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 1dwh_1_M DATA FIRST_RESID 3 DATA SEQUENCE EITCQENLPF TcGNTDALNS SSFSSDFIFG VASSAYQIEG TIGRGLNIWD DATA SEQUENCE GFTHRYPNKS GPDHGNGDTT CDSFSYWQKD IDVLDELNAT GYRFSIAWSR DATA SEQUENCE IIPRGKRSRG VNEKGIDYYH GLISGLIKKG ITPFVTLFHW DLPQTLQDEY DATA SEQUENCE EGFLDPQIID DFKDYADLCF EEFGDSVKYW LTINQLYSVP TRGYGSALDA DATA SEQUENCE PGRcSPTVDP ScYAGNSSTE PYIVAHHQLL AHAKVVDLYR KNYTHQGGKI DATA SEQUENCE GPTMITRWFL PYNDTDRHSI AATERMKEFF LGWFMGPLTN GTYPQIMIDT DATA SEQUENCE VGERLPSFSP EESNLVKGSY DFLGLNYYFT QYAQPSPNPV NSTNHTAMMD DATA SEQUENCE AGAKLTYINA SGHYIGPLFE KDKADSTDNI YYYPKGIYSV MDYFKNKYYN DATA SEQUENCE PLIYVTENGI STPGDENRNQ SMLDYTRIDY LcSHLCFLNK VIKEKDVNVK DATA SEQUENCE GYLAWALGDN YEFNKGFTVR FGLSYIDWNN VTDRDLKKSG QWYQTFISP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.573 176.600 -0.044 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 4 I N 2.680 123.217 120.570 -0.054 0.000 2.331 4 I HA 0.287 4.457 4.170 0.000 0.000 0.292 4 I C 0.179 176.232 176.117 -0.107 0.000 0.998 4 I CA -0.147 61.102 61.300 -0.085 0.000 1.267 4 I CB 1.691 39.633 38.000 -0.097 0.000 1.386 4 I HN 0.265 nan 8.210 nan 0.000 0.476 5 T N 5.069 119.550 114.554 -0.123 0.000 2.807 5 T HA 0.452 4.802 4.350 0.000 0.000 0.279 5 T C -0.714 173.851 174.700 -0.225 0.000 0.993 5 T CA -0.362 61.651 62.100 -0.145 0.000 0.970 5 T CB 1.017 69.833 68.868 -0.086 0.000 0.950 5 T HN 0.528 nan 8.240 nan 0.000 0.441 6 C N 2.984 122.064 119.300 -0.367 0.000 2.563 6 C HA 0.512 4.972 4.460 0.000 0.000 0.314 6 C C 0.198 175.022 174.990 -0.276 0.000 1.199 6 C CA -1.132 57.561 59.018 -0.541 0.000 1.564 6 C CB 1.336 28.173 27.740 -1.505 0.000 2.173 6 C HN 0.858 nan 8.230 nan 0.000 0.485 7 Q N 0.902 120.682 119.800 -0.033 0.000 2.293 7 Q HA 0.219 4.559 4.340 0.000 0.000 0.251 7 Q C 0.533 176.782 176.000 0.415 0.000 0.930 7 Q CA 0.134 56.039 55.803 0.169 0.000 0.893 7 Q CB 1.309 30.178 28.738 0.218 0.000 1.215 7 Q HN 0.689 nan 8.270 nan 0.000 0.425 8 E N 0.655 121.044 120.200 0.315 0.000 2.447 8 E HA 0.108 4.458 4.350 0.000 0.000 0.204 8 E C -0.313 176.434 176.600 0.245 0.000 0.977 8 E CA 0.154 56.753 56.400 0.333 0.000 0.950 8 E CB 0.658 30.484 29.700 0.210 0.000 0.975 8 E HN 0.475 nan 8.360 nan 0.000 0.496 9 N N 0.792 119.471 118.700 -0.034 0.000 2.262 9 N HA 0.308 5.048 4.740 0.000 0.000 0.295 9 N C -0.582 174.491 175.510 -0.729 0.000 1.161 9 N CA -0.541 52.379 53.050 -0.216 0.000 0.767 9 N CB 2.069 40.510 38.487 -0.078 0.000 1.499 9 N HN -0.085 nan 8.380 nan 0.000 0.476 10 L N 1.842 122.708 121.223 -0.596 0.000 2.483 10 L HA 0.163 4.503 4.340 0.000 0.000 0.276 10 L C -1.488 175.178 176.870 -0.341 0.000 1.213 10 L CA -0.962 53.542 54.840 -0.560 0.000 0.843 10 L CB -0.274 41.678 42.059 -0.177 0.000 1.107 10 L HN 0.328 nan 8.230 nan 0.000 0.487 11 P HA 0.332 nan 4.420 nan 0.000 0.281 11 P C -1.145 175.930 177.300 -0.375 0.000 1.249 11 P CA -0.389 62.557 63.100 -0.257 0.000 0.810 11 P CB 0.778 32.418 31.700 -0.100 0.000 1.008 12 F N 0.017 119.984 119.950 0.029 0.000 2.397 12 F HA 0.363 4.890 4.527 0.000 0.000 0.331 12 F C 1.621 177.423 175.800 0.002 0.000 1.090 12 F CA -0.136 57.878 58.000 0.022 0.000 1.065 12 F CB 1.460 40.481 39.000 0.035 0.000 1.184 12 F HN 0.320 nan 8.300 nan 0.000 0.499 13 T N -3.741 110.929 114.554 0.192 0.000 3.231 13 T HA 0.082 4.432 4.350 0.000 0.000 0.292 13 T C 0.789 175.552 174.700 0.105 0.000 1.001 13 T CA -0.084 62.081 62.100 0.108 0.000 0.920 13 T CB -1.049 67.856 68.868 0.062 0.000 1.140 13 T HN 0.759 nan 8.240 nan 0.000 0.525 14 c N 0.325 118.998 118.600 0.122 0.000 2.578 14 c HA 0.632 5.202 4.570 0.000 0.000 0.285 14 c C 2.323 176.471 174.090 0.096 0.000 1.297 14 c CA -0.250 56.139 56.329 0.100 0.000 1.690 14 c CB -1.723 40.824 42.510 0.062 0.000 1.773 14 c HN 0.575 nan 8.230 nan 0.000 0.594 15 G N 0.842 109.660 108.800 0.030 0.000 2.985 15 G HA2 -0.015 3.945 3.960 0.000 0.000 0.209 15 G HA3 -0.015 3.945 3.960 0.000 0.000 0.209 15 G C 0.484 175.538 174.900 0.257 0.000 1.165 15 G CA -0.069 45.014 45.100 -0.028 0.000 0.776 15 G HN 0.545 nan 8.290 nan 0.000 0.541 16 N N 1.502 120.332 118.700 0.216 0.000 2.415 16 N HA 0.055 4.795 4.740 0.000 0.000 0.246 16 N C 1.650 177.301 175.510 0.235 0.000 1.078 16 N CA 0.272 53.443 53.050 0.201 0.000 0.942 16 N CB 1.196 39.755 38.487 0.121 0.000 1.140 16 N HN 0.064 nan 8.380 nan 0.000 0.501 17 T N -0.135 114.569 114.554 0.251 0.000 3.155 17 T HA -0.037 4.313 4.350 0.000 0.000 0.264 17 T C 0.730 175.472 174.700 0.070 0.000 1.160 17 T CA 0.550 62.752 62.100 0.170 0.000 1.075 17 T CB 0.074 69.001 68.868 0.098 0.000 0.921 17 T HN 0.266 nan 8.240 nan 0.000 0.533 18 D N 1.748 122.189 120.400 0.069 0.000 2.219 18 D HA 0.115 4.755 4.640 0.000 0.000 0.205 18 D C 2.098 178.418 176.300 0.034 0.000 0.970 18 D CA 1.279 55.302 54.000 0.037 0.000 0.851 18 D CB -0.201 40.621 40.800 0.037 0.000 0.943 18 D HN 0.649 nan 8.370 nan 0.000 0.488 19 A N -0.661 122.195 122.820 0.060 0.000 2.108 19 A HA 0.294 4.614 4.320 0.000 0.000 0.206 19 A C 0.569 178.191 177.584 0.063 0.000 1.212 19 A CA -0.008 52.058 52.037 0.049 0.000 0.843 19 A CB 0.463 19.499 19.000 0.061 0.000 0.902 19 A HN 0.179 nan 8.150 nan 0.000 0.477 20 L N 1.072 122.369 121.223 0.122 0.000 2.476 20 L HA 0.636 4.976 4.340 0.000 0.000 0.269 20 L C -1.321 175.649 176.870 0.168 0.000 0.965 20 L CA -0.365 54.583 54.840 0.180 0.000 0.845 20 L CB 1.760 43.991 42.059 0.286 0.000 1.259 20 L HN 0.488 nan 8.230 nan 0.000 0.403 21 N N 0.715 119.355 118.700 -0.101 0.000 3.277 21 N HA 0.360 5.100 4.740 0.000 0.000 0.278 21 N C 0.180 175.102 175.510 -0.981 0.000 1.544 21 N CA -0.273 52.329 53.050 -0.747 0.000 0.869 21 N CB 0.601 38.829 38.487 -0.431 0.000 1.584 21 N HN 0.296 nan 8.380 nan 0.000 0.564 22 S N -1.047 113.859 115.700 -1.323 0.000 2.419 22 S HA -0.116 4.354 4.470 0.000 0.000 0.233 22 S C 1.219 175.765 174.600 -0.089 0.000 1.016 22 S CA 1.263 59.036 58.200 -0.712 0.000 0.974 22 S CB -0.825 62.024 63.200 -0.586 0.000 0.786 22 S HN 0.490 nan 8.310 nan 0.000 0.492 23 S N 1.713 117.326 115.700 -0.145 0.000 2.507 23 S HA 0.057 4.527 4.470 0.000 0.000 0.235 23 S C 1.849 176.448 174.600 -0.001 0.000 0.988 23 S CA 0.799 58.977 58.200 -0.036 0.000 0.944 23 S CB -0.422 62.739 63.200 -0.066 0.000 0.762 23 S HN 0.669 nan 8.310 nan 0.000 0.526 24 S N 0.828 116.531 115.700 0.005 0.000 2.453 24 S HA 0.142 4.612 4.470 0.000 0.000 0.231 24 S C 0.347 174.855 174.600 -0.153 0.000 1.005 24 S CA 0.646 58.806 58.200 -0.066 0.000 0.949 24 S CB -0.080 63.068 63.200 -0.087 0.000 0.774 24 S HN 0.372 nan 8.310 nan 0.000 0.510 25 F N 1.421 121.322 119.950 -0.082 0.000 2.457 25 F HA 0.430 4.957 4.527 0.000 0.000 0.330 25 F C 1.062 176.843 175.800 -0.032 0.000 1.069 25 F CA -1.186 56.736 58.000 -0.130 0.000 1.009 25 F CB 0.350 39.163 39.000 -0.312 0.000 1.276 25 F HN -0.214 nan 8.300 nan 0.000 0.492 26 S N 0.139 115.960 115.700 0.202 0.000 2.566 26 S HA -0.000 4.470 4.470 0.000 0.000 0.280 26 S C 1.241 175.970 174.600 0.216 0.000 1.343 26 S CA 0.057 58.367 58.200 0.183 0.000 1.036 26 S CB 0.780 64.093 63.200 0.188 0.000 0.866 26 S HN 0.731 nan 8.310 nan 0.000 0.526 27 S N 1.442 117.228 115.700 0.144 0.000 2.400 27 S HA -0.193 4.277 4.470 0.000 0.000 0.232 27 S C 1.227 175.918 174.600 0.152 0.000 1.025 27 S CA 1.344 59.623 58.200 0.132 0.000 0.993 27 S CB -0.521 62.731 63.200 0.086 0.000 0.808 27 S HN 0.881 nan 8.310 nan 0.000 0.478 28 D N 0.187 120.679 120.400 0.152 0.000 2.349 28 D HA 0.043 4.683 4.640 0.000 0.000 0.224 28 D C 0.218 176.596 176.300 0.130 0.000 1.029 28 D CA -0.484 53.591 54.000 0.125 0.000 0.879 28 D CB -0.783 40.077 40.800 0.099 0.000 0.906 28 D HN 0.440 nan 8.370 nan 0.000 0.528 29 F N 1.446 121.399 119.950 0.005 0.000 2.572 29 F HA 0.139 4.666 4.527 0.000 0.000 0.370 29 F C 0.575 176.229 175.800 -0.244 0.000 1.103 29 F CA -0.512 57.410 58.000 -0.129 0.000 1.286 29 F CB 0.442 39.359 39.000 -0.137 0.000 1.105 29 F HN -0.196 nan 8.300 nan 0.000 0.583 30 I N 6.801 127.050 120.570 -0.534 0.000 2.365 30 I HA 0.174 4.344 4.170 0.000 0.000 0.291 30 I C -0.606 175.227 176.117 -0.473 0.000 1.004 30 I CA -0.311 60.795 61.300 -0.324 0.000 1.311 30 I CB 0.664 38.530 38.000 -0.223 0.000 1.401 30 I HN 0.414 nan 8.210 nan 0.000 0.491 31 F N 3.354 123.366 119.950 0.103 0.000 2.507 31 F HA 0.737 5.264 4.527 0.000 0.000 0.325 31 F C 0.657 176.522 175.800 0.108 0.000 1.116 31 F CA -0.318 57.790 58.000 0.180 0.000 0.930 31 F CB 2.186 41.270 39.000 0.139 0.000 1.146 31 F HN 0.577 nan 8.300 nan 0.000 0.447 32 G N 0.851 109.885 108.800 0.390 0.000 2.588 32 G HA2 0.629 4.589 3.960 0.000 0.000 0.281 32 G HA3 0.629 4.589 3.960 0.000 0.000 0.281 32 G C -1.649 173.458 174.900 0.345 0.000 1.223 32 G CA -0.115 45.162 45.100 0.296 0.000 0.871 32 G HN 0.902 nan 8.290 nan 0.000 0.492 33 V N -3.275 116.784 119.914 0.243 0.000 3.182 33 V HA 1.017 5.137 4.120 0.000 0.000 0.308 33 V C -0.184 176.034 176.094 0.207 0.000 1.240 33 V CA -0.434 61.972 62.300 0.178 0.000 1.063 33 V CB 1.166 33.081 31.823 0.153 0.000 1.076 33 V HN 2.281 nan 8.190 nan 0.000 0.446 34 A N 0.763 123.636 122.820 0.089 0.000 2.469 34 A HA 1.062 5.382 4.320 0.000 0.000 0.299 34 A C -0.280 177.177 177.584 -0.212 0.000 1.098 34 A CA 0.027 52.094 52.037 0.049 0.000 0.737 34 A CB 1.823 20.947 19.000 0.206 0.000 1.312 34 A HN 2.469 nan 8.150 nan 0.000 0.414 35 S N -0.473 115.152 115.700 -0.126 0.000 2.688 35 S HA 0.887 5.357 4.470 0.000 0.000 0.275 35 S C -0.539 174.081 174.600 0.034 0.000 1.175 35 S CA 0.134 58.197 58.200 -0.228 0.000 0.818 35 S CB 1.160 64.356 63.200 -0.007 0.000 1.157 35 S HN 2.343 nan 8.310 nan 0.000 0.482 36 S N -0.384 115.315 115.700 -0.001 0.000 2.588 36 S HA 0.802 5.272 4.470 0.000 0.000 0.275 36 S C 0.859 175.465 174.600 0.010 0.000 1.130 36 S CA -0.383 57.716 58.200 -0.168 0.000 0.855 36 S CB 1.091 63.755 63.200 -0.893 0.000 1.116 36 S HN 1.773 nan 8.310 nan 0.000 0.472 37 A N 1.021 123.903 122.820 0.104 0.000 1.898 37 A HA 0.031 4.351 4.320 0.000 0.000 0.216 37 A C 1.829 179.522 177.584 0.182 0.000 1.181 37 A CA 1.592 53.764 52.037 0.226 0.000 0.620 37 A CB -1.453 17.748 19.000 0.334 0.000 0.819 37 A HN 1.098 nan 8.150 nan 0.000 0.442 38 Y N 0.774 121.131 120.300 0.096 0.000 2.224 38 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 38 Y C 2.422 178.318 175.900 -0.006 0.000 1.146 38 Y CA 2.286 60.431 58.100 0.075 0.000 1.182 38 Y CB -0.284 38.255 38.460 0.132 0.000 0.983 38 Y HN 0.452 nan 8.280 nan 0.000 0.524 39 Q N -0.487 119.260 119.800 -0.089 0.000 2.297 39 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 39 Q C 1.967 177.950 176.000 -0.029 0.000 0.962 39 Q CA 1.661 57.389 55.803 -0.126 0.000 0.879 39 Q CB 0.065 28.719 28.738 -0.139 0.000 0.947 39 Q HN 0.788 nan 8.270 nan 0.000 0.462 40 I N -4.277 116.305 120.570 0.019 0.000 4.244 40 I HA 0.155 4.325 4.170 0.000 0.000 0.318 40 I C 1.426 177.614 176.117 0.118 0.000 1.282 40 I CA 0.091 61.453 61.300 0.102 0.000 1.276 40 I CB 0.274 38.353 38.000 0.132 0.000 1.183 40 I HN -0.112 nan 8.210 nan 0.000 0.431 41 E N 2.384 122.636 120.200 0.087 0.000 2.086 41 E HA 0.307 4.657 4.350 0.000 0.000 0.190 41 E C 0.993 177.629 176.600 0.059 0.000 0.975 41 E CA 0.775 57.241 56.400 0.109 0.000 0.813 41 E CB 0.033 29.793 29.700 0.099 0.000 0.768 41 E HN 0.628 nan 8.360 nan 0.000 0.457 42 G N 0.294 109.078 108.800 -0.026 0.000 2.699 42 G HA2 -0.242 3.719 3.960 0.000 0.000 0.686 42 G HA3 -0.242 3.719 3.960 0.000 0.000 0.686 42 G C 0.543 175.383 174.900 -0.100 0.000 1.301 42 G CA -0.114 44.948 45.100 -0.063 0.000 0.816 42 G HN 0.161 nan 8.290 nan 0.000 0.595 43 T N -0.849 113.647 114.554 -0.097 0.000 3.055 43 T HA 0.226 4.576 4.350 0.000 0.000 0.265 43 T C 1.816 176.401 174.700 -0.192 0.000 1.111 43 T CA 1.000 63.042 62.100 -0.096 0.000 1.118 43 T CB 0.069 68.907 68.868 -0.050 0.000 0.909 43 T HN 1.316 nan 8.240 nan 0.000 0.501 44 I N 2.130 122.537 120.570 -0.272 0.000 2.826 44 I HA 0.290 4.460 4.170 0.000 0.000 0.295 44 I C 1.409 177.118 176.117 -0.679 0.000 1.213 44 I CA 1.595 62.637 61.300 -0.430 0.000 1.436 44 I CB -0.109 37.611 38.000 -0.466 0.000 1.348 44 I HN 0.595 nan 8.210 nan 0.000 0.570 45 G N 5.917 114.426 108.800 -0.486 0.000 2.184 45 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 45 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 45 G C 0.155 174.914 174.900 -0.235 0.000 0.975 45 G CA 0.567 45.406 45.100 -0.434 0.000 0.642 45 G HN 0.949 nan 8.290 nan 0.000 0.536 46 R N -0.693 119.704 120.500 -0.173 0.000 2.867 46 R HA 0.755 5.095 4.340 0.000 0.000 0.268 46 R C 0.696 176.980 176.300 -0.027 0.000 1.014 46 R CA -0.444 55.626 56.100 -0.049 0.000 0.946 46 R CB 0.687 30.987 30.300 -0.000 0.000 1.208 46 R HN 0.592 nan 8.270 nan 0.000 0.477 47 G N 0.925 109.734 108.800 0.016 0.000 2.611 47 G HA2 0.342 4.302 3.960 0.000 0.000 0.273 47 G HA3 0.342 4.302 3.960 0.000 0.000 0.273 47 G C -0.455 174.448 174.900 0.004 0.000 1.305 47 G CA -1.058 44.043 45.100 0.001 0.000 1.010 47 G HN 0.365 nan 8.290 nan 0.000 0.509 48 L N 0.702 121.913 121.223 -0.021 0.000 2.325 48 L HA 0.371 4.711 4.340 0.000 0.000 0.279 48 L C 0.095 176.953 176.870 -0.019 0.000 1.054 48 L CA -0.893 53.934 54.840 -0.022 0.000 0.804 48 L CB 1.564 43.581 42.059 -0.070 0.000 1.200 48 L HN 0.800 nan 8.230 nan 0.000 0.436 49 N N 1.440 120.157 118.700 0.028 0.000 2.653 49 N HA 0.365 5.105 4.740 0.000 0.000 0.294 49 N C 0.513 176.031 175.510 0.012 0.000 1.305 49 N CA -0.974 52.095 53.050 0.032 0.000 0.827 49 N CB 0.821 39.384 38.487 0.128 0.000 1.415 49 N HN 0.604 nan 8.380 nan 0.000 0.546 50 I N -4.520 116.050 120.570 -0.001 0.000 2.830 50 I HA 0.170 4.340 4.170 0.000 0.000 0.263 50 I C 0.694 176.717 176.117 -0.156 0.000 1.230 50 I CA 0.492 61.740 61.300 -0.086 0.000 1.480 50 I CB -0.232 37.694 38.000 -0.124 0.000 1.095 50 I HN 0.427 nan 8.210 nan 0.000 0.455 51 W N 2.320 123.549 121.300 -0.118 0.000 2.476 51 W HA -0.058 4.602 4.660 0.000 0.000 0.281 51 W C 2.248 178.680 176.519 -0.146 0.000 1.230 51 W CA 1.034 58.220 57.345 -0.265 0.000 1.287 51 W CB -0.092 28.885 29.460 -0.804 0.000 1.108 51 W HN 0.158 nan 8.180 nan 0.000 0.567 52 D N -0.599 119.888 120.400 0.145 0.000 2.104 52 D HA -0.162 4.478 4.640 0.000 0.000 0.194 52 D C 2.334 178.666 176.300 0.053 0.000 0.994 52 D CA 1.899 55.989 54.000 0.149 0.000 0.830 52 D CB -1.138 39.666 40.800 0.006 0.000 0.959 52 D HN 0.268 nan 8.370 nan 0.000 0.452 53 G N 0.415 109.210 108.800 -0.008 0.000 2.446 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 53 G C 1.492 176.418 174.900 0.043 0.000 1.168 53 G CA 0.446 45.524 45.100 -0.036 0.000 0.771 53 G HN 0.228 nan 8.290 nan 0.000 0.551 54 F N 2.609 122.493 119.950 -0.111 0.000 2.113 54 F HA -0.105 4.422 4.527 0.000 0.000 0.297 54 F C 3.057 178.890 175.800 0.055 0.000 1.103 54 F CA 2.343 60.305 58.000 -0.064 0.000 1.248 54 F CB -0.648 38.107 39.000 -0.409 0.000 0.999 54 F HN 0.219 nan 8.300 nan 0.000 0.475 55 T N -2.732 111.923 114.554 0.168 0.000 2.915 55 T HA -0.192 4.158 4.350 0.000 0.000 0.269 55 T C 1.587 176.283 174.700 -0.006 0.000 1.071 55 T CA 1.906 64.074 62.100 0.115 0.000 1.132 55 T CB -0.774 68.291 68.868 0.328 0.000 0.878 55 T HN 0.408 nan 8.240 nan 0.000 0.479 56 H N 0.423 119.447 119.070 -0.077 0.000 2.431 56 H HA 0.375 4.931 4.556 0.000 0.000 0.295 56 H C 2.491 177.688 175.328 -0.219 0.000 1.038 56 H CA 1.005 56.987 56.048 -0.109 0.000 1.360 56 H CB -0.076 29.645 29.762 -0.068 0.000 1.433 56 H HN 0.289 nan 8.280 nan 0.000 0.536 57 R N -0.219 120.154 120.500 -0.212 0.000 2.119 57 R HA -0.031 4.309 4.340 0.000 0.000 0.222 57 R C -0.261 175.587 176.300 -0.753 0.000 1.088 57 R CA 0.877 56.658 56.100 -0.531 0.000 0.984 57 R CB 0.326 30.191 30.300 -0.726 0.000 0.884 57 R HN 0.243 nan 8.270 nan 0.000 0.447 58 Y N 0.041 120.143 120.300 -0.329 0.000 2.562 58 Y HA 0.345 4.895 4.550 0.000 0.000 0.363 58 Y C -1.920 173.710 175.900 -0.450 0.000 0.991 58 Y CA -2.715 55.133 58.100 -0.420 0.000 1.121 58 Y CB 1.474 39.556 38.460 -0.629 0.000 1.159 58 Y HN 0.092 nan 8.280 nan 0.000 0.651 59 P HA -0.179 nan 4.420 nan 0.000 0.218 59 P C 0.941 177.880 177.300 -0.601 0.000 1.149 59 P CA 1.585 64.406 63.100 -0.467 0.000 0.817 59 P CB 0.340 31.704 31.700 -0.560 0.000 0.785 60 N N 0.347 118.751 118.700 -0.494 0.000 2.512 60 N HA -0.132 4.608 4.740 0.000 0.000 0.183 60 N C 1.215 176.692 175.510 -0.055 0.000 1.073 60 N CA 1.032 53.950 53.050 -0.219 0.000 0.911 60 N CB -0.876 37.584 38.487 -0.045 0.000 0.964 60 N HN 0.196 nan 8.380 nan 0.000 0.447 61 K N -0.606 119.732 120.400 -0.104 0.000 2.379 61 K HA 0.157 4.477 4.320 0.000 0.000 0.194 61 K C 1.527 178.216 176.600 0.147 0.000 1.031 61 K CA 0.217 56.494 56.287 -0.016 0.000 1.037 61 K CB 0.206 32.592 32.500 -0.191 0.000 0.824 61 K HN 0.133 nan 8.250 nan 0.000 0.516 62 S N 0.254 116.019 115.700 0.107 0.000 2.406 62 S HA 0.039 4.509 4.470 0.000 0.000 0.228 62 S C 0.644 175.479 174.600 0.390 0.000 1.020 62 S CA 1.011 59.424 58.200 0.355 0.000 0.965 62 S CB 0.165 63.504 63.200 0.232 0.000 0.798 62 S HN 0.456 nan 8.310 nan 0.000 0.488 63 G N -0.506 108.445 108.800 0.252 0.000 2.340 63 G HA2 0.339 4.299 3.960 0.000 0.000 0.298 63 G HA3 0.339 4.299 3.960 0.000 0.000 0.298 63 G C -2.952 172.074 174.900 0.210 0.000 1.498 63 G CA -0.586 44.634 45.100 0.200 0.000 0.847 63 G HN -0.097 nan 8.290 nan 0.000 0.594 64 P HA 0.032 nan 4.420 nan 0.000 0.220 64 P C 1.100 178.474 177.300 0.124 0.000 1.148 64 P CA 1.609 64.794 63.100 0.141 0.000 0.803 64 P CB 0.181 31.930 31.700 0.083 0.000 0.782 65 D N -2.665 117.808 120.400 0.123 0.000 2.340 65 D HA -0.102 4.538 4.640 0.000 0.000 0.220 65 D C 0.175 176.564 176.300 0.148 0.000 1.039 65 D CA -0.128 53.917 54.000 0.075 0.000 0.866 65 D CB -1.494 39.367 40.800 0.103 0.000 0.913 65 D HN 0.328 nan 8.370 nan 0.000 0.523 66 H N -1.724 117.391 119.070 0.075 0.000 2.958 66 H HA -0.112 4.444 4.556 0.000 0.000 0.274 66 H C 0.926 176.307 175.328 0.087 0.000 1.184 66 H CA -0.189 55.895 56.048 0.060 0.000 1.143 66 H CB -1.478 28.291 29.762 0.012 0.000 1.297 66 H HN 0.393 nan 8.280 nan 0.000 0.356 67 G N 0.796 109.762 108.800 0.278 0.000 2.594 67 G HA2 0.334 4.294 3.960 0.000 0.000 0.243 67 G HA3 0.334 4.294 3.960 0.000 0.000 0.243 67 G C 0.338 175.387 174.900 0.247 0.000 1.229 67 G CA 0.308 45.602 45.100 0.323 0.000 0.843 67 G HN 0.532 nan 8.290 nan 0.000 0.578 68 N N -2.159 116.626 118.700 0.141 0.000 3.243 68 N HA 0.468 5.208 4.740 0.000 0.000 0.280 68 N C 0.482 175.790 175.510 -0.337 0.000 1.545 68 N CA -0.215 52.681 53.050 -0.256 0.000 0.854 68 N CB 0.739 39.224 38.487 -0.004 0.000 1.612 68 N HN 0.490 nan 8.380 nan 0.000 0.577 69 G N -1.277 107.181 108.800 -0.571 0.000 3.327 69 G HA2 0.018 3.978 3.960 0.000 0.000 0.240 69 G HA3 0.018 3.978 3.960 0.000 0.000 0.240 69 G C -0.088 174.634 174.900 -0.297 0.000 1.222 69 G CA -0.100 44.570 45.100 -0.716 0.000 0.871 69 G HN 0.559 nan 8.290 nan 0.000 0.525 70 D N 0.810 121.175 120.400 -0.059 0.000 2.104 70 D HA -0.108 4.532 4.640 0.000 0.000 0.194 70 D C 2.702 178.991 176.300 -0.019 0.000 0.994 70 D CA 2.094 56.099 54.000 0.009 0.000 0.830 70 D CB 0.150 40.997 40.800 0.078 0.000 0.959 70 D HN 0.481 nan 8.370 nan 0.000 0.452 71 T N -5.090 109.463 114.554 -0.002 0.000 3.075 71 T HA 0.134 4.484 4.350 0.000 0.000 0.251 71 T C 1.254 175.996 174.700 0.069 0.000 0.979 71 T CA 0.924 63.038 62.100 0.023 0.000 1.033 71 T CB 0.407 69.291 68.868 0.027 0.000 1.104 71 T HN 0.112 nan 8.240 nan 0.000 0.473 72 T N 1.307 115.911 114.554 0.084 0.000 13.670 72 T HA -0.367 3.983 4.350 0.000 0.000 0.415 72 T C 1.355 176.278 174.700 0.371 0.000 1.443 72 T CA 2.899 65.127 62.100 0.213 0.000 2.307 72 T CB -1.655 67.344 68.868 0.218 0.000 2.689 72 T HN 1.291 nan 8.240 nan 0.000 0.291 73 C N 1.164 120.729 119.300 0.443 0.000 2.576 73 C HA 0.484 4.944 4.460 0.000 0.000 0.267 73 C C 1.086 176.259 174.990 0.306 0.000 1.364 73 C CA 0.800 60.050 59.018 0.387 0.000 1.723 73 C CB -1.584 26.332 27.740 0.294 0.000 1.778 73 C HN 1.040 nan 8.230 nan 0.000 0.572 74 D N 1.094 121.646 120.400 0.252 0.000 2.697 74 D HA -0.161 4.479 4.640 0.000 0.000 0.238 74 D C 1.042 177.470 176.300 0.212 0.000 1.152 74 D CA 0.948 55.073 54.000 0.209 0.000 0.666 74 D CB -1.419 39.503 40.800 0.204 0.000 1.037 74 D HN 0.586 nan 8.370 nan 0.000 0.423 75 S N -0.756 115.082 115.700 0.230 0.000 2.515 75 S HA -0.069 4.401 4.470 0.000 0.000 0.231 75 S C 1.416 176.200 174.600 0.306 0.000 0.987 75 S CA 0.413 58.774 58.200 0.268 0.000 0.936 75 S CB -0.166 63.197 63.200 0.272 0.000 0.766 75 S HN 0.553 nan 8.310 nan 0.000 0.528 76 F N 2.742 122.713 119.950 0.035 0.000 2.095 76 F HA -0.175 4.352 4.527 0.000 0.000 0.298 76 F C 2.288 178.149 175.800 0.102 0.000 1.104 76 F CA 1.570 59.501 58.000 -0.114 0.000 1.232 76 F CB -0.505 38.335 39.000 -0.267 0.000 0.987 76 F HN 0.107 nan 8.300 nan 0.000 0.475 77 S N -1.678 113.921 115.700 -0.167 0.000 2.425 77 S HA -0.063 4.407 4.470 0.000 0.000 0.225 77 S C 0.638 174.941 174.600 -0.496 0.000 1.024 77 S CA 0.581 58.492 58.200 -0.482 0.000 0.951 77 S CB -0.306 62.344 63.200 -0.917 0.000 0.796 77 S HN 0.429 nan 8.310 nan 0.000 0.498 78 Y N 1.621 121.925 120.300 0.006 0.000 2.720 78 Y HA 0.237 4.787 4.550 0.000 0.000 0.277 78 Y C 1.341 177.154 175.900 -0.145 0.000 1.144 78 Y CA -1.888 56.133 58.100 -0.131 0.000 1.221 78 Y CB -1.033 37.383 38.460 -0.072 0.000 1.163 78 Y HN 0.442 nan 8.280 nan 0.000 0.537 79 W N -0.100 121.217 121.300 0.027 0.000 2.350 79 W HA -0.259 4.401 4.660 0.000 0.000 0.289 79 W C 1.382 177.860 176.519 -0.070 0.000 1.215 79 W CA 1.551 58.877 57.345 -0.033 0.000 1.236 79 W CB -0.868 28.512 29.460 -0.132 0.000 1.130 79 W HN 0.252 nan 8.180 nan 0.000 0.541 80 Q N 1.646 120.837 119.800 -1.015 0.000 2.167 80 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 80 Q C 2.094 177.876 176.000 -0.363 0.000 0.970 80 Q CA 1.958 57.261 55.803 -0.834 0.000 0.855 80 Q CB -0.309 27.806 28.738 -1.038 0.000 0.911 80 Q HN -0.013 nan 8.270 nan 0.000 0.438 81 K N 0.581 120.827 120.400 -0.258 0.000 2.211 81 K HA -0.096 4.224 4.320 0.000 0.000 0.203 81 K C 1.446 177.965 176.600 -0.134 0.000 1.050 81 K CA 1.171 57.358 56.287 -0.166 0.000 0.945 81 K CB -0.187 32.231 32.500 -0.137 0.000 0.732 81 K HN 0.357 nan 8.250 nan 0.000 0.451 82 D N 1.135 121.473 120.400 -0.104 0.000 2.097 82 D HA -0.075 4.565 4.640 0.000 0.000 0.197 82 D C 2.075 178.251 176.300 -0.207 0.000 0.984 82 D CA 0.772 54.691 54.000 -0.136 0.000 0.826 82 D CB -0.272 40.479 40.800 -0.083 0.000 0.973 82 D HN 0.143 nan 8.370 nan 0.000 0.460 83 I N 1.398 121.873 120.570 -0.158 0.000 2.194 83 I HA -0.274 3.896 4.170 0.000 0.000 0.246 83 I C 1.799 177.836 176.117 -0.132 0.000 1.093 83 I CA 1.181 62.399 61.300 -0.137 0.000 1.355 83 I CB -0.249 37.719 38.000 -0.053 0.000 1.046 83 I HN -0.098 nan 8.210 nan 0.000 0.413 84 D N 0.561 120.879 120.400 -0.136 0.000 2.123 84 D HA -0.136 4.504 4.640 0.000 0.000 0.196 84 D C 2.369 178.606 176.300 -0.106 0.000 0.992 84 D CA 1.093 55.024 54.000 -0.116 0.000 0.833 84 D CB -0.400 40.326 40.800 -0.124 0.000 0.954 84 D HN 0.159 nan 8.370 nan 0.000 0.455 85 V N 0.959 120.803 119.914 -0.117 0.000 2.295 85 V HA -0.226 3.894 4.120 0.000 0.000 0.246 85 V C 2.644 178.682 176.094 -0.094 0.000 1.049 85 V CA 1.205 63.446 62.300 -0.099 0.000 1.024 85 V CB -0.482 31.278 31.823 -0.106 0.000 0.648 85 V HN 0.177 nan 8.190 nan 0.000 0.447 86 L N -0.002 121.142 121.223 -0.133 0.000 2.046 86 L HA -0.213 4.127 4.340 0.000 0.000 0.208 86 L C 2.396 179.223 176.870 -0.072 0.000 1.077 86 L CA 1.991 56.764 54.840 -0.112 0.000 0.747 86 L CB -0.655 41.302 42.059 -0.170 0.000 0.896 86 L HN 0.386 nan 8.230 nan 0.000 0.432 87 D N 0.052 120.408 120.400 -0.073 0.000 2.117 87 D HA -0.192 4.448 4.640 0.000 0.000 0.197 87 D C 2.062 178.328 176.300 -0.055 0.000 0.987 87 D CA 1.220 55.187 54.000 -0.055 0.000 0.829 87 D CB 0.120 40.887 40.800 -0.055 0.000 0.961 87 D HN 0.300 nan 8.370 nan 0.000 0.460 88 E N -0.350 119.813 120.200 -0.060 0.000 2.118 88 E HA -0.139 4.212 4.350 0.000 0.000 0.195 88 E C 2.260 178.824 176.600 -0.059 0.000 0.992 88 E CA 0.574 56.941 56.400 -0.056 0.000 0.804 88 E CB -0.087 29.582 29.700 -0.052 0.000 0.741 88 E HN 0.368 nan 8.360 nan 0.000 0.458 89 L N 0.571 121.757 121.223 -0.062 0.000 2.362 89 L HA -0.077 4.263 4.340 0.000 0.000 0.219 89 L C 0.767 177.568 176.870 -0.116 0.000 1.134 89 L CA 0.112 54.899 54.840 -0.088 0.000 0.807 89 L CB -0.300 41.717 42.059 -0.070 0.000 0.927 89 L HN 0.216 nan 8.230 nan 0.000 0.447 90 N N -0.080 118.573 118.700 -0.079 0.000 2.725 90 N HA -0.173 4.567 4.740 0.000 0.000 0.249 90 N C 0.062 175.540 175.510 -0.053 0.000 1.103 90 N CA 0.693 53.705 53.050 -0.064 0.000 0.707 90 N CB -0.736 37.707 38.487 -0.073 0.000 1.043 90 N HN 0.382 nan 8.380 nan 0.000 0.553 91 A N -0.703 122.092 122.820 -0.042 0.000 2.445 91 A HA 0.416 4.736 4.320 0.000 0.000 0.242 91 A C 1.513 179.125 177.584 0.047 0.000 1.075 91 A CA 0.739 52.779 52.037 0.005 0.000 0.777 91 A CB 0.189 19.207 19.000 0.031 0.000 1.013 91 A HN 0.631 nan 8.150 nan 0.000 0.493 92 T N -0.818 113.788 114.554 0.087 0.000 3.023 92 T HA 0.481 4.831 4.350 0.000 0.000 0.253 92 T C 0.633 175.398 174.700 0.110 0.000 1.038 92 T CA 0.421 62.573 62.100 0.087 0.000 0.962 92 T CB 0.092 69.011 68.868 0.085 0.000 1.018 92 T HN 1.317 nan 8.240 nan 0.000 0.521 93 G N 0.048 108.926 108.800 0.130 0.000 2.659 93 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 93 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 93 G C -2.411 172.641 174.900 0.253 0.000 1.369 93 G CA -0.885 44.327 45.100 0.186 0.000 0.937 93 G HN 0.175 nan 8.290 nan 0.000 0.485 94 Y N 1.013 121.408 120.300 0.158 0.000 2.401 94 Y HA 0.633 5.183 4.550 0.000 0.000 0.330 94 Y C -0.456 175.566 175.900 0.204 0.000 1.071 94 Y CA -1.495 56.696 58.100 0.152 0.000 1.049 94 Y CB 1.777 40.346 38.460 0.181 0.000 1.239 94 Y HN 0.667 nan 8.280 nan 0.000 0.437 95 R N 6.964 127.383 120.500 -0.135 0.000 2.265 95 R HA 0.627 4.967 4.340 0.000 0.000 0.319 95 R C -1.585 174.413 176.300 -0.505 0.000 1.006 95 R CA -0.319 55.631 56.100 -0.250 0.000 0.880 95 R CB 0.472 30.705 30.300 -0.113 0.000 1.077 95 R HN 0.571 nan 8.270 nan 0.000 0.454 96 F N 0.853 120.491 119.950 -0.519 0.000 2.650 96 F HA 0.670 5.197 4.527 0.000 0.000 0.320 96 F C -1.027 174.696 175.800 -0.127 0.000 1.091 96 F CA -1.121 56.641 58.000 -0.397 0.000 0.962 96 F CB 1.399 40.120 39.000 -0.466 0.000 1.363 96 F HN 0.451 nan 8.300 nan 0.000 0.482 97 S N 0.875 116.664 115.700 0.149 0.000 2.607 97 S HA 0.751 5.221 4.470 0.000 0.000 0.303 97 S C -0.921 173.822 174.600 0.238 0.000 1.086 97 S CA -0.777 57.483 58.200 0.099 0.000 0.995 97 S CB 1.434 64.722 63.200 0.146 0.000 1.084 97 S HN 0.719 nan 8.310 nan 0.000 0.507 98 I N 2.096 122.709 120.570 0.072 0.000 2.342 98 I HA 0.417 4.587 4.170 0.000 0.000 0.291 98 I C 0.624 176.906 176.117 0.275 0.000 1.010 98 I CA -0.638 60.604 61.300 -0.097 0.000 1.308 98 I CB 1.287 39.127 38.000 -0.266 0.000 1.400 98 I HN 0.888 nan 8.210 nan 0.000 0.488 99 A N 7.058 130.122 122.820 0.407 0.000 2.396 99 A HA 0.007 4.327 4.320 0.000 0.000 0.279 99 A C 0.708 178.578 177.584 0.477 0.000 1.165 99 A CA -0.385 51.922 52.037 0.451 0.000 0.824 99 A CB -0.044 19.215 19.000 0.431 0.000 1.100 99 A HN 0.969 nan 8.150 nan 0.000 0.516 100 W N 3.355 124.749 121.300 0.156 0.000 2.321 100 W HA -0.268 4.392 4.660 0.000 0.000 0.306 100 W C 2.088 178.618 176.519 0.018 0.000 1.217 100 W CA 2.493 59.736 57.345 -0.170 0.000 1.257 100 W CB -0.863 28.299 29.460 -0.496 0.000 1.145 100 W HN 0.787 nan 8.180 nan 0.000 0.509 101 S N -0.132 115.754 115.700 0.310 0.000 2.474 101 S HA -0.167 4.303 4.470 0.000 0.000 0.235 101 S C 1.963 176.689 174.600 0.211 0.000 0.997 101 S CA 1.192 59.501 58.200 0.182 0.000 0.949 101 S CB -0.489 62.771 63.200 0.101 0.000 0.766 101 S HN 0.443 nan 8.310 nan 0.000 0.517 102 R N 1.256 121.932 120.500 0.294 0.000 2.127 102 R HA 0.196 4.536 4.340 0.000 0.000 0.217 102 R C 2.310 178.803 176.300 0.321 0.000 1.074 102 R CA 1.317 57.584 56.100 0.278 0.000 0.991 102 R CB -0.223 30.291 30.300 0.355 0.000 0.895 102 R HN 0.722 nan 8.270 nan 0.000 0.450 103 I N -2.717 118.097 120.570 0.407 0.000 3.265 103 I HA 0.251 4.421 4.170 0.000 0.000 0.282 103 I C 0.294 176.598 176.117 0.312 0.000 1.207 103 I CA 0.438 61.967 61.300 0.381 0.000 1.449 103 I CB 0.577 38.850 38.000 0.455 0.000 1.121 103 I HN -0.109 nan 8.210 nan 0.000 0.442 104 I N 2.100 122.882 120.570 0.353 0.000 2.782 104 I HA 0.327 4.497 4.170 0.000 0.000 0.279 104 I C -2.085 174.177 176.117 0.241 0.000 1.247 104 I CA -1.481 60.005 61.300 0.310 0.000 1.062 104 I CB 1.117 39.357 38.000 0.399 0.000 1.421 104 I HN -0.183 nan 8.210 nan 0.000 0.558 105 P HA -0.115 nan 4.420 nan 0.000 0.217 105 P C 1.151 178.471 177.300 0.032 0.000 1.148 105 P CA 1.386 64.534 63.100 0.081 0.000 0.828 105 P CB 0.093 31.830 31.700 0.062 0.000 0.783 106 R N -1.587 118.944 120.500 0.051 0.000 2.356 106 R HA 0.267 4.607 4.340 0.000 0.000 0.234 106 R C 1.575 177.884 176.300 0.015 0.000 0.929 106 R CA 0.574 56.686 56.100 0.020 0.000 1.084 106 R CB -0.418 29.904 30.300 0.036 0.000 1.105 106 R HN 0.177 nan 8.270 nan 0.000 0.515 107 G N 1.744 110.560 108.800 0.026 0.000 4.039 107 G HA2 -0.407 3.553 3.960 0.000 0.000 0.220 107 G HA3 -0.407 3.553 3.960 0.000 0.000 0.220 107 G C 0.200 175.275 174.900 0.290 0.000 1.391 107 G CA 0.331 45.426 45.100 -0.008 0.000 0.920 107 G HN 0.362 nan 8.290 nan 0.000 0.599 108 K N 1.618 122.132 120.400 0.189 0.000 2.258 108 K HA 0.522 4.842 4.320 0.000 0.000 0.284 108 K C 1.569 178.277 176.600 0.181 0.000 1.051 108 K CA -0.113 56.297 56.287 0.205 0.000 0.923 108 K CB 0.775 33.358 32.500 0.137 0.000 1.046 108 K HN 0.364 nan 8.250 nan 0.000 0.474 109 R N 2.064 122.672 120.500 0.181 0.000 2.105 109 R HA -0.150 4.190 4.340 0.000 0.000 0.239 109 R C 1.626 177.983 176.300 0.095 0.000 1.135 109 R CA 2.269 58.450 56.100 0.136 0.000 0.967 109 R CB -0.121 30.236 30.300 0.095 0.000 0.861 109 R HN 0.808 nan 8.270 nan 0.000 0.442 110 S N -0.069 115.679 115.700 0.080 0.000 2.469 110 S HA -0.105 4.365 4.470 0.000 0.000 0.238 110 S C 1.583 176.218 174.600 0.058 0.000 0.998 110 S CA 0.759 58.995 58.200 0.059 0.000 0.957 110 S CB -0.217 63.013 63.200 0.050 0.000 0.764 110 S HN 0.417 nan 8.310 nan 0.000 0.514 111 R N 1.474 122.015 120.500 0.070 0.000 2.323 111 R HA 0.353 4.693 4.340 0.000 0.000 0.198 111 R C 1.028 177.366 176.300 0.063 0.000 0.988 111 R CA 0.394 56.530 56.100 0.061 0.000 1.041 111 R CB -0.284 30.052 30.300 0.061 0.000 0.926 111 R HN 0.573 nan 8.270 nan 0.000 0.476 112 G N 0.157 109.001 108.800 0.073 0.000 2.539 112 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 112 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 112 G C -0.734 174.223 174.900 0.095 0.000 1.258 112 G CA -0.539 44.604 45.100 0.072 0.000 0.846 112 G HN 0.159 nan 8.290 nan 0.000 0.647 113 V N -1.398 118.572 119.914 0.093 0.000 2.994 113 V HA 0.904 5.024 4.120 0.000 0.000 0.318 113 V C 0.203 176.366 176.094 0.114 0.000 1.085 113 V CA -0.965 61.405 62.300 0.116 0.000 0.998 113 V CB 2.122 34.009 31.823 0.106 0.000 1.063 113 V HN 1.323 nan 8.190 nan 0.000 0.447 114 N N 1.494 120.279 118.700 0.141 0.000 2.500 114 N HA 0.218 4.958 4.740 0.000 0.000 0.236 114 N C 0.582 176.181 175.510 0.149 0.000 1.022 114 N CA -0.085 53.045 53.050 0.133 0.000 0.935 114 N CB 1.238 39.810 38.487 0.141 0.000 1.147 114 N HN 0.920 nan 8.380 nan 0.000 0.512 115 E N 2.788 123.063 120.200 0.126 0.000 2.118 115 E HA -0.127 4.223 4.350 0.000 0.000 0.195 115 E C 0.961 177.656 176.600 0.158 0.000 0.992 115 E CA 1.476 57.957 56.400 0.135 0.000 0.804 115 E CB 0.249 30.015 29.700 0.109 0.000 0.741 115 E HN 0.414 nan 8.360 nan 0.000 0.458 116 K N -0.583 119.902 120.400 0.143 0.000 2.148 116 K HA -0.002 4.318 4.320 0.000 0.000 0.204 116 K C 2.071 178.788 176.600 0.195 0.000 1.050 116 K CA 1.075 57.456 56.287 0.156 0.000 0.942 116 K CB -0.718 31.864 32.500 0.136 0.000 0.724 116 K HN 0.284 nan 8.250 nan 0.000 0.446 117 G N 1.809 110.731 108.800 0.202 0.000 2.418 117 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 117 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 117 G C 1.541 176.650 174.900 0.349 0.000 1.158 117 G CA 0.249 45.502 45.100 0.254 0.000 0.771 117 G HN 0.111 nan 8.290 nan 0.000 0.545 118 I N 1.769 122.544 120.570 0.342 0.000 2.208 118 I HA -0.120 4.050 4.170 0.000 0.000 0.245 118 I C 2.161 178.454 176.117 0.294 0.000 1.097 118 I CA 1.341 62.870 61.300 0.380 0.000 1.363 118 I CB -0.810 37.318 38.000 0.213 0.000 1.051 118 I HN 0.112 nan 8.210 nan 0.000 0.413 119 D N -0.179 120.379 120.400 0.263 0.000 2.144 119 D HA -0.235 4.405 4.640 0.000 0.000 0.199 119 D C 2.042 178.377 176.300 0.059 0.000 0.984 119 D CA 1.018 55.158 54.000 0.233 0.000 0.834 119 D CB -0.464 40.442 40.800 0.176 0.000 0.955 119 D HN 0.372 nan 8.370 nan 0.000 0.465 120 Y N 0.495 120.714 120.300 -0.135 0.000 2.128 120 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 120 Y C 1.886 177.446 175.900 -0.567 0.000 1.154 120 Y CA 1.619 59.455 58.100 -0.440 0.000 1.149 120 Y CB -0.612 37.582 38.460 -0.444 0.000 0.976 120 Y HN -0.024 nan 8.280 nan 0.000 0.505 121 Y N -0.874 119.265 120.300 -0.268 0.000 2.314 121 Y HA -0.170 4.380 4.550 0.000 0.000 0.293 121 Y C 2.722 178.389 175.900 -0.388 0.000 1.129 121 Y CA 1.462 59.258 58.100 -0.506 0.000 1.201 121 Y CB -0.793 37.312 38.460 -0.591 0.000 0.999 121 Y HN 0.240 nan 8.280 nan 0.000 0.541 122 H N -0.875 118.237 119.070 0.069 0.000 2.352 122 H HA -0.109 4.447 4.556 0.000 0.000 0.299 122 H C 2.417 177.655 175.328 -0.151 0.000 1.097 122 H CA 1.365 57.467 56.048 0.090 0.000 1.311 122 H CB -0.796 29.058 29.762 0.155 0.000 1.377 122 H HN 0.431 nan 8.280 nan 0.000 0.504 123 G N 0.707 109.365 108.800 -0.236 0.000 2.402 123 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 123 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 123 G C 1.890 176.392 174.900 -0.662 0.000 1.162 123 G CA 0.676 45.494 45.100 -0.471 0.000 0.777 123 G HN 0.317 nan 8.290 nan 0.000 0.539 124 L N 0.845 121.525 121.223 -0.905 0.000 2.017 124 L HA 0.032 4.372 4.340 0.000 0.000 0.208 124 L C 2.664 179.395 176.870 -0.232 0.000 1.073 124 L CA 1.485 55.949 54.840 -0.628 0.000 0.745 124 L CB -0.505 41.052 42.059 -0.837 0.000 0.894 124 L HN 0.264 nan 8.230 nan 0.000 0.432 125 I N -1.041 119.431 120.570 -0.163 0.000 2.179 125 I HA -0.306 3.864 4.170 0.000 0.000 0.242 125 I C 2.405 178.549 176.117 0.045 0.000 1.088 125 I CA 1.483 62.794 61.300 0.018 0.000 1.357 125 I CB -0.474 37.581 38.000 0.090 0.000 1.051 125 I HN 0.220 nan 8.210 nan 0.000 0.409 126 S N 0.622 116.341 115.700 0.032 0.000 2.382 126 S HA -0.130 4.340 4.470 0.000 0.000 0.228 126 S C 2.104 176.741 174.600 0.062 0.000 1.027 126 S CA 1.385 59.615 58.200 0.050 0.000 0.991 126 S CB -0.686 62.538 63.200 0.040 0.000 0.823 126 S HN 0.659 nan 8.310 nan 0.000 0.469 127 G N 1.473 110.321 108.800 0.080 0.000 2.408 127 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 127 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 127 G C 1.338 176.295 174.900 0.095 0.000 1.150 127 G CA 0.474 45.657 45.100 0.139 0.000 0.776 127 G HN 0.419 nan 8.290 nan 0.000 0.542 128 L N 0.038 121.313 121.223 0.086 0.000 2.017 128 L HA -0.018 4.322 4.340 0.000 0.000 0.208 128 L C 2.834 179.749 176.870 0.074 0.000 1.073 128 L CA 0.853 55.746 54.840 0.088 0.000 0.745 128 L CB -0.361 41.783 42.059 0.142 0.000 0.894 128 L HN 0.163 nan 8.230 nan 0.000 0.432 129 I N -0.317 120.295 120.570 0.070 0.000 2.286 129 I HA -0.292 3.878 4.170 0.000 0.000 0.248 129 I C 2.447 178.592 176.117 0.046 0.000 1.115 129 I CA 1.319 62.653 61.300 0.056 0.000 1.392 129 I CB -0.235 37.797 38.000 0.053 0.000 1.065 129 I HN 0.205 nan 8.210 nan 0.000 0.418 130 K N 0.500 120.927 120.400 0.046 0.000 2.209 130 K HA -0.131 4.189 4.320 0.000 0.000 0.204 130 K C 1.386 178.003 176.600 0.028 0.000 1.048 130 K CA 0.885 57.194 56.287 0.037 0.000 0.940 130 K CB 0.101 32.626 32.500 0.042 0.000 0.729 130 K HN 0.099 nan 8.250 nan 0.000 0.451 131 K N -0.496 119.922 120.400 0.029 0.000 2.397 131 K HA 0.101 4.421 4.320 0.000 0.000 0.202 131 K C 0.522 177.135 176.600 0.022 0.000 1.022 131 K CA 0.458 56.755 56.287 0.017 0.000 1.141 131 K CB 1.087 33.592 32.500 0.007 0.000 0.857 131 K HN 0.316 nan 8.250 nan 0.000 0.514 132 G N 1.946 110.765 108.800 0.031 0.000 2.160 132 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 132 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 132 G C 0.001 174.929 174.900 0.047 0.000 1.022 132 G CA -0.045 45.076 45.100 0.034 0.000 0.741 132 G HN 0.298 nan 8.290 nan 0.000 0.508 133 I N 1.137 121.742 120.570 0.060 0.000 2.354 133 I HA 0.334 4.504 4.170 0.000 0.000 0.292 133 I C 0.545 176.722 176.117 0.100 0.000 0.989 133 I CA -0.658 60.695 61.300 0.088 0.000 1.188 133 I CB 1.812 39.872 38.000 0.100 0.000 1.342 133 I HN -0.003 nan 8.210 nan 0.000 0.457 134 T N 7.814 122.429 114.554 0.102 0.000 2.761 134 T HA 0.248 4.598 4.350 0.000 0.000 0.296 134 T C -2.404 172.346 174.700 0.083 0.000 0.934 134 T CA -1.055 61.074 62.100 0.049 0.000 1.091 134 T CB 0.494 69.359 68.868 -0.005 0.000 0.896 134 T HN 0.257 nan 8.240 nan 0.000 0.515 135 P HA 0.346 nan 4.420 nan 0.000 0.275 135 P C -0.896 176.224 177.300 -0.299 0.000 1.227 135 P CA -0.465 62.634 63.100 -0.000 0.000 0.781 135 P CB 0.335 32.027 31.700 -0.013 0.000 0.906 136 F N 1.738 121.497 119.950 -0.318 0.000 2.382 136 F HA 0.306 4.833 4.527 0.000 0.000 0.361 136 F C -0.143 175.345 175.800 -0.519 0.000 1.109 136 F CA -0.714 57.068 58.000 -0.363 0.000 1.031 136 F CB 1.223 40.030 39.000 -0.323 0.000 1.234 136 F HN -0.063 nan 8.300 nan 0.000 0.445 137 V N 2.711 122.330 119.914 -0.492 0.000 2.357 137 V HA 0.353 4.473 4.120 0.000 0.000 0.284 137 V C -0.028 175.958 176.094 -0.178 0.000 1.018 137 V CA -0.753 61.140 62.300 -0.678 0.000 0.841 137 V CB 1.643 32.874 31.823 -0.986 0.000 0.991 137 V HN 0.692 nan 8.190 nan 0.000 0.437 138 T N 6.545 121.024 114.554 -0.125 0.000 2.761 138 T HA 0.337 4.687 4.350 0.000 0.000 0.296 138 T C 1.346 176.160 174.700 0.190 0.000 0.934 138 T CA -0.211 61.949 62.100 0.100 0.000 1.091 138 T CB 0.972 69.922 68.868 0.137 0.000 0.896 138 T HN 0.418 nan 8.240 nan 0.000 0.515 139 L N 1.985 123.389 121.223 0.301 0.000 2.093 139 L HA 0.168 4.508 4.340 0.000 0.000 0.208 139 L C 0.613 177.881 176.870 0.664 0.000 1.085 139 L CA 1.111 56.170 54.840 0.366 0.000 0.755 139 L CB 0.011 42.205 42.059 0.225 0.000 0.904 139 L HN 0.541 nan 8.230 nan 0.000 0.435 140 F N -0.884 119.334 119.950 0.446 0.000 2.771 140 F HA 0.285 4.812 4.527 0.000 0.000 0.365 140 F C -0.037 175.938 175.800 0.291 0.000 1.169 140 F CA -0.887 57.385 58.000 0.453 0.000 1.093 140 F CB 0.472 39.731 39.000 0.432 0.000 1.363 140 F HN -0.103 nan 8.300 nan 0.000 0.496 141 H N 6.311 125.210 119.070 -0.285 0.000 2.499 141 H HA 0.220 4.776 4.556 0.000 0.000 0.262 141 H C -0.447 174.544 175.328 -0.561 0.000 1.363 141 H CA 0.261 56.018 56.048 -0.485 0.000 1.072 141 H CB 0.029 29.632 29.762 -0.265 0.000 1.602 141 H HN 0.734 nan 8.280 nan 0.000 0.526 142 W N -0.241 120.378 121.300 -1.134 0.000 1.277 142 W HA -0.243 4.417 4.660 0.000 0.000 0.236 142 W C -0.062 176.310 176.519 -0.246 0.000 0.973 142 W CA 0.799 57.679 57.345 -0.774 0.000 0.390 142 W CB -1.963 27.289 29.460 -0.347 0.000 1.977 142 W HN 0.595 nan 8.180 nan 0.000 1.223 143 D N 1.616 122.060 120.400 0.072 0.000 2.713 143 D HA 0.348 4.988 4.640 0.000 0.000 0.229 143 D C 0.265 176.808 176.300 0.405 0.000 1.136 143 D CA -0.183 54.021 54.000 0.340 0.000 1.010 143 D CB -0.338 40.678 40.800 0.360 0.000 1.084 143 D HN 0.128 nan 8.370 nan 0.000 0.495 144 L N 1.395 122.901 121.223 0.473 0.000 2.410 144 L HA 0.276 4.616 4.340 0.000 0.000 0.273 144 L C -2.369 174.439 176.870 -0.103 0.000 1.152 144 L CA -1.476 53.509 54.840 0.241 0.000 0.855 144 L CB 0.423 42.629 42.059 0.246 0.000 1.129 144 L HN -0.042 nan 8.230 nan 0.000 0.463 145 P HA -0.065 nan 4.420 nan 0.000 0.261 145 P C -0.200 176.938 177.300 -0.271 0.000 1.173 145 P CA 0.287 63.171 63.100 -0.360 0.000 0.760 145 P CB 0.540 31.895 31.700 -0.575 0.000 0.783 146 Q N 3.395 123.089 119.800 -0.175 0.000 2.135 146 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 146 Q C 1.989 177.870 176.000 -0.199 0.000 0.981 146 Q CA 2.458 58.163 55.803 -0.162 0.000 0.856 146 Q CB -1.210 27.453 28.738 -0.126 0.000 0.902 146 Q HN 0.454 nan 8.270 nan 0.000 0.425 147 T N -0.499 113.935 114.554 -0.199 0.000 2.699 147 T HA -0.162 4.188 4.350 0.000 0.000 0.268 147 T C 1.558 176.082 174.700 -0.293 0.000 1.036 147 T CA 1.662 63.643 62.100 -0.199 0.000 1.147 147 T CB -0.214 68.562 68.868 -0.152 0.000 0.862 147 T HN 0.372 nan 8.240 nan 0.000 0.446 148 L N 0.245 121.229 121.223 -0.398 0.000 2.109 148 L HA -0.014 4.326 4.340 0.000 0.000 0.207 148 L C 2.895 179.339 176.870 -0.709 0.000 1.086 148 L CA 1.284 55.722 54.840 -0.670 0.000 0.760 148 L CB -0.597 41.081 42.059 -0.634 0.000 0.910 148 L HN 0.281 nan 8.230 nan 0.000 0.437 149 Q N 0.340 119.908 119.800 -0.387 0.000 2.124 149 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 149 Q C 1.692 177.577 176.000 -0.192 0.000 0.977 149 Q CA 1.647 57.313 55.803 -0.228 0.000 0.850 149 Q CB 0.018 28.682 28.738 -0.124 0.000 0.901 149 Q HN 0.377 nan 8.270 nan 0.000 0.429 150 D N -0.488 119.787 120.400 -0.209 0.000 2.194 150 D HA -0.085 4.555 4.640 0.000 0.000 0.204 150 D C 1.427 177.649 176.300 -0.130 0.000 0.964 150 D CA 0.735 54.647 54.000 -0.147 0.000 0.846 150 D CB 0.065 40.781 40.800 -0.140 0.000 0.962 150 D HN 0.428 nan 8.370 nan 0.000 0.490 151 E N -0.456 119.618 120.200 -0.210 0.000 2.047 151 E HA -0.146 4.204 4.350 0.000 0.000 0.191 151 E C 0.740 177.341 176.600 0.001 0.000 0.987 151 E CA 0.926 57.257 56.400 -0.116 0.000 0.799 151 E CB 0.099 29.724 29.700 -0.124 0.000 0.752 151 E HN 0.478 nan 8.360 nan 0.000 0.449 152 Y N -2.877 117.416 120.300 -0.011 0.000 2.888 152 Y HA 0.385 4.935 4.550 0.000 0.000 0.260 152 Y C -0.521 175.397 175.900 0.030 0.000 1.113 152 Y CA -0.587 57.514 58.100 0.001 0.000 1.237 152 Y CB -0.056 38.390 38.460 -0.024 0.000 1.307 152 Y HN -0.209 nan 8.280 nan 0.000 0.580 153 E N 0.990 121.219 120.200 0.047 0.000 2.513 153 E HA -0.189 4.161 4.350 0.000 0.000 0.257 153 E C 1.280 178.000 176.600 0.200 0.000 1.098 153 E CA 1.263 57.747 56.400 0.140 0.000 0.752 153 E CB -1.482 28.349 29.700 0.219 0.000 1.324 153 E HN 1.099 nan 8.360 nan 0.000 0.403 154 G N 0.157 108.966 108.800 0.015 0.000 2.611 154 G HA2 -0.408 3.552 3.960 0.000 0.000 0.301 154 G HA3 -0.408 3.552 3.960 0.000 0.000 0.301 154 G C 0.626 175.643 174.900 0.197 0.000 1.233 154 G CA 0.511 45.652 45.100 0.068 0.000 0.993 154 G HN 0.235 nan 8.290 nan 0.000 0.553 155 F N 0.416 120.457 119.950 0.152 0.000 2.641 155 F HA 0.168 4.695 4.527 0.000 0.000 0.298 155 F C 2.553 178.433 175.800 0.134 0.000 1.146 155 F CA 1.149 59.203 58.000 0.091 0.000 1.464 155 F CB -0.150 38.845 39.000 -0.009 0.000 1.101 155 F HN 0.247 nan 8.300 nan 0.000 0.585 156 L N -0.518 120.853 121.223 0.246 0.000 2.275 156 L HA -0.063 4.277 4.340 0.000 0.000 0.215 156 L C 0.706 177.765 176.870 0.314 0.000 1.119 156 L CA 1.483 56.445 54.840 0.204 0.000 0.790 156 L CB -0.380 41.806 42.059 0.211 0.000 0.919 156 L HN -0.032 nan 8.230 nan 0.000 0.443 157 D N -1.486 119.017 120.400 0.171 0.000 2.342 157 D HA 0.245 4.885 4.640 0.000 0.000 0.243 157 D C -2.010 173.986 176.300 -0.507 0.000 1.019 157 D CA -1.856 52.109 54.000 -0.059 0.000 0.864 157 D CB 2.442 43.234 40.800 -0.013 0.000 1.315 157 D HN -0.122 nan 8.370 nan 0.000 0.468 158 P HA -0.070 nan 4.420 nan 0.000 0.230 158 P C 0.944 177.969 177.300 -0.459 0.000 1.158 158 P CA 0.799 63.513 63.100 -0.645 0.000 0.769 158 P CB 0.409 31.909 31.700 -0.333 0.000 0.807 159 Q N -0.702 118.761 119.800 -0.562 0.000 2.297 159 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 159 Q C 1.992 177.651 176.000 -0.568 0.000 0.981 159 Q CA 0.718 56.115 55.803 -0.677 0.000 0.876 159 Q CB -0.679 27.351 28.738 -1.180 0.000 0.921 159 Q HN 0.189 nan 8.270 nan 0.000 0.446 160 I N 0.547 120.821 120.570 -0.493 0.000 2.335 160 I HA -0.268 3.902 4.170 0.000 0.000 0.251 160 I C 1.686 177.713 176.117 -0.151 0.000 1.129 160 I CA 1.218 62.357 61.300 -0.268 0.000 1.402 160 I CB -0.035 37.602 38.000 -0.604 0.000 1.069 160 I HN 0.183 nan 8.210 nan 0.000 0.424 161 I N 0.215 120.697 120.570 -0.148 0.000 2.142 161 I HA -0.309 3.861 4.170 0.000 0.000 0.240 161 I C 1.985 178.131 176.117 0.048 0.000 1.078 161 I CA 1.659 62.956 61.300 -0.004 0.000 1.343 161 I CB -0.604 37.385 38.000 -0.018 0.000 1.046 161 I HN 0.181 nan 8.210 nan 0.000 0.405 162 D N 0.495 120.892 120.400 -0.005 0.000 2.183 162 D HA -0.146 4.494 4.640 0.000 0.000 0.203 162 D C 1.794 178.133 176.300 0.065 0.000 0.969 162 D CA 1.031 55.040 54.000 0.014 0.000 0.842 162 D CB -0.300 40.492 40.800 -0.013 0.000 0.957 162 D HN 0.284 nan 8.370 nan 0.000 0.484 163 D N -0.294 120.184 120.400 0.129 0.000 2.117 163 D HA -0.124 4.516 4.640 0.000 0.000 0.198 163 D C 1.795 178.294 176.300 0.333 0.000 0.982 163 D CA 0.349 54.516 54.000 0.278 0.000 0.828 163 D CB -0.327 40.710 40.800 0.394 0.000 0.967 163 D HN 0.150 nan 8.370 nan 0.000 0.464 164 F N 2.094 122.115 119.950 0.118 0.000 2.134 164 F HA -0.117 4.410 4.527 0.000 0.000 0.299 164 F C 2.173 177.882 175.800 -0.152 0.000 1.097 164 F CA 1.280 59.232 58.000 -0.080 0.000 1.264 164 F CB -0.118 38.884 39.000 0.003 0.000 1.001 164 F HN -0.202 nan 8.300 nan 0.000 0.479 165 K N 0.043 120.362 120.400 -0.135 0.000 2.057 165 K HA -0.200 4.120 4.320 0.000 0.000 0.207 165 K C 1.722 178.155 176.600 -0.278 0.000 1.049 165 K CA 1.992 58.128 56.287 -0.252 0.000 0.931 165 K CB -0.323 32.127 32.500 -0.084 0.000 0.714 165 K HN 0.187 nan 8.250 nan 0.000 0.440 166 D N -0.395 119.919 120.400 -0.144 0.000 2.144 166 D HA -0.163 4.477 4.640 0.000 0.000 0.200 166 D C 1.685 177.865 176.300 -0.200 0.000 0.978 166 D CA 0.826 54.756 54.000 -0.116 0.000 0.833 166 D CB -0.293 40.505 40.800 -0.004 0.000 0.961 166 D HN 0.304 nan 8.370 nan 0.000 0.470 167 Y N 1.888 121.929 120.300 -0.430 0.000 2.114 167 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 167 Y C 2.220 177.676 175.900 -0.740 0.000 1.143 167 Y CA 1.685 59.401 58.100 -0.640 0.000 1.135 167 Y CB -0.620 37.111 38.460 -1.215 0.000 0.980 167 Y HN -0.063 nan 8.280 nan 0.000 0.499 168 A N 0.185 122.273 122.820 -1.220 0.000 1.902 168 A HA -0.227 4.093 4.320 0.000 0.000 0.217 168 A C 2.100 178.756 177.584 -1.547 0.000 1.181 168 A CA 1.966 53.043 52.037 -1.599 0.000 0.623 168 A CB -1.139 16.968 19.000 -1.490 0.000 0.818 168 A HN 0.633 nan 8.150 nan 0.000 0.443 169 D N -0.050 119.852 120.400 -0.831 0.000 2.123 169 D HA -0.174 4.466 4.640 0.000 0.000 0.196 169 D C 1.771 177.805 176.300 -0.443 0.000 0.992 169 D CA 1.563 55.296 54.000 -0.445 0.000 0.833 169 D CB -0.375 40.350 40.800 -0.124 0.000 0.954 169 D HN 0.283 nan 8.370 nan 0.000 0.455 170 L N 0.430 121.394 121.223 -0.432 0.000 2.046 170 L HA -0.115 4.225 4.340 0.000 0.000 0.208 170 L C 2.520 179.121 176.870 -0.450 0.000 1.077 170 L CA 1.597 56.241 54.840 -0.327 0.000 0.747 170 L CB -0.793 41.137 42.059 -0.214 0.000 0.896 170 L HN 0.168 nan 8.230 nan 0.000 0.432 171 C N -0.655 118.251 119.300 -0.657 0.000 2.429 171 C HA -0.150 4.310 4.460 0.000 0.000 0.277 171 C C 2.513 177.265 174.990 -0.398 0.000 1.262 171 C CA 0.560 59.294 59.018 -0.475 0.000 1.733 171 C CB -1.332 25.974 27.740 -0.723 0.000 2.010 171 C HN 0.568 nan 8.230 nan 0.000 0.483 172 F N 1.265 120.776 119.950 -0.732 0.000 2.134 172 F HA -0.096 4.431 4.527 0.000 0.000 0.299 172 F C 2.434 177.940 175.800 -0.490 0.000 1.097 172 F CA 1.488 59.004 58.000 -0.806 0.000 1.264 172 F CB -1.409 36.655 39.000 -1.559 0.000 1.001 172 F HN 0.378 nan 8.300 nan 0.000 0.479 173 E N 0.259 120.317 120.200 -0.237 0.000 2.058 173 E HA -0.207 4.143 4.350 0.000 0.000 0.194 173 E C 1.959 178.533 176.600 -0.043 0.000 0.997 173 E CA 1.532 57.949 56.400 0.029 0.000 0.801 173 E CB 0.041 29.762 29.700 0.036 0.000 0.746 173 E HN 0.299 nan 8.360 nan 0.000 0.450 174 E N -0.797 119.233 120.200 -0.282 0.000 2.170 174 E HA -0.071 4.279 4.350 0.000 0.000 0.191 174 E C 1.445 177.855 176.600 -0.317 0.000 0.981 174 E CA 0.741 56.865 56.400 -0.460 0.000 0.830 174 E CB 0.109 29.120 29.700 -1.149 0.000 0.775 174 E HN 0.356 nan 8.360 nan 0.000 0.470 175 F N -1.023 119.066 119.950 0.232 0.000 2.746 175 F HA 0.317 4.844 4.527 0.000 0.000 0.313 175 F C 2.046 178.043 175.800 0.328 0.000 1.095 175 F CA 0.052 58.222 58.000 0.283 0.000 1.224 175 F CB -0.193 38.972 39.000 0.276 0.000 1.060 175 F HN -0.040 nan 8.300 nan 0.000 0.584 176 G N -0.192 108.913 108.800 0.507 0.000 2.598 176 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 176 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 176 G C 1.243 176.305 174.900 0.271 0.000 1.131 176 G CA 0.602 46.005 45.100 0.504 0.000 0.785 176 G HN 0.139 nan 8.290 nan 0.000 0.539 177 D N 0.455 120.991 120.400 0.226 0.000 2.263 177 D HA -0.025 4.615 4.640 0.000 0.000 0.208 177 D C 2.308 178.682 176.300 0.123 0.000 0.971 177 D CA 0.957 55.050 54.000 0.155 0.000 0.867 177 D CB 0.304 41.193 40.800 0.149 0.000 0.929 177 D HN 0.302 nan 8.370 nan 0.000 0.492 178 S N -0.751 115.037 115.700 0.147 0.000 2.564 178 S HA 0.101 4.571 4.470 0.000 0.000 0.231 178 S C 0.767 175.373 174.600 0.010 0.000 1.067 178 S CA -0.305 57.948 58.200 0.089 0.000 0.908 178 S CB 1.421 64.697 63.200 0.128 0.000 0.809 178 S HN -0.070 nan 8.310 nan 0.000 0.491 179 V N 3.721 123.620 119.914 -0.026 0.000 2.461 179 V HA 0.313 4.433 4.120 0.000 0.000 0.275 179 V C 0.490 176.390 176.094 -0.323 0.000 1.047 179 V CA 0.024 62.135 62.300 -0.314 0.000 0.955 179 V CB 1.269 32.658 31.823 -0.723 0.000 0.988 179 V HN 0.177 nan 8.190 nan 0.000 0.471 180 K N 3.722 123.878 120.400 -0.408 0.000 2.402 180 K HA 0.266 4.586 4.320 0.000 0.000 0.204 180 K C -0.817 175.324 176.600 -0.765 0.000 1.056 180 K CA 0.207 56.232 56.287 -0.437 0.000 1.069 180 K CB 0.689 32.947 32.500 -0.404 0.000 0.888 180 K HN 0.634 nan 8.250 nan 0.000 0.546 181 Y N -0.385 119.513 120.300 -0.671 0.000 2.327 181 Y HA 0.302 4.852 4.550 0.000 0.000 0.325 181 Y C -0.903 174.681 175.900 -0.527 0.000 0.999 181 Y CA -1.008 56.729 58.100 -0.605 0.000 1.195 181 Y CB 1.150 38.864 38.460 -1.244 0.000 1.132 181 Y HN -0.103 nan 8.280 nan 0.000 0.455 182 W N 4.861 126.179 121.300 0.030 0.000 2.632 182 W HA 0.698 5.358 4.660 0.000 0.000 0.328 182 W C -1.325 175.243 176.519 0.082 0.000 1.044 182 W CA -0.779 56.550 57.345 -0.027 0.000 1.225 182 W CB 1.450 30.780 29.460 -0.217 0.000 1.396 182 W HN 0.119 nan 8.180 nan 0.000 0.499 183 L N 3.016 124.441 121.223 0.337 0.000 2.329 183 L HA 0.369 4.709 4.340 0.000 0.000 0.279 183 L C 1.237 178.259 176.870 0.255 0.000 1.014 183 L CA -0.365 54.613 54.840 0.230 0.000 0.814 183 L CB 1.159 43.331 42.059 0.190 0.000 1.257 183 L HN 0.725 nan 8.230 nan 0.000 0.424 184 T N 0.727 115.436 114.554 0.257 0.000 2.764 184 T HA 0.239 4.589 4.350 0.000 0.000 0.243 184 T C 0.808 175.771 174.700 0.439 0.000 1.065 184 T CA 0.448 62.785 62.100 0.395 0.000 1.219 184 T CB 0.063 69.232 68.868 0.502 0.000 0.918 184 T HN 0.316 nan 8.240 nan 0.000 0.409 185 I N 2.406 123.155 120.570 0.297 0.000 2.406 185 I HA 0.383 4.553 4.170 0.000 0.000 0.290 185 I C -0.540 175.598 176.117 0.034 0.000 0.999 185 I CA -0.982 60.449 61.300 0.218 0.000 1.124 185 I CB 1.661 39.721 38.000 0.100 0.000 1.289 185 I HN 0.236 nan 8.210 nan 0.000 0.441 186 N N 5.506 124.162 118.700 -0.073 0.000 2.483 186 N HA 0.028 4.768 4.740 0.000 0.000 0.264 186 N C -0.580 174.846 175.510 -0.139 0.000 1.197 186 N CA 0.414 53.276 53.050 -0.314 0.000 0.927 186 N CB 0.434 38.301 38.487 -1.034 0.000 1.065 186 N HN 0.491 nan 8.380 nan 0.000 0.461 187 Q N 1.965 121.669 119.800 -0.161 0.000 2.383 187 Q HA -0.227 4.113 4.340 0.000 0.000 0.359 187 Q C 0.617 176.495 176.000 -0.204 0.000 1.291 187 Q CA 0.124 55.862 55.803 -0.108 0.000 1.076 187 Q CB -0.903 27.860 28.738 0.043 0.000 1.193 187 Q HN 0.708 nan 8.270 nan 0.000 0.302 188 L N 0.546 121.488 121.223 -0.467 0.000 2.081 188 L HA -0.257 4.083 4.340 0.000 0.000 0.212 188 L C 2.011 178.269 176.870 -1.020 0.000 1.080 188 L CA 2.046 56.353 54.840 -0.889 0.000 0.754 188 L CB -0.448 40.715 42.059 -1.493 0.000 0.893 188 L HN 0.650 nan 8.230 nan 0.000 0.433 189 Y N 0.040 119.802 120.300 -0.897 0.000 2.352 189 Y HA -0.233 4.317 4.550 0.000 0.000 0.292 189 Y C 2.644 178.353 175.900 -0.318 0.000 1.136 189 Y CA 1.585 59.392 58.100 -0.488 0.000 1.227 189 Y CB 0.044 38.269 38.460 -0.392 0.000 0.991 189 Y HN 0.101 nan 8.280 nan 0.000 0.545 190 S N -0.807 114.771 115.700 -0.203 0.000 2.357 190 S HA -0.156 4.314 4.470 0.000 0.000 0.221 190 S C 2.057 176.351 174.600 -0.510 0.000 1.031 190 S CA 1.346 59.383 58.200 -0.272 0.000 0.982 190 S CB -0.635 62.423 63.200 -0.236 0.000 0.853 190 S HN 0.297 nan 8.310 nan 0.000 0.458 191 V N 3.013 122.561 119.914 -0.610 0.000 2.307 191 V HA -0.083 4.037 4.120 0.000 0.000 0.245 191 V C -0.812 175.127 176.094 -0.260 0.000 1.045 191 V CA 1.624 63.608 62.300 -0.527 0.000 1.024 191 V CB -1.780 29.758 31.823 -0.474 0.000 0.651 191 V HN 0.316 nan 8.190 nan 0.000 0.449 192 P HA -0.166 nan 4.420 nan 0.000 0.215 192 P C 1.957 179.160 177.300 -0.162 0.000 1.157 192 P CA 2.527 65.495 63.100 -0.221 0.000 0.874 192 P CB -0.276 31.234 31.700 -0.317 0.000 0.790 193 T N -3.151 111.232 114.554 -0.285 0.000 2.852 193 T HA 0.041 4.391 4.350 0.000 0.000 0.256 193 T C 1.883 176.482 174.700 -0.169 0.000 1.038 193 T CA 0.639 62.596 62.100 -0.239 0.000 1.141 193 T CB -0.549 68.075 68.868 -0.407 0.000 0.869 193 T HN 0.039 nan 8.240 nan 0.000 0.439 194 R N 0.715 121.091 120.500 -0.206 0.000 2.140 194 R HA 0.274 4.614 4.340 0.000 0.000 0.213 194 R C 2.876 179.010 176.300 -0.275 0.000 1.059 194 R CA 0.805 56.790 56.100 -0.193 0.000 1.000 194 R CB -0.363 29.820 30.300 -0.196 0.000 0.910 194 R HN 0.525 nan 8.270 nan 0.000 0.455 195 G N -0.726 107.882 108.800 -0.320 0.000 2.453 195 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 195 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 195 G C 0.656 175.261 174.900 -0.491 0.000 1.147 195 G CA 0.400 45.231 45.100 -0.448 0.000 0.802 195 G HN 0.260 nan 8.290 nan 0.000 0.535 196 Y N -0.621 119.529 120.300 -0.250 0.000 2.563 196 Y HA 0.352 4.902 4.550 0.000 0.000 0.250 196 Y C 2.103 177.897 175.900 -0.176 0.000 1.126 196 Y CA -0.129 57.854 58.100 -0.197 0.000 1.231 196 Y CB 1.024 39.390 38.460 -0.157 0.000 1.288 196 Y HN 0.166 nan 8.280 nan 0.000 0.537 197 G N -0.510 108.255 108.800 -0.059 0.000 2.797 197 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 197 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 197 G C 1.485 176.328 174.900 -0.096 0.000 1.236 197 G CA 0.645 45.693 45.100 -0.086 0.000 0.833 197 G HN 0.220 nan 8.290 nan 0.000 0.624 198 S N -0.089 115.555 115.700 -0.094 0.000 2.503 198 S HA 0.447 4.917 4.470 0.000 0.000 0.217 198 S C 1.655 176.200 174.600 -0.093 0.000 0.999 198 S CA 1.235 59.390 58.200 -0.074 0.000 0.914 198 S CB 0.323 63.502 63.200 -0.035 0.000 0.782 198 S HN 1.770 nan 8.310 nan 0.000 0.520 199 A N 0.693 123.426 122.820 -0.146 0.000 2.860 199 A HA -0.151 4.169 4.320 0.000 0.000 0.267 199 A C 1.058 178.594 177.584 -0.079 0.000 1.421 199 A CA 1.127 53.055 52.037 -0.181 0.000 0.831 199 A CB -2.662 16.224 19.000 -0.190 0.000 1.041 199 A HN 0.592 nan 8.150 nan 0.000 0.623 200 L N -1.189 120.000 121.223 -0.057 0.000 2.240 200 L HA 0.073 4.413 4.340 0.000 0.000 0.211 200 L C 0.600 177.505 176.870 0.060 0.000 1.106 200 L CA 0.899 55.779 54.840 0.067 0.000 0.793 200 L CB -0.127 41.975 42.059 0.072 0.000 0.927 200 L HN 0.473 nan 8.230 nan 0.000 0.446 201 D N -0.903 119.294 120.400 -0.339 0.000 2.423 201 D HA 0.477 5.117 4.640 0.000 0.000 0.235 201 D C -0.215 175.071 176.300 -1.690 0.000 1.011 201 D CA -0.396 53.156 54.000 -0.746 0.000 0.963 201 D CB 1.427 41.989 40.800 -0.396 0.000 1.349 201 D HN -0.038 nan 8.370 nan 0.000 0.508 202 A N 1.456 122.818 122.820 -2.431 0.000 2.531 202 A HA 0.260 4.580 4.320 0.000 0.000 0.236 202 A C -1.450 175.542 177.584 -0.988 0.000 1.062 202 A CA -0.433 50.470 52.037 -1.890 0.000 0.760 202 A CB 0.002 17.846 19.000 -1.927 0.000 0.995 202 A HN 0.453 nan 8.150 nan 0.000 0.501 203 P HA 0.103 nan 4.420 nan 0.000 0.245 203 P C 0.726 177.864 177.300 -0.269 0.000 1.206 203 P CA 1.107 63.924 63.100 -0.471 0.000 0.781 203 P CB 0.221 31.752 31.700 -0.283 0.000 0.994 204 G N 0.473 108.965 108.800 -0.515 0.000 2.270 204 G HA2 -0.202 3.758 3.960 0.000 0.000 0.224 204 G HA3 -0.202 3.758 3.960 0.000 0.000 0.224 204 G C -0.215 174.489 174.900 -0.327 0.000 1.079 204 G CA -0.610 44.339 45.100 -0.252 0.000 0.807 204 G HN 0.322 nan 8.290 nan 0.000 0.492 205 R N -0.666 119.529 120.500 -0.508 0.000 2.540 205 R HA 0.829 5.169 4.340 0.000 0.000 0.287 205 R C 0.603 176.714 176.300 -0.314 0.000 0.980 205 R CA 0.157 55.942 56.100 -0.525 0.000 0.966 205 R CB 1.555 31.510 30.300 -0.576 0.000 1.106 205 R HN 0.962 nan 8.270 nan 0.000 0.480 206 c N -1.624 116.832 118.600 -0.239 0.000 3.249 206 c HA 0.468 5.038 4.570 0.000 0.000 0.350 206 c C -0.316 173.709 174.090 -0.108 0.000 1.431 206 c CA -1.110 55.133 56.329 -0.143 0.000 1.209 206 c CB 1.150 43.580 42.510 -0.133 0.000 1.546 206 c HN 0.719 nan 8.230 nan 0.000 0.450 207 S N 2.078 117.737 115.700 -0.068 0.000 2.585 207 S HA 0.355 4.825 4.470 0.000 0.000 0.273 207 S C -1.647 172.925 174.600 -0.046 0.000 1.339 207 S CA -0.172 58.001 58.200 -0.045 0.000 1.028 207 S CB 1.019 64.207 63.200 -0.021 0.000 0.906 207 S HN 0.758 nan 8.310 nan 0.000 0.528 208 P HA -0.111 nan 4.420 nan 0.000 0.216 208 P C 1.545 178.833 177.300 -0.020 0.000 1.150 208 P CA 1.313 64.398 63.100 -0.026 0.000 0.837 208 P CB -0.210 31.481 31.700 -0.014 0.000 0.786 209 T N -4.763 109.782 114.554 -0.015 0.000 3.100 209 T HA 0.053 4.403 4.350 0.000 0.000 0.253 209 T C 1.642 176.332 174.700 -0.016 0.000 1.118 209 T CA 0.261 62.355 62.100 -0.011 0.000 1.058 209 T CB -1.058 67.807 68.868 -0.005 0.000 0.953 209 T HN -0.142 nan 8.240 nan 0.000 0.515 210 V N 1.319 121.218 119.914 -0.026 0.000 2.323 210 V HA 0.109 4.229 4.120 0.000 0.000 0.244 210 V C 0.754 176.827 176.094 -0.035 0.000 1.041 210 V CA 1.527 63.807 62.300 -0.033 0.000 1.025 210 V CB -0.287 31.508 31.823 -0.047 0.000 0.656 210 V HN 0.616 nan 8.190 nan 0.000 0.451 211 D N -1.873 118.501 120.400 -0.044 0.000 2.452 211 D HA 0.235 4.875 4.640 0.000 0.000 0.226 211 D C -2.461 173.815 176.300 -0.040 0.000 1.366 211 D CA -1.498 52.475 54.000 -0.044 0.000 0.986 211 D CB 1.993 42.752 40.800 -0.068 0.000 1.420 211 D HN -0.033 nan 8.370 nan 0.000 0.583 212 P HA -0.025 nan 4.420 nan 0.000 0.223 212 P C 1.020 178.327 177.300 0.011 0.000 1.144 212 P CA 0.665 63.763 63.100 -0.004 0.000 0.783 212 P CB 0.432 32.136 31.700 0.005 0.000 0.771 213 S N -1.721 113.983 115.700 0.006 0.000 2.489 213 S HA -0.031 4.439 4.470 0.000 0.000 0.228 213 S C 0.911 175.541 174.600 0.050 0.000 0.995 213 S CA 0.159 58.395 58.200 0.059 0.000 0.934 213 S CB -0.812 62.411 63.200 0.037 0.000 0.771 213 S HN 0.214 nan 8.310 nan 0.000 0.522 214 c N 2.556 121.122 118.600 -0.056 0.000 2.634 214 c HA 0.041 4.611 4.570 0.000 0.000 0.417 214 c C 1.913 176.028 174.090 0.042 0.000 1.334 214 c CA -0.515 55.755 56.329 -0.100 0.000 1.829 214 c CB -1.065 41.333 42.510 -0.188 0.000 2.665 214 c HN 0.730 nan 8.230 nan 0.000 0.614 215 Y N 1.221 121.554 120.300 0.055 0.000 2.457 215 Y HA 0.444 4.994 4.550 0.000 0.000 0.292 215 Y C 0.707 176.622 175.900 0.024 0.000 1.125 215 Y CA 0.672 58.812 58.100 0.067 0.000 1.254 215 Y CB -0.294 38.225 38.460 0.097 0.000 1.012 215 Y HN 0.777 nan 8.280 nan 0.000 0.555 216 A N -0.835 121.736 122.820 -0.416 0.000 2.515 216 A HA 0.737 5.057 4.320 0.000 0.000 0.292 216 A C -0.288 177.091 177.584 -0.342 0.000 1.065 216 A CA -0.304 51.555 52.037 -0.298 0.000 0.641 216 A CB 0.541 19.404 19.000 -0.228 0.000 1.306 216 A HN 1.144 nan 8.150 nan 0.000 0.441 217 G N -0.277 108.416 108.800 -0.179 0.000 2.347 217 G HA2 0.472 4.432 3.960 0.000 0.000 0.341 217 G HA3 0.472 4.432 3.960 0.000 0.000 0.341 217 G C -1.693 173.174 174.900 -0.055 0.000 1.287 217 G CA 0.012 45.039 45.100 -0.123 0.000 0.984 217 G HN 1.891 nan 8.290 nan 0.000 0.526 218 N N -0.635 118.052 118.700 -0.022 0.000 2.812 218 N HA 0.335 5.075 4.740 0.000 0.000 0.262 218 N C 0.679 176.194 175.510 0.008 0.000 1.241 218 N CA 0.174 53.223 53.050 -0.001 0.000 0.854 218 N CB 1.498 39.994 38.487 0.016 0.000 1.506 218 N HN 0.424 nan 8.380 nan 0.000 0.576 219 S N 0.608 116.301 115.700 -0.010 0.000 2.481 219 S HA -0.025 4.445 4.470 0.000 0.000 0.231 219 S C 1.488 176.075 174.600 -0.022 0.000 0.996 219 S CA 0.599 58.779 58.200 -0.033 0.000 0.942 219 S CB 0.223 63.386 63.200 -0.062 0.000 0.768 219 S HN 0.554 nan 8.310 nan 0.000 0.520 220 S N 0.916 116.651 115.700 0.059 0.000 2.446 220 S HA -0.026 4.444 4.470 0.000 0.000 0.225 220 S C 2.212 176.932 174.600 0.200 0.000 1.016 220 S CA 1.259 59.566 58.200 0.180 0.000 0.943 220 S CB -0.030 63.328 63.200 0.264 0.000 0.786 220 S HN 0.845 nan 8.310 nan 0.000 0.508 221 T N -0.423 114.206 114.554 0.126 0.000 3.056 221 T HA 0.246 4.596 4.350 0.000 0.000 0.243 221 T C 1.424 176.177 174.700 0.088 0.000 0.995 221 T CA -0.007 62.176 62.100 0.139 0.000 1.091 221 T CB -0.283 68.626 68.868 0.067 0.000 0.990 221 T HN 0.190 nan 8.240 nan 0.000 0.464 222 E N 2.256 122.474 120.200 0.030 0.000 2.110 222 E HA -0.032 4.318 4.350 0.000 0.000 0.193 222 E C -0.703 175.828 176.600 -0.114 0.000 0.988 222 E CA 1.178 57.566 56.400 -0.020 0.000 0.804 222 E CB -1.085 28.656 29.700 0.069 0.000 0.745 222 E HN 0.453 nan 8.360 nan 0.000 0.458 223 P HA -0.184 nan 4.420 nan 0.000 0.216 223 P C 0.764 177.985 177.300 -0.133 0.000 1.150 223 P CA 1.292 64.278 63.100 -0.189 0.000 0.843 223 P CB -0.094 31.450 31.700 -0.259 0.000 0.787 224 Y N -1.107 119.253 120.300 0.101 0.000 2.200 224 Y HA -0.091 4.460 4.550 0.000 0.000 0.290 224 Y C 2.350 178.236 175.900 -0.023 0.000 1.137 224 Y CA 0.794 58.954 58.100 0.100 0.000 1.163 224 Y CB -1.335 37.078 38.460 -0.079 0.000 0.988 224 Y HN -0.103 nan 8.280 nan 0.000 0.518 225 I N -1.084 119.483 120.570 -0.004 0.000 2.179 225 I HA -0.280 3.891 4.170 0.000 0.000 0.242 225 I C 2.150 178.091 176.117 -0.293 0.000 1.088 225 I CA 1.161 62.341 61.300 -0.200 0.000 1.357 225 I CB -0.630 37.270 38.000 -0.167 0.000 1.051 225 I HN 0.012 nan 8.210 nan 0.000 0.409 226 V N 0.990 120.757 119.914 -0.245 0.000 2.358 226 V HA -0.274 3.846 4.120 0.000 0.000 0.246 226 V C 2.718 178.760 176.094 -0.087 0.000 1.047 226 V CA 1.936 64.093 62.300 -0.237 0.000 1.035 226 V CB -0.999 30.455 31.823 -0.615 0.000 0.658 226 V HN 0.495 nan 8.190 nan 0.000 0.452 227 A N -0.623 122.160 122.820 -0.061 0.000 1.908 227 A HA -0.314 4.006 4.320 0.000 0.000 0.218 227 A C 2.095 179.799 177.584 0.202 0.000 1.181 227 A CA 2.396 54.442 52.037 0.014 0.000 0.627 227 A CB -0.838 18.034 19.000 -0.213 0.000 0.818 227 A HN 0.717 nan 8.150 nan 0.000 0.445 228 H N -0.954 118.172 119.070 0.093 0.000 2.321 228 H HA -0.135 4.421 4.556 0.000 0.000 0.300 228 H C 1.910 177.351 175.328 0.189 0.000 1.087 228 H CA 2.293 58.419 56.048 0.131 0.000 1.319 228 H CB -0.326 29.401 29.762 -0.058 0.000 1.379 228 H HN 0.765 nan 8.280 nan 0.000 0.501 229 H N -0.622 118.591 119.070 0.238 0.000 2.387 229 H HA -0.106 4.450 4.556 0.000 0.000 0.299 229 H C 2.291 177.782 175.328 0.271 0.000 1.090 229 H CA 0.914 57.086 56.048 0.206 0.000 1.332 229 H CB 0.199 30.079 29.762 0.198 0.000 1.386 229 H HN 0.503 nan 8.280 nan 0.000 0.516 230 Q N 0.568 120.581 119.800 0.355 0.000 2.061 230 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 230 Q C 2.383 178.527 176.000 0.241 0.000 0.984 230 Q CA 1.289 57.216 55.803 0.206 0.000 0.846 230 Q CB -0.071 28.616 28.738 -0.084 0.000 0.902 230 Q HN 0.487 nan 8.270 nan 0.000 0.421 231 L N 0.256 121.626 121.223 0.244 0.000 2.046 231 L HA -0.218 4.122 4.340 0.000 0.000 0.208 231 L C 2.319 179.357 176.870 0.279 0.000 1.077 231 L CA 0.971 55.970 54.840 0.266 0.000 0.747 231 L CB -0.347 41.885 42.059 0.288 0.000 0.896 231 L HN 0.255 nan 8.230 nan 0.000 0.432 232 L N -0.783 120.578 121.223 0.229 0.000 2.056 232 L HA -0.180 4.160 4.340 0.000 0.000 0.207 232 L C 2.841 179.839 176.870 0.214 0.000 1.078 232 L CA 1.121 56.077 54.840 0.194 0.000 0.749 232 L CB -0.746 41.408 42.059 0.159 0.000 0.901 232 L HN 0.240 nan 8.230 nan 0.000 0.433 233 A N -0.319 122.666 122.820 0.275 0.000 1.898 233 A HA -0.286 4.034 4.320 0.000 0.000 0.216 233 A C 2.121 179.964 177.584 0.431 0.000 1.181 233 A CA 1.845 54.091 52.037 0.347 0.000 0.620 233 A CB -0.875 18.344 19.000 0.366 0.000 0.819 233 A HN 0.569 nan 8.150 nan 0.000 0.442 234 H N 0.193 119.458 119.070 0.324 0.000 2.289 234 H HA -0.077 4.479 4.556 0.000 0.000 0.296 234 H C 2.045 177.492 175.328 0.199 0.000 1.091 234 H CA 2.515 58.737 56.048 0.290 0.000 1.274 234 H CB -0.312 29.558 29.762 0.179 0.000 1.364 234 H HN 0.366 nan 8.280 nan 0.000 0.490 235 A N 0.183 123.007 122.820 0.007 0.000 1.930 235 A HA -0.108 4.212 4.320 0.000 0.000 0.217 235 A C 2.314 179.863 177.584 -0.058 0.000 1.175 235 A CA 1.660 53.650 52.037 -0.078 0.000 0.627 235 A CB -0.527 18.522 19.000 0.082 0.000 0.815 235 A HN 0.454 nan 8.150 nan 0.000 0.443 236 K N -0.228 120.184 120.400 0.020 0.000 2.097 236 K HA -0.052 4.268 4.320 0.000 0.000 0.206 236 K C 1.627 178.219 176.600 -0.013 0.000 1.049 236 K CA 1.653 57.951 56.287 0.017 0.000 0.933 236 K CB -0.435 32.097 32.500 0.052 0.000 0.717 236 K HN 0.182 nan 8.250 nan 0.000 0.442 237 V N -0.179 119.715 119.914 -0.034 0.000 2.358 237 V HA -0.180 3.941 4.120 0.000 0.000 0.246 237 V C 2.134 178.214 176.094 -0.023 0.000 1.047 237 V CA 1.471 63.729 62.300 -0.069 0.000 1.035 237 V CB -0.118 31.587 31.823 -0.196 0.000 0.658 237 V HN 0.132 nan 8.190 nan 0.000 0.452 238 V N 0.572 120.407 119.914 -0.132 0.000 2.407 238 V HA -0.293 3.827 4.120 0.000 0.000 0.248 238 V C 2.254 178.338 176.094 -0.018 0.000 1.055 238 V CA 2.423 64.665 62.300 -0.097 0.000 1.049 238 V CB -0.655 31.046 31.823 -0.204 0.000 0.662 238 V HN 0.703 nan 8.190 nan 0.000 0.455 239 D N -0.161 120.220 120.400 -0.031 0.000 2.117 239 D HA -0.203 4.437 4.640 0.000 0.000 0.197 239 D C 2.013 178.314 176.300 0.001 0.000 0.987 239 D CA 1.329 55.318 54.000 -0.018 0.000 0.829 239 D CB -0.105 40.684 40.800 -0.020 0.000 0.961 239 D HN 0.288 nan 8.370 nan 0.000 0.460 240 L N -0.324 120.921 121.223 0.037 0.000 2.012 240 L HA -0.158 4.182 4.340 0.000 0.000 0.210 240 L C 2.062 179.007 176.870 0.125 0.000 1.073 240 L CA 1.718 56.613 54.840 0.091 0.000 0.748 240 L CB -1.175 40.971 42.059 0.144 0.000 0.891 240 L HN 0.207 nan 8.230 nan 0.000 0.431 241 Y N 0.552 120.802 120.300 -0.085 0.000 2.128 241 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 241 Y C 2.639 178.427 175.900 -0.186 0.000 1.154 241 Y CA 2.035 59.929 58.100 -0.344 0.000 1.149 241 Y CB -0.158 37.877 38.460 -0.708 0.000 0.976 241 Y HN 0.165 nan 8.280 nan 0.000 0.505 242 R N -0.196 120.226 120.500 -0.129 0.000 2.193 242 R HA -0.036 4.304 4.340 0.000 0.000 0.213 242 R C 1.998 178.200 176.300 -0.163 0.000 1.055 242 R CA 1.062 57.058 56.100 -0.172 0.000 0.995 242 R CB -0.036 30.231 30.300 -0.056 0.000 0.893 242 R HN 0.357 nan 8.270 nan 0.000 0.459 243 K N -0.245 120.080 120.400 -0.126 0.000 2.202 243 K HA 0.073 4.393 4.320 0.000 0.000 0.201 243 K C 1.127 177.630 176.600 -0.162 0.000 1.051 243 K CA 0.626 56.843 56.287 -0.118 0.000 0.977 243 K CB 0.266 32.718 32.500 -0.080 0.000 0.792 243 K HN 0.021 nan 8.250 nan 0.000 0.469 244 N N -0.692 117.883 118.700 -0.209 0.000 2.250 244 N HA 0.047 4.787 4.740 0.000 0.000 0.190 244 N C -0.035 175.084 175.510 -0.652 0.000 1.116 244 N CA 0.552 53.368 53.050 -0.391 0.000 0.881 244 N CB 0.625 38.867 38.487 -0.409 0.000 1.006 244 N HN 0.123 nan 8.380 nan 0.000 0.491 245 Y N -0.736 119.369 120.300 -0.324 0.000 2.719 245 Y HA 0.236 4.786 4.550 0.000 0.000 0.251 245 Y C 1.775 177.219 175.900 -0.761 0.000 1.159 245 Y CA -0.293 57.469 58.100 -0.563 0.000 1.166 245 Y CB 0.480 38.483 38.460 -0.762 0.000 1.219 245 Y HN -0.111 nan 8.280 nan 0.000 0.551 246 T N -0.280 114.048 114.554 -0.377 0.000 2.881 246 T HA -0.210 4.140 4.350 0.000 0.000 0.270 246 T C 2.018 176.583 174.700 -0.224 0.000 1.068 246 T CA 2.140 64.055 62.100 -0.309 0.000 1.131 246 T CB -0.237 68.525 68.868 -0.176 0.000 0.871 246 T HN 0.655 nan 8.240 nan 0.000 0.479 247 H N 0.237 119.212 119.070 -0.158 0.000 2.489 247 H HA 0.010 4.566 4.556 0.000 0.000 0.293 247 H C 1.814 177.107 175.328 -0.059 0.000 1.066 247 H CA 1.109 57.100 56.048 -0.095 0.000 1.305 247 H CB -0.494 29.218 29.762 -0.083 0.000 1.386 247 H HN 0.526 nan 8.280 nan 0.000 0.551 248 Q N 0.601 120.071 119.800 -0.549 0.000 2.378 248 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 248 Q C 1.136 177.056 176.000 -0.134 0.000 0.954 248 Q CA 0.464 56.095 55.803 -0.287 0.000 0.901 248 Q CB 0.277 28.864 28.738 -0.251 0.000 0.981 248 Q HN 0.775 nan 8.270 nan 0.000 0.483 249 G N 0.711 109.423 108.800 -0.147 0.000 2.221 249 G HA2 -0.243 3.718 3.960 0.000 0.000 0.265 249 G HA3 -0.243 3.718 3.960 0.000 0.000 0.265 249 G C 0.192 175.040 174.900 -0.087 0.000 1.041 249 G CA 0.081 45.125 45.100 -0.093 0.000 0.807 249 G HN 0.512 nan 8.290 nan 0.000 0.502 250 G N -1.225 107.558 108.800 -0.028 0.000 2.887 250 G HA2 0.762 4.722 3.960 0.000 0.000 0.277 250 G HA3 0.762 4.722 3.960 0.000 0.000 0.277 250 G C -0.420 174.554 174.900 0.124 0.000 1.346 250 G CA -0.805 44.291 45.100 -0.007 0.000 1.058 250 G HN 0.391 nan 8.290 nan 0.000 0.535 251 K N -0.894 119.535 120.400 0.049 0.000 2.435 251 K HA 0.635 4.955 4.320 0.000 0.000 0.251 251 K C -1.483 175.297 176.600 0.301 0.000 0.954 251 K CA -0.605 55.816 56.287 0.222 0.000 0.820 251 K CB 3.028 35.661 32.500 0.222 0.000 1.292 251 K HN 0.387 nan 8.250 nan 0.000 0.436 252 I N 0.101 120.812 120.570 0.236 0.000 2.769 252 I HA 0.688 4.858 4.170 0.000 0.000 0.298 252 I C -1.070 174.903 176.117 -0.240 0.000 1.128 252 I CA -0.254 61.045 61.300 -0.002 0.000 1.031 252 I CB 2.215 40.041 38.000 -0.290 0.000 1.235 252 I HN 0.769 nan 8.210 nan 0.000 0.423 253 G N 5.363 113.899 108.800 -0.440 0.000 2.623 253 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 253 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 253 G C -3.357 171.471 174.900 -0.119 0.000 1.437 253 G CA -0.878 43.982 45.100 -0.399 0.000 0.798 253 G HN 0.343 nan 8.290 nan 0.000 0.488 254 P HA 0.426 nan 4.420 nan 0.000 0.278 254 P C -0.520 176.708 177.300 -0.119 0.000 1.266 254 P CA -0.107 62.924 63.100 -0.115 0.000 0.807 254 P CB 1.471 32.937 31.700 -0.389 0.000 1.094 255 T N 1.870 116.361 114.554 -0.105 0.000 2.779 255 T HA 0.464 4.814 4.350 0.000 0.000 0.280 255 T C 0.155 174.764 174.700 -0.151 0.000 0.987 255 T CA -0.328 61.714 62.100 -0.097 0.000 0.966 255 T CB 0.245 69.060 68.868 -0.088 0.000 0.933 255 T HN 0.234 nan 8.240 nan 0.000 0.442 256 M N 3.072 122.603 119.600 -0.114 0.000 2.404 256 M HA 0.463 4.943 4.480 0.000 0.000 0.338 256 M C -0.266 176.009 176.300 -0.041 0.000 1.150 256 M CA -1.140 54.105 55.300 -0.091 0.000 1.016 256 M CB 1.606 34.214 32.600 0.012 0.000 1.672 256 M HN 0.514 nan 8.290 nan 0.000 0.448 257 I N 3.432 123.984 120.570 -0.029 0.000 2.396 257 I HA 0.215 4.385 4.170 0.000 0.000 0.289 257 I C 0.197 176.450 176.117 0.226 0.000 1.056 257 I CA 0.418 61.759 61.300 0.068 0.000 1.365 257 I CB 0.691 38.740 38.000 0.081 0.000 1.407 257 I HN 0.759 nan 8.210 nan 0.000 0.509 258 T N 5.593 120.307 114.554 0.268 0.000 2.918 258 T HA 0.765 5.115 4.350 0.000 0.000 0.286 258 T C -0.114 174.778 174.700 0.319 0.000 1.026 258 T CA -0.866 61.496 62.100 0.437 0.000 1.031 258 T CB 1.405 70.494 68.868 0.369 0.000 1.046 258 T HN 0.676 nan 8.240 nan 0.000 0.479 259 R N 0.497 121.129 120.500 0.220 0.000 2.808 259 R HA 0.429 4.769 4.340 0.000 0.000 0.272 259 R C -1.123 175.146 176.300 -0.052 0.000 0.995 259 R CA -0.948 55.057 56.100 -0.158 0.000 0.917 259 R CB 2.213 31.979 30.300 -0.892 0.000 1.217 259 R HN 0.760 nan 8.270 nan 0.000 0.471 260 W N 2.244 123.403 121.300 -0.235 0.000 2.332 260 W HA 0.478 5.138 4.660 0.000 0.000 0.351 260 W C -1.284 174.746 176.519 -0.815 0.000 1.195 260 W CA -0.381 56.773 57.345 -0.318 0.000 1.334 260 W CB 1.099 30.561 29.460 0.004 0.000 1.206 260 W HN 0.364 nan 8.180 nan 0.000 0.637 261 F N 2.804 122.279 119.950 -0.792 0.000 2.569 261 F HA 0.498 5.025 4.527 0.000 0.000 0.312 261 F C -0.384 174.983 175.800 -0.721 0.000 1.109 261 F CA -0.736 56.890 58.000 -0.625 0.000 0.919 261 F CB 1.320 40.016 39.000 -0.508 0.000 1.211 261 F HN -0.073 nan 8.300 nan 0.000 0.446 262 L N 3.445 124.552 121.223 -0.193 0.000 2.354 262 L HA 0.643 4.983 4.340 0.000 0.000 0.264 262 L C -2.608 174.349 176.870 0.145 0.000 1.008 262 L CA -2.380 52.434 54.840 -0.042 0.000 0.819 262 L CB 2.706 44.763 42.059 -0.004 0.000 1.339 262 L HN 0.288 nan 8.230 nan 0.000 0.420 263 P HA 0.009 nan 4.420 nan 0.000 0.276 263 P C -0.101 177.318 177.300 0.198 0.000 1.235 263 P CA -0.086 63.100 63.100 0.144 0.000 0.772 263 P CB 0.381 32.123 31.700 0.071 0.000 0.871 264 Y N 3.481 123.799 120.300 0.030 0.000 2.256 264 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 264 Y C 0.451 176.232 175.900 -0.197 0.000 1.155 264 Y CA 1.569 59.581 58.100 -0.147 0.000 1.203 264 Y CB 0.141 38.550 38.460 -0.085 0.000 0.980 264 Y HN 0.262 nan 8.280 nan 0.000 0.530 265 N N 0.661 119.317 118.700 -0.073 0.000 2.549 265 N HA 0.071 4.811 4.740 0.000 0.000 0.281 265 N C -0.820 174.660 175.510 -0.049 0.000 1.084 265 N CA -0.035 52.928 53.050 -0.144 0.000 0.862 265 N CB 0.800 39.230 38.487 -0.096 0.000 1.333 265 N HN 0.326 nan 8.380 nan 0.000 0.523 266 D N 1.212 121.575 120.400 -0.061 0.000 2.352 266 D HA -0.054 4.586 4.640 0.000 0.000 0.232 266 D C 0.933 177.224 176.300 -0.016 0.000 1.055 266 D CA 0.492 54.484 54.000 -0.014 0.000 0.891 266 D CB -0.142 40.660 40.800 0.004 0.000 0.897 266 D HN 0.493 nan 8.370 nan 0.000 0.529 267 T N -3.977 110.560 114.554 -0.029 0.000 3.084 267 T HA 0.108 4.458 4.350 0.000 0.000 0.270 267 T C -0.054 174.633 174.700 -0.022 0.000 1.008 267 T CA -0.627 61.459 62.100 -0.024 0.000 0.900 267 T CB 0.030 68.881 68.868 -0.028 0.000 1.084 267 T HN -0.035 nan 8.240 nan 0.000 0.538 268 D N 1.888 122.281 120.400 -0.012 0.000 2.349 268 D HA 0.263 4.903 4.640 0.000 0.000 0.232 268 D C 1.565 177.846 176.300 -0.030 0.000 1.071 268 D CA -1.017 52.983 54.000 -0.000 0.000 0.832 268 D CB 1.432 42.263 40.800 0.052 0.000 1.086 268 D HN 0.316 nan 8.370 nan 0.000 0.504 269 R N 3.660 124.089 120.500 -0.119 0.000 2.127 269 R HA -0.177 4.163 4.340 0.000 0.000 0.238 269 R C 0.896 177.089 176.300 -0.179 0.000 1.134 269 R CA 1.089 57.083 56.100 -0.177 0.000 0.975 269 R CB -0.542 29.602 30.300 -0.260 0.000 0.865 269 R HN 0.514 nan 8.270 nan 0.000 0.447 270 H N 0.532 119.603 119.070 0.002 0.000 2.389 270 H HA 0.074 4.630 4.556 0.000 0.000 0.299 270 H C 2.113 177.439 175.328 -0.004 0.000 1.081 270 H CA 1.548 57.594 56.048 -0.004 0.000 1.345 270 H CB 0.009 29.767 29.762 -0.007 0.000 1.393 270 H HN 0.266 nan 8.280 nan 0.000 0.520 271 S N 0.450 116.225 115.700 0.126 0.000 2.383 271 S HA -0.044 4.426 4.470 0.000 0.000 0.227 271 S C 2.391 177.017 174.600 0.045 0.000 1.026 271 S CA 0.452 58.704 58.200 0.087 0.000 0.981 271 S CB -0.120 63.150 63.200 0.118 0.000 0.818 271 S HN 0.231 nan 8.310 nan 0.000 0.472 272 I N 1.644 122.229 120.570 0.025 0.000 2.208 272 I HA -0.238 3.932 4.170 0.000 0.000 0.245 272 I C 2.627 178.742 176.117 -0.003 0.000 1.097 272 I CA 1.187 62.491 61.300 0.006 0.000 1.363 272 I CB -0.421 37.577 38.000 -0.002 0.000 1.051 272 I HN 0.261 nan 8.210 nan 0.000 0.413 273 A N 0.624 123.444 122.820 0.000 0.000 1.898 273 A HA -0.125 4.195 4.320 0.000 0.000 0.216 273 A C 2.540 180.120 177.584 -0.007 0.000 1.181 273 A CA 1.720 53.760 52.037 0.005 0.000 0.620 273 A CB -0.819 18.193 19.000 0.019 0.000 0.819 273 A HN 0.424 nan 8.150 nan 0.000 0.442 274 A N -0.950 121.863 122.820 -0.012 0.000 1.933 274 A HA -0.077 4.243 4.320 0.000 0.000 0.218 274 A C 2.273 179.794 177.584 -0.105 0.000 1.175 274 A CA 2.250 54.253 52.037 -0.057 0.000 0.628 274 A CB -1.177 17.791 19.000 -0.053 0.000 0.814 274 A HN 0.432 nan 8.150 nan 0.000 0.444 275 T N -0.036 114.467 114.554 -0.084 0.000 2.777 275 T HA -0.099 4.251 4.350 0.000 0.000 0.266 275 T C 1.794 176.395 174.700 -0.165 0.000 1.040 275 T CA 1.476 63.497 62.100 -0.131 0.000 1.141 275 T CB -0.190 68.633 68.868 -0.076 0.000 0.868 275 T HN 0.464 nan 8.240 nan 0.000 0.444 276 E N 1.206 121.354 120.200 -0.086 0.000 2.107 276 E HA 0.006 4.356 4.350 0.000 0.000 0.191 276 E C 2.425 179.020 176.600 -0.008 0.000 0.982 276 E CA 0.683 57.057 56.400 -0.045 0.000 0.809 276 E CB -0.223 29.480 29.700 0.006 0.000 0.756 276 E HN 0.451 nan 8.360 nan 0.000 0.459 277 R N -0.041 120.459 120.500 0.001 0.000 2.081 277 R HA -0.041 4.299 4.340 0.000 0.000 0.235 277 R C 2.312 178.664 176.300 0.085 0.000 1.131 277 R CA 1.093 57.255 56.100 0.102 0.000 0.960 277 R CB -0.186 30.150 30.300 0.061 0.000 0.856 277 R HN 0.152 nan 8.270 nan 0.000 0.436 278 M N 0.966 120.453 119.600 -0.189 0.000 2.117 278 M HA -0.156 4.324 4.480 0.000 0.000 0.262 278 M C 1.886 177.994 176.300 -0.319 0.000 1.065 278 M CA 1.693 56.717 55.300 -0.461 0.000 1.114 278 M CB -0.616 31.278 32.600 -1.177 0.000 1.361 278 M HN 0.051 nan 8.290 nan 0.000 0.408 279 K N -0.254 120.034 120.400 -0.187 0.000 2.063 279 K HA -0.168 4.152 4.320 0.000 0.000 0.208 279 K C 1.940 178.704 176.600 0.273 0.000 1.048 279 K CA 1.120 57.469 56.287 0.103 0.000 0.928 279 K CB -0.123 32.374 32.500 -0.006 0.000 0.713 279 K HN 0.311 nan 8.250 nan 0.000 0.442 280 E N 0.237 120.567 120.200 0.217 0.000 2.047 280 E HA -0.143 4.207 4.350 0.000 0.000 0.191 280 E C 2.005 178.714 176.600 0.182 0.000 0.987 280 E CA 1.264 57.784 56.400 0.200 0.000 0.799 280 E CB -0.198 29.561 29.700 0.098 0.000 0.752 280 E HN 0.274 nan 8.360 nan 0.000 0.449 281 F N -0.614 119.415 119.950 0.132 0.000 2.325 281 F HA -0.058 4.469 4.527 0.000 0.000 0.299 281 F C 2.083 178.121 175.800 0.397 0.000 1.090 281 F CA 0.644 58.728 58.000 0.139 0.000 1.392 281 F CB -0.109 38.909 39.000 0.030 0.000 1.053 281 F HN -0.018 nan 8.300 nan 0.000 0.521 282 F N -0.445 119.747 119.950 0.404 0.000 2.243 282 F HA 0.078 4.605 4.527 0.000 0.000 0.287 282 F C 1.752 177.841 175.800 0.482 0.000 1.067 282 F CA 1.239 59.471 58.000 0.388 0.000 1.304 282 F CB -0.124 38.997 39.000 0.202 0.000 1.087 282 F HN -0.248 nan 8.300 nan 0.000 0.513 283 L N -0.920 120.683 121.223 0.635 0.000 2.200 283 L HA 0.184 4.524 4.340 0.000 0.000 0.200 283 L C 2.641 179.766 176.870 0.425 0.000 1.072 283 L CA 0.987 56.162 54.840 0.558 0.000 0.787 283 L CB -1.339 41.113 42.059 0.656 0.000 0.957 283 L HN 0.214 nan 8.230 nan 0.000 0.459 284 G N -0.675 108.374 108.800 0.414 0.000 2.443 284 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 284 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 284 G C 1.256 176.322 174.900 0.276 0.000 1.131 284 G CA 0.049 45.344 45.100 0.324 0.000 0.775 284 G HN 0.373 nan 8.290 nan 0.000 0.547 285 W N 1.365 122.667 121.300 0.002 0.000 2.305 285 W HA -0.110 4.550 4.660 0.000 0.000 0.308 285 W C 1.690 177.980 176.519 -0.383 0.000 1.226 285 W CA 1.242 58.454 57.345 -0.221 0.000 1.253 285 W CB -0.619 28.607 29.460 -0.389 0.000 1.146 285 W HN 0.256 nan 8.180 nan 0.000 0.507 286 F N -1.693 118.425 119.950 0.279 0.000 2.500 286 F HA -0.008 4.519 4.527 0.000 0.000 0.285 286 F C 2.331 178.116 175.800 -0.024 0.000 1.088 286 F CA 0.678 58.711 58.000 0.056 0.000 1.432 286 F CB -1.141 37.810 39.000 -0.083 0.000 1.131 286 F HN -0.327 nan 8.300 nan 0.000 0.582 287 M N 0.388 120.015 119.600 0.046 0.000 2.319 287 M HA 0.080 4.560 4.480 0.000 0.000 0.265 287 M C 2.434 178.637 176.300 -0.162 0.000 1.068 287 M CA 1.115 56.233 55.300 -0.302 0.000 1.118 287 M CB -1.875 30.103 32.600 -1.037 0.000 1.395 287 M HN 0.253 nan 8.290 nan 0.000 0.435 288 G N 1.527 110.353 108.800 0.043 0.000 2.459 288 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 288 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 288 G C -0.958 173.951 174.900 0.015 0.000 1.183 288 G CA 0.446 45.615 45.100 0.115 0.000 0.776 288 G HN 0.322 nan 8.290 nan 0.000 0.552 289 P HA -0.030 nan 4.420 nan 0.000 0.215 289 P C 2.020 179.235 177.300 -0.141 0.000 1.153 289 P CA 0.734 63.691 63.100 -0.238 0.000 0.853 289 P CB -0.127 31.405 31.700 -0.281 0.000 0.788 290 L N -1.304 119.901 121.223 -0.029 0.000 2.201 290 L HA -0.104 4.236 4.340 0.000 0.000 0.212 290 L C 2.157 179.137 176.870 0.184 0.000 1.105 290 L CA 1.961 56.845 54.840 0.074 0.000 0.775 290 L CB -1.162 40.904 42.059 0.012 0.000 0.913 290 L HN 0.175 nan 8.230 nan 0.000 0.440 291 T N -6.062 108.571 114.554 0.131 0.000 2.990 291 T HA 0.061 4.411 4.350 0.000 0.000 0.250 291 T C 1.313 176.060 174.700 0.078 0.000 1.041 291 T CA 0.432 62.653 62.100 0.202 0.000 1.010 291 T CB 0.139 69.250 68.868 0.405 0.000 1.003 291 T HN 0.121 nan 8.240 nan 0.000 0.499 292 N N -0.111 118.612 118.700 0.038 0.000 2.067 292 N HA 0.283 5.023 4.740 0.000 0.000 0.227 292 N C 1.240 176.704 175.510 -0.076 0.000 1.348 292 N CA 0.798 53.849 53.050 0.002 0.000 0.879 292 N CB 0.755 39.285 38.487 0.072 0.000 1.109 292 N HN 0.454 nan 8.380 nan 0.000 0.501 293 G N 0.287 108.984 108.800 -0.173 0.000 2.148 293 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 293 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 293 G C 0.031 174.706 174.900 -0.375 0.000 0.981 293 G CA 0.904 45.801 45.100 -0.339 0.000 0.670 293 G HN 0.736 nan 8.290 nan 0.000 0.528 294 T N -2.842 111.584 114.554 -0.213 0.000 2.900 294 T HA 0.654 5.004 4.350 0.000 0.000 0.303 294 T C -0.301 174.385 174.700 -0.022 0.000 1.142 294 T CA -1.042 61.025 62.100 -0.055 0.000 1.007 294 T CB 2.066 70.963 68.868 0.048 0.000 1.156 294 T HN 0.359 nan 8.240 nan 0.000 0.490 295 Y N 1.269 121.709 120.300 0.233 0.000 2.314 295 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 295 Y C -2.006 173.926 175.900 0.052 0.000 1.266 295 Y CA -1.809 56.380 58.100 0.148 0.000 1.391 295 Y CB -0.073 38.452 38.460 0.109 0.000 1.306 295 Y HN 0.473 nan 8.280 nan 0.000 0.558 296 P HA -0.047 nan 4.420 nan 0.000 0.267 296 P C 0.206 177.515 177.300 0.016 0.000 1.200 296 P CA 0.061 63.202 63.100 0.069 0.000 0.772 296 P CB 0.710 32.411 31.700 0.001 0.000 0.855 297 Q N 2.648 122.462 119.800 0.024 0.000 2.135 297 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 297 Q C 1.569 177.552 176.000 -0.028 0.000 0.981 297 Q CA 1.647 57.456 55.803 0.010 0.000 0.856 297 Q CB -0.991 27.762 28.738 0.024 0.000 0.902 297 Q HN 0.415 nan 8.270 nan 0.000 0.425 298 I N -0.501 120.043 120.570 -0.043 0.000 2.286 298 I HA -0.210 3.960 4.170 0.000 0.000 0.248 298 I C 1.774 177.815 176.117 -0.127 0.000 1.115 298 I CA 1.437 62.720 61.300 -0.028 0.000 1.392 298 I CB -0.160 37.872 38.000 0.052 0.000 1.065 298 I HN 0.316 nan 8.210 nan 0.000 0.418 299 M N -0.581 118.798 119.600 -0.368 0.000 2.132 299 M HA -0.164 4.316 4.480 0.000 0.000 0.263 299 M C 2.306 178.433 176.300 -0.288 0.000 1.065 299 M CA 1.776 56.756 55.300 -0.534 0.000 1.122 299 M CB -0.468 31.688 32.600 -0.740 0.000 1.365 299 M HN 0.183 nan 8.290 nan 0.000 0.411 300 I N 0.577 121.047 120.570 -0.167 0.000 2.151 300 I HA -0.344 3.826 4.170 0.000 0.000 0.243 300 I C 1.881 177.939 176.117 -0.099 0.000 1.080 300 I CA 1.353 62.590 61.300 -0.106 0.000 1.339 300 I CB -0.616 37.373 38.000 -0.019 0.000 1.039 300 I HN 0.278 nan 8.210 nan 0.000 0.409 301 D N 0.148 120.510 120.400 -0.064 0.000 2.117 301 D HA -0.118 4.522 4.640 0.000 0.000 0.198 301 D C 2.257 178.533 176.300 -0.040 0.000 0.982 301 D CA 1.551 55.528 54.000 -0.039 0.000 0.828 301 D CB -0.359 40.435 40.800 -0.010 0.000 0.967 301 D HN 0.279 nan 8.370 nan 0.000 0.464 302 T N 0.178 114.722 114.554 -0.016 0.000 2.809 302 T HA -0.021 4.329 4.350 0.000 0.000 0.260 302 T C 2.185 176.849 174.700 -0.060 0.000 1.039 302 T CA 0.602 62.711 62.100 0.014 0.000 1.141 302 T CB -0.142 68.825 68.868 0.165 0.000 0.869 302 T HN -0.047 nan 8.240 nan 0.000 0.437 303 V N 0.689 120.519 119.914 -0.141 0.000 2.719 303 V HA 0.179 4.299 4.120 0.000 0.000 0.252 303 V C 2.042 177.975 176.094 -0.268 0.000 1.065 303 V CA 0.833 62.958 62.300 -0.291 0.000 1.086 303 V CB -1.564 29.879 31.823 -0.633 0.000 0.700 303 V HN 0.736 nan 8.190 nan 0.000 0.467 304 G N 1.028 109.705 108.800 -0.204 0.000 2.611 304 G HA2 -0.394 3.566 3.960 0.000 0.000 0.301 304 G HA3 -0.394 3.566 3.960 0.000 0.000 0.301 304 G C 0.676 175.472 174.900 -0.174 0.000 1.233 304 G CA 0.648 45.657 45.100 -0.152 0.000 0.993 304 G HN 0.433 nan 8.290 nan 0.000 0.553 305 E N 0.801 120.918 120.200 -0.139 0.000 2.409 305 E HA -0.011 4.339 4.350 0.000 0.000 0.198 305 E C 2.544 179.051 176.600 -0.156 0.000 1.024 305 E CA 0.673 56.997 56.400 -0.127 0.000 0.861 305 E CB -0.040 29.605 29.700 -0.091 0.000 0.788 305 E HN 0.466 nan 8.360 nan 0.000 0.521 306 R N 0.280 120.660 120.500 -0.200 0.000 2.307 306 R HA 0.051 4.391 4.340 0.000 0.000 0.199 306 R C 0.153 176.240 176.300 -0.356 0.000 1.000 306 R CA 0.042 56.011 56.100 -0.217 0.000 1.023 306 R CB 0.098 30.286 30.300 -0.186 0.000 0.908 306 R HN 0.011 nan 8.270 nan 0.000 0.473 307 L N 2.056 123.029 121.223 -0.417 0.000 2.257 307 L HA 0.356 4.696 4.340 0.000 0.000 0.290 307 L C -2.408 174.259 176.870 -0.337 0.000 1.044 307 L CA -2.413 52.131 54.840 -0.494 0.000 0.810 307 L CB 1.035 42.763 42.059 -0.552 0.000 1.193 307 L HN -0.199 nan 8.230 nan 0.000 0.425 308 P HA 0.224 nan 4.420 nan 0.000 0.272 308 P C -0.980 176.099 177.300 -0.368 0.000 1.230 308 P CA -0.200 62.601 63.100 -0.499 0.000 0.788 308 P CB 0.700 31.774 31.700 -1.044 0.000 0.949 309 S N 0.773 116.311 115.700 -0.270 0.000 2.578 309 S HA 0.511 4.981 4.470 0.000 0.000 0.283 309 S C -0.391 174.165 174.600 -0.073 0.000 1.195 309 S CA -0.287 57.863 58.200 -0.084 0.000 1.050 309 S CB 0.070 63.269 63.200 -0.002 0.000 1.012 309 S HN 0.179 nan 8.310 nan 0.000 0.511 310 F N 1.988 122.074 119.950 0.227 0.000 2.385 310 F HA 0.352 4.879 4.527 0.000 0.000 0.336 310 F C 1.354 177.216 175.800 0.104 0.000 1.100 310 F CA -0.591 57.522 58.000 0.188 0.000 1.116 310 F CB 0.870 39.915 39.000 0.075 0.000 1.166 310 F HN 0.575 nan 8.300 nan 0.000 0.511 311 S N 2.570 118.428 115.700 0.264 0.000 2.608 311 S HA 0.272 4.742 4.470 0.000 0.000 0.261 311 S C -2.012 172.676 174.600 0.147 0.000 1.314 311 S CA -0.987 57.309 58.200 0.161 0.000 0.992 311 S CB 1.027 64.300 63.200 0.122 0.000 0.935 311 S HN 0.383 nan 8.310 nan 0.000 0.564 312 P HA -0.074 nan 4.420 nan 0.000 0.217 312 P C 1.450 178.779 177.300 0.048 0.000 1.150 312 P CA 1.257 64.394 63.100 0.062 0.000 0.832 312 P CB 0.027 31.753 31.700 0.042 0.000 0.787 313 E N 0.186 120.418 120.200 0.053 0.000 2.072 313 E HA -0.216 4.134 4.350 0.000 0.000 0.191 313 E C 1.762 178.390 176.600 0.048 0.000 0.985 313 E CA 1.139 57.563 56.400 0.040 0.000 0.801 313 E CB -0.218 29.507 29.700 0.041 0.000 0.750 313 E HN 0.252 nan 8.360 nan 0.000 0.452 314 E N 0.116 120.374 120.200 0.096 0.000 2.072 314 E HA -0.167 4.183 4.350 0.000 0.000 0.191 314 E C 2.145 178.757 176.600 0.019 0.000 0.985 314 E CA 1.101 57.578 56.400 0.128 0.000 0.801 314 E CB -0.134 29.736 29.700 0.283 0.000 0.750 314 E HN 0.127 nan 8.360 nan 0.000 0.452 315 S N 1.051 116.750 115.700 -0.002 0.000 2.359 315 S HA -0.258 4.212 4.470 0.000 0.000 0.224 315 S C 1.896 176.406 174.600 -0.151 0.000 1.035 315 S CA 1.919 60.009 58.200 -0.182 0.000 1.018 315 S CB -0.300 62.855 63.200 -0.075 0.000 0.876 315 S HN 0.234 nan 8.310 nan 0.000 0.448 316 N N 0.350 119.009 118.700 -0.068 0.000 2.166 316 N HA -0.060 4.680 4.740 0.000 0.000 0.186 316 N C 1.709 177.184 175.510 -0.058 0.000 1.019 316 N CA 1.296 54.311 53.050 -0.058 0.000 0.856 316 N CB -0.466 38.003 38.487 -0.031 0.000 0.993 316 N HN 0.402 nan 8.380 nan 0.000 0.426 317 L N -0.210 120.987 121.223 -0.043 0.000 2.056 317 L HA -0.014 4.326 4.340 0.000 0.000 0.207 317 L C 1.871 178.719 176.870 -0.037 0.000 1.078 317 L CA 1.293 56.116 54.840 -0.028 0.000 0.749 317 L CB -0.383 41.677 42.059 0.001 0.000 0.901 317 L HN 0.071 nan 8.230 nan 0.000 0.433 318 V N -0.843 119.020 119.914 -0.086 0.000 2.407 318 V HA -0.131 3.989 4.120 0.000 0.000 0.245 318 V C 1.387 177.445 176.094 -0.060 0.000 1.041 318 V CA 0.813 63.065 62.300 -0.081 0.000 1.040 318 V CB -0.682 30.983 31.823 -0.264 0.000 0.671 318 V HN 0.339 nan 8.190 nan 0.000 0.455 319 K N 0.854 121.183 120.400 -0.117 0.000 2.447 319 K HA 0.263 4.583 4.320 0.000 0.000 0.281 319 K C 1.051 177.626 176.600 -0.042 0.000 1.031 319 K CA 0.863 57.105 56.287 -0.074 0.000 1.019 319 K CB 0.162 32.600 32.500 -0.103 0.000 0.918 319 K HN 0.465 nan 8.250 nan 0.000 0.476 320 G N 2.730 111.529 108.800 -0.002 0.000 2.143 320 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 320 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 320 G C 0.098 174.907 174.900 -0.151 0.000 0.991 320 G CA 0.553 45.565 45.100 -0.147 0.000 0.689 320 G HN 0.778 nan 8.290 nan 0.000 0.522 321 S N -0.067 115.689 115.700 0.093 0.000 3.811 321 S HA 0.601 5.071 4.470 0.000 0.000 0.205 321 S C -0.020 174.783 174.600 0.339 0.000 1.445 321 S CA 0.206 58.495 58.200 0.148 0.000 1.097 321 S CB -0.696 62.612 63.200 0.180 0.000 1.350 321 S HN 1.748 nan 8.310 nan 0.000 0.471 322 Y N -2.677 117.678 120.300 0.092 0.000 2.565 322 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 322 Y C -0.539 175.406 175.900 0.075 0.000 1.150 322 Y CA -1.354 56.786 58.100 0.066 0.000 1.055 322 Y CB 0.208 38.697 38.460 0.049 0.000 1.337 322 Y HN 0.010 nan 8.280 nan 0.000 0.457 323 D N 1.969 122.468 120.400 0.165 0.000 2.301 323 D HA 0.121 4.761 4.640 0.000 0.000 0.206 323 D C -0.105 176.492 176.300 0.495 0.000 0.979 323 D CA 1.397 55.543 54.000 0.243 0.000 0.874 323 D CB 0.575 41.559 40.800 0.307 0.000 0.968 323 D HN 0.460 nan 8.370 nan 0.000 0.510 324 F N -1.099 119.119 119.950 0.446 0.000 2.741 324 F HA 0.532 5.059 4.527 0.000 0.000 0.313 324 F C -1.977 174.038 175.800 0.358 0.000 1.153 324 F CA -1.432 56.828 58.000 0.434 0.000 0.931 324 F CB 0.940 40.217 39.000 0.461 0.000 1.335 324 F HN -0.400 nan 8.300 nan 0.000 0.460 325 L N 1.746 123.173 121.223 0.340 0.000 2.341 325 L HA 0.717 5.057 4.340 0.000 0.000 0.278 325 L C 0.168 177.218 176.870 0.300 0.000 1.005 325 L CA -1.107 53.780 54.840 0.079 0.000 0.818 325 L CB 1.949 43.988 42.059 -0.033 0.000 1.259 325 L HN 1.028 nan 8.230 nan 0.000 0.418 326 G N 4.374 113.280 108.800 0.176 0.000 2.350 326 G HA2 0.551 4.511 3.960 0.000 0.000 0.306 326 G HA3 0.551 4.511 3.960 0.000 0.000 0.306 326 G C -0.543 174.372 174.900 0.025 0.000 1.094 326 G CA -0.370 44.855 45.100 0.208 0.000 0.953 326 G HN 0.392 nan 8.290 nan 0.000 0.420 327 L N 3.067 124.281 121.223 -0.014 0.000 2.280 327 L HA 0.325 4.665 4.340 0.000 0.000 0.287 327 L C -0.518 176.320 176.870 -0.053 0.000 1.023 327 L CA -1.117 53.664 54.840 -0.099 0.000 0.819 327 L CB 1.400 43.324 42.059 -0.225 0.000 1.212 327 L HN 0.358 nan 8.230 nan 0.000 0.420 328 N N 2.513 121.185 118.700 -0.047 0.000 2.498 328 N HA 0.391 5.131 4.740 0.000 0.000 0.287 328 N C -1.199 174.291 175.510 -0.032 0.000 1.097 328 N CA -0.161 52.842 53.050 -0.078 0.000 0.973 328 N CB 1.380 39.835 38.487 -0.054 0.000 1.153 328 N HN 0.394 nan 8.380 nan 0.000 0.472 329 Y N 1.449 121.571 120.300 -0.296 0.000 2.441 329 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 329 Y C -1.017 174.624 175.900 -0.433 0.000 1.061 329 Y CA -0.583 57.389 58.100 -0.214 0.000 1.032 329 Y CB 0.692 39.103 38.460 -0.081 0.000 1.266 329 Y HN 0.583 nan 8.280 nan 0.000 0.441 330 Y N 4.437 124.088 120.300 -1.083 0.000 2.736 330 Y HA 0.369 4.919 4.550 0.000 0.000 0.272 330 Y C -0.494 174.871 175.900 -0.892 0.000 1.118 330 Y CA 0.215 57.852 58.100 -0.771 0.000 1.248 330 Y CB 0.818 38.936 38.460 -0.570 0.000 1.437 330 Y HN 0.457 nan 8.280 nan 0.000 0.481 331 F N -2.750 116.724 119.950 -0.792 0.000 2.779 331 F HA 0.770 5.297 4.527 0.000 0.000 0.316 331 F C -1.076 174.674 175.800 -0.084 0.000 1.164 331 F CA -1.602 56.225 58.000 -0.287 0.000 0.924 331 F CB 1.051 39.884 39.000 -0.279 0.000 1.348 331 F HN -0.397 nan 8.300 nan 0.000 0.467 332 T N 0.686 115.531 114.554 0.486 0.000 2.893 332 T HA 0.610 4.960 4.350 0.000 0.000 0.291 332 T C -1.240 173.495 174.700 0.060 0.000 1.028 332 T CA -0.672 61.538 62.100 0.184 0.000 0.995 332 T CB 2.066 71.078 68.868 0.240 0.000 1.051 332 T HN 0.643 nan 8.240 nan 0.000 0.470 333 Q N 0.615 120.290 119.800 -0.208 0.000 2.413 333 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 333 Q C -1.389 174.472 176.000 -0.231 0.000 1.099 333 Q CA -0.918 54.743 55.803 -0.238 0.000 0.814 333 Q CB 1.988 30.660 28.738 -0.110 0.000 1.379 333 Q HN 0.568 nan 8.270 nan 0.000 0.436 334 Y N 0.398 120.651 120.300 -0.078 0.000 2.309 334 Y HA 0.520 5.070 4.550 0.000 0.000 0.327 334 Y C 0.123 176.023 175.900 -0.000 0.000 1.172 334 Y CA -0.489 57.608 58.100 -0.004 0.000 1.280 334 Y CB 1.167 39.664 38.460 0.062 0.000 1.234 334 Y HN 0.592 nan 8.280 nan 0.000 0.512 335 A N 3.855 126.788 122.820 0.188 0.000 2.355 335 A HA 0.716 5.036 4.320 0.000 0.000 0.317 335 A C -0.931 176.675 177.584 0.037 0.000 1.094 335 A CA -0.747 51.315 52.037 0.041 0.000 0.764 335 A CB 1.109 20.083 19.000 -0.044 0.000 1.230 335 A HN 0.764 nan 8.150 nan 0.000 0.448 336 Q N 1.755 121.510 119.800 -0.076 0.000 2.484 336 Q HA 0.739 5.079 4.340 0.000 0.000 0.285 336 Q C -2.974 172.962 176.000 -0.106 0.000 1.097 336 Q CA -2.316 53.428 55.803 -0.097 0.000 0.802 336 Q CB 2.337 30.878 28.738 -0.329 0.000 1.444 336 Q HN 0.385 nan 8.270 nan 0.000 0.429 337 P HA 0.054 nan 4.420 nan 0.000 0.272 337 P C -0.881 176.354 177.300 -0.110 0.000 1.223 337 P CA 0.032 63.084 63.100 -0.080 0.000 0.784 337 P CB 1.010 32.674 31.700 -0.060 0.000 0.923 338 S N 0.534 116.170 115.700 -0.107 0.000 2.541 338 S HA 0.697 5.167 4.470 0.000 0.000 0.271 338 S C -3.108 171.439 174.600 -0.089 0.000 1.133 338 S CA -1.641 56.498 58.200 -0.102 0.000 0.876 338 S CB 0.861 63.998 63.200 -0.106 0.000 1.105 338 S HN 0.145 nan 8.310 nan 0.000 0.470 339 P HA 0.359 nan 4.420 nan 0.000 0.272 339 P C -0.962 176.312 177.300 -0.045 0.000 1.230 339 P CA -0.290 62.775 63.100 -0.058 0.000 0.788 339 P CB 0.187 31.859 31.700 -0.047 0.000 0.949 340 N N 1.705 120.387 118.700 -0.031 0.000 2.696 340 N HA 0.243 4.983 4.740 0.000 0.000 0.246 340 N C -2.515 173.007 175.510 0.021 0.000 1.057 340 N CA -2.254 50.805 53.050 0.014 0.000 0.867 340 N CB 0.388 38.870 38.487 -0.007 0.000 1.141 340 N HN 0.153 nan 8.380 nan 0.000 0.517 341 P HA 0.074 nan 4.420 nan 0.000 0.232 341 P C 1.115 178.373 177.300 -0.071 0.000 1.814 341 P CA -0.366 62.741 63.100 0.012 0.000 1.085 341 P CB 0.287 32.008 31.700 0.035 0.000 1.901 342 V N -0.191 119.546 119.914 -0.295 0.000 2.594 342 V HA -0.165 3.955 4.120 0.000 0.000 0.253 342 V C 1.513 177.385 176.094 -0.369 0.000 1.069 342 V CA 1.427 63.312 62.300 -0.693 0.000 1.082 342 V CB -1.281 30.255 31.823 -0.478 0.000 0.680 342 V HN 0.183 nan 8.190 nan 0.000 0.469 343 N N 0.703 119.295 118.700 -0.180 0.000 2.467 343 N HA 0.075 4.815 4.740 0.000 0.000 0.184 343 N C 1.036 176.516 175.510 -0.050 0.000 1.106 343 N CA 0.852 53.842 53.050 -0.100 0.000 0.892 343 N CB 0.155 38.599 38.487 -0.071 0.000 0.969 343 N HN 0.578 nan 8.380 nan 0.000 0.454 344 S N 0.554 116.240 115.700 -0.022 0.000 2.562 344 S HA 0.048 4.518 4.470 0.000 0.000 0.281 344 S C 1.682 176.304 174.600 0.036 0.000 1.333 344 S CA -0.231 57.979 58.200 0.016 0.000 1.052 344 S CB 0.730 63.956 63.200 0.045 0.000 0.884 344 S HN 0.447 nan 8.310 nan 0.000 0.506 345 T N 1.516 116.082 114.554 0.021 0.000 2.962 345 T HA -0.133 4.217 4.350 0.000 0.000 0.270 345 T C 1.092 175.812 174.700 0.032 0.000 1.088 345 T CA 1.282 63.395 62.100 0.022 0.000 1.127 345 T CB -0.571 68.302 68.868 0.008 0.000 0.883 345 T HN 0.743 nan 8.240 nan 0.000 0.493 346 N N 0.678 119.399 118.700 0.035 0.000 2.276 346 N HA -0.037 4.703 4.740 0.000 0.000 0.212 346 N C 0.212 175.744 175.510 0.037 0.000 1.127 346 N CA -0.489 52.575 53.050 0.022 0.000 0.834 346 N CB -1.055 37.435 38.487 0.005 0.000 1.014 346 N HN 0.633 nan 8.380 nan 0.000 0.491 347 H N 0.931 119.987 119.070 -0.023 0.000 2.928 347 H HA 0.080 4.636 4.556 0.000 0.000 0.338 347 H C -0.411 174.903 175.328 -0.022 0.000 1.047 347 H CA 0.837 56.870 56.048 -0.024 0.000 1.435 347 H CB 0.792 30.541 29.762 -0.022 0.000 1.428 347 H HN 0.358 nan 8.280 nan 0.000 0.590 348 T N 0.825 114.993 114.554 -0.643 0.000 2.924 348 T HA 0.537 4.887 4.350 0.000 0.000 0.291 348 T C 1.181 175.511 174.700 -0.616 0.000 1.045 348 T CA -0.421 61.405 62.100 -0.457 0.000 1.015 348 T CB 1.647 70.365 68.868 -0.248 0.000 1.103 348 T HN 0.600 nan 8.240 nan 0.000 0.496 349 A N 1.439 124.084 122.820 -0.292 0.000 1.986 349 A HA -0.057 4.263 4.320 0.000 0.000 0.220 349 A C 2.118 179.584 177.584 -0.196 0.000 1.171 349 A CA 1.887 53.806 52.037 -0.196 0.000 0.640 349 A CB -1.072 17.642 19.000 -0.477 0.000 0.811 349 A HN 0.822 nan 8.150 nan 0.000 0.451 350 M N -0.965 118.518 119.600 -0.194 0.000 2.374 350 M HA 0.013 4.493 4.480 0.000 0.000 0.264 350 M C 2.022 178.228 176.300 -0.155 0.000 1.067 350 M CA 1.221 56.462 55.300 -0.100 0.000 1.103 350 M CB -0.639 31.953 32.600 -0.013 0.000 1.402 350 M HN 0.364 nan 8.290 nan 0.000 0.444 351 M N -0.419 119.042 119.600 -0.232 0.000 2.394 351 M HA -0.144 4.336 4.480 0.000 0.000 0.264 351 M C 1.030 177.223 176.300 -0.177 0.000 1.073 351 M CA 0.831 56.014 55.300 -0.196 0.000 1.111 351 M CB -0.411 32.063 32.600 -0.211 0.000 1.401 351 M HN 0.158 nan 8.290 nan 0.000 0.448 352 D N 0.930 121.222 120.400 -0.179 0.000 2.218 352 D HA -0.081 4.559 4.640 0.000 0.000 0.204 352 D C 1.909 177.754 176.300 -0.759 0.000 0.976 352 D CA 1.198 55.069 54.000 -0.214 0.000 0.853 352 D CB 0.007 40.827 40.800 0.035 0.000 0.939 352 D HN 0.358 nan 8.370 nan 0.000 0.481 353 A N 0.328 122.495 122.820 -1.088 0.000 2.121 353 A HA 0.177 4.497 4.320 0.000 0.000 0.218 353 A C 1.810 179.037 177.584 -0.595 0.000 1.154 353 A CA 1.352 52.576 52.037 -1.356 0.000 0.679 353 A CB -0.486 18.020 19.000 -0.824 0.000 0.795 353 A HN 0.271 nan 8.150 nan 0.000 0.458 354 G N -2.077 106.501 108.800 -0.370 0.000 2.246 354 G HA2 0.181 4.141 3.960 0.000 0.000 0.273 354 G HA3 0.181 4.141 3.960 0.000 0.000 0.273 354 G C 0.110 174.901 174.900 -0.180 0.000 1.055 354 G CA 0.545 45.517 45.100 -0.213 0.000 0.851 354 G HN 1.787 nan 8.290 nan 0.000 0.500 355 A N -0.694 122.012 122.820 -0.191 0.000 2.515 355 A HA 0.856 5.176 4.320 0.000 0.000 0.298 355 A C -0.262 177.240 177.584 -0.137 0.000 1.059 355 A CA -0.092 51.848 52.037 -0.162 0.000 0.698 355 A CB 1.556 20.440 19.000 -0.194 0.000 1.289 355 A HN 0.797 nan 8.150 nan 0.000 0.404 356 K N 2.229 122.549 120.400 -0.134 0.000 2.182 356 K HA 0.740 5.060 4.320 0.000 0.000 0.262 356 K C -1.564 174.960 176.600 -0.126 0.000 0.957 356 K CA -0.484 55.726 56.287 -0.127 0.000 0.842 356 K CB 0.889 33.297 32.500 -0.153 0.000 1.099 356 K HN 0.661 nan 8.250 nan 0.000 0.438 357 L N 3.623 124.790 121.223 -0.094 0.000 2.322 357 L HA 0.512 4.852 4.340 0.000 0.000 0.281 357 L C -0.028 176.747 176.870 -0.159 0.000 1.014 357 L CA -0.691 54.092 54.840 -0.094 0.000 0.815 357 L CB 1.916 43.951 42.059 -0.041 0.000 1.247 357 L HN 0.902 nan 8.230 nan 0.000 0.421 358 T N -2.322 112.117 114.554 -0.193 0.000 2.812 358 T HA 0.465 4.815 4.350 0.000 0.000 0.294 358 T C -0.198 174.283 174.700 -0.365 0.000 1.159 358 T CA -0.485 61.496 62.100 -0.199 0.000 1.008 358 T CB 1.295 70.162 68.868 -0.001 0.000 1.289 358 T HN 0.337 nan 8.240 nan 0.000 0.514 359 Y N -0.501 119.949 120.300 0.251 0.000 2.481 359 Y HA 0.560 5.110 4.550 0.000 0.000 0.247 359 Y C 0.328 176.384 175.900 0.260 0.000 1.151 359 Y CA -0.674 57.595 58.100 0.282 0.000 1.238 359 Y CB 0.356 39.062 38.460 0.409 0.000 1.179 359 Y HN 0.411 nan 8.280 nan 0.000 0.524 360 I N 1.272 121.942 120.570 0.168 0.000 2.509 360 I HA 0.255 4.425 4.170 0.000 0.000 0.293 360 I C -0.461 175.528 176.117 -0.213 0.000 1.020 360 I CA -1.180 59.954 61.300 -0.277 0.000 1.088 360 I CB 1.613 39.163 38.000 -0.751 0.000 1.267 360 I HN 0.042 nan 8.210 nan 0.000 0.430 361 N N 4.690 123.031 118.700 -0.599 0.000 2.476 361 N HA 0.355 5.095 4.740 0.000 0.000 0.287 361 N C 0.749 175.736 175.510 -0.872 0.000 1.262 361 N CA -0.355 52.104 53.050 -0.985 0.000 0.980 361 N CB 0.673 38.340 38.487 -1.367 0.000 1.163 361 N HN 0.615 nan 8.380 nan 0.000 0.592 362 A N -0.615 121.444 122.820 -1.268 0.000 2.067 362 A HA -0.022 4.298 4.320 0.000 0.000 0.219 362 A C 1.585 178.908 177.584 -0.434 0.000 1.158 362 A CA 1.178 52.624 52.037 -0.986 0.000 0.661 362 A CB -0.792 17.687 19.000 -0.869 0.000 0.801 362 A HN 0.649 nan 8.150 nan 0.000 0.452 363 S N -1.537 113.944 115.700 -0.364 0.000 2.605 363 S HA 0.389 4.859 4.470 0.000 0.000 0.217 363 S C 1.264 175.769 174.600 -0.159 0.000 0.958 363 S CA 0.638 58.714 58.200 -0.207 0.000 0.919 363 S CB 0.170 63.263 63.200 -0.179 0.000 0.780 363 S HN 1.522 nan 8.310 nan 0.000 0.507 364 G N 1.889 110.565 108.800 -0.208 0.000 2.157 364 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 364 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 364 G C -0.046 174.749 174.900 -0.175 0.000 0.982 364 G CA -0.151 44.839 45.100 -0.182 0.000 0.650 364 G HN 0.648 nan 8.290 nan 0.000 0.527 365 H N -0.050 118.869 119.070 -0.252 0.000 2.742 365 H HA 0.429 4.985 4.556 0.000 0.000 0.302 365 H C -0.356 174.875 175.328 -0.163 0.000 1.069 365 H CA -0.283 55.679 56.048 -0.143 0.000 1.446 365 H CB 0.291 29.998 29.762 -0.092 0.000 1.462 365 H HN 0.220 nan 8.280 nan 0.000 0.499 366 Y N 4.960 124.967 120.300 -0.487 0.000 2.319 366 Y HA -0.025 4.525 4.550 0.000 0.000 0.328 366 Y C 1.742 177.305 175.900 -0.563 0.000 1.133 366 Y CA -0.035 57.797 58.100 -0.447 0.000 1.265 366 Y CB 0.886 38.978 38.460 -0.612 0.000 1.218 366 Y HN 0.660 nan 8.280 nan 0.000 0.508 367 I N 1.347 121.948 120.570 0.052 0.000 2.454 367 I HA -0.056 4.114 4.170 0.000 0.000 0.254 367 I C 1.010 177.245 176.117 0.197 0.000 1.156 367 I CA 1.579 62.953 61.300 0.125 0.000 1.433 367 I CB -0.166 37.828 38.000 -0.010 0.000 1.082 367 I HN 0.797 nan 8.210 nan 0.000 0.432 368 G N -0.905 107.988 108.800 0.156 0.000 2.428 368 G HA2 0.290 4.250 3.960 0.000 0.000 0.305 368 G HA3 0.290 4.250 3.960 0.000 0.000 0.305 368 G C -3.053 171.891 174.900 0.074 0.000 1.260 368 G CA -0.743 44.435 45.100 0.129 0.000 0.853 368 G HN -0.183 nan 8.290 nan 0.000 0.480 369 P HA 0.391 nan 4.420 nan 0.000 0.272 369 P C -0.062 177.272 177.300 0.057 0.000 1.240 369 P CA -0.589 62.456 63.100 -0.092 0.000 0.791 369 P CB 0.572 32.139 31.700 -0.222 0.000 0.978 370 L N 1.898 123.212 121.223 0.151 0.000 2.499 370 L HA 0.070 4.410 4.340 0.000 0.000 0.273 370 L C 0.672 177.647 176.870 0.174 0.000 1.195 370 L CA 0.660 55.452 54.840 -0.081 0.000 0.882 370 L CB -0.594 41.409 42.059 -0.093 0.000 1.133 370 L HN 0.314 nan 8.230 nan 0.000 0.483 371 F N 2.929 122.810 119.950 -0.114 0.000 2.419 371 F HA 0.319 4.846 4.527 0.000 0.000 0.283 371 F C 0.626 176.327 175.800 -0.164 0.000 1.044 371 F CA 0.371 58.385 58.000 0.023 0.000 1.376 371 F CB 0.401 39.437 39.000 0.061 0.000 1.131 371 F HN 0.613 nan 8.300 nan 0.000 0.585 372 E N 1.260 121.300 120.200 -0.266 0.000 2.307 372 E HA 0.211 4.561 4.350 0.000 0.000 0.280 372 E C -1.595 174.847 176.600 -0.263 0.000 0.900 372 E CA -0.770 55.444 56.400 -0.309 0.000 0.790 372 E CB 1.477 31.056 29.700 -0.202 0.000 1.261 372 E HN -0.093 nan 8.360 nan 0.000 0.405 373 K N 2.748 123.019 120.400 -0.215 0.000 2.249 373 K HA 0.146 4.466 4.320 0.000 0.000 0.280 373 K C -0.883 175.658 176.600 -0.098 0.000 1.033 373 K CA -0.238 55.955 56.287 -0.156 0.000 0.946 373 K CB 1.012 33.442 32.500 -0.117 0.000 1.005 373 K HN 0.369 nan 8.250 nan 0.000 0.469 374 D N 4.275 124.639 120.400 -0.060 0.000 2.454 374 D HA 0.146 4.786 4.640 0.000 0.000 0.225 374 D C -0.080 176.220 176.300 -0.001 0.000 1.081 374 D CA -0.176 53.814 54.000 -0.017 0.000 0.864 374 D CB 0.794 41.599 40.800 0.009 0.000 1.040 374 D HN 0.542 nan 8.370 nan 0.000 0.517 375 K N 1.886 122.285 120.400 -0.002 0.000 2.283 375 K HA -0.049 4.271 4.320 0.000 0.000 0.202 375 K C 1.516 178.128 176.600 0.018 0.000 1.048 375 K CA 0.564 56.855 56.287 0.007 0.000 0.948 375 K CB 0.310 32.812 32.500 0.004 0.000 0.742 375 K HN 0.383 nan 8.250 nan 0.000 0.458 376 A N 1.181 124.016 122.820 0.025 0.000 1.930 376 A HA -0.089 4.231 4.320 0.000 0.000 0.215 376 A C 0.600 178.206 177.584 0.036 0.000 1.176 376 A CA 0.992 53.047 52.037 0.031 0.000 0.632 376 A CB 0.178 19.200 19.000 0.036 0.000 0.819 376 A HN 0.161 nan 8.150 nan 0.000 0.445 377 D N -1.629 118.796 120.400 0.041 0.000 2.386 377 D HA 0.398 5.038 4.640 0.000 0.000 0.247 377 D C 0.254 176.590 176.300 0.059 0.000 1.336 377 D CA -0.168 53.863 54.000 0.052 0.000 0.976 377 D CB 1.139 41.974 40.800 0.059 0.000 1.257 377 D HN -0.042 nan 8.370 nan 0.000 0.570 378 S N 0.905 116.640 115.700 0.058 0.000 2.447 378 S HA -0.125 4.345 4.470 0.000 0.000 0.233 378 S C 1.931 176.600 174.600 0.115 0.000 1.006 378 S CA 1.462 59.701 58.200 0.065 0.000 0.957 378 S CB -0.098 63.134 63.200 0.054 0.000 0.773 378 S HN 0.743 nan 8.310 nan 0.000 0.507 379 T N -0.465 114.165 114.554 0.126 0.000 3.113 379 T HA -0.008 4.342 4.350 0.000 0.000 0.263 379 T C 0.474 175.303 174.700 0.215 0.000 1.143 379 T CA 0.829 63.039 62.100 0.183 0.000 1.090 379 T CB -0.210 68.743 68.868 0.143 0.000 0.922 379 T HN 0.140 nan 8.240 nan 0.000 0.521 380 D N 0.980 121.480 120.400 0.167 0.000 2.363 380 D HA 0.192 4.832 4.640 0.000 0.000 0.214 380 D C 0.012 176.389 176.300 0.128 0.000 1.093 380 D CA -0.289 53.814 54.000 0.171 0.000 0.837 380 D CB -0.275 40.596 40.800 0.119 0.000 0.948 380 D HN 0.292 nan 8.370 nan 0.000 0.507 381 N N 0.814 119.572 118.700 0.097 0.000 2.353 381 N HA 0.029 4.769 4.740 0.000 0.000 0.248 381 N C 0.201 175.555 175.510 -0.260 0.000 1.240 381 N CA 0.412 53.404 53.050 -0.095 0.000 0.862 381 N CB 0.837 39.234 38.487 -0.151 0.000 1.086 381 N HN 0.142 nan 8.380 nan 0.000 0.453 382 I N 2.022 122.250 120.570 -0.570 0.000 2.428 382 I HA 0.269 4.439 4.170 0.000 0.000 0.296 382 I C -0.512 175.034 176.117 -0.951 0.000 0.985 382 I CA -0.611 60.063 61.300 -1.042 0.000 1.260 382 I CB 0.642 38.184 38.000 -0.763 0.000 1.389 382 I HN 0.317 nan 8.210 nan 0.000 0.484 383 Y N 4.194 124.119 120.300 -0.623 0.000 2.524 383 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 383 Y C -0.148 175.825 175.900 0.120 0.000 1.012 383 Y CA -0.838 57.221 58.100 -0.068 0.000 1.068 383 Y CB 1.541 40.029 38.460 0.046 0.000 1.249 383 Y HN 0.444 nan 8.280 nan 0.000 0.468 384 Y N -0.537 119.996 120.300 0.388 0.000 2.618 384 Y HA 0.726 5.276 4.550 0.000 0.000 0.326 384 Y C -1.458 174.764 175.900 0.536 0.000 1.168 384 Y CA -2.071 56.309 58.100 0.466 0.000 1.269 384 Y CB 1.176 40.041 38.460 0.676 0.000 1.388 384 Y HN 0.528 nan 8.280 nan 0.000 0.528 385 Y N 1.830 122.501 120.300 0.617 0.000 2.347 385 Y HA 0.399 4.949 4.550 0.000 0.000 0.339 385 Y C -2.721 173.319 175.900 0.233 0.000 1.152 385 Y CA -3.058 55.246 58.100 0.339 0.000 1.321 385 Y CB 1.501 40.124 38.460 0.272 0.000 1.137 385 Y HN 0.374 nan 8.280 nan 0.000 0.486 386 P HA -0.172 nan 4.420 nan 0.000 0.216 386 P C 1.327 178.057 177.300 -0.950 0.000 1.150 386 P CA 1.664 64.374 63.100 -0.649 0.000 0.837 386 P CB 0.348 31.875 31.700 -0.288 0.000 0.786 387 K N -0.183 119.287 120.400 -1.551 0.000 2.360 387 K HA -0.076 4.244 4.320 0.000 0.000 0.201 387 K C 2.079 178.074 176.600 -1.009 0.000 1.046 387 K CA 1.295 56.436 56.287 -1.909 0.000 0.945 387 K CB -0.888 30.623 32.500 -1.648 0.000 0.750 387 K HN 0.076 nan 8.250 nan 0.000 0.464 388 G N 1.372 109.781 108.800 -0.651 0.000 2.432 388 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 388 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 388 G C 1.401 175.948 174.900 -0.588 0.000 1.135 388 G CA 0.652 45.676 45.100 -0.127 0.000 0.767 388 G HN 0.381 nan 8.290 nan 0.000 0.550 389 I N -1.026 119.088 120.570 -0.760 0.000 2.315 389 I HA -0.109 4.061 4.170 0.000 0.000 0.248 389 I C 2.376 178.302 176.117 -0.318 0.000 1.117 389 I CA 0.982 61.864 61.300 -0.696 0.000 1.404 389 I CB -0.037 37.755 38.000 -0.347 0.000 1.071 389 I HN 0.289 nan 8.210 nan 0.000 0.419 390 Y N 1.172 121.250 120.300 -0.370 0.000 2.145 390 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 390 Y C 2.687 178.388 175.900 -0.332 0.000 1.145 390 Y CA 2.038 59.995 58.100 -0.238 0.000 1.148 390 Y CB -0.539 37.822 38.460 -0.165 0.000 0.981 390 Y HN 0.129 nan 8.280 nan 0.000 0.507 391 S N -0.684 114.856 115.700 -0.267 0.000 2.368 391 S HA -0.179 4.291 4.470 0.000 0.000 0.225 391 S C 2.170 176.271 174.600 -0.832 0.000 1.030 391 S CA 1.347 59.116 58.200 -0.719 0.000 0.999 391 S CB -0.716 61.614 63.200 -1.450 0.000 0.844 391 S HN 0.323 nan 8.310 nan 0.000 0.459 392 V N 2.308 121.913 119.914 -0.515 0.000 2.261 392 V HA -0.184 3.936 4.120 0.000 0.000 0.246 392 V C 2.417 178.592 176.094 0.137 0.000 1.047 392 V CA 1.480 63.755 62.300 -0.042 0.000 1.015 392 V CB -0.557 31.296 31.823 0.050 0.000 0.642 392 V HN 0.444 nan 8.190 nan 0.000 0.446 393 M N -0.174 119.398 119.600 -0.046 0.000 2.117 393 M HA -0.166 4.314 4.480 0.000 0.000 0.262 393 M C 2.071 178.390 176.300 0.032 0.000 1.065 393 M CA 2.022 57.325 55.300 0.006 0.000 1.114 393 M CB -1.493 31.055 32.600 -0.086 0.000 1.361 393 M HN 0.492 nan 8.290 nan 0.000 0.408 394 D N -0.454 119.881 120.400 -0.109 0.000 2.104 394 D HA -0.240 4.400 4.640 0.000 0.000 0.194 394 D C 2.006 178.340 176.300 0.055 0.000 0.994 394 D CA 1.352 55.298 54.000 -0.090 0.000 0.830 394 D CB -0.214 40.482 40.800 -0.174 0.000 0.959 394 D HN 0.350 nan 8.370 nan 0.000 0.452 395 Y N -0.421 119.855 120.300 -0.041 0.000 2.181 395 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 395 Y C 1.859 177.796 175.900 0.063 0.000 1.146 395 Y CA 1.563 59.688 58.100 0.042 0.000 1.164 395 Y CB -0.546 38.019 38.460 0.175 0.000 0.982 395 Y HN -0.014 nan 8.280 nan 0.000 0.515 396 F N 0.732 120.789 119.950 0.178 0.000 2.134 396 F HA -0.192 4.335 4.527 0.000 0.000 0.299 396 F C 2.578 178.412 175.800 0.056 0.000 1.097 396 F CA 2.139 60.252 58.000 0.187 0.000 1.264 396 F CB -0.627 38.520 39.000 0.245 0.000 1.001 396 F HN -0.012 nan 8.300 nan 0.000 0.479 397 K N 0.155 120.665 120.400 0.184 0.000 2.032 397 K HA -0.204 4.117 4.320 0.000 0.000 0.209 397 K C 1.840 178.420 176.600 -0.034 0.000 1.048 397 K CA 1.873 58.211 56.287 0.085 0.000 0.927 397 K CB -0.116 32.415 32.500 0.052 0.000 0.712 397 K HN 0.140 nan 8.250 nan 0.000 0.441 398 N N 0.607 119.238 118.700 -0.115 0.000 2.250 398 N HA -0.115 4.625 4.740 0.000 0.000 0.181 398 N C 1.586 176.865 175.510 -0.386 0.000 1.017 398 N CA 1.135 54.068 53.050 -0.195 0.000 0.866 398 N CB -0.060 38.344 38.487 -0.138 0.000 0.985 398 N HN 0.149 nan 8.380 nan 0.000 0.429 399 K N -0.406 119.614 120.400 -0.634 0.000 2.242 399 K HA 0.093 4.413 4.320 0.000 0.000 0.200 399 K C -0.060 175.956 176.600 -0.974 0.000 1.050 399 K CA 0.773 56.467 56.287 -0.989 0.000 0.981 399 K CB 0.130 31.604 32.500 -1.709 0.000 0.795 399 K HN 0.074 nan 8.250 nan 0.000 0.477 400 Y N -0.269 119.801 120.300 -0.382 0.000 2.699 400 Y HA 0.252 4.802 4.550 0.000 0.000 0.282 400 Y C -1.076 174.889 175.900 0.109 0.000 1.058 400 Y CA -1.259 56.756 58.100 -0.141 0.000 1.194 400 Y CB -0.303 38.097 38.460 -0.101 0.000 1.193 400 Y HN 0.014 nan 8.280 nan 0.000 0.562 401 Y N -0.857 119.528 120.300 0.141 0.000 3.568 401 Y HA -0.328 4.222 4.550 0.000 0.000 0.220 401 Y C 0.707 176.708 175.900 0.168 0.000 1.319 401 Y CA 0.311 58.497 58.100 0.143 0.000 1.629 401 Y CB -2.204 36.357 38.460 0.169 0.000 1.515 401 Y HN 0.494 nan 8.280 nan 0.000 0.613 402 N N -0.867 117.962 118.700 0.214 0.000 2.671 402 N HA -0.132 4.608 4.740 0.000 0.000 0.261 402 N C -2.503 173.155 175.510 0.246 0.000 1.053 402 N CA 0.769 53.933 53.050 0.190 0.000 0.732 402 N CB 0.198 38.773 38.487 0.146 0.000 0.887 402 N HN 0.457 nan 8.380 nan 0.000 0.546 403 P HA 0.195 nan 4.420 nan 0.000 0.276 403 P C -0.077 177.380 177.300 0.261 0.000 1.244 403 P CA -0.780 62.532 63.100 0.353 0.000 0.801 403 P CB 0.762 32.700 31.700 0.397 0.000 1.006 404 L N 2.322 123.717 121.223 0.287 0.000 2.410 404 L HA 0.299 4.639 4.340 0.000 0.000 0.273 404 L C -0.428 176.586 176.870 0.239 0.000 1.152 404 L CA 0.221 55.193 54.840 0.219 0.000 0.855 404 L CB -0.686 41.542 42.059 0.283 0.000 1.129 404 L HN 0.220 nan 8.230 nan 0.000 0.463 405 I N 5.289 125.878 120.570 0.032 0.000 2.608 405 I HA 0.348 4.518 4.170 0.000 0.000 0.295 405 I C -1.284 174.656 176.117 -0.294 0.000 1.049 405 I CA -0.589 60.724 61.300 0.021 0.000 1.063 405 I CB 1.816 39.810 38.000 -0.010 0.000 1.248 405 I HN 0.464 nan 8.210 nan 0.000 0.424 406 Y N 4.183 124.515 120.300 0.054 0.000 2.376 406 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 406 Y C -0.120 175.729 175.900 -0.085 0.000 0.965 406 Y CA -0.958 57.072 58.100 -0.117 0.000 1.078 406 Y CB 1.957 40.272 38.460 -0.243 0.000 1.193 406 Y HN 0.110 nan 8.280 nan 0.000 0.452 407 V N 3.258 123.177 119.914 0.009 0.000 2.405 407 V HA 0.041 4.161 4.120 0.000 0.000 0.264 407 V C 0.724 176.741 176.094 -0.127 0.000 1.048 407 V CA 0.375 62.669 62.300 -0.010 0.000 0.966 407 V CB 0.315 32.206 31.823 0.114 0.000 1.015 407 V HN 1.047 nan 8.190 nan 0.000 0.477 408 T N 1.130 115.624 114.554 -0.099 0.000 3.060 408 T HA 0.315 4.665 4.350 0.000 0.000 0.249 408 T C 0.311 174.953 174.700 -0.096 0.000 1.079 408 T CA -0.035 61.995 62.100 -0.117 0.000 1.013 408 T CB 0.183 69.034 68.868 -0.029 0.000 0.975 408 T HN 0.679 nan 8.240 nan 0.000 0.518 409 E N 0.751 120.862 120.200 -0.148 0.000 2.378 409 E HA 0.421 4.771 4.350 0.000 0.000 0.283 409 E C -1.570 174.814 176.600 -0.359 0.000 0.979 409 E CA -0.793 55.521 56.400 -0.144 0.000 0.795 409 E CB 1.809 31.445 29.700 -0.106 0.000 1.221 409 E HN 0.206 nan 8.360 nan 0.000 0.428 410 N N 1.444 119.952 118.700 -0.320 0.000 2.666 410 N HA 0.483 5.223 4.740 0.000 0.000 0.260 410 N C -1.382 174.165 175.510 0.061 0.000 1.077 410 N CA -0.141 52.722 53.050 -0.312 0.000 1.026 410 N CB 1.937 40.394 38.487 -0.050 0.000 1.653 410 N HN 0.666 nan 8.380 nan 0.000 0.533 411 G N 1.876 110.810 108.800 0.224 0.000 2.342 411 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 411 G HA3 0.482 4.442 3.960 0.000 0.000 0.297 411 G C -2.083 172.877 174.900 0.100 0.000 1.313 411 G CA -0.585 44.701 45.100 0.310 0.000 0.830 411 G HN 0.550 nan 8.290 nan 0.000 0.506 412 I N 0.108 120.646 120.570 -0.052 0.000 2.827 412 I HA 0.638 4.808 4.170 0.000 0.000 0.298 412 I C 0.114 175.788 176.117 -0.738 0.000 1.235 412 I CA -0.770 60.197 61.300 -0.554 0.000 1.021 412 I CB 2.285 39.723 38.000 -0.936 0.000 1.259 412 I HN 0.906 nan 8.210 nan 0.000 0.427 413 S N 3.406 118.332 115.700 -1.289 0.000 2.672 413 S HA 0.801 5.271 4.470 0.000 0.000 0.276 413 S C -0.295 173.923 174.600 -0.636 0.000 1.207 413 S CA -0.119 57.303 58.200 -1.295 0.000 1.002 413 S CB 1.628 63.999 63.200 -1.382 0.000 0.998 413 S HN 0.736 nan 8.310 nan 0.000 0.542 414 T N -1.613 112.685 114.554 -0.427 0.000 2.916 414 T HA 0.702 5.052 4.350 0.000 0.000 0.292 414 T C -3.351 171.247 174.700 -0.170 0.000 1.055 414 T CA -2.297 59.663 62.100 -0.233 0.000 1.009 414 T CB 1.120 69.905 68.868 -0.137 0.000 1.118 414 T HN 0.422 nan 8.240 nan 0.000 0.497 415 P HA 0.256 nan 4.420 nan 0.000 0.271 415 P C 1.099 178.400 177.300 0.003 0.000 1.216 415 P CA -0.178 62.887 63.100 -0.059 0.000 0.776 415 P CB 0.360 32.036 31.700 -0.041 0.000 0.881 416 G N 1.872 110.692 108.800 0.034 0.000 2.598 416 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 416 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 416 G C 0.861 175.815 174.900 0.091 0.000 1.131 416 G CA 0.269 45.431 45.100 0.103 0.000 0.785 416 G HN 0.371 nan 8.290 nan 0.000 0.539 417 D N 0.550 120.982 120.400 0.053 0.000 2.312 417 D HA 0.015 4.655 4.640 0.000 0.000 0.211 417 D C 1.156 177.484 176.300 0.046 0.000 0.964 417 D CA 0.314 54.342 54.000 0.046 0.000 0.877 417 D CB 0.162 40.979 40.800 0.028 0.000 0.924 417 D HN 0.426 nan 8.370 nan 0.000 0.515 418 E N 1.233 121.461 120.200 0.045 0.000 2.404 418 E HA 0.057 4.407 4.350 0.000 0.000 0.261 418 E C 0.478 177.111 176.600 0.055 0.000 1.074 418 E CA -0.407 56.015 56.400 0.038 0.000 0.917 418 E CB 0.548 30.266 29.700 0.030 0.000 0.965 418 E HN 0.212 nan 8.360 nan 0.000 0.433 419 N N 1.200 119.918 118.700 0.030 0.000 2.364 419 N HA 0.006 4.746 4.740 0.000 0.000 0.264 419 N C 0.681 176.186 175.510 -0.010 0.000 1.263 419 N CA -0.310 52.755 53.050 0.024 0.000 0.959 419 N CB 0.530 39.019 38.487 0.004 0.000 1.204 419 N HN 0.405 nan 8.380 nan 0.000 0.550 420 R N -0.483 119.981 120.500 -0.061 0.000 2.096 420 R HA -0.082 4.258 4.340 0.000 0.000 0.235 420 R C 0.833 176.950 176.300 -0.305 0.000 1.127 420 R CA 1.326 57.262 56.100 -0.274 0.000 0.968 420 R CB -0.266 29.843 30.300 -0.319 0.000 0.861 420 R HN 0.560 nan 8.270 nan 0.000 0.440 421 N N 0.745 119.339 118.700 -0.176 0.000 2.142 421 N HA -0.159 4.581 4.740 0.000 0.000 0.186 421 N C 1.691 177.136 175.510 -0.108 0.000 1.023 421 N CA 1.407 54.371 53.050 -0.142 0.000 0.852 421 N CB -0.187 38.252 38.487 -0.080 0.000 0.998 421 N HN 0.400 nan 8.380 nan 0.000 0.424 422 Q N -0.009 119.750 119.800 -0.068 0.000 2.084 422 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 422 Q C 2.033 178.001 176.000 -0.053 0.000 0.978 422 Q CA 1.326 57.108 55.803 -0.036 0.000 0.844 422 Q CB -0.070 28.662 28.738 -0.009 0.000 0.898 422 Q HN 0.245 nan 8.270 nan 0.000 0.426 423 S N 0.261 115.926 115.700 -0.058 0.000 2.382 423 S HA -0.088 4.382 4.470 0.000 0.000 0.228 423 S C 1.803 176.355 174.600 -0.080 0.000 1.027 423 S CA 0.988 59.175 58.200 -0.021 0.000 0.991 423 S CB -0.024 63.236 63.200 0.101 0.000 0.823 423 S HN 0.318 nan 8.310 nan 0.000 0.469 424 M N 0.634 120.121 119.600 -0.188 0.000 2.419 424 M HA 0.160 4.640 4.480 0.000 0.000 0.264 424 M C 0.577 176.759 176.300 -0.197 0.000 1.082 424 M CA 0.825 56.010 55.300 -0.192 0.000 1.119 424 M CB -0.939 31.516 32.600 -0.242 0.000 1.398 424 M HN 0.221 nan 8.290 nan 0.000 0.453 425 L N 2.661 123.766 121.223 -0.196 0.000 2.583 425 L HA 0.037 4.377 4.340 0.000 0.000 0.239 425 L C 0.125 176.786 176.870 -0.349 0.000 1.347 425 L CA -0.439 54.212 54.840 -0.315 0.000 1.246 425 L CB -0.682 41.318 42.059 -0.099 0.000 1.496 425 L HN 0.182 nan 8.230 nan 0.000 0.413 426 D N -1.370 118.825 120.400 -0.340 0.000 3.057 426 D HA -0.059 4.581 4.640 0.000 0.000 0.246 426 D C 0.878 177.084 176.300 -0.157 0.000 1.238 426 D CA -0.464 53.430 54.000 -0.176 0.000 0.949 426 D CB 0.100 40.838 40.800 -0.103 0.000 1.086 426 D HN 0.252 nan 8.370 nan 0.000 0.487 427 Y N 0.786 121.088 120.300 0.004 0.000 2.333 427 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 427 Y C 2.799 178.704 175.900 0.008 0.000 1.144 427 Y CA 1.532 59.632 58.100 -0.001 0.000 1.228 427 Y CB -0.721 37.747 38.460 0.014 0.000 0.985 427 Y HN 0.298 nan 8.280 nan 0.000 0.542 428 T N -1.619 113.033 114.554 0.164 0.000 2.833 428 T HA -0.221 4.129 4.350 0.000 0.000 0.269 428 T C 1.931 176.687 174.700 0.093 0.000 1.054 428 T CA 1.358 63.547 62.100 0.147 0.000 1.135 428 T CB -0.274 68.659 68.868 0.109 0.000 0.869 428 T HN 0.351 nan 8.240 nan 0.000 0.466 429 R N 0.751 121.261 120.500 0.016 0.000 2.073 429 R HA 0.149 4.489 4.340 0.000 0.000 0.229 429 R C 2.465 178.739 176.300 -0.044 0.000 1.120 429 R CA 0.956 57.050 56.100 -0.009 0.000 0.967 429 R CB -0.431 29.849 30.300 -0.034 0.000 0.862 429 R HN 0.445 nan 8.270 nan 0.000 0.436 430 I N 1.327 121.824 120.570 -0.121 0.000 2.163 430 I HA -0.321 3.849 4.170 0.000 0.000 0.243 430 I C 1.634 177.498 176.117 -0.422 0.000 1.085 430 I CA 1.508 62.559 61.300 -0.415 0.000 1.347 430 I CB -0.392 37.374 38.000 -0.391 0.000 1.044 430 I HN 0.226 nan 8.210 nan 0.000 0.408 431 D N -0.044 120.265 120.400 -0.153 0.000 2.123 431 D HA -0.242 4.398 4.640 0.000 0.000 0.196 431 D C 1.926 178.069 176.300 -0.262 0.000 0.992 431 D CA 1.417 55.333 54.000 -0.140 0.000 0.833 431 D CB -0.425 40.481 40.800 0.177 0.000 0.954 431 D HN 0.379 nan 8.370 nan 0.000 0.455 432 Y N 1.185 121.369 120.300 -0.192 0.000 2.114 432 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 432 Y C 2.211 178.064 175.900 -0.079 0.000 1.143 432 Y CA 1.400 59.361 58.100 -0.232 0.000 1.135 432 Y CB -0.354 37.914 38.460 -0.321 0.000 0.980 432 Y HN -0.087 nan 8.280 nan 0.000 0.499 433 L N -0.303 120.936 121.223 0.028 0.000 2.027 433 L HA -0.243 4.097 4.340 0.000 0.000 0.206 433 L C 2.892 179.689 176.870 -0.121 0.000 1.074 433 L CA 1.413 56.267 54.840 0.023 0.000 0.745 433 L CB -1.087 41.011 42.059 0.066 0.000 0.898 433 L HN 0.568 nan 8.230 nan 0.000 0.433 434 c N -1.389 117.009 118.600 -0.338 0.000 2.440 434 c HA -0.069 4.501 4.570 0.000 0.000 0.278 434 c C 3.182 177.180 174.090 -0.152 0.000 1.295 434 c CA 0.327 56.522 56.329 -0.223 0.000 1.738 434 c CB -1.223 41.078 42.510 -0.349 0.000 1.987 434 c HN 0.609 nan 8.230 nan 0.000 0.492 435 S N 0.674 116.192 115.700 -0.304 0.000 2.383 435 S HA -0.201 4.269 4.470 0.000 0.000 0.227 435 S C 1.557 176.054 174.600 -0.172 0.000 1.026 435 S CA 1.698 59.709 58.200 -0.315 0.000 0.981 435 S CB -1.065 61.688 63.200 -0.745 0.000 0.818 435 S HN 0.784 nan 8.310 nan 0.000 0.472 436 H N 1.438 120.411 119.070 -0.161 0.000 2.363 436 H HA 0.257 4.813 4.556 0.000 0.000 0.301 436 H C 2.005 177.352 175.328 0.032 0.000 1.074 436 H CA 1.509 57.532 56.048 -0.042 0.000 1.354 436 H CB -0.353 29.331 29.762 -0.131 0.000 1.397 436 H HN 0.250 nan 8.280 nan 0.000 0.516 437 L N -0.724 120.530 121.223 0.052 0.000 2.083 437 L HA -0.227 4.113 4.340 0.000 0.000 0.209 437 L C 2.625 179.609 176.870 0.189 0.000 1.083 437 L CA 0.845 55.729 54.840 0.073 0.000 0.752 437 L CB -0.360 41.658 42.059 -0.069 0.000 0.899 437 L HN 0.463 nan 8.230 nan 0.000 0.433 438 C N -0.246 119.102 119.300 0.080 0.000 2.432 438 C HA -0.217 4.243 4.460 0.000 0.000 0.277 438 C C 2.705 177.645 174.990 -0.083 0.000 1.249 438 C CA 0.676 59.676 59.018 -0.029 0.000 1.725 438 C CB -0.830 26.827 27.740 -0.139 0.000 2.028 438 C HN 0.467 nan 8.230 nan 0.000 0.477 439 F N 0.277 120.220 119.950 -0.012 0.000 2.234 439 F HA 0.003 4.530 4.527 0.000 0.000 0.299 439 F C 2.010 177.852 175.800 0.069 0.000 1.087 439 F CA 1.251 59.262 58.000 0.020 0.000 1.340 439 F CB -0.663 38.300 39.000 -0.061 0.000 1.031 439 F HN 0.177 nan 8.300 nan 0.000 0.500 440 L N 0.502 121.867 121.223 0.238 0.000 2.056 440 L HA -0.212 4.128 4.340 0.000 0.000 0.207 440 L C 2.143 179.069 176.870 0.094 0.000 1.078 440 L CA 1.762 56.723 54.840 0.201 0.000 0.749 440 L CB -1.113 41.120 42.059 0.290 0.000 0.901 440 L HN 0.083 nan 8.230 nan 0.000 0.433 441 N N -0.126 118.543 118.700 -0.051 0.000 2.104 441 N HA -0.277 4.463 4.740 0.000 0.000 0.190 441 N C 1.969 177.350 175.510 -0.215 0.000 1.024 441 N CA 1.858 54.633 53.050 -0.458 0.000 0.853 441 N CB -0.207 37.824 38.487 -0.760 0.000 1.008 441 N HN 0.383 nan 8.380 nan 0.000 0.424 442 K N -0.270 120.089 120.400 -0.069 0.000 2.032 442 K HA -0.088 4.232 4.320 0.000 0.000 0.209 442 K C 1.838 178.501 176.600 0.105 0.000 1.048 442 K CA 1.191 57.505 56.287 0.045 0.000 0.927 442 K CB -0.406 32.155 32.500 0.101 0.000 0.712 442 K HN 0.117 nan 8.250 nan 0.000 0.441 443 V N 1.261 121.200 119.914 0.041 0.000 2.548 443 V HA -0.173 3.947 4.120 0.000 0.000 0.249 443 V C 2.014 177.998 176.094 -0.184 0.000 1.055 443 V CA 1.349 63.445 62.300 -0.339 0.000 1.065 443 V CB -0.181 31.268 31.823 -0.623 0.000 0.681 443 V HN 0.318 nan 8.190 nan 0.000 0.462 444 I N -0.334 120.182 120.570 -0.091 0.000 2.179 444 I HA -0.267 3.903 4.170 0.000 0.000 0.242 444 I C 2.563 178.646 176.117 -0.057 0.000 1.088 444 I CA 1.868 63.138 61.300 -0.052 0.000 1.357 444 I CB -0.410 37.577 38.000 -0.022 0.000 1.051 444 I HN 0.242 nan 8.210 nan 0.000 0.409 445 K N 0.415 120.771 120.400 -0.074 0.000 2.057 445 K HA -0.141 4.179 4.320 0.000 0.000 0.206 445 K C 1.996 178.583 176.600 -0.022 0.000 1.050 445 K CA 1.326 57.581 56.287 -0.054 0.000 0.935 445 K CB -0.048 32.407 32.500 -0.075 0.000 0.715 445 K HN 0.381 nan 8.250 nan 0.000 0.439 446 E N 0.091 120.289 120.200 -0.003 0.000 2.122 446 E HA -0.039 4.311 4.350 0.000 0.000 0.190 446 E C 1.441 178.045 176.600 0.007 0.000 0.977 446 E CA 0.635 57.055 56.400 0.034 0.000 0.820 446 E CB 0.380 30.161 29.700 0.136 0.000 0.770 446 E HN 0.038 nan 8.360 nan 0.000 0.462 447 K N 0.337 120.705 120.400 -0.053 0.000 2.373 447 K HA 0.030 4.350 4.320 0.000 0.000 0.200 447 K C -0.154 176.421 176.600 -0.043 0.000 1.054 447 K CA 0.162 56.410 56.287 -0.066 0.000 1.065 447 K CB 0.721 33.125 32.500 -0.161 0.000 0.886 447 K HN -0.056 nan 8.250 nan 0.000 0.546 448 D N 1.245 121.625 120.400 -0.033 0.000 2.870 448 D HA -0.134 4.506 4.640 0.000 0.000 0.228 448 D C -0.299 176.002 176.300 0.003 0.000 1.147 448 D CA 0.590 54.586 54.000 -0.006 0.000 0.757 448 D CB -1.429 39.376 40.800 0.008 0.000 1.091 448 D HN 0.090 nan 8.370 nan 0.000 0.429 449 V N -1.441 118.463 119.914 -0.015 0.000 2.655 449 V HA 0.279 4.399 4.120 0.000 0.000 0.300 449 V C 1.017 177.133 176.094 0.036 0.000 1.044 449 V CA -0.458 61.847 62.300 0.010 0.000 1.095 449 V CB 1.488 33.301 31.823 -0.017 0.000 0.952 449 V HN 0.252 nan 8.190 nan 0.000 0.485 450 N N 4.071 122.802 118.700 0.051 0.000 3.245 450 N HA 0.201 4.941 4.740 0.000 0.000 0.296 450 N C -0.606 174.901 175.510 -0.004 0.000 1.254 450 N CA -0.093 52.983 53.050 0.043 0.000 1.190 450 N CB -0.308 38.217 38.487 0.063 0.000 1.460 450 N HN 0.692 nan 8.380 nan 0.000 0.538 451 V N 2.723 122.649 119.914 0.021 0.000 2.407 451 V HA 0.261 4.381 4.120 0.000 0.000 0.278 451 V C 1.028 177.072 176.094 -0.083 0.000 1.037 451 V CA -0.310 61.973 62.300 -0.029 0.000 0.900 451 V CB 1.576 33.486 31.823 0.145 0.000 0.983 451 V HN 0.386 nan 8.190 nan 0.000 0.459 452 K N 2.845 122.876 120.400 -0.616 0.000 2.447 452 K HA 0.467 4.787 4.320 0.000 0.000 0.205 452 K C 0.445 176.263 176.600 -1.304 0.000 1.059 452 K CA 0.122 55.930 56.287 -0.798 0.000 1.065 452 K CB 1.509 33.650 32.500 -0.598 0.000 0.885 452 K HN 0.882 nan 8.250 nan 0.000 0.545 453 G N 0.571 108.525 108.800 -1.410 0.000 2.466 453 G HA2 0.316 4.276 3.960 0.000 0.000 0.291 453 G HA3 0.316 4.276 3.960 0.000 0.000 0.291 453 G C -2.497 172.100 174.900 -0.506 0.000 1.460 453 G CA -0.619 43.727 45.100 -1.257 0.000 0.791 453 G HN 0.052 nan 8.290 nan 0.000 0.505 454 Y N 0.200 120.261 120.300 -0.398 0.000 2.401 454 Y HA 0.698 5.248 4.550 0.000 0.000 0.330 454 Y C -1.518 174.392 175.900 0.018 0.000 1.071 454 Y CA -1.035 57.044 58.100 -0.034 0.000 1.049 454 Y CB 1.624 40.238 38.460 0.257 0.000 1.239 454 Y HN 0.504 nan 8.280 nan 0.000 0.437 455 L N 6.611 127.547 121.223 -0.478 0.000 2.342 455 L HA 0.791 5.131 4.340 0.000 0.000 0.276 455 L C -0.075 176.516 176.870 -0.464 0.000 0.997 455 L CA -1.072 53.577 54.840 -0.318 0.000 0.838 455 L CB 1.648 43.551 42.059 -0.261 0.000 1.224 455 L HN 0.820 nan 8.230 nan 0.000 0.416 456 A N 3.636 126.264 122.820 -0.321 0.000 2.388 456 A HA 0.217 4.537 4.320 0.000 0.000 0.257 456 A C -0.804 176.784 177.584 0.007 0.000 1.095 456 A CA -0.338 51.568 52.037 -0.218 0.000 0.791 456 A CB 0.563 19.483 19.000 -0.132 0.000 1.029 456 A HN 0.826 nan 8.150 nan 0.000 0.489 457 W N 2.280 123.534 121.300 -0.078 0.000 2.338 457 W HA 0.540 5.200 4.660 0.000 0.000 0.307 457 W C -0.348 176.226 176.519 0.092 0.000 1.167 457 W CA -0.131 57.217 57.345 0.004 0.000 1.208 457 W CB 1.330 30.804 29.460 0.023 0.000 1.228 457 W HN 0.886 nan 8.180 nan 0.000 0.499 458 A N 5.703 128.318 122.820 -0.341 0.000 2.430 458 A HA 0.362 4.682 4.320 0.000 0.000 0.300 458 A C 0.313 177.702 177.584 -0.326 0.000 1.124 458 A CA -0.723 50.833 52.037 -0.802 0.000 0.766 458 A CB 1.726 19.911 19.000 -1.358 0.000 1.328 458 A HN 0.876 nan 8.150 nan 0.000 0.424 459 L N 0.814 121.882 121.223 -0.258 0.000 1.990 459 L HA 0.091 4.431 4.340 0.000 0.000 0.213 459 L C 0.956 177.769 176.870 -0.095 0.000 1.072 459 L CA 2.200 56.981 54.840 -0.098 0.000 0.755 459 L CB -0.090 41.942 42.059 -0.044 0.000 0.889 459 L HN 0.893 nan 8.230 nan 0.000 0.432 460 G N -1.900 106.827 108.800 -0.122 0.000 2.695 460 G HA2 0.301 4.261 3.960 0.000 0.000 0.290 460 G HA3 0.301 4.261 3.960 0.000 0.000 0.290 460 G C -1.781 173.094 174.900 -0.042 0.000 1.410 460 G CA -0.683 44.372 45.100 -0.075 0.000 0.844 460 G HN -0.004 nan 8.290 nan 0.000 0.478 461 D N 0.552 120.945 120.400 -0.011 0.000 2.449 461 D HA 0.284 4.924 4.640 0.000 0.000 0.236 461 D C 0.357 176.863 176.300 0.345 0.000 1.149 461 D CA 0.729 54.815 54.000 0.144 0.000 0.878 461 D CB 1.099 41.934 40.800 0.058 0.000 1.198 461 D HN 0.571 nan 8.370 nan 0.000 0.446 462 N N -0.375 118.594 118.700 0.447 0.000 3.277 462 N HA 0.116 4.856 4.740 0.000 0.000 0.278 462 N C -1.573 174.009 175.510 0.120 0.000 1.544 462 N CA -0.872 52.403 53.050 0.374 0.000 0.869 462 N CB 0.159 38.718 38.487 0.119 0.000 1.584 462 N HN 0.311 nan 8.380 nan 0.000 0.564 463 Y N 0.565 120.740 120.300 -0.209 0.000 2.402 463 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 463 Y C -0.005 175.610 175.900 -0.475 0.000 1.076 463 Y CA -0.208 57.443 58.100 -0.748 0.000 1.299 463 Y CB 0.615 38.688 38.460 -0.644 0.000 1.197 463 Y HN 0.682 nan 8.280 nan 0.000 0.517 464 E N 5.913 125.410 120.200 -1.171 0.000 2.146 464 E HA 0.260 4.610 4.350 0.000 0.000 0.282 464 E C -1.369 174.576 176.600 -1.092 0.000 0.989 464 E CA -0.539 55.395 56.400 -0.777 0.000 0.799 464 E CB 0.113 29.671 29.700 -0.236 0.000 1.088 464 E HN 0.486 nan 8.360 nan 0.000 0.397 465 F N 4.543 124.154 119.950 -0.565 0.000 2.623 465 F HA -0.052 4.476 4.527 0.000 0.000 0.386 465 F C 1.383 177.146 175.800 -0.063 0.000 1.068 465 F CA 1.568 59.402 58.000 -0.277 0.000 1.265 465 F CB -0.147 38.743 39.000 -0.184 0.000 1.026 465 F HN 0.805 nan 8.300 nan 0.000 0.568 466 N N -0.743 118.203 118.700 0.410 0.000 2.951 466 N HA -0.248 4.492 4.740 0.000 0.000 0.218 466 N C 0.506 176.117 175.510 0.169 0.000 0.858 466 N CA 1.402 54.667 53.050 0.359 0.000 1.050 466 N CB -0.609 38.061 38.487 0.306 0.000 1.012 466 N HN 0.452 nan 8.380 nan 0.000 0.611 467 K N 0.378 120.771 120.400 -0.011 0.000 2.438 467 K HA 0.348 4.668 4.320 0.000 0.000 0.206 467 K C 1.424 177.939 176.600 -0.142 0.000 1.081 467 K CA 0.713 56.973 56.287 -0.046 0.000 1.053 467 K CB 0.678 33.149 32.500 -0.048 0.000 0.908 467 K HN 0.370 nan 8.250 nan 0.000 0.556 468 G N 1.959 110.593 108.800 -0.277 0.000 2.611 468 G HA2 -0.341 3.619 3.960 0.000 0.000 0.301 468 G HA3 -0.341 3.619 3.960 0.000 0.000 0.301 468 G C 0.244 174.704 174.900 -0.735 0.000 1.233 468 G CA 0.365 45.274 45.100 -0.318 0.000 0.993 468 G HN 0.224 nan 8.290 nan 0.000 0.553 469 F N 1.948 121.821 119.950 -0.129 0.000 2.684 469 F HA 0.341 4.868 4.527 0.000 0.000 0.298 469 F C 2.409 178.170 175.800 -0.065 0.000 1.120 469 F CA 0.854 58.724 58.000 -0.215 0.000 1.332 469 F CB 0.609 39.266 39.000 -0.571 0.000 0.986 469 F HN 0.557 nan 8.300 nan 0.000 0.524 470 T N -2.235 112.339 114.554 0.032 0.000 3.113 470 T HA 0.197 4.547 4.350 0.000 0.000 0.256 470 T C 0.505 175.219 174.700 0.023 0.000 1.131 470 T CA 0.569 62.697 62.100 0.047 0.000 1.074 470 T CB -0.675 68.212 68.868 0.030 0.000 0.944 470 T HN 0.041 nan 8.240 nan 0.000 0.516 471 V N -2.246 117.670 119.914 0.005 0.000 3.078 471 V HA 0.770 4.890 4.120 0.000 0.000 0.311 471 V C -1.215 174.896 176.094 0.028 0.000 1.138 471 V CA -1.780 60.495 62.300 -0.042 0.000 1.007 471 V CB 2.175 33.917 31.823 -0.134 0.000 1.045 471 V HN 0.148 nan 8.190 nan 0.000 0.432 472 R N 1.597 122.075 120.500 -0.036 0.000 2.534 472 R HA 0.621 4.961 4.340 0.000 0.000 0.301 472 R C -0.986 175.265 176.300 -0.082 0.000 0.961 472 R CA -0.430 55.702 56.100 0.053 0.000 0.871 472 R CB 2.116 32.460 30.300 0.074 0.000 1.170 472 R HN 0.825 nan 8.270 nan 0.000 0.446 473 F N -0.092 119.880 119.950 0.037 0.000 2.706 473 F HA 0.255 4.782 4.527 0.000 0.000 0.308 473 F C 1.490 177.268 175.800 -0.037 0.000 1.095 473 F CA -0.330 57.689 58.000 0.031 0.000 1.244 473 F CB 1.056 40.169 39.000 0.189 0.000 1.063 473 F HN 0.645 nan 8.300 nan 0.000 0.582 474 G N 0.227 109.090 108.800 0.105 0.000 2.527 474 G HA2 0.293 4.253 3.960 0.000 0.000 0.248 474 G HA3 0.293 4.253 3.960 0.000 0.000 0.248 474 G C 0.485 175.399 174.900 0.022 0.000 1.231 474 G CA -0.317 44.792 45.100 0.016 0.000 0.838 474 G HN 0.100 nan 8.290 nan 0.000 0.570 475 L N 0.922 122.150 121.223 0.009 0.000 2.492 475 L HA 0.167 4.507 4.340 0.000 0.000 0.223 475 L C 1.692 178.584 176.870 0.037 0.000 1.132 475 L CA 0.809 55.672 54.840 0.039 0.000 0.850 475 L CB -0.290 41.807 42.059 0.063 0.000 0.966 475 L HN 0.574 nan 8.230 nan 0.000 0.454 476 S N -2.371 113.337 115.700 0.013 0.000 2.542 476 S HA 0.501 4.971 4.470 0.000 0.000 0.293 476 S C -0.958 173.648 174.600 0.010 0.000 1.089 476 S CA -0.721 57.486 58.200 0.011 0.000 0.961 476 S CB 1.456 64.643 63.200 -0.023 0.000 1.062 476 S HN 0.056 nan 8.310 nan 0.000 0.483 477 Y N 2.409 122.640 120.300 -0.115 0.000 2.308 477 Y HA 0.691 5.241 4.550 0.000 0.000 0.329 477 Y C -0.768 174.987 175.900 -0.242 0.000 1.111 477 Y CA -0.829 57.175 58.100 -0.161 0.000 1.179 477 Y CB 0.691 39.064 38.460 -0.145 0.000 1.201 477 Y HN 0.694 nan 8.280 nan 0.000 0.483 478 I N 5.612 125.593 120.570 -0.983 0.000 2.465 478 I HA 0.180 4.350 4.170 0.000 0.000 0.291 478 I C -1.013 174.189 176.117 -1.525 0.000 1.014 478 I CA -1.004 59.679 61.300 -1.030 0.000 1.093 478 I CB 1.634 39.049 38.000 -0.974 0.000 1.267 478 I HN 0.571 nan 8.210 nan 0.000 0.431 479 D N 5.237 125.107 120.400 -0.884 0.000 2.325 479 D HA 0.077 4.717 4.640 0.000 0.000 0.251 479 D C 0.446 176.403 176.300 -0.570 0.000 1.196 479 D CA -0.037 53.612 54.000 -0.585 0.000 0.866 479 D CB 0.688 41.394 40.800 -0.157 0.000 1.101 479 D HN 0.385 nan 8.370 nan 0.000 0.476 480 W N 2.672 123.862 121.300 -0.183 0.000 2.611 480 W HA -0.028 4.632 4.660 0.000 0.000 0.251 480 W C 1.609 178.040 176.519 -0.147 0.000 1.265 480 W CA -0.499 56.720 57.345 -0.209 0.000 1.295 480 W CB 0.103 29.393 29.460 -0.283 0.000 1.129 480 W HN 0.368 nan 8.180 nan 0.000 0.630 481 N N 0.133 118.860 118.700 0.045 0.000 2.463 481 N HA -0.060 4.680 4.740 0.000 0.000 0.181 481 N C -0.035 175.475 175.510 -0.002 0.000 1.078 481 N CA 0.950 54.016 53.050 0.027 0.000 0.902 481 N CB -0.039 38.460 38.487 0.019 0.000 0.970 481 N HN 0.025 nan 8.380 nan 0.000 0.451 482 N N 0.057 118.731 118.700 -0.044 0.000 2.969 482 N HA -0.016 4.724 4.740 0.000 0.000 0.230 482 N C 0.216 175.647 175.510 -0.132 0.000 1.397 482 N CA -0.139 52.873 53.050 -0.063 0.000 0.762 482 N CB 0.401 38.850 38.487 -0.064 0.000 1.495 482 N HN -0.177 nan 8.380 nan 0.000 0.583 483 V N 0.436 120.291 119.914 -0.098 0.000 3.510 483 V HA 0.069 4.189 4.120 0.000 0.000 0.270 483 V C 1.610 177.533 176.094 -0.285 0.000 1.201 483 V CA 1.327 63.534 62.300 -0.155 0.000 1.166 483 V CB -0.861 30.984 31.823 0.037 0.000 0.825 483 V HN 0.421 nan 8.190 nan 0.000 0.484 484 T N 0.855 115.139 114.554 -0.450 0.000 2.622 484 T HA -0.104 4.246 4.350 0.000 0.000 0.266 484 T C 0.680 175.053 174.700 -0.546 0.000 1.047 484 T CA 1.829 63.391 62.100 -0.896 0.000 1.159 484 T CB -0.384 68.044 68.868 -0.733 0.000 0.863 484 T HN 0.590 nan 8.240 nan 0.000 0.422 485 D N 1.301 121.496 120.400 -0.341 0.000 2.372 485 D HA 0.372 5.012 4.640 0.000 0.000 0.243 485 D C 0.012 176.189 176.300 -0.205 0.000 1.121 485 D CA 0.101 53.958 54.000 -0.238 0.000 0.898 485 D CB 0.637 41.337 40.800 -0.166 0.000 1.202 485 D HN 0.068 nan 8.370 nan 0.000 0.428 486 R N 1.552 121.958 120.500 -0.156 0.000 2.371 486 R HA 0.335 4.675 4.340 0.000 0.000 0.312 486 R C -1.110 175.145 176.300 -0.074 0.000 0.980 486 R CA -0.617 55.410 56.100 -0.121 0.000 0.867 486 R CB 1.081 31.315 30.300 -0.110 0.000 1.163 486 R HN 0.155 nan 8.270 nan 0.000 0.492 487 D N 3.136 123.519 120.400 -0.029 0.000 2.233 487 D HA 0.198 4.838 4.640 0.000 0.000 0.240 487 D C 0.161 176.460 176.300 -0.001 0.000 1.074 487 D CA -0.436 53.554 54.000 -0.017 0.000 0.838 487 D CB 1.500 42.297 40.800 -0.006 0.000 1.124 487 D HN 0.261 nan 8.370 nan 0.000 0.475 488 L N 2.405 123.620 121.223 -0.014 0.000 2.540 488 L HA 0.017 4.357 4.340 0.000 0.000 0.276 488 L C 1.334 178.203 176.870 -0.002 0.000 1.212 488 L CA 0.349 55.191 54.840 0.003 0.000 0.893 488 L CB 0.223 42.287 42.059 0.008 0.000 1.138 488 L HN 0.109 nan 8.230 nan 0.000 0.491 489 K N 2.721 123.127 120.400 0.010 0.000 2.140 489 K HA 0.148 4.468 4.320 0.000 0.000 0.237 489 K C 0.982 177.568 176.600 -0.023 0.000 1.045 489 K CA -0.901 55.373 56.287 -0.023 0.000 0.896 489 K CB 0.612 33.105 32.500 -0.012 0.000 1.122 489 K HN 0.353 nan 8.250 nan 0.000 0.503 490 K N 0.801 121.148 120.400 -0.089 0.000 2.103 490 K HA -0.167 4.154 4.320 0.000 0.000 0.207 490 K C 2.194 178.826 176.600 0.055 0.000 1.048 490 K CA 2.123 58.361 56.287 -0.082 0.000 0.930 490 K CB -0.545 31.764 32.500 -0.320 0.000 0.716 490 K HN 0.714 nan 8.250 nan 0.000 0.444 491 S N 0.001 115.731 115.700 0.051 0.000 2.356 491 S HA -0.105 4.365 4.470 0.000 0.000 0.223 491 S C 2.300 177.082 174.600 0.303 0.000 1.032 491 S CA 1.342 59.663 58.200 0.202 0.000 1.005 491 S CB -0.967 62.299 63.200 0.109 0.000 0.867 491 S HN 0.345 nan 8.310 nan 0.000 0.449 492 G N 1.260 110.164 108.800 0.173 0.000 2.422 492 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 492 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 492 G C 1.531 176.524 174.900 0.155 0.000 1.146 492 G CA 0.802 46.006 45.100 0.174 0.000 0.769 492 G HN 0.636 nan 8.290 nan 0.000 0.547 493 Q N -1.160 118.716 119.800 0.127 0.000 2.119 493 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 493 Q C 2.160 178.241 176.000 0.135 0.000 0.972 493 Q CA 1.320 57.181 55.803 0.098 0.000 0.847 493 Q CB -0.265 28.520 28.738 0.077 0.000 0.903 493 Q HN 0.705 nan 8.270 nan 0.000 0.433 494 W N 0.306 121.659 121.300 0.088 0.000 2.355 494 W HA -0.275 4.385 4.660 0.000 0.000 0.309 494 W C 1.942 178.581 176.519 0.199 0.000 1.206 494 W CA 1.357 58.776 57.345 0.124 0.000 1.284 494 W CB -0.510 29.016 29.460 0.110 0.000 1.145 494 W HN 0.146 nan 8.180 nan 0.000 0.502 495 Y N 1.658 121.712 120.300 -0.410 0.000 2.224 495 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 495 Y C 2.758 178.420 175.900 -0.396 0.000 1.146 495 Y CA 2.465 60.139 58.100 -0.711 0.000 1.182 495 Y CB -1.185 37.133 38.460 -0.237 0.000 0.983 495 Y HN 0.268 nan 8.280 nan 0.000 0.524 496 Q N -0.883 118.818 119.800 -0.165 0.000 2.061 496 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 496 Q C 1.886 177.755 176.000 -0.218 0.000 0.984 496 Q CA 2.511 58.203 55.803 -0.186 0.000 0.846 496 Q CB -0.179 28.508 28.738 -0.084 0.000 0.902 496 Q HN 0.425 nan 8.270 nan 0.000 0.421 497 T N 0.545 114.975 114.554 -0.205 0.000 2.821 497 T HA -0.123 4.227 4.350 0.000 0.000 0.267 497 T C 1.235 175.780 174.700 -0.259 0.000 1.046 497 T CA 1.100 63.090 62.100 -0.184 0.000 1.139 497 T CB -0.400 68.414 68.868 -0.090 0.000 0.871 497 T HN 0.387 nan 8.240 nan 0.000 0.454 498 F N 1.773 121.363 119.950 -0.599 0.000 2.126 498 F HA -0.072 4.455 4.527 0.000 0.000 0.299 498 F C 1.882 177.364 175.800 -0.529 0.000 1.096 498 F CA 1.144 58.788 58.000 -0.594 0.000 1.255 498 F CB -0.406 38.018 39.000 -0.960 0.000 0.997 498 F HN 0.093 nan 8.300 nan 0.000 0.479 499 I N -0.732 119.573 120.570 -0.442 0.000 2.252 499 I HA -0.194 3.976 4.170 0.000 0.000 0.245 499 I C 0.490 176.405 176.117 -0.337 0.000 1.102 499 I CA 1.145 62.170 61.300 -0.459 0.000 1.385 499 I CB -0.419 37.339 38.000 -0.404 0.000 1.064 499 I HN -0.006 nan 8.210 nan 0.000 0.414 500 S N 1.926 117.467 115.700 -0.265 0.000 2.259 500 S HA 0.346 4.816 4.470 0.000 0.000 0.181 500 S C -2.194 172.310 174.600 -0.160 0.000 1.589 500 S CA -0.971 57.122 58.200 -0.178 0.000 1.234 500 S CB 0.876 64.000 63.200 -0.127 0.000 1.119 500 S HN 0.099 nan 8.310 nan 0.000 0.458 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 501 P CB 0.000 31.598 31.700 -0.170 0.000 0.726