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 3k3f_1_A DATA FIRST_RESID -1 DATA SEQUENCE GRAFGEQLLK NPLIEFCDSV CRGCGQVMFQ NNTVTGLLFF AGIFYNSTTL DATA SEQUENCE GVCAVLGTAA STLTAQLLGV DKPLVRAGLF GFNGTLAGIA LPFFFNYEPA DATA SEQUENCE MLGYVALNGA FTTIIMASLL NFLGKWGVPA LTAPFVLATW LLMFGVYKLS DATA SEQUENCE LFHPGALIAP ALPSVXXXXD MGTVTGRTFM EGLFKGVGEV MFQDNIVTGV DATA SEQUENCE IFVVAILVNS RISALFAVIG SLVGLCTALI MHSPETPVRL GLYGFNSVLC DATA SEQUENCE GIAMGGIFFY LNIRTFLYAL GCMVLGAIAT GAFSVLLSPI GMPALTWPFI DATA SEQUENCE VVTWLFLFAG SMFRNIAQVP TEKAGTPEDN LRSLAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.815 174.900 -0.141 0.000 0.946 -1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 0 R N 0.719 121.092 120.500 -0.212 0.000 2.500 0 R HA 0.690 5.029 4.340 -0.003 0.000 0.277 0 R C 0.619 176.771 176.300 -0.248 0.000 1.026 0 R CA -0.172 55.818 56.100 -0.182 0.000 1.058 0 R CB 1.366 31.576 30.300 -0.151 0.000 1.078 0 R HN 0.323 nan 8.270 nan 0.000 0.509 1 A N 2.378 125.127 122.820 -0.118 0.000 2.580 1 A HA -0.059 4.259 4.320 -0.003 0.000 0.244 1 A C 0.834 178.381 177.584 -0.062 0.000 1.045 1 A CA 0.195 52.207 52.037 -0.041 0.000 0.761 1 A CB -0.332 18.673 19.000 0.009 0.000 0.962 1 A HN 0.703 nan 8.150 nan 0.000 0.512 2 F N 2.609 122.562 119.950 0.004 0.000 2.250 2 F HA -0.094 4.431 4.527 -0.003 0.000 0.301 2 F C 2.402 178.206 175.800 0.006 0.000 1.077 2 F CA 1.953 59.957 58.000 0.005 0.000 1.348 2 F CB -0.287 38.716 39.000 0.005 0.000 1.040 2 F HN 0.675 nan 8.300 nan 0.000 0.509 3 G N -0.558 108.339 108.800 0.163 0.000 2.470 3 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.220 3 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.220 3 G C 1.478 176.412 174.900 0.057 0.000 1.121 3 G CA 0.442 45.599 45.100 0.095 0.000 0.766 3 G HN 0.353 nan 8.290 nan 0.000 0.553 4 E N 0.157 120.377 120.200 0.033 0.000 2.209 4 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 4 E C 2.401 179.011 176.600 0.017 0.000 0.993 4 E CA 1.122 57.528 56.400 0.010 0.000 0.819 4 E CB -0.118 29.570 29.700 -0.020 0.000 0.745 4 E HN 0.777 nan 8.360 nan 0.000 0.477 5 Q N 1.178 120.997 119.800 0.033 0.000 2.234 5 Q HA -0.176 4.162 4.340 -0.003 0.000 0.206 5 Q C 1.930 177.954 176.000 0.041 0.000 0.980 5 Q CA 1.169 56.998 55.803 0.043 0.000 0.869 5 Q CB -0.212 28.571 28.738 0.074 0.000 0.912 5 Q HN 0.323 nan 8.270 nan 0.000 0.436 6 L N 0.021 121.268 121.223 0.040 0.000 2.275 6 L HA -0.085 4.253 4.340 -0.003 0.000 0.215 6 L C 1.951 178.836 176.870 0.025 0.000 1.119 6 L CA 0.574 55.433 54.840 0.033 0.000 0.790 6 L CB -0.207 41.871 42.059 0.031 0.000 0.919 6 L HN 0.341 nan 8.230 nan 0.000 0.443 7 L N -0.742 120.495 121.223 0.023 0.000 2.554 7 L HA 0.006 4.344 4.340 -0.003 0.000 0.226 7 L C 0.870 177.752 176.870 0.021 0.000 1.137 7 L CA 0.197 55.048 54.840 0.019 0.000 0.863 7 L CB -0.318 41.750 42.059 0.015 0.000 0.985 7 L HN 0.110 nan 8.230 nan 0.000 0.451 8 K N 2.410 122.825 120.400 0.024 0.000 2.355 8 K HA 0.130 4.448 4.320 -0.003 0.000 0.270 8 K C -0.164 176.453 176.600 0.030 0.000 1.003 8 K CA 0.017 56.321 56.287 0.028 0.000 0.957 8 K CB 0.345 32.864 32.500 0.031 0.000 0.939 8 K HN 0.182 nan 8.250 nan 0.000 0.482 9 N N 1.589 120.310 118.700 0.035 0.000 2.494 9 N HA 0.188 4.927 4.740 -0.003 0.000 0.270 9 N C -2.783 172.755 175.510 0.048 0.000 1.285 9 N CA -1.696 51.375 53.050 0.034 0.000 0.812 9 N CB 1.823 40.326 38.487 0.027 0.000 1.557 9 N HN 0.014 nan 8.380 nan 0.000 0.487 10 P HA -0.130 nan 4.420 nan 0.000 0.216 10 P C 1.752 179.111 177.300 0.098 0.000 1.153 10 P CA 0.634 63.772 63.100 0.064 0.000 0.858 10 P CB 0.280 32.000 31.700 0.034 0.000 0.789 11 L N -0.979 120.282 121.223 0.062 0.000 2.012 11 L HA -0.162 4.177 4.340 -0.003 0.000 0.210 11 L C 2.160 179.117 176.870 0.145 0.000 1.073 11 L CA 1.809 56.696 54.840 0.079 0.000 0.748 11 L CB -1.487 40.588 42.059 0.027 0.000 0.891 11 L HN -0.107 nan 8.230 nan 0.000 0.431 12 I N -0.644 119.986 120.570 0.099 0.000 2.439 12 I HA -0.185 3.983 4.170 -0.003 0.000 0.251 12 I C 2.414 178.589 176.117 0.097 0.000 1.139 12 I CA 1.159 62.512 61.300 0.089 0.000 1.438 12 I CB -0.349 37.683 38.000 0.054 0.000 1.085 12 I HN 0.349 nan 8.210 nan 0.000 0.427 13 E N -0.472 119.790 120.200 0.102 0.000 2.077 13 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 13 E C 2.181 178.854 176.600 0.122 0.000 0.989 13 E CA 1.483 57.940 56.400 0.094 0.000 0.800 13 E CB -0.331 29.422 29.700 0.088 0.000 0.746 13 E HN 0.509 nan 8.360 nan 0.000 0.452 14 F N 0.891 120.860 119.950 0.032 0.000 2.126 14 F HA -0.272 4.254 4.527 -0.003 0.000 0.299 14 F C 2.555 178.386 175.800 0.053 0.000 1.096 14 F CA 1.584 59.608 58.000 0.041 0.000 1.255 14 F CB -0.333 38.687 39.000 0.034 0.000 0.997 14 F HN 0.082 nan 8.300 nan 0.000 0.479 15 C N 0.374 119.788 119.300 0.190 0.000 2.446 15 C HA -0.122 4.337 4.460 -0.003 0.000 0.279 15 C C 2.702 177.711 174.990 0.032 0.000 1.366 15 C CA 1.347 60.428 59.018 0.104 0.000 1.763 15 C CB -1.569 26.255 27.740 0.141 0.000 1.929 15 C HN 0.647 nan 8.230 nan 0.000 0.509 16 D N -0.086 120.331 120.400 0.027 0.000 2.123 16 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 16 D C 2.158 178.448 176.300 -0.016 0.000 0.976 16 D CA 1.280 55.288 54.000 0.014 0.000 0.831 16 D CB 0.045 40.855 40.800 0.017 0.000 0.974 16 D HN 0.460 nan 8.370 nan 0.000 0.469 17 S N -0.121 115.544 115.700 -0.059 0.000 2.370 17 S HA -0.125 4.344 4.470 -0.003 0.000 0.226 17 S C 2.217 176.753 174.600 -0.107 0.000 1.033 17 S CA 0.633 58.779 58.200 -0.090 0.000 1.011 17 S CB -0.199 62.914 63.200 -0.145 0.000 0.852 17 S HN 0.158 nan 8.310 nan 0.000 0.457 18 V N 1.010 120.813 119.914 -0.184 0.000 2.255 18 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 18 V C 2.515 178.695 176.094 0.142 0.000 1.051 18 V CA 1.694 63.957 62.300 -0.063 0.000 1.018 18 V CB -0.839 30.928 31.823 -0.094 0.000 0.641 18 V HN 0.591 nan 8.190 nan 0.000 0.445 19 C N -0.428 118.970 119.300 0.164 0.000 2.413 19 C HA -0.158 4.300 4.460 -0.003 0.000 0.276 19 C C 2.882 177.877 174.990 0.009 0.000 1.236 19 C CA 1.035 60.153 59.018 0.167 0.000 1.735 19 C CB -1.224 26.603 27.740 0.145 0.000 2.031 19 C HN 0.503 nan 8.230 nan 0.000 0.474 20 R N 0.469 120.966 120.500 -0.006 0.000 2.091 20 R HA -0.089 4.249 4.340 -0.003 0.000 0.238 20 R C 2.464 178.755 176.300 -0.014 0.000 1.136 20 R CA 1.661 57.743 56.100 -0.031 0.000 0.959 20 R CB -0.798 29.493 30.300 -0.015 0.000 0.856 20 R HN 0.656 nan 8.270 nan 0.000 0.437 21 G N 0.586 109.401 108.800 0.025 0.000 2.491 21 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.218 21 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.218 21 G C 1.603 176.526 174.900 0.038 0.000 1.180 21 G CA 1.106 46.251 45.100 0.074 0.000 0.774 21 G HN 0.473 nan 8.290 nan 0.000 0.562 22 C N 0.995 120.265 119.300 -0.050 0.000 2.413 22 C HA 0.071 4.529 4.460 -0.003 0.000 0.276 22 C C 3.263 178.199 174.990 -0.089 0.000 1.248 22 C CA 1.525 60.410 59.018 -0.222 0.000 1.742 22 C CB -1.271 25.974 27.740 -0.824 0.000 2.017 22 C HN 0.476 nan 8.230 nan 0.000 0.481 23 G N -0.870 107.856 108.800 -0.124 0.000 2.469 23 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.220 23 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.220 23 G C 1.602 176.450 174.900 -0.086 0.000 1.136 23 G CA 0.750 45.761 45.100 -0.149 0.000 0.759 23 G HN 0.687 nan 8.290 nan 0.000 0.562 24 Q N 0.151 119.861 119.800 -0.150 0.000 2.500 24 Q HA 0.029 4.367 4.340 -0.003 0.000 0.213 24 Q C 2.719 178.317 176.000 -0.670 0.000 0.974 24 Q CA 0.271 55.848 55.803 -0.376 0.000 0.918 24 Q CB -0.068 28.462 28.738 -0.347 0.000 0.980 24 Q HN 0.454 nan 8.270 nan 0.000 0.505 25 V N 0.428 120.144 119.914 -0.330 0.000 2.469 25 V HA -0.187 3.931 4.120 -0.003 0.000 0.251 25 V C 1.777 177.518 176.094 -0.588 0.000 1.064 25 V CA 1.472 63.547 62.300 -0.376 0.000 1.066 25 V CB -0.246 31.358 31.823 -0.365 0.000 0.667 25 V HN 0.382 nan 8.190 nan 0.000 0.461 26 M N -1.435 117.912 119.600 -0.423 0.000 2.685 26 M HA 0.314 4.792 4.480 -0.003 0.000 0.355 26 M C -0.113 176.132 176.300 -0.091 0.000 1.197 26 M CA -0.161 54.968 55.300 -0.285 0.000 0.947 26 M CB 0.748 33.308 32.600 -0.066 0.000 1.346 26 M HN 0.293 nan 8.290 nan 0.000 0.516 27 F N -0.412 119.407 119.950 -0.218 0.000 2.988 27 F HA -0.249 4.276 4.527 -0.003 0.000 0.287 27 F C 0.146 175.833 175.800 -0.188 0.000 0.781 27 F CA 0.370 58.233 58.000 -0.229 0.000 1.221 27 F CB -1.937 36.947 39.000 -0.195 0.000 1.392 27 F HN 0.294 nan 8.300 nan 0.000 0.425 28 Q N 1.068 120.831 119.800 -0.061 0.000 2.430 28 Q HA 0.272 4.610 4.340 -0.003 0.000 0.245 28 Q C 0.031 175.961 176.000 -0.118 0.000 1.021 28 Q CA -0.308 55.441 55.803 -0.089 0.000 0.867 28 Q CB 1.156 29.814 28.738 -0.133 0.000 1.210 28 Q HN 0.211 nan 8.270 nan 0.000 0.487 29 N N 3.867 122.513 118.700 -0.091 0.000 2.739 29 N HA 0.018 4.756 4.740 -0.003 0.000 0.266 29 N C -1.188 174.272 175.510 -0.084 0.000 1.168 29 N CA 0.200 53.204 53.050 -0.077 0.000 1.055 29 N CB 0.001 38.459 38.487 -0.049 0.000 1.393 29 N HN 0.398 nan 8.380 nan 0.000 0.514 30 N N 1.195 119.829 118.700 -0.111 0.000 2.493 30 N HA 0.120 4.858 4.740 -0.003 0.000 0.279 30 N C 0.155 175.588 175.510 -0.129 0.000 1.082 30 N CA -0.220 52.760 53.050 -0.117 0.000 0.963 30 N CB 1.343 39.744 38.487 -0.143 0.000 1.627 30 N HN 0.108 nan 8.380 nan 0.000 0.499 31 T N 1.405 115.907 114.554 -0.086 0.000 2.737 31 T HA -0.052 4.296 4.350 -0.003 0.000 0.265 31 T C 1.845 176.502 174.700 -0.072 0.000 1.038 31 T CA 1.243 63.307 62.100 -0.059 0.000 1.144 31 T CB 0.165 69.016 68.868 -0.029 0.000 0.866 31 T HN 0.346 nan 8.240 nan 0.000 0.434 32 V N 1.661 121.523 119.914 -0.086 0.000 2.407 32 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 32 V C 2.771 178.762 176.094 -0.171 0.000 1.055 32 V CA 1.931 64.176 62.300 -0.091 0.000 1.049 32 V CB -1.130 30.648 31.823 -0.075 0.000 0.662 32 V HN 0.536 nan 8.190 nan 0.000 0.455 33 T N 0.330 114.723 114.554 -0.269 0.000 2.708 33 T HA -0.132 4.217 4.350 -0.003 0.000 0.266 33 T C 1.928 176.196 174.700 -0.720 0.000 1.037 33 T CA 1.635 63.419 62.100 -0.527 0.000 1.146 33 T CB -0.690 67.840 68.868 -0.564 0.000 0.865 33 T HN 0.619 nan 8.240 nan 0.000 0.435 34 G N 1.411 109.939 108.800 -0.455 0.000 2.421 34 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.216 34 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.216 34 G C 1.532 176.316 174.900 -0.192 0.000 1.171 34 G CA 0.823 45.707 45.100 -0.360 0.000 0.775 34 G HN 0.398 nan 8.290 nan 0.000 0.543 35 L N 0.423 121.640 121.223 -0.011 0.000 2.013 35 L HA -0.006 4.333 4.340 -0.003 0.000 0.212 35 L C 2.714 179.678 176.870 0.156 0.000 1.073 35 L CA 1.516 56.455 54.840 0.164 0.000 0.753 35 L CB -0.369 41.749 42.059 0.098 0.000 0.890 35 L HN 0.225 nan 8.230 nan 0.000 0.432 36 L N -2.130 119.107 121.223 0.023 0.000 2.217 36 L HA -0.157 4.182 4.340 -0.003 0.000 0.211 36 L C 2.297 179.324 176.870 0.262 0.000 1.107 36 L CA 0.342 55.236 54.840 0.090 0.000 0.783 36 L CB -0.509 41.553 42.059 0.006 0.000 0.919 36 L HN 0.199 nan 8.230 nan 0.000 0.442 37 F N -0.066 119.878 119.950 -0.009 0.000 2.075 37 F HA -0.182 4.343 4.527 -0.003 0.000 0.297 37 F C 2.352 178.243 175.800 0.151 0.000 1.113 37 F CA 0.976 58.920 58.000 -0.093 0.000 1.218 37 F CB -1.187 37.497 39.000 -0.527 0.000 0.984 37 F HN -0.048 nan 8.300 nan 0.000 0.472 38 F N 0.448 120.619 119.950 0.369 0.000 2.091 38 F HA -0.231 4.295 4.527 -0.003 0.000 0.299 38 F C 2.581 178.669 175.800 0.481 0.000 1.103 38 F CA 1.129 59.364 58.000 0.391 0.000 1.228 38 F CB -1.557 37.643 39.000 0.334 0.000 0.984 38 F HN -0.037 nan 8.300 nan 0.000 0.477 39 A N 0.170 123.309 122.820 0.532 0.000 1.908 39 A HA -0.089 4.230 4.320 -0.003 0.000 0.218 39 A C 2.626 180.453 177.584 0.405 0.000 1.181 39 A CA 1.897 54.173 52.037 0.398 0.000 0.627 39 A CB -1.595 17.549 19.000 0.239 0.000 0.818 39 A HN 0.417 nan 8.150 nan 0.000 0.445 40 G N 0.051 109.094 108.800 0.406 0.000 2.421 40 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.216 40 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.216 40 G C 1.527 176.586 174.900 0.264 0.000 1.171 40 G CA 1.172 46.446 45.100 0.290 0.000 0.775 40 G HN 0.487 nan 8.290 nan 0.000 0.543 41 I N -0.384 120.404 120.570 0.365 0.000 2.179 41 I HA -0.121 4.047 4.170 -0.003 0.000 0.242 41 I C 2.444 178.637 176.117 0.127 0.000 1.088 41 I CA 0.932 62.357 61.300 0.208 0.000 1.357 41 I CB -0.308 37.811 38.000 0.198 0.000 1.051 41 I HN 0.052 nan 8.210 nan 0.000 0.409 42 F N -0.263 119.817 119.950 0.217 0.000 2.269 42 F HA -0.264 4.261 4.527 -0.003 0.000 0.301 42 F C 2.429 178.306 175.800 0.129 0.000 1.082 42 F CA 1.535 59.626 58.000 0.152 0.000 1.360 42 F CB -0.646 38.442 39.000 0.146 0.000 1.041 42 F HN 0.077 nan 8.300 nan 0.000 0.512 43 Y N 0.552 120.977 120.300 0.207 0.000 2.293 43 Y HA -0.246 4.302 4.550 -0.003 0.000 0.291 43 Y C 2.247 178.175 175.900 0.047 0.000 1.137 43 Y CA 1.844 60.008 58.100 0.107 0.000 1.202 43 Y CB -0.446 38.054 38.460 0.067 0.000 0.990 43 Y HN 0.049 nan 8.280 nan 0.000 0.537 44 N N -0.327 118.394 118.700 0.035 0.000 2.305 44 N HA -0.029 4.709 4.740 -0.003 0.000 0.179 44 N C -0.651 174.812 175.510 -0.078 0.000 1.019 44 N CA 0.994 54.008 53.050 -0.060 0.000 0.869 44 N CB 0.309 38.802 38.487 0.010 0.000 1.000 44 N HN 0.129 nan 8.380 nan 0.000 0.431 45 S N -1.642 114.025 115.700 -0.054 0.000 2.616 45 S HA 0.231 4.699 4.470 -0.003 0.000 0.276 45 S C 0.246 174.772 174.600 -0.123 0.000 1.159 45 S CA -0.584 57.576 58.200 -0.068 0.000 1.000 45 S CB 0.271 63.440 63.200 -0.052 0.000 1.117 45 S HN 0.167 nan 8.310 nan 0.000 0.464 46 T N 3.662 118.188 114.554 -0.047 0.000 2.737 46 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 46 T C 1.808 176.431 174.700 -0.128 0.000 1.040 46 T CA 2.470 64.564 62.100 -0.009 0.000 1.142 46 T CB -0.413 68.535 68.868 0.133 0.000 0.861 46 T HN 0.752 nan 8.240 nan 0.000 0.456 47 T N 2.205 116.709 114.554 -0.082 0.000 2.777 47 T HA 0.081 4.429 4.350 -0.003 0.000 0.266 47 T C 1.976 176.621 174.700 -0.092 0.000 1.040 47 T CA 0.794 62.857 62.100 -0.061 0.000 1.141 47 T CB -0.367 68.476 68.868 -0.041 0.000 0.868 47 T HN 0.270 nan 8.240 nan 0.000 0.444 48 L N 0.611 121.764 121.223 -0.117 0.000 2.093 48 L HA 0.007 4.346 4.340 -0.003 0.000 0.208 48 L C 2.984 179.720 176.870 -0.223 0.000 1.085 48 L CA 1.287 56.062 54.840 -0.109 0.000 0.755 48 L CB -0.974 41.053 42.059 -0.053 0.000 0.904 48 L HN 0.359 nan 8.230 nan 0.000 0.435 49 G N -0.383 108.082 108.800 -0.557 0.000 2.402 49 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.216 49 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.216 49 G C 1.614 176.156 174.900 -0.598 0.000 1.162 49 G CA 0.737 45.191 45.100 -1.078 0.000 0.777 49 G HN 0.158 nan 8.290 nan 0.000 0.539 50 V N 0.266 119.980 119.914 -0.333 0.000 2.332 50 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 50 V C 2.987 179.098 176.094 0.027 0.000 1.055 50 V CA 1.813 64.139 62.300 0.044 0.000 1.038 50 V CB -0.571 31.311 31.823 0.097 0.000 0.651 50 V HN 0.487 nan 8.190 nan 0.000 0.450 51 C N -0.290 119.008 119.300 -0.004 0.000 2.450 51 C HA 0.049 4.507 4.460 -0.003 0.000 0.279 51 C C 3.032 178.053 174.990 0.051 0.000 1.335 51 C CA 0.433 59.473 59.018 0.037 0.000 1.749 51 C CB -1.177 26.587 27.740 0.041 0.000 1.963 51 C HN 0.639 nan 8.230 nan 0.000 0.501 52 A N 0.373 123.225 122.820 0.053 0.000 1.883 52 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 52 A C 2.260 179.988 177.584 0.239 0.000 1.186 52 A CA 2.376 54.508 52.037 0.158 0.000 0.624 52 A CB -0.826 18.328 19.000 0.257 0.000 0.822 52 A HN 0.352 nan 8.150 nan 0.000 0.444 53 V N -0.261 119.736 119.914 0.139 0.000 2.295 53 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 53 V C 2.522 178.671 176.094 0.092 0.000 1.049 53 V CA 2.028 64.333 62.300 0.008 0.000 1.024 53 V CB -0.876 30.864 31.823 -0.139 0.000 0.648 53 V HN 0.614 nan 8.190 nan 0.000 0.447 54 L N 1.356 122.635 121.223 0.092 0.000 2.046 54 L HA -0.024 4.315 4.340 -0.003 0.000 0.208 54 L C 2.329 179.265 176.870 0.111 0.000 1.077 54 L CA 2.499 57.401 54.840 0.104 0.000 0.747 54 L CB -1.313 40.803 42.059 0.094 0.000 0.896 54 L HN 0.261 nan 8.230 nan 0.000 0.432 55 G N -1.703 107.156 108.800 0.098 0.000 2.446 55 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 55 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 55 G C 1.412 176.368 174.900 0.094 0.000 1.168 55 G CA 1.241 46.391 45.100 0.084 0.000 0.771 55 G HN 0.456 nan 8.290 nan 0.000 0.551 56 T N 1.785 116.414 114.554 0.125 0.000 2.708 56 T HA 0.017 4.365 4.350 -0.003 0.000 0.266 56 T C 2.818 177.583 174.700 0.108 0.000 1.037 56 T CA 1.549 63.724 62.100 0.125 0.000 1.146 56 T CB -0.440 68.563 68.868 0.225 0.000 0.865 56 T HN 0.378 nan 8.240 nan 0.000 0.435 57 A N 1.640 124.554 122.820 0.156 0.000 1.883 57 A HA 0.092 4.410 4.320 -0.003 0.000 0.217 57 A C 2.671 180.432 177.584 0.296 0.000 1.186 57 A CA 1.980 54.188 52.037 0.284 0.000 0.624 57 A CB -1.194 18.017 19.000 0.352 0.000 0.822 57 A HN 0.525 nan 8.150 nan 0.000 0.444 58 A N 0.147 123.081 122.820 0.190 0.000 1.898 58 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 58 A C 2.553 180.225 177.584 0.146 0.000 1.181 58 A CA 2.421 54.551 52.037 0.154 0.000 0.620 58 A CB -0.987 18.080 19.000 0.111 0.000 0.819 58 A HN 1.013 nan 8.150 nan 0.000 0.442 59 S N -0.830 114.945 115.700 0.125 0.000 2.368 59 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 59 S C 1.897 176.590 174.600 0.154 0.000 1.029 59 S CA 1.941 60.216 58.200 0.125 0.000 0.988 59 S CB -1.246 62.000 63.200 0.078 0.000 0.838 59 S HN 0.470 nan 8.310 nan 0.000 0.462 60 T N 2.926 117.558 114.554 0.130 0.000 2.708 60 T HA -0.009 4.339 4.350 -0.003 0.000 0.266 60 T C 1.716 176.525 174.700 0.182 0.000 1.037 60 T CA 1.485 63.642 62.100 0.095 0.000 1.146 60 T CB -0.663 68.127 68.868 -0.131 0.000 0.865 60 T HN 0.306 nan 8.240 nan 0.000 0.435 61 L N 1.069 122.484 121.223 0.320 0.000 2.046 61 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 61 L C 2.512 179.475 176.870 0.154 0.000 1.077 61 L CA 1.847 56.878 54.840 0.317 0.000 0.747 61 L CB -1.239 40.984 42.059 0.274 0.000 0.896 61 L HN 0.191 nan 8.230 nan 0.000 0.432 62 T N 0.023 114.655 114.554 0.129 0.000 2.684 62 T HA -0.223 4.125 4.350 -0.003 0.000 0.267 62 T C 1.932 176.661 174.700 0.048 0.000 1.036 62 T CA 1.521 63.675 62.100 0.089 0.000 1.148 62 T CB -0.679 68.252 68.868 0.104 0.000 0.863 62 T HN 0.550 nan 8.240 nan 0.000 0.436 63 A N 1.539 124.376 122.820 0.029 0.000 1.892 63 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 63 A C 2.296 179.807 177.584 -0.122 0.000 1.188 63 A CA 1.957 53.908 52.037 -0.142 0.000 0.631 63 A CB -0.795 18.024 19.000 -0.301 0.000 0.822 63 A HN 0.602 nan 8.150 nan 0.000 0.447 64 Q N -0.670 119.115 119.800 -0.025 0.000 2.124 64 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 64 Q C 2.110 178.112 176.000 0.005 0.000 0.977 64 Q CA 1.302 57.106 55.803 0.003 0.000 0.850 64 Q CB -0.304 28.483 28.738 0.083 0.000 0.901 64 Q HN 0.686 nan 8.270 nan 0.000 0.429 65 L N 0.181 121.416 121.223 0.020 0.000 2.093 65 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 65 L C 2.004 178.875 176.870 0.002 0.000 1.085 65 L CA 0.891 55.741 54.840 0.016 0.000 0.755 65 L CB -0.165 41.910 42.059 0.026 0.000 0.904 65 L HN 0.246 nan 8.230 nan 0.000 0.435 66 L N -0.585 120.632 121.223 -0.010 0.000 2.554 66 L HA 0.154 4.492 4.340 -0.003 0.000 0.226 66 L C 1.095 177.945 176.870 -0.033 0.000 1.137 66 L CA 0.356 55.188 54.840 -0.014 0.000 0.863 66 L CB -0.426 41.629 42.059 -0.008 0.000 0.985 66 L HN 0.412 nan 8.230 nan 0.000 0.451 67 G N 1.118 109.889 108.800 -0.048 0.000 2.326 67 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.286 67 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.286 67 G C -0.014 174.831 174.900 -0.092 0.000 1.096 67 G CA -0.120 44.948 45.100 -0.054 0.000 1.003 67 G HN 0.044 nan 8.290 nan 0.000 0.503 68 V N 0.747 120.553 119.914 -0.180 0.000 2.843 68 V HA 0.139 4.258 4.120 -0.003 0.000 0.305 68 V C 0.949 176.954 176.094 -0.149 0.000 1.065 68 V CA -0.413 61.729 62.300 -0.264 0.000 1.116 68 V CB 0.801 32.206 31.823 -0.696 0.000 0.968 68 V HN 0.493 nan 8.190 nan 0.000 0.487 69 D N 3.605 123.955 120.400 -0.084 0.000 2.581 69 D HA -0.045 4.593 4.640 -0.003 0.000 0.238 69 D C 1.063 177.350 176.300 -0.022 0.000 1.145 69 D CA 0.400 54.385 54.000 -0.025 0.000 0.866 69 D CB 0.456 41.266 40.800 0.016 0.000 1.151 69 D HN 0.548 nan 8.370 nan 0.000 0.500 70 K N 3.534 123.930 120.400 -0.007 0.000 2.077 70 K HA -0.195 4.123 4.320 -0.003 0.000 0.213 70 K C -0.907 175.712 176.600 0.031 0.000 1.051 70 K CA 1.344 57.636 56.287 0.008 0.000 0.929 70 K CB -0.435 32.076 32.500 0.018 0.000 0.715 70 K HN 0.274 nan 8.250 nan 0.000 0.451 71 P HA -0.170 nan 4.420 nan 0.000 0.216 71 P C 1.093 178.449 177.300 0.092 0.000 1.150 71 P CA 0.940 64.077 63.100 0.060 0.000 0.837 71 P CB 0.074 31.809 31.700 0.058 0.000 0.786 72 L N -1.156 120.138 121.223 0.119 0.000 2.046 72 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 72 L C 2.445 179.474 176.870 0.265 0.000 1.077 72 L CA 1.670 56.647 54.840 0.228 0.000 0.747 72 L CB -1.612 40.632 42.059 0.308 0.000 0.896 72 L HN -0.126 nan 8.230 nan 0.000 0.432 73 V N -0.861 119.135 119.914 0.137 0.000 2.307 73 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 73 V C 2.641 178.791 176.094 0.094 0.000 1.045 73 V CA 1.418 63.783 62.300 0.109 0.000 1.024 73 V CB -0.521 31.297 31.823 -0.009 0.000 0.651 73 V HN 0.371 nan 8.190 nan 0.000 0.449 74 R N -0.024 120.515 120.500 0.066 0.000 2.152 74 R HA -0.074 4.264 4.340 -0.003 0.000 0.232 74 R C 2.085 178.415 176.300 0.051 0.000 1.117 74 R CA 1.271 57.399 56.100 0.046 0.000 0.981 74 R CB -0.378 29.945 30.300 0.038 0.000 0.870 74 R HN 0.531 nan 8.270 nan 0.000 0.451 75 A N -0.272 122.596 122.820 0.079 0.000 2.235 75 A HA 0.163 4.481 4.320 -0.003 0.000 0.208 75 A C 1.372 179.008 177.584 0.088 0.000 1.172 75 A CA 0.782 52.863 52.037 0.074 0.000 0.786 75 A CB -0.170 18.883 19.000 0.089 0.000 0.804 75 A HN 0.450 nan 8.150 nan 0.000 0.479 76 G N -0.950 107.919 108.800 0.114 0.000 2.155 76 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.257 76 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.257 76 G C 0.754 175.804 174.900 0.249 0.000 0.983 76 G CA 0.554 45.735 45.100 0.135 0.000 0.676 76 G HN 0.489 nan 8.290 nan 0.000 0.528 77 L N -1.527 119.866 121.223 0.283 0.000 2.465 77 L HA 0.235 4.573 4.340 -0.003 0.000 0.224 77 L C 1.907 178.808 176.870 0.053 0.000 1.145 77 L CA 0.740 55.774 54.840 0.324 0.000 0.834 77 L CB -0.136 42.069 42.059 0.244 0.000 0.944 77 L HN 0.290 nan 8.230 nan 0.000 0.451 78 F N -1.458 118.549 119.950 0.096 0.000 2.639 78 F HA 0.244 4.769 4.527 -0.003 0.000 0.302 78 F C 1.797 177.574 175.800 -0.038 0.000 1.097 78 F CA -0.079 57.918 58.000 -0.006 0.000 1.294 78 F CB 0.519 39.528 39.000 0.016 0.000 1.027 78 F HN -0.098 nan 8.300 nan 0.000 0.550 79 G N -0.039 108.827 108.800 0.109 0.000 2.641 79 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.207 79 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.207 79 G C 1.445 176.345 174.900 0.001 0.000 1.137 79 G CA 0.388 45.524 45.100 0.061 0.000 0.824 79 G HN 0.346 nan 8.290 nan 0.000 0.547 80 F N 1.815 121.718 119.950 -0.079 0.000 2.146 80 F HA 0.066 4.592 4.527 -0.003 0.000 0.298 80 F C 2.019 177.728 175.800 -0.152 0.000 1.096 80 F CA 1.149 59.063 58.000 -0.143 0.000 1.275 80 F CB -0.792 38.088 39.000 -0.201 0.000 1.008 80 F HN -0.037 nan 8.300 nan 0.000 0.480 81 N N 1.112 119.326 118.700 -0.810 0.000 2.289 81 N HA -0.083 4.655 4.740 -0.003 0.000 0.184 81 N C 2.108 177.492 175.510 -0.210 0.000 1.016 81 N CA 1.295 54.057 53.050 -0.479 0.000 0.872 81 N CB -0.655 37.501 38.487 -0.552 0.000 0.973 81 N HN 0.571 nan 8.380 nan 0.000 0.433 82 G N 0.440 109.141 108.800 -0.166 0.000 2.421 82 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 82 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 82 G C 1.579 176.464 174.900 -0.026 0.000 1.143 82 G CA 0.959 46.032 45.100 -0.046 0.000 0.784 82 G HN 0.228 nan 8.290 nan 0.000 0.541 83 T N 1.804 116.335 114.554 -0.039 0.000 2.652 83 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 83 T C 2.402 177.032 174.700 -0.117 0.000 1.039 83 T CA 1.104 63.192 62.100 -0.021 0.000 1.153 83 T CB -0.290 68.550 68.868 -0.046 0.000 0.863 83 T HN 0.157 nan 8.240 nan 0.000 0.428 84 L N 0.763 121.808 121.223 -0.297 0.000 2.083 84 L HA -0.044 4.294 4.340 -0.003 0.000 0.209 84 L C 3.072 179.698 176.870 -0.406 0.000 1.083 84 L CA 1.094 55.578 54.840 -0.594 0.000 0.752 84 L CB -0.708 40.486 42.059 -1.442 0.000 0.899 84 L HN 0.258 nan 8.230 nan 0.000 0.433 85 A N 0.352 123.112 122.820 -0.100 0.000 1.933 85 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 85 A C 2.407 180.015 177.584 0.040 0.000 1.175 85 A CA 1.639 53.772 52.037 0.160 0.000 0.628 85 A CB -1.120 17.957 19.000 0.129 0.000 0.814 85 A HN 0.434 nan 8.150 nan 0.000 0.444 86 G N 0.118 108.920 108.800 0.004 0.000 2.404 86 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.215 86 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.215 86 G C 1.491 176.385 174.900 -0.009 0.000 1.174 86 G CA 1.166 46.273 45.100 0.012 0.000 0.780 86 G HN 0.483 nan 8.290 nan 0.000 0.537 87 I N 1.400 121.950 120.570 -0.034 0.000 2.286 87 I HA -0.036 4.133 4.170 -0.003 0.000 0.245 87 I C 3.240 179.246 176.117 -0.186 0.000 1.104 87 I CA 0.890 62.157 61.300 -0.056 0.000 1.397 87 I CB -0.207 37.804 38.000 0.017 0.000 1.072 87 I HN 0.201 nan 8.210 nan 0.000 0.417 88 A N 1.088 123.728 122.820 -0.298 0.000 1.940 88 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 88 A C 2.331 179.843 177.584 -0.120 0.000 1.176 88 A CA 1.485 53.242 52.037 -0.466 0.000 0.631 88 A CB -0.855 18.078 19.000 -0.112 0.000 0.814 88 A HN 0.372 nan 8.150 nan 0.000 0.446 89 L N -0.541 120.616 121.223 -0.110 0.000 1.994 89 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 89 L C -0.521 176.300 176.870 -0.080 0.000 1.071 89 L CA 1.557 56.296 54.840 -0.169 0.000 0.745 89 L CB -1.299 40.670 42.059 -0.150 0.000 0.892 89 L HN 0.273 nan 8.230 nan 0.000 0.431 90 P HA -0.153 nan 4.420 nan 0.000 0.229 90 P C 1.421 178.742 177.300 0.035 0.000 1.160 90 P CA 0.981 64.121 63.100 0.067 0.000 0.777 90 P CB -0.043 31.711 31.700 0.090 0.000 0.814 91 F N -0.628 119.187 119.950 -0.225 0.000 2.146 91 F HA -0.071 4.455 4.527 -0.003 0.000 0.298 91 F C 1.634 177.180 175.800 -0.422 0.000 1.096 91 F CA 1.624 59.383 58.000 -0.401 0.000 1.275 91 F CB -0.318 38.262 39.000 -0.701 0.000 1.008 91 F HN -0.242 nan 8.300 nan 0.000 0.480 92 F N -1.737 118.178 119.950 -0.059 0.000 2.622 92 F HA 0.191 4.716 4.527 -0.003 0.000 0.288 92 F C 0.291 176.214 175.800 0.205 0.000 1.120 92 F CA -0.030 57.938 58.000 -0.053 0.000 1.423 92 F CB -0.147 38.759 39.000 -0.157 0.000 1.127 92 F HN -0.330 nan 8.300 nan 0.000 0.588 93 F N 0.741 120.771 119.950 0.133 0.000 2.492 93 F HA 0.356 4.881 4.527 -0.003 0.000 0.327 93 F C 0.305 176.167 175.800 0.102 0.000 1.079 93 F CA -2.266 55.793 58.000 0.099 0.000 0.967 93 F CB 0.254 39.273 39.000 0.033 0.000 1.169 93 F HN -0.256 nan 8.300 nan 0.000 0.472 94 N N 0.703 119.595 118.700 0.320 0.000 2.453 94 N HA -0.062 4.676 4.740 -0.003 0.000 0.253 94 N C -0.620 175.081 175.510 0.318 0.000 1.252 94 N CA -0.189 53.014 53.050 0.255 0.000 0.917 94 N CB 0.249 38.853 38.487 0.194 0.000 1.117 94 N HN 0.581 nan 8.380 nan 0.000 0.442 95 Y N 0.530 120.936 120.300 0.176 0.000 2.610 95 Y HA -0.006 4.542 4.550 -0.003 0.000 0.332 95 Y C 0.112 176.132 175.900 0.200 0.000 1.201 95 Y CA 0.616 58.827 58.100 0.186 0.000 1.465 95 Y CB 0.409 38.938 38.460 0.114 0.000 1.283 95 Y HN 0.488 nan 8.280 nan 0.000 0.563 96 E N 6.090 125.895 120.200 -0.659 0.000 2.408 96 E HA 0.291 4.639 4.350 -0.003 0.000 0.275 96 E C -2.136 173.891 176.600 -0.955 0.000 0.935 96 E CA -1.882 54.137 56.400 -0.635 0.000 0.775 96 E CB 2.038 31.519 29.700 -0.365 0.000 1.277 96 E HN 0.326 nan 8.360 nan 0.000 0.455 97 P HA -0.225 nan 4.420 nan 0.000 0.216 97 P C 0.742 177.982 177.300 -0.101 0.000 1.153 97 P CA 1.658 64.645 63.100 -0.189 0.000 0.858 97 P CB 0.101 31.773 31.700 -0.047 0.000 0.789 98 A N -1.199 121.548 122.820 -0.121 0.000 2.186 98 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 98 A C 2.107 179.853 177.584 0.270 0.000 1.159 98 A CA 1.601 53.649 52.037 0.018 0.000 0.680 98 A CB -1.356 17.535 19.000 -0.181 0.000 0.787 98 A HN 0.120 nan 8.150 nan 0.000 0.467 99 M N -0.769 118.975 119.600 0.240 0.000 2.082 99 M HA -0.139 4.339 4.480 -0.003 0.000 0.258 99 M C 1.537 177.979 176.300 0.238 0.000 1.069 99 M CA 1.718 57.197 55.300 0.297 0.000 1.102 99 M CB -0.504 32.201 32.600 0.174 0.000 1.336 99 M HN 0.264 nan 8.290 nan 0.000 0.404 100 L N -0.195 121.153 121.223 0.209 0.000 2.046 100 L HA 0.007 4.345 4.340 -0.003 0.000 0.208 100 L C 2.563 179.534 176.870 0.169 0.000 1.077 100 L CA 2.056 57.002 54.840 0.177 0.000 0.747 100 L CB -2.130 40.027 42.059 0.164 0.000 0.896 100 L HN 0.486 nan 8.230 nan 0.000 0.432 101 G N -2.126 106.786 108.800 0.187 0.000 2.418 101 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.217 101 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.217 101 G C 1.655 176.704 174.900 0.247 0.000 1.158 101 G CA 0.587 45.798 45.100 0.186 0.000 0.771 101 G HN 0.324 nan 8.290 nan 0.000 0.545 102 Y N 0.889 121.273 120.300 0.139 0.000 2.242 102 Y HA -0.030 4.518 4.550 -0.003 0.000 0.291 102 Y C 2.954 178.877 175.900 0.038 0.000 1.137 102 Y CA 0.582 58.743 58.100 0.102 0.000 1.181 102 Y CB -0.341 38.176 38.460 0.095 0.000 0.989 102 Y HN 0.046 nan 8.280 nan 0.000 0.527 103 V N -0.188 119.790 119.914 0.107 0.000 2.255 103 V HA -0.372 3.746 4.120 -0.003 0.000 0.247 103 V C 2.603 178.720 176.094 0.038 0.000 1.051 103 V CA 1.914 64.237 62.300 0.038 0.000 1.018 103 V CB -1.478 30.388 31.823 0.072 0.000 0.641 103 V HN 0.485 nan 8.190 nan 0.000 0.445 104 A N -0.338 122.526 122.820 0.073 0.000 1.883 104 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 104 A C 2.174 179.789 177.584 0.051 0.000 1.186 104 A CA 2.291 54.371 52.037 0.072 0.000 0.624 104 A CB -0.677 18.373 19.000 0.084 0.000 0.822 104 A HN 0.462 nan 8.150 nan 0.000 0.444 105 L N 0.462 121.703 121.223 0.030 0.000 2.012 105 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 105 L C 2.036 178.893 176.870 -0.022 0.000 1.073 105 L CA 2.651 57.485 54.840 -0.009 0.000 0.748 105 L CB -0.894 41.144 42.059 -0.035 0.000 0.891 105 L HN 0.458 nan 8.230 nan 0.000 0.431 106 N N -0.145 118.499 118.700 -0.093 0.000 2.120 106 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 106 N C 1.846 177.378 175.510 0.036 0.000 1.024 106 N CA 1.545 54.561 53.050 -0.057 0.000 0.852 106 N CB -0.651 37.749 38.487 -0.145 0.000 1.003 106 N HN 0.491 nan 8.380 nan 0.000 0.424 107 G N -0.115 108.707 108.800 0.035 0.000 2.418 107 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 107 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 107 G C 1.626 176.576 174.900 0.085 0.000 1.158 107 G CA 1.177 46.310 45.100 0.054 0.000 0.771 107 G HN 0.494 nan 8.290 nan 0.000 0.545 108 A N 0.377 123.257 122.820 0.099 0.000 1.883 108 A HA 0.014 4.332 4.320 -0.003 0.000 0.217 108 A C 2.234 179.930 177.584 0.188 0.000 1.186 108 A CA 1.467 53.576 52.037 0.121 0.000 0.624 108 A CB -0.661 18.392 19.000 0.088 0.000 0.822 108 A HN 0.423 nan 8.150 nan 0.000 0.444 109 F N 1.466 121.405 119.950 -0.018 0.000 2.126 109 F HA -0.251 4.274 4.527 -0.003 0.000 0.299 109 F C 2.863 178.646 175.800 -0.030 0.000 1.096 109 F CA 1.741 59.722 58.000 -0.032 0.000 1.255 109 F CB -0.104 38.851 39.000 -0.075 0.000 0.997 109 F HN 0.444 nan 8.300 nan 0.000 0.479 110 T N -3.029 111.528 114.554 0.005 0.000 2.803 110 T HA -0.223 4.126 4.350 -0.003 0.000 0.269 110 T C 1.690 176.355 174.700 -0.058 0.000 1.052 110 T CA 1.896 63.919 62.100 -0.129 0.000 1.136 110 T CB -1.026 67.771 68.868 -0.118 0.000 0.864 110 T HN 0.204 nan 8.240 nan 0.000 0.467 111 T N 2.073 116.677 114.554 0.084 0.000 2.777 111 T HA 0.076 4.424 4.350 -0.003 0.000 0.266 111 T C 1.895 176.746 174.700 0.250 0.000 1.040 111 T CA 1.002 63.241 62.100 0.232 0.000 1.141 111 T CB -0.299 68.741 68.868 0.287 0.000 0.868 111 T HN 0.284 nan 8.240 nan 0.000 0.444 112 I N 1.433 122.128 120.570 0.207 0.000 2.118 112 I HA -0.155 4.013 4.170 -0.003 0.000 0.241 112 I C 2.313 178.507 176.117 0.129 0.000 1.070 112 I CA 1.632 63.053 61.300 0.202 0.000 1.327 112 I CB -1.218 36.958 38.000 0.293 0.000 1.034 112 I HN 0.317 nan 8.210 nan 0.000 0.405 113 I N -0.380 120.195 120.570 0.009 0.000 2.439 113 I HA -0.270 3.898 4.170 -0.003 0.000 0.251 113 I C 2.565 178.662 176.117 -0.034 0.000 1.139 113 I CA 0.804 62.060 61.300 -0.073 0.000 1.438 113 I CB -0.339 37.500 38.000 -0.269 0.000 1.085 113 I HN 0.204 nan 8.210 nan 0.000 0.427 114 M N 1.800 121.354 119.600 -0.076 0.000 2.065 114 M HA -0.185 4.293 4.480 -0.003 0.000 0.259 114 M C 2.365 178.660 176.300 -0.008 0.000 1.069 114 M CA 2.277 57.475 55.300 -0.169 0.000 1.110 114 M CB -0.667 31.616 32.600 -0.529 0.000 1.328 114 M HN 0.208 nan 8.290 nan 0.000 0.405 115 A N -1.098 121.842 122.820 0.200 0.000 1.908 115 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 115 A C 2.252 179.943 177.584 0.179 0.000 1.181 115 A CA 2.381 54.587 52.037 0.283 0.000 0.627 115 A CB -1.238 17.942 19.000 0.300 0.000 0.818 115 A HN 0.626 nan 8.150 nan 0.000 0.445 116 S N -0.098 115.684 115.700 0.136 0.000 2.359 116 S HA -0.122 4.346 4.470 -0.003 0.000 0.224 116 S C 1.815 176.511 174.600 0.160 0.000 1.035 116 S CA 1.628 59.902 58.200 0.123 0.000 1.018 116 S CB -0.446 62.798 63.200 0.072 0.000 0.876 116 S HN 0.511 nan 8.310 nan 0.000 0.448 117 L N 0.707 122.015 121.223 0.143 0.000 2.179 117 L HA 0.050 4.388 4.340 -0.003 0.000 0.208 117 L C 2.171 179.159 176.870 0.198 0.000 1.096 117 L CA 0.591 55.549 54.840 0.197 0.000 0.779 117 L CB -0.463 41.708 42.059 0.186 0.000 0.922 117 L HN 0.268 nan 8.230 nan 0.000 0.443 118 L N -0.100 121.214 121.223 0.151 0.000 2.046 118 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 118 L C 2.395 179.346 176.870 0.135 0.000 1.077 118 L CA 1.177 56.099 54.840 0.137 0.000 0.747 118 L CB -0.565 41.583 42.059 0.149 0.000 0.896 118 L HN 0.354 nan 8.230 nan 0.000 0.432 119 N N 0.351 119.145 118.700 0.156 0.000 2.106 119 N HA -0.245 4.493 4.740 -0.003 0.000 0.188 119 N C 1.780 177.390 175.510 0.167 0.000 1.029 119 N CA 1.502 54.635 53.050 0.138 0.000 0.848 119 N CB -0.278 38.294 38.487 0.142 0.000 1.007 119 N HN 0.257 nan 8.380 nan 0.000 0.423 120 F N 0.833 120.833 119.950 0.084 0.000 2.051 120 F HA -0.000 4.525 4.527 -0.003 0.000 0.296 120 F C 1.994 177.932 175.800 0.229 0.000 1.122 120 F CA 1.328 59.406 58.000 0.131 0.000 1.201 120 F CB -0.235 38.828 39.000 0.105 0.000 0.978 120 F HN 0.027 nan 8.300 nan 0.000 0.472 121 L N -0.151 121.187 121.223 0.192 0.000 2.291 121 L HA -0.023 4.315 4.340 -0.003 0.000 0.214 121 L C 2.658 179.584 176.870 0.094 0.000 1.120 121 L CA 0.811 55.720 54.840 0.115 0.000 0.799 121 L CB -1.314 40.746 42.059 0.002 0.000 0.925 121 L HN 0.368 nan 8.230 nan 0.000 0.446 122 G N 0.158 108.981 108.800 0.038 0.000 2.448 122 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 122 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 122 G C 1.575 176.418 174.900 -0.095 0.000 1.127 122 G CA 0.286 45.377 45.100 -0.015 0.000 0.766 122 G HN 0.171 nan 8.290 nan 0.000 0.552 123 K N 0.172 120.450 120.400 -0.203 0.000 2.281 123 K HA -0.056 4.263 4.320 -0.003 0.000 0.203 123 K C 1.520 177.775 176.600 -0.575 0.000 1.046 123 K CA 0.523 56.515 56.287 -0.490 0.000 0.938 123 K CB -0.194 31.790 32.500 -0.861 0.000 0.737 123 K HN 0.661 nan 8.250 nan 0.000 0.458 124 W N 0.253 121.436 121.300 -0.195 0.000 3.005 124 W HA 0.234 4.893 4.660 -0.003 0.000 0.374 124 W C 0.541 176.894 176.519 -0.276 0.000 1.076 124 W CA 0.065 57.277 57.345 -0.221 0.000 1.794 124 W CB 0.045 29.351 29.460 -0.257 0.000 1.113 124 W HN 0.275 nan 8.180 nan 0.000 0.584 125 G N 1.840 110.607 108.800 -0.055 0.000 2.179 125 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 125 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 125 G C -0.269 174.525 174.900 -0.177 0.000 1.010 125 G CA 0.221 45.264 45.100 -0.095 0.000 0.736 125 G HN 0.035 nan 8.290 nan 0.000 0.513 126 V N 2.335 122.097 119.914 -0.253 0.000 2.427 126 V HA 0.524 4.642 4.120 -0.003 0.000 0.286 126 V C -1.140 174.819 176.094 -0.226 0.000 1.034 126 V CA -1.507 60.551 62.300 -0.403 0.000 0.893 126 V CB 1.830 33.141 31.823 -0.853 0.000 0.982 126 V HN 0.235 nan 8.190 nan 0.000 0.452 127 P HA 0.193 nan 4.420 nan 0.000 0.274 127 P C 0.259 177.694 177.300 0.224 0.000 1.237 127 P CA -0.269 62.820 63.100 -0.018 0.000 0.793 127 P CB 1.313 32.926 31.700 -0.143 0.000 0.977 128 A N 2.334 125.324 122.820 0.283 0.000 2.067 128 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 128 A C 1.325 179.155 177.584 0.411 0.000 1.156 128 A CA 0.599 52.877 52.037 0.401 0.000 0.683 128 A CB -1.051 18.092 19.000 0.237 0.000 0.808 128 A HN 0.644 nan 8.150 nan 0.000 0.455 129 L N -2.586 118.858 121.223 0.368 0.000 7.010 129 L HA -0.319 4.019 4.340 -0.003 0.000 0.053 129 L C 1.418 178.538 176.870 0.417 0.000 1.604 129 L CA 1.466 56.524 54.840 0.364 0.000 1.640 129 L CB -1.533 40.495 42.059 -0.051 0.000 2.749 129 L HN 0.475 nan 8.230 nan 0.000 1.088 130 T N -2.488 112.256 114.554 0.316 0.000 3.206 130 T HA 0.515 4.863 4.350 -0.003 0.000 0.253 130 T C 1.192 175.943 174.700 0.085 0.000 1.042 130 T CA 0.385 62.658 62.100 0.289 0.000 0.931 130 T CB 0.500 69.606 68.868 0.396 0.000 1.029 130 T HN 0.709 nan 8.240 nan 0.000 0.564 131 A N 2.938 125.739 122.820 -0.031 0.000 1.908 131 A HA 0.055 4.373 4.320 -0.003 0.000 0.218 131 A C 0.069 177.592 177.584 -0.102 0.000 1.181 131 A CA 1.164 53.176 52.037 -0.042 0.000 0.627 131 A CB -1.561 17.514 19.000 0.126 0.000 0.818 131 A HN 0.470 nan 8.150 nan 0.000 0.445 132 P HA -0.185 nan 4.420 nan 0.000 0.215 132 P C 1.549 178.693 177.300 -0.260 0.000 1.157 132 P CA 1.283 64.256 63.100 -0.211 0.000 0.868 132 P CB -0.218 31.342 31.700 -0.233 0.000 0.788 133 F N 0.504 120.272 119.950 -0.304 0.000 2.095 133 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 133 F C 1.834 177.428 175.800 -0.344 0.000 1.104 133 F CA 1.504 59.338 58.000 -0.276 0.000 1.232 133 F CB -1.174 37.714 39.000 -0.186 0.000 0.987 133 F HN -0.287 nan 8.300 nan 0.000 0.475 134 V N 0.953 120.310 119.914 -0.929 0.000 2.358 134 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 134 V C 2.541 177.832 176.094 -1.339 0.000 1.047 134 V CA 2.034 63.506 62.300 -1.379 0.000 1.035 134 V CB -0.685 30.522 31.823 -1.027 0.000 0.658 134 V HN 0.426 nan 8.190 nan 0.000 0.452 135 L N -0.218 120.476 121.223 -0.882 0.000 2.072 135 L HA -0.043 4.295 4.340 -0.003 0.000 0.205 135 L C 2.719 179.244 176.870 -0.575 0.000 1.079 135 L CA 1.309 55.751 54.840 -0.665 0.000 0.752 135 L CB -0.775 41.022 42.059 -0.437 0.000 0.906 135 L HN 0.330 nan 8.230 nan 0.000 0.436 136 A N -0.117 122.308 122.820 -0.659 0.000 1.877 136 A HA -0.197 4.122 4.320 -0.003 0.000 0.216 136 A C 2.372 179.743 177.584 -0.354 0.000 1.186 136 A CA 2.394 54.061 52.037 -0.616 0.000 0.620 136 A CB -0.968 17.672 19.000 -0.599 0.000 0.822 136 A HN 0.364 nan 8.150 nan 0.000 0.443 137 T N -1.326 112.935 114.554 -0.488 0.000 2.746 137 T HA -0.171 4.177 4.350 -0.003 0.000 0.267 137 T C 1.597 176.102 174.700 -0.325 0.000 1.039 137 T CA 1.306 63.155 62.100 -0.417 0.000 1.142 137 T CB -0.326 68.188 68.868 -0.591 0.000 0.866 137 T HN 0.638 nan 8.240 nan 0.000 0.444 138 W N 1.477 122.377 121.300 -0.666 0.000 2.335 138 W HA 0.057 4.716 4.660 -0.003 0.000 0.311 138 W C 2.107 178.056 176.519 -0.950 0.000 1.213 138 W CA 0.157 56.868 57.345 -1.058 0.000 1.274 138 W CB -1.402 27.266 29.460 -1.320 0.000 1.148 138 W HN 0.271 nan 8.180 nan 0.000 0.498 139 L N -0.459 120.581 121.223 -0.304 0.000 2.083 139 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 139 L C 2.301 179.177 176.870 0.011 0.000 1.083 139 L CA 0.931 55.705 54.840 -0.110 0.000 0.752 139 L CB -0.870 41.239 42.059 0.084 0.000 0.899 139 L HN -0.086 nan 8.230 nan 0.000 0.433 140 L N -1.442 119.780 121.223 -0.002 0.000 2.418 140 L HA -0.072 4.266 4.340 -0.003 0.000 0.218 140 L C 2.259 179.277 176.870 0.247 0.000 1.125 140 L CA 0.823 55.715 54.840 0.087 0.000 0.835 140 L CB -0.203 41.739 42.059 -0.196 0.000 0.953 140 L HN 0.376 nan 8.230 nan 0.000 0.454 141 M N -1.610 118.068 119.600 0.129 0.000 2.556 141 M HA 0.007 4.485 4.480 -0.003 0.000 0.264 141 M C 2.029 178.590 176.300 0.435 0.000 1.163 141 M CA 0.920 56.393 55.300 0.288 0.000 1.186 141 M CB -0.021 32.595 32.600 0.027 0.000 1.321 141 M HN 0.023 nan 8.290 nan 0.000 0.485 142 F N 0.806 120.823 119.950 0.112 0.000 2.161 142 F HA -0.048 4.477 4.527 -0.003 0.000 0.300 142 F C 2.457 178.315 175.800 0.097 0.000 1.089 142 F CA 1.307 59.349 58.000 0.070 0.000 1.282 142 F CB -1.683 37.319 39.000 0.004 0.000 1.010 142 F HN 0.153 nan 8.300 nan 0.000 0.485 143 G N -0.959 108.020 108.800 0.299 0.000 2.848 143 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.208 143 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.208 143 G C 1.787 176.741 174.900 0.090 0.000 1.152 143 G CA 0.579 45.795 45.100 0.192 0.000 0.789 143 G HN 0.291 nan 8.290 nan 0.000 0.531 144 V N 0.113 120.022 119.914 -0.009 0.000 2.568 144 V HA -0.182 3.937 4.120 -0.003 0.000 0.253 144 V C 2.228 178.144 176.094 -0.296 0.000 1.072 144 V CA 1.476 63.634 62.300 -0.237 0.000 1.084 144 V CB -0.492 31.025 31.823 -0.510 0.000 0.676 144 V HN 0.555 nan 8.190 nan 0.000 0.469 145 Y N 0.244 120.534 120.300 -0.018 0.000 2.497 145 Y HA -0.018 4.530 4.550 -0.003 0.000 0.292 145 Y C 2.421 178.304 175.900 -0.028 0.000 1.137 145 Y CA 1.201 59.283 58.100 -0.029 0.000 1.285 145 Y CB -0.196 38.253 38.460 -0.019 0.000 0.991 145 Y HN 0.250 nan 8.280 nan 0.000 0.556 146 K N -0.538 119.923 120.400 0.103 0.000 2.399 146 K HA 0.294 4.612 4.320 -0.003 0.000 0.196 146 K C -0.265 176.339 176.600 0.008 0.000 1.103 146 K CA 0.245 56.569 56.287 0.061 0.000 0.986 146 K CB 0.590 33.135 32.500 0.075 0.000 0.952 146 K HN 0.113 nan 8.250 nan 0.000 0.541 147 L N 1.171 122.380 121.223 -0.022 0.000 2.353 147 L HA 0.258 4.596 4.340 -0.003 0.000 0.270 147 L C 0.197 176.974 176.870 -0.156 0.000 1.003 147 L CA -0.278 54.523 54.840 -0.064 0.000 0.862 147 L CB 1.965 44.012 42.059 -0.021 0.000 1.221 147 L HN -0.104 nan 8.230 nan 0.000 0.430 148 S N 1.519 117.100 115.700 -0.198 0.000 2.710 148 S HA 0.016 4.484 4.470 -0.003 0.000 0.224 148 S C 1.475 175.761 174.600 -0.524 0.000 0.948 148 S CA -0.137 57.864 58.200 -0.332 0.000 0.949 148 S CB -0.045 63.032 63.200 -0.205 0.000 0.778 148 S HN 0.543 nan 8.310 nan 0.000 0.498 149 L N 0.866 121.796 121.223 -0.488 0.000 2.017 149 L HA 0.113 4.451 4.340 -0.003 0.000 0.208 149 L C 0.061 176.339 176.870 -0.986 0.000 1.073 149 L CA 1.835 56.260 54.840 -0.692 0.000 0.745 149 L CB -0.242 41.367 42.059 -0.750 0.000 0.894 149 L HN 0.165 nan 8.230 nan 0.000 0.432 150 F N -1.475 118.149 119.950 -0.543 0.000 2.408 150 F HA 0.426 4.951 4.527 -0.003 0.000 0.325 150 F C 0.057 175.356 175.800 -0.835 0.000 1.082 150 F CA -0.494 57.173 58.000 -0.555 0.000 1.032 150 F CB 0.690 39.451 39.000 -0.397 0.000 1.259 150 F HN -0.092 nan 8.300 nan 0.000 0.503 151 H N 0.677 119.630 119.070 -0.195 0.000 2.529 151 H HA 0.346 4.900 4.556 -0.003 0.000 0.348 151 H C -2.487 172.661 175.328 -0.300 0.000 1.079 151 H CA -1.886 54.015 56.048 -0.244 0.000 1.198 151 H CB 1.540 31.235 29.762 -0.111 0.000 1.521 151 H HN 0.238 nan 8.280 nan 0.000 0.514 152 P HA 0.116 nan 4.420 nan 0.000 0.274 152 P C 0.543 177.919 177.300 0.128 0.000 1.231 152 P CA -0.311 62.739 63.100 -0.085 0.000 0.790 152 P CB 1.057 32.706 31.700 -0.085 0.000 0.951 153 G N 0.706 109.653 108.800 0.244 0.000 2.621 153 G HA2 0.317 4.276 3.960 -0.003 0.000 0.271 153 G HA3 0.317 4.276 3.960 -0.003 0.000 0.271 153 G C 1.105 176.084 174.900 0.132 0.000 1.236 153 G CA -0.039 45.151 45.100 0.150 0.000 0.958 153 G HN 0.480 nan 8.290 nan 0.000 0.512 154 A N -0.642 122.226 122.820 0.080 0.000 2.168 154 A HA 0.109 4.428 4.320 -0.003 0.000 0.215 154 A C 2.216 179.858 177.584 0.097 0.000 1.152 154 A CA 0.471 52.553 52.037 0.076 0.000 0.716 154 A CB -0.283 18.742 19.000 0.042 0.000 0.794 154 A HN 0.490 nan 8.150 nan 0.000 0.465 155 L N -0.727 120.566 121.223 0.116 0.000 2.362 155 L HA 0.034 4.372 4.340 -0.003 0.000 0.219 155 L C 0.241 177.245 176.870 0.223 0.000 1.134 155 L CA 0.623 55.568 54.840 0.175 0.000 0.807 155 L CB -0.232 41.965 42.059 0.230 0.000 0.927 155 L HN 0.303 nan 8.230 nan 0.000 0.447 156 I N 0.775 121.479 120.570 0.224 0.000 2.337 156 I HA 0.297 4.465 4.170 -0.003 0.000 0.285 156 I C -0.081 176.155 176.117 0.199 0.000 1.041 156 I CA -0.096 61.340 61.300 0.226 0.000 1.199 156 I CB 0.986 39.148 38.000 0.270 0.000 1.370 156 I HN -0.073 nan 8.210 nan 0.000 0.470 157 A N 7.773 130.690 122.820 0.162 0.000 2.679 157 A HA 0.644 4.962 4.320 -0.003 0.000 0.288 157 A C -2.717 174.911 177.584 0.073 0.000 1.160 157 A CA -1.235 50.874 52.037 0.119 0.000 0.763 157 A CB 0.397 19.452 19.000 0.092 0.000 1.270 157 A HN 0.331 nan 8.150 nan 0.000 0.417 158 P HA 0.443 nan 4.420 nan 0.000 0.264 158 P C -0.137 177.141 177.300 -0.037 0.000 1.193 158 P CA 0.437 63.510 63.100 -0.045 0.000 0.763 158 P CB 1.163 32.761 31.700 -0.171 0.000 0.810 159 A N 3.028 125.829 122.820 -0.032 0.000 2.594 159 A HA 0.489 4.807 4.320 -0.003 0.000 0.296 159 A C -1.015 176.554 177.584 -0.025 0.000 1.061 159 A CA -0.740 51.283 52.037 -0.023 0.000 0.689 159 A CB 0.768 19.769 19.000 0.002 0.000 1.280 159 A HN 0.403 nan 8.150 nan 0.000 0.406 160 L N 2.798 124.006 121.223 -0.025 0.000 2.456 160 L HA 0.315 4.653 4.340 -0.003 0.000 0.272 160 L C -1.504 175.362 176.870 -0.006 0.000 1.189 160 L CA -1.296 53.531 54.840 -0.021 0.000 0.846 160 L CB 0.284 42.331 42.059 -0.021 0.000 1.111 160 L HN 0.579 nan 8.230 nan 0.000 0.475 161 P HA 0.184 nan 4.420 nan 0.000 0.274 161 P C -0.997 176.310 177.300 0.012 0.000 1.237 161 P CA -0.311 62.796 63.100 0.012 0.000 0.793 161 P CB 1.362 33.071 31.700 0.015 0.000 0.977 162 S N -0.511 115.201 115.700 0.020 0.000 2.588 162 S HA 0.414 4.883 4.470 -0.003 0.000 0.269 162 S C -0.100 174.515 174.600 0.025 0.000 1.157 162 S CA -0.873 57.338 58.200 0.018 0.000 0.824 162 S CB 0.441 63.650 63.200 0.014 0.000 1.126 162 S HN 0.176 nan 8.310 nan 0.000 0.464 169 M N 0.682 120.281 119.600 -0.001 0.000 2.419 169 M HA 0.269 4.748 4.480 -0.003 0.000 0.264 169 M C 1.284 177.573 176.300 -0.019 0.000 1.082 169 M CA 1.521 56.812 55.300 -0.015 0.000 1.119 169 M CB -1.497 31.080 32.600 -0.039 0.000 1.398 169 M HN 0.650 nan 8.290 nan 0.000 0.453 170 G N 0.645 109.438 108.800 -0.011 0.000 2.698 170 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.233 170 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.233 170 G C -0.503 174.386 174.900 -0.019 0.000 1.352 170 G CA -0.162 44.932 45.100 -0.010 0.000 0.879 170 G HN 0.350 nan 8.290 nan 0.000 0.567 171 T N -0.019 114.526 114.554 -0.016 0.000 2.937 171 T HA 0.536 4.884 4.350 -0.003 0.000 0.297 171 T C 0.117 174.808 174.700 -0.015 0.000 0.991 171 T CA -0.264 61.828 62.100 -0.014 0.000 0.990 171 T CB 1.892 70.759 68.868 -0.001 0.000 0.991 171 T HN 1.013 nan 8.240 nan 0.000 0.440 172 V N 4.611 124.514 119.914 -0.018 0.000 2.572 172 V HA 0.526 4.644 4.120 -0.003 0.000 0.291 172 V C 0.927 177.049 176.094 0.047 0.000 1.039 172 V CA -0.042 62.247 62.300 -0.018 0.000 1.055 172 V CB 0.623 32.436 31.823 -0.016 0.000 0.969 172 V HN 1.149 nan 8.190 nan 0.000 0.482 173 T N 1.097 115.688 114.554 0.061 0.000 2.804 173 T HA 0.542 4.891 4.350 -0.003 0.000 0.290 173 T C 1.216 176.053 174.700 0.228 0.000 1.099 173 T CA -0.038 62.133 62.100 0.118 0.000 1.011 173 T CB 1.466 70.377 68.868 0.071 0.000 1.291 173 T HN 0.635 nan 8.240 nan 0.000 0.523 174 G N -0.067 108.862 108.800 0.215 0.000 2.469 174 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 174 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 174 G C 1.446 176.486 174.900 0.232 0.000 1.136 174 G CA 0.922 46.173 45.100 0.252 0.000 0.759 174 G HN 0.822 nan 8.290 nan 0.000 0.562 175 R N 0.026 120.609 120.500 0.137 0.000 2.091 175 R HA -0.120 4.218 4.340 -0.003 0.000 0.238 175 R C 2.665 179.005 176.300 0.066 0.000 1.136 175 R CA 1.961 58.120 56.100 0.098 0.000 0.959 175 R CB -0.766 29.573 30.300 0.064 0.000 0.856 175 R HN 0.366 nan 8.270 nan 0.000 0.437 176 T N 0.570 115.121 114.554 -0.005 0.000 2.721 176 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 176 T C 1.464 176.029 174.700 -0.225 0.000 1.038 176 T CA 1.848 63.844 62.100 -0.173 0.000 1.145 176 T CB -0.309 68.326 68.868 -0.390 0.000 0.858 176 T HN 0.204 nan 8.240 nan 0.000 0.459 177 F N 0.427 120.394 119.950 0.028 0.000 2.179 177 F HA 0.166 4.693 4.527 -0.001 0.000 0.292 177 F C 2.511 178.320 175.800 0.015 0.000 1.089 177 F CA 0.578 58.586 58.000 0.013 0.000 1.295 177 F CB -0.413 38.589 39.000 0.004 0.000 1.041 177 F HN 0.015 nan 8.300 nan 0.000 0.487 178 M N -0.219 119.519 119.600 0.230 0.000 2.200 178 M HA -0.131 4.348 4.480 -0.003 0.000 0.265 178 M C 2.109 178.548 176.300 0.232 0.000 1.066 178 M CA 1.386 56.817 55.300 0.219 0.000 1.127 178 M CB -1.180 31.553 32.600 0.222 0.000 1.379 178 M HN 0.239 nan 8.290 nan 0.000 0.420 179 E N 0.214 120.508 120.200 0.158 0.000 2.072 179 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 179 E C 2.105 178.766 176.600 0.102 0.000 0.982 179 E CA 1.170 57.651 56.400 0.135 0.000 0.803 179 E CB -0.119 29.633 29.700 0.087 0.000 0.755 179 E HN 0.484 nan 8.360 nan 0.000 0.453 180 G N 1.687 110.517 108.800 0.049 0.000 2.446 180 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 180 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 180 G C 1.494 176.405 174.900 0.017 0.000 1.168 180 G CA 1.001 46.115 45.100 0.024 0.000 0.771 180 G HN 0.314 nan 8.290 nan 0.000 0.551 181 L N -0.212 120.992 121.223 -0.031 0.000 1.971 181 L HA 0.004 4.342 4.340 -0.003 0.000 0.215 181 L C 2.513 179.253 176.870 -0.217 0.000 1.072 181 L CA 1.919 56.644 54.840 -0.191 0.000 0.758 181 L CB -0.900 40.925 42.059 -0.390 0.000 0.889 181 L HN 0.192 nan 8.230 nan 0.000 0.433 182 F N -0.160 119.815 119.950 0.041 0.000 2.293 182 F HA 0.018 4.543 4.527 -0.003 0.000 0.297 182 F C 2.346 178.142 175.800 -0.008 0.000 1.089 182 F CA 1.000 59.010 58.000 0.016 0.000 1.377 182 F CB -0.557 38.444 39.000 0.001 0.000 1.051 182 F HN 0.047 nan 8.300 nan 0.000 0.511 183 K N 0.084 120.579 120.400 0.157 0.000 2.288 183 K HA -0.028 4.290 4.320 -0.003 0.000 0.201 183 K C 2.403 179.042 176.600 0.065 0.000 1.048 183 K CA 0.887 57.219 56.287 0.076 0.000 0.956 183 K CB -0.666 31.877 32.500 0.071 0.000 0.746 183 K HN 0.349 nan 8.250 nan 0.000 0.461 184 G N 1.235 110.086 108.800 0.084 0.000 2.418 184 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 184 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 184 G C 1.567 176.528 174.900 0.102 0.000 1.158 184 G CA 0.725 45.891 45.100 0.109 0.000 0.771 184 G HN 0.080 nan 8.290 nan 0.000 0.545 185 V N 1.516 121.482 119.914 0.087 0.000 2.270 185 V HA -0.027 4.092 4.120 -0.003 0.000 0.245 185 V C 3.176 179.356 176.094 0.144 0.000 1.043 185 V CA 1.934 64.309 62.300 0.124 0.000 1.014 185 V CB -1.200 30.732 31.823 0.183 0.000 0.645 185 V HN 0.426 nan 8.190 nan 0.000 0.447 186 G N -0.430 108.390 108.800 0.033 0.000 2.442 186 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.219 186 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.219 186 G C 1.439 176.268 174.900 -0.118 0.000 1.141 186 G CA 0.678 45.695 45.100 -0.138 0.000 0.763 186 G HN 0.473 nan 8.290 nan 0.000 0.554 187 E N 0.317 120.419 120.200 -0.164 0.000 2.418 187 E HA -0.001 4.347 4.350 -0.003 0.000 0.197 187 E C 2.690 178.861 176.600 -0.716 0.000 1.026 187 E CA 0.044 56.180 56.400 -0.441 0.000 0.862 187 E CB 0.003 29.451 29.700 -0.419 0.000 0.799 187 E HN 0.329 nan 8.360 nan 0.000 0.518 188 V N 0.820 120.527 119.914 -0.345 0.000 2.453 188 V HA -0.208 3.910 4.120 -0.003 0.000 0.252 188 V C 1.910 177.605 176.094 -0.664 0.000 1.068 188 V CA 1.486 63.557 62.300 -0.382 0.000 1.070 188 V CB -0.332 31.336 31.823 -0.257 0.000 0.664 188 V HN 0.304 nan 8.190 nan 0.000 0.461 189 M N -1.361 117.923 119.600 -0.527 0.000 2.685 189 M HA 0.326 4.805 4.480 -0.003 0.000 0.355 189 M C -0.235 175.809 176.300 -0.427 0.000 1.197 189 M CA -0.230 54.775 55.300 -0.492 0.000 0.947 189 M CB 0.690 33.161 32.600 -0.215 0.000 1.346 189 M HN 0.268 nan 8.290 nan 0.000 0.516 190 F N 0.105 119.727 119.950 -0.547 0.000 3.080 190 F HA -0.235 4.290 4.527 -0.003 0.000 0.292 190 F C 0.029 175.489 175.800 -0.567 0.000 0.891 190 F CA 0.359 57.804 58.000 -0.925 0.000 1.086 190 F CB -2.164 36.003 39.000 -1.388 0.000 1.095 190 F HN 0.327 nan 8.300 nan 0.000 0.633 191 Q N 0.920 120.582 119.800 -0.229 0.000 2.462 191 Q HA 0.226 4.564 4.340 -0.003 0.000 0.247 191 Q C -0.014 175.936 176.000 -0.083 0.000 1.044 191 Q CA -0.309 55.426 55.803 -0.113 0.000 0.803 191 Q CB 1.216 29.850 28.738 -0.174 0.000 1.190 191 Q HN 0.305 nan 8.270 nan 0.000 0.507 192 D N 2.968 123.380 120.400 0.020 0.000 2.671 192 D HA 0.004 4.642 4.640 -0.003 0.000 0.228 192 D C -0.679 175.633 176.300 0.021 0.000 1.102 192 D CA 0.265 54.292 54.000 0.045 0.000 1.044 192 D CB -0.079 40.790 40.800 0.116 0.000 1.113 192 D HN 0.178 nan 8.370 nan 0.000 0.480 193 N N 2.590 121.282 118.700 -0.014 0.000 2.537 193 N HA 0.098 4.836 4.740 -0.003 0.000 0.281 193 N C 0.699 176.194 175.510 -0.026 0.000 1.097 193 N CA -0.485 52.563 53.050 -0.003 0.000 0.964 193 N CB 1.121 39.613 38.487 0.010 0.000 1.588 193 N HN 0.094 nan 8.380 nan 0.000 0.511 194 I N 1.958 122.533 120.570 0.009 0.000 2.179 194 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 194 I C 1.978 178.019 176.117 -0.128 0.000 1.088 194 I CA 1.064 62.364 61.300 0.001 0.000 1.357 194 I CB 0.160 38.169 38.000 0.017 0.000 1.051 194 I HN 0.365 nan 8.210 nan 0.000 0.409 195 V N 0.448 120.290 119.914 -0.120 0.000 2.343 195 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 195 V C 2.496 178.410 176.094 -0.299 0.000 1.051 195 V CA 2.440 64.594 62.300 -0.242 0.000 1.036 195 V CB -1.067 30.601 31.823 -0.259 0.000 0.654 195 V HN 0.471 nan 8.190 nan 0.000 0.451 196 T N 0.613 115.027 114.554 -0.234 0.000 2.665 196 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 196 T C 1.968 176.284 174.700 -0.640 0.000 1.035 196 T CA 1.763 63.607 62.100 -0.427 0.000 1.151 196 T CB -0.862 67.736 68.868 -0.451 0.000 0.862 196 T HN 0.631 nan 8.240 nan 0.000 0.438 197 G N 0.997 109.551 108.800 -0.410 0.000 2.469 197 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.219 197 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.219 197 G C 1.698 176.642 174.900 0.073 0.000 1.150 197 G CA 1.166 46.188 45.100 -0.130 0.000 0.763 197 G HN 0.463 nan 8.290 nan 0.000 0.561 198 V N 1.026 120.871 119.914 -0.114 0.000 2.307 198 V HA -0.107 4.011 4.120 -0.003 0.000 0.245 198 V C 2.777 178.867 176.094 -0.007 0.000 1.045 198 V CA 1.462 63.673 62.300 -0.149 0.000 1.024 198 V CB -0.432 31.114 31.823 -0.462 0.000 0.651 198 V HN 0.393 nan 8.190 nan 0.000 0.449 199 I N -0.611 119.922 120.570 -0.062 0.000 2.185 199 I HA -0.295 3.873 4.170 -0.003 0.000 0.246 199 I C 2.391 178.700 176.117 0.320 0.000 1.088 199 I CA 1.770 63.105 61.300 0.059 0.000 1.347 199 I CB -0.451 37.547 38.000 -0.003 0.000 1.041 199 I HN 0.214 nan 8.210 nan 0.000 0.415 200 F N 0.306 120.345 119.950 0.149 0.000 2.134 200 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 200 F C 2.501 178.475 175.800 0.290 0.000 1.097 200 F CA 1.016 59.191 58.000 0.291 0.000 1.264 200 F CB -1.343 37.700 39.000 0.071 0.000 1.001 200 F HN -0.122 nan 8.300 nan 0.000 0.479 201 V N -0.647 119.499 119.914 0.386 0.000 2.295 201 V HA -0.261 3.858 4.120 -0.003 0.000 0.246 201 V C 2.480 178.684 176.094 0.183 0.000 1.049 201 V CA 1.366 63.826 62.300 0.267 0.000 1.024 201 V CB -0.905 31.081 31.823 0.272 0.000 0.648 201 V HN 0.118 nan 8.190 nan 0.000 0.447 202 V N 0.353 120.358 119.914 0.151 0.000 2.287 202 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 202 V C 2.737 178.859 176.094 0.045 0.000 1.053 202 V CA 2.152 64.499 62.300 0.080 0.000 1.027 202 V CB -1.198 30.653 31.823 0.048 0.000 0.646 202 V HN 0.571 nan 8.190 nan 0.000 0.447 203 A N -0.033 122.823 122.820 0.060 0.000 1.883 203 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 203 A C 2.160 179.628 177.584 -0.193 0.000 1.186 203 A CA 2.281 54.250 52.037 -0.113 0.000 0.624 203 A CB -0.612 18.241 19.000 -0.245 0.000 0.822 203 A HN 0.530 nan 8.150 nan 0.000 0.444 204 I N -0.926 119.607 120.570 -0.061 0.000 2.179 204 I HA -0.237 3.932 4.170 -0.003 0.000 0.242 204 I C 2.369 178.476 176.117 -0.017 0.000 1.088 204 I CA 1.226 62.507 61.300 -0.031 0.000 1.357 204 I CB -0.355 37.706 38.000 0.102 0.000 1.051 204 I HN 0.383 nan 8.210 nan 0.000 0.409 205 L N 0.536 121.770 121.223 0.019 0.000 2.137 205 L HA -0.216 4.123 4.340 -0.003 0.000 0.213 205 L C 2.389 179.251 176.870 -0.015 0.000 1.085 205 L CA 1.729 56.579 54.840 0.015 0.000 0.760 205 L CB -0.451 41.628 42.059 0.032 0.000 0.893 205 L HN 0.011 nan 8.230 nan 0.000 0.434 206 V N -0.156 119.732 119.914 -0.042 0.000 2.343 206 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 206 V C 2.396 178.454 176.094 -0.061 0.000 1.051 206 V CA 2.086 64.352 62.300 -0.056 0.000 1.036 206 V CB -0.819 30.955 31.823 -0.081 0.000 0.654 206 V HN 0.605 nan 8.190 nan 0.000 0.451 207 N N -0.622 118.031 118.700 -0.079 0.000 2.290 207 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 207 N C 0.576 176.058 175.510 -0.046 0.000 1.016 207 N CA 1.088 54.094 53.050 -0.073 0.000 0.871 207 N CB 0.398 38.824 38.487 -0.103 0.000 0.987 207 N HN 0.406 nan 8.380 nan 0.000 0.431 208 S N -0.634 115.049 115.700 -0.029 0.000 2.616 208 S HA 0.277 4.745 4.470 -0.003 0.000 0.276 208 S C 0.207 174.819 174.600 0.021 0.000 1.159 208 S CA -0.813 57.383 58.200 -0.007 0.000 1.000 208 S CB 0.877 64.070 63.200 -0.013 0.000 1.117 208 S HN 0.260 nan 8.310 nan 0.000 0.464 209 R N 3.704 124.220 120.500 0.027 0.000 2.075 209 R HA 0.020 4.358 4.340 -0.003 0.000 0.232 209 R C 1.555 177.901 176.300 0.076 0.000 1.126 209 R CA 1.834 57.960 56.100 0.043 0.000 0.963 209 R CB -0.430 29.888 30.300 0.030 0.000 0.858 209 R HN 0.858 nan 8.270 nan 0.000 0.435 210 I N 0.564 121.190 120.570 0.094 0.000 2.208 210 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 210 I C 2.303 178.584 176.117 0.272 0.000 1.097 210 I CA 1.335 62.745 61.300 0.185 0.000 1.363 210 I CB -0.268 37.834 38.000 0.169 0.000 1.051 210 I HN 0.134 nan 8.210 nan 0.000 0.413 211 S N 0.432 116.221 115.700 0.148 0.000 2.402 211 S HA -0.091 4.378 4.470 -0.003 0.000 0.229 211 S C 2.204 176.904 174.600 0.167 0.000 1.021 211 S CA 1.182 59.466 58.200 0.140 0.000 0.974 211 S CB -0.217 63.013 63.200 0.050 0.000 0.800 211 S HN 0.545 nan 8.310 nan 0.000 0.484 212 A N 0.894 123.791 122.820 0.128 0.000 1.930 212 A HA 0.042 4.360 4.320 -0.003 0.000 0.217 212 A C 2.068 179.718 177.584 0.111 0.000 1.175 212 A CA 0.980 53.086 52.037 0.116 0.000 0.627 212 A CB -0.581 18.472 19.000 0.089 0.000 0.815 212 A HN 0.418 nan 8.150 nan 0.000 0.443 213 L N -1.794 119.490 121.223 0.103 0.000 2.046 213 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 213 L C 2.234 179.097 176.870 -0.012 0.000 1.077 213 L CA 1.675 56.530 54.840 0.025 0.000 0.747 213 L CB -0.420 41.626 42.059 -0.022 0.000 0.896 213 L HN 0.417 nan 8.230 nan 0.000 0.432 214 F N -1.015 118.964 119.950 0.049 0.000 2.234 214 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 214 F C 2.387 178.203 175.800 0.028 0.000 1.087 214 F CA 0.951 58.982 58.000 0.052 0.000 1.340 214 F CB -0.722 38.309 39.000 0.052 0.000 1.031 214 F HN 0.127 nan 8.300 nan 0.000 0.500 215 A N -0.121 122.814 122.820 0.192 0.000 1.883 215 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 215 A C 2.359 179.977 177.584 0.056 0.000 1.186 215 A CA 2.153 54.258 52.037 0.114 0.000 0.624 215 A CB -1.224 17.849 19.000 0.122 0.000 0.822 215 A HN 0.160 nan 8.150 nan 0.000 0.444 216 V N 0.160 120.091 119.914 0.027 0.000 2.307 216 V HA -0.260 3.858 4.120 -0.003 0.000 0.245 216 V C 2.445 178.505 176.094 -0.057 0.000 1.045 216 V CA 1.991 64.266 62.300 -0.042 0.000 1.024 216 V CB -0.708 31.083 31.823 -0.052 0.000 0.651 216 V HN 0.572 nan 8.190 nan 0.000 0.449 217 I N 0.744 121.276 120.570 -0.062 0.000 2.118 217 I HA -0.229 3.939 4.170 -0.003 0.000 0.241 217 I C 2.638 178.740 176.117 -0.025 0.000 1.070 217 I CA 1.947 63.205 61.300 -0.071 0.000 1.327 217 I CB -1.056 36.845 38.000 -0.165 0.000 1.034 217 I HN 0.420 nan 8.210 nan 0.000 0.405 218 G N -0.488 108.321 108.800 0.015 0.000 2.446 218 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.217 218 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.217 218 G C 1.777 176.677 174.900 0.000 0.000 1.168 218 G CA 1.134 46.245 45.100 0.018 0.000 0.771 218 G HN 0.389 nan 8.290 nan 0.000 0.551 219 S N -0.140 115.557 115.700 -0.004 0.000 2.359 219 S HA -0.046 4.422 4.470 -0.003 0.000 0.224 219 S C 2.447 177.047 174.600 -0.000 0.000 1.035 219 S CA 1.291 59.489 58.200 -0.005 0.000 1.018 219 S CB -0.286 62.896 63.200 -0.031 0.000 0.876 219 S HN 0.320 nan 8.310 nan 0.000 0.448 220 L N 0.799 122.015 121.223 -0.012 0.000 2.017 220 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 220 L C 2.467 179.354 176.870 0.028 0.000 1.073 220 L CA 1.168 56.018 54.840 0.016 0.000 0.745 220 L CB -0.478 41.580 42.059 -0.001 0.000 0.894 220 L HN 0.209 nan 8.230 nan 0.000 0.432 221 V N -0.250 119.667 119.914 0.006 0.000 2.407 221 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 221 V C 2.511 178.608 176.094 0.004 0.000 1.055 221 V CA 1.912 64.211 62.300 -0.002 0.000 1.049 221 V CB -1.208 30.598 31.823 -0.028 0.000 0.662 221 V HN 0.607 nan 8.190 nan 0.000 0.455 222 G N -0.541 108.267 108.800 0.013 0.000 2.421 222 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.216 222 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.216 222 G C 1.638 176.571 174.900 0.055 0.000 1.171 222 G CA 1.038 46.161 45.100 0.039 0.000 0.775 222 G HN 0.448 nan 8.290 nan 0.000 0.543 223 L N -0.124 121.128 121.223 0.049 0.000 1.971 223 L HA -0.166 4.173 4.340 -0.003 0.000 0.215 223 L C 2.810 179.674 176.870 -0.010 0.000 1.072 223 L CA 1.798 56.651 54.840 0.023 0.000 0.758 223 L CB -0.369 41.702 42.059 0.020 0.000 0.889 223 L HN 0.289 nan 8.230 nan 0.000 0.433 224 C N -1.040 118.282 119.300 0.037 0.000 2.464 224 C HA -0.079 4.379 4.460 -0.003 0.000 0.278 224 C C 2.718 177.712 174.990 0.007 0.000 1.375 224 C CA 1.130 60.182 59.018 0.056 0.000 1.761 224 C CB -0.723 27.094 27.740 0.129 0.000 1.944 224 C HN 0.620 nan 8.230 nan 0.000 0.509 225 T N 1.065 115.612 114.554 -0.013 0.000 2.684 225 T HA -0.195 4.153 4.350 -0.003 0.000 0.267 225 T C 2.080 176.724 174.700 -0.094 0.000 1.036 225 T CA 1.871 63.948 62.100 -0.039 0.000 1.148 225 T CB -0.432 68.417 68.868 -0.031 0.000 0.863 225 T HN 0.638 nan 8.240 nan 0.000 0.436 226 A N 1.079 123.799 122.820 -0.167 0.000 1.908 226 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 226 A C 2.332 179.782 177.584 -0.224 0.000 1.181 226 A CA 1.321 53.135 52.037 -0.373 0.000 0.627 226 A CB -0.868 17.725 19.000 -0.679 0.000 0.818 226 A HN 0.489 nan 8.150 nan 0.000 0.445 227 L N -0.763 120.387 121.223 -0.121 0.000 1.994 227 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 227 L C 2.518 179.420 176.870 0.052 0.000 1.071 227 L CA 1.464 56.278 54.840 -0.043 0.000 0.745 227 L CB -0.597 41.446 42.059 -0.026 0.000 0.892 227 L HN 0.361 nan 8.230 nan 0.000 0.431 228 I N -0.536 120.057 120.570 0.037 0.000 2.248 228 I HA -0.312 3.856 4.170 -0.003 0.000 0.248 228 I C 2.161 178.288 176.117 0.016 0.000 1.107 228 I CA 1.207 62.537 61.300 0.050 0.000 1.373 228 I CB -0.166 37.838 38.000 0.007 0.000 1.055 228 I HN 0.319 nan 8.210 nan 0.000 0.418 229 M N -0.421 119.160 119.600 -0.031 0.000 2.628 229 M HA 0.009 4.487 4.480 -0.003 0.000 0.232 229 M C 0.172 176.472 176.300 -0.000 0.000 1.128 229 M CA 0.623 55.874 55.300 -0.081 0.000 1.040 229 M CB -1.376 31.162 32.600 -0.104 0.000 1.608 229 M HN 0.245 nan 8.290 nan 0.000 0.507 230 H N -1.062 117.955 119.070 -0.088 0.000 2.839 230 H HA -0.114 4.440 4.556 -0.003 0.000 0.298 230 H C 0.650 175.928 175.328 -0.083 0.000 1.224 230 H CA 0.352 56.358 56.048 -0.070 0.000 1.144 230 H CB -2.229 27.509 29.762 -0.041 0.000 1.372 230 H HN 0.364 nan 8.280 nan 0.000 0.408 231 S N 1.078 116.750 115.700 -0.047 0.000 2.558 231 S HA 0.217 4.685 4.470 -0.003 0.000 0.288 231 S C -1.821 172.758 174.600 -0.034 0.000 1.318 231 S CA -0.905 57.241 58.200 -0.090 0.000 1.056 231 S CB 0.738 63.755 63.200 -0.305 0.000 0.853 231 S HN 0.165 nan 8.310 nan 0.000 0.505 232 P HA 0.080 nan 4.420 nan 0.000 0.268 232 P C 0.832 178.138 177.300 0.009 0.000 1.208 232 P CA -0.198 62.910 63.100 0.013 0.000 0.777 232 P CB 0.386 32.112 31.700 0.045 0.000 0.875 233 E N 1.222 121.415 120.200 -0.012 0.000 2.110 233 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 233 E C 1.274 177.882 176.600 0.012 0.000 0.988 233 E CA 1.722 58.106 56.400 -0.026 0.000 0.804 233 E CB -0.362 29.312 29.700 -0.043 0.000 0.745 233 E HN 0.369 nan 8.360 nan 0.000 0.458 234 T N 1.407 115.983 114.554 0.038 0.000 2.635 234 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 234 T C -1.026 173.731 174.700 0.094 0.000 1.040 234 T CA 2.198 64.333 62.100 0.058 0.000 1.156 234 T CB -1.119 67.785 68.868 0.059 0.000 0.863 234 T HN 0.265 nan 8.240 nan 0.000 0.430 235 P HA 0.003 nan 4.420 nan 0.000 0.217 235 P C 1.661 179.109 177.300 0.246 0.000 1.150 235 P CA 0.575 63.803 63.100 0.214 0.000 0.832 235 P CB -0.264 31.636 31.700 0.333 0.000 0.787 236 V N 0.536 120.574 119.914 0.207 0.000 2.237 236 V HA -0.251 3.867 4.120 -0.003 0.000 0.245 236 V C 2.728 178.855 176.094 0.055 0.000 1.046 236 V CA 2.060 64.439 62.300 0.132 0.000 1.007 236 V CB -1.132 30.685 31.823 -0.010 0.000 0.638 236 V HN 0.059 nan 8.190 nan 0.000 0.445 237 R N -0.018 120.488 120.500 0.011 0.000 2.119 237 R HA -0.189 4.149 4.340 -0.003 0.000 0.246 237 R C 2.074 178.406 176.300 0.053 0.000 1.146 237 R CA 1.799 57.902 56.100 0.005 0.000 0.962 237 R CB -0.362 29.939 30.300 0.000 0.000 0.863 237 R HN 0.488 nan 8.270 nan 0.000 0.442 238 L N -0.108 121.164 121.223 0.082 0.000 2.622 238 L HA 0.101 4.439 4.340 -0.003 0.000 0.233 238 L C 1.225 178.164 176.870 0.114 0.000 1.156 238 L CA 0.636 55.534 54.840 0.097 0.000 0.866 238 L CB 0.010 42.134 42.059 0.109 0.000 0.980 238 L HN 0.636 nan 8.230 nan 0.000 0.448 239 G N -0.047 108.830 108.800 0.129 0.000 2.160 239 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.251 239 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.251 239 G C 0.754 175.807 174.900 0.254 0.000 1.008 239 G CA 0.335 45.528 45.100 0.155 0.000 0.724 239 G HN 0.364 nan 8.290 nan 0.000 0.514 240 L N -1.790 119.576 121.223 0.240 0.000 2.395 240 L HA 0.149 4.487 4.340 -0.003 0.000 0.218 240 L C 2.086 178.936 176.870 -0.033 0.000 1.130 240 L CA 0.768 55.768 54.840 0.267 0.000 0.826 240 L CB -0.107 42.040 42.059 0.146 0.000 0.941 240 L HN 0.330 nan 8.230 nan 0.000 0.451 241 Y N -0.842 119.525 120.300 0.112 0.000 2.458 241 Y HA 0.193 4.742 4.550 -0.003 0.000 0.256 241 Y C 2.118 177.992 175.900 -0.043 0.000 1.159 241 Y CA 0.207 58.305 58.100 -0.003 0.000 1.261 241 Y CB 0.277 38.742 38.460 0.010 0.000 1.119 241 Y HN 0.000 nan 8.280 nan 0.000 0.524 242 G N -0.280 108.593 108.800 0.121 0.000 2.510 242 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.212 242 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.212 242 G C 1.459 176.364 174.900 0.008 0.000 1.151 242 G CA 0.597 45.738 45.100 0.068 0.000 0.817 242 G HN 0.436 nan 8.290 nan 0.000 0.534 243 F N 1.667 121.597 119.950 -0.034 0.000 2.186 243 F HA 0.067 4.592 4.527 -0.003 0.000 0.299 243 F C 2.093 177.826 175.800 -0.111 0.000 1.090 243 F CA 1.098 59.042 58.000 -0.093 0.000 1.307 243 F CB -0.748 38.164 39.000 -0.146 0.000 1.019 243 F HN -0.039 nan 8.300 nan 0.000 0.489 244 N N 0.703 118.996 118.700 -0.678 0.000 2.166 244 N HA -0.156 4.583 4.740 -0.003 0.000 0.186 244 N C 1.936 177.349 175.510 -0.161 0.000 1.019 244 N CA 1.598 54.445 53.050 -0.339 0.000 0.856 244 N CB -0.412 37.886 38.487 -0.315 0.000 0.993 244 N HN 0.363 nan 8.380 nan 0.000 0.426 245 S N 0.432 116.050 115.700 -0.136 0.000 2.428 245 S HA -0.007 4.461 4.470 -0.003 0.000 0.230 245 S C 2.236 176.805 174.600 -0.052 0.000 1.014 245 S CA 0.257 58.417 58.200 -0.066 0.000 0.957 245 S CB 0.032 63.209 63.200 -0.039 0.000 0.784 245 S HN 0.080 nan 8.310 nan 0.000 0.499 246 V N 2.175 122.051 119.914 -0.063 0.000 2.261 246 V HA -0.159 3.960 4.120 -0.003 0.000 0.246 246 V C 2.181 178.221 176.094 -0.090 0.000 1.047 246 V CA 1.564 63.841 62.300 -0.038 0.000 1.015 246 V CB -0.658 31.154 31.823 -0.018 0.000 0.642 246 V HN 0.432 nan 8.190 nan 0.000 0.446 247 L N -0.785 120.282 121.223 -0.261 0.000 2.012 247 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 247 L C 2.695 179.390 176.870 -0.293 0.000 1.073 247 L CA 1.746 56.280 54.840 -0.510 0.000 0.748 247 L CB -0.815 40.396 42.059 -1.414 0.000 0.891 247 L HN 0.405 nan 8.230 nan 0.000 0.431 248 C N 0.065 119.302 119.300 -0.106 0.000 2.401 248 C HA -0.157 4.302 4.460 -0.003 0.000 0.276 248 C C 2.905 177.910 174.990 0.026 0.000 1.233 248 C CA 0.977 60.059 59.018 0.107 0.000 1.753 248 C CB -1.651 26.111 27.740 0.036 0.000 2.029 248 C HN 0.726 nan 8.230 nan 0.000 0.478 249 G N 0.202 109.024 108.800 0.035 0.000 2.402 249 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.216 249 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.216 249 G C 1.467 176.407 174.900 0.066 0.000 1.162 249 G CA 0.756 45.946 45.100 0.151 0.000 0.777 249 G HN 0.546 nan 8.290 nan 0.000 0.539 250 I N 1.245 121.832 120.570 0.029 0.000 2.252 250 I HA -0.102 4.066 4.170 -0.003 0.000 0.245 250 I C 3.258 179.230 176.117 -0.242 0.000 1.102 250 I CA 0.885 62.161 61.300 -0.039 0.000 1.385 250 I CB -0.168 37.880 38.000 0.080 0.000 1.064 250 I HN 0.238 nan 8.210 nan 0.000 0.414 251 A N 0.816 123.473 122.820 -0.271 0.000 1.873 251 A HA -0.158 4.160 4.320 -0.003 0.000 0.215 251 A C 2.281 179.849 177.584 -0.025 0.000 1.186 251 A CA 1.393 53.233 52.037 -0.327 0.000 0.616 251 A CB -0.349 18.576 19.000 -0.125 0.000 0.823 251 A HN 0.271 nan 8.150 nan 0.000 0.442 252 M N -0.293 119.314 119.600 0.011 0.000 2.419 252 M HA 0.033 4.512 4.480 -0.003 0.000 0.264 252 M C 1.479 177.710 176.300 -0.116 0.000 1.082 252 M CA 0.783 56.143 55.300 0.100 0.000 1.119 252 M CB -1.204 31.388 32.600 -0.013 0.000 1.398 252 M HN 0.398 nan 8.290 nan 0.000 0.453 253 G N 0.134 108.630 108.800 -0.507 0.000 3.343 253 G HA2 0.408 4.366 3.960 -0.003 0.000 0.264 253 G HA3 0.408 4.366 3.960 -0.003 0.000 0.264 253 G C 1.038 175.476 174.900 -0.770 0.000 0.884 253 G CA 0.309 44.633 45.100 -1.293 0.000 1.916 253 G HN 0.641 nan 8.290 nan 0.000 0.618 254 G N 0.498 109.100 108.800 -0.331 0.000 2.195 254 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.246 254 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.246 254 G C 1.259 175.998 174.900 -0.267 0.000 0.984 254 G CA 0.407 45.386 45.100 -0.202 0.000 0.633 254 G HN 0.512 nan 8.290 nan 0.000 0.525 255 I N -0.693 119.645 120.570 -0.386 0.000 2.385 255 I HA 0.181 4.349 4.170 -0.003 0.000 0.244 255 I C 2.063 177.729 176.117 -0.751 0.000 1.089 255 I CA 1.139 62.069 61.300 -0.616 0.000 1.410 255 I CB -0.242 37.235 38.000 -0.871 0.000 1.117 255 I HN 0.106 nan 8.210 nan 0.000 0.429 256 F N -0.258 119.501 119.950 -0.317 0.000 2.749 256 F HA 0.256 4.781 4.527 -0.003 0.000 0.300 256 F C 0.094 175.392 175.800 -0.837 0.000 1.103 256 F CA -0.086 57.613 58.000 -0.503 0.000 1.342 256 F CB 0.068 38.803 39.000 -0.442 0.000 1.098 256 F HN -0.197 nan 8.300 nan 0.000 0.586 257 F N -1.862 118.028 119.950 -0.100 0.000 2.556 257 F HA 0.408 4.933 4.527 -0.003 0.000 0.314 257 F C -0.580 175.109 175.800 -0.185 0.000 1.106 257 F CA -1.812 56.126 58.000 -0.104 0.000 0.911 257 F CB 0.705 39.741 39.000 0.061 0.000 1.190 257 F HN -0.324 nan 8.300 nan 0.000 0.448 258 Y N 3.118 123.507 120.300 0.149 0.000 2.650 258 Y HA 0.124 4.672 4.550 -0.003 0.000 0.331 258 Y C 0.309 176.274 175.900 0.108 0.000 1.165 258 Y CA -0.108 58.041 58.100 0.083 0.000 1.473 258 Y CB 0.074 38.572 38.460 0.064 0.000 1.224 258 Y HN 0.380 nan 8.280 nan 0.000 0.533 259 L N 6.249 127.599 121.223 0.211 0.000 2.500 259 L HA 0.135 4.474 4.340 -0.003 0.000 0.272 259 L C -0.345 176.635 176.870 0.184 0.000 1.149 259 L CA 0.254 55.203 54.840 0.181 0.000 0.897 259 L CB -0.633 41.510 42.059 0.140 0.000 1.178 259 L HN 0.904 nan 8.230 nan 0.000 0.473 260 N N 2.823 121.640 118.700 0.196 0.000 3.204 260 N HA 0.237 4.976 4.740 -0.003 0.000 0.285 260 N C 0.405 176.033 175.510 0.196 0.000 1.536 260 N CA -0.608 52.534 53.050 0.154 0.000 0.832 260 N CB 0.064 38.624 38.487 0.121 0.000 1.645 260 N HN 0.304 nan 8.380 nan 0.000 0.586 261 I N 0.252 120.911 120.570 0.149 0.000 2.208 261 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 261 I C 1.981 178.237 176.117 0.232 0.000 1.097 261 I CA 1.626 63.039 61.300 0.188 0.000 1.363 261 I CB -0.193 37.873 38.000 0.110 0.000 1.051 261 I HN 0.555 nan 8.210 nan 0.000 0.413 262 R N -0.481 120.110 120.500 0.152 0.000 2.073 262 R HA -0.089 4.250 4.340 -0.003 0.000 0.229 262 R C 2.218 178.587 176.300 0.116 0.000 1.120 262 R CA 1.913 58.076 56.100 0.104 0.000 0.967 262 R CB -0.875 29.450 30.300 0.042 0.000 0.862 262 R HN 0.571 nan 8.270 nan 0.000 0.436 263 T N -1.286 113.351 114.554 0.140 0.000 2.995 263 T HA -0.093 4.255 4.350 -0.003 0.000 0.269 263 T C 1.603 176.440 174.700 0.229 0.000 1.091 263 T CA 0.551 62.732 62.100 0.136 0.000 1.128 263 T CB -0.260 68.708 68.868 0.166 0.000 0.891 263 T HN 0.150 nan 8.240 nan 0.000 0.492 264 F N 2.086 122.130 119.950 0.156 0.000 2.113 264 F HA 0.194 4.719 4.527 -0.003 0.000 0.297 264 F C 1.847 177.749 175.800 0.170 0.000 1.103 264 F CA 0.772 58.900 58.000 0.213 0.000 1.248 264 F CB -0.464 38.654 39.000 0.198 0.000 0.999 264 F HN 0.078 nan 8.300 nan 0.000 0.475 265 L N -1.215 119.998 121.223 -0.017 0.000 2.093 265 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 265 L C 2.372 179.220 176.870 -0.037 0.000 1.085 265 L CA 1.500 56.274 54.840 -0.109 0.000 0.755 265 L CB -0.994 41.091 42.059 0.043 0.000 0.904 265 L HN 0.216 nan 8.230 nan 0.000 0.435 266 Y N 0.607 120.853 120.300 -0.091 0.000 2.128 266 Y HA -0.348 4.200 4.550 -0.003 0.000 0.284 266 Y C 2.596 178.414 175.900 -0.136 0.000 1.154 266 Y CA 1.482 59.557 58.100 -0.042 0.000 1.149 266 Y CB -0.075 38.327 38.460 -0.097 0.000 0.976 266 Y HN 0.149 nan 8.280 nan 0.000 0.505 267 A N -0.203 122.566 122.820 -0.084 0.000 1.917 267 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 267 A C 2.061 179.482 177.584 -0.273 0.000 1.182 267 A CA 1.905 53.832 52.037 -0.183 0.000 0.633 267 A CB -1.086 17.923 19.000 0.015 0.000 0.819 267 A HN 0.497 nan 8.150 nan 0.000 0.448 268 L N -0.215 120.817 121.223 -0.318 0.000 2.056 268 L HA -0.004 4.334 4.340 -0.003 0.000 0.207 268 L C 2.626 179.353 176.870 -0.238 0.000 1.078 268 L CA 1.979 56.635 54.840 -0.308 0.000 0.749 268 L CB -1.323 40.501 42.059 -0.391 0.000 0.901 268 L HN 0.367 nan 8.230 nan 0.000 0.433 269 G N -1.634 107.040 108.800 -0.210 0.000 2.440 269 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.218 269 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.218 269 G C 1.895 176.591 174.900 -0.339 0.000 1.154 269 G CA 1.052 46.071 45.100 -0.135 0.000 0.767 269 G HN 0.535 nan 8.290 nan 0.000 0.552 270 C N 0.405 119.199 119.300 -0.843 0.000 2.440 270 C HA 0.115 4.573 4.460 -0.003 0.000 0.278 270 C C 2.986 177.702 174.990 -0.457 0.000 1.295 270 C CA 1.338 59.678 59.018 -1.131 0.000 1.738 270 C CB -0.883 25.944 27.740 -1.522 0.000 1.987 270 C HN 0.483 nan 8.230 nan 0.000 0.492 271 M N -0.023 119.397 119.600 -0.300 0.000 2.132 271 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 271 M C 2.120 178.356 176.300 -0.106 0.000 1.065 271 M CA 1.568 56.779 55.300 -0.149 0.000 1.122 271 M CB -0.489 32.052 32.600 -0.098 0.000 1.365 271 M HN 0.281 nan 8.290 nan 0.000 0.411 272 V N 0.924 120.771 119.914 -0.112 0.000 2.295 272 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 272 V C 2.273 178.342 176.094 -0.041 0.000 1.049 272 V CA 1.736 63.998 62.300 -0.063 0.000 1.024 272 V CB -0.626 31.163 31.823 -0.058 0.000 0.648 272 V HN 0.458 nan 8.190 nan 0.000 0.447 273 L N 0.260 121.451 121.223 -0.053 0.000 2.201 273 L HA -0.023 4.315 4.340 -0.003 0.000 0.212 273 L C 2.600 179.473 176.870 0.005 0.000 1.105 273 L CA 1.355 56.191 54.840 -0.006 0.000 0.775 273 L CB -1.022 41.064 42.059 0.044 0.000 0.913 273 L HN 0.468 nan 8.230 nan 0.000 0.440 274 G N -0.200 108.584 108.800 -0.027 0.000 2.440 274 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.218 274 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.218 274 G C 1.770 176.688 174.900 0.031 0.000 1.154 274 G CA 0.844 45.947 45.100 0.005 0.000 0.767 274 G HN 0.461 nan 8.290 nan 0.000 0.552 275 A N 0.656 123.498 122.820 0.037 0.000 1.873 275 A HA 0.103 4.421 4.320 -0.003 0.000 0.215 275 A C 2.396 180.081 177.584 0.169 0.000 1.186 275 A CA 1.220 53.332 52.037 0.125 0.000 0.616 275 A CB -0.347 18.714 19.000 0.103 0.000 0.823 275 A HN 0.350 nan 8.150 nan 0.000 0.442 276 I N -0.012 120.605 120.570 0.079 0.000 2.163 276 I HA -0.296 3.873 4.170 -0.003 0.000 0.243 276 I C 2.893 179.050 176.117 0.066 0.000 1.085 276 I CA 1.184 62.520 61.300 0.060 0.000 1.347 276 I CB -0.237 37.770 38.000 0.013 0.000 1.044 276 I HN 0.339 nan 8.210 nan 0.000 0.408 277 A N -0.124 122.732 122.820 0.060 0.000 2.070 277 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 277 A C 2.331 180.018 177.584 0.171 0.000 1.159 277 A CA 2.186 54.257 52.037 0.056 0.000 0.656 277 A CB -0.980 18.111 19.000 0.152 0.000 0.800 277 A HN 0.408 nan 8.150 nan 0.000 0.453 278 T N -0.298 114.359 114.554 0.172 0.000 2.746 278 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 278 T C 1.987 176.789 174.700 0.170 0.000 1.039 278 T CA 1.486 63.672 62.100 0.143 0.000 1.142 278 T CB -0.545 68.303 68.868 -0.033 0.000 0.866 278 T HN 0.580 nan 8.240 nan 0.000 0.444 279 G N 1.050 110.004 108.800 0.257 0.000 2.402 279 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.216 279 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.216 279 G C 1.849 176.818 174.900 0.114 0.000 1.162 279 G CA 0.895 46.138 45.100 0.238 0.000 0.777 279 G HN 0.566 nan 8.290 nan 0.000 0.539 280 A N 0.494 123.326 122.820 0.020 0.000 1.883 280 A HA 0.059 4.377 4.320 -0.003 0.000 0.217 280 A C 2.144 179.663 177.584 -0.108 0.000 1.186 280 A CA 1.583 53.539 52.037 -0.134 0.000 0.624 280 A CB -0.560 18.224 19.000 -0.360 0.000 0.822 280 A HN 0.293 nan 8.150 nan 0.000 0.444 281 F N -0.237 119.805 119.950 0.152 0.000 2.367 281 F HA 0.001 4.526 4.527 -0.003 0.000 0.298 281 F C 2.842 178.727 175.800 0.142 0.000 1.094 281 F CA 0.901 59.014 58.000 0.188 0.000 1.409 281 F CB -0.509 38.684 39.000 0.322 0.000 1.064 281 F HN 0.272 nan 8.300 nan 0.000 0.528 282 S N -0.032 115.832 115.700 0.273 0.000 2.356 282 S HA -0.136 4.332 4.470 -0.003 0.000 0.223 282 S C 2.261 176.938 174.600 0.129 0.000 1.032 282 S CA 1.523 59.839 58.200 0.194 0.000 1.005 282 S CB -0.578 62.721 63.200 0.164 0.000 0.867 282 S HN 0.087 nan 8.310 nan 0.000 0.449 283 V N 1.983 121.960 119.914 0.104 0.000 2.261 283 V HA -0.132 3.986 4.120 -0.003 0.000 0.246 283 V C 2.492 178.610 176.094 0.040 0.000 1.047 283 V CA 1.896 64.232 62.300 0.060 0.000 1.015 283 V CB -0.821 31.026 31.823 0.039 0.000 0.642 283 V HN 0.527 nan 8.190 nan 0.000 0.446 284 L N -0.400 120.859 121.223 0.061 0.000 2.051 284 L HA -0.187 4.151 4.340 -0.003 0.000 0.214 284 L C 1.959 178.819 176.870 -0.015 0.000 1.076 284 L CA 2.059 56.929 54.840 0.050 0.000 0.758 284 L CB -0.407 41.740 42.059 0.146 0.000 0.890 284 L HN 0.259 nan 8.230 nan 0.000 0.433 285 L N -1.116 120.095 121.223 -0.019 0.000 2.592 285 L HA 0.064 4.402 4.340 -0.003 0.000 0.227 285 L C 2.229 179.032 176.870 -0.111 0.000 1.127 285 L CA 0.594 55.348 54.840 -0.143 0.000 0.884 285 L CB -0.398 41.556 42.059 -0.176 0.000 1.065 285 L HN 0.375 nan 8.230 nan 0.000 0.457 286 S N -0.113 115.562 115.700 -0.042 0.000 2.402 286 S HA -0.020 4.448 4.470 -0.003 0.000 0.229 286 S C -0.619 173.948 174.600 -0.055 0.000 1.021 286 S CA 0.406 58.593 58.200 -0.022 0.000 0.974 286 S CB -1.418 61.791 63.200 0.016 0.000 0.800 286 S HN 0.204 nan 8.310 nan 0.000 0.484 287 P HA 0.005 nan 4.420 nan 0.000 0.221 287 P C 1.295 178.505 177.300 -0.150 0.000 1.145 287 P CA 0.929 63.968 63.100 -0.102 0.000 0.795 287 P CB -0.316 31.322 31.700 -0.103 0.000 0.775 288 I N -7.127 113.335 120.570 -0.180 0.000 4.082 288 I HA 0.518 4.686 4.170 -0.003 0.000 0.337 288 I C 1.057 177.131 176.117 -0.070 0.000 1.352 288 I CA 0.207 61.383 61.300 -0.207 0.000 1.097 288 I CB -0.311 37.489 38.000 -0.333 0.000 1.048 288 I HN -0.012 nan 8.210 nan 0.000 0.393 289 G N 1.752 110.528 108.800 -0.040 0.000 2.143 289 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.248 289 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.248 289 G C 0.068 175.008 174.900 0.067 0.000 0.991 289 G CA 0.324 45.461 45.100 0.062 0.000 0.689 289 G HN 0.310 nan 8.290 nan 0.000 0.522 290 M N 0.902 120.482 119.600 -0.034 0.000 2.423 290 M HA 0.424 4.902 4.480 -0.003 0.000 0.335 290 M C -2.085 174.216 176.300 0.002 0.000 1.177 290 M CA -2.535 52.739 55.300 -0.043 0.000 1.038 290 M CB 1.035 33.522 32.600 -0.188 0.000 1.641 290 M HN 0.009 nan 8.290 nan 0.000 0.455 291 P HA 0.249 nan 4.420 nan 0.000 0.278 291 P C -0.294 177.199 177.300 0.322 0.000 1.238 291 P CA -0.178 62.981 63.100 0.097 0.000 0.794 291 P CB 0.673 32.266 31.700 -0.178 0.000 0.955 292 A N 3.033 126.095 122.820 0.403 0.000 2.169 292 A HA 0.124 4.442 4.320 -0.003 0.000 0.212 292 A C 1.256 179.159 177.584 0.533 0.000 1.153 292 A CA 0.363 52.738 52.037 0.564 0.000 0.756 292 A CB -0.945 18.361 19.000 0.511 0.000 0.813 292 A HN 0.645 nan 8.150 nan 0.000 0.471 293 L N -2.467 119.058 121.223 0.504 0.000 6.706 293 L HA -0.326 4.012 4.340 -0.003 0.000 0.053 293 L C 1.483 178.672 176.870 0.532 0.000 1.950 293 L CA 1.585 56.751 54.840 0.543 0.000 1.620 293 L CB -1.568 40.668 42.059 0.294 0.000 2.781 293 L HN 0.455 nan 8.230 nan 0.000 1.068 294 T N -3.154 111.660 114.554 0.432 0.000 3.206 294 T HA 0.016 4.364 4.350 -0.003 0.000 0.253 294 T C 1.063 175.892 174.700 0.214 0.000 1.042 294 T CA 0.251 62.569 62.100 0.363 0.000 0.931 294 T CB -0.254 68.874 68.868 0.435 0.000 1.029 294 T HN 0.557 nan 8.240 nan 0.000 0.564 295 W N 2.450 123.675 121.300 -0.125 0.000 2.325 295 W HA -0.114 4.545 4.660 -0.003 0.000 0.299 295 W C -1.722 174.641 176.519 -0.260 0.000 1.215 295 W CA 1.021 58.169 57.345 -0.328 0.000 1.244 295 W CB -0.920 28.325 29.460 -0.359 0.000 1.140 295 W HN 0.330 nan 8.180 nan 0.000 0.523 296 P HA -0.266 nan 4.420 nan 0.000 0.214 296 P C 1.544 178.839 177.300 -0.009 0.000 1.163 296 P CA 2.038 65.230 63.100 0.154 0.000 0.883 296 P CB -0.758 31.073 31.700 0.218 0.000 0.788 297 F N 0.372 120.235 119.950 -0.146 0.000 2.095 297 F HA -0.197 4.329 4.527 -0.003 0.000 0.298 297 F C 1.964 177.591 175.800 -0.287 0.000 1.104 297 F CA 1.442 59.338 58.000 -0.173 0.000 1.232 297 F CB -1.241 37.689 39.000 -0.118 0.000 0.987 297 F HN -0.225 nan 8.300 nan 0.000 0.475 298 I N -0.241 119.756 120.570 -0.954 0.000 2.179 298 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 298 I C 2.387 177.756 176.117 -1.246 0.000 1.088 298 I CA 1.392 61.807 61.300 -1.475 0.000 1.357 298 I CB -0.663 36.501 38.000 -1.394 0.000 1.051 298 I HN 0.068 nan 8.210 nan 0.000 0.409 299 V N 0.078 119.410 119.914 -0.970 0.000 2.358 299 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 299 V C 2.337 178.322 176.094 -0.182 0.000 1.047 299 V CA 1.448 63.403 62.300 -0.574 0.000 1.035 299 V CB -0.121 31.414 31.823 -0.480 0.000 0.658 299 V HN 0.220 nan 8.190 nan 0.000 0.452 300 V N -0.235 119.593 119.914 -0.144 0.000 2.323 300 V HA -0.221 3.897 4.120 -0.003 0.000 0.244 300 V C 2.557 178.689 176.094 0.064 0.000 1.041 300 V CA 2.504 64.821 62.300 0.029 0.000 1.025 300 V CB -0.950 30.883 31.823 0.016 0.000 0.656 300 V HN 0.608 nan 8.190 nan 0.000 0.451 301 T N -1.297 113.168 114.554 -0.149 0.000 2.746 301 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 301 T C 1.603 176.353 174.700 0.085 0.000 1.039 301 T CA 1.530 63.568 62.100 -0.104 0.000 1.142 301 T CB -0.357 68.335 68.868 -0.295 0.000 0.866 301 T HN 0.469 nan 8.240 nan 0.000 0.444 302 W N 1.572 122.784 121.300 -0.147 0.000 2.318 302 W HA -0.007 4.651 4.660 -0.003 0.000 0.313 302 W C 2.112 178.745 176.519 0.190 0.000 1.221 302 W CA 0.235 57.582 57.345 0.003 0.000 1.266 302 W CB -1.404 28.043 29.460 -0.022 0.000 1.150 302 W HN 0.277 nan 8.180 nan 0.000 0.496 303 L N -1.628 119.808 121.223 0.356 0.000 2.017 303 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 303 L C 2.433 179.448 176.870 0.243 0.000 1.073 303 L CA 1.501 56.485 54.840 0.240 0.000 0.745 303 L CB -1.186 40.962 42.059 0.148 0.000 0.894 303 L HN -0.165 nan 8.230 nan 0.000 0.432 304 F N -0.379 119.633 119.950 0.102 0.000 2.216 304 F HA -0.207 4.318 4.527 -0.003 0.000 0.300 304 F C 2.280 178.296 175.800 0.359 0.000 1.085 304 F CA 0.920 58.984 58.000 0.106 0.000 1.326 304 F CB -0.232 38.642 39.000 -0.211 0.000 1.027 304 F HN -0.025 nan 8.300 nan 0.000 0.497 305 L N -1.631 119.872 121.223 0.467 0.000 2.027 305 L HA -0.200 4.138 4.340 -0.003 0.000 0.206 305 L C 2.224 179.167 176.870 0.122 0.000 1.074 305 L CA 1.200 56.224 54.840 0.306 0.000 0.745 305 L CB -0.679 41.388 42.059 0.014 0.000 0.898 305 L HN 0.027 nan 8.230 nan 0.000 0.433 306 F N -0.052 119.918 119.950 0.035 0.000 2.216 306 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 306 F C 2.480 178.226 175.800 -0.089 0.000 1.085 306 F CA 1.249 59.191 58.000 -0.096 0.000 1.326 306 F CB -0.434 38.437 39.000 -0.216 0.000 1.027 306 F HN 0.015 nan 8.300 nan 0.000 0.497 307 A N -0.246 122.654 122.820 0.133 0.000 2.067 307 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 307 A C 2.521 179.932 177.584 -0.288 0.000 1.156 307 A CA 1.072 53.017 52.037 -0.153 0.000 0.683 307 A CB -1.466 17.461 19.000 -0.121 0.000 0.808 307 A HN 0.382 nan 8.150 nan 0.000 0.455 308 G N 0.906 109.794 108.800 0.147 0.000 2.556 308 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.220 308 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.220 308 G C 1.847 176.795 174.900 0.079 0.000 1.156 308 G CA 1.823 47.098 45.100 0.292 0.000 0.766 308 G HN 0.938 nan 8.290 nan 0.000 0.583 309 S N -0.397 115.308 115.700 0.009 0.000 2.555 309 S HA 0.136 4.604 4.470 -0.003 0.000 0.230 309 S C 1.989 176.552 174.600 -0.062 0.000 0.978 309 S CA 0.857 59.055 58.200 -0.003 0.000 0.934 309 S CB -0.029 63.177 63.200 0.009 0.000 0.766 309 S HN 0.197 nan 8.310 nan 0.000 0.533 310 M N 0.331 119.799 119.600 -0.221 0.000 2.465 310 M HA 0.388 4.867 4.480 -0.003 0.000 0.249 310 M C -0.767 175.450 176.300 -0.139 0.000 1.130 310 M CA 0.245 55.389 55.300 -0.260 0.000 1.067 310 M CB -0.668 31.654 32.600 -0.464 0.000 1.394 310 M HN 0.223 nan 8.290 nan 0.000 0.483 311 F N 0.654 120.611 119.950 0.012 0.000 2.332 311 F HA 0.440 4.965 4.527 -0.002 0.000 0.368 311 F C 1.404 177.192 175.800 -0.021 0.000 1.110 311 F CA -1.028 56.956 58.000 -0.027 0.000 1.087 311 F CB 0.412 39.353 39.000 -0.099 0.000 1.235 311 F HN -0.003 nan 8.300 nan 0.000 0.470 312 R N 0.909 121.513 120.500 0.173 0.000 2.120 312 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 312 R C 0.994 177.340 176.300 0.077 0.000 1.123 312 R CA 1.010 57.169 56.100 0.099 0.000 0.975 312 R CB -0.001 30.342 30.300 0.071 0.000 0.866 312 R HN 0.448 nan 8.270 nan 0.000 0.446 313 N N 0.457 119.192 118.700 0.059 0.000 2.521 313 N HA 0.038 4.776 4.740 -0.003 0.000 0.188 313 N C -0.127 175.379 175.510 -0.007 0.000 1.146 313 N CA 0.728 53.786 53.050 0.013 0.000 0.893 313 N CB 0.355 38.827 38.487 -0.025 0.000 0.975 313 N HN 0.148 nan 8.380 nan 0.000 0.451 314 I N 0.544 121.118 120.570 0.007 0.000 2.411 314 I HA 0.294 4.462 4.170 -0.003 0.000 0.284 314 I C -0.564 175.643 176.117 0.149 0.000 1.012 314 I CA -0.653 60.620 61.300 -0.046 0.000 1.119 314 I CB 1.750 39.521 38.000 -0.381 0.000 1.261 314 I HN -0.165 nan 8.210 nan 0.000 0.448 315 A N 7.037 129.999 122.820 0.236 0.000 2.366 315 A HA 0.427 4.745 4.320 -0.003 0.000 0.322 315 A C 0.025 177.854 177.584 0.408 0.000 1.397 315 A CA -0.475 51.751 52.037 0.314 0.000 0.984 315 A CB 0.083 19.272 19.000 0.315 0.000 1.149 315 A HN 0.657 nan 8.150 nan 0.000 0.540 316 Q N 1.031 120.990 119.800 0.264 0.000 2.373 316 Q HA 0.256 4.595 4.340 -0.003 0.000 0.255 316 Q C -0.375 175.497 176.000 -0.214 0.000 0.980 316 Q CA 0.026 55.758 55.803 -0.119 0.000 0.882 316 Q CB 1.468 30.119 28.738 -0.145 0.000 1.249 316 Q HN 0.521 nan 8.270 nan 0.000 0.438 317 V N 4.823 124.426 119.914 -0.519 0.000 2.406 317 V HA 0.167 4.285 4.120 -0.003 0.000 0.272 317 V C -2.027 173.930 176.094 -0.227 0.000 1.043 317 V CA -1.736 60.259 62.300 -0.508 0.000 0.915 317 V CB 0.751 32.161 31.823 -0.687 0.000 0.988 317 V HN 0.673 nan 8.190 nan 0.000 0.466 318 P HA 0.049 nan 4.420 nan 0.000 0.261 318 P C 1.067 178.344 177.300 -0.039 0.000 1.183 318 P CA 0.345 63.413 63.100 -0.053 0.000 0.761 318 P CB 0.462 32.157 31.700 -0.009 0.000 0.785 319 T N 2.015 116.562 114.554 -0.013 0.000 2.720 319 T HA -0.215 4.134 4.350 -0.003 0.000 0.268 319 T C 1.552 176.287 174.700 0.059 0.000 1.037 319 T CA 1.881 64.022 62.100 0.068 0.000 1.144 319 T CB -0.357 68.538 68.868 0.045 0.000 0.864 319 T HN 0.574 nan 8.240 nan 0.000 0.444 320 E N 0.894 121.112 120.200 0.030 0.000 2.209 320 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 320 E C 1.978 178.591 176.600 0.022 0.000 0.993 320 E CA 1.181 57.600 56.400 0.032 0.000 0.819 320 E CB 0.030 29.745 29.700 0.024 0.000 0.745 320 E HN 0.414 nan 8.360 nan 0.000 0.477 321 K N -0.004 120.400 120.400 0.006 0.000 2.262 321 K HA 0.177 4.495 4.320 -0.003 0.000 0.200 321 K C 0.530 177.108 176.600 -0.037 0.000 1.049 321 K CA 0.380 56.665 56.287 -0.004 0.000 0.979 321 K CB 0.265 32.769 32.500 0.008 0.000 0.773 321 K HN 0.075 nan 8.250 nan 0.000 0.474 322 A N 2.159 124.938 122.820 -0.069 0.000 2.540 322 A HA 0.240 4.558 4.320 -0.003 0.000 0.264 322 A C 0.607 178.089 177.584 -0.170 0.000 1.080 322 A CA 0.562 52.497 52.037 -0.170 0.000 0.776 322 A CB -0.235 18.615 19.000 -0.249 0.000 1.011 322 A HN 0.348 nan 8.150 nan 0.000 0.514 323 G N 1.331 110.035 108.800 -0.160 0.000 3.008 323 G HA2 0.591 4.550 3.960 -0.003 0.000 0.181 323 G HA3 0.591 4.550 3.960 -0.003 0.000 0.181 323 G C 0.433 175.229 174.900 -0.173 0.000 1.309 323 G CA 0.249 45.267 45.100 -0.136 0.000 1.009 323 G HN 1.136 nan 8.290 nan 0.000 0.584 324 T N -0.650 113.833 114.554 -0.118 0.000 2.855 324 T HA 0.218 4.566 4.350 -0.003 0.000 0.314 324 T C -1.544 173.090 174.700 -0.110 0.000 1.077 324 T CA -0.508 61.525 62.100 -0.111 0.000 1.095 324 T CB 1.348 70.176 68.868 -0.067 0.000 0.987 324 T HN 0.101 nan 8.240 nan 0.000 0.546 325 P HA -0.103 nan 4.420 nan 0.000 0.216 325 P C 1.341 178.635 177.300 -0.011 0.000 1.153 325 P CA 1.183 64.239 63.100 -0.073 0.000 0.858 325 P CB 0.034 31.700 31.700 -0.057 0.000 0.789 326 E N -0.530 119.667 120.200 -0.005 0.000 2.051 326 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 326 E C 1.811 178.418 176.600 0.012 0.000 0.991 326 E CA 1.328 57.734 56.400 0.011 0.000 0.799 326 E CB -0.873 28.830 29.700 0.005 0.000 0.748 326 E HN 0.299 nan 8.360 nan 0.000 0.449 327 D N 0.184 120.582 120.400 -0.004 0.000 2.144 327 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 327 D C 1.527 177.845 176.300 0.030 0.000 0.978 327 D CA 0.694 54.696 54.000 0.002 0.000 0.833 327 D CB -0.324 40.467 40.800 -0.016 0.000 0.961 327 D HN 0.094 nan 8.370 nan 0.000 0.470 328 N N 0.831 119.547 118.700 0.027 0.000 2.061 328 N HA -0.122 4.616 4.740 -0.003 0.000 0.193 328 N C 2.078 177.729 175.510 0.235 0.000 1.030 328 N CA 0.603 53.721 53.050 0.114 0.000 0.856 328 N CB -0.533 37.951 38.487 -0.005 0.000 1.023 328 N HN 0.263 nan 8.380 nan 0.000 0.424 329 L N 0.364 121.679 121.223 0.152 0.000 2.156 329 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 329 L C 2.397 179.293 176.870 0.044 0.000 1.095 329 L CA 0.685 55.588 54.840 0.106 0.000 0.770 329 L CB -0.188 41.918 42.059 0.079 0.000 0.914 329 L HN 0.113 nan 8.230 nan 0.000 0.439 330 R N -0.180 120.345 120.500 0.041 0.000 2.096 330 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 330 R C 2.565 178.874 176.300 0.015 0.000 1.127 330 R CA 1.722 57.834 56.100 0.020 0.000 0.968 330 R CB -0.188 30.122 30.300 0.017 0.000 0.861 330 R HN 0.430 nan 8.270 nan 0.000 0.440 331 S N 0.020 115.740 115.700 0.034 0.000 2.478 331 S HA -0.027 4.442 4.470 -0.003 0.000 0.222 331 S C 1.895 176.494 174.600 -0.002 0.000 1.008 331 S CA 0.078 58.294 58.200 0.027 0.000 0.928 331 S CB 0.002 63.230 63.200 0.048 0.000 0.781 331 S HN 0.204 nan 8.310 nan 0.000 0.518 332 L N 2.171 123.373 121.223 -0.035 0.000 2.046 332 L HA 0.228 4.566 4.340 -0.003 0.000 0.208 332 L C 2.491 179.284 176.870 -0.128 0.000 1.077 332 L CA 1.816 56.542 54.840 -0.190 0.000 0.747 332 L CB -0.835 40.956 42.059 -0.447 0.000 0.896 332 L HN 0.397 nan 8.230 nan 0.000 0.432 333 A N -1.002 121.772 122.820 -0.076 0.000 2.235 333 A HA 0.177 4.495 4.320 -0.003 0.000 0.208 333 A C 1.133 178.696 177.584 -0.035 0.000 1.172 333 A CA 0.339 52.345 52.037 -0.052 0.000 0.786 333 A CB -0.773 18.207 19.000 -0.033 0.000 0.804 333 A HN 0.443 nan 8.150 nan 0.000 0.479 334 I N 0.000 120.552 120.570 -0.031 0.000 2.984 334 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 334 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 334 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494