380 K HA 0.001 4.325 4.320 0.007 0.000 0.194 380 K C 0.923 177.437 176.600 -0.144 0.000 1.033 380 K CA 1.011 57.155 56.287 -0.240 0.000 1.004 380 K CB 0.558 32.866 32.500 -0.320 0.000 0.798 380 K HN 0.345 nan 8.250 nan 0.000 0.495 381 G N -0.216 108.514 108.800 -0.117 0.000 2.699 381 G HA2 -0.244 3.720 3.960 0.007 0.000 0.198 381 G HA3 -0.244 3.720 3.960 0.007 0.000 0.198 381 G C 0.063 174.932 174.900 -0.051 0.000 1.033 381 G CA -0.055 45.001 45.100 -0.075 0.000 0.728 381 G HN 0.254 nan 8.290 nan 0.000 0.484 382 M N 3.398 122.965 119.600 -0.055 0.000 2.260 382 M HA 0.409 4.893 4.480 0.007 0.000 0.348 382 M C -1.831 174.477 176.300 0.014 0.000 1.342 382 M CA -0.820 54.466 55.300 -0.023 0.000 1.040 382 M CB 0.552 33.129 32.600 -0.039 0.000 1.810 382 M HN 0.109 nan 8.290 nan 0.000 0.453 383 P HA -0.080 nan 4.420 nan 0.000 0.272 383 P C 0.029 177.439 177.300 0.184 0.000 1.243 383 P CA 0.220 63.373 63.100 0.089 0.000 0.803 383 P CB 0.317 32.064 31.700 0.078 0.000 0.974 384 F N 0.410 120.370 119.950 0.015 0.000 2.031 384 F HA -0.274 4.257 4.527 0.007 0.000 0.295 384 F C 2.345 178.196 175.800 0.084 0.000 1.133 384 F CA 1.094 59.114 58.000 0.034 0.000 1.188 384 F CB -0.067 38.954 39.000 0.035 0.000 0.974 384 F HN 0.108 nan 8.300 nan 0.000 0.473 385 R N 0.685 121.248 120.500 0.105 0.000 2.119 385 R HA -0.247 4.097 4.340 0.007 0.000 0.246 385 R C 2.041 178.352 176.300 0.018 0.000 1.146 385 R CA 2.010 58.090 56.100 -0.034 0.000 0.962 385 R CB -0.869 29.427 30.300 -0.007 0.000 0.863 385 R HN 0.483 nan 8.270 nan 0.000 0.442 386 Q N -1.483 118.354 119.800 0.061 0.000 2.369 386 Q HA 0.042 4.386 4.340 0.007 0.000 0.206 386 Q C 1.646 177.692 176.000 0.077 0.000 0.963 386 Q CA 1.211 57.047 55.803 0.055 0.000 0.894 386 Q CB 0.177 28.942 28.738 0.045 0.000 0.965 386 Q HN 0.415 nan 8.270 nan 0.000 0.475 387 A N -0.953 121.938 122.820 0.118 0.000 2.063 387 A HA -0.054 4.270 4.320 0.007 0.000 0.211 387 A C 1.509 179.208 177.584 0.192 0.000 1.177 387 A CA 0.440 52.559 52.037 0.137 0.000 0.759 387 A CB -0.276 18.819 19.000 0.158 0.000 0.857 387 A HN 0.387 nan 8.150 nan 0.000 0.468 388 H N 0.413 119.489 119.070 0.009 0.000 2.284 388 H HA -0.112 4.448 4.556 0.007 0.000 0.304 388 H C 2.476 177.794 175.328 -0.017 0.000 1.069 388 H CA 1.763 57.773 56.048 -0.064 0.000 1.327 388 H CB 0.255 29.811 29.762 -0.343 0.000 1.387 388 H HN 0.549 nan 8.280 nan 0.000 0.498 389 T N -0.971 113.604 114.554 0.034 0.000 2.803 389 T HA -0.113 4.241 4.350 0.007 0.000 0.269 389 T C 2.073 176.811 174.700 0.064 0.000 1.052 389 T CA 0.883 62.972 62.100 -0.018 0.000 1.136 389 T CB -0.523 68.324 68.868 -0.035 0.000 0.864 389 T HN 0.417 nan 8.240 nan 0.000 0.467 390 A N 0.918 123.810 122.820 0.121 0.000 2.067 390 A HA 0.069 4.393 4.320 0.007 0.000 0.219 390 A C 2.571 180.295 177.584 0.233 0.000 1.158 390 A CA 1.635 53.785 52.037 0.189 0.000 0.661 390 A CB -0.820 18.317 19.000 0.229 0.000 0.801 390 A HN 0.512 nan 8.150 nan 0.000 0.452 391 S N -1.160 114.672 115.700 0.219 0.000 2.458 391 S HA 0.142 4.615 4.470 0.007 0.000 0.223 391 S C 1.936 176.629 174.600 0.155 0.000 1.019 391 S CA 1.024 59.351 58.200 0.212 0.000 0.937 391 S CB -0.368 62.971 63.200 0.231 0.000 0.788 391 S HN 0.639 nan 8.310 nan 0.000 0.511 392 G N 2.109 110.985 108.800 0.127 0.000 2.421 392 G HA2 -0.165 3.799 3.960 0.007 0.000 0.216 392 G HA3 -0.165 3.799 3.960 0.007 0.000 0.216 392 G C 1.547 176.511 174.900 0.105 0.000 1.171 392 G CA 0.563 45.717 45.100 0.089 0.000 0.775 392 G HN 0.434 nan 8.290 nan 0.000 0.543 393 K N 0.933 121.379 120.400 0.076 0.000 2.148 393 K HA 0.059 4.383 4.320 0.007 0.000 0.204 393 K C 2.856 179.493 176.600 0.061 0.000 1.050 393 K CA 1.009 57.315 56.287 0.032 0.000 0.942 393 K CB -0.399 32.094 32.500 -0.012 0.000 0.724 393 K HN 0.281 nan 8.250 nan 0.000 0.446 394 A N 1.820 124.682 122.820 0.070 0.000 1.877 394 A HA -0.135 4.188 4.320 0.007 0.000 0.216 394 A C 2.463 180.088 177.584 0.068 0.000 1.186 394 A CA 2.040 54.101 52.037 0.040 0.000 0.620 394 A CB -0.811 18.212 19.000 0.039 0.000 0.822 394 A HN 0.168 nan 8.150 nan 0.000 0.443 395 V N -2.802 117.171 119.914 0.099 0.000 2.809 395 V HA -0.176 3.948 4.120 0.007 0.000 0.256 395 V C 2.297 178.449 176.094 0.097 0.000 1.080 395 V CA 2.092 64.445 62.300 0.089 0.000 1.102 395 V CB -1.304 30.572 31.823 0.089 0.000 0.705 395 V HN 0.719 nan 8.190 nan 0.000 0.475 396 H N 1.182 120.259 119.070 0.013 0.000 2.253 396 H HA -0.142 4.417 4.556 0.006 0.000 0.296 396 H C 2.023 177.348 175.328 -0.005 0.000 1.067 396 H CA 2.660 58.710 56.048 0.004 0.000 1.245 396 H CB -0.315 29.449 29.762 0.003 0.000 1.364 396 H HN 0.437 nan 8.280 nan 0.000 0.494 397 L N 1.134 122.591 121.223 0.389 0.000 2.465 397 L HA 0.081 4.425 4.340 0.007 0.000 0.224 397 L C 2.458 179.374 176.870 0.077 0.000 1.145 397 L CA 1.351 56.331 54.840 0.234 0.000 0.834 397 L CB -0.860 41.266 42.059 0.111 0.000 0.944 397 L HN 0.428 nan 8.230 nan 0.000 0.451 398 A N -1.560 121.292 122.820 0.052 0.000 2.119 398 A HA -0.068 4.256 4.320 0.007 0.000 0.216 398 A C 2.158 179.741 177.584 -0.003 0.000 1.152 398 A CA 0.918 52.959 52.037 0.007 0.000 0.708 398 A CB -0.228 18.776 19.000 0.007 0.000 0.805 398 A HN 0.510 nan 8.150 nan 0.000 0.460 399 E N -0.572 119.624 120.200 -0.006 0.000 2.086 399 E HA -0.077 4.277 4.350 0.007 0.000 0.190 399 E C 1.996 178.576 176.600 -0.034 0.000 0.975 399 E CA 1.292 57.673 56.400 -0.032 0.000 0.813 399 E CB -0.121 29.538 29.700 -0.069 0.000 0.768 399 E HN 0.625 nan 8.360 nan 0.000 0.457 400 T N 1.989 116.526 114.554 -0.028 0.000 2.607 400 T HA -0.209 4.145 4.350 0.007 0.000 0.267 400 T C 1.699 176.391 174.700 -0.012 0.000 1.049 400 T CA 1.423 63.514 62.100 -0.016 0.000 1.162 400 T CB -0.328 68.551 68.868 0.018 0.000 0.863 400 T HN 0.098 nan 8.240 nan 0.000 0.424 401 K N 1.011 121.406 120.400 -0.008 0.000 2.281 401 K HA 0.066 4.390 4.320 0.007 0.000 0.203 401 K C 1.574 178.161 176.600 -0.022 0.000 1.046 401 K CA 0.621 56.898 56.287 -0.017 0.000 0.938 401 K CB -0.499 31.986 32.500 -0.024 0.000 0.737 401 K HN 0.537 nan 8.250 nan 0.000 0.458 402 G N 1.846 110.633 108.800 -0.022 0.000 2.273 402 G HA2 -0.257 3.707 3.960 0.007 0.000 0.280 402 G HA3 -0.257 3.707 3.960 0.007 0.000 0.280 402 G C -0.165 174.719 174.900 -0.026 0.000 1.047 402 G CA 0.185 45.271 45.100 -0.023 0.000 0.869 402 G HN 0.265 nan 8.290 nan 0.000 0.502 403 I N 0.408 120.958 120.570 -0.033 0.000 2.608 403 I HA 0.386 4.560 4.170 0.007 0.000 0.295 403 I C 0.954 177.041 176.117 -0.051 0.000 1.049 403 I CA -0.750 60.523 61.300 -0.045 0.000 1.063 403 I CB 1.991 39.955 38.000 -0.061 0.000 1.248 403 I HN 0.223 nan 8.210 nan 0.000 0.424 404 T N 2.635 117.158 114.554 -0.052 0.000 2.867 404 T HA 0.041 4.395 4.350 0.007 0.000 0.290 404 T C 1.380 176.025 174.700 -0.092 0.000 1.025 404 T CA -0.079 61.992 62.100 -0.048 0.000 1.146 404 T CB 0.144 68.984 68.868 -0.047 0.000 1.024 404 T HN 0.462 nan 8.240 nan 0.000 0.519 405 I N 2.285 122.830 120.570 -0.041 0.000 2.290 405 I HA -0.343 3.831 4.170 0.007 0.000 0.253 405 I C 2.684 178.615 176.117 -0.310 0.000 1.112 405 I CA 1.877 63.149 61.300 -0.045 0.000 1.377 405 I CB -0.703 37.373 38.000 0.126 0.000 1.060 405 I HN 0.823 nan 8.210 nan 0.000 0.428 406 N N 0.873 119.298 118.700 -0.458 0.000 2.244 406 N HA -0.173 4.571 4.740 0.007 0.000 0.183 406 N C 0.615 175.613 175.510 -0.853 0.000 1.016 406 N CA 1.101 53.433 53.050 -1.197 0.000 0.866 406 N CB -0.604 37.552 38.487 -0.553 0.000 0.980 406 N HN 0.360 nan 8.380 nan 0.000 0.430 407 N N 0.974 119.412 118.700 -0.436 0.000 3.188 407 N HA 0.274 5.018 4.740 0.007 0.000 0.279 407 N C -0.352 175.014 175.510 -0.239 0.000 1.213 407 N CA -0.009 52.865 53.050 -0.293 0.000 1.138 407 N CB 0.595 38.973 38.487 -0.183 0.000 1.417 407 N HN 0.303 nan 8.380 nan 0.000 0.526 408 L N -0.623 120.432 121.223 -0.280 0.000 2.670 408 L HA 0.525 4.869 4.340 0.007 0.000 0.251 408 L C 0.425 177.196 176.870 -0.165 0.000 1.548 408 L CA -0.627 54.094 54.840 -0.198 0.000 1.643 408 L CB 0.715 42.651 42.059 -0.205 0.000 2.174 408 L HN -0.006 nan 8.230 nan 0.000 0.585 409 T N 0.742 115.211 114.554 -0.142 0.000 2.829 409 T HA 0.229 4.583 4.350 0.007 0.000 0.280 409 T C 0.429 175.059 174.700 -0.117 0.000 0.999 409 T CA -0.455 61.578 62.100 -0.110 0.000 0.983 409 T CB 1.988 70.808 68.868 -0.081 0.000 0.968 409 T HN 0.324 nan 8.240 nan 0.000 0.446 410 L N 2.316 123.487 121.223 -0.087 0.000 2.265 410 L HA 0.031 4.375 4.340 0.007 0.000 0.215 410 L C 2.068 178.906 176.870 -0.053 0.000 1.117 410 L CA 1.811 56.610 54.840 -0.068 0.000 0.782 410 L CB -0.600 41.441 42.059 -0.030 0.000 0.914 410 L HN 0.826 nan 8.230 nan 0.000 0.441 411 E N -1.158 119.013 120.200 -0.048 0.000 2.086 411 E HA -0.185 4.169 4.350 0.007 0.000 0.190 411 E C 1.608 178.180 176.600 -0.048 0.000 0.975 411 E CA 0.733 57.116 56.400 -0.029 0.000 0.813 411 E CB -0.021 29.665 29.700 -0.023 0.000 0.768 411 E HN 0.508 nan 8.360 nan 0.000 0.457 412 D N 0.815 121.170 120.400 -0.075 0.000 2.158 412 D HA -0.183 4.461 4.640 0.007 0.000 0.197 412 D C 1.973 178.195 176.300 -0.131 0.000 0.995 412 D CA 0.703 54.650 54.000 -0.090 0.000 0.846 412 D CB 0.123 40.862 40.800 -0.101 0.000 0.941 412 D HN 0.217 nan 8.370 nan 0.000 0.456 413 L N 0.775 121.870 121.223 -0.212 0.000 2.005 413 L HA -0.114 4.230 4.340 0.007 0.000 0.207 413 L C 2.296 179.127 176.870 -0.065 0.000 1.072 413 L CA 1.314 55.903 54.840 -0.417 0.000 0.744 413 L CB -0.995 40.640 42.059 -0.707 0.000 0.895 413 L HN 0.013 nan 8.230 nan 0.000 0.433 414 K N -0.167 120.260 120.400 0.045 0.000 2.515 414 K HA -0.109 4.215 4.320 0.007 0.000 0.196 414 K C 2.119 178.773 176.600 0.090 0.000 1.038 414 K CA 0.985 57.356 56.287 0.140 0.000 0.967 414 K CB 0.235 32.798 32.500 0.105 0.000 0.780 414 K HN 0.354 nan 8.250 nan 0.000 0.483 415 S N -0.143 115.581 115.700 0.040 0.000 2.414 415 S HA -0.056 4.418 4.470 0.007 0.000 0.227 415 S C 1.784 176.405 174.600 0.036 0.000 1.022 415 S CA 0.533 58.746 58.200 0.023 0.000 0.958 415 S CB -0.158 63.037 63.200 -0.008 0.000 0.797 415 S HN 0.279 nan 8.310 nan 0.000 0.493 416 I N 0.480 121.088 120.570 0.062 0.000 2.385 416 I HA 0.168 4.342 4.170 0.007 0.000 0.244 416 I C 1.099 177.291 176.117 0.124 0.000 1.089 416 I CA 0.509 61.857 61.300 0.079 0.000 1.410 416 I CB 0.024 38.079 38.000 0.092 0.000 1.117 416 I HN 0.277 nan 8.210 nan 0.000 0.429 417 S N -0.512 115.320 115.700 0.221 0.000 2.614 417 S HA 0.370 4.844 4.470 0.007 0.000 0.288 417 S C -2.106 172.617 174.600 0.204 0.000 1.137 417 S CA -1.470 56.842 58.200 0.186 0.000 0.992 417 S CB 1.566 64.862 63.200 0.160 0.000 1.026 417 S HN -0.221 nan 8.310 nan 0.000 0.486 418 P HA -0.093 nan 4.420 nan 0.000 0.213 418 P C 1.506 178.876 177.300 0.116 0.000 1.170 418 P CA 1.137 64.300 63.100 0.105 0.000 0.902 418 P CB -0.013 31.724 31.700 0.061 0.000 0.789 419 L N -3.157 118.097 121.223 0.052 0.000 2.386 419 L HA -0.204 4.140 4.340 0.007 0.000 0.220 419 L C 0.840 177.777 176.870 0.111 0.000 1.115 419 L CA 0.601 55.453 54.840 0.021 0.000 0.780 419 L CB -0.966 41.049 42.059 -0.073 0.000 0.902 419 L HN -0.040 nan 8.230 nan 0.000 0.442 420 F N -0.438 119.617 119.950 0.175 0.000 2.543 420 F HA 0.052 4.583 4.527 0.007 0.000 0.375 420 F C 1.033 176.909 175.800 0.125 0.000 1.075 420 F CA 0.254 58.347 58.000 0.155 0.000 1.225 420 F CB 0.568 39.578 39.000 0.017 0.000 1.099 420 F HN -0.125 nan 8.300 nan 0.000 0.561 421 S N 0.613 116.547 115.700 0.389 0.000 3.137 421 S HA 0.274 4.748 4.470 0.007 0.000 0.292 421 S C 0.809 175.518 174.600 0.182 0.000 1.041 421 S CA -0.620 57.731 58.200 0.252 0.000 0.956 421 S CB 1.290 64.639 63.200 0.248 0.000 1.360 421 S HN 0.400 nan 8.310 nan 0.000 0.690 422 S N 1.315 117.107 115.700 0.152 0.000 2.558 422 S HA 0.031 4.505 4.470 0.007 0.000 0.217 422 S C 0.579 175.260 174.600 0.135 0.000 0.975 422 S CA 0.485 58.749 58.200 0.107 0.000 0.912 422 S CB -0.491 62.756 63.200 0.078 0.000 0.776 422 S HN 0.559 nan 8.310 nan 0.000 0.526 423 D N 1.773 122.313 120.400 0.234 0.000 2.178 423 D HA -0.082 4.562 4.640 0.007 0.000 0.202 423 D C 1.778 178.239 176.300 0.269 0.000 0.974 423 D CA 0.591 54.776 54.000 0.307 0.000 0.841 423 D CB -0.530 40.553 40.800 0.472 0.000 0.953 423 D HN 0.226 nan 8.370 nan 0.000 0.478 424 V N 1.444 121.375 119.914 0.027 0.000 2.511 424 V HA -0.323 3.801 4.120 0.007 0.000 0.257 424 V C 2.480 178.620 176.094 0.078 0.000 1.088 424 V CA 1.918 64.081 62.300 -0.228 0.000 1.098 424 V CB -1.275 30.385 31.823 -0.273 0.000 0.674 424 V HN 0.340 nan 8.190 nan 0.000 0.470 425 S N 0.386 116.173 115.700 0.145 0.000 2.383 425 S HA -0.339 4.135 4.470 0.007 0.000 0.229 425 S C 1.893 176.606 174.600 0.188 0.000 1.030 425 S CA 1.828 60.153 58.200 0.208 0.000 1.002 425 S CB -0.536 62.726 63.200 0.104 0.000 0.829 425 S HN 0.735 nan 8.310 nan 0.000 0.467 426 Q N 0.719 120.578 119.800 0.100 0.000 2.119 426 Q HA 0.018 4.362 4.340 0.007 0.000 0.201 426 Q C 2.329 178.312 176.000 -0.028 0.000 0.972 426 Q CA 1.377 57.209 55.803 0.048 0.000 0.847 426 Q CB -0.569 28.201 28.738 0.053 0.000 0.903 426 Q HN 0.513 nan 8.270 nan 0.000 0.433 427 V N 0.592 120.433 119.914 -0.121 0.000 2.636 427 V HA -0.226 3.898 4.120 0.007 0.000 0.258 427 V C 0.910 176.699 176.094 -0.508 0.000 1.092 427 V CA 1.426 63.527 62.300 -0.332 0.000 1.110 427 V CB -0.606 30.906 31.823 -0.519 0.000 0.685 427 V HN 0.253 nan 8.190 nan 0.000 0.481 428 F N 1.074 120.995 119.950 -0.048 0.000 2.759 428 F HA 0.428 4.959 4.527 0.007 0.000 0.322 428 F C 0.440 176.126 175.800 -0.189 0.000 1.199 428 F CA -0.268 57.668 58.000 -0.106 0.000 1.272 428 F CB -0.360 38.576 39.000 -0.108 0.000 1.467 428 F HN 0.126 nan 8.300 nan 0.000 0.561 429 N N -0.551 118.079 118.700 -0.116 0.000 2.308 429 N HA 0.334 5.078 4.740 0.007 0.000 0.283 429 N C 0.127 175.562 175.510 -0.125 0.000 1.105 429 N CA -0.649 52.287 53.050 -0.190 0.000 0.840 429 N CB 1.040 39.485 38.487 -0.071 0.000 1.633 429 N HN 0.047 nan 8.380 nan 0.000 0.476 430 F N 0.944 120.919 119.950 0.041 0.000 2.128 430 F HA -0.080 4.451 4.527 0.007 0.000 0.295 430 F C 2.100 177.924 175.800 0.039 0.000 1.100 430 F CA 0.501 58.523 58.000 0.038 0.000 1.260 430 F CB 0.022 39.039 39.000 0.030 0.000 1.009 430 F HN 0.293 nan 8.300 nan 0.000 0.476 431 V N 0.933 120.972 119.914 0.208 0.000 2.255 431 V HA -0.343 3.781 4.120 0.007 0.000 0.247 431 V C 1.933 178.081 176.094 0.091 0.000 1.051 431 V CA 2.169 64.548 62.300 0.131 0.000 1.018 431 V CB -0.675 31.201 31.823 0.089 0.000 0.641 431 V HN 0.360 nan 8.190 nan 0.000 0.445 432 N N -0.289 118.444 118.700 0.055 0.000 2.272 432 N HA -0.139 4.604 4.740 0.007 0.000 0.185 432 N C 2.006 177.522 175.510 0.011 0.000 1.014 432 N CA 1.631 54.693 53.050 0.019 0.000 0.870 432 N CB -0.437 38.049 38.487 -0.001 0.000 0.975 432 N HN 0.468 nan 8.380 nan 0.000 0.433 433 S N -0.043 115.695 115.700 0.064 0.000 2.395 433 S HA 0.030 4.504 4.470 0.007 0.000 0.225 433 S C 1.843 176.529 174.600 0.144 0.000 1.027 433 S CA 0.407 58.658 58.200 0.086 0.000 0.965 433 S CB 0.029 63.338 63.200 0.183 0.000 0.812 433 S HN 0.061 nan 8.310 nan 0.000 0.482 434 V N 1.772 121.800 119.914 0.189 0.000 2.788 434 V HA 0.103 4.227 4.120 0.007 0.000 0.251 434 V C 2.095 178.315 176.094 0.210 0.000 1.068 434 V CA 0.996 63.457 62.300 0.268 0.000 1.090 434 V CB -0.388 31.549 31.823 0.189 0.000 0.710 434 V HN 0.366 nan 8.190 nan 0.000 0.467 435 E N 0.236 120.486 120.200 0.082 0.000 2.511 435 E HA -0.097 4.257 4.350 0.007 0.000 0.196 435 E C 2.060 178.625 176.600 -0.058 0.000 1.066 435 E CA 0.329 56.748 56.400 0.033 0.000 0.871 435 E CB 0.022 29.734 29.700 0.021 0.000 0.863 435 E HN 0.703 nan 8.360 nan 0.000 0.520 436 Q N -0.470 119.200 119.800 -0.217 0.000 2.123 436 Q HA -0.093 4.251 4.340 0.007 0.000 0.199 436 Q C 0.249 176.009 176.000 -0.401 0.000 0.966 436 Q CA 0.815 56.383 55.803 -0.392 0.000 0.845 436 Q CB -0.175 28.180 28.738 -0.638 0.000 0.907 436 Q HN 0.367 nan 8.270 nan 0.000 0.439 437 Y N 1.367 121.667 120.300 -0.000 0.000 2.724 437 Y HA 0.052 4.606 4.550 0.006 0.000 0.354 437 Y C 1.423 177.322 175.900 -0.002 0.000 1.270 437 Y CA 0.185 58.282 58.100 -0.004 0.000 1.902 437 Y CB -0.763 37.695 38.460 -0.002 0.000 1.981 437 Y HN 0.108 nan 8.280 nan 0.000 0.428 438 T N -2.320 112.265 114.554 0.051 0.000 3.023 438 T HA 0.157 4.511 4.350 0.007 0.000 0.266 438 T C 1.339 176.068 174.700 0.047 0.000 1.093 438 T CA 0.229 62.355 62.100 0.043 0.000 1.129 438 T CB -0.158 68.714 68.868 0.007 0.000 0.899 438 T HN 0.497 nan 8.240 nan 0.000 0.491 439 A N 2.605 125.454 122.820 0.049 0.000 2.552 439 A HA 0.348 4.672 4.320 0.007 0.000 0.241 439 A C 0.858 178.470 177.584 0.047 0.000 1.103 439 A CA -0.082 51.979 52.037 0.041 0.000 0.789 439 A CB -0.262 18.763 19.000 0.042 0.000 1.050 439 A HN 0.397 nan 8.150 nan 0.000 0.515 440 M N 1.007 120.629 119.600 0.036 0.000 2.227 440 M HA 0.317 4.801 4.480 0.007 0.000 0.349 440 M C 1.408 177.725 176.300 0.028 0.000 1.443 440 M CA 1.610 56.934 55.300 0.041 0.000 1.110 440 M CB -0.460 32.166 32.600 0.042 0.000 1.773 440 M HN 1.505 nan 8.290 nan 0.000 0.463 441 G N 2.934 111.751 108.800 0.029 0.000 2.284 441 G HA2 -0.160 3.804 3.960 0.007 0.000 0.216 441 G HA3 -0.160 3.804 3.960 0.007 0.000 0.216 441 G C 0.501 175.401 174.900 -0.001 0.000 1.009 441 G CA -0.196 44.905 45.100 0.001 0.000 0.625 441 G HN 1.012 nan 8.290 nan 0.000 0.501 442 G N -0.467 108.355 108.800 0.036 0.000 2.699 442 G HA2 0.408 4.372 3.960 0.007 0.000 0.246 442 G HA3 0.408 4.372 3.960 0.007 0.000 0.246 442 G C 1.038 175.966 174.900 0.048 0.000 1.219 442 G CA 1.129 46.265 45.100 0.060 0.000 0.866 442 G HN 0.817 nan 8.290 nan 0.000 0.572 443 T N -0.196 114.376 114.554 0.029 0.000 3.160 443 T HA 0.300 4.654 4.350 0.007 0.000 0.257 443 T C 1.398 176.166 174.700 0.114 0.000 1.147 443 T CA 0.678 62.803 62.100 0.042 0.000 1.064 443 T CB -0.832 68.025 68.868 -0.019 0.000 0.949 443 T HN 0.860 nan 8.240 nan 0.000 0.526 444 A N 1.222 124.136 122.820 0.157 0.000 2.540 444 A HA 0.220 4.544 4.320 0.007 0.000 0.239 444 A C 1.516 179.147 177.584 0.078 0.000 1.061 444 A CA 0.026 52.136 52.037 0.122 0.000 0.758 444 A CB 0.022 19.084 19.000 0.103 0.000 0.991 444 A HN 0.575 nan 8.150 nan 0.000 0.502 445 K N 1.722 122.162 120.400 0.067 0.000 2.173 445 K HA -0.224 4.100 4.320 0.007 0.000 0.207 445 K C 2.229 178.852 176.600 0.038 0.000 1.046 445 K CA 2.121 58.440 56.287 0.052 0.000 0.929 445 K CB -0.108 32.421 32.500 0.049 0.000 0.720 445 K HN 0.926 nan 8.250 nan 0.000 0.453 446 S N -0.636 115.085 115.700 0.034 0.000 2.368 446 S HA -0.137 4.337 4.470 0.007 0.000 0.224 446 S C 2.130 176.745 174.600 0.024 0.000 1.029 446 S CA 1.667 59.880 58.200 0.023 0.000 0.988 446 S CB -0.341 62.870 63.200 0.018 0.000 0.838 446 S HN 0.309 nan 8.310 nan 0.000 0.462 447 S N 0.753 116.476 115.700 0.037 0.000 2.356 447 S HA -0.060 4.414 4.470 0.007 0.000 0.223 447 S C 1.886 176.508 174.600 0.037 0.000 1.032 447 S CA 1.359 59.584 58.200 0.042 0.000 1.005 447 S CB -0.787 62.446 63.200 0.054 0.000 0.867 447 S HN 0.465 nan 8.310 nan 0.000 0.449 448 V N 2.142 122.076 119.914 0.034 0.000 2.282 448 V HA -0.201 3.923 4.120 0.007 0.000 0.249 448 V C 2.917 179.023 176.094 0.020 0.000 1.057 448 V CA 2.296 64.611 62.300 0.025 0.000 1.032 448 V CB -1.808 30.034 31.823 0.032 0.000 0.645 448 V HN 0.852 nan 8.190 nan 0.000 0.447 449 T N -2.692 111.872 114.554 0.017 0.000 2.821 449 T HA -0.218 4.136 4.350 0.007 0.000 0.267 449 T C 1.798 176.490 174.700 -0.013 0.000 1.046 449 T CA 2.020 64.123 62.100 0.004 0.000 1.139 449 T CB -0.807 68.061 68.868 0.001 0.000 0.871 449 T HN 0.460 nan 8.240 nan 0.000 0.454 450 T N 2.239 116.785 114.554 -0.013 0.000 2.684 450 T HA -0.140 4.214 4.350 0.007 0.000 0.267 450 T C 2.176 176.871 174.700 -0.008 0.000 1.036 450 T CA 1.751 63.818 62.100 -0.055 0.000 1.148 450 T CB -0.427 68.433 68.868 -0.013 0.000 0.863 450 T HN 0.560 nan 8.240 nan 0.000 0.436 451 Q N 0.344 120.196 119.800 0.085 0.000 2.050 451 Q HA -0.003 4.341 4.340 0.007 0.000 0.202 451 Q C 2.358 178.402 176.000 0.074 0.000 0.980 451 Q CA 1.324 57.203 55.803 0.128 0.000 0.840 451 Q CB -0.421 28.347 28.738 0.051 0.000 0.898 451 Q HN 0.509 nan 8.270 nan 0.000 0.424 452 I N 0.526 121.111 120.570 0.025 0.000 2.530 452 I HA -0.263 3.911 4.170 0.007 0.000 0.257 452 I C 1.889 178.008 176.117 0.003 0.000 1.179 452 I CA 1.099 62.404 61.300 0.010 0.000 1.440 452 I CB -0.129 37.874 38.000 0.004 0.000 1.087 452 I HN 0.249 nan 8.210 nan 0.000 0.440 453 E N -0.546 119.641 120.200 -0.021 0.000 2.102 453 E HA -0.123 4.231 4.350 0.007 0.000 0.190 453 E C 2.159 178.735 176.600 -0.039 0.000 0.971 453 E CA 0.328 56.694 56.400 -0.057 0.000 0.821 453 E CB 0.118 29.747 29.700 -0.119 0.000 0.777 453 E HN 0.433 nan 8.360 nan 0.000 0.460 454 H N 0.381 119.441 119.070 -0.017 0.000 2.267 454 H HA -0.141 4.419 4.556 0.006 0.000 0.297 454 H C 2.084 177.399 175.328 -0.021 0.000 1.080 454 H CA 1.121 57.157 56.048 -0.020 0.000 1.278 454 H CB -0.153 29.595 29.762 -0.025 0.000 1.365 454 H HN 0.125 nan 8.280 nan 0.000 0.489 455 L N 0.725 122.018 121.223 0.118 0.000 2.046 455 L HA -0.154 4.190 4.340 0.007 0.000 0.208 455 L C 2.624 179.510 176.870 0.027 0.000 1.077 455 L CA 1.281 56.147 54.840 0.044 0.000 0.747 455 L CB -0.989 41.079 42.059 0.015 0.000 0.896 455 L HN 0.222 nan 8.230 nan 0.000 0.432 456 R N -0.577 119.935 120.500 0.021 0.000 2.127 456 R HA -0.174 4.170 4.340 0.007 0.000 0.238 456 R C 2.142 178.449 176.300 0.010 0.000 1.134 456 R CA 1.005 57.111 56.100 0.010 0.000 0.975 456 R CB 0.028 30.330 30.300 0.002 0.000 0.865 456 R HN 0.404 nan 8.270 nan 0.000 0.447 457 E N 0.667 120.878 120.200 0.018 0.000 2.028 457 E HA -0.130 4.224 4.350 0.007 0.000 0.190 457 E C 2.151 178.763 176.600 0.021 0.000 0.984 457 E CA 0.967 57.378 56.400 0.019 0.000 0.800 457 E CB -0.212 29.505 29.700 0.029 0.000 0.758 457 E HN 0.311 nan 8.360 nan 0.000 0.448 458 L N 0.372 121.612 121.223 0.029 0.000 2.089 458 L HA -0.183 4.160 4.340 0.007 0.000 0.213 458 L C 2.569 179.443 176.870 0.008 0.000 1.079 458 L CA 1.127 55.978 54.840 0.018 0.000 0.758 458 L CB -0.625 41.442 42.059 0.013 0.000 0.891 458 L HN 0.126 nan 8.230 nan 0.000 0.433 459 M N -0.182 119.422 119.600 0.007 0.000 2.700 459 M HA -0.109 4.375 4.480 0.007 0.000 0.249 459 M C 2.130 178.430 176.300 0.000 0.000 1.082 459 M CA 0.977 56.279 55.300 0.002 0.000 1.077 459 M CB -0.211 32.390 32.600 0.001 0.000 1.477 459 M HN 0.261 nan 8.290 nan 0.000 0.529 460 K N 1.418 121.819 120.400 0.002 0.000 2.190 460 K HA -0.007 4.317 4.320 0.007 0.000 0.202 460 K C 1.417 178.016 176.600 -0.001 0.000 1.045 460 K CA 1.028 57.315 56.287 -0.000 0.000 0.976 460 K CB 0.039 32.539 32.500 0.001 0.000 0.849 460 K HN 0.139 nan 8.250 nan 0.000 0.468 461 K N 1.156 121.557 120.400 0.002 0.000 2.103 461 K HA -0.109 4.215 4.320 0.007 0.000 0.207 461 K C 1.568 178.167 176.600 -0.002 0.000 1.048 461 K CA 1.504 57.792 56.287 0.001 0.000 0.930 461 K CB -0.069 32.433 32.500 0.004 0.000 0.716 461 K HN 0.305 nan 8.250 nan 0.000 0.444 462 Q N 0.907 120.705 119.800 -0.002 0.000 2.292 462 Q HA 0.125 4.469 4.340 0.007 0.000 0.247 462 Q C -0.648 175.347 176.000 -0.009 0.000 0.911 462 Q CA 0.325 56.126 55.803 -0.005 0.000 0.948 462 Q CB 0.090 28.826 28.738 -0.003 0.000 1.093 462 Q HN 0.149 nan 8.270 nan 0.000 0.428 463 K N 0.000 120.394 120.400 -0.010 0.000 2.780 463 K HA 0.000 4.324 4.320 0.007 0.000 0.191 463 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 463 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543