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 1xll_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.158 176.094 0.107 0.000 1.182 2 V CA 0.000 62.364 62.300 0.106 0.000 1.235 2 V CB 0.000 31.878 31.823 0.092 0.000 1.184 3 Q N -0.839 119.028 119.800 0.111 0.000 2.306 3 Q HA 0.085 4.423 4.340 -0.004 0.000 0.322 3 Q C -1.967 174.117 176.000 0.140 0.000 1.249 3 Q CA 0.626 56.493 55.803 0.108 0.000 0.769 3 Q CB -3.131 25.653 28.738 0.076 0.000 0.970 3 Q HN 1.587 nan 8.270 nan 0.000 0.324 4 P HA 0.589 nan 4.420 nan 0.000 0.275 4 P C 0.038 177.433 177.300 0.159 0.000 1.227 4 P CA 0.841 64.100 63.100 0.265 0.000 0.781 4 P CB 1.430 33.384 31.700 0.424 0.000 0.906 5 T N -1.225 113.378 114.554 0.081 0.000 2.906 5 T HA 0.416 4.763 4.350 -0.004 0.000 0.295 5 T C -2.259 172.449 174.700 0.013 0.000 1.061 5 T CA -2.281 59.848 62.100 0.049 0.000 1.000 5 T CB 1.484 70.363 68.868 0.018 0.000 1.103 5 T HN -0.044 nan 8.240 nan 0.000 0.486 6 P HA -0.173 nan 4.420 nan 0.000 0.219 6 P C 1.444 178.762 177.300 0.030 0.000 1.151 6 P CA 1.851 65.058 63.100 0.178 0.000 0.850 6 P CB -0.138 31.693 31.700 0.218 0.000 0.784 7 A N -1.011 121.716 122.820 -0.155 0.000 2.168 7 A HA -0.151 4.166 4.320 -0.004 0.000 0.215 7 A C 1.820 178.928 177.584 -0.794 0.000 1.152 7 A CA 1.332 53.112 52.037 -0.429 0.000 0.716 7 A CB -0.905 17.933 19.000 -0.270 0.000 0.794 7 A HN 0.105 nan 8.150 nan 0.000 0.465 8 D N -0.627 119.376 120.400 -0.661 0.000 2.218 8 D HA -0.105 4.533 4.640 -0.004 0.000 0.204 8 D C -0.056 175.594 176.300 -1.083 0.000 0.976 8 D CA 1.169 54.601 54.000 -0.947 0.000 0.853 8 D CB -0.399 39.707 40.800 -1.157 0.000 0.939 8 D HN 0.763 nan 8.370 nan 0.000 0.481 9 H N -2.014 116.624 119.070 -0.721 0.000 2.886 9 H HA -0.166 4.387 4.556 -0.004 0.000 0.294 9 H C -0.702 174.466 175.328 -0.266 0.000 1.246 9 H CA -0.502 55.173 56.048 -0.623 0.000 1.142 9 H CB -2.048 27.311 29.762 -0.672 0.000 1.358 9 H HN 0.037 nan 8.280 nan 0.000 0.406 10 F N 2.080 122.078 119.950 0.080 0.000 2.434 10 F HA 0.218 4.742 4.527 -0.004 0.000 0.358 10 F C 1.307 177.243 175.800 0.227 0.000 1.136 10 F CA -0.106 57.927 58.000 0.056 0.000 1.157 10 F CB 0.420 39.552 39.000 0.219 0.000 1.167 10 F HN 0.087 nan 8.300 nan 0.000 0.539 11 T N 0.627 115.328 114.554 0.246 0.000 2.895 11 T HA 0.779 5.127 4.350 -0.004 0.000 0.283 11 T C -0.856 173.935 174.700 0.152 0.000 1.014 11 T CA -0.587 61.707 62.100 0.324 0.000 1.037 11 T CB 1.191 70.259 68.868 0.333 0.000 1.006 11 T HN 0.155 nan 8.240 nan 0.000 0.468 12 F N 0.314 120.395 119.950 0.219 0.000 2.578 12 F HA 0.660 5.184 4.527 -0.004 0.000 0.311 12 F C 0.755 176.542 175.800 -0.022 0.000 1.094 12 F CA -0.756 57.266 58.000 0.036 0.000 0.923 12 F CB 2.329 41.407 39.000 0.131 0.000 1.230 12 F HN 1.029 nan 8.300 nan 0.000 0.450 13 G N 1.518 110.176 108.800 -0.237 0.000 2.476 13 G HA2 0.384 4.342 3.960 -0.004 0.000 0.286 13 G HA3 0.384 4.342 3.960 -0.004 0.000 0.286 13 G C 0.465 175.185 174.900 -0.299 0.000 1.177 13 G CA -0.478 44.250 45.100 -0.620 0.000 0.870 13 G HN 0.729 nan 8.290 nan 0.000 0.528 14 L N 0.755 122.052 121.223 0.123 0.000 2.131 14 L HA 0.011 4.348 4.340 -0.004 0.000 0.210 14 L C 2.342 179.418 176.870 0.343 0.000 1.092 14 L CA 1.768 56.807 54.840 0.332 0.000 0.759 14 L CB -0.686 41.669 42.059 0.493 0.000 0.903 14 L HN 0.852 nan 8.230 nan 0.000 0.435 15 W N -1.279 120.204 121.300 0.305 0.000 2.678 15 W HA 0.058 4.716 4.660 -0.004 0.000 0.256 15 W C 2.139 178.768 176.519 0.182 0.000 1.280 15 W CA 0.972 58.478 57.345 0.268 0.000 1.345 15 W CB -1.514 28.142 29.460 0.327 0.000 1.118 15 W HN 0.221 nan 8.180 nan 0.000 0.629 16 T N -0.031 114.348 114.554 -0.291 0.000 2.706 16 T HA -0.203 4.145 4.350 -0.004 0.000 0.255 16 T C 1.850 176.417 174.700 -0.221 0.000 1.048 16 T CA 2.347 64.229 62.100 -0.364 0.000 1.153 16 T CB -1.125 67.466 68.868 -0.462 0.000 0.865 16 T HN 0.283 nan 8.240 nan 0.000 0.414 17 V N 0.201 120.055 119.914 -0.100 0.000 2.548 17 V HA 0.308 4.425 4.120 -0.004 0.000 0.249 17 V C 2.771 178.831 176.094 -0.058 0.000 1.055 17 V CA 1.452 63.661 62.300 -0.152 0.000 1.065 17 V CB -1.701 30.011 31.823 -0.184 0.000 0.681 17 V HN 0.602 nan 8.190 nan 0.000 0.462 18 G N -1.041 107.822 108.800 0.104 0.000 2.776 18 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.209 18 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.209 18 G C 0.343 175.356 174.900 0.188 0.000 1.145 18 G CA -0.200 45.010 45.100 0.183 0.000 0.791 18 G HN 0.683 nan 8.290 nan 0.000 0.530 19 W N 1.871 123.162 121.300 -0.016 0.000 2.655 19 W HA 0.374 5.032 4.660 -0.004 0.000 0.333 19 W C 0.947 177.416 176.519 -0.083 0.000 1.382 19 W CA -0.297 57.034 57.345 -0.022 0.000 1.398 19 W CB 0.575 29.992 29.460 -0.072 0.000 1.481 19 W HN -0.141 nan 8.180 nan 0.000 0.526 20 T N 4.324 118.582 114.554 -0.492 0.000 3.113 20 T HA 0.116 4.463 4.350 -0.004 0.000 0.256 20 T C 1.461 175.604 174.700 -0.929 0.000 1.131 20 T CA 1.312 63.078 62.100 -0.557 0.000 1.074 20 T CB -0.365 68.364 68.868 -0.232 0.000 0.944 20 T HN 0.942 nan 8.240 nan 0.000 0.516 21 G N 0.900 108.513 108.800 -1.978 0.000 2.163 21 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.213 21 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.213 21 G C 0.155 174.585 174.900 -0.782 0.000 0.991 21 G CA -0.203 43.834 45.100 -1.772 0.000 0.653 21 G HN 0.801 nan 8.290 nan 0.000 0.518 22 A N 0.717 123.259 122.820 -0.464 0.000 2.362 22 A HA 0.628 4.946 4.320 -0.004 0.000 0.276 22 A C 0.469 178.155 177.584 0.170 0.000 1.153 22 A CA 0.659 52.643 52.037 -0.088 0.000 0.813 22 A CB 0.443 19.406 19.000 -0.062 0.000 1.081 22 A HN 0.817 nan 8.150 nan 0.000 0.507 23 D N 2.220 122.707 120.400 0.145 0.000 2.712 23 D HA 0.530 5.168 4.640 -0.004 0.000 0.252 23 D C -2.061 174.253 176.300 0.025 0.000 1.123 23 D CA -1.151 52.965 54.000 0.193 0.000 1.109 23 D CB -0.331 40.628 40.800 0.266 0.000 1.313 23 D HN 0.172 nan 8.370 nan 0.000 0.629 24 P HA 0.051 nan 4.420 nan 0.000 0.219 24 P C 0.683 177.631 177.300 -0.587 0.000 1.150 24 P CA 0.986 63.868 63.100 -0.363 0.000 0.814 24 P CB -0.041 31.368 31.700 -0.485 0.000 0.787 25 F N -0.472 119.462 119.950 -0.027 0.000 2.641 25 F HA 0.495 5.020 4.527 -0.004 0.000 0.302 25 F C 1.372 177.158 175.800 -0.023 0.000 1.098 25 F CA -0.013 57.970 58.000 -0.028 0.000 1.318 25 F CB 0.372 39.348 39.000 -0.041 0.000 1.035 25 F HN -0.065 nan 8.300 nan 0.000 0.551 26 G N -0.294 108.535 108.800 0.050 0.000 2.576 26 G HA2 0.476 4.434 3.960 -0.004 0.000 0.290 26 G HA3 0.476 4.434 3.960 -0.004 0.000 0.290 26 G C -1.346 173.542 174.900 -0.020 0.000 1.442 26 G CA -0.591 44.522 45.100 0.021 0.000 0.792 26 G HN 0.013 nan 8.290 nan 0.000 0.491 27 V N -1.026 118.867 119.914 -0.036 0.000 3.170 27 V HA 0.855 4.973 4.120 -0.004 0.000 0.309 27 V C 1.066 177.094 176.094 -0.111 0.000 1.071 27 V CA -0.156 62.107 62.300 -0.063 0.000 1.063 27 V CB 0.998 32.791 31.823 -0.049 0.000 1.123 27 V HN 2.071 nan 8.190 nan 0.000 0.464 28 A N 1.790 124.524 122.820 -0.143 0.000 2.531 28 A HA 0.442 4.759 4.320 -0.004 0.000 0.236 28 A C 1.169 178.643 177.584 -0.184 0.000 1.062 28 A CA 0.515 52.416 52.037 -0.227 0.000 0.760 28 A CB -0.049 18.839 19.000 -0.187 0.000 0.995 28 A HN 1.774 nan 8.150 nan 0.000 0.501 29 T N -0.608 113.803 114.554 -0.239 0.000 3.044 29 T HA 0.371 4.719 4.350 -0.004 0.000 0.260 29 T C 0.522 175.131 174.700 -0.152 0.000 1.019 29 T CA -0.087 61.913 62.100 -0.166 0.000 0.921 29 T CB -0.058 68.712 68.868 -0.163 0.000 1.053 29 T HN 0.653 nan 8.240 nan 0.000 0.533 30 R N 0.316 120.710 120.500 -0.176 0.000 2.771 30 R HA 0.698 5.036 4.340 -0.004 0.000 0.274 30 R C -0.505 175.798 176.300 0.004 0.000 0.987 30 R CA -0.775 55.259 56.100 -0.109 0.000 0.908 30 R CB 1.546 31.656 30.300 -0.318 0.000 1.213 30 R HN 0.237 nan 8.270 nan 0.000 0.468 31 K N 1.318 121.815 120.400 0.162 0.000 2.202 31 K HA 0.147 4.465 4.320 -0.004 0.000 0.264 31 K C -0.033 176.681 176.600 0.190 0.000 1.010 31 K CA -0.292 56.080 56.287 0.142 0.000 0.940 31 K CB -0.032 32.542 32.500 0.123 0.000 0.983 31 K HN 0.657 nan 8.250 nan 0.000 0.475 32 N N -0.101 118.666 118.700 0.111 0.000 2.353 32 N HA 0.186 4.924 4.740 -0.004 0.000 0.248 32 N C -0.322 175.276 175.510 0.146 0.000 1.240 32 N CA 0.001 53.121 53.050 0.117 0.000 0.862 32 N CB 0.340 38.872 38.487 0.076 0.000 1.086 32 N HN 0.597 nan 8.380 nan 0.000 0.453 33 L N 2.216 123.550 121.223 0.184 0.000 2.272 33 L HA 0.281 4.619 4.340 -0.004 0.000 0.289 33 L C -0.233 176.731 176.870 0.156 0.000 1.032 33 L CA -0.565 54.384 54.840 0.181 0.000 0.810 33 L CB 0.815 43.048 42.059 0.290 0.000 1.205 33 L HN 0.517 nan 8.230 nan 0.000 0.422 34 D N 6.572 127.043 120.400 0.118 0.000 2.425 34 D HA 0.056 4.694 4.640 -0.004 0.000 0.247 34 D C -1.851 174.552 176.300 0.170 0.000 1.147 34 D CA -1.153 52.920 54.000 0.122 0.000 0.879 34 D CB 1.890 42.743 40.800 0.088 0.000 1.179 34 D HN 0.426 nan 8.370 nan 0.000 0.456 35 P HA -0.134 nan 4.420 nan 0.000 0.216 35 P C 1.638 179.098 177.300 0.268 0.000 1.150 35 P CA 0.437 63.696 63.100 0.265 0.000 0.837 35 P CB 0.286 32.134 31.700 0.248 0.000 0.786 36 V N 0.027 120.057 119.914 0.194 0.000 2.358 36 V HA -0.211 3.907 4.120 -0.004 0.000 0.246 36 V C 2.527 178.697 176.094 0.125 0.000 1.047 36 V CA 1.726 64.088 62.300 0.103 0.000 1.035 36 V CB -1.023 30.878 31.823 0.131 0.000 0.658 36 V HN 0.169 nan 8.190 nan 0.000 0.452 37 E N -0.006 120.293 120.200 0.165 0.000 2.085 37 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 37 E C 2.279 178.945 176.600 0.111 0.000 0.994 37 E CA 1.384 57.873 56.400 0.148 0.000 0.801 37 E CB -0.194 29.572 29.700 0.110 0.000 0.743 37 E HN 0.577 nan 8.360 nan 0.000 0.453 38 A N 0.511 123.442 122.820 0.186 0.000 1.851 38 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 38 A C 2.437 180.085 177.584 0.106 0.000 1.195 38 A CA 1.844 54.039 52.037 0.265 0.000 0.622 38 A CB -0.985 18.209 19.000 0.324 0.000 0.831 38 A HN 0.215 nan 8.150 nan 0.000 0.444 39 V N -0.229 119.694 119.914 0.014 0.000 2.282 39 V HA -0.355 3.763 4.120 -0.004 0.000 0.249 39 V C 2.363 178.323 176.094 -0.224 0.000 1.057 39 V CA 2.664 64.873 62.300 -0.152 0.000 1.032 39 V CB -1.288 30.328 31.823 -0.345 0.000 0.645 39 V HN 0.761 nan 8.190 nan 0.000 0.447 40 H N -0.332 118.684 119.070 -0.090 0.000 2.293 40 H HA -0.151 4.403 4.556 -0.004 0.000 0.300 40 H C 2.369 177.582 175.328 -0.191 0.000 1.082 40 H CA 1.881 57.855 56.048 -0.124 0.000 1.308 40 H CB -0.138 29.552 29.762 -0.121 0.000 1.375 40 H HN 0.210 nan 8.280 nan 0.000 0.495 41 K N 0.782 121.059 120.400 -0.205 0.000 2.044 41 K HA -0.134 4.183 4.320 -0.004 0.000 0.210 41 K C 2.050 178.443 176.600 -0.346 0.000 1.049 41 K CA 1.073 57.057 56.287 -0.505 0.000 0.927 41 K CB -0.473 31.287 32.500 -1.232 0.000 0.713 41 K HN 0.167 nan 8.250 nan 0.000 0.443 42 L N -0.352 120.753 121.223 -0.196 0.000 1.971 42 L HA -0.269 4.069 4.340 -0.004 0.000 0.215 42 L C 2.421 179.264 176.870 -0.045 0.000 1.072 42 L CA 1.607 56.393 54.840 -0.091 0.000 0.758 42 L CB -0.774 41.285 42.059 -0.000 0.000 0.889 42 L HN 0.297 nan 8.230 nan 0.000 0.433 43 A N 0.439 123.237 122.820 -0.036 0.000 1.892 43 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 43 A C 2.062 179.644 177.584 -0.003 0.000 1.188 43 A CA 2.221 54.254 52.037 -0.008 0.000 0.631 43 A CB -0.656 18.325 19.000 -0.030 0.000 0.822 43 A HN 0.604 nan 8.150 nan 0.000 0.447 44 E N 0.121 120.298 120.200 -0.038 0.000 2.204 44 E HA -0.075 4.273 4.350 -0.004 0.000 0.194 44 E C 1.690 178.274 176.600 -0.026 0.000 0.989 44 E CA 0.980 57.357 56.400 -0.038 0.000 0.824 44 E CB -0.337 29.320 29.700 -0.072 0.000 0.756 44 E HN 0.637 nan 8.360 nan 0.000 0.477 45 L N -0.233 120.971 121.223 -0.032 0.000 2.376 45 L HA 0.063 4.401 4.340 -0.004 0.000 0.219 45 L C 1.403 178.322 176.870 0.082 0.000 1.133 45 L CA 0.723 55.570 54.840 0.012 0.000 0.816 45 L CB -0.164 41.886 42.059 -0.015 0.000 0.933 45 L HN 0.449 nan 8.230 nan 0.000 0.449 46 G N -0.571 108.290 108.800 0.103 0.000 2.143 46 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.175 46 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.175 46 G C 0.315 175.363 174.900 0.245 0.000 1.004 46 G CA -0.208 44.987 45.100 0.158 0.000 0.671 46 G HN 0.434 nan 8.290 nan 0.000 0.512 47 A N -0.583 122.397 122.820 0.266 0.000 2.466 47 A HA 0.570 4.887 4.320 -0.004 0.000 0.238 47 A C 0.706 178.485 177.584 0.325 0.000 1.074 47 A CA 1.053 53.324 52.037 0.390 0.000 0.774 47 A CB 0.379 19.601 19.000 0.370 0.000 1.015 47 A HN 1.372 nan 8.150 nan 0.000 0.498 48 Y N 0.722 121.159 120.300 0.228 0.000 2.503 48 Y HA 0.435 4.983 4.550 -0.004 0.000 0.277 48 Y C 0.882 176.862 175.900 0.134 0.000 1.102 48 Y CA 0.707 58.900 58.100 0.155 0.000 1.261 48 Y CB 0.112 38.673 38.460 0.167 0.000 1.096 48 Y HN 0.879 nan 8.280 nan 0.000 0.546 49 G N 0.248 109.098 108.800 0.082 0.000 2.559 49 G HA2 0.442 4.399 3.960 -0.004 0.000 0.291 49 G HA3 0.442 4.399 3.960 -0.004 0.000 0.291 49 G C -2.255 172.774 174.900 0.215 0.000 1.424 49 G CA -0.530 44.580 45.100 0.018 0.000 0.786 49 G HN 0.188 nan 8.290 nan 0.000 0.485 50 I N 0.232 120.935 120.570 0.221 0.000 2.769 50 I HA 0.810 4.977 4.170 -0.004 0.000 0.298 50 I C -0.126 176.189 176.117 0.331 0.000 1.128 50 I CA -0.669 60.828 61.300 0.329 0.000 1.031 50 I CB 2.544 40.757 38.000 0.356 0.000 1.235 50 I HN 0.876 nan 8.210 nan 0.000 0.423 51 T N 2.785 117.544 114.554 0.342 0.000 2.916 51 T HA 0.822 5.170 4.350 -0.004 0.000 0.292 51 T C -0.821 174.101 174.700 0.371 0.000 1.064 51 T CA -0.553 61.656 62.100 0.182 0.000 1.011 51 T CB 1.860 70.791 68.868 0.105 0.000 1.152 51 T HN 0.600 nan 8.240 nan 0.000 0.510 52 F N -1.871 118.304 119.950 0.375 0.000 2.741 52 F HA 0.688 5.212 4.527 -0.004 0.000 0.311 52 F C -1.265 174.629 175.800 0.156 0.000 1.149 52 F CA -1.525 56.743 58.000 0.447 0.000 0.930 52 F CB 0.494 39.650 39.000 0.260 0.000 1.312 52 F HN 0.697 nan 8.300 nan 0.000 0.450 53 H N 1.097 120.375 119.070 0.347 0.000 2.467 53 H HA 0.244 4.798 4.556 -0.004 0.000 0.331 53 H C 0.530 176.038 175.328 0.299 0.000 1.120 53 H CA 0.016 56.127 56.048 0.105 0.000 1.270 53 H CB 1.039 30.765 29.762 -0.059 0.000 1.466 53 H HN 0.693 nan 8.280 nan 0.000 0.504 54 D N 2.201 122.802 120.400 0.335 0.000 2.160 54 D HA -0.303 4.335 4.640 -0.004 0.000 0.189 54 D C 0.623 177.035 176.300 0.187 0.000 1.003 54 D CA 1.938 56.098 54.000 0.267 0.000 0.846 54 D CB -0.567 40.345 40.800 0.186 0.000 0.949 54 D HN 0.677 nan 8.370 nan 0.000 0.446 55 N N 0.376 119.173 118.700 0.162 0.000 2.573 55 N HA -0.073 4.665 4.740 -0.004 0.000 0.187 55 N C 1.007 176.593 175.510 0.126 0.000 1.107 55 N CA 0.717 53.848 53.050 0.134 0.000 0.918 55 N CB 0.087 38.660 38.487 0.144 0.000 0.966 55 N HN 0.242 nan 8.380 nan 0.000 0.448 56 D N 0.422 120.932 120.400 0.184 0.000 2.144 56 D HA -0.085 4.553 4.640 -0.004 0.000 0.200 56 D C 1.748 178.096 176.300 0.080 0.000 0.978 56 D CA 0.796 54.926 54.000 0.217 0.000 0.833 56 D CB 0.123 41.174 40.800 0.418 0.000 0.961 56 D HN 0.216 nan 8.370 nan 0.000 0.470 57 L N -0.246 120.948 121.223 -0.049 0.000 2.349 57 L HA 0.250 4.588 4.340 -0.004 0.000 0.200 57 L C 0.307 177.098 176.870 -0.132 0.000 1.064 57 L CA 0.645 55.337 54.840 -0.248 0.000 0.821 57 L CB 0.384 42.017 42.059 -0.710 0.000 1.027 57 L HN -0.203 nan 8.230 nan 0.000 0.476 58 I N 0.985 121.517 120.570 -0.064 0.000 2.354 58 I HA 0.340 4.507 4.170 -0.004 0.000 0.286 58 I C -2.202 173.941 176.117 0.043 0.000 1.007 58 I CA -2.051 59.238 61.300 -0.019 0.000 1.167 58 I CB 1.118 39.105 38.000 -0.022 0.000 1.320 58 I HN -0.035 nan 8.210 nan 0.000 0.458 59 P HA -0.099 nan 4.420 nan 0.000 0.266 59 P C 0.559 177.953 177.300 0.156 0.000 1.186 59 P CA 0.213 63.378 63.100 0.109 0.000 0.767 59 P CB 0.451 32.203 31.700 0.086 0.000 0.820 60 F N 2.351 122.339 119.950 0.064 0.000 2.202 60 F HA -0.226 4.298 4.527 -0.004 0.000 0.301 60 F C 1.798 177.643 175.800 0.075 0.000 1.082 60 F CA 1.904 59.957 58.000 0.087 0.000 1.313 60 F CB -0.005 39.077 39.000 0.137 0.000 1.024 60 F HN 0.314 nan 8.300 nan 0.000 0.495 61 D N 0.271 120.796 120.400 0.207 0.000 2.327 61 D HA 0.073 4.710 4.640 -0.004 0.000 0.205 61 D C 0.795 177.122 176.300 0.045 0.000 0.989 61 D CA 0.614 54.686 54.000 0.120 0.000 0.873 61 D CB -0.178 40.725 40.800 0.171 0.000 0.955 61 D HN 0.173 nan 8.370 nan 0.000 0.515 62 A N 1.210 124.054 122.820 0.040 0.000 2.624 62 A HA 0.136 4.454 4.320 -0.004 0.000 0.231 62 A C 0.997 178.577 177.584 -0.007 0.000 1.034 62 A CA 0.889 52.936 52.037 0.015 0.000 0.754 62 A CB -0.242 18.764 19.000 0.008 0.000 0.953 62 A HN 0.394 nan 8.150 nan 0.000 0.509 63 T N -0.535 114.018 114.554 -0.002 0.000 2.770 63 T HA 0.553 4.900 4.350 -0.004 0.000 0.281 63 T C 1.436 176.127 174.700 -0.016 0.000 0.981 63 T CA 0.582 62.675 62.100 -0.011 0.000 0.955 63 T CB 0.599 69.465 68.868 -0.003 0.000 1.060 63 T HN 1.135 nan 8.240 nan 0.000 0.531 64 E N 0.271 120.460 120.200 -0.019 0.000 2.058 64 E HA -0.015 4.333 4.350 -0.004 0.000 0.194 64 E C 2.527 179.123 176.600 -0.007 0.000 0.997 64 E CA 2.004 58.393 56.400 -0.018 0.000 0.801 64 E CB -1.417 28.272 29.700 -0.018 0.000 0.746 64 E HN 0.961 nan 8.360 nan 0.000 0.450 65 A N 1.116 123.935 122.820 -0.002 0.000 1.883 65 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 65 A C 2.252 179.839 177.584 0.005 0.000 1.186 65 A CA 2.048 54.087 52.037 0.004 0.000 0.624 65 A CB -0.430 18.573 19.000 0.005 0.000 0.822 65 A HN 0.577 nan 8.150 nan 0.000 0.444 66 E N -0.661 119.542 120.200 0.004 0.000 2.106 66 E HA -0.154 4.193 4.350 -0.004 0.000 0.192 66 E C 2.130 178.731 176.600 0.002 0.000 0.984 66 E CA 1.141 57.545 56.400 0.007 0.000 0.806 66 E CB -0.227 29.479 29.700 0.009 0.000 0.750 66 E HN 0.684 nan 8.360 nan 0.000 0.458 67 R N 1.324 121.821 120.500 -0.004 0.000 2.097 67 R HA -0.217 4.121 4.340 -0.004 0.000 0.236 67 R C 1.816 178.116 176.300 0.000 0.000 1.135 67 R CA 1.743 57.837 56.100 -0.009 0.000 0.934 67 R CB -0.073 30.217 30.300 -0.017 0.000 0.846 67 R HN 0.022 nan 8.270 nan 0.000 0.431 68 E N 0.738 120.942 120.200 0.007 0.000 2.110 68 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 68 E C 1.784 178.398 176.600 0.023 0.000 0.988 68 E CA 1.209 57.620 56.400 0.018 0.000 0.804 68 E CB -0.212 29.498 29.700 0.017 0.000 0.745 68 E HN 0.454 nan 8.360 nan 0.000 0.458 69 K N 0.763 121.175 120.400 0.020 0.000 1.985 69 K HA -0.106 4.212 4.320 -0.004 0.000 0.210 69 K C 2.266 178.886 176.600 0.033 0.000 1.047 69 K CA 1.188 57.490 56.287 0.025 0.000 0.932 69 K CB -0.215 32.298 32.500 0.021 0.000 0.716 69 K HN 0.002 nan 8.250 nan 0.000 0.439 70 I N 1.260 121.844 120.570 0.024 0.000 2.151 70 I HA -0.325 3.842 4.170 -0.004 0.000 0.243 70 I C 2.265 178.410 176.117 0.047 0.000 1.080 70 I CA 1.257 62.571 61.300 0.023 0.000 1.339 70 I CB -0.252 37.738 38.000 -0.017 0.000 1.039 70 I HN 0.207 nan 8.210 nan 0.000 0.409 71 L N 0.352 121.597 121.223 0.037 0.000 2.131 71 L HA -0.147 4.191 4.340 -0.004 0.000 0.210 71 L C 2.619 179.557 176.870 0.113 0.000 1.092 71 L CA 1.370 56.256 54.840 0.077 0.000 0.759 71 L CB -0.989 41.097 42.059 0.046 0.000 0.903 71 L HN 0.351 nan 8.230 nan 0.000 0.435 72 G N -0.162 108.685 108.800 0.077 0.000 2.453 72 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.215 72 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.215 72 G C 1.132 176.072 174.900 0.067 0.000 1.201 72 G CA 0.988 46.125 45.100 0.062 0.000 0.784 72 G HN 0.311 nan 8.290 nan 0.000 0.545 73 D N -0.018 120.430 120.400 0.080 0.000 2.144 73 D HA -0.069 4.569 4.640 -0.004 0.000 0.200 73 D C 2.027 178.377 176.300 0.084 0.000 0.978 73 D CA 0.421 54.468 54.000 0.078 0.000 0.833 73 D CB -0.370 40.484 40.800 0.089 0.000 0.961 73 D HN 0.270 nan 8.370 nan 0.000 0.470 74 F N 1.866 121.800 119.950 -0.027 0.000 2.051 74 F HA -0.170 4.355 4.527 -0.004 0.000 0.296 74 F C 1.956 177.736 175.800 -0.033 0.000 1.122 74 F CA 1.452 59.422 58.000 -0.050 0.000 1.201 74 F CB -0.461 38.479 39.000 -0.099 0.000 0.978 74 F HN -0.134 nan 8.300 nan 0.000 0.472 75 N N -0.383 118.356 118.700 0.065 0.000 2.149 75 N HA -0.250 4.487 4.740 -0.004 0.000 0.188 75 N C 1.748 177.215 175.510 -0.072 0.000 1.019 75 N CA 1.260 54.303 53.050 -0.013 0.000 0.857 75 N CB -0.301 38.218 38.487 0.054 0.000 0.997 75 N HN 0.243 nan 8.380 nan 0.000 0.426 76 Q N 0.797 120.570 119.800 -0.045 0.000 2.061 76 Q HA -0.038 4.300 4.340 -0.004 0.000 0.204 76 Q C 1.922 177.871 176.000 -0.085 0.000 0.984 76 Q CA 1.889 57.668 55.803 -0.041 0.000 0.846 76 Q CB -0.509 28.227 28.738 -0.002 0.000 0.902 76 Q HN 0.423 nan 8.270 nan 0.000 0.421 77 A N -0.107 122.614 122.820 -0.166 0.000 1.902 77 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 77 A C 2.121 179.501 177.584 -0.339 0.000 1.181 77 A CA 1.453 53.315 52.037 -0.292 0.000 0.623 77 A CB -0.781 17.967 19.000 -0.419 0.000 0.818 77 A HN 0.441 nan 8.150 nan 0.000 0.443 78 L N -0.526 120.480 121.223 -0.362 0.000 1.989 78 L HA -0.226 4.111 4.340 -0.004 0.000 0.211 78 L C 3.202 179.974 176.870 -0.163 0.000 1.071 78 L CA 2.053 56.722 54.840 -0.285 0.000 0.749 78 L CB -0.908 40.988 42.059 -0.272 0.000 0.890 78 L HN 0.523 nan 8.230 nan 0.000 0.431 79 K N 0.252 120.579 120.400 -0.122 0.000 1.978 79 K HA -0.252 4.066 4.320 -0.004 0.000 0.214 79 K C 1.732 178.301 176.600 -0.051 0.000 1.049 79 K CA 2.204 58.452 56.287 -0.067 0.000 0.939 79 K CB -1.411 31.064 32.500 -0.042 0.000 0.721 79 K HN 0.331 nan 8.250 nan 0.000 0.441 80 D N 0.096 120.472 120.400 -0.040 0.000 2.228 80 D HA -0.124 4.514 4.640 -0.004 0.000 0.203 80 D C 2.014 178.312 176.300 -0.004 0.000 0.988 80 D CA 2.288 56.290 54.000 0.003 0.000 0.864 80 D CB -0.191 40.655 40.800 0.077 0.000 0.928 80 D HN 0.741 nan 8.370 nan 0.000 0.469 81 T N -5.117 109.404 114.554 -0.054 0.000 2.990 81 T HA 0.381 4.729 4.350 -0.004 0.000 0.249 81 T C 1.728 176.396 174.700 -0.053 0.000 1.039 81 T CA 0.649 62.720 62.100 -0.049 0.000 1.036 81 T CB 0.848 69.645 68.868 -0.118 0.000 0.994 81 T HN 0.183 nan 8.240 nan 0.000 0.489 82 G N 1.643 110.399 108.800 -0.074 0.000 2.176 82 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.253 82 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.253 82 G C -0.013 174.821 174.900 -0.110 0.000 0.979 82 G CA 0.056 45.113 45.100 -0.072 0.000 0.641 82 G HN 0.638 nan 8.290 nan 0.000 0.530 83 L N 0.830 121.978 121.223 -0.126 0.000 2.485 83 L HA 0.292 4.630 4.340 -0.004 0.000 0.275 83 L C 1.045 177.816 176.870 -0.166 0.000 1.207 83 L CA -0.016 54.737 54.840 -0.143 0.000 0.855 83 L CB 0.354 42.355 42.059 -0.097 0.000 1.114 83 L HN 0.052 nan 8.230 nan 0.000 0.485 84 K N 2.038 122.285 120.400 -0.255 0.000 2.148 84 K HA 0.523 4.841 4.320 -0.004 0.000 0.239 84 K C -0.641 175.921 176.600 -0.064 0.000 1.018 84 K CA -0.680 55.484 56.287 -0.204 0.000 0.923 84 K CB 1.639 33.922 32.500 -0.362 0.000 1.117 84 K HN 0.252 nan 8.250 nan 0.000 0.477 85 V N 2.868 122.791 119.914 0.015 0.000 2.383 85 V HA 0.131 4.248 4.120 -0.004 0.000 0.264 85 V C -2.029 174.093 176.094 0.047 0.000 1.001 85 V CA -1.121 61.243 62.300 0.106 0.000 0.828 85 V CB 1.077 33.040 31.823 0.235 0.000 1.069 85 V HN 0.566 nan 8.190 nan 0.000 0.451 86 P HA 0.061 nan 4.420 nan 0.000 0.227 86 P C 0.331 177.645 177.300 0.022 0.000 1.161 86 P CA 0.823 63.959 63.100 0.059 0.000 0.788 86 P CB 0.479 32.258 31.700 0.132 0.000 0.822 87 M N -0.179 119.394 119.600 -0.045 0.000 2.433 87 M HA 0.394 4.872 4.480 -0.004 0.000 0.290 87 M C -2.016 174.114 176.300 -0.284 0.000 1.173 87 M CA -0.940 54.257 55.300 -0.172 0.000 0.905 87 M CB 2.627 35.047 32.600 -0.300 0.000 1.692 87 M HN -0.419 nan 8.290 nan 0.000 0.462 88 V N 2.111 121.836 119.914 -0.315 0.000 2.876 88 V HA 0.822 4.940 4.120 -0.004 0.000 0.312 88 V C -0.400 175.347 176.094 -0.578 0.000 1.085 88 V CA -0.444 61.582 62.300 -0.457 0.000 0.945 88 V CB 2.244 33.885 31.823 -0.304 0.000 1.017 88 V HN 0.983 nan 8.190 nan 0.000 0.428 89 T N 1.530 115.750 114.554 -0.557 0.000 2.864 89 T HA 0.605 4.953 4.350 -0.004 0.000 0.299 89 T C -0.807 173.716 174.700 -0.296 0.000 1.166 89 T CA -0.231 61.485 62.100 -0.640 0.000 1.007 89 T CB 2.029 70.533 68.868 -0.606 0.000 1.219 89 T HN 0.755 nan 8.240 nan 0.000 0.506 90 T N 3.219 117.661 114.554 -0.186 0.000 2.859 90 T HA 0.448 4.795 4.350 -0.004 0.000 0.281 90 T C -0.179 174.538 174.700 0.029 0.000 1.005 90 T CA -0.777 61.324 62.100 0.000 0.000 1.025 90 T CB 0.989 69.877 68.868 0.034 0.000 0.977 90 T HN 0.534 nan 8.240 nan 0.000 0.458 91 N N 2.684 121.340 118.700 -0.073 0.000 2.415 91 N HA 0.168 4.906 4.740 -0.004 0.000 0.246 91 N C -0.465 174.714 175.510 -0.552 0.000 1.078 91 N CA -0.273 52.494 53.050 -0.471 0.000 0.942 91 N CB 0.092 38.218 38.487 -0.602 0.000 1.140 91 N HN 0.562 nan 8.380 nan 0.000 0.501 92 L N 4.616 125.463 121.223 -0.627 0.000 3.154 92 L HA 0.286 4.624 4.340 -0.004 0.000 0.266 92 L C -0.030 176.552 176.870 -0.481 0.000 1.300 92 L CA -0.188 54.075 54.840 -0.963 0.000 1.028 92 L CB -0.332 41.219 42.059 -0.846 0.000 1.412 92 L HN 0.492 nan 8.230 nan 0.000 0.564 93 F N -5.169 114.719 119.950 -0.104 0.000 2.953 93 F HA 0.259 4.784 4.527 -0.004 0.000 0.382 93 F C 1.500 177.374 175.800 0.123 0.000 0.965 93 F CA -0.214 57.797 58.000 0.017 0.000 1.081 93 F CB -0.301 38.650 39.000 -0.083 0.000 1.132 93 F HN -0.113 nan 8.300 nan 0.000 0.567 94 S N -0.853 114.780 115.700 -0.112 0.000 2.441 94 S HA 0.015 4.483 4.470 -0.004 0.000 0.224 94 S C 0.510 175.114 174.600 0.006 0.000 1.043 94 S CA 0.469 58.688 58.200 0.030 0.000 0.948 94 S CB -0.600 62.559 63.200 -0.067 0.000 0.810 94 S HN 0.518 nan 8.310 nan 0.000 0.504 95 H N 4.337 123.341 119.070 -0.111 0.000 2.928 95 H HA 0.109 4.663 4.556 -0.004 0.000 0.338 95 H C -1.685 173.525 175.328 -0.197 0.000 1.047 95 H CA -1.158 54.718 56.048 -0.287 0.000 1.435 95 H CB 0.801 30.182 29.762 -0.634 0.000 1.428 95 H HN -0.063 nan 8.280 nan 0.000 0.590 96 P HA -0.223 nan 4.420 nan 0.000 0.220 96 P C 1.538 178.810 177.300 -0.047 0.000 1.144 96 P CA 0.760 63.770 63.100 -0.151 0.000 0.800 96 P CB 0.093 31.657 31.700 -0.226 0.000 0.772 97 V N -1.294 118.622 119.914 0.003 0.000 2.594 97 V HA -0.156 3.962 4.120 -0.004 0.000 0.253 97 V C 1.229 177.168 176.094 -0.257 0.000 1.069 97 V CA 1.460 63.634 62.300 -0.209 0.000 1.082 97 V CB -1.116 30.447 31.823 -0.433 0.000 0.680 97 V HN -0.093 nan 8.190 nan 0.000 0.469 98 F N 0.995 121.013 119.950 0.113 0.000 2.798 98 F HA 0.258 4.783 4.527 -0.004 0.000 0.291 98 F C 1.793 177.615 175.800 0.037 0.000 1.174 98 F CA -0.291 57.753 58.000 0.074 0.000 1.392 98 F CB -0.696 38.337 39.000 0.055 0.000 0.966 98 F HN 0.265 nan 8.300 nan 0.000 0.509 99 K N -0.807 119.667 120.400 0.122 0.000 2.362 99 K HA -0.135 4.183 4.320 -0.004 0.000 0.200 99 K C 0.703 177.337 176.600 0.057 0.000 1.046 99 K CA 1.665 57.994 56.287 0.069 0.000 0.952 99 K CB -0.004 32.513 32.500 0.027 0.000 0.753 99 K HN 0.150 nan 8.250 nan 0.000 0.466 100 D N 0.164 120.613 120.400 0.081 0.000 2.469 100 D HA 0.192 4.829 4.640 -0.004 0.000 0.215 100 D C 0.047 176.393 176.300 0.077 0.000 1.154 100 D CA 0.581 54.618 54.000 0.062 0.000 0.832 100 D CB 1.035 41.877 40.800 0.071 0.000 1.008 100 D HN 0.413 nan 8.370 nan 0.000 0.506 101 G N -1.739 107.130 108.800 0.116 0.000 2.408 101 G HA2 0.265 4.223 3.960 -0.004 0.000 0.682 101 G HA3 0.265 4.223 3.960 -0.004 0.000 0.682 101 G C 0.459 175.494 174.900 0.225 0.000 1.303 101 G CA -0.336 44.823 45.100 0.099 0.000 0.966 101 G HN 0.302 nan 8.290 nan 0.000 0.560 102 G N -1.286 107.579 108.800 0.108 0.000 2.606 102 G HA2 0.458 4.416 3.960 -0.004 0.000 0.213 102 G HA3 0.458 4.416 3.960 -0.004 0.000 0.213 102 G C 1.371 176.436 174.900 0.276 0.000 2.020 102 G CA 0.982 46.156 45.100 0.123 0.000 0.814 102 G HN 0.545 nan 8.290 nan 0.000 0.685 103 F N 2.248 122.219 119.950 0.035 0.000 2.192 103 F HA -0.037 4.488 4.527 -0.004 0.000 0.301 103 F C 2.737 178.579 175.800 0.071 0.000 1.079 103 F CA 1.532 59.563 58.000 0.051 0.000 1.303 103 F CB -0.998 38.024 39.000 0.036 0.000 1.024 103 F HN 0.292 nan 8.300 nan 0.000 0.494 104 T N -4.084 110.633 114.554 0.272 0.000 3.215 104 T HA 0.226 4.574 4.350 -0.004 0.000 0.271 104 T C 0.532 175.349 174.700 0.195 0.000 1.012 104 T CA -0.160 62.072 62.100 0.220 0.000 0.899 104 T CB -0.250 68.781 68.868 0.272 0.000 1.089 104 T HN -0.003 nan 8.240 nan 0.000 0.552 105 S N 1.260 117.074 115.700 0.190 0.000 2.560 105 S HA 0.136 4.603 4.470 -0.004 0.000 0.284 105 S C 1.328 176.009 174.600 0.136 0.000 1.327 105 S CA -0.464 57.836 58.200 0.166 0.000 1.055 105 S CB 0.224 63.540 63.200 0.194 0.000 0.868 105 S HN 0.429 nan 8.310 nan 0.000 0.506 106 N N 2.432 121.200 118.700 0.114 0.000 2.188 106 N HA -0.054 4.683 4.740 -0.004 0.000 0.184 106 N C 0.239 175.797 175.510 0.080 0.000 1.018 106 N CA 0.662 53.767 53.050 0.092 0.000 0.858 106 N CB -0.325 38.211 38.487 0.082 0.000 0.989 106 N HN 0.694 nan 8.380 nan 0.000 0.426 107 D N 0.830 121.279 120.400 0.081 0.000 2.371 107 D HA -0.022 4.616 4.640 -0.004 0.000 0.256 107 D C 1.094 177.446 176.300 0.087 0.000 1.193 107 D CA -0.009 54.035 54.000 0.072 0.000 0.881 107 D CB 0.889 41.728 40.800 0.066 0.000 1.143 107 D HN 0.078 nan 8.370 nan 0.000 0.473 108 R N 2.343 122.885 120.500 0.071 0.000 2.120 108 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 108 R C 2.076 178.429 176.300 0.088 0.000 1.123 108 R CA 1.674 57.818 56.100 0.073 0.000 0.975 108 R CB 0.053 30.384 30.300 0.052 0.000 0.866 108 R HN 0.497 nan 8.270 nan 0.000 0.446 109 S N -0.131 115.617 115.700 0.080 0.000 2.406 109 S HA -0.058 4.410 4.470 -0.004 0.000 0.228 109 S C 1.937 176.625 174.600 0.146 0.000 1.020 109 S CA 0.786 59.039 58.200 0.089 0.000 0.965 109 S CB -0.249 62.981 63.200 0.050 0.000 0.798 109 S HN 0.364 nan 8.310 nan 0.000 0.488 110 I N 1.444 122.107 120.570 0.155 0.000 2.439 110 I HA -0.062 4.105 4.170 -0.004 0.000 0.251 110 I C 2.954 179.261 176.117 0.316 0.000 1.139 110 I CA 0.783 62.231 61.300 0.246 0.000 1.438 110 I CB -0.284 37.827 38.000 0.185 0.000 1.085 110 I HN 0.229 nan 8.210 nan 0.000 0.427 111 R N 0.796 121.432 120.500 0.226 0.000 2.081 111 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 111 R C 2.451 178.869 176.300 0.197 0.000 1.131 111 R CA 1.254 57.484 56.100 0.217 0.000 0.960 111 R CB -0.345 30.044 30.300 0.148 0.000 0.856 111 R HN 0.361 nan 8.270 nan 0.000 0.436 112 R N -0.178 120.421 120.500 0.165 0.000 2.073 112 R HA -0.143 4.194 4.340 -0.004 0.000 0.234 112 R C 2.192 178.604 176.300 0.187 0.000 1.134 112 R CA 1.573 57.753 56.100 0.133 0.000 0.952 112 R CB -0.479 29.890 30.300 0.114 0.000 0.850 112 R HN 0.171 nan 8.270 nan 0.000 0.433 113 F N 1.592 121.620 119.950 0.129 0.000 2.102 113 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 113 F C 2.286 178.238 175.800 0.254 0.000 1.105 113 F CA 1.366 59.461 58.000 0.158 0.000 1.239 113 F CB -0.563 38.515 39.000 0.129 0.000 0.991 113 F HN -0.014 nan 8.300 nan 0.000 0.474 114 A N 0.436 123.392 122.820 0.227 0.000 1.877 114 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 114 A C 2.139 179.804 177.584 0.134 0.000 1.186 114 A CA 1.796 53.920 52.037 0.146 0.000 0.620 114 A CB -1.364 17.817 19.000 0.302 0.000 0.822 114 A HN 0.508 nan 8.150 nan 0.000 0.443 115 L N -0.153 121.187 121.223 0.195 0.000 2.017 115 L HA -0.066 4.271 4.340 -0.004 0.000 0.208 115 L C 2.657 179.518 176.870 -0.014 0.000 1.073 115 L CA 2.277 57.187 54.840 0.116 0.000 0.745 115 L CB -0.986 41.038 42.059 -0.059 0.000 0.894 115 L HN 0.348 nan 8.230 nan 0.000 0.432 116 A N -0.756 122.033 122.820 -0.053 0.000 1.933 116 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 116 A C 2.463 179.999 177.584 -0.080 0.000 1.175 116 A CA 1.980 53.957 52.037 -0.100 0.000 0.628 116 A CB -0.626 18.378 19.000 0.007 0.000 0.814 116 A HN 0.506 nan 8.150 nan 0.000 0.444 117 K N -0.489 119.831 120.400 -0.133 0.000 2.057 117 K HA -0.096 4.221 4.320 -0.004 0.000 0.207 117 K C 1.851 178.457 176.600 0.010 0.000 1.049 117 K CA 1.559 57.779 56.287 -0.111 0.000 0.931 117 K CB -0.227 32.101 32.500 -0.286 0.000 0.714 117 K HN 0.277 nan 8.250 nan 0.000 0.440 118 V N 1.532 121.463 119.914 0.028 0.000 2.323 118 V HA -0.234 3.883 4.120 -0.004 0.000 0.244 118 V C 2.226 178.290 176.094 -0.049 0.000 1.041 118 V CA 1.468 63.832 62.300 0.108 0.000 1.025 118 V CB -0.310 31.660 31.823 0.246 0.000 0.656 118 V HN 0.296 nan 8.190 nan 0.000 0.451 119 L N -0.658 120.455 121.223 -0.183 0.000 2.012 119 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 119 L C 2.491 179.178 176.870 -0.304 0.000 1.073 119 L CA 2.166 56.756 54.840 -0.417 0.000 0.748 119 L CB -0.936 40.733 42.059 -0.649 0.000 0.891 119 L HN 0.410 nan 8.230 nan 0.000 0.431 120 H N -1.151 117.860 119.070 -0.098 0.000 2.421 120 H HA -0.155 4.399 4.556 -0.004 0.000 0.298 120 H C 2.116 177.461 175.328 0.027 0.000 1.087 120 H CA 1.380 57.417 56.048 -0.019 0.000 1.330 120 H CB 0.035 29.781 29.762 -0.027 0.000 1.388 120 H HN 0.270 nan 8.280 nan 0.000 0.526 121 N N 0.447 119.243 118.700 0.160 0.000 2.331 121 N HA -0.075 4.662 4.740 -0.004 0.000 0.180 121 N C 1.568 177.161 175.510 0.137 0.000 1.019 121 N CA 0.592 53.768 53.050 0.210 0.000 0.881 121 N CB -0.029 38.642 38.487 0.308 0.000 0.972 121 N HN 0.323 nan 8.380 nan 0.000 0.435 122 I N 0.369 120.878 120.570 -0.102 0.000 2.179 122 I HA -0.251 3.917 4.170 -0.004 0.000 0.242 122 I C 1.358 177.414 176.117 -0.103 0.000 1.088 122 I CA 1.106 62.258 61.300 -0.247 0.000 1.357 122 I CB -0.261 37.609 38.000 -0.217 0.000 1.051 122 I HN 0.134 nan 8.210 nan 0.000 0.409 123 D N 0.756 121.193 120.400 0.062 0.000 2.097 123 D HA -0.180 4.458 4.640 -0.004 0.000 0.195 123 D C 2.043 178.311 176.300 -0.053 0.000 0.989 123 D CA 1.113 55.116 54.000 0.005 0.000 0.827 123 D CB -0.421 40.496 40.800 0.195 0.000 0.966 123 D HN 0.179 nan 8.370 nan 0.000 0.456 124 L N 0.967 122.218 121.223 0.047 0.000 2.079 124 L HA -0.110 4.227 4.340 -0.004 0.000 0.210 124 L C 2.117 179.021 176.870 0.057 0.000 1.081 124 L CA 1.637 56.526 54.840 0.081 0.000 0.752 124 L CB -0.639 41.513 42.059 0.155 0.000 0.896 124 L HN -0.028 nan 8.230 nan 0.000 0.433 125 A N -0.476 122.364 122.820 0.033 0.000 1.877 125 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 125 A C 2.476 180.014 177.584 -0.076 0.000 1.186 125 A CA 1.927 53.984 52.037 0.032 0.000 0.620 125 A CB -1.246 17.849 19.000 0.159 0.000 0.822 125 A HN 0.574 nan 8.150 nan 0.000 0.443 126 A N -0.447 122.203 122.820 -0.283 0.000 1.851 126 A HA -0.255 4.062 4.320 -0.004 0.000 0.216 126 A C 1.991 179.465 177.584 -0.183 0.000 1.195 126 A CA 2.008 53.797 52.037 -0.412 0.000 0.622 126 A CB -0.840 17.437 19.000 -1.205 0.000 0.831 126 A HN 0.637 nan 8.150 nan 0.000 0.444 127 E N -1.002 119.118 120.200 -0.134 0.000 2.136 127 E HA -0.239 4.109 4.350 -0.004 0.000 0.202 127 E C 1.971 178.589 176.600 0.030 0.000 1.019 127 E CA 1.830 58.219 56.400 -0.019 0.000 0.819 127 E CB -0.171 29.543 29.700 0.024 0.000 0.739 127 E HN 0.584 nan 8.360 nan 0.000 0.458 128 M N -1.569 118.069 119.600 0.062 0.000 2.492 128 M HA 0.044 4.522 4.480 -0.004 0.000 0.262 128 M C 1.584 177.923 176.300 0.066 0.000 1.090 128 M CA 1.221 56.589 55.300 0.112 0.000 1.110 128 M CB 0.408 33.133 32.600 0.208 0.000 1.407 128 M HN 0.387 nan 8.290 nan 0.000 0.470 129 G N 0.857 109.673 108.800 0.025 0.000 2.157 129 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.248 129 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.248 129 G C 0.311 175.221 174.900 0.017 0.000 0.979 129 G CA 0.171 45.281 45.100 0.017 0.000 0.650 129 G HN 0.753 nan 8.290 nan 0.000 0.529 130 A N 0.092 122.923 122.820 0.018 0.000 2.511 130 A HA 0.546 4.863 4.320 -0.004 0.000 0.242 130 A C 1.287 178.886 177.584 0.025 0.000 1.069 130 A CA 1.049 53.096 52.037 0.016 0.000 0.763 130 A CB 0.277 19.279 19.000 0.003 0.000 1.001 130 A HN 0.433 nan 8.150 nan 0.000 0.498 131 E N 1.040 121.260 120.200 0.033 0.000 2.364 131 E HA 0.031 4.379 4.350 -0.004 0.000 0.196 131 E C -0.185 176.454 176.600 0.066 0.000 0.990 131 E CA 0.716 57.139 56.400 0.037 0.000 0.886 131 E CB 0.193 29.906 29.700 0.021 0.000 0.866 131 E HN 0.652 nan 8.360 nan 0.000 0.493 132 T N 1.129 115.721 114.554 0.064 0.000 2.841 132 T HA 0.415 4.762 4.350 -0.004 0.000 0.283 132 T C -1.140 173.598 174.700 0.063 0.000 1.000 132 T CA -0.560 61.586 62.100 0.077 0.000 0.977 132 T CB 1.338 70.212 68.868 0.010 0.000 0.979 132 T HN -0.042 nan 8.240 nan 0.000 0.446 133 F N 3.692 123.631 119.950 -0.019 0.000 2.347 133 F HA 0.604 5.129 4.527 -0.004 0.000 0.366 133 F C -0.577 175.202 175.800 -0.035 0.000 1.107 133 F CA -0.770 57.209 58.000 -0.036 0.000 1.058 133 F CB 0.638 39.650 39.000 0.019 0.000 1.236 133 F HN 0.285 nan 8.300 nan 0.000 0.456 134 V N 7.171 126.761 119.914 -0.541 0.000 2.686 134 V HA 0.333 4.450 4.120 -0.004 0.000 0.295 134 V C 0.051 175.917 176.094 -0.380 0.000 1.057 134 V CA -0.429 61.657 62.300 -0.355 0.000 1.012 134 V CB 1.701 33.321 31.823 -0.339 0.000 1.006 134 V HN 0.725 nan 8.190 nan 0.000 0.477 135 M N 4.738 124.269 119.600 -0.114 0.000 2.046 135 M HA 0.287 4.765 4.480 -0.004 0.000 0.309 135 M C -1.459 174.872 176.300 0.052 0.000 0.935 135 M CA -0.143 55.127 55.300 -0.049 0.000 0.915 135 M CB 1.621 34.230 32.600 0.015 0.000 1.474 135 M HN 0.774 nan 8.290 nan 0.000 0.415 136 W N 4.018 125.241 121.300 -0.129 0.000 2.288 136 W HA 0.601 5.258 4.660 -0.004 0.000 0.325 136 W C 0.228 176.668 176.519 -0.132 0.000 1.019 136 W CA -0.955 56.325 57.345 -0.108 0.000 1.403 136 W CB 1.048 30.440 29.460 -0.114 0.000 1.226 136 W HN 0.722 nan 8.180 nan 0.000 0.391 137 G N 3.929 112.419 108.800 -0.516 0.000 3.102 137 G HA2 0.252 4.209 3.960 -0.004 0.000 0.264 137 G HA3 0.252 4.209 3.960 -0.004 0.000 0.264 137 G C 0.995 175.295 174.900 -0.999 0.000 0.788 137 G CA 0.080 44.815 45.100 -0.609 0.000 2.029 137 G HN 0.825 nan 8.290 nan 0.000 0.608 138 G N 1.194 108.964 108.800 -1.716 0.000 2.448 138 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.219 138 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.219 138 G C 1.663 176.070 174.900 -0.821 0.000 1.127 138 G CA 0.112 44.053 45.100 -1.931 0.000 0.766 138 G HN 0.465 nan 8.290 nan 0.000 0.552 139 R N 0.313 120.503 120.500 -0.517 0.000 2.397 139 R HA 0.131 4.469 4.340 -0.004 0.000 0.241 139 R C -0.359 175.786 176.300 -0.258 0.000 0.914 139 R CA -0.057 55.878 56.100 -0.275 0.000 1.071 139 R CB 0.480 30.725 30.300 -0.092 0.000 1.116 139 R HN 0.238 nan 8.270 nan 0.000 0.524 140 E N 1.575 121.588 120.200 -0.312 0.000 2.003 140 E HA 0.400 4.748 4.350 -0.004 0.000 0.279 140 E C 0.629 176.845 176.600 -0.640 0.000 1.132 140 E CA -0.012 56.242 56.400 -0.244 0.000 0.888 140 E CB 0.883 30.527 29.700 -0.093 0.000 1.056 140 E HN 0.377 nan 8.360 nan 0.000 0.399 141 G N 1.080 109.386 108.800 -0.823 0.000 2.404 141 G HA2 0.398 4.356 3.960 -0.004 0.000 0.253 141 G HA3 0.398 4.356 3.960 -0.004 0.000 0.253 141 G C -1.057 173.477 174.900 -0.611 0.000 1.253 141 G CA -0.041 44.305 45.100 -1.256 0.000 0.917 141 G HN 0.666 nan 8.290 nan 0.000 0.480 142 S N -1.714 113.721 115.700 -0.441 0.000 2.611 142 S HA 0.667 5.135 4.470 -0.004 0.000 0.268 142 S C -0.161 174.262 174.600 -0.295 0.000 1.156 142 S CA -0.087 57.963 58.200 -0.251 0.000 0.817 142 S CB 2.177 65.307 63.200 -0.117 0.000 1.122 142 S HN 0.538 nan 8.310 nan 0.000 0.466 143 E N -0.555 119.397 120.200 -0.413 0.000 2.251 143 E HA 0.308 4.656 4.350 -0.004 0.000 0.194 143 E C -0.896 175.227 176.600 -0.794 0.000 0.964 143 E CA 0.757 56.745 56.400 -0.687 0.000 0.868 143 E CB 0.078 29.167 29.700 -1.017 0.000 0.828 143 E HN 0.615 nan 8.360 nan 0.000 0.481 144 Y N 0.428 120.716 120.300 -0.020 0.000 2.377 144 Y HA 0.270 4.818 4.550 -0.004 0.000 0.339 144 Y C 0.704 176.611 175.900 0.011 0.000 1.011 144 Y CA -1.348 56.751 58.100 -0.002 0.000 1.093 144 Y CB 1.202 39.664 38.460 0.002 0.000 1.201 144 Y HN -0.177 nan 8.280 nan 0.000 0.455 145 D N 1.925 122.418 120.400 0.153 0.000 2.264 145 D HA -0.059 4.579 4.640 -0.004 0.000 0.208 145 D C 1.764 178.133 176.300 0.114 0.000 0.966 145 D CA 1.250 55.314 54.000 0.108 0.000 0.864 145 D CB -0.060 40.789 40.800 0.081 0.000 0.933 145 D HN 0.904 nan 8.370 nan 0.000 0.499 146 G N -0.203 108.671 108.800 0.124 0.000 3.284 146 G HA2 0.016 3.974 3.960 -0.004 0.000 0.236 146 G HA3 0.016 3.974 3.960 -0.004 0.000 0.236 146 G C 1.350 176.311 174.900 0.101 0.000 1.158 146 G CA -0.209 44.947 45.100 0.093 0.000 0.774 146 G HN 0.068 nan 8.290 nan 0.000 0.545 147 S N 0.132 115.913 115.700 0.136 0.000 2.481 147 S HA 0.110 4.578 4.470 -0.004 0.000 0.231 147 S C 0.922 175.594 174.600 0.120 0.000 0.996 147 S CA 0.743 59.024 58.200 0.134 0.000 0.942 147 S CB 0.142 63.443 63.200 0.168 0.000 0.768 147 S HN 0.175 nan 8.310 nan 0.000 0.520 148 K N 1.294 121.772 120.400 0.130 0.000 2.435 148 K HA 0.290 4.608 4.320 -0.004 0.000 0.251 148 K C -1.408 175.246 176.600 0.089 0.000 0.954 148 K CA -0.665 55.703 56.287 0.134 0.000 0.820 148 K CB 1.344 33.989 32.500 0.241 0.000 1.292 148 K HN -0.077 nan 8.250 nan 0.000 0.436 149 D N 2.926 123.362 120.400 0.059 0.000 2.359 149 D HA 0.154 4.792 4.640 -0.004 0.000 0.230 149 D C 0.882 177.173 176.300 -0.014 0.000 1.118 149 D CA -0.231 53.784 54.000 0.025 0.000 0.844 149 D CB 0.806 41.616 40.800 0.018 0.000 1.059 149 D HN 0.398 nan 8.370 nan 0.000 0.493 150 L N 3.308 124.519 121.223 -0.021 0.000 2.141 150 L HA -0.105 4.233 4.340 -0.004 0.000 0.209 150 L C 2.453 179.241 176.870 -0.136 0.000 1.094 150 L CA 1.103 55.885 54.840 -0.097 0.000 0.763 150 L CB -0.264 41.779 42.059 -0.027 0.000 0.908 150 L HN 0.452 nan 8.230 nan 0.000 0.437 151 A N 0.136 122.915 122.820 -0.069 0.000 1.872 151 A HA -0.077 4.241 4.320 -0.004 0.000 0.214 151 A C 2.537 180.085 177.584 -0.059 0.000 1.187 151 A CA 1.475 53.481 52.037 -0.052 0.000 0.614 151 A CB -0.664 18.323 19.000 -0.021 0.000 0.826 151 A HN 0.350 nan 8.150 nan 0.000 0.442 152 A N -0.155 122.636 122.820 -0.047 0.000 1.972 152 A HA 0.198 4.515 4.320 -0.004 0.000 0.219 152 A C 2.439 179.989 177.584 -0.056 0.000 1.169 152 A CA 1.902 53.920 52.037 -0.032 0.000 0.635 152 A CB -0.877 18.118 19.000 -0.009 0.000 0.810 152 A HN 0.998 nan 8.150 nan 0.000 0.446 153 A N -0.149 122.590 122.820 -0.134 0.000 1.902 153 A HA -0.037 4.280 4.320 -0.004 0.000 0.217 153 A C 2.140 179.577 177.584 -0.245 0.000 1.181 153 A CA 1.496 53.391 52.037 -0.237 0.000 0.623 153 A CB -0.534 18.147 19.000 -0.531 0.000 0.818 153 A HN 0.476 nan 8.150 nan 0.000 0.443 154 L N -0.656 120.434 121.223 -0.222 0.000 2.109 154 L HA -0.133 4.204 4.340 -0.004 0.000 0.207 154 L C 1.997 178.914 176.870 0.078 0.000 1.086 154 L CA 1.124 55.929 54.840 -0.058 0.000 0.760 154 L CB -0.646 41.382 42.059 -0.051 0.000 0.910 154 L HN 0.298 nan 8.230 nan 0.000 0.437 155 D N 0.054 120.470 120.400 0.027 0.000 2.117 155 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 155 D C 2.351 178.676 176.300 0.041 0.000 0.987 155 D CA 0.985 55.007 54.000 0.035 0.000 0.829 155 D CB -0.120 40.685 40.800 0.008 0.000 0.961 155 D HN 0.160 nan 8.370 nan 0.000 0.460 156 R N 0.011 120.529 120.500 0.031 0.000 2.092 156 R HA -0.002 4.335 4.340 -0.004 0.000 0.231 156 R C 2.183 178.527 176.300 0.074 0.000 1.119 156 R CA 0.363 56.485 56.100 0.037 0.000 0.970 156 R CB -0.683 29.648 30.300 0.050 0.000 0.864 156 R HN 0.243 nan 8.270 nan 0.000 0.440 157 M N 0.789 120.464 119.600 0.124 0.000 2.132 157 M HA -0.109 4.368 4.480 -0.004 0.000 0.263 157 M C 2.288 178.794 176.300 0.343 0.000 1.065 157 M CA 1.622 57.060 55.300 0.231 0.000 1.122 157 M CB -0.229 32.406 32.600 0.059 0.000 1.365 157 M HN -0.047 nan 8.290 nan 0.000 0.411 158 R N -0.335 120.380 120.500 0.359 0.000 2.081 158 R HA -0.201 4.137 4.340 -0.004 0.000 0.235 158 R C 2.209 178.545 176.300 0.061 0.000 1.131 158 R CA 2.071 58.304 56.100 0.221 0.000 0.960 158 R CB -0.424 29.910 30.300 0.056 0.000 0.856 158 R HN 0.598 nan 8.270 nan 0.000 0.436 159 E N -0.921 119.281 120.200 0.005 0.000 2.058 159 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 159 E C 1.815 178.301 176.600 -0.189 0.000 0.997 159 E CA 1.483 57.840 56.400 -0.073 0.000 0.801 159 E CB -0.315 29.339 29.700 -0.076 0.000 0.746 159 E HN 0.559 nan 8.360 nan 0.000 0.450 160 G N 0.290 108.855 108.800 -0.391 0.000 2.421 160 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 160 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 160 G C 1.649 176.247 174.900 -0.503 0.000 1.171 160 G CA 1.057 45.571 45.100 -0.976 0.000 0.775 160 G HN 0.243 nan 8.290 nan 0.000 0.543 161 V N 1.054 120.949 119.914 -0.033 0.000 2.427 161 V HA -0.110 4.008 4.120 -0.004 0.000 0.248 161 V C 2.444 178.612 176.094 0.123 0.000 1.051 161 V CA 2.000 64.427 62.300 0.213 0.000 1.048 161 V CB -0.350 31.704 31.823 0.385 0.000 0.666 161 V HN 0.220 nan 8.190 nan 0.000 0.456 162 D N -0.216 120.231 120.400 0.079 0.000 2.224 162 D HA -0.091 4.546 4.640 -0.004 0.000 0.205 162 D C 2.295 178.672 176.300 0.127 0.000 0.965 162 D CA 1.408 55.496 54.000 0.148 0.000 0.852 162 D CB -0.031 40.825 40.800 0.093 0.000 0.947 162 D HN 0.388 nan 8.370 nan 0.000 0.494 163 T N 0.163 114.721 114.554 0.006 0.000 2.770 163 T HA -0.060 4.287 4.350 -0.004 0.000 0.263 163 T C 1.991 176.682 174.700 -0.016 0.000 1.039 163 T CA 1.378 63.460 62.100 -0.029 0.000 1.142 163 T CB -0.244 68.559 68.868 -0.108 0.000 0.868 163 T HN 0.148 nan 8.240 nan 0.000 0.435 164 A N 1.579 124.393 122.820 -0.011 0.000 1.908 164 A HA 0.078 4.396 4.320 -0.004 0.000 0.218 164 A C 2.627 180.249 177.584 0.063 0.000 1.181 164 A CA 1.997 54.056 52.037 0.037 0.000 0.627 164 A CB -1.162 17.893 19.000 0.091 0.000 0.818 164 A HN 0.507 nan 8.150 nan 0.000 0.445 165 A N -0.519 122.332 122.820 0.051 0.000 1.877 165 A HA 0.110 4.428 4.320 -0.004 0.000 0.216 165 A C 2.465 179.940 177.584 -0.181 0.000 1.186 165 A CA 2.018 54.056 52.037 0.003 0.000 0.620 165 A CB -1.490 17.564 19.000 0.090 0.000 0.822 165 A HN 0.777 nan 8.150 nan 0.000 0.443 166 G N -1.732 106.877 108.800 -0.318 0.000 2.440 166 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.218 166 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.218 166 G C 1.580 176.374 174.900 -0.177 0.000 1.154 166 G CA 1.354 46.174 45.100 -0.466 0.000 0.767 166 G HN 0.603 nan 8.290 nan 0.000 0.552 167 Y N 1.105 121.293 120.300 -0.187 0.000 2.200 167 Y HA -0.017 4.531 4.550 -0.004 0.000 0.290 167 Y C 2.569 178.366 175.900 -0.170 0.000 1.137 167 Y CA 1.185 59.190 58.100 -0.158 0.000 1.163 167 Y CB -0.182 38.204 38.460 -0.123 0.000 0.988 167 Y HN 0.184 nan 8.280 nan 0.000 0.518 168 I N 0.337 120.838 120.570 -0.115 0.000 2.127 168 I HA -0.383 3.785 4.170 -0.004 0.000 0.241 168 I C 2.410 178.374 176.117 -0.255 0.000 1.075 168 I CA 1.875 63.084 61.300 -0.151 0.000 1.334 168 I CB -0.385 37.622 38.000 0.011 0.000 1.040 168 I HN 0.169 nan 8.210 nan 0.000 0.405 169 K N 0.351 120.627 120.400 -0.207 0.000 2.009 169 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 169 K C 1.841 178.293 176.600 -0.247 0.000 1.049 169 K CA 1.928 58.097 56.287 -0.197 0.000 0.929 169 K CB -0.326 32.059 32.500 -0.192 0.000 0.714 169 K HN 0.250 nan 8.250 nan 0.000 0.440 170 D N 0.730 120.964 120.400 -0.278 0.000 2.116 170 D HA -0.154 4.484 4.640 -0.004 0.000 0.193 170 D C 1.590 177.647 176.300 -0.404 0.000 0.998 170 D CA 1.265 55.095 54.000 -0.283 0.000 0.836 170 D CB 0.021 40.691 40.800 -0.216 0.000 0.951 170 D HN 0.062 nan 8.370 nan 0.000 0.449 171 K N -0.401 119.596 120.400 -0.672 0.000 2.487 171 K HA 0.138 4.456 4.320 -0.004 0.000 0.192 171 K C 1.118 177.305 176.600 -0.688 0.000 1.027 171 K CA 0.573 56.349 56.287 -0.852 0.000 1.054 171 K CB 0.246 31.684 32.500 -1.770 0.000 0.824 171 K HN 0.198 nan 8.250 nan 0.000 0.510 172 G N 2.135 110.659 108.800 -0.460 0.000 2.273 172 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.280 172 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.280 172 G C -0.355 174.460 174.900 -0.142 0.000 1.047 172 G CA 0.070 45.025 45.100 -0.242 0.000 0.869 172 G HN 0.145 nan 8.290 nan 0.000 0.502 173 Y N -0.511 119.712 120.300 -0.128 0.000 2.326 173 Y HA 0.364 4.912 4.550 -0.003 0.000 0.333 173 Y C 1.009 176.873 175.900 -0.061 0.000 1.240 173 Y CA -1.310 56.736 58.100 -0.091 0.000 1.365 173 Y CB 0.660 39.056 38.460 -0.106 0.000 1.289 173 Y HN 0.247 nan 8.280 nan 0.000 0.548 174 N N 2.665 121.448 118.700 0.138 0.000 3.229 174 N HA 0.316 5.054 4.740 -0.004 0.000 0.275 174 N C -1.824 173.722 175.510 0.060 0.000 1.225 174 N CA 0.091 53.178 53.050 0.061 0.000 1.119 174 N CB -0.630 37.880 38.487 0.037 0.000 1.392 174 N HN 0.581 nan 8.380 nan 0.000 0.520 175 L N 1.176 122.446 121.223 0.079 0.000 2.422 175 L HA 0.567 4.904 4.340 -0.004 0.000 0.264 175 L C -0.117 176.821 176.870 0.113 0.000 0.984 175 L CA -0.876 54.021 54.840 0.095 0.000 0.819 175 L CB 2.457 44.584 42.059 0.113 0.000 1.330 175 L HN 0.172 nan 8.230 nan 0.000 0.410 176 R N 2.361 122.952 120.500 0.152 0.000 2.670 176 R HA 0.675 5.012 4.340 -0.004 0.000 0.289 176 R C -1.098 175.399 176.300 0.328 0.000 0.965 176 R CA -0.810 55.438 56.100 0.248 0.000 0.899 176 R CB 2.534 32.962 30.300 0.213 0.000 1.173 176 R HN 0.460 nan 8.270 nan 0.000 0.456 177 I N 1.713 122.493 120.570 0.350 0.000 2.396 177 I HA 0.401 4.568 4.170 -0.004 0.000 0.292 177 I C -0.003 176.260 176.117 0.243 0.000 0.999 177 I CA -0.370 61.122 61.300 0.321 0.000 1.310 177 I CB 1.773 39.957 38.000 0.306 0.000 1.404 177 I HN 0.575 nan 8.210 nan 0.000 0.496 178 A N 7.681 130.603 122.820 0.170 0.000 2.340 178 A HA 0.670 4.988 4.320 -0.004 0.000 0.297 178 A C -0.653 176.968 177.584 0.063 0.000 1.195 178 A CA -0.548 51.536 52.037 0.078 0.000 0.769 178 A CB 0.643 19.707 19.000 0.107 0.000 1.163 178 A HN 0.658 nan 8.150 nan 0.000 0.472 179 L N 1.662 122.928 121.223 0.072 0.000 2.349 179 L HA 0.372 4.709 4.340 -0.004 0.000 0.275 179 L C 0.626 177.564 176.870 0.114 0.000 1.115 179 L CA -0.107 54.792 54.840 0.099 0.000 0.820 179 L CB 1.058 43.191 42.059 0.123 0.000 1.135 179 L HN 0.811 nan 8.230 nan 0.000 0.445 180 E N 5.199 125.494 120.200 0.158 0.000 2.102 180 E HA 0.337 4.684 4.350 -0.004 0.000 0.263 180 E C -2.421 174.371 176.600 0.320 0.000 0.894 180 E CA -1.978 54.561 56.400 0.232 0.000 0.746 180 E CB 1.360 31.208 29.700 0.247 0.000 1.129 180 E HN 0.276 nan 8.360 nan 0.000 0.416 181 P HA 0.203 nan 4.420 nan 0.000 0.274 181 P C -1.273 176.195 177.300 0.279 0.000 1.231 181 P CA -0.359 62.872 63.100 0.218 0.000 0.790 181 P CB 0.838 32.643 31.700 0.175 0.000 0.951 182 K N 2.493 122.969 120.400 0.127 0.000 2.575 182 K HA 0.277 4.595 4.320 -0.004 0.000 0.255 182 K C -2.407 174.155 176.600 -0.063 0.000 0.953 182 K CA -1.590 54.663 56.287 -0.058 0.000 0.840 182 K CB 2.167 34.586 32.500 -0.134 0.000 1.303 182 K HN 0.078 nan 8.250 nan 0.000 0.438 183 P HA -0.078 nan 4.420 nan 0.000 0.224 183 P C -0.627 176.609 177.300 -0.107 0.000 1.157 183 P CA 0.825 63.876 63.100 -0.081 0.000 0.799 183 P CB 0.063 31.735 31.700 -0.045 0.000 0.809 184 N N -1.483 117.155 118.700 -0.103 0.000 3.261 184 N HA 0.059 4.796 4.740 -0.004 0.000 0.248 184 N C -1.396 174.069 175.510 -0.075 0.000 1.498 184 N CA -0.534 52.453 53.050 -0.105 0.000 0.884 184 N CB 1.082 39.519 38.487 -0.084 0.000 1.428 184 N HN -0.117 nan 8.380 nan 0.000 0.517 185 E N 0.089 120.251 120.200 -0.064 0.000 7.199 185 E HA -0.098 4.250 4.350 -0.004 0.000 0.263 185 E C -2.039 174.580 176.600 0.032 0.000 1.009 185 E CA -0.046 56.343 56.400 -0.017 0.000 1.473 185 E CB 0.141 29.851 29.700 0.016 0.000 0.927 185 E HN 0.576 nan 8.360 nan 0.000 0.276 186 P HA -0.030 nan 4.420 nan 0.000 0.231 186 P C 0.198 177.440 177.300 -0.097 0.000 1.168 186 P CA 0.584 63.659 63.100 -0.041 0.000 0.779 186 P CB 0.240 31.930 31.700 -0.018 0.000 0.844 187 R N -0.104 120.302 120.500 -0.157 0.000 2.560 187 R HA 0.324 4.661 4.340 -0.004 0.000 0.270 187 R C 1.931 178.122 176.300 -0.181 0.000 1.074 187 R CA 0.188 56.169 56.100 -0.198 0.000 1.140 187 R CB -0.935 29.196 30.300 -0.282 0.000 1.073 187 R HN 0.005 nan 8.270 nan 0.000 0.527 188 G N 0.465 109.142 108.800 -0.205 0.000 2.418 188 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.217 188 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.217 188 G C -0.083 174.715 174.900 -0.170 0.000 1.158 188 G CA 0.716 45.708 45.100 -0.180 0.000 0.771 188 G HN 0.466 nan 8.290 nan 0.000 0.545 189 D N -0.234 120.036 120.400 -0.215 0.000 2.696 189 D HA 0.434 5.072 4.640 -0.004 0.000 0.251 189 D C -0.577 175.523 176.300 -0.333 0.000 1.188 189 D CA -0.300 53.569 54.000 -0.217 0.000 0.876 189 D CB 2.194 42.891 40.800 -0.173 0.000 1.334 189 D HN 0.049 nan 8.370 nan 0.000 0.540 190 I N 1.862 122.253 120.570 -0.299 0.000 2.437 190 I HA 0.293 4.460 4.170 -0.004 0.000 0.298 190 I C 0.143 176.093 176.117 -0.278 0.000 0.984 190 I CA -0.800 60.275 61.300 -0.376 0.000 1.214 190 I CB 0.903 38.730 38.000 -0.288 0.000 1.365 190 I HN 0.092 nan 8.210 nan 0.000 0.469 191 F N 5.129 124.974 119.950 -0.175 0.000 2.471 191 F HA 0.246 4.770 4.527 -0.004 0.000 0.353 191 F C 0.864 176.548 175.800 -0.193 0.000 1.113 191 F CA -0.704 57.192 58.000 -0.173 0.000 1.262 191 F CB 0.047 38.948 39.000 -0.164 0.000 1.146 191 F HN 0.274 nan 8.300 nan 0.000 0.578 192 L N 2.379 123.614 121.223 0.020 0.000 3.632 192 L HA -0.196 4.141 4.340 -0.004 0.000 0.510 192 L C -1.735 175.114 176.870 -0.036 0.000 1.299 192 L CA -0.352 54.486 54.840 -0.003 0.000 0.829 192 L CB -1.325 40.693 42.059 -0.068 0.000 1.559 192 L HN 0.481 nan 8.230 nan 0.000 0.857 193 P HA -0.067 nan 4.420 nan 0.000 0.229 193 P C 0.805 178.090 177.300 -0.025 0.000 1.160 193 P CA 1.710 64.727 63.100 -0.138 0.000 0.777 193 P CB 0.288 31.841 31.700 -0.244 0.000 0.814 194 T N -4.990 109.611 114.554 0.078 0.000 2.864 194 T HA 0.365 4.713 4.350 -0.004 0.000 0.289 194 T C 1.116 175.957 174.700 0.235 0.000 1.082 194 T CA -0.668 61.557 62.100 0.208 0.000 1.009 194 T CB 1.284 70.312 68.868 0.267 0.000 1.234 194 T HN -0.285 nan 8.240 nan 0.000 0.526 195 V N 1.418 121.449 119.914 0.196 0.000 2.255 195 V HA -0.028 4.090 4.120 -0.004 0.000 0.247 195 V C 2.949 179.126 176.094 0.139 0.000 1.051 195 V CA 2.741 65.132 62.300 0.152 0.000 1.018 195 V CB -1.548 30.345 31.823 0.116 0.000 0.641 195 V HN 1.100 nan 8.190 nan 0.000 0.445 196 G N -0.805 108.066 108.800 0.118 0.000 2.553 196 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.218 196 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.218 196 G C 1.263 176.170 174.900 0.011 0.000 1.195 196 G CA 1.610 46.726 45.100 0.026 0.000 0.779 196 G HN 0.650 nan 8.290 nan 0.000 0.577 197 H N 0.203 119.324 119.070 0.084 0.000 2.319 197 H HA -0.004 4.550 4.556 -0.004 0.000 0.299 197 H C 2.842 178.243 175.328 0.122 0.000 1.092 197 H CA 1.453 57.556 56.048 0.091 0.000 1.302 197 H CB -0.624 29.180 29.762 0.070 0.000 1.373 197 H HN 0.387 nan 8.280 nan 0.000 0.497 198 G N 0.342 109.283 108.800 0.236 0.000 2.421 198 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.216 198 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.216 198 G C 1.701 176.723 174.900 0.204 0.000 1.171 198 G CA 0.849 46.071 45.100 0.203 0.000 0.775 198 G HN 0.274 nan 8.290 nan 0.000 0.543 199 L N 0.619 121.925 121.223 0.138 0.000 2.017 199 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 199 L C 3.452 180.378 176.870 0.094 0.000 1.073 199 L CA 1.142 56.038 54.840 0.094 0.000 0.745 199 L CB -0.415 41.691 42.059 0.079 0.000 0.894 199 L HN 0.318 nan 8.230 nan 0.000 0.432 200 A N -0.208 122.673 122.820 0.101 0.000 1.877 200 A HA -0.294 4.024 4.320 -0.004 0.000 0.216 200 A C 2.176 179.829 177.584 0.115 0.000 1.186 200 A CA 1.757 53.843 52.037 0.082 0.000 0.620 200 A CB -0.969 18.062 19.000 0.051 0.000 0.822 200 A HN 0.411 nan 8.150 nan 0.000 0.443 201 F N 0.794 120.764 119.950 0.034 0.000 2.091 201 F HA -0.205 4.320 4.527 -0.003 0.000 0.299 201 F C 1.933 177.748 175.800 0.026 0.000 1.103 201 F CA 1.848 59.869 58.000 0.036 0.000 1.228 201 F CB -0.328 38.708 39.000 0.060 0.000 0.984 201 F HN 0.194 nan 8.300 nan 0.000 0.477 202 I N 0.296 120.868 120.570 0.003 0.000 2.335 202 I HA -0.258 3.909 4.170 -0.004 0.000 0.251 202 I C 1.918 177.943 176.117 -0.153 0.000 1.129 202 I CA 1.166 62.401 61.300 -0.109 0.000 1.402 202 I CB -0.539 37.456 38.000 -0.008 0.000 1.069 202 I HN 0.102 nan 8.210 nan 0.000 0.424 203 E N 0.512 120.651 120.200 -0.102 0.000 2.472 203 E HA -0.143 4.205 4.350 -0.004 0.000 0.200 203 E C 1.639 178.161 176.600 -0.129 0.000 1.046 203 E CA 0.678 57.024 56.400 -0.089 0.000 0.871 203 E CB -0.083 29.591 29.700 -0.043 0.000 0.806 203 E HN 0.547 nan 8.360 nan 0.000 0.533 204 Q N -0.420 119.254 119.800 -0.209 0.000 2.247 204 Q HA 0.219 4.556 4.340 -0.004 0.000 0.211 204 Q C 0.800 176.645 176.000 -0.258 0.000 0.861 204 Q CA -0.059 55.619 55.803 -0.208 0.000 0.949 204 Q CB 0.772 29.389 28.738 -0.201 0.000 1.115 204 Q HN 0.265 nan 8.270 nan 0.000 0.507 205 L N 0.526 121.568 121.223 -0.302 0.000 2.456 205 L HA 0.155 4.493 4.340 -0.004 0.000 0.257 205 L C 1.813 178.559 176.870 -0.207 0.000 1.162 205 L CA -0.156 54.527 54.840 -0.263 0.000 0.808 205 L CB 0.634 42.558 42.059 -0.225 0.000 1.136 205 L HN 0.064 nan 8.230 nan 0.000 0.466 206 E N -0.091 119.958 120.200 -0.252 0.000 2.042 206 E HA -0.105 4.243 4.350 -0.004 0.000 0.189 206 E C 0.707 177.033 176.600 -0.457 0.000 0.974 206 E CA 0.662 56.825 56.400 -0.395 0.000 0.806 206 E CB 0.298 29.643 29.700 -0.592 0.000 0.769 206 E HN 0.556 nan 8.360 nan 0.000 0.451 207 H N -0.499 118.551 119.070 -0.034 0.000 2.640 207 H HA 0.182 4.735 4.556 -0.004 0.000 0.312 207 H C 1.300 176.633 175.328 0.008 0.000 1.110 207 H CA 0.434 56.478 56.048 -0.007 0.000 1.098 207 H CB 0.284 30.051 29.762 0.008 0.000 1.485 207 H HN 0.282 nan 8.280 nan 0.000 0.526 208 G N 1.537 110.357 108.800 0.034 0.000 2.503 208 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.221 208 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.221 208 G C 1.570 176.516 174.900 0.077 0.000 1.131 208 G CA 1.056 46.169 45.100 0.021 0.000 0.756 208 G HN 0.533 nan 8.290 nan 0.000 0.572 209 D N 1.406 121.865 120.400 0.098 0.000 2.158 209 D HA -0.197 4.441 4.640 -0.004 0.000 0.197 209 D C 2.289 178.710 176.300 0.202 0.000 0.995 209 D CA 1.417 55.493 54.000 0.126 0.000 0.846 209 D CB -0.479 40.374 40.800 0.089 0.000 0.941 209 D HN 0.621 nan 8.370 nan 0.000 0.456 210 I N -1.596 119.099 120.570 0.208 0.000 3.904 210 I HA 0.258 4.426 4.170 -0.004 0.000 0.333 210 I C -0.500 175.849 176.117 0.387 0.000 1.361 210 I CA -0.603 60.865 61.300 0.280 0.000 1.116 210 I CB 0.587 38.689 38.000 0.169 0.000 1.028 210 I HN -0.294 nan 8.210 nan 0.000 0.398 211 V N 1.748 121.818 119.914 0.261 0.000 2.459 211 V HA 0.903 5.020 4.120 -0.004 0.000 0.295 211 V C 0.570 176.496 176.094 -0.280 0.000 1.029 211 V CA -0.144 62.212 62.300 0.093 0.000 0.874 211 V CB 0.969 32.847 31.823 0.092 0.000 0.985 211 V HN 0.455 nan 8.190 nan 0.000 0.438 212 G N 3.301 111.719 108.800 -0.637 0.000 2.846 212 G HA2 0.720 4.677 3.960 -0.004 0.000 0.299 212 G HA3 0.720 4.677 3.960 -0.004 0.000 0.299 212 G C -1.607 173.017 174.900 -0.460 0.000 1.242 212 G CA -0.659 43.785 45.100 -1.094 0.000 0.800 212 G HN 0.501 nan 8.290 nan 0.000 0.538 213 L N -0.304 120.724 121.223 -0.324 0.000 2.301 213 L HA 0.564 4.901 4.340 -0.004 0.000 0.264 213 L C -0.923 175.975 176.870 0.047 0.000 1.016 213 L CA -0.865 53.939 54.840 -0.060 0.000 0.821 213 L CB 2.326 44.377 42.059 -0.013 0.000 1.346 213 L HN 0.625 nan 8.230 nan 0.000 0.429 214 N N 1.216 119.973 118.700 0.094 0.000 2.733 214 N HA 0.314 5.051 4.740 -0.004 0.000 0.271 214 N C -2.731 172.867 175.510 0.146 0.000 1.720 214 N CA -1.309 51.827 53.050 0.143 0.000 0.803 214 N CB 0.953 39.513 38.487 0.122 0.000 1.208 214 N HN 0.108 nan 8.380 nan 0.000 0.498 215 P HA 0.067 nan 4.420 nan 0.000 0.267 215 P C -0.842 176.597 177.300 0.231 0.000 1.200 215 P CA 0.255 63.490 63.100 0.225 0.000 0.772 215 P CB 0.649 32.486 31.700 0.229 0.000 0.855 216 E N 0.787 121.069 120.200 0.137 0.000 2.224 216 E HA 0.206 4.553 4.350 -0.004 0.000 0.265 216 E C 0.431 176.787 176.600 -0.407 0.000 0.878 216 E CA -0.463 55.824 56.400 -0.188 0.000 0.759 216 E CB 0.826 30.171 29.700 -0.590 0.000 1.164 216 E HN 0.276 nan 8.360 nan 0.000 0.414 217 T N 2.882 116.881 114.554 -0.926 0.000 2.594 217 T HA -0.278 4.069 4.350 -0.004 0.000 0.266 217 T C 1.594 175.969 174.700 -0.542 0.000 1.070 217 T CA 1.902 63.210 62.100 -1.320 0.000 1.166 217 T CB -0.579 67.810 68.868 -0.799 0.000 0.862 217 T HN 0.749 nan 8.240 nan 0.000 0.436 218 G N 0.568 109.165 108.800 -0.338 0.000 2.440 218 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.218 218 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.218 218 G C 1.237 176.142 174.900 0.008 0.000 1.154 218 G CA 1.124 46.129 45.100 -0.158 0.000 0.767 218 G HN 0.693 nan 8.290 nan 0.000 0.552 219 H N 0.170 119.183 119.070 -0.095 0.000 2.299 219 H HA -0.011 4.543 4.556 -0.004 0.000 0.302 219 H C 2.640 177.981 175.328 0.022 0.000 1.078 219 H CA 0.863 56.895 56.048 -0.027 0.000 1.323 219 H CB 0.221 29.986 29.762 0.004 0.000 1.381 219 H HN 0.243 nan 8.280 nan 0.000 0.498 220 E N 1.280 121.603 120.200 0.204 0.000 2.153 220 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 220 E C 2.053 178.725 176.600 0.120 0.000 0.988 220 E CA 0.846 57.362 56.400 0.194 0.000 0.811 220 E CB -0.250 29.639 29.700 0.315 0.000 0.746 220 E HN 0.648 nan 8.360 nan 0.000 0.466 221 Q N -0.098 119.743 119.800 0.069 0.000 2.291 221 Q HA -0.014 4.323 4.340 -0.004 0.000 0.206 221 Q C 2.052 178.057 176.000 0.009 0.000 0.976 221 Q CA 0.838 56.656 55.803 0.025 0.000 0.875 221 Q CB -0.221 28.508 28.738 -0.016 0.000 0.927 221 Q HN 0.301 nan 8.270 nan 0.000 0.450 222 M N -0.523 119.086 119.600 0.015 0.000 2.394 222 M HA -0.058 4.419 4.480 -0.004 0.000 0.264 222 M C 1.650 177.954 176.300 0.006 0.000 1.073 222 M CA 0.954 56.254 55.300 -0.000 0.000 1.111 222 M CB 0.207 32.806 32.600 -0.002 0.000 1.401 222 M HN 0.151 nan 8.290 nan 0.000 0.448 223 A N -0.636 122.199 122.820 0.024 0.000 2.387 223 A HA 0.495 4.812 4.320 -0.004 0.000 0.234 223 A C 1.519 179.117 177.584 0.023 0.000 1.253 223 A CA 0.455 52.507 52.037 0.025 0.000 0.894 223 A CB -0.413 18.612 19.000 0.042 0.000 0.963 223 A HN 0.563 nan 8.150 nan 0.000 0.508 224 G N -0.484 108.327 108.800 0.017 0.000 2.153 224 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.252 224 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.252 224 G C 0.158 175.062 174.900 0.007 0.000 0.994 224 G CA 0.613 45.717 45.100 0.006 0.000 0.698 224 G HN 0.467 nan 8.290 nan 0.000 0.521 225 L N -0.265 120.976 121.223 0.030 0.000 2.439 225 L HA 0.375 4.713 4.340 -0.004 0.000 0.259 225 L C 0.856 177.741 176.870 0.025 0.000 1.129 225 L CA -1.004 53.852 54.840 0.026 0.000 0.803 225 L CB 0.548 42.648 42.059 0.068 0.000 1.161 225 L HN 0.112 nan 8.230 nan 0.000 0.462 226 N N 0.705 119.380 118.700 -0.041 0.000 2.401 226 N HA -0.011 4.726 4.740 -0.004 0.000 0.255 226 N C 0.503 176.067 175.510 0.089 0.000 1.110 226 N CA 0.032 53.037 53.050 -0.075 0.000 0.949 226 N CB 0.678 38.890 38.487 -0.458 0.000 1.110 226 N HN 0.517 nan 8.380 nan 0.000 0.490 227 F N 3.826 123.786 119.950 0.018 0.000 2.102 227 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 227 F C 2.016 177.870 175.800 0.090 0.000 1.105 227 F CA 1.561 59.597 58.000 0.059 0.000 1.239 227 F CB -0.365 38.673 39.000 0.064 0.000 0.991 227 F HN 0.429 nan 8.300 nan 0.000 0.474 228 T N -0.663 113.923 114.554 0.054 0.000 2.759 228 T HA -0.229 4.118 4.350 -0.004 0.000 0.269 228 T C 1.816 176.541 174.700 0.042 0.000 1.042 228 T CA 1.845 63.945 62.100 -0.001 0.000 1.140 228 T CB -0.731 68.221 68.868 0.140 0.000 0.864 228 T HN 0.504 nan 8.240 nan 0.000 0.455 229 H N 0.229 119.256 119.070 -0.072 0.000 2.353 229 H HA -0.051 4.503 4.556 -0.004 0.000 0.300 229 H C 2.723 178.007 175.328 -0.073 0.000 1.090 229 H CA 0.993 57.002 56.048 -0.065 0.000 1.327 229 H CB -0.351 29.375 29.762 -0.061 0.000 1.383 229 H HN 0.447 nan 8.280 nan 0.000 0.508 230 G N 1.617 110.442 108.800 0.042 0.000 2.404 230 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.215 230 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.215 230 G C 1.827 176.662 174.900 -0.109 0.000 1.174 230 G CA 1.038 46.125 45.100 -0.023 0.000 0.780 230 G HN 0.513 nan 8.290 nan 0.000 0.537 231 I N -0.725 119.659 120.570 -0.310 0.000 2.361 231 I HA 0.060 4.228 4.170 -0.004 0.000 0.251 231 I C 2.835 178.926 176.117 -0.043 0.000 1.133 231 I CA 1.349 62.489 61.300 -0.268 0.000 1.413 231 I CB -0.506 37.188 38.000 -0.510 0.000 1.073 231 I HN 0.152 nan 8.210 nan 0.000 0.424 232 A N 1.116 123.951 122.820 0.025 0.000 1.873 232 A HA -0.328 3.989 4.320 -0.004 0.000 0.218 232 A C 2.493 180.203 177.584 0.211 0.000 1.193 232 A CA 2.415 54.586 52.037 0.224 0.000 0.629 232 A CB -1.021 18.077 19.000 0.163 0.000 0.826 232 A HN 0.691 nan 8.150 nan 0.000 0.447 233 Q N -0.904 118.953 119.800 0.095 0.000 2.124 233 Q HA -0.092 4.246 4.340 -0.004 0.000 0.202 233 Q C 2.200 178.335 176.000 0.225 0.000 0.977 233 Q CA 1.378 57.267 55.803 0.143 0.000 0.850 233 Q CB -0.308 28.459 28.738 0.049 0.000 0.901 233 Q HN 0.647 nan 8.270 nan 0.000 0.429 234 A N 0.983 123.887 122.820 0.140 0.000 1.855 234 A HA -0.169 4.149 4.320 -0.004 0.000 0.215 234 A C 2.034 179.722 177.584 0.173 0.000 1.191 234 A CA 0.997 53.105 52.037 0.119 0.000 0.613 234 A CB -0.911 18.120 19.000 0.052 0.000 0.829 234 A HN 0.494 nan 8.150 nan 0.000 0.442 235 L N -1.787 119.559 121.223 0.204 0.000 2.012 235 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 235 L C 2.498 179.547 176.870 0.300 0.000 1.073 235 L CA 2.484 57.488 54.840 0.274 0.000 0.748 235 L CB -0.551 41.698 42.059 0.316 0.000 0.891 235 L HN 0.807 nan 8.230 nan 0.000 0.431 236 W N 0.679 122.041 121.300 0.104 0.000 2.325 236 W HA -0.274 4.384 4.660 -0.003 0.000 0.299 236 W C 2.263 178.794 176.519 0.020 0.000 1.215 236 W CA 2.168 59.516 57.345 0.005 0.000 1.244 236 W CB -0.175 29.228 29.460 -0.095 0.000 1.140 236 W HN 0.193 nan 8.180 nan 0.000 0.523 237 A N -0.282 122.596 122.820 0.097 0.000 2.167 237 A HA -0.036 4.282 4.320 -0.004 0.000 0.214 237 A C 1.077 178.640 177.584 -0.035 0.000 1.151 237 A CA 1.247 53.239 52.037 -0.075 0.000 0.735 237 A CB -0.599 18.440 19.000 0.065 0.000 0.802 237 A HN 0.458 nan 8.150 nan 0.000 0.467 238 E N -1.924 118.311 120.200 0.057 0.000 2.596 238 E HA -0.156 4.192 4.350 -0.004 0.000 0.272 238 E C -0.246 176.497 176.600 0.239 0.000 1.039 238 E CA 0.549 57.025 56.400 0.126 0.000 0.804 238 E CB -0.665 29.066 29.700 0.052 0.000 1.373 238 E HN 0.403 nan 8.360 nan 0.000 0.404 239 K N -0.035 120.485 120.400 0.199 0.000 2.447 239 K HA 0.157 4.475 4.320 -0.004 0.000 0.205 239 K C 0.035 176.703 176.600 0.113 0.000 1.059 239 K CA -0.333 56.012 56.287 0.095 0.000 1.065 239 K CB 0.453 32.924 32.500 -0.048 0.000 0.885 239 K HN 0.133 nan 8.250 nan 0.000 0.545 240 L N 2.321 123.712 121.223 0.280 0.000 2.395 240 L HA 0.195 4.532 4.340 -0.004 0.000 0.268 240 L C 0.290 177.485 176.870 0.541 0.000 1.223 240 L CA 0.148 55.151 54.840 0.271 0.000 1.093 240 L CB -0.439 41.725 42.059 0.175 0.000 1.349 240 L HN -0.090 nan 8.230 nan 0.000 0.427 241 F N 2.042 122.119 119.950 0.213 0.000 2.473 241 F HA 0.189 4.713 4.527 -0.004 0.000 0.294 241 F C 1.282 177.308 175.800 0.376 0.000 1.103 241 F CA 0.125 58.278 58.000 0.256 0.000 1.442 241 F CB -0.570 38.537 39.000 0.178 0.000 1.097 241 F HN 0.519 nan 8.300 nan 0.000 0.547 242 H N -1.645 117.626 119.070 0.334 0.000 2.948 242 H HA 0.524 5.078 4.556 -0.004 0.000 0.315 242 H C -1.469 173.862 175.328 0.005 0.000 1.360 242 H CA -0.832 55.347 56.048 0.218 0.000 1.125 242 H CB 2.165 32.014 29.762 0.144 0.000 1.844 242 H HN -0.040 nan 8.280 nan 0.000 0.529 243 I N 1.783 122.259 120.570 -0.157 0.000 2.752 243 I HA 0.189 4.356 4.170 -0.004 0.000 0.295 243 I C -1.548 174.524 176.117 -0.075 0.000 1.219 243 I CA -0.584 60.635 61.300 -0.136 0.000 1.030 243 I CB 2.120 39.909 38.000 -0.352 0.000 1.259 243 I HN 0.430 nan 8.210 nan 0.000 0.423 244 D N 7.657 128.067 120.400 0.016 0.000 2.381 244 D HA 0.510 5.148 4.640 -0.004 0.000 0.235 244 D C -0.897 175.310 176.300 -0.155 0.000 1.068 244 D CA 0.069 54.060 54.000 -0.014 0.000 0.832 244 D CB 1.919 42.732 40.800 0.022 0.000 1.101 244 D HN 0.300 nan 8.370 nan 0.000 0.515 245 L N 3.366 124.432 121.223 -0.262 0.000 2.309 245 L HA 0.553 4.891 4.340 -0.004 0.000 0.282 245 L C 0.420 177.272 176.870 -0.029 0.000 1.036 245 L CA -0.664 54.003 54.840 -0.288 0.000 0.806 245 L CB 0.859 42.510 42.059 -0.680 0.000 1.220 245 L HN 0.410 nan 8.230 nan 0.000 0.429 246 N N 1.399 120.153 118.700 0.090 0.000 3.427 246 N HA 0.530 5.268 4.740 -0.004 0.000 0.313 246 N C -1.086 174.478 175.510 0.090 0.000 1.491 246 N CA -0.517 52.597 53.050 0.107 0.000 0.870 246 N CB 1.076 39.566 38.487 0.004 0.000 1.763 246 N HN 0.521 nan 8.380 nan 0.000 0.502 247 G N -1.348 107.450 108.800 -0.002 0.000 2.571 247 G HA2 0.571 4.529 3.960 -0.004 0.000 0.304 247 G HA3 0.571 4.529 3.960 -0.004 0.000 0.304 247 G C -1.749 173.108 174.900 -0.072 0.000 1.314 247 G CA -0.317 44.759 45.100 -0.040 0.000 0.975 247 G HN 0.673 nan 8.290 nan 0.000 0.485 248 Q N 0.148 119.897 119.800 -0.084 0.000 2.284 248 Q HA 0.457 4.794 4.340 -0.004 0.000 0.269 248 Q C -0.808 175.137 176.000 -0.091 0.000 1.026 248 Q CA -0.572 55.166 55.803 -0.109 0.000 0.831 248 Q CB 1.516 30.183 28.738 -0.117 0.000 1.322 248 Q HN 0.520 nan 8.270 nan 0.000 0.419 249 R N 2.768 123.207 120.500 -0.103 0.000 2.666 249 R HA 0.682 5.020 4.340 -0.004 0.000 0.275 249 R C -0.256 175.998 176.300 -0.077 0.000 1.266 249 R CA 0.049 56.105 56.100 -0.073 0.000 1.401 249 R CB 0.603 30.870 30.300 -0.054 0.000 1.145 249 R HN 0.926 nan 8.270 nan 0.000 0.581 250 G N 1.589 110.349 108.800 -0.068 0.000 2.612 250 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.686 250 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.686 250 G C -0.470 174.390 174.900 -0.068 0.000 1.274 250 G CA -1.146 43.920 45.100 -0.056 0.000 0.849 250 G HN 0.385 nan 8.290 nan 0.000 0.595 251 I N 2.094 122.638 120.570 -0.043 0.000 2.347 251 I HA 0.423 4.591 4.170 -0.004 0.000 0.294 251 I C 0.832 176.930 176.117 -0.032 0.000 1.090 251 I CA 0.400 61.680 61.300 -0.034 0.000 1.314 251 I CB 0.110 38.101 38.000 -0.015 0.000 1.423 251 I HN 0.834 nan 8.210 nan 0.000 0.503 252 K N 5.205 125.571 120.400 -0.057 0.000 2.719 252 K HA 0.276 4.594 4.320 -0.004 0.000 0.281 252 K C -0.861 175.703 176.600 -0.061 0.000 0.991 252 K CA -1.049 55.224 56.287 -0.023 0.000 0.760 252 K CB 0.490 32.971 32.500 -0.032 0.000 1.438 252 K HN 0.205 nan 8.250 nan 0.000 0.350 253 Y N 0.659 120.964 120.300 0.007 0.000 2.607 253 Y HA 0.164 4.712 4.550 -0.004 0.000 0.348 253 Y C 0.091 175.985 175.900 -0.009 0.000 1.261 253 Y CA -0.333 57.769 58.100 0.003 0.000 1.480 253 Y CB 0.031 38.505 38.460 0.024 0.000 1.358 253 Y HN 0.653 nan 8.280 nan 0.000 0.630 254 D N 2.069 122.458 120.400 -0.019 0.000 2.349 254 D HA 0.006 4.644 4.640 -0.004 0.000 0.266 254 D C 0.387 176.599 176.300 -0.148 0.000 1.293 254 D CA 0.290 54.239 54.000 -0.085 0.000 0.926 254 D CB 0.790 41.587 40.800 -0.004 0.000 1.090 254 D HN 0.713 nan 8.370 nan 0.000 0.502 255 Q N 2.204 121.815 119.800 -0.315 0.000 2.137 255 Q HA -0.050 4.288 4.340 -0.004 0.000 0.198 255 Q C -0.019 175.898 176.000 -0.139 0.000 0.960 255 Q CA 0.537 56.193 55.803 -0.245 0.000 0.847 255 Q CB 0.190 28.762 28.738 -0.277 0.000 0.915 255 Q HN 0.568 nan 8.270 nan 0.000 0.448 256 D N 0.617 120.936 120.400 -0.135 0.000 2.689 256 D HA -0.161 4.477 4.640 -0.004 0.000 0.237 256 D C -0.661 175.616 176.300 -0.037 0.000 1.148 256 D CA 0.693 54.625 54.000 -0.113 0.000 0.656 256 D CB -1.325 39.360 40.800 -0.193 0.000 1.050 256 D HN 0.229 nan 8.370 nan 0.000 0.426 257 L N -1.131 120.083 121.223 -0.014 0.000 2.482 257 L HA 0.353 4.691 4.340 -0.004 0.000 0.242 257 L C 1.439 178.323 176.870 0.023 0.000 1.210 257 L CA -0.964 53.892 54.840 0.028 0.000 0.819 257 L CB 0.245 42.316 42.059 0.020 0.000 1.203 257 L HN -0.189 nan 8.230 nan 0.000 0.495 258 V N 0.213 120.029 119.914 -0.163 0.000 2.963 258 V HA -0.079 4.038 4.120 -0.004 0.000 0.306 258 V C 0.134 176.066 176.094 -0.270 0.000 1.077 258 V CA -0.156 61.884 62.300 -0.433 0.000 1.124 258 V CB 0.742 31.991 31.823 -0.958 0.000 0.987 258 V HN 0.364 nan 8.190 nan 0.000 0.487 259 F N 3.179 122.903 119.950 -0.376 0.000 2.602 259 F HA 0.474 4.999 4.527 -0.004 0.000 0.385 259 F C 1.161 176.891 175.800 -0.116 0.000 1.063 259 F CA 0.818 58.717 58.000 -0.169 0.000 1.233 259 F CB 0.070 39.039 39.000 -0.052 0.000 1.067 259 F HN 0.740 nan 8.300 nan 0.000 0.564 260 G N 4.508 112.950 108.800 -0.595 0.000 2.232 260 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.226 260 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.226 260 G C 0.885 175.749 174.900 -0.059 0.000 0.996 260 G CA 0.212 45.071 45.100 -0.403 0.000 0.626 260 G HN 0.797 nan 8.290 nan 0.000 0.509 261 H N 0.661 119.618 119.070 -0.188 0.000 2.529 261 H HA 0.386 4.940 4.556 -0.004 0.000 0.277 261 H C 1.879 177.145 175.328 -0.103 0.000 1.004 261 H CA 0.091 56.068 56.048 -0.119 0.000 1.167 261 H CB 0.770 30.483 29.762 -0.081 0.000 1.445 261 H HN 0.494 nan 8.280 nan 0.000 0.554 262 G N 0.176 108.969 108.800 -0.012 0.000 3.392 262 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.188 262 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.188 262 G C -0.426 174.437 174.900 -0.062 0.000 1.485 262 G CA -0.318 44.755 45.100 -0.045 0.000 0.943 262 G HN 0.118 nan 8.290 nan 0.000 0.627 263 D N 0.795 121.159 120.400 -0.060 0.000 2.359 263 D HA 0.102 4.739 4.640 -0.004 0.000 0.250 263 D C 1.380 177.648 176.300 -0.055 0.000 1.264 263 D CA -0.454 53.521 54.000 -0.041 0.000 0.911 263 D CB 1.119 41.911 40.800 -0.014 0.000 1.056 263 D HN 0.056 nan 8.370 nan 0.000 0.499 264 L N 4.071 125.254 121.223 -0.065 0.000 2.056 264 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 264 L C 2.049 178.906 176.870 -0.022 0.000 1.078 264 L CA 1.802 56.590 54.840 -0.086 0.000 0.749 264 L CB -0.707 41.293 42.059 -0.098 0.000 0.901 264 L HN 0.363 nan 8.230 nan 0.000 0.433 265 T N -1.642 112.926 114.554 0.024 0.000 2.746 265 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 265 T C 2.073 176.941 174.700 0.280 0.000 1.039 265 T CA 1.528 63.708 62.100 0.132 0.000 1.142 265 T CB -0.424 68.522 68.868 0.131 0.000 0.866 265 T HN 0.407 nan 8.240 nan 0.000 0.444 266 S N 0.851 116.674 115.700 0.206 0.000 2.383 266 S HA -0.101 4.367 4.470 -0.004 0.000 0.229 266 S C 2.376 177.129 174.600 0.255 0.000 1.030 266 S CA 1.279 59.628 58.200 0.248 0.000 1.002 266 S CB -0.542 62.760 63.200 0.170 0.000 0.829 266 S HN 0.538 nan 8.310 nan 0.000 0.467 267 A N 0.693 123.584 122.820 0.118 0.000 1.877 267 A HA -0.036 4.282 4.320 -0.004 0.000 0.216 267 A C 1.929 179.562 177.584 0.082 0.000 1.186 267 A CA 1.684 53.729 52.037 0.013 0.000 0.620 267 A CB -1.142 17.566 19.000 -0.486 0.000 0.822 267 A HN 0.655 nan 8.150 nan 0.000 0.443 268 F N -0.158 119.732 119.950 -0.100 0.000 2.043 268 F HA -0.233 4.292 4.527 -0.004 0.000 0.297 268 F C 1.887 177.572 175.800 -0.192 0.000 1.121 268 F CA 2.096 59.972 58.000 -0.208 0.000 1.199 268 F CB -0.539 38.251 39.000 -0.350 0.000 0.968 268 F HN 0.209 nan 8.300 nan 0.000 0.478 269 F N 0.186 120.097 119.950 -0.065 0.000 2.293 269 F HA -0.123 4.402 4.527 -0.004 0.000 0.300 269 F C 2.511 178.277 175.800 -0.057 0.000 1.086 269 F CA 1.605 59.547 58.000 -0.097 0.000 1.375 269 F CB -1.319 37.717 39.000 0.058 0.000 1.045 269 F HN -0.074 nan 8.300 nan 0.000 0.516 270 T N -0.372 114.306 114.554 0.207 0.000 2.701 270 T HA -0.130 4.218 4.350 -0.004 0.000 0.263 270 T C 2.291 177.031 174.700 0.067 0.000 1.040 270 T CA 1.513 63.736 62.100 0.206 0.000 1.147 270 T CB -0.524 68.613 68.868 0.448 0.000 0.865 270 T HN 0.004 nan 8.240 nan 0.000 0.426 271 V N 1.841 121.749 119.914 -0.010 0.000 2.295 271 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 271 V C 2.348 178.306 176.094 -0.227 0.000 1.049 271 V CA 2.166 64.336 62.300 -0.216 0.000 1.024 271 V CB -0.764 30.840 31.823 -0.365 0.000 0.648 271 V HN 0.535 nan 8.190 nan 0.000 0.447 272 D N 0.090 120.298 120.400 -0.320 0.000 2.116 272 D HA -0.229 4.409 4.640 -0.004 0.000 0.193 272 D C 2.003 178.224 176.300 -0.133 0.000 0.998 272 D CA 1.778 55.628 54.000 -0.250 0.000 0.836 272 D CB -0.216 40.399 40.800 -0.308 0.000 0.951 272 D HN 0.285 nan 8.370 nan 0.000 0.449 273 L N 0.426 121.584 121.223 -0.109 0.000 2.056 273 L HA -0.037 4.301 4.340 -0.004 0.000 0.207 273 L C 2.001 178.782 176.870 -0.148 0.000 1.078 273 L CA 1.575 56.300 54.840 -0.193 0.000 0.749 273 L CB -1.211 40.732 42.059 -0.194 0.000 0.901 273 L HN 0.285 nan 8.230 nan 0.000 0.433 274 L N -0.519 120.677 121.223 -0.045 0.000 2.056 274 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 274 L C 2.687 179.596 176.870 0.065 0.000 1.078 274 L CA 1.027 55.908 54.840 0.068 0.000 0.749 274 L CB -0.680 41.492 42.059 0.188 0.000 0.901 274 L HN 0.227 nan 8.230 nan 0.000 0.433 275 E N 0.166 120.380 120.200 0.024 0.000 2.033 275 E HA -0.071 4.276 4.350 -0.004 0.000 0.189 275 E C 1.812 178.399 176.600 -0.021 0.000 0.979 275 E CA 0.942 57.353 56.400 0.017 0.000 0.802 275 E CB -0.242 29.463 29.700 0.008 0.000 0.763 275 E HN 0.481 nan 8.360 nan 0.000 0.449 276 N N -0.027 118.641 118.700 -0.054 0.000 2.356 276 N HA 0.063 4.801 4.740 -0.004 0.000 0.178 276 N C 1.219 176.681 175.510 -0.079 0.000 1.075 276 N CA 0.901 53.921 53.050 -0.050 0.000 0.889 276 N CB 0.994 39.454 38.487 -0.045 0.000 0.999 276 N HN 0.182 nan 8.380 nan 0.000 0.464 277 G N 1.117 109.813 108.800 -0.173 0.000 2.539 277 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.256 277 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.256 277 G C -0.799 173.844 174.900 -0.429 0.000 1.233 277 G CA -0.353 44.544 45.100 -0.338 0.000 0.936 277 G HN 0.141 nan 8.290 nan 0.000 0.571 278 F N 1.944 121.933 119.950 0.065 0.000 2.422 278 F HA 0.547 5.072 4.527 -0.004 0.000 0.333 278 F C -0.602 175.243 175.800 0.075 0.000 1.095 278 F CA -1.482 56.555 58.000 0.062 0.000 1.038 278 F CB 1.542 40.581 39.000 0.064 0.000 1.156 278 F HN 0.166 nan 8.300 nan 0.000 0.483 279 P HA -0.192 nan 4.420 nan 0.000 0.217 279 P C 0.753 178.232 177.300 0.299 0.000 1.151 279 P CA 1.516 64.755 63.100 0.232 0.000 0.849 279 P CB 0.251 32.021 31.700 0.116 0.000 0.787 280 N N -1.363 117.497 118.700 0.265 0.000 2.280 280 N HA 0.171 4.908 4.740 -0.004 0.000 0.192 280 N C 0.765 176.380 175.510 0.175 0.000 1.109 280 N CA 0.957 54.142 53.050 0.226 0.000 0.855 280 N CB 0.539 39.134 38.487 0.181 0.000 0.974 280 N HN 0.143 nan 8.380 nan 0.000 0.482 281 G N -0.575 108.347 108.800 0.204 0.000 2.675 281 G HA2 0.279 4.237 3.960 -0.004 0.000 0.686 281 G HA3 0.279 4.237 3.960 -0.004 0.000 0.686 281 G C -0.135 174.883 174.900 0.196 0.000 1.215 281 G CA -0.520 44.682 45.100 0.171 0.000 0.777 281 G HN 0.575 nan 8.290 nan 0.000 0.638 282 G N 1.318 110.240 108.800 0.205 0.000 2.373 282 G HA2 0.750 4.707 3.960 -0.004 0.000 0.250 282 G HA3 0.750 4.707 3.960 -0.004 0.000 0.250 282 G C -2.736 172.311 174.900 0.244 0.000 1.304 282 G CA 0.527 45.750 45.100 0.205 0.000 0.948 282 G HN 1.441 nan 8.290 nan 0.000 0.474 283 P HA 0.523 nan 4.420 nan 0.000 0.274 283 P C -1.016 176.440 177.300 0.260 0.000 1.246 283 P CA -0.056 63.194 63.100 0.250 0.000 0.795 283 P CB 0.930 32.767 31.700 0.228 0.000 1.006 284 K N 0.435 120.930 120.400 0.159 0.000 2.435 284 K HA 0.293 4.611 4.320 -0.004 0.000 0.251 284 K C -1.258 175.418 176.600 0.128 0.000 0.954 284 K CA -0.697 55.651 56.287 0.101 0.000 0.820 284 K CB 2.254 34.782 32.500 0.047 0.000 1.292 284 K HN 0.498 nan 8.250 nan 0.000 0.436 285 Y N 0.440 120.746 120.300 0.011 0.000 2.335 285 Y HA 0.207 4.755 4.550 -0.004 0.000 0.339 285 Y C 0.393 176.293 175.900 -0.001 0.000 0.987 285 Y CA 0.286 58.396 58.100 0.017 0.000 1.140 285 Y CB 1.632 40.101 38.460 0.014 0.000 1.173 285 Y HN 0.593 nan 8.280 nan 0.000 0.486 286 T N 4.649 118.802 114.554 -0.669 0.000 3.145 286 T HA 0.312 4.660 4.350 -0.004 0.000 0.281 286 T C 0.563 174.866 174.700 -0.662 0.000 1.003 286 T CA 0.366 62.153 62.100 -0.521 0.000 0.901 286 T CB -0.591 68.132 68.868 -0.242 0.000 1.112 286 T HN 0.938 nan 8.240 nan 0.000 0.535 287 G N 2.371 110.431 108.800 -1.235 0.000 2.531 287 G HA2 0.552 4.510 3.960 -0.004 0.000 0.253 287 G HA3 0.552 4.510 3.960 -0.004 0.000 0.253 287 G C -2.542 172.143 174.900 -0.358 0.000 1.439 287 G CA -0.940 43.793 45.100 -0.612 0.000 1.056 287 G HN 0.168 nan 8.290 nan 0.000 0.555 288 P HA 0.399 nan 4.420 nan 0.000 0.279 288 P C -1.064 176.176 177.300 -0.101 0.000 1.252 288 P CA -0.597 62.432 63.100 -0.117 0.000 0.811 288 P CB 1.140 32.796 31.700 -0.072 0.000 1.035 289 R N 0.990 121.384 120.500 -0.176 0.000 2.233 289 R HA 0.318 4.656 4.340 -0.004 0.000 0.334 289 R C 0.210 176.142 176.300 -0.614 0.000 1.037 289 R CA -0.234 55.641 56.100 -0.375 0.000 0.920 289 R CB -0.678 29.360 30.300 -0.437 0.000 1.137 289 R HN 0.530 nan 8.270 nan 0.000 0.492 290 H N 3.217 121.852 119.070 -0.725 0.000 2.458 290 H HA 0.303 4.857 4.556 -0.004 0.000 0.330 290 H C -0.837 173.988 175.328 -0.839 0.000 1.111 290 H CA -0.688 54.970 56.048 -0.649 0.000 1.245 290 H CB 0.772 30.387 29.762 -0.245 0.000 1.456 290 H HN 0.287 nan 8.280 nan 0.000 0.488 291 F N 3.180 122.610 119.950 -0.867 0.000 2.361 291 F HA 0.106 4.631 4.527 -0.004 0.000 0.364 291 F C 0.353 175.764 175.800 -0.647 0.000 1.120 291 F CA -0.882 56.667 58.000 -0.752 0.000 1.102 291 F CB 0.963 39.391 39.000 -0.953 0.000 1.183 291 F HN 0.492 nan 8.300 nan 0.000 0.476 292 D N 4.568 124.857 120.400 -0.184 0.000 2.477 292 D HA 0.208 4.845 4.640 -0.004 0.000 0.239 292 D C -1.036 175.294 176.300 0.051 0.000 1.102 292 D CA -0.136 53.832 54.000 -0.053 0.000 0.901 292 D CB 0.051 40.916 40.800 0.108 0.000 1.026 292 D HN 0.354 nan 8.370 nan 0.000 0.515 293 Y N 0.018 120.222 120.300 -0.161 0.000 2.705 293 Y HA 0.724 5.272 4.550 -0.004 0.000 0.332 293 Y C -1.522 174.284 175.900 -0.156 0.000 1.157 293 Y CA -1.399 56.612 58.100 -0.148 0.000 1.091 293 Y CB 1.191 39.574 38.460 -0.128 0.000 1.301 293 Y HN -0.064 nan 8.280 nan 0.000 0.488 294 K N 1.610 121.551 120.400 -0.764 0.000 2.553 294 K HA 0.409 4.727 4.320 -0.004 0.000 0.250 294 K C -3.156 173.199 176.600 -0.407 0.000 0.953 294 K CA -1.912 53.940 56.287 -0.726 0.000 0.800 294 K CB 2.482 34.455 32.500 -0.878 0.000 1.243 294 K HN 0.379 nan 8.250 nan 0.000 0.435 295 P HA 0.051 nan 4.420 nan 0.000 0.271 295 P C -0.820 176.589 177.300 0.182 0.000 1.233 295 P CA -0.115 62.986 63.100 0.002 0.000 0.764 295 P CB 0.695 32.346 31.700 -0.081 0.000 0.825 296 S N 3.152 118.944 115.700 0.153 0.000 2.573 296 S HA -0.095 4.373 4.470 -0.004 0.000 0.297 296 S C 1.560 176.256 174.600 0.161 0.000 1.280 296 S CA -0.175 58.142 58.200 0.196 0.000 1.061 296 S CB 0.244 63.523 63.200 0.131 0.000 0.812 296 S HN 0.550 nan 8.310 nan 0.000 0.500 297 R N 1.230 121.844 120.500 0.189 0.000 2.316 297 R HA -0.074 4.264 4.340 -0.004 0.000 0.202 297 R C 1.544 177.818 176.300 -0.044 0.000 1.029 297 R CA 1.458 57.548 56.100 -0.017 0.000 1.018 297 R CB -0.940 29.294 30.300 -0.109 0.000 0.888 297 R HN 0.748 nan 8.270 nan 0.000 0.471 298 T N -2.445 112.112 114.554 0.005 0.000 2.995 298 T HA -0.011 4.337 4.350 -0.004 0.000 0.269 298 T C 0.015 174.703 174.700 -0.019 0.000 1.091 298 T CA 0.385 62.483 62.100 -0.004 0.000 1.128 298 T CB -0.082 68.798 68.868 0.020 0.000 0.891 298 T HN 0.127 nan 8.240 nan 0.000 0.492 299 D N 1.205 121.588 120.400 -0.029 0.000 2.175 299 D HA 0.603 5.240 4.640 -0.004 0.000 0.248 299 D C 0.740 176.983 176.300 -0.096 0.000 1.047 299 D CA -0.256 53.720 54.000 -0.040 0.000 0.883 299 D CB 1.331 42.116 40.800 -0.024 0.000 1.180 299 D HN 0.321 nan 8.370 nan 0.000 0.438 300 G N 0.093 108.854 108.800 -0.065 0.000 2.516 300 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.276 300 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.276 300 G C 0.336 175.162 174.900 -0.124 0.000 1.390 300 G CA -0.108 44.948 45.100 -0.072 0.000 1.050 300 G HN 0.493 nan 8.290 nan 0.000 0.519 301 Y N -0.455 119.826 120.300 -0.033 0.000 2.403 301 Y HA -0.071 4.477 4.550 -0.004 0.000 0.291 301 Y C 2.644 178.533 175.900 -0.017 0.000 1.143 301 Y CA 1.593 59.657 58.100 -0.060 0.000 1.257 301 Y CB 0.178 38.657 38.460 0.032 0.000 0.984 301 Y HN 0.322 nan 8.280 nan 0.000 0.550 302 D N -1.180 119.328 120.400 0.181 0.000 2.178 302 D HA -0.110 4.528 4.640 -0.004 0.000 0.202 302 D C 2.379 178.736 176.300 0.095 0.000 0.974 302 D CA 1.332 55.436 54.000 0.174 0.000 0.841 302 D CB -0.610 40.272 40.800 0.136 0.000 0.953 302 D HN 0.402 nan 8.370 nan 0.000 0.478 303 G N 0.575 109.385 108.800 0.017 0.000 2.402 303 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.216 303 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.216 303 G C 1.849 176.709 174.900 -0.067 0.000 1.162 303 G CA 0.746 45.840 45.100 -0.010 0.000 0.777 303 G HN 0.210 nan 8.290 nan 0.000 0.539 304 V N 0.109 119.890 119.914 -0.222 0.000 2.231 304 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 304 V C 2.477 178.351 176.094 -0.367 0.000 1.054 304 V CA 2.126 64.166 62.300 -0.434 0.000 1.015 304 V CB -0.915 30.441 31.823 -0.779 0.000 0.638 304 V HN 0.647 nan 8.190 nan 0.000 0.444 305 W N -0.177 121.178 121.300 0.092 0.000 2.425 305 W HA -0.080 4.578 4.660 -0.004 0.000 0.277 305 W C 2.271 178.802 176.519 0.020 0.000 1.231 305 W CA 0.538 57.909 57.345 0.043 0.000 1.248 305 W CB -0.452 29.038 29.460 0.050 0.000 1.117 305 W HN 0.238 nan 8.180 nan 0.000 0.568 306 D N 0.093 120.594 120.400 0.170 0.000 2.097 306 D HA -0.181 4.457 4.640 -0.004 0.000 0.197 306 D C 2.379 178.714 176.300 0.057 0.000 0.984 306 D CA 2.155 56.217 54.000 0.104 0.000 0.826 306 D CB -0.723 40.125 40.800 0.080 0.000 0.973 306 D HN 0.129 nan 8.370 nan 0.000 0.460 307 S N 0.485 116.216 115.700 0.052 0.000 2.368 307 S HA -0.046 4.422 4.470 -0.004 0.000 0.224 307 S C 2.182 176.760 174.600 -0.037 0.000 1.029 307 S CA 1.283 59.505 58.200 0.037 0.000 0.988 307 S CB -0.276 63.029 63.200 0.175 0.000 0.838 307 S HN 0.190 nan 8.310 nan 0.000 0.462 308 A N 2.186 125.038 122.820 0.053 0.000 1.930 308 A HA -0.001 4.316 4.320 -0.004 0.000 0.217 308 A C 2.296 179.863 177.584 -0.029 0.000 1.175 308 A CA 1.272 53.308 52.037 -0.003 0.000 0.627 308 A CB -0.446 18.477 19.000 -0.129 0.000 0.815 308 A HN 0.477 nan 8.150 nan 0.000 0.443 309 K N -0.318 120.081 120.400 -0.001 0.000 2.103 309 K HA 0.029 4.347 4.320 -0.004 0.000 0.204 309 K C 2.275 178.839 176.600 -0.061 0.000 1.052 309 K CA 1.094 57.385 56.287 0.006 0.000 0.945 309 K CB -0.475 32.051 32.500 0.043 0.000 0.722 309 K HN 0.428 nan 8.250 nan 0.000 0.443 310 A N 2.327 125.091 122.820 -0.093 0.000 1.972 310 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 310 A C 1.923 179.341 177.584 -0.277 0.000 1.169 310 A CA 1.368 53.329 52.037 -0.126 0.000 0.635 310 A CB -0.427 18.522 19.000 -0.085 0.000 0.810 310 A HN 0.293 nan 8.150 nan 0.000 0.446 311 N N -0.318 118.081 118.700 -0.501 0.000 2.043 311 N HA -0.175 4.563 4.740 -0.004 0.000 0.193 311 N C 1.875 176.903 175.510 -0.803 0.000 1.037 311 N CA 1.886 54.391 53.050 -0.909 0.000 0.851 311 N CB -0.351 37.128 38.487 -1.681 0.000 1.027 311 N HN 0.522 nan 8.380 nan 0.000 0.422 312 M N 0.741 119.946 119.600 -0.660 0.000 2.067 312 M HA -0.125 4.352 4.480 -0.004 0.000 0.260 312 M C 2.315 178.518 176.300 -0.161 0.000 1.069 312 M CA 1.257 56.249 55.300 -0.513 0.000 1.117 312 M CB -0.211 32.294 32.600 -0.159 0.000 1.334 312 M HN 0.060 nan 8.290 nan 0.000 0.407 313 S N 0.346 116.008 115.700 -0.064 0.000 2.359 313 S HA -0.175 4.293 4.470 -0.004 0.000 0.222 313 S C 1.854 176.486 174.600 0.054 0.000 1.038 313 S CA 1.349 59.564 58.200 0.025 0.000 1.051 313 S CB -0.278 62.931 63.200 0.015 0.000 0.944 313 S HN 0.371 nan 8.310 nan 0.000 0.433 314 M N 0.147 119.756 119.600 0.014 0.000 2.073 314 M HA -0.153 4.325 4.480 -0.004 0.000 0.258 314 M C 2.060 178.454 176.300 0.157 0.000 1.070 314 M CA 1.698 57.022 55.300 0.039 0.000 1.103 314 M CB -1.414 31.172 32.600 -0.023 0.000 1.321 314 M HN 0.391 nan 8.290 nan 0.000 0.405 315 Y N 0.913 121.288 120.300 0.124 0.000 2.165 315 Y HA -0.208 4.339 4.550 -0.004 0.000 0.286 315 Y C 2.202 178.233 175.900 0.218 0.000 1.155 315 Y CA 1.709 59.965 58.100 0.260 0.000 1.164 315 Y CB -0.383 38.199 38.460 0.204 0.000 0.978 315 Y HN 0.141 nan 8.280 nan 0.000 0.513 316 L N -0.998 120.457 121.223 0.387 0.000 2.179 316 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 316 L C 2.293 179.268 176.870 0.175 0.000 1.096 316 L CA 0.667 55.698 54.840 0.317 0.000 0.779 316 L CB -0.525 41.721 42.059 0.311 0.000 0.922 316 L HN 0.221 nan 8.230 nan 0.000 0.443 317 L N -0.524 120.777 121.223 0.129 0.000 2.046 317 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 317 L C 2.504 179.425 176.870 0.084 0.000 1.077 317 L CA 1.253 56.145 54.840 0.087 0.000 0.747 317 L CB -0.596 41.496 42.059 0.056 0.000 0.896 317 L HN 0.265 nan 8.230 nan 0.000 0.432 318 L N -0.016 121.249 121.223 0.070 0.000 2.046 318 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 318 L C 2.773 179.648 176.870 0.009 0.000 1.077 318 L CA 1.295 56.172 54.840 0.062 0.000 0.747 318 L CB -0.507 41.554 42.059 0.002 0.000 0.896 318 L HN 0.271 nan 8.230 nan 0.000 0.432 319 K N 0.344 120.728 120.400 -0.026 0.000 2.063 319 K HA -0.266 4.052 4.320 -0.004 0.000 0.208 319 K C 2.061 178.687 176.600 0.043 0.000 1.048 319 K CA 1.742 58.015 56.287 -0.022 0.000 0.928 319 K CB -0.035 32.515 32.500 0.084 0.000 0.713 319 K HN 0.281 nan 8.250 nan 0.000 0.442 320 E N 0.382 120.632 120.200 0.084 0.000 2.038 320 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 320 E C 2.085 178.763 176.600 0.131 0.000 1.000 320 E CA 1.455 57.914 56.400 0.098 0.000 0.803 320 E CB 0.085 29.843 29.700 0.097 0.000 0.750 320 E HN 0.282 nan 8.360 nan 0.000 0.448 321 R N -0.234 120.367 120.500 0.167 0.000 2.115 321 R HA -0.049 4.289 4.340 -0.004 0.000 0.230 321 R C 2.278 178.803 176.300 0.375 0.000 1.111 321 R CA 1.009 57.270 56.100 0.267 0.000 0.976 321 R CB -0.163 30.282 30.300 0.241 0.000 0.870 321 R HN 0.141 nan 8.270 nan 0.000 0.445 322 A N 0.785 123.735 122.820 0.217 0.000 2.016 322 A HA -0.013 4.305 4.320 -0.004 0.000 0.217 322 A C 2.040 179.681 177.584 0.095 0.000 1.162 322 A CA 0.805 52.854 52.037 0.020 0.000 0.662 322 A CB -0.225 18.531 19.000 -0.407 0.000 0.812 322 A HN 0.144 nan 8.150 nan 0.000 0.450 323 L N -1.023 120.247 121.223 0.078 0.000 2.095 323 L HA -0.063 4.275 4.340 -0.004 0.000 0.204 323 L C 2.996 179.909 176.870 0.071 0.000 1.080 323 L CA 0.926 55.798 54.840 0.053 0.000 0.759 323 L CB -0.522 41.563 42.059 0.044 0.000 0.914 323 L HN 0.380 nan 8.230 nan 0.000 0.439 324 A N -0.078 122.821 122.820 0.132 0.000 2.015 324 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 324 A C 2.137 179.747 177.584 0.044 0.000 1.163 324 A CA 1.262 53.393 52.037 0.157 0.000 0.646 324 A CB -0.668 18.493 19.000 0.268 0.000 0.806 324 A HN 0.434 nan 8.150 nan 0.000 0.448 325 F N 0.524 120.335 119.950 -0.231 0.000 2.128 325 F HA -0.073 4.451 4.527 -0.004 0.000 0.295 325 F C 2.163 177.804 175.800 -0.266 0.000 1.100 325 F CA 1.519 59.175 58.000 -0.573 0.000 1.260 325 F CB -0.097 38.789 39.000 -0.189 0.000 1.009 325 F HN 0.036 nan 8.300 nan 0.000 0.476 326 R N 0.783 121.016 120.500 -0.446 0.000 2.119 326 R HA 0.148 4.485 4.340 -0.004 0.000 0.222 326 R C 2.320 178.493 176.300 -0.211 0.000 1.088 326 R CA 1.039 56.892 56.100 -0.412 0.000 0.984 326 R CB -1.660 28.502 30.300 -0.230 0.000 0.884 326 R HN 0.410 nan 8.270 nan 0.000 0.447 327 A N 1.187 123.932 122.820 -0.124 0.000 2.066 327 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 327 A C 0.611 178.176 177.584 -0.033 0.000 1.157 327 A CA 0.369 52.376 52.037 -0.050 0.000 0.670 327 A CB -0.311 18.686 19.000 -0.005 0.000 0.804 327 A HN 0.152 nan 8.150 nan 0.000 0.453 328 D N 0.112 120.477 120.400 -0.059 0.000 2.371 328 D HA 0.136 4.773 4.640 -0.004 0.000 0.256 328 D C -1.303 175.004 176.300 0.012 0.000 1.193 328 D CA -2.089 51.921 54.000 0.018 0.000 0.881 328 D CB 1.125 41.986 40.800 0.101 0.000 1.143 328 D HN 0.092 nan 8.370 nan 0.000 0.473 329 P HA -0.142 nan 4.420 nan 0.000 0.218 329 P C 0.682 178.014 177.300 0.054 0.000 1.149 329 P CA 1.090 64.212 63.100 0.037 0.000 0.817 329 P CB 0.411 32.131 31.700 0.033 0.000 0.785 330 E N -0.314 119.931 120.200 0.075 0.000 2.152 330 E HA -0.073 4.274 4.350 -0.004 0.000 0.192 330 E C 2.131 178.788 176.600 0.095 0.000 0.983 330 E CA 0.709 57.162 56.400 0.088 0.000 0.818 330 E CB -0.572 29.191 29.700 0.106 0.000 0.758 330 E HN 0.032 nan 8.360 nan 0.000 0.467 331 V N 1.347 121.308 119.914 0.078 0.000 2.358 331 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 331 V C 2.211 178.323 176.094 0.031 0.000 1.047 331 V CA 1.804 64.126 62.300 0.036 0.000 1.035 331 V CB -0.494 31.245 31.823 -0.139 0.000 0.658 331 V HN 0.269 nan 8.190 nan 0.000 0.452 332 Q N -0.066 119.758 119.800 0.039 0.000 2.096 332 Q HA -0.298 4.039 4.340 -0.004 0.000 0.204 332 Q C 2.293 178.415 176.000 0.204 0.000 0.982 332 Q CA 2.108 57.995 55.803 0.140 0.000 0.850 332 Q CB -0.206 28.585 28.738 0.089 0.000 0.901 332 Q HN 0.820 nan 8.270 nan 0.000 0.422 333 E N 0.764 121.044 120.200 0.133 0.000 2.106 333 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 333 E C 1.903 178.575 176.600 0.119 0.000 0.984 333 E CA 1.072 57.546 56.400 0.123 0.000 0.806 333 E CB -0.144 29.604 29.700 0.080 0.000 0.750 333 E HN 0.295 nan 8.360 nan 0.000 0.458 334 A N 0.966 123.850 122.820 0.108 0.000 1.877 334 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 334 A C 2.299 179.940 177.584 0.096 0.000 1.186 334 A CA 1.854 53.953 52.037 0.102 0.000 0.620 334 A CB -0.635 18.439 19.000 0.124 0.000 0.822 334 A HN 0.387 nan 8.150 nan 0.000 0.443 335 M N -0.841 118.809 119.600 0.084 0.000 2.080 335 M HA -0.207 4.271 4.480 -0.004 0.000 0.260 335 M C 2.314 178.587 176.300 -0.043 0.000 1.068 335 M CA 2.212 57.489 55.300 -0.038 0.000 1.109 335 M CB -0.311 32.185 32.600 -0.172 0.000 1.342 335 M HN 0.461 nan 8.290 nan 0.000 0.405 336 K N -0.310 120.217 120.400 0.212 0.000 2.025 336 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 336 K C 1.836 178.518 176.600 0.136 0.000 1.049 336 K CA 1.875 58.345 56.287 0.305 0.000 0.933 336 K CB -0.112 32.576 32.500 0.312 0.000 0.714 336 K HN 0.257 nan 8.250 nan 0.000 0.438 337 T N 0.669 115.272 114.554 0.082 0.000 2.665 337 T HA -0.132 4.216 4.350 -0.004 0.000 0.268 337 T C 1.874 176.562 174.700 -0.020 0.000 1.035 337 T CA 1.915 64.028 62.100 0.020 0.000 1.151 337 T CB -0.281 68.594 68.868 0.011 0.000 0.862 337 T HN 0.215 nan 8.240 nan 0.000 0.438 338 S N -0.040 115.661 115.700 0.001 0.000 2.547 338 S HA 0.233 4.701 4.470 -0.004 0.000 0.235 338 S C 1.745 176.410 174.600 0.108 0.000 0.980 338 S CA 0.707 58.901 58.200 -0.011 0.000 0.941 338 S CB -0.376 62.873 63.200 0.081 0.000 0.763 338 S HN 0.842 nan 8.310 nan 0.000 0.532 339 G N 0.509 109.365 108.800 0.093 0.000 2.136 339 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.242 339 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.242 339 G C 0.708 175.646 174.900 0.065 0.000 0.989 339 G CA 0.297 45.474 45.100 0.129 0.000 0.682 339 G HN 0.392 nan 8.290 nan 0.000 0.522 340 V N -0.349 119.512 119.914 -0.088 0.000 2.358 340 V HA -0.083 4.035 4.120 -0.004 0.000 0.246 340 V C 2.468 178.417 176.094 -0.242 0.000 1.047 340 V CA 2.538 64.699 62.300 -0.231 0.000 1.035 340 V CB -0.655 30.944 31.823 -0.372 0.000 0.658 340 V HN 0.399 nan 8.190 nan 0.000 0.452 341 F N 0.425 120.423 119.950 0.080 0.000 2.187 341 F HA -0.026 4.498 4.527 -0.004 0.000 0.295 341 F C 2.432 178.266 175.800 0.057 0.000 1.091 341 F CA 1.275 59.310 58.000 0.059 0.000 1.308 341 F CB -0.752 38.276 39.000 0.047 0.000 1.030 341 F HN 0.149 nan 8.300 nan 0.000 0.487 342 E N 0.530 120.846 120.200 0.194 0.000 2.160 342 E HA -0.227 4.120 4.350 -0.004 0.000 0.195 342 E C 2.151 178.811 176.600 0.100 0.000 0.991 342 E CA 0.675 57.158 56.400 0.138 0.000 0.810 342 E CB -0.231 29.547 29.700 0.130 0.000 0.742 342 E HN 0.309 nan 8.360 nan 0.000 0.466 343 L N 0.083 121.353 121.223 0.078 0.000 2.191 343 L HA -0.040 4.298 4.340 -0.004 0.000 0.212 343 L C 2.105 178.995 176.870 0.033 0.000 1.103 343 L CA 1.972 56.836 54.840 0.041 0.000 0.769 343 L CB -0.617 41.446 42.059 0.008 0.000 0.908 343 L HN 0.190 nan 8.230 nan 0.000 0.438 344 G N -1.172 107.664 108.800 0.060 0.000 2.448 344 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.219 344 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.219 344 G C 0.573 175.510 174.900 0.061 0.000 1.127 344 G CA 0.144 45.285 45.100 0.068 0.000 0.766 344 G HN 0.488 nan 8.290 nan 0.000 0.552 345 E N 1.008 121.247 120.200 0.065 0.000 2.354 345 E HA 0.356 4.704 4.350 -0.004 0.000 0.269 345 E C 0.527 177.149 176.600 0.038 0.000 1.036 345 E CA -0.217 56.215 56.400 0.053 0.000 0.876 345 E CB 0.764 30.497 29.700 0.056 0.000 1.009 345 E HN 0.206 nan 8.360 nan 0.000 0.416 346 T N 0.036 114.609 114.554 0.031 0.000 2.926 346 T HA 0.003 4.351 4.350 -0.004 0.000 0.307 346 T C 1.074 175.786 174.700 0.020 0.000 1.059 346 T CA -0.405 61.708 62.100 0.023 0.000 1.122 346 T CB 1.132 70.012 68.868 0.021 0.000 0.972 346 T HN 0.350 nan 8.240 nan 0.000 0.545 347 T N 2.136 116.697 114.554 0.011 0.000 2.737 347 T HA 0.080 4.428 4.350 -0.004 0.000 0.265 347 T C 0.840 175.542 174.700 0.004 0.000 1.038 347 T CA 0.888 62.991 62.100 0.005 0.000 1.144 347 T CB -0.345 68.518 68.868 -0.008 0.000 0.866 347 T HN 0.460 nan 8.240 nan 0.000 0.434 348 L N 2.091 123.316 121.223 0.003 0.000 2.357 348 L HA 0.325 4.663 4.340 -0.004 0.000 0.273 348 L C 0.338 177.213 176.870 0.009 0.000 1.080 348 L CA -0.946 53.895 54.840 0.002 0.000 0.803 348 L CB 0.579 42.637 42.059 -0.002 0.000 1.174 348 L HN 0.144 nan 8.230 nan 0.000 0.443 349 N N 1.262 119.969 118.700 0.010 0.000 2.503 349 N HA 0.221 4.959 4.740 -0.004 0.000 0.267 349 N C -0.137 175.379 175.510 0.011 0.000 1.214 349 N CA -0.378 52.680 53.050 0.014 0.000 0.959 349 N CB 1.089 39.586 38.487 0.016 0.000 1.142 349 N HN 0.673 nan 8.380 nan 0.000 0.455 350 A N 0.471 123.298 122.820 0.012 0.000 2.561 350 A HA 0.379 4.697 4.320 -0.004 0.000 0.251 350 A C 1.411 178.999 177.584 0.008 0.000 1.062 350 A CA 0.743 52.786 52.037 0.009 0.000 0.761 350 A CB -0.928 18.078 19.000 0.009 0.000 0.986 350 A HN 0.957 nan 8.150 nan 0.000 0.510 351 G N 1.503 110.307 108.800 0.006 0.000 2.241 351 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.244 351 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.244 351 G C 0.252 175.154 174.900 0.004 0.000 0.998 351 G CA 0.461 45.563 45.100 0.005 0.000 0.621 351 G HN 1.022 nan 8.290 nan 0.000 0.519 352 E N 1.644 121.847 120.200 0.005 0.000 2.376 352 E HA 0.476 4.824 4.350 -0.004 0.000 0.266 352 E C 0.961 177.561 176.600 -0.001 0.000 1.009 352 E CA 0.393 56.794 56.400 0.003 0.000 0.902 352 E CB 0.381 30.084 29.700 0.004 0.000 0.972 352 E HN 0.549 nan 8.360 nan 0.000 0.439 353 S N 2.984 118.682 115.700 -0.002 0.000 2.713 353 S HA 0.506 4.973 4.470 -0.004 0.000 0.283 353 S C 1.025 175.618 174.600 -0.011 0.000 1.161 353 S CA -0.238 57.959 58.200 -0.006 0.000 0.999 353 S CB 1.753 64.950 63.200 -0.005 0.000 1.039 353 S HN 0.592 nan 8.310 nan 0.000 0.548 354 A N 1.738 124.548 122.820 -0.016 0.000 1.865 354 A HA 0.105 4.422 4.320 -0.004 0.000 0.217 354 A C 2.413 179.982 177.584 -0.025 0.000 1.191 354 A CA 2.120 54.141 52.037 -0.026 0.000 0.623 354 A CB -1.796 17.186 19.000 -0.029 0.000 0.826 354 A HN 1.423 nan 8.150 nan 0.000 0.444 355 A N -0.061 122.749 122.820 -0.018 0.000 1.877 355 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 355 A C 1.804 179.384 177.584 -0.006 0.000 1.186 355 A CA 1.956 53.985 52.037 -0.013 0.000 0.620 355 A CB -0.736 18.260 19.000 -0.007 0.000 0.822 355 A HN 0.493 nan 8.150 nan 0.000 0.443 356 D N -0.336 120.062 120.400 -0.003 0.000 2.103 356 D HA -0.176 4.462 4.640 -0.004 0.000 0.190 356 D C 1.890 178.194 176.300 0.006 0.000 0.997 356 D CA 1.717 55.719 54.000 0.004 0.000 0.833 356 D CB -0.656 40.146 40.800 0.004 0.000 0.961 356 D HN 0.365 nan 8.370 nan 0.000 0.447 357 L N 0.118 121.340 121.223 -0.002 0.000 1.950 357 L HA -0.042 4.296 4.340 -0.004 0.000 0.210 357 L C 1.536 178.401 176.870 -0.008 0.000 1.079 357 L CA 1.417 56.254 54.840 -0.004 0.000 0.754 357 L CB -0.494 41.554 42.059 -0.019 0.000 0.889 357 L HN 0.073 nan 8.230 nan 0.000 0.433 358 M N 0.626 120.208 119.600 -0.029 0.000 2.235 358 M HA -0.399 4.078 4.480 -0.004 0.000 0.196 358 M C 0.243 176.510 176.300 -0.056 0.000 0.326 358 M CA 1.637 56.907 55.300 -0.050 0.000 0.385 358 M CB -1.497 31.078 32.600 -0.042 0.000 1.178 358 M HN 0.839 nan 8.290 nan 0.000 0.920 359 N N -0.483 118.185 118.700 -0.055 0.000 2.998 359 N HA -0.135 4.602 4.740 -0.004 0.000 0.193 359 N C -0.250 175.296 175.510 0.060 0.000 0.959 359 N CA 0.573 53.604 53.050 -0.031 0.000 1.065 359 N CB -0.506 37.851 38.487 -0.217 0.000 1.006 359 N HN 0.828 nan 8.380 nan 0.000 0.538 360 D N 0.196 120.640 120.400 0.073 0.000 11.022 360 D HA -0.203 4.435 4.640 -0.004 0.000 0.357 360 D C -0.833 175.533 176.300 0.110 0.000 3.067 360 D CA 1.484 55.529 54.000 0.076 0.000 2.604 360 D CB -0.385 40.445 40.800 0.050 0.000 1.112 360 D HN 0.073 nan 8.370 nan 0.000 0.919 361 S N 1.738 117.500 115.700 0.103 0.000 2.539 361 S HA 0.736 5.203 4.470 -0.004 0.000 0.235 361 S C 0.156 174.817 174.600 0.101 0.000 1.326 361 S CA 0.486 58.758 58.200 0.118 0.000 1.183 361 S CB 0.218 63.484 63.200 0.109 0.000 1.073 361 S HN 1.123 nan 8.310 nan 0.000 0.480 362 A N 2.561 125.457 122.820 0.126 0.000 1.554 362 A HA 0.244 4.562 4.320 -0.004 0.000 0.198 362 A C 1.301 179.006 177.584 0.202 0.000 1.649 362 A CA 0.571 52.697 52.037 0.149 0.000 1.362 362 A CB -0.712 18.347 19.000 0.099 0.000 1.254 362 A HN 0.951 nan 8.150 nan 0.000 0.492 363 S N -1.386 114.393 115.700 0.131 0.000 2.535 363 S HA 0.388 4.856 4.470 -0.004 0.000 0.214 363 S C 0.908 175.540 174.600 0.053 0.000 0.980 363 S CA 0.850 59.077 58.200 0.044 0.000 0.907 363 S CB 0.058 63.256 63.200 -0.003 0.000 0.790 363 S HN 0.573 nan 8.310 nan 0.000 0.510 364 F N 1.474 121.414 119.950 -0.016 0.000 1.939 364 F HA 0.651 5.176 4.527 -0.004 0.000 0.225 364 F C 2.187 178.035 175.800 0.079 0.000 1.213 364 F CA 0.229 58.226 58.000 -0.006 0.000 1.303 364 F CB -0.357 38.627 39.000 -0.027 0.000 1.808 364 F HN 0.061 nan 8.300 nan 0.000 0.329 365 A N 0.424 123.017 122.820 -0.378 0.000 1.873 365 A HA -0.068 4.250 4.320 -0.004 0.000 0.218 365 A C 2.026 179.516 177.584 -0.158 0.000 1.193 365 A CA 2.095 53.929 52.037 -0.338 0.000 0.629 365 A CB -1.766 17.174 19.000 -0.099 0.000 0.826 365 A HN 0.657 nan 8.150 nan 0.000 0.447 366 G N -2.367 106.416 108.800 -0.029 0.000 3.448 366 G HA2 0.382 4.339 3.960 -0.004 0.000 0.261 366 G HA3 0.382 4.339 3.960 -0.004 0.000 0.261 366 G C -0.041 174.892 174.900 0.055 0.000 1.173 366 G CA -0.373 44.729 45.100 0.004 0.000 0.835 366 G HN 0.275 nan 8.290 nan 0.000 0.534 367 F N 1.409 121.314 119.950 -0.075 0.000 2.412 367 F HA 0.412 4.937 4.527 -0.004 0.000 0.348 367 F C -0.291 175.484 175.800 -0.042 0.000 1.102 367 F CA -1.761 56.217 58.000 -0.037 0.000 1.196 367 F CB 1.509 40.502 39.000 -0.012 0.000 1.144 367 F HN -0.025 nan 8.300 nan 0.000 0.541 368 D N 4.980 124.967 120.400 -0.689 0.000 2.456 368 D HA 0.346 4.983 4.640 -0.004 0.000 0.219 368 D C 0.699 176.653 176.300 -0.576 0.000 1.126 368 D CA 0.133 53.856 54.000 -0.462 0.000 0.890 368 D CB 1.134 41.742 40.800 -0.319 0.000 1.025 368 D HN 0.650 nan 8.370 nan 0.000 0.511 369 A N 4.391 127.090 122.820 -0.202 0.000 1.902 369 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 369 A C 1.843 179.415 177.584 -0.019 0.000 1.181 369 A CA 1.032 53.095 52.037 0.044 0.000 0.623 369 A CB -0.239 18.879 19.000 0.196 0.000 0.818 369 A HN 0.584 nan 8.150 nan 0.000 0.443 370 E N 0.306 120.478 120.200 -0.047 0.000 2.153 370 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 370 E C 2.154 178.717 176.600 -0.063 0.000 0.988 370 E CA 1.227 57.604 56.400 -0.037 0.000 0.811 370 E CB -0.574 29.105 29.700 -0.035 0.000 0.746 370 E HN 0.614 nan 8.360 nan 0.000 0.466 371 A N 1.704 124.453 122.820 -0.119 0.000 1.898 371 A HA 0.151 4.469 4.320 -0.004 0.000 0.214 371 A C 2.473 179.986 177.584 -0.119 0.000 1.183 371 A CA 1.419 53.381 52.037 -0.124 0.000 0.622 371 A CB -0.482 18.424 19.000 -0.157 0.000 0.824 371 A HN 0.260 nan 8.150 nan 0.000 0.444 372 A N 0.195 122.925 122.820 -0.151 0.000 1.908 372 A HA 0.122 4.440 4.320 -0.004 0.000 0.218 372 A C 2.409 179.999 177.584 0.010 0.000 1.181 372 A CA 2.002 54.008 52.037 -0.051 0.000 0.627 372 A CB -1.015 18.003 19.000 0.031 0.000 0.818 372 A HN 1.139 nan 8.150 nan 0.000 0.445 373 A N -0.577 122.263 122.820 0.032 0.000 2.186 373 A HA -0.129 4.188 4.320 -0.004 0.000 0.219 373 A C 1.765 179.357 177.584 0.012 0.000 1.159 373 A CA 1.597 53.666 52.037 0.053 0.000 0.680 373 A CB -0.321 18.714 19.000 0.058 0.000 0.787 373 A HN 0.506 nan 8.150 nan 0.000 0.467 374 E N -0.344 119.836 120.200 -0.034 0.000 2.299 374 E HA -0.039 4.308 4.350 -0.004 0.000 0.193 374 E C 0.927 177.465 176.600 -0.104 0.000 0.998 374 E CA -0.115 56.254 56.400 -0.052 0.000 0.851 374 E CB -0.284 29.381 29.700 -0.059 0.000 0.795 374 E HN 0.636 nan 8.360 nan 0.000 0.492 375 R N 2.639 123.036 120.500 -0.171 0.000 2.474 375 R HA -0.128 4.209 4.340 -0.004 0.000 0.290 375 R C 0.103 176.182 176.300 -0.369 0.000 0.918 375 R CA 0.213 56.111 56.100 -0.337 0.000 1.130 375 R CB 0.026 29.974 30.300 -0.586 0.000 0.881 375 R HN -0.142 nan 8.270 nan 0.000 0.416 376 N N 4.774 123.287 118.700 -0.312 0.000 2.415 376 N HA 0.018 4.756 4.740 -0.004 0.000 0.246 376 N C -0.078 175.225 175.510 -0.345 0.000 1.078 376 N CA -0.111 52.810 53.050 -0.215 0.000 0.942 376 N CB 0.286 38.702 38.487 -0.118 0.000 1.140 376 N HN 0.495 nan 8.380 nan 0.000 0.501 377 F N 3.199 122.982 119.950 -0.278 0.000 2.407 377 F HA 0.138 4.662 4.527 -0.004 0.000 0.299 377 F C 1.829 177.296 175.800 -0.555 0.000 1.097 377 F CA 0.794 58.430 58.000 -0.607 0.000 1.422 377 F CB -0.315 37.923 39.000 -1.271 0.000 1.067 377 F HN 0.657 nan 8.300 nan 0.000 0.539 378 A N -0.486 122.252 122.820 -0.135 0.000 2.739 378 A HA -0.256 4.061 4.320 -0.004 0.000 0.296 378 A C 1.011 178.647 177.584 0.087 0.000 1.488 378 A CA 0.573 52.600 52.037 -0.016 0.000 0.746 378 A CB -2.583 16.402 19.000 -0.024 0.000 1.047 378 A HN 0.323 nan 8.150 nan 0.000 0.477 379 F N -0.787 119.237 119.950 0.122 0.000 2.325 379 F HA 0.032 4.557 4.527 -0.004 0.000 0.299 379 F C 2.161 178.006 175.800 0.075 0.000 1.090 379 F CA 1.157 59.210 58.000 0.089 0.000 1.392 379 F CB -0.410 38.628 39.000 0.063 0.000 1.053 379 F HN 0.522 nan 8.300 nan 0.000 0.521 380 I N -0.542 120.170 120.570 0.237 0.000 2.163 380 I HA -0.265 3.902 4.170 -0.004 0.000 0.240 380 I C 2.647 178.844 176.117 0.134 0.000 1.081 380 I CA 1.208 62.598 61.300 0.150 0.000 1.353 380 I CB -0.481 37.584 38.000 0.108 0.000 1.054 380 I HN -0.040 nan 8.210 nan 0.000 0.407 381 R N 0.844 121.420 120.500 0.127 0.000 2.083 381 R HA -0.218 4.119 4.340 -0.004 0.000 0.237 381 R C 2.369 178.761 176.300 0.153 0.000 1.137 381 R CA 1.616 57.786 56.100 0.116 0.000 0.951 381 R CB -0.357 30.000 30.300 0.094 0.000 0.851 381 R HN 0.190 nan 8.270 nan 0.000 0.434 382 L N 1.364 122.701 121.223 0.191 0.000 2.012 382 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 382 L C 1.772 178.796 176.870 0.256 0.000 1.073 382 L CA 2.070 57.056 54.840 0.243 0.000 0.748 382 L CB -0.885 41.342 42.059 0.279 0.000 0.891 382 L HN 0.228 nan 8.230 nan 0.000 0.431 383 N N -1.166 117.658 118.700 0.206 0.000 2.142 383 N HA -0.237 4.500 4.740 -0.004 0.000 0.186 383 N C 1.908 177.499 175.510 0.135 0.000 1.023 383 N CA 1.171 54.328 53.050 0.178 0.000 0.852 383 N CB -0.154 38.406 38.487 0.121 0.000 0.998 383 N HN 0.396 nan 8.380 nan 0.000 0.424 384 Q N 0.340 120.206 119.800 0.110 0.000 2.135 384 Q HA -0.044 4.293 4.340 -0.004 0.000 0.204 384 Q C 1.825 177.875 176.000 0.082 0.000 0.981 384 Q CA 1.401 57.248 55.803 0.073 0.000 0.856 384 Q CB -0.321 28.456 28.738 0.065 0.000 0.902 384 Q HN 0.504 nan 8.270 nan 0.000 0.425 385 L N -0.790 120.526 121.223 0.154 0.000 2.056 385 L HA -0.096 4.241 4.340 -0.004 0.000 0.207 385 L C 2.362 179.374 176.870 0.237 0.000 1.078 385 L CA 0.964 55.952 54.840 0.246 0.000 0.749 385 L CB -0.777 41.473 42.059 0.318 0.000 0.901 385 L HN 0.272 nan 8.230 nan 0.000 0.433 386 A N 0.566 123.433 122.820 0.080 0.000 1.873 386 A HA -0.149 4.168 4.320 -0.004 0.000 0.215 386 A C 2.180 179.469 177.584 -0.492 0.000 1.186 386 A CA 1.270 53.029 52.037 -0.462 0.000 0.616 386 A CB -0.465 18.272 19.000 -0.437 0.000 0.823 386 A HN 0.278 nan 8.150 nan 0.000 0.442 387 I N 0.106 120.519 120.570 -0.263 0.000 2.226 387 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 387 I C 2.201 178.174 176.117 -0.241 0.000 1.100 387 I CA 1.607 62.740 61.300 -0.278 0.000 1.374 387 I CB -1.622 36.295 38.000 -0.138 0.000 1.057 387 I HN 0.473 nan 8.210 nan 0.000 0.413 388 E N -0.291 119.824 120.200 -0.141 0.000 2.150 388 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 388 E C 2.187 178.666 176.600 -0.201 0.000 0.985 388 E CA 0.626 56.943 56.400 -0.138 0.000 0.814 388 E CB -0.111 29.538 29.700 -0.085 0.000 0.752 388 E HN 0.555 nan 8.360 nan 0.000 0.466 389 H N 0.256 119.229 119.070 -0.162 0.000 2.326 389 H HA -0.097 4.457 4.556 -0.004 0.000 0.301 389 H C 2.310 177.468 175.328 -0.284 0.000 1.081 389 H CA 1.188 57.158 56.048 -0.129 0.000 1.334 389 H CB -0.002 29.764 29.762 0.006 0.000 1.385 389 H HN 0.131 nan 8.280 nan 0.000 0.504 390 L N 1.095 122.018 121.223 -0.499 0.000 2.056 390 L HA -0.106 4.232 4.340 -0.004 0.000 0.207 390 L C 2.051 178.739 176.870 -0.302 0.000 1.078 390 L CA 1.310 55.778 54.840 -0.619 0.000 0.749 390 L CB -0.643 40.768 42.059 -1.080 0.000 0.901 390 L HN 0.129 nan 8.230 nan 0.000 0.433 391 L N -0.254 120.824 121.223 -0.241 0.000 2.622 391 L HA 0.142 4.479 4.340 -0.004 0.000 0.233 391 L C 1.654 178.453 176.870 -0.120 0.000 1.156 391 L CA 0.613 55.358 54.840 -0.158 0.000 0.866 391 L CB -1.065 40.913 42.059 -0.135 0.000 0.980 391 L HN 0.600 nan 8.230 nan 0.000 0.448 392 G N -0.520 108.210 108.800 -0.117 0.000 2.162 392 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.260 392 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.260 392 G C 1.100 175.942 174.900 -0.098 0.000 0.976 392 G CA 0.687 45.736 45.100 -0.085 0.000 0.655 392 G HN 0.346 nan 8.290 nan 0.000 0.533 393 S N -0.415 115.211 115.700 -0.123 0.000 2.356 393 S HA 0.049 4.517 4.470 -0.004 0.000 0.223 393 S C 1.824 176.333 174.600 -0.150 0.000 1.032 393 S CA 1.481 59.610 58.200 -0.118 0.000 1.005 393 S CB -0.086 63.046 63.200 -0.113 0.000 0.867 393 S HN 0.649 nan 8.310 nan 0.000 0.449 394 R N 0.000 120.340 120.500 -0.266 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 394 R CB 0.000 29.896 30.300 -0.673 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535