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 3gnq_1_G DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 I N 2.376 122.929 120.570 -0.028 0.000 2.945 2 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 2 I C 0.925 177.003 176.117 -0.065 0.000 1.093 2 I CA -0.286 60.985 61.300 -0.049 0.000 1.336 2 I CB 0.554 38.513 38.000 -0.069 0.000 1.435 2 I HN 0.390 nan 8.210 nan 0.000 0.593 3 R N 1.793 122.251 120.500 -0.070 0.000 2.711 3 R HA 0.862 5.202 4.340 -0.000 0.000 0.284 3 R C -1.497 174.728 176.300 -0.125 0.000 0.968 3 R CA -0.859 55.193 56.100 -0.079 0.000 0.924 3 R CB 2.117 32.392 30.300 -0.041 0.000 1.162 3 R HN 0.346 nan 8.270 nan 0.000 0.465 4 V N 0.695 120.519 119.914 -0.151 0.000 3.049 4 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 4 V C -0.986 174.983 176.094 -0.208 0.000 1.148 4 V CA -0.856 61.322 62.300 -0.204 0.000 0.990 4 V CB 2.102 33.776 31.823 -0.248 0.000 1.039 4 V HN 0.944 nan 8.190 nan 0.000 0.430 5 A N 3.479 126.121 122.820 -0.297 0.000 2.498 5 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 5 A C -1.355 176.029 177.584 -0.333 0.000 1.075 5 A CA -0.535 51.296 52.037 -0.343 0.000 0.714 5 A CB 1.614 20.239 19.000 -0.626 0.000 1.299 5 A HN 0.728 nan 8.150 nan 0.000 0.407 6 I N 1.940 122.395 120.570 -0.192 0.000 2.411 6 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 6 I C -0.500 175.641 176.117 0.040 0.000 1.012 6 I CA -0.450 60.810 61.300 -0.067 0.000 1.119 6 I CB 1.744 39.779 38.000 0.059 0.000 1.261 6 I HN 0.734 nan 8.210 nan 0.000 0.448 7 N N 4.951 123.679 118.700 0.047 0.000 2.422 7 N HA 0.585 5.325 4.740 -0.000 0.000 0.266 7 N C -0.025 175.630 175.510 0.241 0.000 1.007 7 N CA 0.168 53.358 53.050 0.233 0.000 0.941 7 N CB 1.210 39.923 38.487 0.377 0.000 1.115 7 N HN 0.807 nan 8.380 nan 0.000 0.492 8 G N 3.255 112.214 108.800 0.266 0.000 2.894 8 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 8 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 8 G C -0.844 174.210 174.900 0.257 0.000 1.013 8 G CA -0.533 44.714 45.100 0.246 0.000 1.226 8 G HN 0.714 nan 8.290 nan 0.000 0.563 9 Y N 2.207 122.574 120.300 0.112 0.000 2.826 9 Y HA 0.465 5.015 4.550 -0.000 0.000 0.371 9 Y C 1.256 177.215 175.900 0.098 0.000 1.252 9 Y CA 0.214 58.369 58.100 0.092 0.000 1.813 9 Y CB -0.250 38.258 38.460 0.081 0.000 1.913 9 Y HN 0.623 nan 8.280 nan 0.000 0.447 10 G N 1.084 109.896 108.800 0.020 0.000 3.019 10 G HA2 0.134 4.094 3.960 -0.000 0.000 0.152 10 G HA3 0.134 4.094 3.960 -0.000 0.000 0.152 10 G C 0.573 175.462 174.900 -0.019 0.000 1.320 10 G CA -0.507 44.601 45.100 0.013 0.000 1.013 10 G HN 0.233 nan 8.290 nan 0.000 0.593 11 R N -0.560 119.968 120.500 0.047 0.000 2.091 11 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 11 R C 2.271 178.631 176.300 0.100 0.000 1.136 11 R CA 0.836 56.986 56.100 0.084 0.000 0.959 11 R CB -0.713 29.654 30.300 0.112 0.000 0.856 11 R HN 0.387 nan 8.270 nan 0.000 0.437 12 I N -0.798 119.829 120.570 0.095 0.000 2.494 12 I HA 0.013 4.183 4.170 -0.000 0.000 0.250 12 I C 2.303 178.472 176.117 0.087 0.000 1.112 12 I CA 1.087 62.462 61.300 0.126 0.000 1.438 12 I CB -1.624 36.471 38.000 0.158 0.000 1.111 12 I HN 0.146 nan 8.210 nan 0.000 0.431 13 G N 1.146 109.984 108.800 0.064 0.000 2.418 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 13 G C 1.897 176.787 174.900 -0.016 0.000 1.158 13 G CA 0.311 45.456 45.100 0.076 0.000 0.771 13 G HN 0.284 nan 8.290 nan 0.000 0.545 14 R N -0.050 120.286 120.500 -0.274 0.000 2.119 14 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 14 R C 1.982 178.234 176.300 -0.081 0.000 1.088 14 R CA 0.787 56.611 56.100 -0.460 0.000 0.984 14 R CB -0.138 29.786 30.300 -0.627 0.000 0.884 14 R HN 0.241 nan 8.270 nan 0.000 0.447 15 N N -0.201 118.521 118.700 0.037 0.000 2.446 15 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 15 N C 1.289 176.840 175.510 0.068 0.000 1.054 15 N CA 0.911 54.077 53.050 0.194 0.000 0.905 15 N CB 0.140 38.803 38.487 0.293 0.000 0.973 15 N HN 0.109 nan 8.380 nan 0.000 0.448 16 T N 1.897 116.462 114.554 0.019 0.000 2.732 16 T HA 0.008 4.357 4.350 -0.000 0.000 0.261 16 T C 2.035 176.767 174.700 0.054 0.000 1.040 16 T CA 0.299 62.371 62.100 -0.046 0.000 1.145 16 T CB -0.196 68.647 68.868 -0.042 0.000 0.866 16 T HN 0.154 nan 8.240 nan 0.000 0.427 17 L N 0.905 122.217 121.223 0.147 0.000 1.971 17 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 17 L C 2.726 179.825 176.870 0.382 0.000 1.072 17 L CA 1.764 56.788 54.840 0.307 0.000 0.758 17 L CB -0.223 42.014 42.059 0.298 0.000 0.889 17 L HN 0.143 nan 8.230 nan 0.000 0.433 18 R N -0.340 120.299 120.500 0.232 0.000 2.091 18 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 18 R C 2.333 178.928 176.300 0.491 0.000 1.136 18 R CA 1.488 57.795 56.100 0.344 0.000 0.959 18 R CB -0.575 29.944 30.300 0.366 0.000 0.856 18 R HN 0.615 nan 8.270 nan 0.000 0.437 19 A N 0.650 123.581 122.820 0.185 0.000 1.933 19 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 19 A C 1.916 179.560 177.584 0.100 0.000 1.175 19 A CA 1.119 53.055 52.037 -0.169 0.000 0.628 19 A CB -0.636 17.830 19.000 -0.890 0.000 0.814 19 A HN 0.400 nan 8.150 nan 0.000 0.444 20 F N -0.206 119.760 119.950 0.025 0.000 2.069 20 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 20 F C 2.062 177.897 175.800 0.059 0.000 1.113 20 F CA 1.728 59.748 58.000 0.034 0.000 1.214 20 F CB -0.873 38.110 39.000 -0.027 0.000 0.978 20 F HN 0.301 nan 8.300 nan 0.000 0.474 21 Y N 0.775 120.999 120.300 -0.127 0.000 2.200 21 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 21 Y C 2.571 178.476 175.900 0.009 0.000 1.137 21 Y CA 1.890 59.898 58.100 -0.154 0.000 1.163 21 Y CB -0.727 37.836 38.460 0.171 0.000 0.988 21 Y HN 0.194 nan 8.280 nan 0.000 0.518 22 E N -0.425 119.965 120.200 0.318 0.000 2.150 22 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 22 E C 1.623 178.312 176.600 0.148 0.000 0.985 22 E CA 1.002 57.561 56.400 0.264 0.000 0.814 22 E CB -0.219 29.745 29.700 0.439 0.000 0.752 22 E HN 0.339 nan 8.360 nan 0.000 0.466 23 N N -0.208 118.553 118.700 0.102 0.000 2.512 23 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 23 N C 0.482 175.967 175.510 -0.042 0.000 1.073 23 N CA 1.045 54.114 53.050 0.032 0.000 0.911 23 N CB 0.435 38.937 38.487 0.025 0.000 0.964 23 N HN 0.210 nan 8.380 nan 0.000 0.447 24 G N 0.870 109.614 108.800 -0.094 0.000 2.207 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 24 G C 0.084 174.851 174.900 -0.222 0.000 1.053 24 G CA 0.078 45.097 45.100 -0.134 0.000 0.764 24 G HN 0.374 nan 8.290 nan 0.000 0.495 25 K N -1.817 118.322 120.400 -0.434 0.000 3.130 25 K HA -0.253 4.067 4.320 -0.000 0.000 0.282 25 K C 1.689 178.263 176.600 -0.045 0.000 1.145 25 K CA 1.536 57.567 56.287 -0.426 0.000 0.831 25 K CB -0.847 31.409 32.500 -0.407 0.000 1.226 25 K HN 0.601 nan 8.250 nan 0.000 0.478 26 K N 0.454 120.803 120.400 -0.086 0.000 2.442 26 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 26 K C 0.245 176.759 176.600 -0.143 0.000 1.044 26 K CA 0.883 57.095 56.287 -0.126 0.000 0.948 26 K CB -0.146 32.236 32.500 -0.197 0.000 0.762 26 K HN 0.407 nan 8.250 nan 0.000 0.472 27 H N 0.785 119.913 119.070 0.097 0.000 2.690 27 H HA 0.061 4.617 4.556 -0.000 0.000 0.314 27 H C -0.560 174.809 175.328 0.068 0.000 1.069 27 H CA -0.533 55.552 56.048 0.061 0.000 1.436 27 H CB 0.684 30.464 29.762 0.029 0.000 1.462 27 H HN -0.093 nan 8.280 nan 0.000 0.511 28 D N 3.981 124.453 120.400 0.119 0.000 2.429 28 D HA 0.155 4.795 4.640 -0.000 0.000 0.253 28 D C -0.285 176.035 176.300 0.033 0.000 1.294 28 D CA 0.453 54.495 54.000 0.069 0.000 1.063 28 D CB -0.188 40.636 40.800 0.039 0.000 1.096 28 D HN 0.348 nan 8.370 nan 0.000 0.516 29 L N 0.351 121.587 121.223 0.021 0.000 2.794 29 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 29 L C -1.823 174.964 176.870 -0.138 0.000 0.989 29 L CA -0.625 54.146 54.840 -0.116 0.000 0.900 29 L CB 1.986 43.889 42.059 -0.260 0.000 1.473 29 L HN -0.123 nan 8.230 nan 0.000 0.414 30 E N 2.522 122.610 120.200 -0.186 0.000 2.383 30 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 30 E C -1.469 175.024 176.600 -0.179 0.000 0.918 30 E CA -0.458 55.865 56.400 -0.128 0.000 0.764 30 E CB 2.884 32.597 29.700 0.021 0.000 1.252 30 E HN 0.578 nan 8.360 nan 0.000 0.449 31 I N 2.260 122.784 120.570 -0.077 0.000 2.330 31 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 31 I C 1.343 177.489 176.117 0.048 0.000 1.001 31 I CA -0.408 60.870 61.300 -0.037 0.000 1.193 31 I CB 1.347 39.374 38.000 0.044 0.000 1.345 31 I HN 0.337 nan 8.210 nan 0.000 0.461 32 V N 3.380 123.303 119.914 0.014 0.000 3.212 32 V HA 0.633 4.753 4.120 -0.000 0.000 0.244 32 V C 0.595 176.715 176.094 0.044 0.000 1.151 32 V CA 0.556 62.888 62.300 0.052 0.000 1.119 32 V CB 0.560 32.413 31.823 0.051 0.000 0.838 32 V HN 0.665 nan 8.190 nan 0.000 0.470 33 A N -0.351 122.487 122.820 0.029 0.000 2.609 33 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 33 A C -1.357 176.251 177.584 0.039 0.000 1.096 33 A CA -0.598 51.471 52.037 0.054 0.000 0.684 33 A CB 1.765 20.895 19.000 0.218 0.000 1.282 33 A HN 0.338 nan 8.150 nan 0.000 0.412 34 I N 0.954 121.542 120.570 0.029 0.000 2.656 34 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 34 I C -1.074 175.082 176.117 0.065 0.000 1.144 34 I CA -0.607 60.677 61.300 -0.027 0.000 1.038 34 I CB 2.641 40.454 38.000 -0.313 0.000 1.244 34 I HN 0.703 nan 8.210 nan 0.000 0.420 35 N N 4.489 123.288 118.700 0.165 0.000 2.314 35 N HA 0.516 5.256 4.740 -0.000 0.000 0.294 35 N C -1.869 173.749 175.510 0.179 0.000 1.029 35 N CA -0.257 52.907 53.050 0.189 0.000 0.845 35 N CB 1.859 40.544 38.487 0.331 0.000 1.321 35 N HN 0.572 nan 8.380 nan 0.000 0.481 36 D N 2.719 123.200 120.400 0.135 0.000 2.746 36 D HA 0.035 4.674 4.640 -0.000 0.000 0.211 36 D C 0.488 176.850 176.300 0.103 0.000 1.242 36 D CA -0.410 53.682 54.000 0.153 0.000 0.790 36 D CB 0.819 41.746 40.800 0.212 0.000 1.744 36 D HN 0.546 nan 8.370 nan 0.000 0.520 37 L N 1.120 122.397 121.223 0.090 0.000 2.841 37 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 37 L C 0.724 177.625 176.870 0.052 0.000 1.177 37 L CA 1.060 55.934 54.840 0.056 0.000 0.864 37 L CB -0.637 41.447 42.059 0.042 0.000 1.026 37 L HN 0.249 nan 8.230 nan 0.000 0.457 38 G N -0.422 108.419 108.800 0.068 0.000 2.471 38 G HA2 0.454 4.413 3.960 -0.000 0.000 0.332 38 G HA3 0.454 4.413 3.960 -0.000 0.000 0.332 38 G C -0.787 174.141 174.900 0.046 0.000 1.176 38 G CA -0.052 45.084 45.100 0.060 0.000 0.949 38 G HN 0.405 nan 8.290 nan 0.000 0.488 39 D N -0.303 120.120 120.400 0.038 0.000 2.380 39 D HA 0.314 4.954 4.640 -0.000 0.000 0.254 39 D C 1.606 177.926 176.300 0.033 0.000 1.288 39 D CA 0.207 54.224 54.000 0.027 0.000 1.008 39 D CB 0.456 41.271 40.800 0.025 0.000 1.099 39 D HN 0.402 nan 8.370 nan 0.000 0.537 40 A N -0.037 122.798 122.820 0.026 0.000 1.902 40 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 40 A C 2.088 179.708 177.584 0.060 0.000 1.181 40 A CA 1.811 53.865 52.037 0.029 0.000 0.623 40 A CB -0.712 18.307 19.000 0.032 0.000 0.818 40 A HN 0.611 nan 8.150 nan 0.000 0.443 41 K N -0.862 119.577 120.400 0.066 0.000 1.991 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 41 K C 2.177 178.848 176.600 0.118 0.000 1.049 41 K CA 2.034 58.373 56.287 0.087 0.000 0.932 41 K CB -0.558 31.980 32.500 0.063 0.000 0.717 41 K HN 0.449 nan 8.250 nan 0.000 0.441 42 T N 1.393 116.005 114.554 0.097 0.000 2.684 42 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 42 T C 1.573 176.384 174.700 0.186 0.000 1.036 42 T CA 1.468 63.638 62.100 0.118 0.000 1.148 42 T CB -0.300 68.621 68.868 0.087 0.000 0.863 42 T HN 0.217 nan 8.240 nan 0.000 0.436 43 N N 1.225 120.028 118.700 0.173 0.000 2.166 43 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 43 N C 2.147 177.809 175.510 0.254 0.000 1.019 43 N CA 1.232 54.432 53.050 0.250 0.000 0.856 43 N CB -0.524 38.039 38.487 0.127 0.000 0.993 43 N HN 0.422 nan 8.380 nan 0.000 0.426 44 A N 1.252 124.176 122.820 0.173 0.000 1.858 44 A HA -0.216 4.103 4.320 -0.000 0.000 0.216 44 A C 2.133 179.821 177.584 0.173 0.000 1.190 44 A CA 1.455 53.578 52.037 0.144 0.000 0.617 44 A CB -1.058 18.014 19.000 0.120 0.000 0.827 44 A HN 0.415 nan 8.150 nan 0.000 0.443 45 H N 0.137 119.293 119.070 0.143 0.000 2.319 45 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 45 H C 1.875 177.337 175.328 0.223 0.000 1.092 45 H CA 2.009 58.188 56.048 0.217 0.000 1.302 45 H CB -0.206 29.677 29.762 0.202 0.000 1.373 45 H HN 0.411 nan 8.280 nan 0.000 0.497 46 L N 0.097 121.500 121.223 0.300 0.000 2.275 46 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 46 L C 2.470 179.383 176.870 0.072 0.000 1.119 46 L CA 1.195 56.152 54.840 0.195 0.000 0.790 46 L CB -0.402 41.762 42.059 0.175 0.000 0.919 46 L HN 0.270 nan 8.230 nan 0.000 0.443 47 T N -1.445 113.147 114.554 0.062 0.000 2.896 47 T HA -0.187 4.163 4.350 -0.000 0.000 0.263 47 T C 1.846 176.471 174.700 -0.124 0.000 1.050 47 T CA 0.961 63.024 62.100 -0.061 0.000 1.140 47 T CB -0.015 68.831 68.868 -0.037 0.000 0.877 47 T HN 0.144 nan 8.240 nan 0.000 0.457 48 Q N -0.111 119.603 119.800 -0.144 0.000 2.172 48 Q HA 0.058 4.398 4.340 -0.000 0.000 0.200 48 Q C -0.627 175.049 176.000 -0.540 0.000 0.964 48 Q CA 1.043 56.637 55.803 -0.348 0.000 0.855 48 Q CB 0.066 28.451 28.738 -0.588 0.000 0.918 48 Q HN 0.557 nan 8.270 nan 0.000 0.444 49 Y N -0.528 119.719 120.300 -0.088 0.000 2.409 49 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 49 Y C -0.994 174.893 175.900 -0.022 0.000 0.973 49 Y CA -1.563 56.483 58.100 -0.090 0.000 1.064 49 Y CB 1.926 40.245 38.460 -0.235 0.000 1.207 49 Y HN -0.140 nan 8.280 nan 0.000 0.452 50 D N -0.340 120.157 120.400 0.161 0.000 2.927 50 D HA 0.310 4.950 4.640 -0.000 0.000 0.219 50 D C 0.161 176.501 176.300 0.067 0.000 1.248 50 D CA -0.272 53.796 54.000 0.113 0.000 0.861 50 D CB 1.915 42.787 40.800 0.120 0.000 1.677 50 D HN 0.496 nan 8.370 nan 0.000 0.511 51 T N 1.232 115.811 114.554 0.043 0.000 2.643 51 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 51 T C 1.844 176.506 174.700 -0.063 0.000 1.045 51 T CA 1.743 63.845 62.100 0.003 0.000 1.155 51 T CB -0.301 68.576 68.868 0.015 0.000 0.863 51 T HN 0.522 nan 8.240 nan 0.000 0.420 52 A N 1.218 123.963 122.820 -0.125 0.000 1.877 52 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 52 A C 2.024 179.353 177.584 -0.425 0.000 1.186 52 A CA 1.476 53.317 52.037 -0.326 0.000 0.620 52 A CB -0.598 18.106 19.000 -0.493 0.000 0.822 52 A HN 0.613 nan 8.150 nan 0.000 0.443 53 H N -1.602 117.435 119.070 -0.055 0.000 2.705 53 H HA 0.361 4.917 4.556 -0.000 0.000 0.269 53 H C 1.293 176.515 175.328 -0.177 0.000 0.998 53 H CA 0.632 56.594 56.048 -0.142 0.000 1.193 53 H CB 0.228 29.932 29.762 -0.095 0.000 1.485 53 H HN 0.700 nan 8.280 nan 0.000 0.521 54 G N 1.383 110.181 108.800 -0.004 0.000 2.627 54 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 54 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 54 G C -0.441 174.480 174.900 0.034 0.000 1.331 54 G CA -0.516 44.577 45.100 -0.012 0.000 0.891 54 G HN 0.249 nan 8.290 nan 0.000 0.539 55 K N -0.716 119.696 120.400 0.020 0.000 2.355 55 K HA 0.415 4.735 4.320 -0.000 0.000 0.270 55 K C 0.097 176.710 176.600 0.022 0.000 1.003 55 K CA -0.432 55.854 56.287 -0.001 0.000 0.957 55 K CB 0.210 32.694 32.500 -0.025 0.000 0.939 55 K HN 0.555 nan 8.250 nan 0.000 0.482 56 F N 6.069 125.937 119.950 -0.137 0.000 2.472 56 F HA 0.251 4.778 4.527 -0.000 0.000 0.364 56 F C -1.963 173.787 175.800 -0.083 0.000 1.090 56 F CA -2.590 55.357 58.000 -0.089 0.000 1.188 56 F CB 0.740 39.683 39.000 -0.095 0.000 1.105 56 F HN 0.410 nan 8.300 nan 0.000 0.536 57 P HA 0.304 nan 4.420 nan 0.000 0.230 57 P C -0.130 176.678 177.300 -0.819 0.000 1.791 57 P CA 0.188 62.962 63.100 -0.543 0.000 1.020 57 P CB 0.054 31.568 31.700 -0.310 0.000 1.977 58 G N -0.159 108.118 108.800 -0.872 0.000 2.650 58 G HA2 0.352 4.312 3.960 -0.000 0.000 0.310 58 G HA3 0.352 4.312 3.960 -0.000 0.000 0.310 58 G C -1.696 173.083 174.900 -0.201 0.000 1.270 58 G CA -0.453 44.293 45.100 -0.591 0.000 0.810 58 G HN 0.078 nan 8.290 nan 0.000 0.493 59 E N -0.865 119.324 120.200 -0.017 0.000 2.238 59 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 59 E C -1.295 175.367 176.600 0.104 0.000 0.887 59 E CA -0.596 55.826 56.400 0.036 0.000 0.769 59 E CB 2.824 32.535 29.700 0.017 0.000 1.187 59 E HN 0.234 nan 8.360 nan 0.000 0.416 60 V N 1.610 121.570 119.914 0.076 0.000 2.841 60 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 60 V C -0.688 175.437 176.094 0.051 0.000 1.090 60 V CA -0.581 61.757 62.300 0.063 0.000 0.930 60 V CB 2.063 33.915 31.823 0.049 0.000 1.014 60 V HN 0.884 nan 8.190 nan 0.000 0.425 61 S N 1.859 117.592 115.700 0.056 0.000 2.595 61 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 61 S C -1.290 173.352 174.600 0.070 0.000 1.145 61 S CA -0.846 57.392 58.200 0.063 0.000 0.825 61 S CB 1.520 64.754 63.200 0.056 0.000 1.107 61 S HN 0.551 nan 8.310 nan 0.000 0.461 62 V N 1.021 120.979 119.914 0.074 0.000 2.713 62 V HA 0.663 4.783 4.120 -0.000 0.000 0.307 62 V C -0.607 175.536 176.094 0.082 0.000 1.052 62 V CA -0.460 61.888 62.300 0.080 0.000 0.967 62 V CB 1.642 33.510 31.823 0.075 0.000 1.019 62 V HN 1.022 nan 8.190 nan 0.000 0.459 63 D N 1.540 122.005 120.400 0.108 0.000 2.656 63 D HA 0.448 5.087 4.640 -0.000 0.000 0.303 63 D C 0.668 177.041 176.300 0.122 0.000 1.199 63 D CA 0.885 54.943 54.000 0.096 0.000 0.797 63 D CB 0.851 41.698 40.800 0.077 0.000 1.170 63 D HN 0.840 nan 8.370 nan 0.000 0.509 64 G N 2.858 111.714 108.800 0.093 0.000 2.687 64 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 64 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 64 G C 0.663 175.623 174.900 0.099 0.000 1.209 64 G CA 0.465 45.619 45.100 0.090 0.000 0.968 64 G HN 0.431 nan 8.290 nan 0.000 0.549 65 D N 0.507 120.988 120.400 0.134 0.000 2.328 65 D HA 0.404 5.044 4.640 -0.000 0.000 0.221 65 D C 0.124 176.444 176.300 0.033 0.000 1.072 65 D CA 0.293 54.338 54.000 0.074 0.000 0.850 65 D CB 0.133 40.961 40.800 0.048 0.000 0.922 65 D HN 0.319 nan 8.370 nan 0.000 0.516 66 Y N 0.138 120.445 120.300 0.011 0.000 2.446 66 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 66 Y C -0.398 175.507 175.900 0.010 0.000 1.055 66 Y CA -1.248 56.859 58.100 0.012 0.000 1.101 66 Y CB 1.463 39.934 38.460 0.019 0.000 1.221 66 Y HN -0.201 nan 8.280 nan 0.000 0.460 67 L N 3.624 124.918 121.223 0.117 0.000 2.313 67 L HA 0.708 5.048 4.340 -0.000 0.000 0.283 67 L C -1.463 175.472 176.870 0.107 0.000 1.013 67 L CA -0.599 54.284 54.840 0.072 0.000 0.816 67 L CB 1.307 43.353 42.059 -0.021 0.000 1.236 67 L HN 0.380 nan 8.230 nan 0.000 0.419 68 V N 5.963 125.932 119.914 0.091 0.000 2.334 68 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 68 V C -0.404 175.721 176.094 0.052 0.000 1.016 68 V CA -0.669 61.685 62.300 0.090 0.000 0.832 68 V CB 1.453 33.328 31.823 0.086 0.000 0.999 68 V HN 0.486 nan 8.190 nan 0.000 0.439 69 V N 5.219 125.152 119.914 0.032 0.000 2.313 69 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 69 V C 0.213 176.323 176.094 0.027 0.000 1.017 69 V CA -0.732 61.535 62.300 -0.054 0.000 0.823 69 V CB 0.912 32.528 31.823 -0.346 0.000 1.010 69 V HN 1.011 nan 8.190 nan 0.000 0.443 70 N N 4.880 123.625 118.700 0.074 0.000 2.667 70 N HA -0.217 4.523 4.740 -0.000 0.000 0.263 70 N C 1.187 176.777 175.510 0.135 0.000 1.038 70 N CA 1.605 54.722 53.050 0.111 0.000 0.749 70 N CB -1.064 37.523 38.487 0.166 0.000 0.892 70 N HN 1.337 nan 8.380 nan 0.000 0.546 71 G N -0.976 107.885 108.800 0.101 0.000 2.990 71 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.225 71 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.225 71 G C -0.014 174.958 174.900 0.119 0.000 1.304 71 G CA 0.480 45.638 45.100 0.096 0.000 0.816 71 G HN 0.567 nan 8.290 nan 0.000 0.528 72 D N 1.210 121.715 120.400 0.176 0.000 2.443 72 D HA 0.448 5.088 4.640 -0.000 0.000 0.234 72 D C 0.917 177.326 176.300 0.182 0.000 1.172 72 D CA 0.468 54.592 54.000 0.206 0.000 0.878 72 D CB 0.364 41.364 40.800 0.335 0.000 1.204 72 D HN 0.501 nan 8.370 nan 0.000 0.453 73 R N 1.162 121.775 120.500 0.189 0.000 2.494 73 R HA 0.636 4.976 4.340 -0.000 0.000 0.305 73 R C -0.769 175.696 176.300 0.275 0.000 0.959 73 R CA -0.615 55.625 56.100 0.232 0.000 0.864 73 R CB 0.911 31.321 30.300 0.183 0.000 1.159 73 R HN 0.395 nan 8.270 nan 0.000 0.446 74 I N 2.572 123.300 120.570 0.264 0.000 2.619 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 74 I C -0.396 175.617 176.117 -0.173 0.000 1.100 74 I CA -0.941 60.405 61.300 0.077 0.000 1.043 74 I CB 2.391 40.410 38.000 0.032 0.000 1.239 74 I HN 0.417 nan 8.210 nan 0.000 0.420 75 R N 3.803 124.082 120.500 -0.368 0.000 2.486 75 R HA 0.693 5.033 4.340 -0.000 0.000 0.286 75 R C -1.339 174.783 176.300 -0.297 0.000 0.999 75 R CA -0.534 55.186 56.100 -0.633 0.000 0.993 75 R CB 1.795 31.701 30.300 -0.656 0.000 1.084 75 R HN 0.458 nan 8.270 nan 0.000 0.487 76 V N 6.501 126.257 119.914 -0.263 0.000 2.311 76 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 76 V C 0.059 176.089 176.094 -0.107 0.000 1.022 76 V CA -0.582 61.628 62.300 -0.150 0.000 0.830 76 V CB 1.093 32.849 31.823 -0.113 0.000 1.012 76 V HN 0.605 nan 8.190 nan 0.000 0.452 77 L N 3.652 124.836 121.223 -0.066 0.000 2.360 77 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 77 L C 0.517 177.374 176.870 -0.022 0.000 1.057 77 L CA -0.541 54.261 54.840 -0.064 0.000 0.803 77 L CB 1.464 43.466 42.059 -0.096 0.000 1.207 77 L HN 0.642 nan 8.230 nan 0.000 0.445 78 A N 1.752 124.553 122.820 -0.032 0.000 3.365 78 A HA 0.308 4.628 4.320 -0.000 0.000 0.258 78 A C -0.681 176.894 177.584 -0.016 0.000 0.964 78 A CA -0.433 51.601 52.037 -0.005 0.000 0.988 78 A CB -0.097 18.900 19.000 -0.005 0.000 1.193 78 A HN 0.673 nan 8.150 nan 0.000 0.508 79 N N 0.497 119.186 118.700 -0.018 0.000 2.399 79 N HA 0.402 5.142 4.740 -0.000 0.000 0.280 79 N C 1.127 176.642 175.510 0.009 0.000 1.008 79 N CA 0.358 53.388 53.050 -0.032 0.000 0.894 79 N CB 1.663 40.095 38.487 -0.092 0.000 1.273 79 N HN 0.448 nan 8.380 nan 0.000 0.486 80 R N 2.559 123.066 120.500 0.012 0.000 2.189 80 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 80 R C 0.654 176.990 176.300 0.060 0.000 1.092 80 R CA 1.031 57.161 56.100 0.049 0.000 0.989 80 R CB -0.774 29.531 30.300 0.009 0.000 0.876 80 R HN 0.577 nan 8.270 nan 0.000 0.457 81 N N 0.189 118.873 118.700 -0.026 0.000 2.457 81 N HA 0.232 4.972 4.740 -0.000 0.000 0.250 81 N C -2.266 173.142 175.510 -0.170 0.000 0.982 81 N CA -2.752 50.232 53.050 -0.111 0.000 0.941 81 N CB 2.072 40.502 38.487 -0.096 0.000 1.120 81 N HN -0.092 nan 8.380 nan 0.000 0.505 82 P HA 0.009 nan 4.420 nan 0.000 0.221 82 P C 0.811 177.990 177.300 -0.201 0.000 1.150 82 P CA 0.720 63.662 63.100 -0.263 0.000 0.800 82 P CB 0.235 31.506 31.700 -0.714 0.000 0.787 83 A N 0.968 123.657 122.820 -0.217 0.000 2.032 83 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 83 A C 1.604 179.112 177.584 -0.127 0.000 1.165 83 A CA 1.693 53.647 52.037 -0.139 0.000 0.645 83 A CB -1.053 17.871 19.000 -0.126 0.000 0.807 83 A HN 0.440 nan 8.150 nan 0.000 0.453 84 E N -0.841 119.263 120.200 -0.159 0.000 2.685 84 E HA 0.455 4.805 4.350 -0.000 0.000 0.208 84 E C -0.605 175.839 176.600 -0.260 0.000 0.996 84 E CA -0.450 55.849 56.400 -0.168 0.000 1.054 84 E CB -0.094 29.530 29.700 -0.126 0.000 1.075 84 E HN 0.443 nan 8.360 nan 0.000 0.460 85 L N 3.072 124.059 121.223 -0.394 0.000 2.265 85 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 85 L C -2.022 174.308 176.870 -0.901 0.000 1.058 85 L CA -2.384 52.007 54.840 -0.749 0.000 0.809 85 L CB 0.911 42.340 42.059 -1.050 0.000 1.179 85 L HN -0.013 nan 8.230 nan 0.000 0.429 86 P HA -0.008 nan 4.420 nan 0.000 0.249 86 P C -0.062 177.074 177.300 -0.274 0.000 1.737 86 P CA 0.086 62.962 63.100 -0.374 0.000 1.128 86 P CB -0.227 31.336 31.700 -0.228 0.000 1.942 87 W N 1.797 123.102 121.300 0.008 0.000 2.576 87 W HA 0.093 4.753 4.660 -0.000 0.000 0.275 87 W C 2.416 178.938 176.519 0.006 0.000 1.241 87 W CA 0.310 57.660 57.345 0.010 0.000 1.328 87 W CB -0.640 28.835 29.460 0.025 0.000 1.092 87 W HN 0.215 nan 8.180 nan 0.000 0.586 88 G N 0.809 109.728 108.800 0.198 0.000 2.421 88 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.216 88 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.216 88 G C 1.294 176.245 174.900 0.085 0.000 1.171 88 G CA 1.302 46.472 45.100 0.117 0.000 0.775 88 G HN 0.332 nan 8.290 nan 0.000 0.543 89 E N 0.065 120.300 120.200 0.058 0.000 2.085 89 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 89 E C 2.421 179.062 176.600 0.068 0.000 0.994 89 E CA 0.777 57.203 56.400 0.044 0.000 0.801 89 E CB -0.210 29.499 29.700 0.015 0.000 0.743 89 E HN 0.471 nan 8.360 nan 0.000 0.453 90 L N -0.311 120.973 121.223 0.101 0.000 2.395 90 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 90 L C 1.218 178.154 176.870 0.109 0.000 1.130 90 L CA 0.395 55.308 54.840 0.121 0.000 0.826 90 L CB -0.179 41.987 42.059 0.179 0.000 0.941 90 L HN 0.351 nan 8.230 nan 0.000 0.451 91 G N 1.199 110.064 108.800 0.109 0.000 2.385 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.294 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.294 91 G C -0.207 174.733 174.900 0.066 0.000 1.070 91 G CA -0.137 45.011 45.100 0.079 0.000 1.172 91 G HN 0.057 nan 8.290 nan 0.000 0.516 92 V N 0.625 120.591 119.914 0.087 0.000 2.461 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 92 V C 1.041 177.106 176.094 -0.049 0.000 1.047 92 V CA 0.424 62.724 62.300 -0.001 0.000 0.955 92 V CB 1.556 33.348 31.823 -0.052 0.000 0.988 92 V HN 0.481 nan 8.190 nan 0.000 0.471 93 D N 2.655 123.006 120.400 -0.082 0.000 2.323 93 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 93 D C 0.018 176.250 176.300 -0.113 0.000 0.973 93 D CA 0.732 54.687 54.000 -0.075 0.000 0.890 93 D CB 0.492 41.258 40.800 -0.057 0.000 1.011 93 D HN 0.378 nan 8.370 nan 0.000 0.499 94 V N 1.410 121.225 119.914 -0.166 0.000 2.525 94 V HA 0.332 4.452 4.120 -0.000 0.000 0.299 94 V C -0.508 175.408 176.094 -0.297 0.000 1.034 94 V CA -0.912 61.270 62.300 -0.195 0.000 0.863 94 V CB 2.401 34.124 31.823 -0.166 0.000 0.999 94 V HN -0.223 nan 8.190 nan 0.000 0.423 95 V N 6.162 125.861 119.914 -0.359 0.000 2.364 95 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 95 V C 0.276 176.144 176.094 -0.377 0.000 1.036 95 V CA -0.218 61.767 62.300 -0.526 0.000 0.880 95 V CB 1.392 32.729 31.823 -0.810 0.000 0.991 95 V HN 0.840 nan 8.190 nan 0.000 0.460 96 M N 4.535 123.950 119.600 -0.307 0.000 2.135 96 M HA 0.286 4.765 4.480 -0.000 0.000 0.345 96 M C 0.011 176.232 176.300 -0.131 0.000 1.340 96 M CA -0.285 54.908 55.300 -0.179 0.000 1.162 96 M CB 0.601 33.120 32.600 -0.134 0.000 1.570 96 M HN 0.577 nan 8.290 nan 0.000 0.454 97 E N 3.135 123.293 120.200 -0.071 0.000 2.089 97 E HA 0.220 4.570 4.350 -0.000 0.000 0.284 97 E C -0.952 175.725 176.600 0.128 0.000 1.023 97 E CA -0.308 56.126 56.400 0.056 0.000 0.819 97 E CB 0.400 30.183 29.700 0.138 0.000 1.076 97 E HN 0.719 nan 8.360 nan 0.000 0.396 98 C N 3.652 123.048 119.300 0.159 0.000 2.994 98 C HA 0.188 4.648 4.460 -0.000 0.000 0.250 98 C C 1.427 176.515 174.990 0.164 0.000 1.814 98 C CA 0.174 59.281 59.018 0.149 0.000 1.730 98 C CB -1.081 26.738 27.740 0.132 0.000 3.258 98 C HN 0.843 nan 8.230 nan 0.000 0.472 99 T N -2.957 111.720 114.554 0.205 0.000 3.044 99 T HA 0.343 4.693 4.350 -0.000 0.000 0.255 99 T C 1.775 176.562 174.700 0.145 0.000 1.073 99 T CA 1.452 63.687 62.100 0.225 0.000 1.125 99 T CB 0.077 69.128 68.868 0.306 0.000 0.908 99 T HN 1.077 nan 8.240 nan 0.000 0.480 100 G N 0.389 109.207 108.800 0.029 0.000 2.195 100 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 100 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 100 G C 0.509 175.180 174.900 -0.381 0.000 0.984 100 G CA 0.217 45.213 45.100 -0.172 0.000 0.633 100 G HN 0.523 nan 8.290 nan 0.000 0.525 101 F N -0.728 119.039 119.950 -0.305 0.000 2.678 101 F HA 0.499 5.026 4.527 -0.000 0.000 0.291 101 F C 0.830 176.270 175.800 -0.599 0.000 1.123 101 F CA 0.035 57.679 58.000 -0.593 0.000 1.395 101 F CB 0.456 38.847 39.000 -1.015 0.000 1.121 101 F HN 0.078 nan 8.300 nan 0.000 0.592 102 F N 0.074 120.155 119.950 0.218 0.000 2.530 102 F HA 0.239 4.766 4.527 -0.000 0.000 0.318 102 F C 1.261 177.135 175.800 0.124 0.000 1.356 102 F CA -0.967 57.129 58.000 0.160 0.000 1.135 102 F CB -0.413 38.685 39.000 0.165 0.000 1.315 102 F HN -0.175 nan 8.300 nan 0.000 0.549 103 T N -3.766 110.905 114.554 0.195 0.000 3.060 103 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 103 T C 0.915 175.683 174.700 0.113 0.000 1.079 103 T CA 0.420 62.598 62.100 0.130 0.000 1.013 103 T CB -0.050 68.853 68.868 0.059 0.000 0.975 103 T HN 0.252 nan 8.240 nan 0.000 0.518 104 S N 0.150 115.925 115.700 0.124 0.000 2.730 104 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 104 S C 1.056 175.717 174.600 0.102 0.000 1.153 104 S CA -0.863 57.395 58.200 0.095 0.000 0.995 104 S CB 2.122 65.372 63.200 0.083 0.000 1.058 104 S HN 0.253 nan 8.310 nan 0.000 0.552 105 K N 0.417 120.863 120.400 0.076 0.000 2.057 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 105 K C 1.871 178.512 176.600 0.069 0.000 1.050 105 K CA 1.385 57.714 56.287 0.070 0.000 0.935 105 K CB -0.297 32.235 32.500 0.053 0.000 0.715 105 K HN 0.657 nan 8.250 nan 0.000 0.439 106 E N 1.046 121.285 120.200 0.064 0.000 2.068 106 E HA -0.259 4.091 4.350 -0.000 0.000 0.207 106 E C 1.936 178.569 176.600 0.056 0.000 1.032 106 E CA 1.918 58.352 56.400 0.056 0.000 0.839 106 E CB -0.126 29.609 29.700 0.058 0.000 0.758 106 E HN 0.402 nan 8.360 nan 0.000 0.457 107 K N 0.154 120.610 120.400 0.094 0.000 2.167 107 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 107 K C 2.075 178.701 176.600 0.042 0.000 1.052 107 K CA 0.832 57.181 56.287 0.103 0.000 0.956 107 K CB 0.006 32.677 32.500 0.285 0.000 0.735 107 K HN 0.055 nan 8.250 nan 0.000 0.451 108 A N 0.940 123.832 122.820 0.121 0.000 2.014 108 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 108 A C 2.001 179.649 177.584 0.107 0.000 1.163 108 A CA 1.229 53.361 52.037 0.158 0.000 0.652 108 A CB -0.346 18.765 19.000 0.186 0.000 0.808 108 A HN 0.126 nan 8.150 nan 0.000 0.449 109 S N -0.068 115.668 115.700 0.060 0.000 2.500 109 S HA 0.017 4.487 4.470 -0.000 0.000 0.239 109 S C 1.999 176.607 174.600 0.014 0.000 0.989 109 S CA 0.760 58.989 58.200 0.048 0.000 0.951 109 S CB -0.296 62.927 63.200 0.037 0.000 0.759 109 S HN 0.761 nan 8.310 nan 0.000 0.523 110 A N 0.897 123.675 122.820 -0.070 0.000 2.125 110 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 110 A C 1.716 179.233 177.584 -0.111 0.000 1.156 110 A CA 1.065 53.016 52.037 -0.144 0.000 0.671 110 A CB -0.585 18.236 19.000 -0.299 0.000 0.794 110 A HN 0.518 nan 8.150 nan 0.000 0.459 111 H N -0.748 118.348 119.070 0.043 0.000 2.395 111 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 111 H C 1.769 177.192 175.328 0.159 0.000 1.070 111 H CA 1.600 57.739 56.048 0.152 0.000 1.356 111 H CB -0.048 29.736 29.762 0.037 0.000 1.401 111 H HN 0.406 nan 8.280 nan 0.000 0.524 112 L N 0.686 122.020 121.223 0.185 0.000 2.109 112 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 112 L C 2.307 179.241 176.870 0.106 0.000 1.086 112 L CA 1.259 56.173 54.840 0.125 0.000 0.760 112 L CB -0.369 41.737 42.059 0.078 0.000 0.910 112 L HN -0.038 nan 8.230 nan 0.000 0.437 113 K N 0.012 120.457 120.400 0.074 0.000 2.148 113 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 113 K C 2.093 178.723 176.600 0.049 0.000 1.050 113 K CA 1.040 57.351 56.287 0.040 0.000 0.942 113 K CB -0.948 31.552 32.500 -0.001 0.000 0.724 113 K HN 0.308 nan 8.250 nan 0.000 0.446 114 G N -0.481 108.380 108.800 0.102 0.000 2.471 114 G HA2 0.062 4.021 3.960 -0.000 0.000 0.219 114 G HA3 0.062 4.021 3.960 -0.000 0.000 0.219 114 G C 0.449 175.441 174.900 0.154 0.000 1.125 114 G CA 0.578 45.732 45.100 0.089 0.000 0.775 114 G HN 0.443 nan 8.290 nan 0.000 0.548 115 G N -1.505 107.415 108.800 0.200 0.000 3.002 115 G HA2 0.473 4.433 3.960 -0.000 0.000 0.224 115 G HA3 0.473 4.433 3.960 -0.000 0.000 0.224 115 G C -0.314 174.698 174.900 0.187 0.000 1.013 115 G CA -0.176 45.017 45.100 0.155 0.000 1.200 115 G HN 1.435 nan 8.290 nan 0.000 0.589 116 A N 1.270 124.175 122.820 0.141 0.000 2.517 116 A HA 0.853 5.172 4.320 -0.000 0.000 0.297 116 A C 0.821 178.421 177.584 0.028 0.000 1.050 116 A CA 0.216 52.297 52.037 0.073 0.000 0.694 116 A CB 1.225 20.233 19.000 0.014 0.000 1.277 116 A HN 0.389 nan 8.150 nan 0.000 0.400 117 K N 0.333 120.733 120.400 0.001 0.000 1.970 117 K HA -0.123 4.197 4.320 -0.000 0.000 0.225 117 K C 0.194 176.788 176.600 -0.011 0.000 1.045 117 K CA 1.719 58.003 56.287 -0.005 0.000 1.002 117 K CB -0.201 32.289 32.500 -0.016 0.000 0.743 117 K HN 0.616 nan 8.250 nan 0.000 0.445 118 K N -0.629 119.749 120.400 -0.038 0.000 2.258 118 K HA 0.427 4.747 4.320 -0.000 0.000 0.236 118 K C -1.291 175.266 176.600 -0.072 0.000 1.008 118 K CA -0.599 55.667 56.287 -0.034 0.000 0.869 118 K CB 2.319 34.801 32.500 -0.031 0.000 1.171 118 K HN -0.093 nan 8.250 nan 0.000 0.447 119 V N 2.088 121.972 119.914 -0.051 0.000 2.841 119 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 119 V C -1.106 174.956 176.094 -0.053 0.000 1.090 119 V CA -0.813 61.440 62.300 -0.078 0.000 0.930 119 V CB 1.806 33.615 31.823 -0.025 0.000 1.014 119 V HN 0.557 nan 8.190 nan 0.000 0.425 120 I N 4.588 125.113 120.570 -0.076 0.000 2.410 120 I HA 0.522 4.692 4.170 -0.000 0.000 0.286 120 I C -0.638 175.474 176.117 -0.008 0.000 1.009 120 I CA -0.502 60.772 61.300 -0.045 0.000 1.111 120 I CB 1.809 39.764 38.000 -0.076 0.000 1.262 120 I HN 0.391 nan 8.210 nan 0.000 0.443 121 I N 4.998 125.590 120.570 0.036 0.000 2.352 121 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 121 I C 1.110 177.299 176.117 0.120 0.000 1.036 121 I CA 0.060 61.410 61.300 0.083 0.000 1.336 121 I CB 1.361 39.417 38.000 0.094 0.000 1.407 121 I HN 0.693 nan 8.210 nan 0.000 0.497 122 S N 5.683 121.478 115.700 0.159 0.000 3.456 122 S HA 0.653 5.123 4.470 -0.000 0.000 0.229 122 S C 0.046 174.819 174.600 0.288 0.000 1.416 122 S CA -0.252 58.138 58.200 0.316 0.000 1.197 122 S CB -0.364 63.017 63.200 0.302 0.000 1.201 122 S HN 0.781 nan 8.310 nan 0.000 0.479 123 A N 1.031 123.991 122.820 0.234 0.000 2.522 123 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 123 A C -3.386 174.259 177.584 0.103 0.000 1.039 123 A CA -1.406 50.689 52.037 0.096 0.000 0.643 123 A CB -0.062 18.954 19.000 0.027 0.000 1.310 123 A HN 0.331 nan 8.150 nan 0.000 0.436 124 P HA 0.389 nan 4.420 nan 0.000 0.268 124 P C 0.383 177.708 177.300 0.043 0.000 1.205 124 P CA 0.638 63.769 63.100 0.051 0.000 0.771 124 P CB 0.808 32.525 31.700 0.028 0.000 0.858 125 G N 1.617 110.442 108.800 0.042 0.000 2.488 125 G HA2 0.537 4.497 3.960 -0.000 0.000 0.318 125 G HA3 0.537 4.497 3.960 -0.000 0.000 0.318 125 G C 0.011 174.930 174.900 0.031 0.000 1.188 125 G CA -0.669 44.455 45.100 0.040 0.000 0.944 125 G HN 0.569 nan 8.290 nan 0.000 0.495 126 G N -1.704 107.117 108.800 0.035 0.000 2.569 126 G HA2 0.464 4.424 3.960 -0.000 0.000 0.249 126 G HA3 0.464 4.424 3.960 -0.000 0.000 0.249 126 G C 1.198 176.112 174.900 0.024 0.000 1.216 126 G CA 0.503 45.621 45.100 0.029 0.000 0.845 126 G HN 0.994 nan 8.290 nan 0.000 0.568 127 K N -0.087 120.325 120.400 0.020 0.000 2.444 127 K HA -0.160 4.160 4.320 -0.000 0.000 0.200 127 K C 1.651 178.260 176.600 0.016 0.000 1.045 127 K CA 2.213 58.509 56.287 0.016 0.000 0.934 127 K CB -0.532 31.977 32.500 0.015 0.000 0.756 127 K HN 0.781 nan 8.250 nan 0.000 0.477 128 D N -0.605 119.808 120.400 0.021 0.000 2.349 128 D HA 0.004 4.644 4.640 -0.000 0.000 0.214 128 D C 0.755 177.068 176.300 0.022 0.000 1.063 128 D CA 0.491 54.504 54.000 0.023 0.000 0.847 128 D CB -1.002 39.815 40.800 0.029 0.000 0.933 128 D HN 0.403 nan 8.370 nan 0.000 0.513 129 V N -1.254 118.670 119.914 0.016 0.000 2.924 129 V HA 0.112 4.232 4.120 -0.000 0.000 0.305 129 V C 1.001 177.081 176.094 -0.023 0.000 1.073 129 V CA -0.261 62.043 62.300 0.006 0.000 1.098 129 V CB 1.073 32.899 31.823 0.006 0.000 1.000 129 V HN -0.267 nan 8.190 nan 0.000 0.484 130 D N 2.487 122.861 120.400 -0.044 0.000 2.123 130 D HA 0.145 4.785 4.640 -0.000 0.000 0.196 130 D C 0.726 176.861 176.300 -0.274 0.000 0.992 130 D CA 2.395 56.329 54.000 -0.111 0.000 0.833 130 D CB 0.080 40.828 40.800 -0.087 0.000 0.954 130 D HN 1.126 nan 8.370 nan 0.000 0.455 131 A N -1.568 121.100 122.820 -0.253 0.000 2.601 131 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 131 A C -1.212 176.310 177.584 -0.104 0.000 1.075 131 A CA -0.608 51.303 52.037 -0.211 0.000 0.671 131 A CB 1.457 20.250 19.000 -0.345 0.000 1.277 131 A HN -0.099 nan 8.150 nan 0.000 0.417 132 T N 2.135 116.652 114.554 -0.061 0.000 2.864 132 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 132 T C -0.744 173.954 174.700 -0.004 0.000 1.011 132 T CA -0.171 61.918 62.100 -0.018 0.000 0.975 132 T CB 0.327 69.194 68.868 -0.002 0.000 0.962 132 T HN 0.437 nan 8.240 nan 0.000 0.448 133 I N 3.635 124.211 120.570 0.010 0.000 2.389 133 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 133 I C -0.101 176.037 176.117 0.036 0.000 0.999 133 I CA -0.992 60.325 61.300 0.027 0.000 1.129 133 I CB 1.730 39.759 38.000 0.048 0.000 1.288 133 I HN 0.297 nan 8.210 nan 0.000 0.444 134 V N 7.617 127.552 119.914 0.035 0.000 2.304 134 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 134 V C -0.075 176.042 176.094 0.037 0.000 1.036 134 V CA -0.704 61.617 62.300 0.035 0.000 0.840 134 V CB 0.448 32.285 31.823 0.023 0.000 1.036 134 V HN 0.522 nan 8.190 nan 0.000 0.466 135 Y N 4.265 124.504 120.300 -0.101 0.000 2.810 135 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 135 Y C 1.422 177.205 175.900 -0.195 0.000 1.243 135 Y CA 1.885 59.869 58.100 -0.194 0.000 1.537 135 Y CB 0.625 38.934 38.460 -0.251 0.000 1.265 135 Y HN 0.871 nan 8.280 nan 0.000 0.572 136 G N 2.677 111.080 108.800 -0.661 0.000 2.195 136 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.246 136 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.246 136 G C 0.389 175.235 174.900 -0.090 0.000 0.984 136 G CA 0.368 45.269 45.100 -0.332 0.000 0.633 136 G HN 0.716 nan 8.290 nan 0.000 0.525 137 V N 0.401 120.289 119.914 -0.043 0.000 3.219 137 V HA 0.270 4.390 4.120 -0.000 0.000 0.240 137 V C 1.223 177.323 176.094 0.010 0.000 1.222 137 V CA 1.557 63.852 62.300 -0.008 0.000 1.181 137 V CB 0.475 32.291 31.823 -0.012 0.000 0.941 137 V HN 0.757 nan 8.190 nan 0.000 0.471 138 N N 0.311 119.033 118.700 0.037 0.000 2.527 138 N HA -0.037 4.703 4.740 -0.000 0.000 0.279 138 N C 0.843 176.367 175.510 0.023 0.000 1.571 138 N CA -0.119 52.937 53.050 0.010 0.000 0.858 138 N CB -0.673 37.812 38.487 -0.005 0.000 1.422 138 N HN 0.628 nan 8.380 nan 0.000 0.491 139 H N -0.605 118.368 119.070 -0.162 0.000 2.553 139 H HA 0.198 4.754 4.556 -0.000 0.000 0.269 139 H C -0.429 174.850 175.328 -0.082 0.000 1.011 139 H CA 0.281 56.247 56.048 -0.136 0.000 1.150 139 H CB 0.023 29.618 29.762 -0.278 0.000 1.339 139 H HN 0.094 nan 8.280 nan 0.000 0.604 140 D N 1.390 121.602 120.400 -0.313 0.000 2.183 140 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 140 D C 2.347 178.592 176.300 -0.091 0.000 0.962 140 D CA 1.387 55.237 54.000 -0.249 0.000 0.849 140 D CB -0.527 40.134 40.800 -0.232 0.000 0.978 140 D HN 0.384 nan 8.370 nan 0.000 0.488 141 V N -0.570 119.316 119.914 -0.046 0.000 3.244 141 V HA -0.115 4.004 4.120 -0.000 0.000 0.273 141 V C 0.937 177.093 176.094 0.104 0.000 1.180 141 V CA 0.480 62.792 62.300 0.019 0.000 1.182 141 V CB -1.658 30.173 31.823 0.013 0.000 0.796 141 V HN 0.073 nan 8.190 nan 0.000 0.543 142 L N 1.067 122.342 121.223 0.085 0.000 2.461 142 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 142 L C 0.386 177.335 176.870 0.131 0.000 1.197 142 L CA 0.629 55.578 54.840 0.181 0.000 0.836 142 L CB 0.338 42.465 42.059 0.114 0.000 1.105 142 L HN 0.264 nan 8.230 nan 0.000 0.477 143 K N 0.782 121.259 120.400 0.128 0.000 2.532 143 K HA 0.413 4.733 4.320 -0.000 0.000 0.265 143 K C 0.132 176.631 176.600 -0.169 0.000 0.948 143 K CA -0.627 55.573 56.287 -0.145 0.000 0.842 143 K CB 1.912 34.170 32.500 -0.405 0.000 1.392 143 K HN 0.525 nan 8.250 nan 0.000 0.436 144 A N 0.936 123.683 122.820 -0.123 0.000 2.121 144 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 144 A C 1.768 179.294 177.584 -0.096 0.000 1.154 144 A CA 1.497 53.488 52.037 -0.076 0.000 0.679 144 A CB -0.358 18.610 19.000 -0.053 0.000 0.795 144 A HN 0.867 nan 8.150 nan 0.000 0.458 145 E N -0.152 119.932 120.200 -0.193 0.000 2.150 145 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 145 E C -0.113 176.437 176.600 -0.083 0.000 0.985 145 E CA 0.194 56.495 56.400 -0.165 0.000 0.814 145 E CB -0.139 29.422 29.700 -0.232 0.000 0.752 145 E HN 0.840 nan 8.360 nan 0.000 0.466 146 H N -0.081 118.988 119.070 -0.000 0.000 2.975 146 H HA 0.001 4.557 4.556 -0.000 0.000 0.303 146 H C 1.197 176.525 175.328 0.000 0.000 1.023 146 H CA 0.392 56.441 56.048 0.002 0.000 1.473 146 H CB 1.145 30.908 29.762 0.002 0.000 1.498 146 H HN 0.142 nan 8.280 nan 0.000 0.549 147 T N -0.426 114.207 114.554 0.131 0.000 3.034 147 T HA 0.120 4.470 4.350 -0.000 0.000 0.248 147 T C 0.466 175.196 174.700 0.050 0.000 1.040 147 T CA -0.092 62.049 62.100 0.068 0.000 1.107 147 T CB 0.443 69.342 68.868 0.052 0.000 0.932 147 T HN 0.240 nan 8.240 nan 0.000 0.474 148 V N 3.411 123.356 119.914 0.052 0.000 2.398 148 V HA 0.555 4.675 4.120 -0.000 0.000 0.282 148 V C -0.369 175.730 176.094 0.008 0.000 1.014 148 V CA -1.304 61.016 62.300 0.033 0.000 0.838 148 V CB 0.964 32.816 31.823 0.048 0.000 1.018 148 V HN 0.613 nan 8.190 nan 0.000 0.432 149 I N 1.157 121.723 120.570 -0.007 0.000 3.100 149 I HA 0.916 5.086 4.170 -0.000 0.000 0.312 149 I C -0.107 176.008 176.117 -0.004 0.000 1.063 149 I CA -0.550 60.730 61.300 -0.033 0.000 1.031 149 I CB 2.382 40.347 38.000 -0.057 0.000 1.243 149 I HN 0.434 nan 8.210 nan 0.000 0.483 150 S N 1.319 117.017 115.700 -0.003 0.000 2.500 150 S HA 0.380 4.850 4.470 -0.000 0.000 0.301 150 S C 0.009 174.631 174.600 0.036 0.000 1.092 150 S CA -0.647 57.572 58.200 0.033 0.000 1.030 150 S CB 1.114 64.339 63.200 0.042 0.000 1.031 150 S HN 0.736 nan 8.310 nan 0.000 0.483 151 N N 2.940 121.679 118.700 0.066 0.000 2.314 151 N HA 0.360 5.100 4.740 -0.000 0.000 0.200 151 N C 0.702 176.305 175.510 0.155 0.000 1.135 151 N CA 0.729 53.793 53.050 0.023 0.000 0.835 151 N CB -0.399 38.001 38.487 -0.145 0.000 0.989 151 N HN 0.957 nan 8.380 nan 0.000 0.478 152 A N -0.589 122.340 122.820 0.181 0.000 6.088 152 A HA -0.192 4.128 4.320 -0.000 0.000 0.261 152 A C 0.291 178.068 177.584 0.322 0.000 2.138 152 A CA 0.772 52.927 52.037 0.197 0.000 0.708 152 A CB -1.999 17.089 19.000 0.147 0.000 1.068 152 A HN 0.686 nan 8.150 nan 0.000 0.364 153 S N -1.526 114.305 115.700 0.218 0.000 2.704 153 S HA 0.528 4.997 4.470 -0.000 0.000 0.305 153 S C 1.447 176.143 174.600 0.161 0.000 1.107 153 S CA 0.184 58.417 58.200 0.056 0.000 0.993 153 S CB 0.929 64.114 63.200 -0.024 0.000 1.110 153 S HN 2.436 nan 8.310 nan 0.000 0.534 154 C N 0.372 119.612 119.300 -0.101 0.000 2.385 154 C HA -0.119 4.341 4.460 -0.000 0.000 0.275 154 C C 2.483 177.539 174.990 0.111 0.000 1.207 154 C CA 1.591 60.739 59.018 0.216 0.000 1.760 154 C CB -2.410 25.483 27.740 0.255 0.000 2.051 154 C HN 0.910 nan 8.230 nan 0.000 0.467 155 T N 0.515 115.124 114.554 0.092 0.000 2.788 155 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 155 T C 1.848 176.447 174.700 -0.168 0.000 1.044 155 T CA 2.261 64.283 62.100 -0.129 0.000 1.139 155 T CB -0.656 68.260 68.868 0.080 0.000 0.867 155 T HN 0.710 nan 8.240 nan 0.000 0.454 156 T N 2.241 116.777 114.554 -0.030 0.000 2.812 156 T HA -0.043 4.307 4.350 -0.000 0.000 0.264 156 T C 1.997 176.688 174.700 -0.014 0.000 1.042 156 T CA 0.717 62.811 62.100 -0.011 0.000 1.140 156 T CB -0.348 68.542 68.868 0.037 0.000 0.870 156 T HN 0.415 nan 8.240 nan 0.000 0.445 157 N N 0.439 119.161 118.700 0.036 0.000 2.364 157 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 157 N C 2.076 177.558 175.510 -0.046 0.000 1.022 157 N CA 0.914 53.983 53.050 0.032 0.000 0.883 157 N CB -0.216 38.340 38.487 0.116 0.000 0.965 157 N HN 0.398 nan 8.380 nan 0.000 0.438 158 C N 0.214 119.402 119.300 -0.188 0.000 2.519 158 C HA 0.129 4.589 4.460 -0.000 0.000 0.281 158 C C 2.555 177.445 174.990 -0.166 0.000 1.331 158 C CA -0.117 58.741 59.018 -0.266 0.000 1.725 158 C CB -1.011 26.274 27.740 -0.757 0.000 2.079 158 C HN 0.298 nan 8.230 nan 0.000 0.496 159 L N 2.156 123.284 121.223 -0.160 0.000 2.072 159 L HA 0.187 4.527 4.340 -0.000 0.000 0.205 159 L C 2.610 179.452 176.870 -0.046 0.000 1.079 159 L CA 2.407 57.195 54.840 -0.087 0.000 0.752 159 L CB -1.181 40.832 42.059 -0.076 0.000 0.906 159 L HN 0.381 nan 8.230 nan 0.000 0.436 160 A N 0.375 123.170 122.820 -0.041 0.000 1.845 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 160 A C 0.059 177.628 177.584 -0.024 0.000 1.195 160 A CA 1.893 53.912 52.037 -0.029 0.000 0.616 160 A CB -2.126 16.862 19.000 -0.019 0.000 0.832 160 A HN 0.427 nan 8.150 nan 0.000 0.443 161 P HA -0.142 nan 4.420 nan 0.000 0.219 161 P C 1.635 178.935 177.300 -0.000 0.000 1.146 161 P CA 0.720 63.818 63.100 -0.003 0.000 0.808 161 P CB -0.103 31.607 31.700 0.016 0.000 0.779 162 L N -0.891 120.337 121.223 0.009 0.000 2.072 162 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 162 L C 2.192 179.067 176.870 0.008 0.000 1.079 162 L CA 1.544 56.407 54.840 0.038 0.000 0.752 162 L CB -0.606 41.489 42.059 0.061 0.000 0.906 162 L HN -0.111 nan 8.230 nan 0.000 0.436 163 V N -0.345 119.556 119.914 -0.022 0.000 2.649 163 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 163 V C 2.524 178.558 176.094 -0.100 0.000 1.054 163 V CA 1.511 63.768 62.300 -0.073 0.000 1.073 163 V CB -0.105 31.664 31.823 -0.090 0.000 0.699 163 V HN 0.431 nan 8.190 nan 0.000 0.463 164 K N 0.387 120.745 120.400 -0.071 0.000 2.009 164 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 164 K C -0.282 176.272 176.600 -0.076 0.000 1.049 164 K CA 2.226 58.470 56.287 -0.071 0.000 0.929 164 K CB -1.090 31.380 32.500 -0.050 0.000 0.714 164 K HN 0.446 nan 8.250 nan 0.000 0.440 165 P HA -0.092 nan 4.420 nan 0.000 0.219 165 P C 1.160 178.415 177.300 -0.075 0.000 1.150 165 P CA 1.055 64.113 63.100 -0.070 0.000 0.814 165 P CB 0.050 31.705 31.700 -0.075 0.000 0.787 166 L N -0.798 120.374 121.223 -0.085 0.000 2.141 166 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 166 L C 2.378 179.160 176.870 -0.147 0.000 1.094 166 L CA 1.430 56.222 54.840 -0.080 0.000 0.763 166 L CB -0.940 41.096 42.059 -0.038 0.000 0.908 166 L HN 0.043 nan 8.230 nan 0.000 0.437 167 N N 0.160 118.752 118.700 -0.180 0.000 2.080 167 N HA -0.205 4.535 4.740 -0.000 0.000 0.189 167 N C 1.494 176.941 175.510 -0.105 0.000 1.036 167 N CA 1.628 54.573 53.050 -0.175 0.000 0.846 167 N CB -0.021 38.368 38.487 -0.164 0.000 1.015 167 N HN 0.108 nan 8.380 nan 0.000 0.423 168 D N -0.082 120.269 120.400 -0.083 0.000 2.116 168 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 168 D C 1.482 177.753 176.300 -0.048 0.000 0.998 168 D CA 1.176 55.140 54.000 -0.059 0.000 0.836 168 D CB -0.005 40.764 40.800 -0.052 0.000 0.951 168 D HN 0.328 nan 8.370 nan 0.000 0.449 169 K N -0.570 119.803 120.400 -0.045 0.000 2.348 169 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 169 K C 1.942 178.532 176.600 -0.017 0.000 1.052 169 K CA 0.098 56.368 56.287 -0.029 0.000 1.004 169 K CB 1.200 33.684 32.500 -0.027 0.000 0.873 169 K HN 0.248 nan 8.250 nan 0.000 0.523 170 I N -0.609 119.950 120.570 -0.019 0.000 3.971 170 I HA 0.113 4.283 4.170 -0.000 0.000 0.303 170 I C 0.225 176.337 176.117 -0.008 0.000 1.233 170 I CA 0.185 61.490 61.300 0.008 0.000 1.346 170 I CB 0.661 38.697 38.000 0.059 0.000 1.273 170 I HN 0.117 nan 8.210 nan 0.000 0.448 171 G N 3.185 111.950 108.800 -0.058 0.000 3.307 171 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 171 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 171 G C -1.011 173.821 174.900 -0.114 0.000 0.983 171 G CA -0.698 44.356 45.100 -0.076 0.000 0.804 171 G HN 0.207 nan 8.290 nan 0.000 0.531 172 L N 2.350 123.453 121.223 -0.199 0.000 2.280 172 L HA 0.588 4.927 4.340 -0.000 0.000 0.287 172 L C 1.308 178.117 176.870 -0.103 0.000 1.023 172 L CA -0.693 53.990 54.840 -0.262 0.000 0.819 172 L CB 1.143 42.898 42.059 -0.507 0.000 1.212 172 L HN 0.896 nan 8.230 nan 0.000 0.420 173 E N 2.314 122.505 120.200 -0.015 0.000 2.014 173 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 173 E C -0.061 176.546 176.600 0.012 0.000 0.980 173 E CA 1.260 57.665 56.400 0.010 0.000 0.807 173 E CB 0.350 30.073 29.700 0.039 0.000 0.770 173 E HN 0.751 nan 8.360 nan 0.000 0.451 174 T N -2.482 112.099 114.554 0.046 0.000 2.864 174 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 174 T C -0.239 174.521 174.700 0.100 0.000 1.166 174 T CA -0.525 61.602 62.100 0.045 0.000 1.007 174 T CB 1.976 70.870 68.868 0.043 0.000 1.219 174 T HN 0.185 nan 8.240 nan 0.000 0.506 175 G N 0.338 109.188 108.800 0.084 0.000 2.696 175 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 175 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 175 G C -1.893 173.053 174.900 0.076 0.000 1.398 175 G CA -0.996 44.185 45.100 0.135 0.000 0.920 175 G HN 0.876 nan 8.290 nan 0.000 0.492 176 L N 1.516 122.779 121.223 0.066 0.000 2.410 176 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 176 L C -0.292 176.564 176.870 -0.023 0.000 0.983 176 L CA -0.733 54.118 54.840 0.019 0.000 0.822 176 L CB 2.484 44.555 42.059 0.019 0.000 1.285 176 L HN 0.491 nan 8.230 nan 0.000 0.409 177 M N 2.235 121.795 119.600 -0.067 0.000 2.364 177 M HA 0.518 4.998 4.480 -0.000 0.000 0.334 177 M C -1.219 174.918 176.300 -0.271 0.000 1.107 177 M CA -0.100 55.130 55.300 -0.116 0.000 0.988 177 M CB 2.080 34.637 32.600 -0.072 0.000 1.673 177 M HN 0.517 nan 8.290 nan 0.000 0.441 178 T N 2.667 117.048 114.554 -0.289 0.000 2.786 178 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 178 T C -0.559 174.033 174.700 -0.180 0.000 0.992 178 T CA -0.325 61.541 62.100 -0.391 0.000 0.954 178 T CB 1.333 69.987 68.868 -0.356 0.000 0.934 178 T HN 0.706 nan 8.240 nan 0.000 0.440 179 T N 3.887 118.384 114.554 -0.096 0.000 2.767 179 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 179 T C -0.166 174.567 174.700 0.056 0.000 0.973 179 T CA -0.698 61.423 62.100 0.036 0.000 0.996 179 T CB -0.030 68.945 68.868 0.179 0.000 0.927 179 T HN 0.448 nan 8.240 nan 0.000 0.456 180 I N 6.216 126.801 120.570 0.025 0.000 2.297 180 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 180 I C 0.220 176.353 176.117 0.026 0.000 1.033 180 I CA -0.703 60.613 61.300 0.027 0.000 1.253 180 I CB 0.479 38.465 38.000 -0.022 0.000 1.396 180 I HN 0.522 nan 8.210 nan 0.000 0.476 181 H N 5.618 124.669 119.070 -0.031 0.000 2.600 181 H HA 0.572 5.128 4.556 -0.000 0.000 0.357 181 H C -0.509 174.775 175.328 -0.073 0.000 1.106 181 H CA -0.677 55.331 56.048 -0.066 0.000 1.193 181 H CB 2.115 31.869 29.762 -0.014 0.000 1.594 181 H HN 0.706 nan 8.280 nan 0.000 0.526 182 A N 3.917 126.670 122.820 -0.111 0.000 2.536 182 A HA 0.090 4.410 4.320 -0.000 0.000 0.234 182 A C -0.397 177.275 177.584 0.147 0.000 1.076 182 A CA -0.008 51.968 52.037 -0.101 0.000 0.769 182 A CB -0.443 18.414 19.000 -0.238 0.000 1.020 182 A HN 0.620 nan 8.150 nan 0.000 0.508 183 Y N 0.223 120.584 120.300 0.103 0.000 2.357 183 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 183 Y C 0.750 176.695 175.900 0.075 0.000 1.260 183 Y CA -0.543 57.601 58.100 0.074 0.000 1.425 183 Y CB -0.306 38.175 38.460 0.036 0.000 1.326 183 Y HN 0.772 nan 8.280 nan 0.000 0.580 184 T N -2.127 112.598 114.554 0.285 0.000 2.858 184 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 184 T C 0.285 175.059 174.700 0.124 0.000 1.052 184 T CA -1.036 61.179 62.100 0.192 0.000 1.009 184 T CB 1.143 70.073 68.868 0.103 0.000 1.241 184 T HN 0.567 nan 8.240 nan 0.000 0.542 185 N N 1.273 120.029 118.700 0.093 0.000 2.515 185 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 185 N C 1.095 176.636 175.510 0.052 0.000 1.109 185 N CA 0.642 53.731 53.050 0.065 0.000 0.903 185 N CB -0.234 38.295 38.487 0.070 0.000 0.969 185 N HN 0.742 nan 8.380 nan 0.000 0.450 186 D N -0.761 119.669 120.400 0.050 0.000 2.349 186 D HA -0.059 4.581 4.640 -0.000 0.000 0.224 186 D C 0.468 176.844 176.300 0.126 0.000 1.029 186 D CA 0.290 54.342 54.000 0.086 0.000 0.879 186 D CB 0.173 41.015 40.800 0.070 0.000 0.906 186 D HN 0.246 nan 8.370 nan 0.000 0.528 187 Q N -0.046 119.772 119.800 0.030 0.000 2.166 187 Q HA 0.509 4.849 4.340 -0.000 0.000 0.226 187 Q C -0.130 175.853 176.000 -0.028 0.000 0.989 187 Q CA -1.067 54.710 55.803 -0.043 0.000 0.966 187 Q CB 2.520 31.221 28.738 -0.062 0.000 1.173 187 Q HN 0.121 nan 8.270 nan 0.000 0.509 188 V N -1.912 117.964 119.914 -0.063 0.000 2.864 188 V HA 0.358 4.478 4.120 -0.000 0.000 0.314 188 V C 0.301 176.342 176.094 -0.087 0.000 1.073 188 V CA -0.667 61.606 62.300 -0.045 0.000 0.956 188 V CB 1.207 33.023 31.823 -0.012 0.000 1.023 188 V HN 0.809 nan 8.190 nan 0.000 0.435 189 L N 1.344 122.522 121.223 -0.075 0.000 2.068 189 L HA 0.198 4.538 4.340 -0.000 0.000 0.204 189 L C 1.398 178.228 176.870 -0.067 0.000 1.076 189 L CA 1.999 56.789 54.840 -0.084 0.000 0.753 189 L CB 0.045 42.066 42.059 -0.063 0.000 0.910 189 L HN 0.982 nan 8.230 nan 0.000 0.439 190 T N -1.434 113.087 114.554 -0.056 0.000 2.909 190 T HA 0.214 4.564 4.350 -0.000 0.000 0.299 190 T C -1.310 173.365 174.700 -0.041 0.000 1.073 190 T CA -0.953 61.108 62.100 -0.066 0.000 0.999 190 T CB 1.115 69.938 68.868 -0.075 0.000 1.098 190 T HN -0.079 nan 8.240 nan 0.000 0.477 191 D N 2.148 122.523 120.400 -0.043 0.000 2.662 191 D HA 0.324 4.964 4.640 -0.000 0.000 0.233 191 D C 0.030 176.332 176.300 0.003 0.000 1.129 191 D CA 0.867 54.853 54.000 -0.023 0.000 0.851 191 D CB 0.440 41.226 40.800 -0.024 0.000 1.152 191 D HN 0.403 nan 8.370 nan 0.000 0.507 192 V N 2.881 122.809 119.914 0.022 0.000 3.279 192 V HA 0.216 4.336 4.120 -0.000 0.000 0.296 192 V C -1.441 174.715 176.094 0.103 0.000 1.470 192 V CA -1.159 61.181 62.300 0.066 0.000 1.065 192 V CB 1.530 33.394 31.823 0.068 0.000 1.124 192 V HN 0.500 nan 8.190 nan 0.000 0.461 193 Y N 4.365 124.686 120.300 0.035 0.000 2.987 193 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 193 Y C -0.153 175.808 175.900 0.100 0.000 1.272 193 Y CA 1.467 59.595 58.100 0.047 0.000 1.562 193 Y CB 0.001 38.472 38.460 0.018 0.000 1.253 193 Y HN 0.822 nan 8.280 nan 0.000 0.604 194 H N 5.305 123.768 119.070 -1.011 0.000 3.094 194 H HA 0.109 4.665 4.556 -0.000 0.000 0.346 194 H C 0.223 175.036 175.328 -0.859 0.000 1.238 194 H CA -0.022 55.508 56.048 -0.864 0.000 1.209 194 H CB 1.569 31.121 29.762 -0.350 0.000 1.911 194 H HN 0.845 nan 8.280 nan 0.000 0.540 195 E N 1.541 121.423 120.200 -0.531 0.000 2.274 195 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 195 E C -0.306 176.287 176.600 -0.011 0.000 0.996 195 E CA 0.613 56.888 56.400 -0.208 0.000 0.840 195 E CB 0.434 30.059 29.700 -0.125 0.000 0.772 195 E HN 0.308 nan 8.360 nan 0.000 0.491 196 D N 0.393 120.898 120.400 0.175 0.000 2.233 196 D HA 0.093 4.733 4.640 -0.000 0.000 0.240 196 D C 0.504 176.769 176.300 -0.058 0.000 1.074 196 D CA -0.662 53.359 54.000 0.036 0.000 0.838 196 D CB 1.549 42.349 40.800 0.001 0.000 1.124 196 D HN -0.099 nan 8.370 nan 0.000 0.475 197 L N 3.692 124.877 121.223 -0.062 0.000 2.376 197 L HA 0.135 4.475 4.340 -0.000 0.000 0.219 197 L C 2.223 179.040 176.870 -0.088 0.000 1.133 197 L CA 1.057 55.858 54.840 -0.066 0.000 0.816 197 L CB -0.499 41.537 42.059 -0.039 0.000 0.933 197 L HN 0.475 nan 8.230 nan 0.000 0.449 198 R N -1.137 119.299 120.500 -0.107 0.000 2.100 198 R HA 0.049 4.389 4.340 -0.000 0.000 0.220 198 R C 2.068 178.267 176.300 -0.168 0.000 1.091 198 R CA 0.520 56.553 56.100 -0.111 0.000 0.986 198 R CB -0.062 30.184 30.300 -0.090 0.000 0.888 198 R HN 0.219 nan 8.270 nan 0.000 0.444 199 R N 0.187 120.510 120.500 -0.295 0.000 2.276 199 R HA 0.079 4.418 4.340 -0.000 0.000 0.203 199 R C 1.717 177.751 176.300 -0.444 0.000 1.017 199 R CA 0.668 56.480 56.100 -0.480 0.000 1.010 199 R CB 0.116 29.860 30.300 -0.928 0.000 0.900 199 R HN 0.142 nan 8.270 nan 0.000 0.469 200 A N 1.070 123.730 122.820 -0.266 0.000 2.209 200 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 200 A C 0.475 178.012 177.584 -0.078 0.000 1.158 200 A CA 0.531 52.501 52.037 -0.112 0.000 0.742 200 A CB 0.067 19.027 19.000 -0.067 0.000 0.790 200 A HN 0.002 nan 8.150 nan 0.000 0.472 201 R N 0.144 120.589 120.500 -0.091 0.000 2.540 201 R HA 0.320 4.660 4.340 -0.000 0.000 0.287 201 R C 0.081 176.349 176.300 -0.053 0.000 0.980 201 R CA -0.400 55.666 56.100 -0.058 0.000 0.966 201 R CB 0.448 30.721 30.300 -0.045 0.000 1.106 201 R HN 0.177 nan 8.270 nan 0.000 0.480 202 S N 1.282 116.958 115.700 -0.040 0.000 2.811 202 S HA -0.030 4.440 4.470 -0.000 0.000 0.325 202 S C 1.391 175.995 174.600 0.008 0.000 1.224 202 S CA 0.276 58.458 58.200 -0.030 0.000 1.125 202 S CB 0.151 63.324 63.200 -0.045 0.000 0.867 202 S HN 0.631 nan 8.310 nan 0.000 0.512 203 A N 4.372 127.172 122.820 -0.033 0.000 2.121 203 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 203 A C 2.239 179.878 177.584 0.091 0.000 1.154 203 A CA 1.631 53.668 52.037 -0.000 0.000 0.679 203 A CB -0.915 18.019 19.000 -0.110 0.000 0.795 203 A HN 1.026 nan 8.150 nan 0.000 0.458 204 T N -4.997 109.613 114.554 0.094 0.000 3.067 204 T HA 0.035 4.385 4.350 -0.000 0.000 0.257 204 T C 1.214 175.996 174.700 0.137 0.000 1.105 204 T CA 1.413 63.617 62.100 0.173 0.000 1.104 204 T CB -0.296 68.691 68.868 0.199 0.000 0.925 204 T HN 0.540 nan 8.240 nan 0.000 0.498 205 H N -0.283 118.805 119.070 0.029 0.000 3.058 205 H HA 0.568 5.124 4.556 -0.000 0.000 0.266 205 H C -0.025 175.317 175.328 0.023 0.000 1.135 205 H CA -0.402 55.660 56.048 0.023 0.000 1.174 205 H CB 0.979 30.745 29.762 0.008 0.000 1.581 205 H HN 0.224 nan 8.280 nan 0.000 0.553 206 S N 0.412 116.183 115.700 0.117 0.000 2.599 206 S HA 0.348 4.818 4.470 -0.000 0.000 0.287 206 S C -0.856 173.781 174.600 0.061 0.000 1.105 206 S CA -0.977 57.267 58.200 0.073 0.000 0.899 206 S CB 2.193 65.426 63.200 0.055 0.000 1.100 206 S HN 0.194 nan 8.310 nan 0.000 0.482 207 Q N 1.428 121.256 119.800 0.047 0.000 2.288 207 Q HA 0.478 4.818 4.340 -0.000 0.000 0.258 207 Q C -0.863 175.159 176.000 0.036 0.000 0.957 207 Q CA 0.271 56.101 55.803 0.046 0.000 0.919 207 Q CB 0.748 29.512 28.738 0.043 0.000 1.185 207 Q HN 0.492 nan 8.270 nan 0.000 0.408 208 I N 4.344 124.937 120.570 0.037 0.000 2.521 208 I HA 0.272 4.442 4.170 -0.000 0.000 0.277 208 I C -2.417 173.710 176.117 0.017 0.000 1.054 208 I CA -2.449 58.858 61.300 0.012 0.000 1.117 208 I CB 1.622 39.620 38.000 -0.004 0.000 1.217 208 I HN 0.288 nan 8.210 nan 0.000 0.469 209 P HA 0.114 nan 4.420 nan 0.000 0.268 209 P C -0.319 176.973 177.300 -0.013 0.000 1.205 209 P CA 0.179 63.289 63.100 0.017 0.000 0.771 209 P CB 0.871 32.530 31.700 -0.069 0.000 0.858 210 T N 1.568 116.137 114.554 0.026 0.000 2.982 210 T HA 0.271 4.621 4.350 -0.000 0.000 0.321 210 T C -0.822 173.901 174.700 0.039 0.000 1.229 210 T CA -0.906 61.191 62.100 -0.005 0.000 1.044 210 T CB 0.779 69.626 68.868 -0.034 0.000 1.184 210 T HN 0.163 nan 8.240 nan 0.000 0.477 211 K N 1.842 122.248 120.400 0.011 0.000 2.355 211 K HA 0.464 4.784 4.320 -0.000 0.000 0.270 211 K C -0.103 176.519 176.600 0.036 0.000 1.003 211 K CA -0.054 56.256 56.287 0.037 0.000 0.957 211 K CB 0.881 33.386 32.500 0.010 0.000 0.939 211 K HN 0.537 nan 8.250 nan 0.000 0.482 212 T N -0.298 114.291 114.554 0.057 0.000 2.916 212 T HA 0.382 4.731 4.350 -0.000 0.000 0.305 212 T C 0.609 175.328 174.700 0.031 0.000 1.119 212 T CA -0.616 61.502 62.100 0.029 0.000 1.008 212 T CB 1.479 70.363 68.868 0.025 0.000 1.129 212 T HN 0.594 nan 8.240 nan 0.000 0.480 213 G N 1.276 110.086 108.800 0.017 0.000 2.985 213 G HA2 0.346 4.306 3.960 -0.000 0.000 0.209 213 G HA3 0.346 4.306 3.960 -0.000 0.000 0.209 213 G C 1.453 176.362 174.900 0.015 0.000 1.165 213 G CA 0.634 45.744 45.100 0.017 0.000 0.776 213 G HN 0.938 nan 8.290 nan 0.000 0.541 214 A N 1.159 123.988 122.820 0.015 0.000 1.933 214 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 214 A C 2.756 180.341 177.584 0.001 0.000 1.175 214 A CA 2.007 54.049 52.037 0.009 0.000 0.628 214 A CB -0.595 18.409 19.000 0.007 0.000 0.814 214 A HN 0.603 nan 8.150 nan 0.000 0.444 215 A N 0.043 122.864 122.820 0.002 0.000 1.858 215 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 215 A C 2.534 180.118 177.584 -0.000 0.000 1.190 215 A CA 2.251 54.286 52.037 -0.003 0.000 0.617 215 A CB -1.183 17.818 19.000 0.002 0.000 0.827 215 A HN 1.128 nan 8.150 nan 0.000 0.443 216 A N -0.386 122.438 122.820 0.007 0.000 1.972 216 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 216 A C 2.386 179.972 177.584 0.003 0.000 1.169 216 A CA 2.004 54.045 52.037 0.006 0.000 0.635 216 A CB -0.842 18.164 19.000 0.011 0.000 0.810 216 A HN 1.110 nan 8.150 nan 0.000 0.446 217 A N -0.726 122.097 122.820 0.005 0.000 2.066 217 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 217 A C 2.034 179.619 177.584 0.002 0.000 1.157 217 A CA 1.326 53.367 52.037 0.007 0.000 0.670 217 A CB -0.573 18.436 19.000 0.014 0.000 0.804 217 A HN 0.345 nan 8.150 nan 0.000 0.453 218 V N -0.125 119.786 119.914 -0.005 0.000 2.626 218 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 218 V C 2.624 178.709 176.094 -0.016 0.000 1.067 218 V CA 1.637 63.930 62.300 -0.012 0.000 1.081 218 V CB -1.078 30.732 31.823 -0.022 0.000 0.686 218 V HN 0.611 nan 8.190 nan 0.000 0.468 219 G N -0.568 108.224 108.800 -0.013 0.000 2.559 219 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 219 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 219 G C 1.426 176.319 174.900 -0.012 0.000 1.126 219 G CA 0.483 45.574 45.100 -0.015 0.000 0.778 219 G HN 0.509 nan 8.290 nan 0.000 0.543 220 L N 0.289 121.507 121.223 -0.008 0.000 2.298 220 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 220 L C 2.848 179.712 176.870 -0.009 0.000 1.084 220 L CA 0.361 55.196 54.840 -0.007 0.000 0.816 220 L CB -0.048 42.009 42.059 -0.004 0.000 0.967 220 L HN 0.187 nan 8.230 nan 0.000 0.460 221 V N -2.679 117.230 119.914 -0.008 0.000 2.591 221 V HA -0.012 4.108 4.120 -0.000 0.000 0.249 221 V C 1.063 177.147 176.094 -0.016 0.000 1.053 221 V CA 0.716 63.010 62.300 -0.009 0.000 1.068 221 V CB -0.322 31.499 31.823 -0.004 0.000 0.689 221 V HN 0.215 nan 8.190 nan 0.000 0.462 222 L N 1.099 122.310 121.223 -0.021 0.000 2.408 222 L HA 0.431 4.771 4.340 -0.000 0.000 0.257 222 L C -1.873 174.981 176.870 -0.027 0.000 1.053 222 L CA -1.492 53.332 54.840 -0.028 0.000 0.922 222 L CB 1.742 43.779 42.059 -0.036 0.000 1.261 222 L HN 0.055 nan 8.230 nan 0.000 0.458 223 P HA -0.220 nan 4.420 nan 0.000 0.218 223 P C 1.258 178.544 177.300 -0.023 0.000 1.146 223 P CA 1.016 64.104 63.100 -0.020 0.000 0.813 223 P CB 0.177 31.867 31.700 -0.017 0.000 0.778 224 E N -0.047 120.136 120.200 -0.029 0.000 2.478 224 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 224 E C 1.234 177.811 176.600 -0.037 0.000 1.046 224 E CA 0.854 57.234 56.400 -0.032 0.000 0.870 224 E CB -0.827 28.851 29.700 -0.037 0.000 0.818 224 E HN 0.338 nan 8.360 nan 0.000 0.527 225 L N 0.944 122.144 121.223 -0.039 0.000 2.728 225 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 225 L C 0.593 177.445 176.870 -0.029 0.000 1.143 225 L CA -0.526 54.288 54.840 -0.043 0.000 0.937 225 L CB -0.223 41.803 42.059 -0.055 0.000 1.225 225 L HN -0.044 nan 8.230 nan 0.000 0.507 226 N N 1.074 119.760 118.700 -0.022 0.000 2.411 226 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 226 N C 1.280 176.784 175.510 -0.011 0.000 1.266 226 N CA 1.231 54.272 53.050 -0.014 0.000 0.889 226 N CB 0.478 38.958 38.487 -0.011 0.000 1.069 226 N HN 0.293 nan 8.380 nan 0.000 0.476 227 G N 2.872 111.668 108.800 -0.006 0.000 2.155 227 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 227 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 227 G C 0.738 175.636 174.900 -0.002 0.000 0.983 227 G CA 0.699 45.798 45.100 -0.002 0.000 0.676 227 G HN 0.677 nan 8.290 nan 0.000 0.528 228 K N -1.014 119.381 120.400 -0.008 0.000 2.354 228 K HA 0.385 4.705 4.320 -0.000 0.000 0.194 228 K C 0.786 177.384 176.600 -0.003 0.000 1.045 228 K CA 0.147 56.429 56.287 -0.008 0.000 1.026 228 K CB 0.540 33.026 32.500 -0.024 0.000 0.866 228 K HN 0.371 nan 8.250 nan 0.000 0.530 229 L N 1.422 122.643 121.223 -0.004 0.000 2.341 229 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 229 L C -0.834 176.043 176.870 0.011 0.000 1.005 229 L CA -0.801 54.041 54.840 0.003 0.000 0.818 229 L CB 1.508 43.562 42.059 -0.010 0.000 1.259 229 L HN -0.066 nan 8.230 nan 0.000 0.418 230 D N 0.947 121.359 120.400 0.020 0.000 2.531 230 D HA 0.867 5.507 4.640 -0.000 0.000 0.244 230 D C -0.424 175.891 176.300 0.024 0.000 1.090 230 D CA -0.063 53.955 54.000 0.029 0.000 0.989 230 D CB 2.780 43.605 40.800 0.042 0.000 1.433 230 D HN 0.657 nan 8.370 nan 0.000 0.492 231 G N -0.693 108.133 108.800 0.044 0.000 2.341 231 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 231 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 231 G C -1.987 172.984 174.900 0.119 0.000 1.274 231 G CA -0.193 44.914 45.100 0.012 0.000 0.853 231 G HN 0.686 nan 8.290 nan 0.000 0.493 232 Y N -2.859 117.447 120.300 0.009 0.000 2.788 232 Y HA 0.869 5.419 4.550 -0.000 0.000 0.335 232 Y C -0.316 175.593 175.900 0.014 0.000 1.287 232 Y CA -1.183 56.920 58.100 0.006 0.000 1.068 232 Y CB 0.805 39.265 38.460 -0.001 0.000 1.340 232 Y HN 1.521 nan 8.280 nan 0.000 0.449 233 A N 1.150 124.129 122.820 0.266 0.000 2.330 233 A HA 0.884 5.204 4.320 -0.000 0.000 0.329 233 A C -1.384 176.338 177.584 0.230 0.000 1.135 233 A CA -0.974 51.156 52.037 0.156 0.000 0.817 233 A CB 1.011 20.061 19.000 0.084 0.000 1.269 233 A HN 0.700 nan 8.150 nan 0.000 0.469 234 I N 1.833 122.492 120.570 0.148 0.000 2.468 234 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 234 I C -0.414 175.765 176.117 0.103 0.000 1.039 234 I CA -0.740 60.639 61.300 0.131 0.000 1.074 234 I CB 1.616 39.694 38.000 0.130 0.000 1.228 234 I HN 0.572 nan 8.210 nan 0.000 0.436 235 R N 5.212 125.764 120.500 0.085 0.000 2.308 235 R HA 0.564 4.904 4.340 -0.000 0.000 0.305 235 R C -0.401 175.955 176.300 0.094 0.000 1.053 235 R CA -0.378 55.780 56.100 0.096 0.000 0.957 235 R CB 1.756 32.099 30.300 0.071 0.000 1.022 235 R HN 0.533 nan 8.270 nan 0.000 0.461 236 V N 0.126 120.096 119.914 0.093 0.000 3.126 236 V HA 0.576 4.696 4.120 -0.000 0.000 0.314 236 V C -2.469 173.680 176.094 0.091 0.000 1.138 236 V CA -2.739 59.604 62.300 0.073 0.000 1.034 236 V CB 2.349 34.192 31.823 0.033 0.000 1.075 236 V HN 0.459 nan 8.190 nan 0.000 0.442 237 P HA 0.252 nan 4.420 nan 0.000 0.231 237 P C -0.370 176.897 177.300 -0.056 0.000 1.756 237 P CA 0.409 63.609 63.100 0.167 0.000 0.990 237 P CB -0.705 31.068 31.700 0.121 0.000 1.973 238 T N -2.749 111.575 114.554 -0.383 0.000 2.900 238 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 238 T C 0.752 174.864 174.700 -0.980 0.000 1.044 238 T CA -0.762 61.059 62.100 -0.465 0.000 0.995 238 T CB 1.548 70.268 68.868 -0.248 0.000 1.072 238 T HN -0.024 nan 8.240 nan 0.000 0.473 239 I N 0.628 120.817 120.570 -0.635 0.000 2.546 239 I HA 0.116 4.286 4.170 -0.000 0.000 0.255 239 I C 0.266 176.199 176.117 -0.307 0.000 1.163 239 I CA 0.972 61.982 61.300 -0.482 0.000 1.457 239 I CB 0.051 37.974 38.000 -0.127 0.000 1.092 239 I HN 0.699 nan 8.210 nan 0.000 0.434 240 N N -1.138 117.401 118.700 -0.268 0.000 2.961 240 N HA 0.415 5.155 4.740 -0.000 0.000 0.245 240 N C -1.508 173.897 175.510 -0.175 0.000 1.404 240 N CA 0.150 53.091 53.050 -0.182 0.000 0.880 240 N CB 1.787 40.187 38.487 -0.144 0.000 1.461 240 N HN -0.163 nan 8.380 nan 0.000 0.510 241 V N -0.207 119.602 119.914 -0.175 0.000 3.417 241 V HA -0.047 4.073 4.120 -0.000 0.000 0.490 241 V C -0.802 175.116 176.094 -0.292 0.000 0.682 241 V CA 0.134 62.331 62.300 -0.170 0.000 2.037 241 V CB -1.333 30.464 31.823 -0.043 0.000 2.479 241 V HN 0.828 nan 8.190 nan 0.000 0.504 242 S N 2.758 118.201 115.700 -0.428 0.000 2.638 242 S HA 0.893 5.363 4.470 -0.000 0.000 0.274 242 S C -0.717 173.708 174.600 -0.292 0.000 1.157 242 S CA -0.489 57.359 58.200 -0.586 0.000 0.826 242 S CB 2.628 65.016 63.200 -1.354 0.000 1.139 242 S HN 1.015 nan 8.310 nan 0.000 0.474 243 I N 1.346 121.825 120.570 -0.151 0.000 2.582 243 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 243 I C -1.568 174.564 176.117 0.026 0.000 1.066 243 I CA -0.828 60.375 61.300 -0.163 0.000 1.053 243 I CB 1.578 39.205 38.000 -0.622 0.000 1.241 243 I HN 0.393 nan 8.210 nan 0.000 0.421 244 V N 6.365 126.295 119.914 0.026 0.000 2.370 244 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 244 V C -0.471 175.544 176.094 -0.132 0.000 1.029 244 V CA -0.371 61.917 62.300 -0.021 0.000 0.870 244 V CB 1.419 33.204 31.823 -0.063 0.000 0.984 244 V HN 0.609 nan 8.190 nan 0.000 0.451 245 D N 5.141 125.463 120.400 -0.130 0.000 2.256 245 D HA 0.436 5.075 4.640 -0.000 0.000 0.240 245 D C -1.170 175.073 176.300 -0.095 0.000 1.062 245 D CA -0.428 53.486 54.000 -0.142 0.000 0.832 245 D CB 1.978 42.681 40.800 -0.161 0.000 1.135 245 D HN 0.369 nan 8.370 nan 0.000 0.484 246 L N 2.785 123.974 121.223 -0.057 0.000 2.376 246 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 246 L C -1.128 175.733 176.870 -0.016 0.000 0.987 246 L CA -0.258 54.586 54.840 0.006 0.000 0.828 246 L CB 1.875 43.992 42.059 0.097 0.000 1.249 246 L HN 0.227 nan 8.230 nan 0.000 0.409 247 S N 4.705 120.390 115.700 -0.024 0.000 2.525 247 S HA 0.872 5.342 4.470 -0.000 0.000 0.290 247 S C -0.915 173.706 174.600 0.035 0.000 1.152 247 S CA -0.314 57.833 58.200 -0.088 0.000 1.072 247 S CB 1.003 64.157 63.200 -0.076 0.000 1.027 247 S HN 0.524 nan 8.310 nan 0.000 0.500 248 F N -0.398 119.545 119.950 -0.011 0.000 2.686 248 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 248 F C -1.566 174.231 175.800 -0.004 0.000 1.128 248 F CA -1.475 56.521 58.000 -0.008 0.000 0.946 248 F CB 0.597 39.592 39.000 -0.008 0.000 1.336 248 F HN 0.335 nan 8.300 nan 0.000 0.457 249 I N 2.703 123.472 120.570 0.331 0.000 2.312 249 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 249 I C 0.229 176.534 176.117 0.314 0.000 1.031 249 I CA -0.793 60.633 61.300 0.210 0.000 1.293 249 I CB 1.105 39.174 38.000 0.116 0.000 1.403 249 I HN 0.887 nan 8.210 nan 0.000 0.484 250 A N 6.179 129.166 122.820 0.278 0.000 2.327 250 A HA 0.331 4.651 4.320 -0.000 0.000 0.283 250 A C 0.977 178.633 177.584 0.121 0.000 1.127 250 A CA -0.522 51.672 52.037 0.262 0.000 0.810 250 A CB 0.550 19.710 19.000 0.267 0.000 1.066 250 A HN 0.814 nan 8.150 nan 0.000 0.492 251 K N 0.110 120.556 120.400 0.077 0.000 2.362 251 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 251 K C 0.793 177.415 176.600 0.037 0.000 1.046 251 K CA 1.341 57.652 56.287 0.041 0.000 0.952 251 K CB -0.078 32.431 32.500 0.015 0.000 0.753 251 K HN 0.803 nan 8.250 nan 0.000 0.466 252 R N -0.349 120.179 120.500 0.046 0.000 2.795 252 R HA 0.273 4.612 4.340 -0.000 0.000 0.268 252 R C -1.682 174.642 176.300 0.040 0.000 1.041 252 R CA -1.006 55.115 56.100 0.035 0.000 0.927 252 R CB 0.556 30.872 30.300 0.027 0.000 1.235 252 R HN -0.241 nan 8.270 nan 0.000 0.463 253 D N 0.335 120.753 120.400 0.029 0.000 2.414 253 D HA 0.332 4.972 4.640 -0.000 0.000 0.242 253 D C -0.214 176.103 176.300 0.030 0.000 1.129 253 D CA 0.738 54.753 54.000 0.026 0.000 0.885 253 D CB 1.327 42.138 40.800 0.018 0.000 1.198 253 D HN 0.568 nan 8.370 nan 0.000 0.437 254 T N -0.532 114.039 114.554 0.029 0.000 2.648 254 T HA 0.698 5.048 4.350 -0.000 0.000 0.304 254 T C -1.605 173.110 174.700 0.025 0.000 1.312 254 T CA -0.548 61.571 62.100 0.033 0.000 1.023 254 T CB 1.140 70.040 68.868 0.052 0.000 1.612 254 T HN 0.499 nan 8.240 nan 0.000 0.487 255 T N -0.887 113.685 114.554 0.030 0.000 2.883 255 T HA 0.735 5.085 4.350 -0.000 0.000 0.301 255 T C 1.411 176.134 174.700 0.039 0.000 1.158 255 T CA -0.001 62.116 62.100 0.027 0.000 1.007 255 T CB 1.179 70.063 68.868 0.027 0.000 1.186 255 T HN 0.941 nan 8.240 nan 0.000 0.499 256 A N 1.681 124.523 122.820 0.037 0.000 1.884 256 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 256 A C 2.625 180.258 177.584 0.082 0.000 1.197 256 A CA 2.852 54.924 52.037 0.059 0.000 0.637 256 A CB -1.645 17.383 19.000 0.046 0.000 0.827 256 A HN 1.592 nan 8.150 nan 0.000 0.450 257 A N -0.663 122.196 122.820 0.065 0.000 1.884 257 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 257 A C 2.103 179.728 177.584 0.068 0.000 1.197 257 A CA 2.236 54.314 52.037 0.068 0.000 0.637 257 A CB -0.743 18.285 19.000 0.048 0.000 0.827 257 A HN 0.716 nan 8.150 nan 0.000 0.450 258 E N -0.549 119.682 120.200 0.052 0.000 2.072 258 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 258 E C 1.959 178.586 176.600 0.046 0.000 0.985 258 E CA 1.363 57.787 56.400 0.041 0.000 0.801 258 E CB -0.118 29.602 29.700 0.034 0.000 0.750 258 E HN 0.354 nan 8.360 nan 0.000 0.452 259 V N 1.937 121.891 119.914 0.067 0.000 2.295 259 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 259 V C 2.101 178.229 176.094 0.057 0.000 1.049 259 V CA 1.863 64.207 62.300 0.073 0.000 1.024 259 V CB -0.660 31.230 31.823 0.112 0.000 0.648 259 V HN 0.300 nan 8.190 nan 0.000 0.447 260 N N 0.604 119.393 118.700 0.148 0.000 2.084 260 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 260 N C 1.929 177.533 175.510 0.156 0.000 1.030 260 N CA 1.765 54.972 53.050 0.261 0.000 0.849 260 N CB -0.652 38.039 38.487 0.339 0.000 1.012 260 N HN 0.472 nan 8.380 nan 0.000 0.423 261 A N 1.232 124.098 122.820 0.076 0.000 1.908 261 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 261 A C 2.376 179.925 177.584 -0.058 0.000 1.181 261 A CA 1.099 53.133 52.037 -0.006 0.000 0.627 261 A CB -0.813 18.189 19.000 0.003 0.000 0.818 261 A HN 0.251 nan 8.150 nan 0.000 0.445 262 I N -0.774 119.767 120.570 -0.048 0.000 2.208 262 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 262 I C 2.661 178.705 176.117 -0.122 0.000 1.097 262 I CA 1.353 62.610 61.300 -0.072 0.000 1.363 262 I CB -0.212 37.756 38.000 -0.053 0.000 1.051 262 I HN 0.310 nan 8.210 nan 0.000 0.413 263 M N -0.132 119.354 119.600 -0.189 0.000 2.200 263 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 263 M C 2.295 178.508 176.300 -0.146 0.000 1.066 263 M CA 1.430 56.567 55.300 -0.273 0.000 1.127 263 M CB -0.912 31.203 32.600 -0.808 0.000 1.379 263 M HN 0.160 nan 8.290 nan 0.000 0.420 264 K N 0.788 121.050 120.400 -0.229 0.000 2.032 264 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 264 K C 1.921 178.359 176.600 -0.271 0.000 1.048 264 K CA 1.927 57.875 56.287 -0.566 0.000 0.927 264 K CB -0.112 31.872 32.500 -0.861 0.000 0.712 264 K HN 0.329 nan 8.250 nan 0.000 0.441 265 E N -0.106 119.985 120.200 -0.182 0.000 2.049 265 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 265 E C 1.808 178.359 176.600 -0.082 0.000 1.007 265 E CA 1.445 57.778 56.400 -0.112 0.000 0.809 265 E CB -0.253 29.396 29.700 -0.084 0.000 0.749 265 E HN 0.439 nan 8.360 nan 0.000 0.450 266 A N 0.812 123.585 122.820 -0.079 0.000 1.933 266 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 266 A C 2.365 179.936 177.584 -0.022 0.000 1.175 266 A CA 2.243 54.249 52.037 -0.051 0.000 0.628 266 A CB -0.863 18.100 19.000 -0.061 0.000 0.814 266 A HN 0.504 nan 8.150 nan 0.000 0.444 267 S N -0.332 115.361 115.700 -0.011 0.000 2.368 267 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 267 S C 1.616 176.231 174.600 0.025 0.000 1.030 267 S CA 1.404 59.632 58.200 0.046 0.000 0.999 267 S CB -0.395 62.880 63.200 0.124 0.000 0.844 267 S HN 0.535 nan 8.310 nan 0.000 0.459 268 E N 1.649 121.839 120.200 -0.018 0.000 2.274 268 E HA 0.131 4.481 4.350 -0.000 0.000 0.194 268 E C 1.550 178.144 176.600 -0.011 0.000 0.996 268 E CA 0.737 57.127 56.400 -0.017 0.000 0.840 268 E CB -0.443 29.230 29.700 -0.045 0.000 0.772 268 E HN 0.655 nan 8.360 nan 0.000 0.491 269 G N 0.479 109.270 108.800 -0.016 0.000 3.372 269 G HA2 0.219 4.179 3.960 -0.000 0.000 0.178 269 G HA3 0.219 4.179 3.960 -0.000 0.000 0.178 269 G C 1.215 176.112 174.900 -0.004 0.000 1.817 269 G CA 0.426 45.518 45.100 -0.014 0.000 0.996 269 G HN 0.216 nan 8.290 nan 0.000 0.559 270 A N -0.899 121.917 122.820 -0.007 0.000 2.066 270 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 270 A C 2.110 179.697 177.584 0.005 0.000 1.157 270 A CA 0.739 52.775 52.037 -0.002 0.000 0.670 270 A CB -0.280 18.715 19.000 -0.009 0.000 0.804 270 A HN 0.302 nan 8.150 nan 0.000 0.453 271 L N -0.929 120.298 121.223 0.007 0.000 2.640 271 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 271 L C 0.702 177.594 176.870 0.036 0.000 1.123 271 L CA -0.301 54.550 54.840 0.017 0.000 0.900 271 L CB -0.078 41.989 42.059 0.014 0.000 1.146 271 L HN 0.185 nan 8.230 nan 0.000 0.484 272 K N 0.744 121.165 120.400 0.035 0.000 2.569 272 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 272 K C 1.316 177.948 176.600 0.054 0.000 0.984 272 K CA 1.242 57.557 56.287 0.047 0.000 1.064 272 K CB 0.141 32.662 32.500 0.035 0.000 0.866 272 K HN 0.263 nan 8.250 nan 0.000 0.492 273 G N 2.993 111.833 108.800 0.067 0.000 2.184 273 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 273 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 273 G C 0.470 175.412 174.900 0.070 0.000 0.975 273 G CA 0.476 45.615 45.100 0.066 0.000 0.642 273 G HN 0.562 nan 8.290 nan 0.000 0.536 274 I N -1.226 119.389 120.570 0.074 0.000 4.398 274 I HA 0.467 4.637 4.170 -0.000 0.000 0.310 274 I C 0.387 176.556 176.117 0.088 0.000 1.232 274 I CA 0.136 61.482 61.300 0.076 0.000 1.312 274 I CB 0.783 38.823 38.000 0.066 0.000 1.347 274 I HN 0.204 nan 8.210 nan 0.000 0.454 275 L N 0.935 122.214 121.223 0.092 0.000 2.319 275 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 275 L C 0.066 177.030 176.870 0.157 0.000 1.005 275 L CA -0.323 54.588 54.840 0.117 0.000 0.828 275 L CB 0.930 43.043 42.059 0.090 0.000 1.227 275 L HN 0.084 nan 8.230 nan 0.000 0.415 276 G N 3.005 111.925 108.800 0.200 0.000 2.437 276 G HA2 0.377 4.337 3.960 -0.000 0.000 0.319 276 G HA3 0.377 4.337 3.960 -0.000 0.000 0.319 276 G C -1.936 173.166 174.900 0.337 0.000 1.158 276 G CA -0.343 44.904 45.100 0.244 0.000 0.899 276 G HN 0.579 nan 8.290 nan 0.000 0.502 277 Y N 0.490 120.914 120.300 0.207 0.000 2.393 277 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 277 Y C -0.382 175.661 175.900 0.240 0.000 0.988 277 Y CA -1.130 57.123 58.100 0.255 0.000 1.078 277 Y CB 2.257 40.835 38.460 0.198 0.000 1.203 277 Y HN 0.614 nan 8.280 nan 0.000 0.453 278 N N 3.246 121.861 118.700 -0.142 0.000 2.371 278 N HA 0.294 5.034 4.740 -0.000 0.000 0.291 278 N C -0.789 174.617 175.510 -0.174 0.000 1.053 278 N CA -0.341 52.697 53.050 -0.020 0.000 0.870 278 N CB 1.497 40.089 38.487 0.175 0.000 1.503 278 N HN 0.767 nan 8.380 nan 0.000 0.485 279 E N 1.294 121.484 120.200 -0.015 0.000 2.514 279 E HA 0.283 4.633 4.350 -0.000 0.000 0.215 279 E C -0.137 176.487 176.600 0.041 0.000 0.946 279 E CA -0.359 56.050 56.400 0.015 0.000 1.038 279 E CB 0.848 30.613 29.700 0.109 0.000 1.069 279 E HN 0.603 nan 8.360 nan 0.000 0.503 280 A N 2.878 125.728 122.820 0.050 0.000 2.351 280 A HA 0.283 4.603 4.320 -0.000 0.000 0.257 280 A C -2.213 175.390 177.584 0.033 0.000 1.087 280 A CA -1.099 50.956 52.037 0.029 0.000 0.798 280 A CB -0.139 18.863 19.000 0.002 0.000 1.033 280 A HN -0.129 nan 8.150 nan 0.000 0.488 281 P HA 0.326 nan 4.420 nan 0.000 0.225 281 P C -0.747 176.551 177.300 -0.002 0.000 1.830 281 P CA 0.166 63.280 63.100 0.023 0.000 1.051 281 P CB -0.213 31.495 31.700 0.012 0.000 1.929 282 L N 1.481 122.704 121.223 0.000 0.000 2.431 282 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 282 L C 1.019 177.846 176.870 -0.072 0.000 1.098 282 L CA -1.143 53.624 54.840 -0.123 0.000 0.800 282 L CB 1.346 43.204 42.059 -0.336 0.000 1.210 282 L HN 0.039 nan 8.230 nan 0.000 0.465 283 V N -2.870 116.915 119.914 -0.215 0.000 3.155 283 V HA 0.404 4.524 4.120 -0.000 0.000 0.313 283 V C 0.893 176.719 176.094 -0.446 0.000 1.162 283 V CA 0.015 62.188 62.300 -0.211 0.000 1.048 283 V CB 1.430 33.191 31.823 -0.102 0.000 1.092 283 V HN 0.897 nan 8.190 nan 0.000 0.447 284 S N 0.607 116.023 115.700 -0.474 0.000 2.374 284 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 284 S C 1.842 176.308 174.600 -0.222 0.000 1.037 284 S CA 2.003 59.913 58.200 -0.483 0.000 1.024 284 S CB -0.673 62.492 63.200 -0.059 0.000 0.861 284 S HN 0.767 nan 8.310 nan 0.000 0.456 285 I N 2.678 123.131 120.570 -0.196 0.000 2.454 285 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 285 I C 1.279 177.260 176.117 -0.227 0.000 1.156 285 I CA 1.458 62.657 61.300 -0.168 0.000 1.433 285 I CB -1.095 36.817 38.000 -0.146 0.000 1.082 285 I HN 0.316 nan 8.210 nan 0.000 0.432 286 D N 0.240 120.413 120.400 -0.379 0.000 2.263 286 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 286 D C 1.484 177.382 176.300 -0.671 0.000 0.971 286 D CA 1.149 54.812 54.000 -0.562 0.000 0.867 286 D CB -0.149 40.191 40.800 -0.766 0.000 0.929 286 D HN 0.365 nan 8.370 nan 0.000 0.492 287 F N 0.112 119.904 119.950 -0.263 0.000 2.664 287 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 287 F C 0.819 176.592 175.800 -0.045 0.000 1.092 287 F CA -0.830 57.079 58.000 -0.152 0.000 1.305 287 F CB -0.475 38.401 39.000 -0.207 0.000 1.054 287 F HN -0.293 nan 8.300 nan 0.000 0.565 288 N N 0.167 118.897 118.700 0.050 0.000 2.492 288 N HA -0.038 4.702 4.740 -0.000 0.000 0.262 288 N C 0.594 176.192 175.510 0.148 0.000 1.202 288 N CA 0.717 53.815 53.050 0.081 0.000 0.926 288 N CB 0.066 38.543 38.487 -0.017 0.000 1.078 288 N HN 0.280 nan 8.380 nan 0.000 0.454 289 H N -0.077 119.005 119.070 0.019 0.000 3.211 289 H HA -0.229 4.327 4.556 -0.000 0.000 0.240 289 H C -0.699 174.659 175.328 0.050 0.000 1.148 289 H CA 1.093 56.986 56.048 -0.258 0.000 1.160 289 H CB -1.462 28.096 29.762 -0.339 0.000 1.232 289 H HN 0.599 nan 8.280 nan 0.000 0.321 290 N N 0.908 119.762 118.700 0.256 0.000 2.408 290 N HA 0.102 4.842 4.740 -0.000 0.000 0.257 290 N C -1.684 174.057 175.510 0.385 0.000 1.064 290 N CA -1.252 51.977 53.050 0.299 0.000 0.952 290 N CB 1.317 39.979 38.487 0.292 0.000 1.093 290 N HN 0.154 nan 8.380 nan 0.000 0.490 291 P HA 0.068 nan 4.420 nan 0.000 0.249 291 P C 0.153 177.528 177.300 0.124 0.000 1.229 291 P CA 0.056 63.274 63.100 0.195 0.000 0.788 291 P CB 0.051 31.804 31.700 0.088 0.000 1.072 292 A N 0.635 123.558 122.820 0.172 0.000 2.547 292 A HA 0.092 4.411 4.320 -0.000 0.000 0.233 292 A C 1.839 179.516 177.584 0.155 0.000 1.067 292 A CA 0.585 52.714 52.037 0.153 0.000 0.763 292 A CB -0.143 18.967 19.000 0.184 0.000 1.007 292 A HN 0.182 nan 8.150 nan 0.000 0.506 293 S N -0.075 115.698 115.700 0.121 0.000 2.446 293 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 293 S C 0.763 175.433 174.600 0.117 0.000 1.016 293 S CA 1.060 59.329 58.200 0.115 0.000 0.943 293 S CB -0.226 63.016 63.200 0.070 0.000 0.786 293 S HN 1.287 nan 8.310 nan 0.000 0.508 294 S N -0.141 115.631 115.700 0.120 0.000 2.566 294 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 294 S C -1.438 173.255 174.600 0.156 0.000 1.157 294 S CA -0.507 57.761 58.200 0.113 0.000 0.938 294 S CB 1.798 65.034 63.200 0.060 0.000 1.087 294 S HN 0.181 nan 8.310 nan 0.000 0.474 295 T N 4.968 119.617 114.554 0.159 0.000 2.977 295 T HA 0.328 4.678 4.350 -0.000 0.000 0.346 295 T C -0.514 174.271 174.700 0.142 0.000 1.140 295 T CA -0.257 61.948 62.100 0.175 0.000 1.040 295 T CB -0.190 68.772 68.868 0.157 0.000 1.046 295 T HN 0.536 nan 8.240 nan 0.000 0.494 296 F N 3.303 123.278 119.950 0.041 0.000 2.563 296 F HA 0.265 4.792 4.527 -0.000 0.000 0.363 296 F C 0.438 176.191 175.800 -0.077 0.000 1.123 296 F CA -0.186 57.803 58.000 -0.018 0.000 1.307 296 F CB 0.530 39.554 39.000 0.040 0.000 1.115 296 F HN 0.325 nan 8.300 nan 0.000 0.592 297 D N 5.055 124.861 120.400 -0.989 0.000 2.461 297 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 297 D C 0.608 176.329 176.300 -0.965 0.000 1.094 297 D CA 0.048 53.641 54.000 -0.679 0.000 0.868 297 D CB 1.453 42.047 40.800 -0.343 0.000 1.062 297 D HN 0.713 nan 8.370 nan 0.000 0.530 298 A N 2.652 125.050 122.820 -0.704 0.000 1.978 298 A HA -0.173 4.146 4.320 -0.000 0.000 0.220 298 A C 2.028 179.507 177.584 -0.175 0.000 1.170 298 A CA 2.169 54.023 52.037 -0.305 0.000 0.636 298 A CB -0.716 18.213 19.000 -0.117 0.000 0.810 298 A HN 0.626 nan 8.150 nan 0.000 0.448 299 T N -1.724 112.733 114.554 -0.161 0.000 2.881 299 T HA -0.013 4.337 4.350 -0.000 0.000 0.270 299 T C 1.545 176.195 174.700 -0.083 0.000 1.068 299 T CA 1.424 63.482 62.100 -0.070 0.000 1.131 299 T CB -0.436 68.417 68.868 -0.025 0.000 0.871 299 T HN 0.356 nan 8.240 nan 0.000 0.479 300 L N 0.893 122.021 121.223 -0.159 0.000 2.529 300 L HA 0.178 4.518 4.340 -0.000 0.000 0.223 300 L C 0.877 177.668 176.870 -0.132 0.000 1.113 300 L CA -0.059 54.690 54.840 -0.151 0.000 0.861 300 L CB -0.751 41.178 42.059 -0.217 0.000 1.012 300 L HN 0.168 nan 8.230 nan 0.000 0.461 301 T N 1.534 116.018 114.554 -0.116 0.000 2.908 301 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 301 T C 0.066 174.749 174.700 -0.028 0.000 1.019 301 T CA 0.486 62.565 62.100 -0.034 0.000 1.152 301 T CB 0.765 69.690 68.868 0.096 0.000 0.966 301 T HN 0.047 nan 8.240 nan 0.000 0.540 302 K N 1.368 121.741 120.400 -0.045 0.000 2.464 302 K HA 0.679 4.998 4.320 -0.000 0.000 0.253 302 K C -1.283 175.278 176.600 -0.066 0.000 0.933 302 K CA -0.814 55.444 56.287 -0.048 0.000 0.801 302 K CB 2.262 34.727 32.500 -0.058 0.000 1.271 302 K HN 0.467 nan 8.250 nan 0.000 0.430 303 V N -0.390 119.494 119.914 -0.050 0.000 2.711 303 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 303 V C -1.603 174.465 176.094 -0.043 0.000 1.097 303 V CA -0.273 61.989 62.300 -0.063 0.000 0.906 303 V CB 1.920 33.715 31.823 -0.046 0.000 1.015 303 V HN 0.627 nan 8.190 nan 0.000 0.427 304 S N 4.686 120.356 115.700 -0.050 0.000 2.542 304 S HA 0.726 5.196 4.470 -0.000 0.000 0.245 304 S C 0.765 175.349 174.600 -0.026 0.000 1.325 304 S CA 0.987 59.167 58.200 -0.032 0.000 1.176 304 S CB 0.195 63.375 63.200 -0.033 0.000 1.045 304 S HN 2.776 nan 8.310 nan 0.000 0.481 305 G N 5.586 114.376 108.800 -0.016 0.000 2.687 305 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.303 305 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.303 305 G C 0.806 175.702 174.900 -0.006 0.000 1.209 305 G CA 0.346 45.441 45.100 -0.007 0.000 0.968 305 G HN 0.579 nan 8.290 nan 0.000 0.549 306 R N -0.126 120.371 120.500 -0.004 0.000 2.254 306 R HA 0.290 4.630 4.340 -0.000 0.000 0.195 306 R C 1.002 177.293 176.300 -0.016 0.000 0.957 306 R CA 0.139 56.244 56.100 0.008 0.000 1.024 306 R CB -0.618 29.695 30.300 0.022 0.000 0.952 306 R HN 0.415 nan 8.270 nan 0.000 0.484 307 L N 1.539 122.731 121.223 -0.052 0.000 2.281 307 L HA 0.237 4.577 4.340 -0.000 0.000 0.285 307 L C -0.679 176.071 176.870 -0.200 0.000 1.074 307 L CA -0.348 54.425 54.840 -0.112 0.000 0.817 307 L CB 1.346 43.357 42.059 -0.080 0.000 1.168 307 L HN -0.284 nan 8.230 nan 0.000 0.434 308 V N 5.707 125.375 119.914 -0.409 0.000 2.495 308 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 308 V C -0.197 175.574 176.094 -0.538 0.000 1.031 308 V CA -0.897 61.087 62.300 -0.527 0.000 0.871 308 V CB 1.742 33.037 31.823 -0.880 0.000 0.988 308 V HN 0.720 nan 8.190 nan 0.000 0.432 309 K N 4.128 124.352 120.400 -0.293 0.000 2.274 309 K HA 0.809 5.128 4.320 -0.000 0.000 0.262 309 K C -1.214 175.312 176.600 -0.123 0.000 0.961 309 K CA -0.490 55.674 56.287 -0.204 0.000 0.833 309 K CB 1.852 34.267 32.500 -0.143 0.000 1.102 309 K HN 0.616 nan 8.250 nan 0.000 0.436 310 V N -0.377 119.497 119.914 -0.068 0.000 2.841 310 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 310 V C -0.818 175.249 176.094 -0.045 0.000 1.090 310 V CA -0.793 61.529 62.300 0.036 0.000 0.930 310 V CB 1.800 33.783 31.823 0.266 0.000 1.014 310 V HN 0.669 nan 8.190 nan 0.000 0.425 311 S N 1.879 117.467 115.700 -0.187 0.000 2.542 311 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 311 S C -0.531 173.848 174.600 -0.369 0.000 1.089 311 S CA -0.572 57.446 58.200 -0.303 0.000 0.961 311 S CB 1.815 64.758 63.200 -0.429 0.000 1.062 311 S HN 1.262 nan 8.310 nan 0.000 0.483 312 S N 0.968 116.470 115.700 -0.330 0.000 2.548 312 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 312 S C -1.951 172.493 174.600 -0.261 0.000 1.129 312 S CA -0.679 57.376 58.200 -0.242 0.000 0.931 312 S CB 0.476 63.668 63.200 -0.013 0.000 1.068 312 S HN 0.617 nan 8.310 nan 0.000 0.480 313 W N 3.787 124.966 121.300 -0.201 0.000 2.381 313 W HA 0.637 5.296 4.660 -0.000 0.000 0.329 313 W C -0.387 176.156 176.519 0.040 0.000 1.157 313 W CA -0.505 56.699 57.345 -0.236 0.000 1.240 313 W CB 0.792 29.739 29.460 -0.855 0.000 1.199 313 W HN 0.688 nan 8.180 nan 0.000 0.579 314 Y N -0.556 119.822 120.300 0.131 0.000 2.442 314 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 314 Y C -0.675 175.302 175.900 0.128 0.000 1.100 314 Y CA -1.603 56.567 58.100 0.118 0.000 1.034 314 Y CB 1.078 39.590 38.460 0.087 0.000 1.285 314 Y HN 0.282 nan 8.280 nan 0.000 0.440 315 D N 4.664 125.205 120.400 0.234 0.000 2.441 315 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 315 D C 0.809 177.237 176.300 0.214 0.000 1.257 315 D CA 0.286 54.400 54.000 0.190 0.000 1.027 315 D CB 0.338 41.327 40.800 0.315 0.000 1.084 315 D HN 0.879 nan 8.370 nan 0.000 0.514 316 N N 2.822 121.531 118.700 0.015 0.000 2.247 316 N HA -0.238 4.501 4.740 -0.000 0.000 0.189 316 N C 0.789 176.428 175.510 0.215 0.000 1.009 316 N CA 1.136 54.257 53.050 0.118 0.000 0.872 316 N CB 0.037 38.455 38.487 -0.114 0.000 0.980 316 N HN 0.562 nan 8.380 nan 0.000 0.436 317 E N -0.786 119.564 120.200 0.250 0.000 2.127 317 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 317 E C 1.539 178.368 176.600 0.382 0.000 0.964 317 E CA 0.083 56.675 56.400 0.321 0.000 0.832 317 E CB -0.081 29.854 29.700 0.391 0.000 0.790 317 E HN 0.431 nan 8.360 nan 0.000 0.465 318 W N 1.115 122.488 121.300 0.122 0.000 2.525 318 W HA 0.033 4.693 4.660 -0.000 0.000 0.288 318 W C 1.976 178.519 176.519 0.040 0.000 1.200 318 W CA 1.144 58.486 57.345 -0.005 0.000 1.349 318 W CB 0.148 29.543 29.460 -0.108 0.000 1.102 318 W HN 0.082 nan 8.180 nan 0.000 0.558 319 G N 0.743 109.665 108.800 0.204 0.000 2.480 319 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.216 319 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.216 319 G C 1.311 176.239 174.900 0.046 0.000 1.200 319 G CA 1.079 46.241 45.100 0.104 0.000 0.782 319 G HN 0.260 nan 8.290 nan 0.000 0.554 320 F N 1.968 121.936 119.950 0.030 0.000 2.161 320 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 320 F C 2.933 178.686 175.800 -0.078 0.000 1.089 320 F CA 1.867 59.871 58.000 0.006 0.000 1.282 320 F CB -0.017 39.026 39.000 0.073 0.000 1.010 320 F HN 0.151 nan 8.300 nan 0.000 0.485 321 S N -0.013 115.706 115.700 0.032 0.000 2.428 321 S HA -0.133 4.337 4.470 -0.000 0.000 0.230 321 S C 1.760 176.154 174.600 -0.344 0.000 1.014 321 S CA 0.887 59.010 58.200 -0.129 0.000 0.957 321 S CB -0.348 62.783 63.200 -0.115 0.000 0.784 321 S HN 0.461 nan 8.310 nan 0.000 0.499 322 N N 1.129 119.568 118.700 -0.435 0.000 2.250 322 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 322 N C 1.664 176.951 175.510 -0.371 0.000 1.017 322 N CA 0.590 53.379 53.050 -0.435 0.000 0.866 322 N CB -0.083 38.126 38.487 -0.464 0.000 0.985 322 N HN 0.172 nan 8.380 nan 0.000 0.429 323 R N 0.855 121.135 120.500 -0.368 0.000 2.159 323 R HA 0.030 4.369 4.340 -0.000 0.000 0.237 323 R C 2.002 178.006 176.300 -0.493 0.000 1.131 323 R CA 0.545 56.387 56.100 -0.429 0.000 0.982 323 R CB -0.544 29.526 30.300 -0.384 0.000 0.868 323 R HN 0.340 nan 8.270 nan 0.000 0.453 324 M N 0.226 119.534 119.600 -0.485 0.000 2.159 324 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 324 M C 2.264 178.326 176.300 -0.397 0.000 1.063 324 M CA 1.365 56.420 55.300 -0.408 0.000 1.110 324 M CB -0.616 31.799 32.600 -0.307 0.000 1.374 324 M HN 0.078 nan 8.290 nan 0.000 0.411 325 L N -0.370 120.564 121.223 -0.481 0.000 2.044 325 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 325 L C 1.938 178.428 176.870 -0.634 0.000 1.075 325 L CA 0.938 55.377 54.840 -0.668 0.000 0.747 325 L CB -0.814 40.642 42.059 -1.005 0.000 0.903 325 L HN 0.191 nan 8.230 nan 0.000 0.435 326 D N -0.657 119.392 120.400 -0.585 0.000 2.221 326 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 326 D C 2.109 177.986 176.300 -0.706 0.000 0.982 326 D CA 1.353 54.919 54.000 -0.723 0.000 0.857 326 D CB -0.118 39.951 40.800 -1.218 0.000 0.934 326 D HN 0.238 nan 8.370 nan 0.000 0.475 327 T N -0.272 114.019 114.554 -0.438 0.000 3.009 327 T HA 0.107 4.456 4.350 -0.000 0.000 0.258 327 T C 1.972 176.621 174.700 -0.086 0.000 1.063 327 T CA 0.754 62.786 62.100 -0.113 0.000 1.139 327 T CB -0.011 68.806 68.868 -0.085 0.000 0.890 327 T HN 0.150 nan 8.240 nan 0.000 0.471 328 A N 1.800 124.513 122.820 -0.179 0.000 1.978 328 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 328 A C 2.093 179.619 177.584 -0.097 0.000 1.170 328 A CA 1.106 53.051 52.037 -0.154 0.000 0.636 328 A CB -0.631 18.232 19.000 -0.229 0.000 0.810 328 A HN 0.357 nan 8.150 nan 0.000 0.448 329 I N -0.141 120.380 120.570 -0.081 0.000 2.060 329 I HA -0.223 3.947 4.170 -0.000 0.000 0.233 329 I C 2.985 179.134 176.117 0.054 0.000 1.054 329 I CA 1.534 62.833 61.300 -0.002 0.000 1.318 329 I CB -1.725 36.304 38.000 0.049 0.000 1.054 329 I HN 0.354 nan 8.210 nan 0.000 0.395 330 A N 0.176 123.077 122.820 0.136 0.000 2.093 330 A HA -0.230 4.089 4.320 -0.000 0.000 0.222 330 A C 2.295 179.942 177.584 0.105 0.000 1.162 330 A CA 1.667 53.811 52.037 0.178 0.000 0.655 330 A CB -0.821 18.390 19.000 0.351 0.000 0.805 330 A HN 0.447 nan 8.150 nan 0.000 0.461 331 L N -1.360 119.903 121.223 0.067 0.000 2.127 331 L HA 0.207 4.546 4.340 -0.000 0.000 0.203 331 L C 2.654 179.539 176.870 0.025 0.000 1.080 331 L CA 1.710 56.578 54.840 0.047 0.000 0.768 331 L CB -0.493 41.578 42.059 0.020 0.000 0.924 331 L HN 0.275 nan 8.230 nan 0.000 0.444 332 A N -0.599 122.223 122.820 0.004 0.000 1.968 332 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 332 A C 1.503 179.089 177.584 0.004 0.000 1.169 332 A CA 1.306 53.339 52.037 -0.007 0.000 0.638 332 A CB -0.548 18.436 19.000 -0.026 0.000 0.812 332 A HN 0.531 nan 8.150 nan 0.000 0.446 333 N N 0.605 119.315 118.700 0.016 0.000 2.362 333 N HA 0.314 5.054 4.740 -0.000 0.000 0.211 333 N C 0.091 175.611 175.510 0.017 0.000 1.170 333 N CA 0.585 53.645 53.050 0.018 0.000 0.828 333 N CB -0.110 38.394 38.487 0.029 0.000 1.034 333 N HN 0.455 nan 8.380 nan 0.000 0.475 334 A N 0.713 123.544 122.820 0.017 0.000 2.425 334 A HA 0.311 4.631 4.320 -0.000 0.000 0.249 334 A C 0.774 178.352 177.584 -0.010 0.000 1.084 334 A CA -0.197 51.849 52.037 0.014 0.000 0.781 334 A CB 0.358 19.377 19.000 0.031 0.000 1.019 334 A HN 0.332 nan 8.150 nan 0.000 0.490 335 K N 0.000 120.388 120.400 -0.019 0.000 2.780 335 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 335 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 335 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543