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 1w9d_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 QWYQSFISP 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 0.000 176.575 176.600 -0.042 0.000 1.382 3 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 3 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 4 I N 2.869 123.408 120.570 -0.053 0.000 2.395 4 I HA 0.263 4.433 4.170 0.000 0.000 0.289 4 I C 0.335 176.387 176.117 -0.108 0.000 1.023 4 I CA -0.034 61.216 61.300 -0.083 0.000 1.350 4 I CB 1.440 39.380 38.000 -0.100 0.000 1.409 4 I HN 0.256 nan 8.210 nan 0.000 0.507 5 T N 5.262 119.742 114.554 -0.124 0.000 2.792 5 T HA 0.414 4.764 4.350 0.000 0.000 0.280 5 T C -0.654 173.910 174.700 -0.225 0.000 0.990 5 T CA -0.345 61.668 62.100 -0.146 0.000 0.960 5 T CB 0.964 69.781 68.868 -0.084 0.000 0.939 5 T HN 0.530 nan 8.240 nan 0.000 0.439 6 c N 3.122 121.492 118.600 -0.384 0.000 2.507 6 c HA 0.515 5.085 4.570 0.000 0.000 0.319 6 c C 0.266 174.189 174.090 -0.278 0.000 1.208 6 c CA -1.094 54.901 56.329 -0.556 0.000 1.619 6 c CB 1.335 42.958 42.510 -1.480 0.000 2.230 6 c HN 0.850 nan 8.230 nan 0.000 0.492 7 Q N 0.913 120.694 119.800 -0.031 0.000 2.293 7 Q HA 0.231 4.571 4.340 0.000 0.000 0.251 7 Q C 0.451 176.720 176.000 0.449 0.000 0.930 7 Q CA 0.127 56.045 55.803 0.193 0.000 0.893 7 Q CB 1.305 30.199 28.738 0.260 0.000 1.215 7 Q HN 0.686 nan 8.270 nan 0.000 0.425 8 E N 0.585 120.996 120.200 0.351 0.000 2.465 8 E HA 0.114 4.464 4.350 0.000 0.000 0.209 8 E C -0.320 176.449 176.600 0.281 0.000 0.951 8 E CA 0.114 56.735 56.400 0.369 0.000 0.997 8 E CB 0.685 30.525 29.700 0.235 0.000 1.025 8 E HN 0.492 nan 8.360 nan 0.000 0.500 9 N N 0.817 119.524 118.700 0.012 0.000 2.312 9 N HA 0.325 5.065 4.740 0.000 0.000 0.296 9 N C -0.638 174.428 175.510 -0.740 0.000 1.193 9 N CA -0.548 52.377 53.050 -0.209 0.000 0.773 9 N CB 2.048 40.492 38.487 -0.071 0.000 1.435 9 N HN -0.089 nan 8.380 nan 0.000 0.484 10 L N 1.838 122.697 121.223 -0.607 0.000 2.461 10 L HA 0.245 4.585 4.340 0.000 0.000 0.272 10 L C -1.489 175.171 176.870 -0.350 0.000 1.197 10 L CA -1.110 53.372 54.840 -0.596 0.000 0.836 10 L CB -0.057 41.868 42.059 -0.224 0.000 1.105 10 L HN 0.335 nan 8.230 nan 0.000 0.477 11 P HA 0.338 nan 4.420 nan 0.000 0.284 11 P C -1.204 175.885 177.300 -0.352 0.000 1.258 11 P CA -0.415 62.525 63.100 -0.267 0.000 0.824 11 P CB 0.948 32.584 31.700 -0.107 0.000 1.038 12 F N 0.058 120.027 119.950 0.032 0.000 2.399 12 F HA 0.352 4.879 4.527 0.000 0.000 0.328 12 F C 1.676 177.480 175.800 0.007 0.000 1.084 12 F CA -0.121 57.894 58.000 0.026 0.000 1.053 12 F CB 1.515 40.541 39.000 0.042 0.000 1.209 12 F HN 0.340 nan 8.300 nan 0.000 0.502 13 T N -3.983 110.693 114.554 0.204 0.000 3.170 13 T HA 0.065 4.415 4.350 0.000 0.000 0.288 13 T C 1.052 175.820 174.700 0.114 0.000 0.992 13 T CA 0.059 62.228 62.100 0.116 0.000 0.909 13 T CB -1.075 67.835 68.868 0.070 0.000 1.133 13 T HN 0.760 nan 8.240 nan 0.000 0.530 14 c N 0.517 119.192 118.600 0.126 0.000 2.539 14 c HA 0.513 5.083 4.570 0.000 0.000 0.271 14 c C 2.533 176.700 174.090 0.129 0.000 1.412 14 c CA -0.135 56.260 56.329 0.109 0.000 1.729 14 c CB -1.762 40.788 42.510 0.066 0.000 1.739 14 c HN 0.575 nan 8.230 nan 0.000 0.570 15 G N 0.854 109.683 108.800 0.048 0.000 2.848 15 G HA2 -0.042 3.918 3.960 0.000 0.000 0.208 15 G HA3 -0.042 3.918 3.960 0.000 0.000 0.208 15 G C 0.497 175.566 174.900 0.281 0.000 1.152 15 G CA 0.023 45.118 45.100 -0.008 0.000 0.789 15 G HN 0.555 nan 8.290 nan 0.000 0.531 16 N N 1.353 120.192 118.700 0.232 0.000 2.415 16 N HA 0.084 4.824 4.740 0.000 0.000 0.246 16 N C 1.737 177.391 175.510 0.239 0.000 1.078 16 N CA 0.276 53.452 53.050 0.210 0.000 0.942 16 N CB 1.069 39.633 38.487 0.128 0.000 1.140 16 N HN 0.052 nan 8.380 nan 0.000 0.501 17 T N -0.415 114.290 114.554 0.251 0.000 3.077 17 T HA -0.074 4.276 4.350 0.000 0.000 0.269 17 T C 0.738 175.479 174.700 0.067 0.000 1.146 17 T CA 0.778 62.978 62.100 0.166 0.000 1.091 17 T CB 0.057 68.972 68.868 0.078 0.000 0.892 17 T HN 0.315 nan 8.240 nan 0.000 0.533 18 D N 1.325 121.768 120.400 0.071 0.000 2.277 18 D HA 0.188 4.828 4.640 0.000 0.000 0.208 18 D C 2.157 178.476 176.300 0.032 0.000 0.962 18 D CA 1.080 55.101 54.000 0.034 0.000 0.865 18 D CB -0.073 40.749 40.800 0.035 0.000 0.939 18 D HN 0.630 nan 8.370 nan 0.000 0.510 19 A N -0.185 122.671 122.820 0.061 0.000 1.942 19 A HA 0.208 4.528 4.320 0.000 0.000 0.209 19 A C 0.733 178.354 177.584 0.061 0.000 1.214 19 A CA 0.181 52.249 52.037 0.052 0.000 0.686 19 A CB 0.351 19.389 19.000 0.062 0.000 0.871 19 A HN 0.175 nan 8.150 nan 0.000 0.460 20 L N 1.208 122.505 121.223 0.124 0.000 2.406 20 L HA 0.604 4.944 4.340 0.000 0.000 0.272 20 L C -1.156 175.806 176.870 0.153 0.000 0.980 20 L CA -0.399 54.549 54.840 0.180 0.000 0.831 20 L CB 1.696 43.933 42.059 0.296 0.000 1.253 20 L HN 0.569 nan 8.230 nan 0.000 0.406 21 N N 0.510 119.132 118.700 -0.130 0.000 3.106 21 N HA 0.343 5.083 4.740 0.000 0.000 0.253 21 N C 0.235 175.134 175.510 -1.019 0.000 1.506 21 N CA -0.269 52.298 53.050 -0.806 0.000 0.876 21 N CB 0.609 38.815 38.487 -0.468 0.000 1.452 21 N HN 0.264 nan 8.380 nan 0.000 0.542 22 S N -0.961 113.916 115.700 -1.372 0.000 2.419 22 S HA -0.150 4.320 4.470 0.000 0.000 0.235 22 S C 1.190 175.736 174.600 -0.091 0.000 1.019 22 S CA 1.324 59.101 58.200 -0.704 0.000 0.982 22 S CB -0.885 61.968 63.200 -0.578 0.000 0.789 22 S HN 0.499 nan 8.310 nan 0.000 0.490 23 S N 1.736 117.345 115.700 -0.152 0.000 2.507 23 S HA 0.039 4.509 4.470 0.000 0.000 0.235 23 S C 1.891 176.490 174.600 -0.001 0.000 0.988 23 S CA 0.871 59.045 58.200 -0.042 0.000 0.944 23 S CB -0.420 62.735 63.200 -0.074 0.000 0.762 23 S HN 0.665 nan 8.310 nan 0.000 0.526 24 S N 0.848 116.553 115.700 0.008 0.000 2.453 24 S HA 0.154 4.624 4.470 0.000 0.000 0.231 24 S C 0.359 174.861 174.600 -0.162 0.000 1.005 24 S CA 0.646 58.801 58.200 -0.075 0.000 0.949 24 S CB -0.088 63.045 63.200 -0.111 0.000 0.774 24 S HN 0.375 nan 8.310 nan 0.000 0.510 25 F N 1.407 121.303 119.950 -0.090 0.000 2.410 25 F HA 0.434 4.961 4.527 0.000 0.000 0.324 25 F C 1.055 176.839 175.800 -0.027 0.000 1.093 25 F CA -1.268 56.652 58.000 -0.134 0.000 1.028 25 F CB 0.209 39.004 39.000 -0.342 0.000 1.309 25 F HN -0.235 nan 8.300 nan 0.000 0.499 26 S N 0.232 116.065 115.700 0.222 0.000 2.568 26 S HA 0.011 4.481 4.470 0.000 0.000 0.282 26 S C 1.277 176.009 174.600 0.220 0.000 1.338 26 S CA 0.062 58.377 58.200 0.191 0.000 1.045 26 S CB 0.855 64.177 63.200 0.203 0.000 0.873 26 S HN 0.751 nan 8.310 nan 0.000 0.516 27 S N 1.739 117.527 115.700 0.148 0.000 2.402 27 S HA -0.219 4.251 4.470 0.000 0.000 0.233 27 S C 1.206 175.894 174.600 0.145 0.000 1.030 27 S CA 1.578 59.856 58.200 0.130 0.000 1.003 27 S CB -0.472 62.779 63.200 0.085 0.000 0.813 27 S HN 0.883 nan 8.310 nan 0.000 0.477 28 D N -0.222 120.266 120.400 0.147 0.000 2.339 28 D HA 0.068 4.708 4.640 0.000 0.000 0.217 28 D C 0.164 176.536 176.300 0.120 0.000 1.050 28 D CA -0.626 53.447 54.000 0.122 0.000 0.856 28 D CB -0.800 40.058 40.800 0.096 0.000 0.922 28 D HN 0.436 nan 8.370 nan 0.000 0.518 29 F N 1.607 121.556 119.950 -0.002 0.000 2.578 29 F HA 0.163 4.691 4.527 0.000 0.000 0.381 29 F C 0.588 176.234 175.800 -0.258 0.000 1.069 29 F CA -0.226 57.688 58.000 -0.143 0.000 1.231 29 F CB 0.340 39.237 39.000 -0.173 0.000 1.086 29 F HN -0.187 nan 8.300 nan 0.000 0.564 30 I N 6.647 126.900 120.570 -0.527 0.000 2.395 30 I HA 0.147 4.317 4.170 0.000 0.000 0.289 30 I C -0.796 175.061 176.117 -0.433 0.000 1.023 30 I CA -0.205 60.904 61.300 -0.317 0.000 1.350 30 I CB 0.570 38.448 38.000 -0.205 0.000 1.409 30 I HN 0.366 nan 8.210 nan 0.000 0.507 31 F N 3.787 123.795 119.950 0.097 0.000 2.529 31 F HA 0.763 5.290 4.527 0.000 0.000 0.320 31 F C 0.585 176.453 175.800 0.113 0.000 1.118 31 F CA -0.401 57.704 58.000 0.176 0.000 0.915 31 F CB 2.037 41.115 39.000 0.131 0.000 1.161 31 F HN 0.515 nan 8.300 nan 0.000 0.445 32 G N 0.886 109.936 108.800 0.416 0.000 2.500 32 G HA2 0.610 4.570 3.960 0.000 0.000 0.299 32 G HA3 0.610 4.570 3.960 0.000 0.000 0.299 32 G C -1.709 173.401 174.900 0.351 0.000 1.242 32 G CA -0.142 45.145 45.100 0.312 0.000 0.859 32 G HN 0.876 nan 8.290 nan 0.000 0.481 33 V N -3.191 116.877 119.914 0.258 0.000 3.167 33 V HA 1.027 5.147 4.120 0.000 0.000 0.310 33 V C -0.027 176.198 176.094 0.218 0.000 1.207 33 V CA -0.400 62.012 62.300 0.187 0.000 1.059 33 V CB 1.150 33.064 31.823 0.152 0.000 1.079 33 V HN 2.292 nan 8.190 nan 0.000 0.446 34 A N 0.668 123.555 122.820 0.112 0.000 2.479 34 A HA 1.067 5.387 4.320 0.000 0.000 0.296 34 A C -0.270 177.238 177.584 -0.125 0.000 1.121 34 A CA 0.022 52.116 52.037 0.095 0.000 0.743 34 A CB 1.792 20.933 19.000 0.235 0.000 1.323 34 A HN 2.493 nan 8.150 nan 0.000 0.415 35 S N -0.671 115.007 115.700 -0.037 0.000 2.672 35 S HA 0.854 5.324 4.470 0.000 0.000 0.271 35 S C -0.645 173.998 174.600 0.072 0.000 1.171 35 S CA 0.128 58.236 58.200 -0.154 0.000 0.817 35 S CB 1.013 64.232 63.200 0.030 0.000 1.150 35 S HN 2.366 nan 8.310 nan 0.000 0.478 36 S N -0.250 115.457 115.700 0.013 0.000 2.564 36 S HA 0.790 5.260 4.470 0.000 0.000 0.274 36 S C 0.986 175.599 174.600 0.022 0.000 1.124 36 S CA -0.330 57.770 58.200 -0.165 0.000 0.869 36 S CB 1.160 63.815 63.200 -0.907 0.000 1.105 36 S HN 1.865 nan 8.310 nan 0.000 0.472 37 A N 1.714 124.612 122.820 0.130 0.000 1.865 37 A HA -0.055 4.265 4.320 0.000 0.000 0.217 37 A C 1.851 179.545 177.584 0.184 0.000 1.191 37 A CA 2.018 54.199 52.037 0.239 0.000 0.623 37 A CB -1.641 17.568 19.000 0.347 0.000 0.826 37 A HN 1.184 nan 8.150 nan 0.000 0.444 38 Y N 0.765 121.128 120.300 0.104 0.000 2.207 38 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 38 Y C 2.479 178.369 175.900 -0.017 0.000 1.156 38 Y CA 2.284 60.430 58.100 0.077 0.000 1.182 38 Y CB -0.330 38.214 38.460 0.139 0.000 0.979 38 Y HN 0.483 nan 8.280 nan 0.000 0.521 39 Q N -0.501 119.232 119.800 -0.112 0.000 2.297 39 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 39 Q C 1.925 177.898 176.000 -0.044 0.000 0.962 39 Q CA 1.705 57.418 55.803 -0.151 0.000 0.879 39 Q CB 0.047 28.682 28.738 -0.171 0.000 0.947 39 Q HN 0.789 nan 8.270 nan 0.000 0.462 40 I N -4.373 116.203 120.570 0.010 0.000 4.471 40 I HA 0.159 4.329 4.170 0.000 0.000 0.326 40 I C 1.397 177.586 176.117 0.120 0.000 1.300 40 I CA -0.006 61.352 61.300 0.097 0.000 1.237 40 I CB 0.267 38.345 38.000 0.129 0.000 1.195 40 I HN -0.111 nan 8.210 nan 0.000 0.427 41 E N 2.645 122.899 120.200 0.091 0.000 2.033 41 E HA 0.310 4.660 4.350 0.000 0.000 0.189 41 E C 1.007 177.630 176.600 0.040 0.000 0.979 41 E CA 0.909 57.369 56.400 0.100 0.000 0.802 41 E CB -0.082 29.670 29.700 0.086 0.000 0.763 41 E HN 0.622 nan 8.360 nan 0.000 0.449 42 G N 0.051 108.821 108.800 -0.049 0.000 2.619 42 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 42 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 42 G C 0.497 175.321 174.900 -0.127 0.000 1.256 42 G CA -0.143 44.906 45.100 -0.085 0.000 0.826 42 G HN 0.143 nan 8.290 nan 0.000 0.619 43 T N -0.769 113.714 114.554 -0.119 0.000 3.055 43 T HA 0.194 4.544 4.350 0.000 0.000 0.265 43 T C 1.800 176.371 174.700 -0.216 0.000 1.111 43 T CA 1.025 63.056 62.100 -0.114 0.000 1.118 43 T CB 0.066 68.896 68.868 -0.064 0.000 0.909 43 T HN 1.320 nan 8.240 nan 0.000 0.501 44 I N 2.142 122.521 120.570 -0.319 0.000 2.821 44 I HA 0.303 4.473 4.170 0.000 0.000 0.294 44 I C 1.375 177.021 176.117 -0.786 0.000 1.210 44 I CA 1.508 62.510 61.300 -0.497 0.000 1.430 44 I CB -0.188 37.484 38.000 -0.545 0.000 1.356 44 I HN 0.595 nan 8.210 nan 0.000 0.563 45 G N 5.984 114.472 108.800 -0.521 0.000 2.159 45 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 45 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 45 G C 0.149 174.927 174.900 -0.203 0.000 0.977 45 G CA 0.552 45.408 45.100 -0.407 0.000 0.652 45 G HN 0.954 nan 8.290 nan 0.000 0.531 46 R N -0.786 119.616 120.500 -0.162 0.000 2.867 46 R HA 0.761 5.101 4.340 0.000 0.000 0.268 46 R C 0.654 176.943 176.300 -0.019 0.000 1.014 46 R CA -0.428 55.648 56.100 -0.039 0.000 0.946 46 R CB 0.634 30.938 30.300 0.006 0.000 1.208 46 R HN 0.605 nan 8.270 nan 0.000 0.477 47 G N 0.805 109.618 108.800 0.022 0.000 2.588 47 G HA2 0.382 4.342 3.960 0.000 0.000 0.278 47 G HA3 0.382 4.342 3.960 0.000 0.000 0.278 47 G C -0.503 174.399 174.900 0.004 0.000 1.307 47 G CA -1.115 43.988 45.100 0.004 0.000 1.016 47 G HN 0.361 nan 8.290 nan 0.000 0.503 48 L N 0.801 122.011 121.223 -0.023 0.000 2.334 48 L HA 0.351 4.691 4.340 0.000 0.000 0.277 48 L C 0.063 176.920 176.870 -0.022 0.000 1.075 48 L CA -0.871 53.953 54.840 -0.027 0.000 0.804 48 L CB 1.458 43.474 42.059 -0.072 0.000 1.174 48 L HN 0.785 nan 8.230 nan 0.000 0.438 49 N N 1.644 120.359 118.700 0.025 0.000 2.653 49 N HA 0.356 5.096 4.740 0.000 0.000 0.294 49 N C 0.641 176.152 175.510 0.002 0.000 1.305 49 N CA -0.992 52.073 53.050 0.025 0.000 0.827 49 N CB 0.810 39.373 38.487 0.127 0.000 1.415 49 N HN 0.610 nan 8.380 nan 0.000 0.546 50 I N -4.457 116.103 120.570 -0.016 0.000 2.700 50 I HA 0.074 4.244 4.170 0.000 0.000 0.261 50 I C 0.705 176.717 176.117 -0.175 0.000 1.219 50 I CA 0.757 61.996 61.300 -0.101 0.000 1.463 50 I CB -0.248 37.667 38.000 -0.143 0.000 1.092 50 I HN 0.449 nan 8.210 nan 0.000 0.452 51 W N 2.115 123.340 121.300 -0.125 0.000 2.476 51 W HA -0.047 4.613 4.660 0.000 0.000 0.281 51 W C 2.239 178.674 176.519 -0.139 0.000 1.230 51 W CA 0.914 58.094 57.345 -0.274 0.000 1.287 51 W CB -0.011 28.936 29.460 -0.855 0.000 1.108 51 W HN 0.154 nan 8.180 nan 0.000 0.567 52 D N -0.744 119.732 120.400 0.126 0.000 2.097 52 D HA -0.122 4.518 4.640 0.000 0.000 0.197 52 D C 2.346 178.659 176.300 0.022 0.000 0.984 52 D CA 1.783 55.858 54.000 0.124 0.000 0.826 52 D CB -1.057 39.733 40.800 -0.016 0.000 0.973 52 D HN 0.242 nan 8.370 nan 0.000 0.460 53 G N 0.569 109.355 108.800 -0.023 0.000 2.446 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 53 G C 1.498 176.419 174.900 0.034 0.000 1.168 53 G CA 0.436 45.509 45.100 -0.045 0.000 0.771 53 G HN 0.218 nan 8.290 nan 0.000 0.551 54 F N 2.638 122.518 119.950 -0.117 0.000 2.102 54 F HA -0.130 4.397 4.527 0.000 0.000 0.298 54 F C 3.079 178.917 175.800 0.064 0.000 1.105 54 F CA 2.425 60.386 58.000 -0.065 0.000 1.239 54 F CB -0.675 38.085 39.000 -0.401 0.000 0.991 54 F HN 0.229 nan 8.300 nan 0.000 0.474 55 T N -2.799 111.853 114.554 0.165 0.000 2.915 55 T HA -0.192 4.158 4.350 0.000 0.000 0.269 55 T C 1.578 176.276 174.700 -0.005 0.000 1.071 55 T CA 1.905 64.077 62.100 0.119 0.000 1.132 55 T CB -0.754 68.316 68.868 0.337 0.000 0.878 55 T HN 0.408 nan 8.240 nan 0.000 0.479 56 H N 0.332 119.349 119.070 -0.087 0.000 2.465 56 H HA 0.390 4.946 4.556 0.000 0.000 0.289 56 H C 2.471 177.663 175.328 -0.226 0.000 1.022 56 H CA 0.899 56.875 56.048 -0.119 0.000 1.340 56 H CB -0.053 29.663 29.762 -0.076 0.000 1.437 56 H HN 0.291 nan 8.280 nan 0.000 0.539 57 R N -0.208 120.156 120.500 -0.227 0.000 2.127 57 R HA -0.023 4.317 4.340 0.000 0.000 0.217 57 R C -0.287 175.551 176.300 -0.769 0.000 1.074 57 R CA 0.846 56.622 56.100 -0.540 0.000 0.991 57 R CB 0.334 30.186 30.300 -0.747 0.000 0.895 57 R HN 0.227 nan 8.270 nan 0.000 0.450 58 Y N 0.426 120.525 120.300 -0.335 0.000 2.658 58 Y HA 0.334 4.884 4.550 0.000 0.000 0.362 58 Y C -1.863 173.768 175.900 -0.448 0.000 1.017 58 Y CA -2.777 55.074 58.100 -0.416 0.000 1.134 58 Y CB 1.457 39.546 38.460 -0.618 0.000 1.144 58 Y HN 0.088 nan 8.280 nan 0.000 0.655 59 P HA -0.236 nan 4.420 nan 0.000 0.216 59 P C 1.082 178.011 177.300 -0.620 0.000 1.150 59 P CA 1.758 64.572 63.100 -0.476 0.000 0.843 59 P CB 0.379 31.738 31.700 -0.569 0.000 0.787 60 N N 0.907 119.310 118.700 -0.496 0.000 2.364 60 N HA -0.162 4.578 4.740 0.000 0.000 0.183 60 N C 1.344 176.826 175.510 -0.046 0.000 1.022 60 N CA 1.286 54.213 53.050 -0.205 0.000 0.883 60 N CB -0.714 37.753 38.487 -0.035 0.000 0.965 60 N HN 0.252 nan 8.380 nan 0.000 0.438 61 K N 0.349 120.689 120.400 -0.101 0.000 2.361 61 K HA 0.085 4.405 4.320 0.000 0.000 0.196 61 K C 2.068 178.760 176.600 0.153 0.000 1.039 61 K CA 0.706 56.984 56.287 -0.015 0.000 1.001 61 K CB 0.169 32.538 32.500 -0.217 0.000 0.795 61 K HN 0.334 nan 8.250 nan 0.000 0.495 62 S N 0.080 115.844 115.700 0.107 0.000 2.406 62 S HA 0.024 4.494 4.470 0.000 0.000 0.228 62 S C 0.916 175.761 174.600 0.408 0.000 1.020 62 S CA 0.550 58.968 58.200 0.363 0.000 0.965 62 S CB 0.092 63.431 63.200 0.231 0.000 0.798 62 S HN 0.275 nan 8.310 nan 0.000 0.488 63 G N 0.035 108.992 108.800 0.261 0.000 2.340 63 G HA2 0.409 4.369 3.960 0.000 0.000 0.300 63 G HA3 0.409 4.369 3.960 0.000 0.000 0.300 63 G C -3.027 172.009 174.900 0.227 0.000 1.488 63 G CA -0.581 44.651 45.100 0.219 0.000 0.878 63 G HN -0.106 nan 8.290 nan 0.000 0.618 64 P HA -0.002 nan 4.420 nan 0.000 0.219 64 P C 1.107 178.495 177.300 0.147 0.000 1.146 64 P CA 1.711 64.906 63.100 0.157 0.000 0.808 64 P CB 0.197 31.956 31.700 0.097 0.000 0.779 65 D N -3.027 117.463 120.400 0.149 0.000 2.339 65 D HA -0.082 4.558 4.640 0.000 0.000 0.217 65 D C 0.216 176.624 176.300 0.181 0.000 1.050 65 D CA -0.165 53.895 54.000 0.100 0.000 0.856 65 D CB -1.435 39.436 40.800 0.119 0.000 0.922 65 D HN 0.327 nan 8.370 nan 0.000 0.518 66 H N -1.755 117.366 119.070 0.085 0.000 3.047 66 H HA -0.114 4.442 4.556 0.000 0.000 0.263 66 H C 0.880 176.263 175.328 0.092 0.000 1.168 66 H CA -0.105 55.984 56.048 0.067 0.000 1.152 66 H CB -1.380 28.393 29.762 0.018 0.000 1.278 66 H HN 0.394 nan 8.280 nan 0.000 0.339 67 G N 0.827 109.797 108.800 0.284 0.000 2.527 67 G HA2 0.341 4.301 3.960 0.000 0.000 0.248 67 G HA3 0.341 4.301 3.960 0.000 0.000 0.248 67 G C 0.313 175.356 174.900 0.237 0.000 1.231 67 G CA 0.279 45.576 45.100 0.328 0.000 0.838 67 G HN 0.515 nan 8.290 nan 0.000 0.570 68 N N -1.715 117.051 118.700 0.110 0.000 3.204 68 N HA 0.508 5.248 4.740 0.000 0.000 0.285 68 N C 0.515 175.782 175.510 -0.404 0.000 1.536 68 N CA -0.251 52.619 53.050 -0.300 0.000 0.832 68 N CB 0.791 39.269 38.487 -0.015 0.000 1.645 68 N HN 0.452 nan 8.380 nan 0.000 0.586 69 G N -1.338 107.094 108.800 -0.613 0.000 3.383 69 G HA2 0.033 3.993 3.960 0.000 0.000 0.251 69 G HA3 0.033 3.993 3.960 0.000 0.000 0.251 69 G C -0.077 174.624 174.900 -0.331 0.000 1.203 69 G CA -0.151 44.508 45.100 -0.735 0.000 0.852 69 G HN 0.538 nan 8.290 nan 0.000 0.531 70 D N 0.956 121.309 120.400 -0.079 0.000 2.116 70 D HA -0.128 4.512 4.640 0.000 0.000 0.193 70 D C 2.713 178.994 176.300 -0.031 0.000 0.998 70 D CA 2.190 56.188 54.000 -0.003 0.000 0.836 70 D CB 0.143 40.985 40.800 0.069 0.000 0.951 70 D HN 0.476 nan 8.370 nan 0.000 0.449 71 T N -5.182 109.367 114.554 -0.008 0.000 3.028 71 T HA 0.130 4.480 4.350 0.000 0.000 0.250 71 T C 1.291 176.033 174.700 0.069 0.000 0.979 71 T CA 0.923 63.034 62.100 0.018 0.000 1.004 71 T CB 0.294 69.178 68.868 0.026 0.000 1.120 71 T HN 0.125 nan 8.240 nan 0.000 0.482 72 T N 1.521 116.128 114.554 0.089 0.000 11.382 72 T HA -0.389 3.961 4.350 0.000 0.000 0.352 72 T C 1.416 176.346 174.700 0.383 0.000 1.491 72 T CA 3.087 65.316 62.100 0.214 0.000 1.964 72 T CB -1.649 67.345 68.868 0.210 0.000 2.276 72 T HN 1.282 nan 8.240 nan 0.000 0.335 73 C N 1.232 120.816 119.300 0.474 0.000 2.573 73 C HA 0.469 4.929 4.460 0.000 0.000 0.273 73 C C 1.041 176.223 174.990 0.320 0.000 1.346 73 C CA 0.711 59.981 59.018 0.420 0.000 1.702 73 C CB -1.709 26.217 27.740 0.309 0.000 1.751 73 C HN 1.025 nan 8.230 nan 0.000 0.583 74 D N 1.175 121.732 120.400 0.262 0.000 2.737 74 D HA -0.163 4.477 4.640 0.000 0.000 0.238 74 D C 1.008 177.438 176.300 0.217 0.000 1.157 74 D CA 0.939 55.065 54.000 0.210 0.000 0.694 74 D CB -1.353 39.567 40.800 0.200 0.000 1.021 74 D HN 0.594 nan 8.370 nan 0.000 0.420 75 S N -0.529 115.313 115.700 0.236 0.000 2.555 75 S HA -0.046 4.424 4.470 0.000 0.000 0.230 75 S C 1.354 176.160 174.600 0.343 0.000 0.978 75 S CA 0.322 58.690 58.200 0.280 0.000 0.934 75 S CB -0.145 63.222 63.200 0.278 0.000 0.766 75 S HN 0.566 nan 8.310 nan 0.000 0.533 76 F N 2.529 122.518 119.950 0.065 0.000 2.113 76 F HA -0.103 4.424 4.527 0.000 0.000 0.297 76 F C 2.225 178.115 175.800 0.150 0.000 1.103 76 F CA 1.435 59.392 58.000 -0.072 0.000 1.248 76 F CB -0.423 38.420 39.000 -0.261 0.000 0.999 76 F HN 0.096 nan 8.300 nan 0.000 0.475 77 S N -1.405 114.252 115.700 -0.072 0.000 2.406 77 S HA -0.052 4.418 4.470 0.000 0.000 0.224 77 S C 0.617 174.948 174.600 -0.448 0.000 1.030 77 S CA 0.486 58.456 58.200 -0.384 0.000 0.958 77 S CB -0.358 62.413 63.200 -0.715 0.000 0.811 77 S HN 0.423 nan 8.310 nan 0.000 0.489 78 Y N 2.156 122.483 120.300 0.045 0.000 2.756 78 Y HA 0.226 4.776 4.550 0.000 0.000 0.300 78 Y C 1.381 177.214 175.900 -0.112 0.000 1.113 78 Y CA -1.837 56.203 58.100 -0.099 0.000 1.291 78 Y CB -1.187 37.237 38.460 -0.060 0.000 1.175 78 Y HN 0.453 nan 8.280 nan 0.000 0.534 79 W N -0.198 121.125 121.300 0.039 0.000 2.350 79 W HA -0.242 4.418 4.660 0.000 0.000 0.289 79 W C 1.389 177.868 176.519 -0.067 0.000 1.215 79 W CA 1.452 58.781 57.345 -0.027 0.000 1.236 79 W CB -0.875 28.502 29.460 -0.138 0.000 1.130 79 W HN 0.248 nan 8.180 nan 0.000 0.541 80 Q N 1.652 120.900 119.800 -0.921 0.000 2.170 80 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 80 Q C 2.078 177.872 176.000 -0.344 0.000 0.976 80 Q CA 1.982 57.308 55.803 -0.795 0.000 0.858 80 Q CB -0.328 27.800 28.738 -1.017 0.000 0.907 80 Q HN -0.007 nan 8.270 nan 0.000 0.433 81 K N 0.548 120.803 120.400 -0.242 0.000 2.148 81 K HA -0.093 4.227 4.320 0.000 0.000 0.204 81 K C 1.495 178.017 176.600 -0.131 0.000 1.050 81 K CA 1.190 57.383 56.287 -0.157 0.000 0.942 81 K CB -0.214 32.212 32.500 -0.123 0.000 0.724 81 K HN 0.347 nan 8.250 nan 0.000 0.446 82 D N 1.018 121.356 120.400 -0.104 0.000 2.097 82 D HA -0.063 4.577 4.640 0.000 0.000 0.197 82 D C 2.063 178.235 176.300 -0.212 0.000 0.984 82 D CA 0.765 54.681 54.000 -0.140 0.000 0.826 82 D CB -0.206 40.541 40.800 -0.088 0.000 0.973 82 D HN 0.146 nan 8.370 nan 0.000 0.460 83 I N 1.300 121.773 120.570 -0.161 0.000 2.286 83 I HA -0.241 3.929 4.170 0.000 0.000 0.248 83 I C 1.740 177.779 176.117 -0.130 0.000 1.115 83 I CA 1.022 62.238 61.300 -0.140 0.000 1.392 83 I CB -0.176 37.791 38.000 -0.055 0.000 1.065 83 I HN -0.115 nan 8.210 nan 0.000 0.418 84 D N 0.577 120.898 120.400 -0.133 0.000 2.144 84 D HA -0.135 4.505 4.640 0.000 0.000 0.199 84 D C 2.364 178.603 176.300 -0.102 0.000 0.984 84 D CA 1.097 55.029 54.000 -0.113 0.000 0.834 84 D CB -0.310 40.417 40.800 -0.122 0.000 0.955 84 D HN 0.157 nan 8.370 nan 0.000 0.465 85 V N 0.939 120.783 119.914 -0.116 0.000 2.295 85 V HA -0.211 3.909 4.120 0.000 0.000 0.246 85 V C 2.643 178.683 176.094 -0.090 0.000 1.049 85 V CA 1.130 63.371 62.300 -0.097 0.000 1.024 85 V CB -0.459 31.299 31.823 -0.107 0.000 0.648 85 V HN 0.170 nan 8.190 nan 0.000 0.447 86 L N 0.044 121.189 121.223 -0.130 0.000 2.046 86 L HA -0.210 4.130 4.340 0.000 0.000 0.208 86 L C 2.393 179.224 176.870 -0.065 0.000 1.077 86 L CA 2.000 56.776 54.840 -0.106 0.000 0.747 86 L CB -0.641 41.316 42.059 -0.168 0.000 0.896 86 L HN 0.389 nan 8.230 nan 0.000 0.432 87 D N -0.010 120.349 120.400 -0.068 0.000 2.117 87 D HA -0.247 4.393 4.640 0.000 0.000 0.197 87 D C 2.108 178.377 176.300 -0.051 0.000 0.987 87 D CA 1.264 55.234 54.000 -0.050 0.000 0.829 87 D CB 0.118 40.887 40.800 -0.052 0.000 0.961 87 D HN 0.283 nan 8.370 nan 0.000 0.460 88 E N -0.528 119.639 120.200 -0.056 0.000 2.110 88 E HA -0.131 4.219 4.350 0.000 0.000 0.193 88 E C 2.150 178.718 176.600 -0.053 0.000 0.988 88 E CA 0.641 57.010 56.400 -0.051 0.000 0.804 88 E CB -0.082 29.588 29.700 -0.049 0.000 0.745 88 E HN 0.345 nan 8.360 nan 0.000 0.458 89 L N 0.460 121.651 121.223 -0.054 0.000 2.395 89 L HA -0.042 4.298 4.340 0.000 0.000 0.218 89 L C 0.905 177.709 176.870 -0.110 0.000 1.130 89 L CA 0.192 54.986 54.840 -0.077 0.000 0.826 89 L CB -0.217 41.814 42.059 -0.046 0.000 0.941 89 L HN 0.250 nan 8.230 nan 0.000 0.451 90 N N 0.082 118.738 118.700 -0.073 0.000 2.747 90 N HA -0.173 4.567 4.740 0.000 0.000 0.249 90 N C 0.046 175.527 175.510 -0.048 0.000 1.107 90 N CA 0.687 53.702 53.050 -0.060 0.000 0.707 90 N CB -0.791 37.651 38.487 -0.074 0.000 1.054 90 N HN 0.367 nan 8.380 nan 0.000 0.555 91 A N -0.559 122.240 122.820 -0.035 0.000 2.462 91 A HA 0.419 4.739 4.320 0.000 0.000 0.243 91 A C 1.502 179.119 177.584 0.056 0.000 1.076 91 A CA 0.733 52.778 52.037 0.014 0.000 0.773 91 A CB 0.167 19.193 19.000 0.044 0.000 1.010 91 A HN 0.656 nan 8.150 nan 0.000 0.493 92 T N -0.561 114.050 114.554 0.095 0.000 3.054 92 T HA 0.489 4.839 4.350 0.000 0.000 0.255 92 T C 0.605 175.378 174.700 0.122 0.000 1.035 92 T CA 0.377 62.535 62.100 0.096 0.000 0.941 92 T CB 0.077 69.001 68.868 0.094 0.000 1.026 92 T HN 1.370 nan 8.240 nan 0.000 0.533 93 G N 0.084 108.970 108.800 0.143 0.000 2.696 93 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 93 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 93 G C -2.454 172.600 174.900 0.258 0.000 1.398 93 G CA -0.857 44.359 45.100 0.193 0.000 0.920 93 G HN 0.170 nan 8.290 nan 0.000 0.492 94 Y N 1.221 121.618 120.300 0.161 0.000 2.362 94 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 94 Y C -0.567 175.459 175.900 0.210 0.000 1.083 94 Y CA -1.470 56.724 58.100 0.157 0.000 1.073 94 Y CB 1.768 40.341 38.460 0.187 0.000 1.211 94 Y HN 0.670 nan 8.280 nan 0.000 0.433 95 R N 7.179 127.571 120.500 -0.179 0.000 2.255 95 R HA 0.640 4.980 4.340 0.000 0.000 0.326 95 R C -1.644 174.355 176.300 -0.500 0.000 0.986 95 R CA -0.363 55.574 56.100 -0.272 0.000 0.847 95 R CB 0.501 30.729 30.300 -0.119 0.000 1.111 95 R HN 0.577 nan 8.270 nan 0.000 0.452 96 F N 0.848 120.487 119.950 -0.518 0.000 2.650 96 F HA 0.672 5.199 4.527 0.000 0.000 0.320 96 F C -1.084 174.643 175.800 -0.121 0.000 1.091 96 F CA -1.092 56.675 58.000 -0.389 0.000 0.962 96 F CB 1.508 40.231 39.000 -0.461 0.000 1.363 96 F HN 0.434 nan 8.300 nan 0.000 0.482 97 S N 1.060 116.871 115.700 0.185 0.000 2.568 97 S HA 0.757 5.227 4.470 0.000 0.000 0.302 97 S C -1.015 173.741 174.600 0.260 0.000 1.082 97 S CA -0.758 57.515 58.200 0.122 0.000 1.009 97 S CB 1.513 64.815 63.200 0.169 0.000 1.069 97 S HN 0.737 nan 8.310 nan 0.000 0.500 98 I N 2.114 122.741 120.570 0.094 0.000 2.331 98 I HA 0.438 4.608 4.170 0.000 0.000 0.292 98 I C 0.542 176.824 176.117 0.275 0.000 0.998 98 I CA -0.690 60.546 61.300 -0.107 0.000 1.267 98 I CB 1.413 39.255 38.000 -0.264 0.000 1.386 98 I HN 0.902 nan 8.210 nan 0.000 0.476 99 A N 7.116 130.183 122.820 0.411 0.000 2.350 99 A HA 0.015 4.335 4.320 0.000 0.000 0.293 99 A C 0.718 178.594 177.584 0.485 0.000 1.231 99 A CA -0.392 51.922 52.037 0.462 0.000 0.883 99 A CB -0.078 19.189 19.000 0.445 0.000 1.133 99 A HN 0.974 nan 8.150 nan 0.000 0.533 100 W N 2.917 124.318 121.300 0.168 0.000 2.321 100 W HA -0.188 4.472 4.660 0.000 0.000 0.306 100 W C 1.659 178.193 176.519 0.025 0.000 1.217 100 W CA 2.175 59.422 57.345 -0.163 0.000 1.257 100 W CB -0.800 28.388 29.460 -0.453 0.000 1.145 100 W HN 0.592 nan 8.180 nan 0.000 0.509 101 S N -0.158 115.732 115.700 0.318 0.000 2.474 101 S HA -0.154 4.316 4.470 0.000 0.000 0.235 101 S C 1.846 176.578 174.600 0.220 0.000 0.997 101 S CA 1.269 59.582 58.200 0.189 0.000 0.949 101 S CB -0.218 63.055 63.200 0.121 0.000 0.766 101 S HN 0.346 nan 8.310 nan 0.000 0.517 102 R N 1.138 121.823 120.500 0.307 0.000 2.100 102 R HA 0.119 4.459 4.340 0.000 0.000 0.220 102 R C 2.172 178.675 176.300 0.338 0.000 1.091 102 R CA 1.071 57.347 56.100 0.295 0.000 0.986 102 R CB -0.105 30.422 30.300 0.379 0.000 0.888 102 R HN 0.596 nan 8.270 nan 0.000 0.444 103 I N -2.684 118.142 120.570 0.426 0.000 3.265 103 I HA 0.252 4.422 4.170 0.000 0.000 0.282 103 I C 0.329 176.640 176.117 0.324 0.000 1.207 103 I CA 0.460 61.998 61.300 0.396 0.000 1.449 103 I CB 0.575 38.855 38.000 0.468 0.000 1.121 103 I HN -0.098 nan 8.210 nan 0.000 0.442 104 I N 1.948 122.737 120.570 0.364 0.000 2.796 104 I HA 0.312 4.482 4.170 0.000 0.000 0.279 104 I C -2.087 174.178 176.117 0.247 0.000 1.289 104 I CA -1.415 60.077 61.300 0.320 0.000 1.021 104 I CB 1.170 39.424 38.000 0.423 0.000 1.414 104 I HN -0.194 nan 8.210 nan 0.000 0.562 105 P HA -0.130 nan 4.420 nan 0.000 0.217 105 P C 1.152 178.472 177.300 0.033 0.000 1.148 105 P CA 1.443 64.593 63.100 0.084 0.000 0.828 105 P CB 0.089 31.830 31.700 0.068 0.000 0.783 106 R N -1.601 118.932 120.500 0.055 0.000 2.335 106 R HA 0.243 4.583 4.340 0.000 0.000 0.223 106 R C 1.622 177.931 176.300 0.015 0.000 0.940 106 R CA 0.570 56.684 56.100 0.023 0.000 1.086 106 R CB -0.490 29.834 30.300 0.040 0.000 1.073 106 R HN 0.181 nan 8.270 nan 0.000 0.504 107 G N 1.864 110.675 108.800 0.018 0.000 4.148 107 G HA2 -0.424 3.536 3.960 0.000 0.000 0.221 107 G HA3 -0.424 3.536 3.960 0.000 0.000 0.221 107 G C 0.234 175.302 174.900 0.281 0.000 1.373 107 G CA 0.457 45.551 45.100 -0.010 0.000 0.940 107 G HN 0.381 nan 8.290 nan 0.000 0.610 108 K N 1.726 122.236 120.400 0.185 0.000 2.312 108 K HA 0.489 4.809 4.320 0.000 0.000 0.287 108 K C 1.617 178.327 176.600 0.182 0.000 1.062 108 K CA 0.017 56.426 56.287 0.204 0.000 0.934 108 K CB 0.672 33.254 32.500 0.138 0.000 1.027 108 K HN 0.389 nan 8.250 nan 0.000 0.478 109 R N 2.191 122.803 120.500 0.188 0.000 2.117 109 R HA -0.169 4.171 4.340 0.000 0.000 0.243 109 R C 1.620 177.978 176.300 0.097 0.000 1.143 109 R CA 2.338 58.521 56.100 0.140 0.000 0.968 109 R CB -0.156 30.203 30.300 0.099 0.000 0.863 109 R HN 0.813 nan 8.270 nan 0.000 0.444 110 S N -0.158 115.591 115.700 0.082 0.000 2.469 110 S HA -0.099 4.371 4.470 0.000 0.000 0.238 110 S C 1.576 176.211 174.600 0.059 0.000 0.998 110 S CA 0.760 58.996 58.200 0.060 0.000 0.957 110 S CB -0.198 63.033 63.200 0.050 0.000 0.764 110 S HN 0.421 nan 8.310 nan 0.000 0.514 111 R N 1.403 121.946 120.500 0.071 0.000 2.313 111 R HA 0.359 4.699 4.340 0.000 0.000 0.199 111 R C 1.030 177.368 176.300 0.065 0.000 0.958 111 R CA 0.388 56.525 56.100 0.062 0.000 1.047 111 R CB -0.212 30.126 30.300 0.063 0.000 0.955 111 R HN 0.573 nan 8.270 nan 0.000 0.481 112 G N 0.176 109.021 108.800 0.074 0.000 2.515 112 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 112 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 112 G C -0.734 174.225 174.900 0.098 0.000 1.274 112 G CA -0.550 44.595 45.100 0.075 0.000 0.874 112 G HN 0.164 nan 8.290 nan 0.000 0.631 113 V N -1.773 118.199 119.914 0.097 0.000 3.019 113 V HA 0.909 5.029 4.120 0.000 0.000 0.317 113 V C 0.101 176.268 176.094 0.122 0.000 1.094 113 V CA -1.035 61.339 62.300 0.123 0.000 1.000 113 V CB 2.193 34.085 31.823 0.114 0.000 1.060 113 V HN 1.327 nan 8.190 nan 0.000 0.443 114 N N 1.297 120.088 118.700 0.151 0.000 2.558 114 N HA 0.224 4.964 4.740 0.000 0.000 0.233 114 N C 0.599 176.206 175.510 0.161 0.000 1.038 114 N CA -0.097 53.039 53.050 0.144 0.000 0.934 114 N CB 1.233 39.814 38.487 0.155 0.000 1.175 114 N HN 0.920 nan 8.380 nan 0.000 0.512 115 E N 2.713 122.994 120.200 0.135 0.000 2.118 115 E HA -0.137 4.213 4.350 0.000 0.000 0.195 115 E C 0.965 177.664 176.600 0.165 0.000 0.992 115 E CA 1.479 57.965 56.400 0.143 0.000 0.804 115 E CB 0.257 30.024 29.700 0.112 0.000 0.741 115 E HN 0.404 nan 8.360 nan 0.000 0.458 116 K N -0.660 119.830 120.400 0.150 0.000 2.148 116 K HA -0.001 4.319 4.320 0.000 0.000 0.204 116 K C 2.079 178.797 176.600 0.196 0.000 1.050 116 K CA 1.137 57.519 56.287 0.158 0.000 0.942 116 K CB -0.777 31.808 32.500 0.142 0.000 0.724 116 K HN 0.282 nan 8.250 nan 0.000 0.446 117 G N 1.242 110.170 108.800 0.212 0.000 2.402 117 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 117 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 117 G C 1.697 176.809 174.900 0.355 0.000 1.162 117 G CA 0.358 45.614 45.100 0.259 0.000 0.777 117 G HN 0.198 nan 8.290 nan 0.000 0.539 118 I N 0.964 121.749 120.570 0.358 0.000 2.226 118 I HA -0.130 4.040 4.170 0.000 0.000 0.245 118 I C 2.188 178.508 176.117 0.338 0.000 1.100 118 I CA 1.079 62.632 61.300 0.421 0.000 1.374 118 I CB -0.147 38.008 38.000 0.258 0.000 1.057 118 I HN 0.047 nan 8.210 nan 0.000 0.413 119 D N 0.075 120.648 120.400 0.288 0.000 2.144 119 D HA -0.233 4.407 4.640 0.000 0.000 0.199 119 D C 1.889 178.222 176.300 0.055 0.000 0.984 119 D CA 1.236 55.383 54.000 0.246 0.000 0.834 119 D CB -0.325 40.575 40.800 0.167 0.000 0.955 119 D HN 0.368 nan 8.370 nan 0.000 0.465 120 Y N 0.743 120.951 120.300 -0.154 0.000 2.128 120 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 120 Y C 1.949 177.486 175.900 -0.604 0.000 1.154 120 Y CA 1.650 59.465 58.100 -0.475 0.000 1.149 120 Y CB -0.642 37.510 38.460 -0.513 0.000 0.976 120 Y HN -0.036 nan 8.280 nan 0.000 0.505 121 Y N -0.850 119.275 120.300 -0.293 0.000 2.314 121 Y HA -0.182 4.368 4.550 0.000 0.000 0.293 121 Y C 2.727 178.378 175.900 -0.415 0.000 1.129 121 Y CA 1.510 59.293 58.100 -0.527 0.000 1.201 121 Y CB -0.808 37.278 38.460 -0.623 0.000 0.999 121 Y HN 0.248 nan 8.280 nan 0.000 0.541 122 H N -0.853 118.244 119.070 0.045 0.000 2.321 122 H HA -0.097 4.459 4.556 0.000 0.000 0.300 122 H C 2.428 177.672 175.328 -0.141 0.000 1.087 122 H CA 1.306 57.410 56.048 0.093 0.000 1.319 122 H CB -0.817 29.041 29.762 0.161 0.000 1.379 122 H HN 0.425 nan 8.280 nan 0.000 0.501 123 G N 0.876 109.536 108.800 -0.235 0.000 2.418 123 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 123 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 123 G C 1.889 176.410 174.900 -0.631 0.000 1.158 123 G CA 0.814 45.619 45.100 -0.491 0.000 0.771 123 G HN 0.330 nan 8.290 nan 0.000 0.545 124 L N 0.795 121.508 121.223 -0.851 0.000 2.017 124 L HA 0.059 4.399 4.340 0.000 0.000 0.208 124 L C 2.685 179.425 176.870 -0.218 0.000 1.073 124 L CA 1.443 55.933 54.840 -0.584 0.000 0.745 124 L CB -0.499 41.074 42.059 -0.810 0.000 0.894 124 L HN 0.273 nan 8.230 nan 0.000 0.432 125 I N -1.127 119.351 120.570 -0.152 0.000 2.226 125 I HA -0.307 3.863 4.170 0.000 0.000 0.245 125 I C 2.690 178.841 176.117 0.056 0.000 1.100 125 I CA 1.556 62.874 61.300 0.030 0.000 1.374 125 I CB -0.548 37.510 38.000 0.096 0.000 1.057 125 I HN 0.369 nan 8.210 nan 0.000 0.413 126 S N 0.679 116.405 115.700 0.042 0.000 2.368 126 S HA -0.140 4.330 4.470 0.000 0.000 0.225 126 S C 2.125 176.767 174.600 0.070 0.000 1.030 126 S CA 1.648 59.884 58.200 0.059 0.000 0.999 126 S CB -0.641 62.587 63.200 0.048 0.000 0.844 126 S HN 0.564 nan 8.310 nan 0.000 0.459 127 G N 1.274 110.127 108.800 0.088 0.000 2.408 127 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 127 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 127 G C 1.419 176.378 174.900 0.098 0.000 1.150 127 G CA 0.803 45.987 45.100 0.141 0.000 0.776 127 G HN 0.514 nan 8.290 nan 0.000 0.542 128 L N 0.053 121.332 121.223 0.094 0.000 2.027 128 L HA 0.024 4.364 4.340 0.000 0.000 0.206 128 L C 2.837 179.757 176.870 0.084 0.000 1.074 128 L CA 0.733 55.632 54.840 0.100 0.000 0.745 128 L CB -0.352 41.804 42.059 0.162 0.000 0.898 128 L HN 0.163 nan 8.230 nan 0.000 0.433 129 I N -0.193 120.424 120.570 0.079 0.000 2.286 129 I HA -0.292 3.878 4.170 0.000 0.000 0.248 129 I C 2.386 178.534 176.117 0.051 0.000 1.115 129 I CA 1.369 62.707 61.300 0.063 0.000 1.392 129 I CB -0.284 37.752 38.000 0.059 0.000 1.065 129 I HN 0.221 nan 8.210 nan 0.000 0.418 130 K N 0.509 120.940 120.400 0.052 0.000 2.280 130 K HA -0.110 4.210 4.320 0.000 0.000 0.202 130 K C 1.329 177.948 176.600 0.032 0.000 1.047 130 K CA 0.782 57.093 56.287 0.041 0.000 0.942 130 K CB 0.097 32.624 32.500 0.044 0.000 0.739 130 K HN 0.101 nan 8.250 nan 0.000 0.457 131 K N -0.346 120.075 120.400 0.035 0.000 2.397 131 K HA 0.100 4.420 4.320 0.000 0.000 0.202 131 K C 0.474 177.091 176.600 0.027 0.000 1.022 131 K CA 0.325 56.626 56.287 0.023 0.000 1.141 131 K CB 1.019 33.527 32.500 0.013 0.000 0.857 131 K HN 0.302 nan 8.250 nan 0.000 0.514 132 G N 2.027 110.849 108.800 0.037 0.000 2.198 132 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 132 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 132 G C 0.017 174.950 174.900 0.055 0.000 1.025 132 G CA 0.036 45.160 45.100 0.041 0.000 0.769 132 G HN 0.316 nan 8.290 nan 0.000 0.507 133 I N 1.225 121.837 120.570 0.069 0.000 2.321 133 I HA 0.294 4.464 4.170 0.000 0.000 0.291 133 I C 0.563 176.750 176.117 0.117 0.000 0.998 133 I CA -0.615 60.745 61.300 0.101 0.000 1.227 133 I CB 1.670 39.739 38.000 0.114 0.000 1.368 133 I HN -0.013 nan 8.210 nan 0.000 0.466 134 T N 7.944 122.571 114.554 0.121 0.000 2.737 134 T HA 0.232 4.582 4.350 0.000 0.000 0.296 134 T C -2.386 172.377 174.700 0.105 0.000 0.922 134 T CA -1.001 61.141 62.100 0.071 0.000 1.079 134 T CB 0.433 69.317 68.868 0.026 0.000 0.892 134 T HN 0.267 nan 8.240 nan 0.000 0.514 135 P HA 0.378 nan 4.420 nan 0.000 0.280 135 P C -0.902 176.220 177.300 -0.296 0.000 1.244 135 P CA -0.484 62.621 63.100 0.007 0.000 0.784 135 P CB 0.386 32.087 31.700 0.002 0.000 0.913 136 F N 1.874 121.623 119.950 -0.335 0.000 2.434 136 F HA 0.290 4.817 4.527 0.000 0.000 0.355 136 F C -0.268 175.209 175.800 -0.539 0.000 1.115 136 F CA -0.688 57.089 58.000 -0.372 0.000 1.010 136 F CB 1.215 40.018 39.000 -0.330 0.000 1.234 136 F HN -0.056 nan 8.300 nan 0.000 0.439 137 V N 2.652 122.244 119.914 -0.536 0.000 2.370 137 V HA 0.368 4.488 4.120 0.000 0.000 0.283 137 V C 0.058 176.043 176.094 -0.181 0.000 1.023 137 V CA -0.689 61.199 62.300 -0.686 0.000 0.857 137 V CB 1.523 32.747 31.823 -0.998 0.000 0.985 137 V HN 0.677 nan 8.190 nan 0.000 0.443 138 T N 6.489 120.968 114.554 -0.125 0.000 2.749 138 T HA 0.373 4.723 4.350 0.000 0.000 0.295 138 T C 1.303 176.119 174.700 0.194 0.000 0.936 138 T CA -0.257 61.903 62.100 0.101 0.000 1.060 138 T CB 1.069 70.017 68.868 0.134 0.000 0.904 138 T HN 0.423 nan 8.240 nan 0.000 0.500 139 L N 1.997 123.403 121.223 0.305 0.000 2.072 139 L HA 0.179 4.519 4.340 0.000 0.000 0.205 139 L C 0.607 177.889 176.870 0.686 0.000 1.079 139 L CA 1.109 56.169 54.840 0.367 0.000 0.752 139 L CB 0.006 42.193 42.059 0.214 0.000 0.906 139 L HN 0.531 nan 8.230 nan 0.000 0.436 140 F N -0.835 119.386 119.950 0.451 0.000 2.610 140 F HA 0.289 4.816 4.527 0.000 0.000 0.355 140 F C -0.009 175.951 175.800 0.266 0.000 1.140 140 F CA -0.905 57.362 58.000 0.445 0.000 1.037 140 F CB 0.498 39.755 39.000 0.428 0.000 1.287 140 F HN -0.098 nan 8.300 nan 0.000 0.457 141 H N 6.445 125.353 119.070 -0.271 0.000 2.499 141 H HA 0.211 4.767 4.556 0.000 0.000 0.262 141 H C -0.435 174.506 175.328 -0.644 0.000 1.363 141 H CA 0.244 55.987 56.048 -0.509 0.000 1.072 141 H CB -0.025 29.570 29.762 -0.279 0.000 1.602 141 H HN 0.735 nan 8.280 nan 0.000 0.526 142 W N -0.216 120.369 121.300 -1.191 0.000 1.446 142 W HA -0.265 4.395 4.660 0.000 0.000 0.238 142 W C -0.066 176.286 176.519 -0.279 0.000 0.976 142 W CA 0.882 57.701 57.345 -0.876 0.000 0.404 142 W CB -2.067 27.155 29.460 -0.396 0.000 1.980 142 W HN 0.598 nan 8.180 nan 0.000 1.274 143 D N 1.433 121.871 120.400 0.063 0.000 2.688 143 D HA 0.345 4.985 4.640 0.000 0.000 0.228 143 D C 0.266 176.810 176.300 0.405 0.000 1.116 143 D CA -0.181 54.023 54.000 0.340 0.000 1.023 143 D CB -0.397 40.624 40.800 0.368 0.000 1.100 143 D HN 0.135 nan 8.370 nan 0.000 0.487 144 L N 1.355 122.868 121.223 0.484 0.000 2.410 144 L HA 0.284 4.624 4.340 0.000 0.000 0.273 144 L C -2.400 174.410 176.870 -0.101 0.000 1.152 144 L CA -1.481 53.512 54.840 0.255 0.000 0.855 144 L CB 0.490 42.711 42.059 0.269 0.000 1.129 144 L HN -0.043 nan 8.230 nan 0.000 0.463 145 P HA -0.042 nan 4.420 nan 0.000 0.262 145 P C -0.181 176.957 177.300 -0.269 0.000 1.182 145 P CA 0.221 63.115 63.100 -0.344 0.000 0.761 145 P CB 0.619 31.984 31.700 -0.558 0.000 0.795 146 Q N 3.336 123.032 119.800 -0.173 0.000 2.152 146 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 146 Q C 1.975 177.855 176.000 -0.199 0.000 0.985 146 Q CA 2.507 58.211 55.803 -0.164 0.000 0.863 146 Q CB -1.227 27.433 28.738 -0.129 0.000 0.904 146 Q HN 0.453 nan 8.270 nan 0.000 0.422 147 T N -0.675 113.759 114.554 -0.199 0.000 2.759 147 T HA -0.140 4.210 4.350 0.000 0.000 0.269 147 T C 1.571 176.097 174.700 -0.291 0.000 1.042 147 T CA 1.546 63.527 62.100 -0.197 0.000 1.140 147 T CB -0.190 68.589 68.868 -0.150 0.000 0.864 147 T HN 0.369 nan 8.240 nan 0.000 0.455 148 L N 0.296 121.282 121.223 -0.395 0.000 2.109 148 L HA -0.008 4.332 4.340 0.000 0.000 0.207 148 L C 2.879 179.317 176.870 -0.720 0.000 1.086 148 L CA 1.263 55.709 54.840 -0.658 0.000 0.760 148 L CB -0.557 41.126 42.059 -0.627 0.000 0.910 148 L HN 0.295 nan 8.230 nan 0.000 0.437 149 Q N 0.241 119.803 119.800 -0.396 0.000 2.172 149 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 149 Q C 1.648 177.530 176.000 -0.197 0.000 0.964 149 Q CA 1.483 57.143 55.803 -0.237 0.000 0.855 149 Q CB 0.065 28.724 28.738 -0.132 0.000 0.918 149 Q HN 0.362 nan 8.270 nan 0.000 0.444 150 D N -0.401 119.871 120.400 -0.213 0.000 2.234 150 D HA -0.078 4.562 4.640 0.000 0.000 0.205 150 D C 1.340 177.562 176.300 -0.130 0.000 0.962 150 D CA 0.665 54.576 54.000 -0.149 0.000 0.855 150 D CB 0.122 40.838 40.800 -0.140 0.000 0.951 150 D HN 0.433 nan 8.370 nan 0.000 0.500 151 E N -0.412 119.660 120.200 -0.214 0.000 2.046 151 E HA -0.127 4.223 4.350 0.000 0.000 0.190 151 E C 0.656 177.257 176.600 0.003 0.000 0.982 151 E CA 0.848 57.175 56.400 -0.120 0.000 0.800 151 E CB 0.132 29.749 29.700 -0.139 0.000 0.756 151 E HN 0.460 nan 8.360 nan 0.000 0.449 152 Y N -2.600 117.692 120.300 -0.014 0.000 2.809 152 Y HA 0.395 4.945 4.550 0.000 0.000 0.251 152 Y C -0.549 175.368 175.900 0.028 0.000 1.136 152 Y CA -0.616 57.484 58.100 0.000 0.000 1.185 152 Y CB -0.040 38.405 38.460 -0.026 0.000 1.260 152 Y HN -0.207 nan 8.280 nan 0.000 0.576 153 E N 1.003 121.219 120.200 0.028 0.000 2.513 153 E HA -0.198 4.152 4.350 0.000 0.000 0.257 153 E C 1.357 178.065 176.600 0.181 0.000 1.098 153 E CA 1.187 57.661 56.400 0.123 0.000 0.752 153 E CB -1.450 28.379 29.700 0.215 0.000 1.324 153 E HN 1.069 nan 8.360 nan 0.000 0.403 154 G N 0.276 109.059 108.800 -0.028 0.000 2.685 154 G HA2 -0.418 3.542 3.960 0.000 0.000 0.329 154 G HA3 -0.418 3.542 3.960 0.000 0.000 0.329 154 G C 0.718 175.730 174.900 0.187 0.000 1.271 154 G CA 0.689 45.816 45.100 0.045 0.000 1.003 154 G HN 0.272 nan 8.290 nan 0.000 0.549 155 F N 0.462 120.498 119.950 0.143 0.000 2.583 155 F HA 0.160 4.687 4.527 0.000 0.000 0.297 155 F C 2.488 178.367 175.800 0.131 0.000 1.131 155 F CA 1.184 59.234 58.000 0.084 0.000 1.467 155 F CB -0.131 38.859 39.000 -0.016 0.000 1.097 155 F HN 0.238 nan 8.300 nan 0.000 0.586 156 L N -0.682 120.690 121.223 0.248 0.000 2.395 156 L HA 0.030 4.370 4.340 0.000 0.000 0.218 156 L C 0.576 177.630 176.870 0.307 0.000 1.130 156 L CA 1.260 56.217 54.840 0.195 0.000 0.826 156 L CB -0.309 41.877 42.059 0.212 0.000 0.941 156 L HN -0.073 nan 8.230 nan 0.000 0.451 157 D N -1.037 119.468 120.400 0.175 0.000 2.350 157 D HA 0.251 4.891 4.640 0.000 0.000 0.245 157 D C -1.988 173.982 176.300 -0.550 0.000 1.036 157 D CA -1.884 52.078 54.000 -0.065 0.000 0.848 157 D CB 2.441 43.239 40.800 -0.003 0.000 1.307 157 D HN -0.094 nan 8.370 nan 0.000 0.469 158 P HA -0.116 nan 4.420 nan 0.000 0.225 158 P C 0.924 177.940 177.300 -0.474 0.000 1.148 158 P CA 0.871 63.561 63.100 -0.684 0.000 0.779 158 P CB 0.459 31.964 31.700 -0.324 0.000 0.780 159 Q N -0.775 118.679 119.800 -0.576 0.000 2.291 159 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 159 Q C 2.042 177.697 176.000 -0.575 0.000 0.976 159 Q CA 0.593 55.992 55.803 -0.673 0.000 0.875 159 Q CB -0.606 27.444 28.738 -1.148 0.000 0.927 159 Q HN 0.200 nan 8.270 nan 0.000 0.450 160 I N 0.474 120.740 120.570 -0.507 0.000 2.361 160 I HA -0.247 3.923 4.170 0.000 0.000 0.251 160 I C 1.654 177.674 176.117 -0.161 0.000 1.133 160 I CA 1.094 62.229 61.300 -0.275 0.000 1.413 160 I CB -0.001 37.637 38.000 -0.604 0.000 1.073 160 I HN 0.172 nan 8.210 nan 0.000 0.424 161 I N 0.320 120.796 120.570 -0.157 0.000 2.127 161 I HA -0.325 3.845 4.170 0.000 0.000 0.241 161 I C 2.021 178.164 176.117 0.044 0.000 1.075 161 I CA 1.708 63.004 61.300 -0.006 0.000 1.334 161 I CB -0.671 37.318 38.000 -0.019 0.000 1.040 161 I HN 0.190 nan 8.210 nan 0.000 0.405 162 D N 0.594 120.989 120.400 -0.009 0.000 2.144 162 D HA -0.155 4.486 4.640 0.000 0.000 0.200 162 D C 1.819 178.155 176.300 0.060 0.000 0.978 162 D CA 1.122 55.128 54.000 0.010 0.000 0.833 162 D CB -0.356 40.434 40.800 -0.016 0.000 0.961 162 D HN 0.288 nan 8.370 nan 0.000 0.470 163 D N -0.323 120.151 120.400 0.124 0.000 2.144 163 D HA -0.129 4.511 4.640 0.000 0.000 0.200 163 D C 1.777 178.274 176.300 0.328 0.000 0.978 163 D CA 0.378 54.542 54.000 0.275 0.000 0.833 163 D CB -0.322 40.711 40.800 0.389 0.000 0.961 163 D HN 0.156 nan 8.370 nan 0.000 0.470 164 F N 1.918 121.932 119.950 0.107 0.000 2.186 164 F HA -0.063 4.464 4.527 0.000 0.000 0.299 164 F C 2.138 177.840 175.800 -0.163 0.000 1.090 164 F CA 1.151 59.093 58.000 -0.096 0.000 1.307 164 F CB -0.113 38.879 39.000 -0.014 0.000 1.019 164 F HN -0.209 nan 8.300 nan 0.000 0.489 165 K N 0.109 120.416 120.400 -0.155 0.000 2.057 165 K HA -0.195 4.125 4.320 0.000 0.000 0.207 165 K C 1.719 178.148 176.600 -0.284 0.000 1.049 165 K CA 1.991 58.122 56.287 -0.260 0.000 0.931 165 K CB -0.325 32.122 32.500 -0.089 0.000 0.714 165 K HN 0.168 nan 8.250 nan 0.000 0.440 166 D N -0.354 119.955 120.400 -0.152 0.000 2.144 166 D HA -0.173 4.467 4.640 0.000 0.000 0.200 166 D C 1.707 177.883 176.300 -0.208 0.000 0.978 166 D CA 0.918 54.847 54.000 -0.119 0.000 0.833 166 D CB -0.295 40.503 40.800 -0.004 0.000 0.961 166 D HN 0.323 nan 8.370 nan 0.000 0.470 167 Y N 1.717 121.751 120.300 -0.444 0.000 2.163 167 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 167 Y C 2.201 177.647 175.900 -0.757 0.000 1.136 167 Y CA 1.517 59.230 58.100 -0.646 0.000 1.147 167 Y CB -0.565 37.146 38.460 -1.248 0.000 0.987 167 Y HN -0.069 nan 8.280 nan 0.000 0.509 168 A N 0.032 122.109 122.820 -1.238 0.000 1.933 168 A HA -0.221 4.099 4.320 0.000 0.000 0.218 168 A C 1.971 178.609 177.584 -1.577 0.000 1.175 168 A CA 2.004 53.061 52.037 -1.633 0.000 0.628 168 A CB -1.209 16.890 19.000 -1.502 0.000 0.814 168 A HN 0.617 nan 8.150 nan 0.000 0.444 169 D N -0.677 119.211 120.400 -0.853 0.000 2.123 169 D HA -0.168 4.472 4.640 0.000 0.000 0.196 169 D C 1.762 177.791 176.300 -0.452 0.000 0.992 169 D CA 1.397 55.125 54.000 -0.454 0.000 0.833 169 D CB -0.165 40.553 40.800 -0.137 0.000 0.954 169 D HN 0.268 nan 8.370 nan 0.000 0.455 170 L N 0.029 120.984 121.223 -0.447 0.000 2.046 170 L HA -0.124 4.216 4.340 0.000 0.000 0.208 170 L C 2.159 178.755 176.870 -0.457 0.000 1.077 170 L CA 1.612 56.252 54.840 -0.333 0.000 0.747 170 L CB -0.706 41.222 42.059 -0.218 0.000 0.896 170 L HN 0.256 nan 8.230 nan 0.000 0.432 171 C N -0.665 118.231 119.300 -0.674 0.000 2.429 171 C HA -0.141 4.319 4.460 0.000 0.000 0.277 171 C C 2.514 177.255 174.990 -0.415 0.000 1.262 171 C CA 0.532 59.246 59.018 -0.506 0.000 1.733 171 C CB -1.320 25.960 27.740 -0.766 0.000 2.010 171 C HN 0.571 nan 8.230 nan 0.000 0.483 172 F N 1.268 120.774 119.950 -0.741 0.000 2.134 172 F HA -0.091 4.436 4.527 0.000 0.000 0.299 172 F C 2.438 177.939 175.800 -0.499 0.000 1.097 172 F CA 1.487 58.993 58.000 -0.824 0.000 1.264 172 F CB -1.394 36.660 39.000 -1.578 0.000 1.001 172 F HN 0.376 nan 8.300 nan 0.000 0.479 173 E N 0.284 120.350 120.200 -0.223 0.000 2.051 173 E HA -0.205 4.145 4.350 0.000 0.000 0.192 173 E C 1.984 178.565 176.600 -0.032 0.000 0.991 173 E CA 1.531 57.955 56.400 0.041 0.000 0.799 173 E CB 0.054 29.780 29.700 0.044 0.000 0.748 173 E HN 0.281 nan 8.360 nan 0.000 0.449 174 E N -0.585 119.452 120.200 -0.272 0.000 2.112 174 E HA -0.092 4.258 4.350 0.000 0.000 0.190 174 E C 1.648 178.050 176.600 -0.330 0.000 0.979 174 E CA 0.865 56.989 56.400 -0.462 0.000 0.814 174 E CB -0.006 29.029 29.700 -1.107 0.000 0.762 174 E HN 0.373 nan 8.360 nan 0.000 0.460 175 F N -0.748 119.344 119.950 0.236 0.000 2.724 175 F HA 0.330 4.857 4.527 0.000 0.000 0.306 175 F C 2.119 178.128 175.800 0.350 0.000 1.100 175 F CA 0.103 58.279 58.000 0.294 0.000 1.255 175 F CB -0.518 38.649 39.000 0.278 0.000 1.072 175 F HN -0.025 nan 8.300 nan 0.000 0.589 176 G N 0.222 109.342 108.800 0.533 0.000 2.479 176 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 176 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 176 G C 1.316 176.384 174.900 0.281 0.000 1.115 176 G CA 1.075 46.475 45.100 0.500 0.000 0.757 176 G HN 0.194 nan 8.290 nan 0.000 0.560 177 D N 0.114 120.653 120.400 0.233 0.000 2.269 177 D HA 0.008 4.648 4.640 0.000 0.000 0.208 177 D C 2.369 178.744 176.300 0.125 0.000 0.963 177 D CA 0.875 54.971 54.000 0.159 0.000 0.864 177 D CB 0.300 41.192 40.800 0.152 0.000 0.936 177 D HN 0.313 nan 8.370 nan 0.000 0.505 178 S N -0.701 115.090 115.700 0.152 0.000 2.564 178 S HA 0.101 4.571 4.470 0.000 0.000 0.231 178 S C 0.783 175.389 174.600 0.011 0.000 1.067 178 S CA -0.292 57.965 58.200 0.095 0.000 0.908 178 S CB 1.430 64.713 63.200 0.139 0.000 0.809 178 S HN -0.071 nan 8.310 nan 0.000 0.491 179 V N 3.780 123.682 119.914 -0.019 0.000 2.432 179 V HA 0.311 4.431 4.120 0.000 0.000 0.271 179 V C 0.491 176.389 176.094 -0.326 0.000 1.046 179 V CA -0.016 62.096 62.300 -0.314 0.000 0.945 179 V CB 1.274 32.659 31.823 -0.730 0.000 0.992 179 V HN 0.178 nan 8.190 nan 0.000 0.471 180 K N 3.739 123.892 120.400 -0.412 0.000 2.402 180 K HA 0.261 4.581 4.320 0.000 0.000 0.204 180 K C -0.768 175.361 176.600 -0.784 0.000 1.056 180 K CA 0.236 56.252 56.287 -0.452 0.000 1.069 180 K CB 0.623 32.855 32.500 -0.446 0.000 0.888 180 K HN 0.636 nan 8.250 nan 0.000 0.546 181 Y N -0.356 119.535 120.300 -0.680 0.000 2.327 181 Y HA 0.289 4.839 4.550 0.000 0.000 0.325 181 Y C -0.863 174.720 175.900 -0.530 0.000 0.999 181 Y CA -1.019 56.704 58.100 -0.629 0.000 1.195 181 Y CB 1.106 38.780 38.460 -1.311 0.000 1.132 181 Y HN -0.101 nan 8.280 nan 0.000 0.455 182 W N 4.756 126.076 121.300 0.034 0.000 2.666 182 W HA 0.709 5.369 4.660 0.000 0.000 0.334 182 W C -1.343 175.225 176.519 0.081 0.000 1.051 182 W CA -0.800 56.530 57.345 -0.024 0.000 1.224 182 W CB 1.471 30.804 29.460 -0.211 0.000 1.405 182 W HN 0.106 nan 8.180 nan 0.000 0.513 183 L N 2.834 124.260 121.223 0.338 0.000 2.341 183 L HA 0.365 4.705 4.340 0.000 0.000 0.278 183 L C 1.197 178.218 176.870 0.253 0.000 1.005 183 L CA -0.442 54.532 54.840 0.224 0.000 0.818 183 L CB 1.168 43.335 42.059 0.180 0.000 1.259 183 L HN 0.731 nan 8.230 nan 0.000 0.418 184 T N 0.809 115.515 114.554 0.255 0.000 2.764 184 T HA 0.254 4.604 4.350 0.000 0.000 0.243 184 T C 0.815 175.779 174.700 0.439 0.000 1.065 184 T CA 0.485 62.821 62.100 0.392 0.000 1.219 184 T CB 0.083 69.254 68.868 0.506 0.000 0.918 184 T HN 0.307 nan 8.240 nan 0.000 0.409 185 I N 2.342 123.085 120.570 0.288 0.000 2.406 185 I HA 0.390 4.560 4.170 0.000 0.000 0.290 185 I C -0.560 175.569 176.117 0.021 0.000 0.999 185 I CA -0.994 60.430 61.300 0.208 0.000 1.124 185 I CB 1.733 39.784 38.000 0.085 0.000 1.289 185 I HN 0.237 nan 8.210 nan 0.000 0.441 186 N N 5.310 123.962 118.700 -0.079 0.000 2.513 186 N HA 0.039 4.780 4.740 0.000 0.000 0.268 186 N C -0.563 174.877 175.510 -0.117 0.000 1.180 186 N CA 0.318 53.182 53.050 -0.310 0.000 0.948 186 N CB 0.474 38.336 38.487 -1.042 0.000 1.083 186 N HN 0.485 nan 8.380 nan 0.000 0.455 187 Q N 2.082 121.788 119.800 -0.155 0.000 2.368 187 Q HA -0.233 4.107 4.340 0.000 0.000 0.354 187 Q C 0.698 176.572 176.000 -0.211 0.000 1.260 187 Q CA 0.120 55.861 55.803 -0.103 0.000 1.081 187 Q CB -0.929 27.843 28.738 0.057 0.000 1.196 187 Q HN 0.703 nan 8.270 nan 0.000 0.299 188 L N 0.402 121.337 121.223 -0.480 0.000 2.089 188 L HA -0.283 4.057 4.340 0.000 0.000 0.213 188 L C 2.038 178.259 176.870 -1.081 0.000 1.079 188 L CA 2.213 56.495 54.840 -0.929 0.000 0.758 188 L CB -0.498 40.643 42.059 -1.530 0.000 0.891 188 L HN 0.652 nan 8.230 nan 0.000 0.433 189 Y N 0.123 119.855 120.300 -0.947 0.000 2.352 189 Y HA -0.221 4.329 4.550 0.000 0.000 0.292 189 Y C 2.668 178.371 175.900 -0.328 0.000 1.136 189 Y CA 1.514 59.307 58.100 -0.511 0.000 1.227 189 Y CB 0.017 38.225 38.460 -0.420 0.000 0.991 189 Y HN 0.109 nan 8.280 nan 0.000 0.545 190 S N -0.443 115.134 115.700 -0.205 0.000 2.343 190 S HA -0.207 4.263 4.470 0.000 0.000 0.219 190 S C 2.063 176.330 174.600 -0.555 0.000 1.033 190 S CA 1.638 59.653 58.200 -0.309 0.000 1.014 190 S CB -0.866 62.170 63.200 -0.273 0.000 0.915 190 S HN 0.313 nan 8.310 nan 0.000 0.435 191 V N 3.060 122.568 119.914 -0.676 0.000 2.295 191 V HA -0.103 4.017 4.120 0.000 0.000 0.246 191 V C -0.752 175.174 176.094 -0.280 0.000 1.049 191 V CA 1.740 63.702 62.300 -0.563 0.000 1.024 191 V CB -1.814 29.706 31.823 -0.505 0.000 0.648 191 V HN 0.329 nan 8.190 nan 0.000 0.447 192 P HA -0.156 nan 4.420 nan 0.000 0.215 192 P C 1.979 179.173 177.300 -0.177 0.000 1.157 192 P CA 2.451 65.406 63.100 -0.242 0.000 0.868 192 P CB -0.230 31.262 31.700 -0.347 0.000 0.788 193 T N -2.937 111.436 114.554 -0.301 0.000 2.852 193 T HA 0.019 4.369 4.350 0.000 0.000 0.256 193 T C 1.864 176.458 174.700 -0.176 0.000 1.038 193 T CA 0.658 62.609 62.100 -0.249 0.000 1.141 193 T CB -0.653 67.972 68.868 -0.405 0.000 0.869 193 T HN 0.026 nan 8.240 nan 0.000 0.439 194 R N 0.856 121.227 120.500 -0.215 0.000 2.127 194 R HA 0.244 4.584 4.340 0.000 0.000 0.217 194 R C 2.861 178.994 176.300 -0.278 0.000 1.074 194 R CA 0.936 56.917 56.100 -0.198 0.000 0.991 194 R CB -0.408 29.770 30.300 -0.203 0.000 0.895 194 R HN 0.543 nan 8.270 nan 0.000 0.450 195 G N -0.873 107.731 108.800 -0.327 0.000 2.539 195 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 195 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 195 G C 0.638 175.249 174.900 -0.481 0.000 1.141 195 G CA 0.246 45.076 45.100 -0.450 0.000 0.806 195 G HN 0.251 nan 8.290 nan 0.000 0.533 196 Y N -0.456 119.692 120.300 -0.253 0.000 2.527 196 Y HA 0.349 4.899 4.550 0.000 0.000 0.247 196 Y C 2.114 177.908 175.900 -0.177 0.000 1.138 196 Y CA -0.127 57.855 58.100 -0.196 0.000 1.228 196 Y CB 1.053 39.418 38.460 -0.157 0.000 1.252 196 Y HN 0.163 nan 8.280 nan 0.000 0.531 197 G N -0.541 108.221 108.800 -0.062 0.000 2.797 197 G HA2 -0.056 3.904 3.960 0.000 0.000 0.211 197 G HA3 -0.056 3.904 3.960 0.000 0.000 0.211 197 G C 1.516 176.357 174.900 -0.098 0.000 1.236 197 G CA 0.646 45.693 45.100 -0.087 0.000 0.833 197 G HN 0.230 nan 8.290 nan 0.000 0.624 198 S N -0.034 115.609 115.700 -0.094 0.000 2.501 198 S HA 0.434 4.904 4.470 0.000 0.000 0.220 198 S C 1.708 176.254 174.600 -0.089 0.000 0.997 198 S CA 1.243 59.400 58.200 -0.072 0.000 0.919 198 S CB 0.266 63.446 63.200 -0.033 0.000 0.778 198 S HN 1.763 nan 8.310 nan 0.000 0.523 199 A N 0.641 123.375 122.820 -0.144 0.000 2.860 199 A HA -0.154 4.167 4.320 0.000 0.000 0.267 199 A C 1.086 178.623 177.584 -0.078 0.000 1.421 199 A CA 1.154 53.084 52.037 -0.178 0.000 0.831 199 A CB -2.649 16.244 19.000 -0.178 0.000 1.041 199 A HN 0.590 nan 8.150 nan 0.000 0.623 200 L N -1.154 120.036 121.223 -0.055 0.000 2.240 200 L HA 0.071 4.411 4.340 0.000 0.000 0.211 200 L C 0.639 177.556 176.870 0.079 0.000 1.106 200 L CA 0.886 55.773 54.840 0.078 0.000 0.793 200 L CB -0.140 41.966 42.059 0.079 0.000 0.927 200 L HN 0.466 nan 8.230 nan 0.000 0.446 201 D N -0.880 119.337 120.400 -0.305 0.000 2.374 201 D HA 0.480 5.120 4.640 0.000 0.000 0.239 201 D C -0.174 175.111 176.300 -1.692 0.000 0.991 201 D CA -0.394 53.176 54.000 -0.718 0.000 0.960 201 D CB 1.383 41.965 40.800 -0.363 0.000 1.284 201 D HN -0.038 nan 8.370 nan 0.000 0.512 202 A N 1.319 122.710 122.820 -2.380 0.000 2.483 202 A HA 0.294 4.614 4.320 0.000 0.000 0.238 202 A C -1.445 175.533 177.584 -1.009 0.000 1.070 202 A CA -0.552 50.325 52.037 -1.934 0.000 0.770 202 A CB 0.019 17.832 19.000 -1.977 0.000 1.008 202 A HN 0.456 nan 8.150 nan 0.000 0.497 203 P HA 0.063 nan 4.420 nan 0.000 0.241 203 P C 0.763 177.917 177.300 -0.244 0.000 1.191 203 P CA 1.166 63.990 63.100 -0.460 0.000 0.771 203 P CB 0.137 31.674 31.700 -0.272 0.000 0.929 204 G N 0.487 108.981 108.800 -0.509 0.000 2.203 204 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 204 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 204 G C -0.184 174.545 174.900 -0.285 0.000 1.058 204 G CA -0.555 44.407 45.100 -0.229 0.000 0.781 204 G HN 0.339 nan 8.290 nan 0.000 0.496 205 R N -0.684 119.528 120.500 -0.480 0.000 2.486 205 R HA 0.818 5.158 4.340 0.000 0.000 0.286 205 R C 0.610 176.722 176.300 -0.314 0.000 0.999 205 R CA 0.182 55.975 56.100 -0.512 0.000 0.993 205 R CB 1.519 31.473 30.300 -0.576 0.000 1.084 205 R HN 0.997 nan 8.270 nan 0.000 0.487 206 c N -1.602 116.852 118.600 -0.242 0.000 3.216 206 c HA 0.425 4.995 4.570 0.000 0.000 0.346 206 c C -0.442 173.580 174.090 -0.112 0.000 1.384 206 c CA -1.100 55.142 56.329 -0.146 0.000 1.208 206 c CB 1.122 43.550 42.510 -0.136 0.000 1.483 206 c HN 0.721 nan 8.230 nan 0.000 0.453 207 S N 2.221 117.878 115.700 -0.072 0.000 2.564 207 S HA 0.345 4.815 4.470 0.000 0.000 0.278 207 S C -1.626 172.945 174.600 -0.048 0.000 1.333 207 S CA -0.157 58.014 58.200 -0.048 0.000 1.048 207 S CB 1.142 64.327 63.200 -0.024 0.000 0.900 207 S HN 0.756 nan 8.310 nan 0.000 0.505 208 P HA -0.161 nan 4.420 nan 0.000 0.216 208 P C 1.609 178.896 177.300 -0.021 0.000 1.154 208 P CA 1.527 64.611 63.100 -0.027 0.000 0.865 208 P CB -0.175 31.515 31.700 -0.016 0.000 0.789 209 T N -4.739 109.805 114.554 -0.017 0.000 3.088 209 T HA 0.025 4.375 4.350 0.000 0.000 0.259 209 T C 1.677 176.366 174.700 -0.018 0.000 1.122 209 T CA 0.381 62.473 62.100 -0.013 0.000 1.095 209 T CB -1.097 67.767 68.868 -0.006 0.000 0.930 209 T HN -0.125 nan 8.240 nan 0.000 0.508 210 V N 1.260 121.157 119.914 -0.028 0.000 2.379 210 V HA 0.111 4.231 4.120 0.000 0.000 0.245 210 V C 0.699 176.771 176.094 -0.036 0.000 1.044 210 V CA 1.481 63.760 62.300 -0.035 0.000 1.036 210 V CB -0.289 31.505 31.823 -0.050 0.000 0.664 210 V HN 0.595 nan 8.190 nan 0.000 0.453 211 D N -2.176 118.198 120.400 -0.044 0.000 2.452 211 D HA 0.235 4.875 4.640 0.000 0.000 0.226 211 D C -2.442 173.833 176.300 -0.041 0.000 1.366 211 D CA -1.363 52.610 54.000 -0.045 0.000 0.986 211 D CB 1.992 42.750 40.800 -0.070 0.000 1.420 211 D HN -0.053 nan 8.370 nan 0.000 0.583 212 P HA -0.104 nan 4.420 nan 0.000 0.223 212 P C 1.252 178.560 177.300 0.014 0.000 1.144 212 P CA 0.987 64.085 63.100 -0.003 0.000 0.783 212 P CB 0.298 32.002 31.700 0.007 0.000 0.771 213 S N -2.383 113.321 115.700 0.006 0.000 2.461 213 S HA -0.067 4.403 4.470 0.000 0.000 0.228 213 S C 0.944 175.577 174.600 0.054 0.000 1.005 213 S CA 0.009 58.244 58.200 0.058 0.000 0.942 213 S CB -1.453 61.770 63.200 0.037 0.000 0.776 213 S HN 0.052 nan 8.310 nan 0.000 0.514 214 c N 3.351 121.913 118.600 -0.063 0.000 2.611 214 c HA 0.184 4.754 4.570 0.000 0.000 0.416 214 c C 1.795 175.907 174.090 0.036 0.000 1.366 214 c CA -0.391 55.880 56.329 -0.097 0.000 1.761 214 c CB -1.249 41.150 42.510 -0.186 0.000 2.619 214 c HN 0.717 nan 8.230 nan 0.000 0.606 215 Y N 1.592 121.934 120.300 0.071 0.000 2.439 215 Y HA 0.404 4.954 4.550 0.000 0.000 0.292 215 Y C 0.751 176.668 175.900 0.029 0.000 1.130 215 Y CA 0.715 58.862 58.100 0.077 0.000 1.254 215 Y CB -0.326 38.197 38.460 0.104 0.000 1.000 215 Y HN 0.793 nan 8.280 nan 0.000 0.554 216 A N -0.960 121.576 122.820 -0.473 0.000 2.515 216 A HA 0.715 5.035 4.320 0.000 0.000 0.292 216 A C -0.305 177.054 177.584 -0.374 0.000 1.065 216 A CA -0.310 51.529 52.037 -0.329 0.000 0.641 216 A CB 0.436 19.290 19.000 -0.245 0.000 1.306 216 A HN 1.168 nan 8.150 nan 0.000 0.441 217 G N -0.355 108.328 108.800 -0.195 0.000 2.353 217 G HA2 0.477 4.437 3.960 0.000 0.000 0.424 217 G HA3 0.477 4.437 3.960 0.000 0.000 0.424 217 G C -1.691 173.173 174.900 -0.060 0.000 1.320 217 G CA 0.020 45.041 45.100 -0.132 0.000 0.995 217 G HN 1.873 nan 8.290 nan 0.000 0.580 218 N N -0.567 118.118 118.700 -0.025 0.000 2.812 218 N HA 0.317 5.057 4.740 0.000 0.000 0.262 218 N C 0.830 176.343 175.510 0.005 0.000 1.241 218 N CA 0.185 53.233 53.050 -0.003 0.000 0.854 218 N CB 1.485 39.981 38.487 0.015 0.000 1.506 218 N HN 0.424 nan 8.380 nan 0.000 0.576 219 S N 0.613 116.303 115.700 -0.016 0.000 2.442 219 S HA -0.102 4.368 4.470 0.000 0.000 0.236 219 S C 1.631 176.211 174.600 -0.032 0.000 1.007 219 S CA 1.043 59.219 58.200 -0.040 0.000 0.965 219 S CB 0.131 63.289 63.200 -0.070 0.000 0.773 219 S HN 0.609 nan 8.310 nan 0.000 0.504 220 S N 0.815 116.543 115.700 0.047 0.000 2.425 220 S HA -0.049 4.421 4.470 0.000 0.000 0.225 220 S C 2.033 176.751 174.600 0.196 0.000 1.024 220 S CA 1.457 59.757 58.200 0.167 0.000 0.951 220 S CB -0.177 63.205 63.200 0.304 0.000 0.796 220 S HN 0.782 nan 8.310 nan 0.000 0.498 221 T N -1.491 113.137 114.554 0.122 0.000 3.056 221 T HA 0.280 4.630 4.350 0.000 0.000 0.243 221 T C 1.477 176.227 174.700 0.084 0.000 0.995 221 T CA 0.075 62.256 62.100 0.135 0.000 1.091 221 T CB -0.484 68.424 68.868 0.066 0.000 0.990 221 T HN 0.290 nan 8.240 nan 0.000 0.464 222 E N 2.345 122.562 120.200 0.030 0.000 2.118 222 E HA -0.070 4.280 4.350 0.000 0.000 0.195 222 E C -0.677 175.851 176.600 -0.121 0.000 0.992 222 E CA 1.393 57.781 56.400 -0.020 0.000 0.804 222 E CB -1.173 28.575 29.700 0.080 0.000 0.741 222 E HN 0.460 nan 8.360 nan 0.000 0.458 223 P HA -0.166 nan 4.420 nan 0.000 0.216 223 P C 0.740 177.961 177.300 -0.132 0.000 1.150 223 P CA 1.208 64.196 63.100 -0.187 0.000 0.837 223 P CB -0.068 31.476 31.700 -0.261 0.000 0.786 224 Y N -1.176 119.187 120.300 0.106 0.000 2.263 224 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 224 Y C 2.289 178.175 175.900 -0.023 0.000 1.130 224 Y CA 0.773 58.935 58.100 0.104 0.000 1.179 224 Y CB -1.247 37.164 38.460 -0.082 0.000 0.998 224 Y HN -0.095 nan 8.280 nan 0.000 0.532 225 I N -1.165 119.402 120.570 -0.006 0.000 2.202 225 I HA -0.257 3.913 4.170 0.000 0.000 0.242 225 I C 2.122 178.070 176.117 -0.282 0.000 1.091 225 I CA 1.024 62.206 61.300 -0.197 0.000 1.368 225 I CB -0.577 37.324 38.000 -0.166 0.000 1.058 225 I HN 0.004 nan 8.210 nan 0.000 0.410 226 V N 1.065 120.838 119.914 -0.235 0.000 2.343 226 V HA -0.280 3.840 4.120 0.000 0.000 0.247 226 V C 2.723 178.772 176.094 -0.075 0.000 1.051 226 V CA 1.966 64.132 62.300 -0.223 0.000 1.036 226 V CB -1.008 30.452 31.823 -0.604 0.000 0.654 226 V HN 0.490 nan 8.190 nan 0.000 0.451 227 A N -0.654 122.132 122.820 -0.058 0.000 1.902 227 A HA -0.303 4.017 4.320 0.000 0.000 0.217 227 A C 2.097 179.801 177.584 0.201 0.000 1.181 227 A CA 2.331 54.378 52.037 0.016 0.000 0.623 227 A CB -0.826 18.051 19.000 -0.206 0.000 0.818 227 A HN 0.710 nan 8.150 nan 0.000 0.443 228 H N -0.909 118.217 119.070 0.093 0.000 2.321 228 H HA -0.142 4.414 4.556 0.000 0.000 0.300 228 H C 1.905 177.342 175.328 0.182 0.000 1.087 228 H CA 2.317 58.435 56.048 0.117 0.000 1.319 228 H CB -0.343 29.369 29.762 -0.085 0.000 1.379 228 H HN 0.758 nan 8.280 nan 0.000 0.501 229 H N -0.735 118.475 119.070 0.233 0.000 2.423 229 H HA -0.091 4.465 4.556 0.000 0.000 0.297 229 H C 2.279 177.771 175.328 0.273 0.000 1.075 229 H CA 0.859 57.029 56.048 0.203 0.000 1.342 229 H CB 0.241 30.121 29.762 0.197 0.000 1.395 229 H HN 0.500 nan 8.280 nan 0.000 0.530 230 Q N 0.487 120.502 119.800 0.358 0.000 2.050 230 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 230 Q C 2.346 178.491 176.000 0.241 0.000 0.980 230 Q CA 1.099 57.028 55.803 0.211 0.000 0.840 230 Q CB 0.020 28.708 28.738 -0.083 0.000 0.898 230 Q HN 0.487 nan 8.270 nan 0.000 0.424 231 L N 0.276 121.648 121.223 0.247 0.000 2.046 231 L HA -0.216 4.124 4.340 0.000 0.000 0.208 231 L C 2.296 179.339 176.870 0.287 0.000 1.077 231 L CA 0.953 55.956 54.840 0.272 0.000 0.747 231 L CB -0.336 41.908 42.059 0.307 0.000 0.896 231 L HN 0.253 nan 8.230 nan 0.000 0.432 232 L N -0.778 120.588 121.223 0.238 0.000 2.056 232 L HA -0.170 4.170 4.340 0.000 0.000 0.207 232 L C 2.859 179.861 176.870 0.220 0.000 1.078 232 L CA 1.096 56.058 54.840 0.203 0.000 0.749 232 L CB -0.742 41.418 42.059 0.168 0.000 0.901 232 L HN 0.235 nan 8.230 nan 0.000 0.433 233 A N -0.182 122.807 122.820 0.282 0.000 1.877 233 A HA -0.297 4.023 4.320 0.000 0.000 0.216 233 A C 2.132 179.981 177.584 0.442 0.000 1.186 233 A CA 1.971 54.224 52.037 0.360 0.000 0.620 233 A CB -0.906 18.327 19.000 0.388 0.000 0.822 233 A HN 0.590 nan 8.150 nan 0.000 0.443 234 H N 0.022 119.287 119.070 0.326 0.000 2.319 234 H HA -0.012 4.544 4.556 0.000 0.000 0.299 234 H C 2.055 177.502 175.328 0.198 0.000 1.092 234 H CA 2.330 58.556 56.048 0.297 0.000 1.302 234 H CB -0.335 29.536 29.762 0.182 0.000 1.373 234 H HN 0.359 nan 8.280 nan 0.000 0.497 235 A N 0.386 123.215 122.820 0.015 0.000 1.933 235 A HA -0.157 4.163 4.320 0.000 0.000 0.218 235 A C 2.318 179.871 177.584 -0.052 0.000 1.175 235 A CA 1.845 53.844 52.037 -0.064 0.000 0.628 235 A CB -0.561 18.488 19.000 0.082 0.000 0.814 235 A HN 0.434 nan 8.150 nan 0.000 0.444 236 K N -0.289 120.126 120.400 0.025 0.000 2.057 236 K HA -0.039 4.281 4.320 0.000 0.000 0.207 236 K C 1.674 178.268 176.600 -0.010 0.000 1.049 236 K CA 1.623 57.922 56.287 0.021 0.000 0.931 236 K CB -0.526 32.007 32.500 0.055 0.000 0.714 236 K HN 0.195 nan 8.250 nan 0.000 0.440 237 V N -0.202 119.694 119.914 -0.030 0.000 2.427 237 V HA -0.179 3.941 4.120 0.000 0.000 0.248 237 V C 2.138 178.226 176.094 -0.010 0.000 1.051 237 V CA 1.466 63.727 62.300 -0.064 0.000 1.048 237 V CB -0.145 31.563 31.823 -0.190 0.000 0.666 237 V HN 0.105 nan 8.190 nan 0.000 0.456 238 V N 0.482 120.322 119.914 -0.123 0.000 2.427 238 V HA -0.283 3.837 4.120 0.000 0.000 0.248 238 V C 2.255 178.338 176.094 -0.018 0.000 1.051 238 V CA 2.402 64.643 62.300 -0.099 0.000 1.048 238 V CB -0.636 31.060 31.823 -0.212 0.000 0.666 238 V HN 0.685 nan 8.190 nan 0.000 0.456 239 D N -0.136 120.245 120.400 -0.032 0.000 2.117 239 D HA -0.202 4.438 4.640 0.000 0.000 0.197 239 D C 2.005 178.305 176.300 -0.001 0.000 0.987 239 D CA 1.365 55.353 54.000 -0.019 0.000 0.829 239 D CB -0.100 40.688 40.800 -0.020 0.000 0.961 239 D HN 0.295 nan 8.370 nan 0.000 0.460 240 L N -0.405 120.840 121.223 0.036 0.000 2.017 240 L HA -0.140 4.200 4.340 0.000 0.000 0.208 240 L C 2.066 179.009 176.870 0.121 0.000 1.073 240 L CA 1.665 56.559 54.840 0.089 0.000 0.745 240 L CB -1.116 41.028 42.059 0.142 0.000 0.894 240 L HN 0.193 nan 8.230 nan 0.000 0.432 241 Y N 0.593 120.836 120.300 -0.095 0.000 2.145 241 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 241 Y C 2.612 178.390 175.900 -0.203 0.000 1.145 241 Y CA 1.958 59.836 58.100 -0.371 0.000 1.148 241 Y CB -0.151 37.865 38.460 -0.740 0.000 0.981 241 Y HN 0.165 nan 8.280 nan 0.000 0.507 242 R N -0.202 120.216 120.500 -0.137 0.000 2.193 242 R HA -0.043 4.297 4.340 0.000 0.000 0.213 242 R C 1.958 178.158 176.300 -0.167 0.000 1.055 242 R CA 1.142 57.136 56.100 -0.177 0.000 0.995 242 R CB -0.056 30.207 30.300 -0.062 0.000 0.893 242 R HN 0.342 nan 8.270 nan 0.000 0.459 243 K N -0.375 119.947 120.400 -0.130 0.000 2.276 243 K HA 0.089 4.409 4.320 0.000 0.000 0.198 243 K C 0.998 177.501 176.600 -0.160 0.000 1.052 243 K CA 0.495 56.710 56.287 -0.119 0.000 0.984 243 K CB 0.362 32.814 32.500 -0.079 0.000 0.836 243 K HN 0.014 nan 8.250 nan 0.000 0.490 244 N N -0.742 117.833 118.700 -0.207 0.000 2.197 244 N HA 0.057 4.797 4.740 0.000 0.000 0.201 244 N C -0.158 174.939 175.510 -0.688 0.000 1.148 244 N CA 0.481 53.299 53.050 -0.386 0.000 0.883 244 N CB 0.661 38.911 38.487 -0.395 0.000 1.012 244 N HN 0.109 nan 8.380 nan 0.000 0.507 245 Y N -0.919 119.182 120.300 -0.332 0.000 2.719 245 Y HA 0.247 4.797 4.550 0.000 0.000 0.251 245 Y C 1.742 177.164 175.900 -0.797 0.000 1.159 245 Y CA -0.290 57.452 58.100 -0.597 0.000 1.166 245 Y CB 0.495 38.480 38.460 -0.792 0.000 1.219 245 Y HN -0.112 nan 8.280 nan 0.000 0.551 246 T N -0.284 114.027 114.554 -0.405 0.000 2.929 246 T HA -0.185 4.165 4.350 0.000 0.000 0.271 246 T C 1.966 176.526 174.700 -0.234 0.000 1.085 246 T CA 1.958 63.862 62.100 -0.327 0.000 1.125 246 T CB -0.242 68.511 68.868 -0.191 0.000 0.874 246 T HN 0.651 nan 8.240 nan 0.000 0.494 247 H N 0.015 118.986 119.070 -0.165 0.000 2.521 247 H HA 0.053 4.609 4.556 0.000 0.000 0.286 247 H C 1.753 177.043 175.328 -0.063 0.000 1.034 247 H CA 0.872 56.859 56.048 -0.101 0.000 1.278 247 H CB -0.361 29.346 29.762 -0.093 0.000 1.386 247 H HN 0.512 nan 8.280 nan 0.000 0.567 248 Q N 0.686 120.170 119.800 -0.527 0.000 2.435 248 Q HA 0.076 4.416 4.340 0.000 0.000 0.207 248 Q C 1.109 177.031 176.000 -0.130 0.000 0.956 248 Q CA 0.414 56.055 55.803 -0.270 0.000 0.917 248 Q CB 0.279 28.871 28.738 -0.244 0.000 0.997 248 Q HN 0.758 nan 8.270 nan 0.000 0.497 249 G N 0.911 109.623 108.800 -0.147 0.000 2.273 249 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 249 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 249 G C 0.206 175.050 174.900 -0.092 0.000 1.047 249 G CA 0.124 45.166 45.100 -0.097 0.000 0.869 249 G HN 0.498 nan 8.290 nan 0.000 0.502 250 G N -1.232 107.547 108.800 -0.034 0.000 2.705 250 G HA2 0.749 4.709 3.960 0.000 0.000 0.299 250 G HA3 0.749 4.709 3.960 0.000 0.000 0.299 250 G C -0.372 174.604 174.900 0.126 0.000 1.315 250 G CA -0.845 44.255 45.100 0.000 0.000 1.045 250 G HN 0.395 nan 8.290 nan 0.000 0.517 251 K N -0.852 119.572 120.400 0.040 0.000 2.435 251 K HA 0.640 4.960 4.320 0.000 0.000 0.251 251 K C -1.406 175.386 176.600 0.320 0.000 0.954 251 K CA -0.605 55.822 56.287 0.234 0.000 0.820 251 K CB 2.992 35.634 32.500 0.236 0.000 1.292 251 K HN 0.388 nan 8.250 nan 0.000 0.436 252 I N 0.114 120.832 120.570 0.246 0.000 2.769 252 I HA 0.691 4.861 4.170 0.000 0.000 0.298 252 I C -1.101 174.876 176.117 -0.233 0.000 1.128 252 I CA -0.262 61.037 61.300 -0.003 0.000 1.031 252 I CB 2.202 40.006 38.000 -0.327 0.000 1.235 252 I HN 0.770 nan 8.210 nan 0.000 0.423 253 G N 5.530 114.074 108.800 -0.425 0.000 2.576 253 G HA2 0.559 4.519 3.960 0.000 0.000 0.290 253 G HA3 0.559 4.519 3.960 0.000 0.000 0.290 253 G C -3.389 171.426 174.900 -0.141 0.000 1.442 253 G CA -0.829 44.022 45.100 -0.415 0.000 0.792 253 G HN 0.350 nan 8.290 nan 0.000 0.491 254 P HA 0.460 nan 4.420 nan 0.000 0.280 254 P C -0.626 176.594 177.300 -0.135 0.000 1.272 254 P CA -0.169 62.861 63.100 -0.117 0.000 0.819 254 P CB 1.778 33.230 31.700 -0.414 0.000 1.122 255 T N 1.908 116.389 114.554 -0.122 0.000 2.779 255 T HA 0.478 4.828 4.350 0.000 0.000 0.280 255 T C 0.083 174.687 174.700 -0.160 0.000 0.987 255 T CA -0.302 61.733 62.100 -0.108 0.000 0.966 255 T CB 0.240 69.050 68.868 -0.097 0.000 0.933 255 T HN 0.242 nan 8.240 nan 0.000 0.442 256 M N 3.270 122.797 119.600 -0.123 0.000 2.364 256 M HA 0.481 4.961 4.480 0.000 0.000 0.334 256 M C -0.457 175.818 176.300 -0.041 0.000 1.107 256 M CA -1.160 54.080 55.300 -0.099 0.000 0.988 256 M CB 1.696 34.294 32.600 -0.002 0.000 1.673 256 M HN 0.534 nan 8.290 nan 0.000 0.441 257 I N 3.697 124.251 120.570 -0.027 0.000 2.371 257 I HA 0.335 4.505 4.170 0.000 0.000 0.290 257 I C 0.047 176.307 176.117 0.239 0.000 1.028 257 I CA 0.326 61.669 61.300 0.071 0.000 1.345 257 I CB 0.860 38.916 38.000 0.093 0.000 1.407 257 I HN 0.761 nan 8.210 nan 0.000 0.501 258 T N 5.450 120.168 114.554 0.273 0.000 2.918 258 T HA 0.784 5.134 4.350 0.000 0.000 0.286 258 T C -0.158 174.732 174.700 0.316 0.000 1.026 258 T CA -0.879 61.487 62.100 0.442 0.000 1.031 258 T CB 1.489 70.580 68.868 0.371 0.000 1.046 258 T HN 0.703 nan 8.240 nan 0.000 0.479 259 R N 0.359 120.986 120.500 0.211 0.000 2.739 259 R HA 0.419 4.759 4.340 0.000 0.000 0.271 259 R C -1.388 174.827 176.300 -0.142 0.000 1.010 259 R CA -0.937 55.054 56.100 -0.181 0.000 0.897 259 R CB 2.272 32.021 30.300 -0.920 0.000 1.236 259 R HN 0.784 nan 8.270 nan 0.000 0.466 260 W N 2.454 123.565 121.300 -0.316 0.000 2.497 260 W HA 0.547 5.207 4.660 0.000 0.000 0.359 260 W C -1.427 174.647 176.519 -0.742 0.000 1.131 260 W CA -0.534 56.622 57.345 -0.315 0.000 1.280 260 W CB 1.290 30.751 29.460 0.002 0.000 1.319 260 W HN 0.380 nan 8.180 nan 0.000 0.626 261 F N 3.013 122.437 119.950 -0.877 0.000 2.569 261 F HA 0.505 5.032 4.527 0.000 0.000 0.312 261 F C -0.393 174.974 175.800 -0.721 0.000 1.109 261 F CA -0.725 56.885 58.000 -0.650 0.000 0.919 261 F CB 1.406 40.091 39.000 -0.525 0.000 1.211 261 F HN -0.068 nan 8.300 nan 0.000 0.446 262 L N 3.379 124.489 121.223 -0.189 0.000 2.341 262 L HA 0.634 4.974 4.340 0.000 0.000 0.267 262 L C -2.654 174.306 176.870 0.151 0.000 1.009 262 L CA -2.368 52.450 54.840 -0.037 0.000 0.819 262 L CB 2.695 44.750 42.059 -0.008 0.000 1.323 262 L HN 0.286 nan 8.230 nan 0.000 0.425 263 P HA 0.011 nan 4.420 nan 0.000 0.276 263 P C -0.150 177.264 177.300 0.190 0.000 1.235 263 P CA -0.109 63.076 63.100 0.143 0.000 0.772 263 P CB 0.384 32.126 31.700 0.071 0.000 0.871 264 Y N 3.629 123.948 120.300 0.030 0.000 2.256 264 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 264 Y C 0.383 176.171 175.900 -0.187 0.000 1.155 264 Y CA 1.528 59.552 58.100 -0.127 0.000 1.203 264 Y CB 0.136 38.551 38.460 -0.075 0.000 0.980 264 Y HN 0.252 nan 8.280 nan 0.000 0.530 265 N N 0.636 119.284 118.700 -0.086 0.000 2.549 265 N HA 0.069 4.809 4.740 0.000 0.000 0.281 265 N C -0.702 174.779 175.510 -0.048 0.000 1.084 265 N CA 0.054 53.014 53.050 -0.150 0.000 0.862 265 N CB 0.786 39.221 38.487 -0.088 0.000 1.333 265 N HN 0.318 nan 8.380 nan 0.000 0.523 266 D N 1.068 121.434 120.400 -0.057 0.000 2.378 266 D HA -0.084 4.556 4.640 0.000 0.000 0.227 266 D C 1.040 177.334 176.300 -0.011 0.000 1.012 266 D CA 0.839 54.832 54.000 -0.012 0.000 0.905 266 D CB -0.088 40.714 40.800 0.004 0.000 0.895 266 D HN 0.511 nan 8.370 nan 0.000 0.532 267 T N -4.308 110.232 114.554 -0.024 0.000 3.084 267 T HA 0.111 4.461 4.350 0.000 0.000 0.270 267 T C -0.085 174.606 174.700 -0.015 0.000 1.008 267 T CA -0.599 61.490 62.100 -0.019 0.000 0.900 267 T CB 0.033 68.887 68.868 -0.024 0.000 1.084 267 T HN -0.014 nan 8.240 nan 0.000 0.538 268 D N 1.858 122.254 120.400 -0.006 0.000 2.349 268 D HA 0.275 4.915 4.640 0.000 0.000 0.232 268 D C 1.578 177.866 176.300 -0.021 0.000 1.071 268 D CA -1.010 52.996 54.000 0.010 0.000 0.832 268 D CB 1.426 42.262 40.800 0.059 0.000 1.086 268 D HN 0.286 nan 8.370 nan 0.000 0.504 269 R N 3.620 124.059 120.500 -0.102 0.000 2.127 269 R HA -0.180 4.160 4.340 0.000 0.000 0.238 269 R C 0.890 177.074 176.300 -0.193 0.000 1.134 269 R CA 1.088 57.084 56.100 -0.174 0.000 0.975 269 R CB -0.536 29.610 30.300 -0.257 0.000 0.865 269 R HN 0.525 nan 8.270 nan 0.000 0.447 270 H N 0.401 119.472 119.070 0.002 0.000 2.357 270 H HA -0.011 4.545 4.556 0.000 0.000 0.301 270 H C 2.235 177.560 175.328 -0.004 0.000 1.082 270 H CA 1.631 57.676 56.048 -0.004 0.000 1.342 270 H CB -0.113 29.645 29.762 -0.006 0.000 1.389 270 H HN 0.336 nan 8.280 nan 0.000 0.511 271 S N 0.374 116.146 115.700 0.121 0.000 2.368 271 S HA -0.059 4.411 4.470 0.000 0.000 0.224 271 S C 2.312 176.937 174.600 0.042 0.000 1.029 271 S CA 0.512 58.765 58.200 0.088 0.000 0.988 271 S CB -0.268 63.005 63.200 0.122 0.000 0.838 271 S HN 0.236 nan 8.310 nan 0.000 0.462 272 I N 1.683 122.266 120.570 0.022 0.000 2.226 272 I HA -0.175 3.995 4.170 0.000 0.000 0.245 272 I C 2.816 178.927 176.117 -0.009 0.000 1.100 272 I CA 1.207 62.509 61.300 0.003 0.000 1.374 272 I CB -0.513 37.484 38.000 -0.005 0.000 1.057 272 I HN 0.392 nan 8.210 nan 0.000 0.413 273 A N 0.647 123.461 122.820 -0.009 0.000 1.902 273 A HA -0.136 4.184 4.320 0.000 0.000 0.217 273 A C 2.538 180.114 177.584 -0.014 0.000 1.181 273 A CA 1.743 53.776 52.037 -0.005 0.000 0.623 273 A CB -0.817 18.184 19.000 0.002 0.000 0.818 273 A HN 0.428 nan 8.150 nan 0.000 0.443 274 A N -0.956 121.852 122.820 -0.019 0.000 1.933 274 A HA -0.078 4.242 4.320 0.000 0.000 0.218 274 A C 2.273 179.787 177.584 -0.116 0.000 1.175 274 A CA 2.256 54.255 52.037 -0.064 0.000 0.628 274 A CB -1.175 17.790 19.000 -0.059 0.000 0.814 274 A HN 0.435 nan 8.150 nan 0.000 0.444 275 T N -0.047 114.451 114.554 -0.093 0.000 2.777 275 T HA -0.098 4.252 4.350 0.000 0.000 0.266 275 T C 1.789 176.385 174.700 -0.173 0.000 1.040 275 T CA 1.463 63.478 62.100 -0.142 0.000 1.141 275 T CB -0.191 68.628 68.868 -0.083 0.000 0.868 275 T HN 0.461 nan 8.240 nan 0.000 0.444 276 E N 1.174 121.320 120.200 -0.092 0.000 2.152 276 E HA 0.009 4.359 4.350 0.000 0.000 0.192 276 E C 2.415 179.011 176.600 -0.007 0.000 0.983 276 E CA 0.673 57.044 56.400 -0.047 0.000 0.818 276 E CB -0.211 29.492 29.700 0.004 0.000 0.758 276 E HN 0.436 nan 8.360 nan 0.000 0.467 277 R N -0.112 120.386 120.500 -0.002 0.000 2.096 277 R HA -0.016 4.324 4.340 0.000 0.000 0.235 277 R C 2.276 178.636 176.300 0.099 0.000 1.127 277 R CA 0.948 57.109 56.100 0.101 0.000 0.968 277 R CB -0.149 30.184 30.300 0.054 0.000 0.861 277 R HN 0.146 nan 8.270 nan 0.000 0.440 278 M N 0.908 120.402 119.600 -0.177 0.000 2.159 278 M HA -0.153 4.327 4.480 0.000 0.000 0.263 278 M C 1.848 177.979 176.300 -0.283 0.000 1.063 278 M CA 1.679 56.706 55.300 -0.454 0.000 1.110 278 M CB -0.569 31.310 32.600 -1.201 0.000 1.374 278 M HN 0.038 nan 8.290 nan 0.000 0.411 279 K N -0.353 119.964 120.400 -0.139 0.000 2.057 279 K HA -0.152 4.168 4.320 0.000 0.000 0.207 279 K C 1.938 178.720 176.600 0.302 0.000 1.049 279 K CA 0.998 57.369 56.287 0.139 0.000 0.931 279 K CB -0.058 32.438 32.500 -0.006 0.000 0.714 279 K HN 0.298 nan 8.250 nan 0.000 0.440 280 E N 0.127 120.469 120.200 0.235 0.000 2.072 280 E HA -0.114 4.236 4.350 0.000 0.000 0.190 280 E C 1.948 178.657 176.600 0.182 0.000 0.982 280 E CA 1.137 57.665 56.400 0.214 0.000 0.803 280 E CB -0.123 29.643 29.700 0.111 0.000 0.755 280 E HN 0.262 nan 8.360 nan 0.000 0.453 281 F N -0.591 119.445 119.950 0.143 0.000 2.367 281 F HA -0.056 4.471 4.527 0.000 0.000 0.298 281 F C 2.064 178.109 175.800 0.409 0.000 1.094 281 F CA 0.640 58.730 58.000 0.151 0.000 1.409 281 F CB -0.089 38.933 39.000 0.037 0.000 1.064 281 F HN -0.019 nan 8.300 nan 0.000 0.528 282 F N -0.382 119.819 119.950 0.419 0.000 2.243 282 F HA 0.072 4.599 4.527 0.000 0.000 0.287 282 F C 1.770 177.862 175.800 0.487 0.000 1.067 282 F CA 1.284 59.522 58.000 0.395 0.000 1.304 282 F CB -0.154 38.993 39.000 0.244 0.000 1.087 282 F HN -0.250 nan 8.300 nan 0.000 0.513 283 L N -1.001 120.606 121.223 0.640 0.000 2.200 283 L HA 0.176 4.516 4.340 0.000 0.000 0.200 283 L C 2.676 179.793 176.870 0.412 0.000 1.072 283 L CA 0.970 56.140 54.840 0.550 0.000 0.787 283 L CB -1.441 41.008 42.059 0.651 0.000 0.957 283 L HN 0.208 nan 8.230 nan 0.000 0.459 284 G N -0.442 108.604 108.800 0.412 0.000 2.450 284 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 284 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 284 G C 1.280 176.345 174.900 0.275 0.000 1.130 284 G CA 0.230 45.524 45.100 0.323 0.000 0.760 284 G HN 0.397 nan 8.290 nan 0.000 0.557 285 W N 1.108 122.412 121.300 0.008 0.000 2.308 285 W HA -0.067 4.593 4.660 0.000 0.000 0.301 285 W C 1.642 177.938 176.519 -0.371 0.000 1.220 285 W CA 1.142 58.363 57.345 -0.208 0.000 1.240 285 W CB -0.538 28.692 29.460 -0.383 0.000 1.142 285 W HN 0.258 nan 8.180 nan 0.000 0.521 286 F N -1.845 118.266 119.950 0.269 0.000 2.553 286 F HA 0.011 4.538 4.527 0.000 0.000 0.282 286 F C 2.279 178.059 175.800 -0.033 0.000 1.089 286 F CA 0.525 58.555 58.000 0.049 0.000 1.411 286 F CB -1.147 37.795 39.000 -0.096 0.000 1.125 286 F HN -0.347 nan 8.300 nan 0.000 0.610 287 M N 0.445 120.070 119.600 0.041 0.000 2.319 287 M HA 0.051 4.531 4.480 0.000 0.000 0.265 287 M C 2.405 178.614 176.300 -0.151 0.000 1.068 287 M CA 1.192 56.307 55.300 -0.309 0.000 1.118 287 M CB -1.897 30.057 32.600 -1.076 0.000 1.395 287 M HN 0.248 nan 8.290 nan 0.000 0.435 288 G N 1.268 110.099 108.800 0.052 0.000 2.433 288 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 288 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 288 G C -0.944 173.975 174.900 0.031 0.000 1.186 288 G CA 0.356 45.534 45.100 0.131 0.000 0.779 288 G HN 0.322 nan 8.290 nan 0.000 0.543 289 P HA -0.018 nan 4.420 nan 0.000 0.216 289 P C 2.023 179.242 177.300 -0.135 0.000 1.153 289 P CA 0.695 63.659 63.100 -0.226 0.000 0.848 289 P CB -0.102 31.441 31.700 -0.261 0.000 0.787 290 L N -1.285 119.924 121.223 -0.023 0.000 2.201 290 L HA -0.116 4.224 4.340 0.000 0.000 0.212 290 L C 2.130 179.124 176.870 0.206 0.000 1.105 290 L CA 2.032 56.922 54.840 0.084 0.000 0.775 290 L CB -1.190 40.875 42.059 0.011 0.000 0.913 290 L HN 0.177 nan 8.230 nan 0.000 0.440 291 T N -6.143 108.503 114.554 0.153 0.000 2.990 291 T HA 0.064 4.414 4.350 0.000 0.000 0.250 291 T C 1.272 176.026 174.700 0.089 0.000 1.041 291 T CA 0.383 62.616 62.100 0.221 0.000 1.010 291 T CB 0.134 69.265 68.868 0.439 0.000 1.003 291 T HN 0.126 nan 8.240 nan 0.000 0.499 292 N N -0.035 118.696 118.700 0.052 0.000 2.067 292 N HA 0.284 5.024 4.740 0.000 0.000 0.227 292 N C 1.253 176.722 175.510 -0.068 0.000 1.348 292 N CA 0.781 53.837 53.050 0.010 0.000 0.879 292 N CB 0.693 39.230 38.487 0.084 0.000 1.109 292 N HN 0.439 nan 8.380 nan 0.000 0.501 293 G N 0.325 109.031 108.800 -0.157 0.000 2.148 293 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 293 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 293 G C 0.033 174.724 174.900 -0.348 0.000 0.981 293 G CA 0.934 45.839 45.100 -0.325 0.000 0.670 293 G HN 0.754 nan 8.290 nan 0.000 0.528 294 T N -3.007 111.434 114.554 -0.188 0.000 2.883 294 T HA 0.645 4.995 4.350 0.000 0.000 0.301 294 T C -0.380 174.321 174.700 0.002 0.000 1.158 294 T CA -1.046 61.032 62.100 -0.037 0.000 1.007 294 T CB 2.048 70.951 68.868 0.057 0.000 1.186 294 T HN 0.364 nan 8.240 nan 0.000 0.499 295 Y N 1.280 121.715 120.300 0.226 0.000 2.314 295 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 295 Y C -2.030 173.901 175.900 0.051 0.000 1.266 295 Y CA -1.811 56.376 58.100 0.145 0.000 1.391 295 Y CB 0.051 38.573 38.460 0.103 0.000 1.306 295 Y HN 0.476 nan 8.280 nan 0.000 0.558 296 P HA -0.039 nan 4.420 nan 0.000 0.267 296 P C 0.225 177.534 177.300 0.015 0.000 1.200 296 P CA 0.051 63.194 63.100 0.071 0.000 0.772 296 P CB 0.729 32.430 31.700 0.002 0.000 0.855 297 Q N 2.706 122.521 119.800 0.025 0.000 2.135 297 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 297 Q C 1.577 177.560 176.000 -0.028 0.000 0.981 297 Q CA 1.694 57.503 55.803 0.010 0.000 0.856 297 Q CB -1.064 27.689 28.738 0.025 0.000 0.902 297 Q HN 0.422 nan 8.270 nan 0.000 0.425 298 I N -0.531 120.015 120.570 -0.039 0.000 2.361 298 I HA -0.220 3.950 4.170 0.000 0.000 0.251 298 I C 1.772 177.817 176.117 -0.120 0.000 1.133 298 I CA 1.451 62.738 61.300 -0.022 0.000 1.413 298 I CB -0.131 37.905 38.000 0.060 0.000 1.073 298 I HN 0.314 nan 8.210 nan 0.000 0.424 299 M N -0.718 118.667 119.600 -0.360 0.000 2.156 299 M HA -0.119 4.361 4.480 0.000 0.000 0.264 299 M C 2.291 178.413 176.300 -0.297 0.000 1.067 299 M CA 1.637 56.609 55.300 -0.546 0.000 1.131 299 M CB -0.378 31.767 32.600 -0.758 0.000 1.368 299 M HN 0.175 nan 8.290 nan 0.000 0.416 300 I N 0.558 121.023 120.570 -0.174 0.000 2.163 300 I HA -0.327 3.843 4.170 0.000 0.000 0.243 300 I C 1.855 177.912 176.117 -0.100 0.000 1.085 300 I CA 1.256 62.489 61.300 -0.113 0.000 1.347 300 I CB -0.575 37.412 38.000 -0.022 0.000 1.044 300 I HN 0.270 nan 8.210 nan 0.000 0.408 301 D N 0.272 120.633 120.400 -0.065 0.000 2.097 301 D HA -0.124 4.516 4.640 0.000 0.000 0.197 301 D C 2.250 178.525 176.300 -0.042 0.000 0.984 301 D CA 1.628 55.604 54.000 -0.040 0.000 0.826 301 D CB -0.424 40.370 40.800 -0.011 0.000 0.973 301 D HN 0.270 nan 8.370 nan 0.000 0.460 302 T N 0.411 114.955 114.554 -0.016 0.000 2.732 302 T HA -0.034 4.316 4.350 0.000 0.000 0.261 302 T C 2.226 176.889 174.700 -0.062 0.000 1.040 302 T CA 0.688 62.796 62.100 0.013 0.000 1.145 302 T CB -0.234 68.741 68.868 0.179 0.000 0.866 302 T HN -0.044 nan 8.240 nan 0.000 0.427 303 V N 0.873 120.698 119.914 -0.148 0.000 2.667 303 V HA 0.126 4.246 4.120 0.000 0.000 0.252 303 V C 2.186 178.112 176.094 -0.279 0.000 1.065 303 V CA 0.890 63.004 62.300 -0.309 0.000 1.083 303 V CB -1.711 29.701 31.823 -0.685 0.000 0.692 303 V HN 0.723 nan 8.190 nan 0.000 0.468 304 G N 0.647 109.320 108.800 -0.212 0.000 2.685 304 G HA2 -0.490 3.470 3.960 0.000 0.000 0.329 304 G HA3 -0.490 3.470 3.960 0.000 0.000 0.329 304 G C 1.033 175.826 174.900 -0.180 0.000 1.271 304 G CA 0.898 45.900 45.100 -0.163 0.000 1.003 304 G HN 0.441 nan 8.290 nan 0.000 0.549 305 E N 0.591 120.705 120.200 -0.144 0.000 2.267 305 E HA -0.090 4.260 4.350 0.000 0.000 0.197 305 E C 2.583 179.089 176.600 -0.158 0.000 0.998 305 E CA 1.090 57.413 56.400 -0.129 0.000 0.830 305 E CB -0.086 29.558 29.700 -0.094 0.000 0.751 305 E HN 0.534 nan 8.360 nan 0.000 0.491 306 R N -0.267 120.112 120.500 -0.203 0.000 2.299 306 R HA 0.050 4.390 4.340 0.000 0.000 0.197 306 R C 0.115 176.203 176.300 -0.353 0.000 0.971 306 R CA -0.096 55.874 56.100 -0.217 0.000 1.030 306 R CB 0.126 30.318 30.300 -0.179 0.000 0.932 306 R HN 0.042 nan 8.270 nan 0.000 0.477 307 L N 2.032 122.997 121.223 -0.429 0.000 2.257 307 L HA 0.363 4.703 4.340 0.000 0.000 0.290 307 L C -2.413 174.250 176.870 -0.346 0.000 1.044 307 L CA -2.333 52.201 54.840 -0.509 0.000 0.810 307 L CB 1.045 42.754 42.059 -0.584 0.000 1.193 307 L HN -0.202 nan 8.230 nan 0.000 0.425 308 P HA 0.237 nan 4.420 nan 0.000 0.270 308 P C -1.272 175.795 177.300 -0.388 0.000 1.223 308 P CA -0.262 62.528 63.100 -0.517 0.000 0.785 308 P CB 0.689 31.751 31.700 -1.065 0.000 0.923 309 S N 0.621 116.145 115.700 -0.293 0.000 2.537 309 S HA 0.620 5.090 4.470 0.000 0.000 0.301 309 S C -0.716 173.873 174.600 -0.018 0.000 1.092 309 S CA -0.691 57.463 58.200 -0.076 0.000 1.048 309 S CB 0.438 63.639 63.200 0.001 0.000 1.053 309 S HN 0.111 nan 8.310 nan 0.000 0.501 310 F N 2.327 122.410 119.950 0.223 0.000 2.394 310 F HA 0.461 4.988 4.527 0.000 0.000 0.340 310 F C 1.437 177.299 175.800 0.104 0.000 1.105 310 F CA -0.405 57.708 58.000 0.188 0.000 1.124 310 F CB 1.401 40.447 39.000 0.076 0.000 1.145 310 F HN 0.827 nan 8.300 nan 0.000 0.505 311 S N 2.911 118.778 115.700 0.278 0.000 2.624 311 S HA 0.276 4.746 4.470 0.000 0.000 0.263 311 S C -1.995 172.691 174.600 0.142 0.000 1.287 311 S CA -1.040 57.259 58.200 0.165 0.000 0.990 311 S CB 1.141 64.417 63.200 0.126 0.000 0.950 311 S HN 0.382 nan 8.310 nan 0.000 0.561 312 P HA -0.124 nan 4.420 nan 0.000 0.216 312 P C 1.442 178.767 177.300 0.043 0.000 1.150 312 P CA 1.369 64.503 63.100 0.057 0.000 0.843 312 P CB 0.051 31.775 31.700 0.040 0.000 0.787 313 E N -0.016 120.214 120.200 0.050 0.000 2.072 313 E HA -0.211 4.139 4.350 0.000 0.000 0.191 313 E C 1.777 178.402 176.600 0.042 0.000 0.985 313 E CA 1.089 57.511 56.400 0.037 0.000 0.801 313 E CB -0.188 29.536 29.700 0.040 0.000 0.750 313 E HN 0.274 nan 8.360 nan 0.000 0.452 314 E N 0.098 120.352 120.200 0.089 0.000 2.072 314 E HA -0.155 4.195 4.350 0.000 0.000 0.191 314 E C 2.139 178.736 176.600 -0.005 0.000 0.985 314 E CA 1.056 57.527 56.400 0.118 0.000 0.801 314 E CB -0.116 29.756 29.700 0.287 0.000 0.750 314 E HN 0.100 nan 8.360 nan 0.000 0.452 315 S N 0.990 116.675 115.700 -0.024 0.000 2.368 315 S HA -0.233 4.237 4.470 0.000 0.000 0.225 315 S C 1.877 176.379 174.600 -0.165 0.000 1.030 315 S CA 1.814 59.892 58.200 -0.204 0.000 0.999 315 S CB -0.259 62.894 63.200 -0.079 0.000 0.844 315 S HN 0.220 nan 8.310 nan 0.000 0.459 316 N N 0.369 119.023 118.700 -0.077 0.000 2.188 316 N HA -0.049 4.691 4.740 0.000 0.000 0.184 316 N C 1.681 177.152 175.510 -0.065 0.000 1.018 316 N CA 1.228 54.239 53.050 -0.064 0.000 0.858 316 N CB -0.434 38.032 38.487 -0.035 0.000 0.989 316 N HN 0.385 nan 8.380 nan 0.000 0.426 317 L N -0.178 121.014 121.223 -0.053 0.000 2.056 317 L HA 0.002 4.342 4.340 0.000 0.000 0.207 317 L C 1.880 178.723 176.870 -0.045 0.000 1.078 317 L CA 1.306 56.124 54.840 -0.036 0.000 0.749 317 L CB -0.453 41.603 42.059 -0.005 0.000 0.901 317 L HN 0.061 nan 8.230 nan 0.000 0.433 318 V N -0.732 119.122 119.914 -0.099 0.000 2.488 318 V HA -0.144 3.976 4.120 0.000 0.000 0.246 318 V C 1.411 177.464 176.094 -0.069 0.000 1.046 318 V CA 0.836 63.077 62.300 -0.099 0.000 1.053 318 V CB -0.728 30.904 31.823 -0.318 0.000 0.679 318 V HN 0.342 nan 8.190 nan 0.000 0.458 319 K N 0.910 121.236 120.400 -0.123 0.000 2.447 319 K HA 0.244 4.564 4.320 0.000 0.000 0.281 319 K C 1.075 177.648 176.600 -0.045 0.000 1.031 319 K CA 0.839 57.081 56.287 -0.077 0.000 1.019 319 K CB 0.107 32.544 32.500 -0.104 0.000 0.918 319 K HN 0.466 nan 8.250 nan 0.000 0.476 320 G N 2.849 111.647 108.800 -0.002 0.000 2.153 320 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 320 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 320 G C 0.139 174.936 174.900 -0.172 0.000 0.994 320 G CA 0.615 45.618 45.100 -0.162 0.000 0.698 320 G HN 0.784 nan 8.290 nan 0.000 0.521 321 S N -0.115 115.634 115.700 0.082 0.000 3.864 321 S HA 0.560 5.030 4.470 0.000 0.000 0.202 321 S C 0.026 174.818 174.600 0.321 0.000 1.402 321 S CA 0.320 58.604 58.200 0.140 0.000 1.072 321 S CB -0.805 62.494 63.200 0.165 0.000 1.383 321 S HN 1.837 nan 8.310 nan 0.000 0.458 322 Y N -2.780 117.570 120.300 0.083 0.000 2.573 322 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 322 Y C -0.648 175.297 175.900 0.075 0.000 1.170 322 Y CA -1.283 56.853 58.100 0.060 0.000 1.078 322 Y CB 0.185 38.676 38.460 0.053 0.000 1.341 322 Y HN 0.015 nan 8.280 nan 0.000 0.459 323 D N 2.013 122.527 120.400 0.189 0.000 2.338 323 D HA 0.140 4.780 4.640 0.000 0.000 0.208 323 D C -0.160 176.446 176.300 0.509 0.000 0.997 323 D CA 1.351 55.505 54.000 0.257 0.000 0.880 323 D CB 0.722 41.715 40.800 0.320 0.000 0.980 323 D HN 0.464 nan 8.370 nan 0.000 0.509 324 F N -1.034 119.183 119.950 0.444 0.000 2.779 324 F HA 0.531 5.058 4.527 0.000 0.000 0.316 324 F C -2.120 173.893 175.800 0.355 0.000 1.164 324 F CA -1.395 56.867 58.000 0.436 0.000 0.924 324 F CB 0.971 40.252 39.000 0.467 0.000 1.348 324 F HN -0.395 nan 8.300 nan 0.000 0.467 325 L N 1.744 123.180 121.223 0.355 0.000 2.362 325 L HA 0.712 5.052 4.340 0.000 0.000 0.275 325 L C 0.081 177.112 176.870 0.269 0.000 0.998 325 L CA -1.109 53.772 54.840 0.068 0.000 0.820 325 L CB 2.026 44.061 42.059 -0.041 0.000 1.270 325 L HN 1.032 nan 8.230 nan 0.000 0.415 326 G N 4.487 113.373 108.800 0.143 0.000 2.393 326 G HA2 0.547 4.507 3.960 0.000 0.000 0.311 326 G HA3 0.547 4.507 3.960 0.000 0.000 0.311 326 G C -0.503 174.408 174.900 0.019 0.000 1.067 326 G CA -0.367 44.856 45.100 0.205 0.000 1.000 326 G HN 0.390 nan 8.290 nan 0.000 0.422 327 L N 3.047 124.259 121.223 -0.019 0.000 2.265 327 L HA 0.325 4.665 4.340 0.000 0.000 0.289 327 L C -0.500 176.332 176.870 -0.063 0.000 1.033 327 L CA -1.073 53.703 54.840 -0.107 0.000 0.814 327 L CB 1.235 43.149 42.059 -0.241 0.000 1.203 327 L HN 0.339 nan 8.230 nan 0.000 0.423 328 N N 2.565 121.231 118.700 -0.058 0.000 2.479 328 N HA 0.398 5.138 4.740 0.000 0.000 0.285 328 N C -1.207 174.275 175.510 -0.045 0.000 1.075 328 N CA -0.188 52.804 53.050 -0.096 0.000 0.967 328 N CB 1.468 39.911 38.487 -0.074 0.000 1.137 328 N HN 0.391 nan 8.380 nan 0.000 0.472 329 Y N 1.585 121.699 120.300 -0.310 0.000 2.433 329 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 329 Y C -0.991 174.651 175.900 -0.430 0.000 1.026 329 Y CA -0.554 57.411 58.100 -0.225 0.000 1.037 329 Y CB 0.758 39.170 38.460 -0.080 0.000 1.245 329 Y HN 0.588 nan 8.280 nan 0.000 0.443 330 Y N 4.235 123.868 120.300 -1.111 0.000 2.784 330 Y HA 0.354 4.904 4.550 0.000 0.000 0.267 330 Y C -0.535 174.851 175.900 -0.857 0.000 1.117 330 Y CA 0.170 57.809 58.100 -0.768 0.000 1.231 330 Y CB 0.770 38.903 38.460 -0.545 0.000 1.441 330 Y HN 0.464 nan 8.280 nan 0.000 0.469 331 F N -2.600 116.913 119.950 -0.730 0.000 2.789 331 F HA 0.800 5.327 4.527 0.000 0.000 0.319 331 F C -0.958 174.798 175.800 -0.074 0.000 1.168 331 F CA -1.556 56.273 58.000 -0.284 0.000 0.934 331 F CB 1.104 39.964 39.000 -0.234 0.000 1.375 331 F HN -0.404 nan 8.300 nan 0.000 0.480 332 T N 0.530 115.378 114.554 0.490 0.000 2.893 332 T HA 0.612 4.962 4.350 0.000 0.000 0.291 332 T C -1.249 173.478 174.700 0.045 0.000 1.028 332 T CA -0.676 61.538 62.100 0.190 0.000 0.995 332 T CB 2.073 71.093 68.868 0.254 0.000 1.051 332 T HN 0.638 nan 8.240 nan 0.000 0.470 333 Q N 0.591 120.268 119.800 -0.205 0.000 2.413 333 Q HA 0.521 4.861 4.340 0.000 0.000 0.276 333 Q C -1.457 174.412 176.000 -0.219 0.000 1.099 333 Q CA -0.937 54.710 55.803 -0.261 0.000 0.814 333 Q CB 2.090 30.736 28.738 -0.154 0.000 1.379 333 Q HN 0.566 nan 8.270 nan 0.000 0.436 334 Y N 0.364 120.616 120.300 -0.081 0.000 2.299 334 Y HA 0.557 5.107 4.550 0.000 0.000 0.326 334 Y C 0.059 175.957 175.900 -0.002 0.000 1.164 334 Y CA -0.498 57.600 58.100 -0.003 0.000 1.234 334 Y CB 1.329 39.831 38.460 0.070 0.000 1.219 334 Y HN 0.606 nan 8.280 nan 0.000 0.497 335 A N 3.875 126.805 122.820 0.184 0.000 2.355 335 A HA 0.723 5.043 4.320 0.000 0.000 0.317 335 A C -0.997 176.609 177.584 0.036 0.000 1.094 335 A CA -0.753 51.302 52.037 0.031 0.000 0.764 335 A CB 1.068 20.026 19.000 -0.070 0.000 1.230 335 A HN 0.759 nan 8.150 nan 0.000 0.448 336 Q N 2.040 121.796 119.800 -0.074 0.000 2.451 336 Q HA 0.714 5.054 4.340 0.000 0.000 0.281 336 Q C -2.976 172.961 176.000 -0.105 0.000 1.099 336 Q CA -2.327 53.424 55.803 -0.087 0.000 0.806 336 Q CB 2.568 31.122 28.738 -0.308 0.000 1.419 336 Q HN 0.425 nan 8.270 nan 0.000 0.427 337 P HA 0.007 nan 4.420 nan 0.000 0.269 337 P C -0.817 176.417 177.300 -0.110 0.000 1.209 337 P CA 0.104 63.158 63.100 -0.076 0.000 0.776 337 P CB 1.324 32.998 31.700 -0.044 0.000 0.876 338 S N 2.057 117.691 115.700 -0.109 0.000 2.536 338 S HA 0.605 5.075 4.470 0.000 0.000 0.271 338 S C -2.903 171.641 174.600 -0.093 0.000 1.134 338 S CA -1.534 56.602 58.200 -0.106 0.000 0.897 338 S CB 0.799 63.931 63.200 -0.114 0.000 1.094 338 S HN 0.152 nan 8.310 nan 0.000 0.473 339 P HA 0.317 nan 4.420 nan 0.000 0.272 339 P C -1.107 176.164 177.300 -0.048 0.000 1.223 339 P CA -0.259 62.805 63.100 -0.061 0.000 0.784 339 P CB 0.285 31.954 31.700 -0.051 0.000 0.923 340 N N 1.821 120.499 118.700 -0.036 0.000 2.851 340 N HA 0.218 4.958 4.740 0.000 0.000 0.248 340 N C -2.428 173.086 175.510 0.007 0.000 1.221 340 N CA -2.180 50.873 53.050 0.006 0.000 0.847 340 N CB 0.206 38.681 38.487 -0.020 0.000 1.150 340 N HN 0.159 nan 8.380 nan 0.000 0.507 341 P HA 0.076 nan 4.420 nan 0.000 0.244 341 P C 0.715 177.964 177.300 -0.084 0.000 1.769 341 P CA -0.224 62.875 63.100 -0.001 0.000 1.102 341 P CB 0.462 32.177 31.700 0.026 0.000 1.937 342 V N 1.713 121.435 119.914 -0.319 0.000 2.568 342 V HA -0.213 3.907 4.120 0.000 0.000 0.253 342 V C 2.033 177.912 176.094 -0.359 0.000 1.072 342 V CA 1.615 63.493 62.300 -0.703 0.000 1.084 342 V CB -0.955 30.569 31.823 -0.499 0.000 0.676 342 V HN 0.406 nan 8.190 nan 0.000 0.469 343 N N -0.386 118.208 118.700 -0.177 0.000 2.446 343 N HA 0.020 4.760 4.740 0.000 0.000 0.179 343 N C 0.893 176.374 175.510 -0.048 0.000 1.054 343 N CA 0.239 53.230 53.050 -0.098 0.000 0.905 343 N CB 0.005 38.448 38.487 -0.073 0.000 0.973 343 N HN 0.366 nan 8.380 nan 0.000 0.448 344 S N 0.318 116.005 115.700 -0.023 0.000 2.562 344 S HA 0.025 4.495 4.470 0.000 0.000 0.281 344 S C 1.660 176.283 174.600 0.037 0.000 1.333 344 S CA -0.176 58.033 58.200 0.015 0.000 1.052 344 S CB 1.189 64.410 63.200 0.035 0.000 0.884 344 S HN 0.447 nan 8.310 nan 0.000 0.506 345 T N -0.094 114.472 114.554 0.021 0.000 2.962 345 T HA -0.144 4.206 4.350 0.000 0.000 0.270 345 T C 0.942 175.660 174.700 0.030 0.000 1.088 345 T CA 1.237 63.349 62.100 0.021 0.000 1.127 345 T CB -0.516 68.357 68.868 0.007 0.000 0.883 345 T HN 0.691 nan 8.240 nan 0.000 0.493 346 N N 0.119 118.839 118.700 0.033 0.000 2.268 346 N HA -0.006 4.734 4.740 0.000 0.000 0.204 346 N C 0.273 175.799 175.510 0.028 0.000 1.124 346 N CA -0.517 52.544 53.050 0.018 0.000 0.838 346 N CB -0.832 37.657 38.487 0.003 0.000 0.994 346 N HN 0.601 nan 8.380 nan 0.000 0.489 347 H N 0.968 120.024 119.070 -0.025 0.000 2.928 347 H HA 0.111 4.667 4.556 0.000 0.000 0.338 347 H C -0.447 174.867 175.328 -0.023 0.000 1.047 347 H CA 0.777 56.810 56.048 -0.026 0.000 1.435 347 H CB 0.756 30.503 29.762 -0.024 0.000 1.428 347 H HN 0.366 nan 8.280 nan 0.000 0.590 348 T N 0.830 114.966 114.554 -0.696 0.000 2.916 348 T HA 0.546 4.896 4.350 0.000 0.000 0.292 348 T C 1.138 175.472 174.700 -0.610 0.000 1.055 348 T CA -0.426 61.396 62.100 -0.464 0.000 1.009 348 T CB 1.640 70.358 68.868 -0.251 0.000 1.118 348 T HN 0.581 nan 8.240 nan 0.000 0.497 349 A N 1.329 123.971 122.820 -0.296 0.000 1.978 349 A HA -0.019 4.301 4.320 0.000 0.000 0.220 349 A C 2.097 179.569 177.584 -0.187 0.000 1.170 349 A CA 1.665 53.586 52.037 -0.194 0.000 0.636 349 A CB -1.055 17.649 19.000 -0.493 0.000 0.810 349 A HN 0.806 nan 8.150 nan 0.000 0.448 350 M N -0.875 118.617 119.600 -0.181 0.000 2.358 350 M HA -0.005 4.475 4.480 0.000 0.000 0.264 350 M C 1.982 178.198 176.300 -0.140 0.000 1.064 350 M CA 1.248 56.498 55.300 -0.084 0.000 1.093 350 M CB -0.660 31.936 32.600 -0.008 0.000 1.401 350 M HN 0.377 nan 8.290 nan 0.000 0.440 351 M N -0.671 118.799 119.600 -0.215 0.000 2.419 351 M HA -0.114 4.366 4.480 0.000 0.000 0.264 351 M C 1.069 177.272 176.300 -0.162 0.000 1.082 351 M CA 0.727 55.919 55.300 -0.180 0.000 1.119 351 M CB -0.373 32.117 32.600 -0.184 0.000 1.398 351 M HN 0.142 nan 8.290 nan 0.000 0.453 352 D N 1.167 121.473 120.400 -0.156 0.000 2.221 352 D HA -0.119 4.521 4.640 0.000 0.000 0.204 352 D C 1.920 177.750 176.300 -0.784 0.000 0.982 352 D CA 1.373 55.245 54.000 -0.214 0.000 0.857 352 D CB -0.010 40.817 40.800 0.045 0.000 0.934 352 D HN 0.366 nan 8.370 nan 0.000 0.475 353 A N 0.313 122.486 122.820 -1.078 0.000 2.067 353 A HA 0.166 4.486 4.320 0.000 0.000 0.219 353 A C 1.819 179.035 177.584 -0.612 0.000 1.158 353 A CA 1.405 52.628 52.037 -1.357 0.000 0.661 353 A CB -0.514 18.019 19.000 -0.778 0.000 0.801 353 A HN 0.281 nan 8.150 nan 0.000 0.452 354 G N -1.954 106.615 108.800 -0.385 0.000 2.295 354 G HA2 0.180 4.140 3.960 0.000 0.000 0.287 354 G HA3 0.180 4.140 3.960 0.000 0.000 0.287 354 G C 0.106 174.893 174.900 -0.188 0.000 1.055 354 G CA 0.575 45.542 45.100 -0.222 0.000 0.922 354 G HN 1.789 nan 8.290 nan 0.000 0.503 355 A N -0.649 122.051 122.820 -0.200 0.000 2.486 355 A HA 0.848 5.168 4.320 0.000 0.000 0.300 355 A C -0.270 177.224 177.584 -0.149 0.000 1.048 355 A CA -0.153 51.780 52.037 -0.173 0.000 0.696 355 A CB 1.547 20.423 19.000 -0.207 0.000 1.278 355 A HN 0.750 nan 8.150 nan 0.000 0.405 356 K N 2.406 122.717 120.400 -0.148 0.000 2.206 356 K HA 0.713 5.033 4.320 0.000 0.000 0.264 356 K C -1.486 175.026 176.600 -0.147 0.000 0.967 356 K CA -0.479 55.721 56.287 -0.144 0.000 0.844 356 K CB 0.813 33.208 32.500 -0.174 0.000 1.099 356 K HN 0.671 nan 8.250 nan 0.000 0.441 357 L N 3.723 124.877 121.223 -0.115 0.000 2.317 357 L HA 0.509 4.849 4.340 0.000 0.000 0.281 357 L C 0.119 176.877 176.870 -0.187 0.000 1.024 357 L CA -0.677 54.091 54.840 -0.120 0.000 0.810 357 L CB 1.764 43.781 42.059 -0.069 0.000 1.240 357 L HN 0.871 nan 8.230 nan 0.000 0.427 358 T N -2.334 112.091 114.554 -0.216 0.000 2.812 358 T HA 0.461 4.811 4.350 0.000 0.000 0.294 358 T C -0.191 174.289 174.700 -0.367 0.000 1.159 358 T CA -0.486 61.478 62.100 -0.227 0.000 1.008 358 T CB 1.290 70.140 68.868 -0.030 0.000 1.289 358 T HN 0.338 nan 8.240 nan 0.000 0.514 359 Y N -0.554 119.822 120.300 0.126 0.000 2.481 359 Y HA 0.558 5.108 4.550 0.000 0.000 0.247 359 Y C 0.299 176.248 175.900 0.083 0.000 1.151 359 Y CA -0.667 57.502 58.100 0.116 0.000 1.238 359 Y CB 0.393 38.967 38.460 0.189 0.000 1.179 359 Y HN 0.415 nan 8.280 nan 0.000 0.524 360 I N 1.328 121.962 120.570 0.107 0.000 2.465 360 I HA 0.253 4.423 4.170 0.000 0.000 0.291 360 I C -0.483 175.548 176.117 -0.144 0.000 1.014 360 I CA -1.182 60.008 61.300 -0.184 0.000 1.093 360 I CB 1.570 39.273 38.000 -0.496 0.000 1.267 360 I HN 0.042 nan 8.210 nan 0.000 0.431 361 N N 4.805 123.171 118.700 -0.556 0.000 2.476 361 N HA 0.332 5.072 4.740 0.000 0.000 0.287 361 N C 0.908 175.883 175.510 -0.891 0.000 1.262 361 N CA -0.257 52.213 53.050 -0.966 0.000 0.980 361 N CB 0.620 38.273 38.487 -1.390 0.000 1.163 361 N HN 0.629 nan 8.380 nan 0.000 0.592 362 A N -0.249 121.732 122.820 -1.398 0.000 1.978 362 A HA -0.156 4.164 4.320 0.000 0.000 0.220 362 A C 1.809 179.144 177.584 -0.415 0.000 1.170 362 A CA 2.213 53.658 52.037 -0.987 0.000 0.636 362 A CB -1.250 17.259 19.000 -0.818 0.000 0.810 362 A HN 0.844 nan 8.150 nan 0.000 0.448 363 S N -2.138 113.357 115.700 -0.342 0.000 2.631 363 S HA 0.408 4.878 4.470 0.000 0.000 0.217 363 S C 1.268 175.806 174.600 -0.104 0.000 0.958 363 S CA 0.893 58.988 58.200 -0.176 0.000 0.920 363 S CB -0.260 62.855 63.200 -0.143 0.000 0.776 363 S HN 1.910 nan 8.310 nan 0.000 0.517 364 G N 1.305 110.024 108.800 -0.135 0.000 2.143 364 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 364 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 364 G C -0.080 174.824 174.900 0.006 0.000 0.981 364 G CA 0.203 45.266 45.100 -0.062 0.000 0.665 364 G HN 0.785 nan 8.290 nan 0.000 0.528 365 H N -0.042 118.958 119.070 -0.116 0.000 2.742 365 H HA 0.415 4.971 4.556 0.000 0.000 0.302 365 H C -0.351 174.995 175.328 0.029 0.000 1.069 365 H CA -0.380 55.663 56.048 -0.008 0.000 1.446 365 H CB 0.264 30.010 29.762 -0.026 0.000 1.462 365 H HN 0.168 nan 8.280 nan 0.000 0.499 366 Y N 5.203 125.198 120.300 -0.508 0.000 2.377 366 Y HA -0.036 4.514 4.550 0.000 0.000 0.330 366 Y C 1.731 177.319 175.900 -0.520 0.000 1.108 366 Y CA 0.021 57.854 58.100 -0.444 0.000 1.308 366 Y CB 0.618 38.738 38.460 -0.566 0.000 1.216 366 Y HN 0.667 nan 8.280 nan 0.000 0.518 367 I N 1.533 122.128 120.570 0.040 0.000 2.423 367 I HA -0.140 4.030 4.170 0.000 0.000 0.254 367 I C 1.077 177.325 176.117 0.217 0.000 1.151 367 I CA 1.728 63.108 61.300 0.134 0.000 1.421 367 I CB -0.161 37.806 38.000 -0.057 0.000 1.079 367 I HN 0.807 nan 8.210 nan 0.000 0.431 368 G N -1.138 107.767 108.800 0.175 0.000 2.348 368 G HA2 0.292 4.252 3.960 0.000 0.000 0.296 368 G HA3 0.292 4.252 3.960 0.000 0.000 0.296 368 G C -3.034 171.930 174.900 0.106 0.000 1.258 368 G CA -0.770 44.422 45.100 0.154 0.000 0.868 368 G HN -0.172 nan 8.290 nan 0.000 0.488 369 P HA 0.378 nan 4.420 nan 0.000 0.272 369 P C -0.049 177.309 177.300 0.097 0.000 1.230 369 P CA -0.555 62.500 63.100 -0.075 0.000 0.788 369 P CB 0.589 32.153 31.700 -0.226 0.000 0.949 370 L N 2.424 123.761 121.223 0.190 0.000 2.540 370 L HA 0.059 4.399 4.340 0.000 0.000 0.276 370 L C 0.597 177.587 176.870 0.200 0.000 1.212 370 L CA 0.710 55.528 54.840 -0.038 0.000 0.893 370 L CB -0.584 41.438 42.059 -0.061 0.000 1.138 370 L HN 0.331 nan 8.230 nan 0.000 0.491 371 F N 3.081 122.980 119.950 -0.086 0.000 2.490 371 F HA 0.333 4.860 4.527 0.000 0.000 0.280 371 F C 0.576 176.300 175.800 -0.127 0.000 1.030 371 F CA 0.373 58.420 58.000 0.078 0.000 1.367 371 F CB 0.395 39.463 39.000 0.113 0.000 1.131 371 F HN 0.627 nan 8.300 nan 0.000 0.632 372 E N 1.139 121.204 120.200 -0.225 0.000 2.307 372 E HA 0.228 4.578 4.350 0.000 0.000 0.280 372 E C -1.619 174.850 176.600 -0.219 0.000 0.900 372 E CA -0.826 55.407 56.400 -0.277 0.000 0.790 372 E CB 1.325 30.902 29.700 -0.205 0.000 1.261 372 E HN -0.099 nan 8.360 nan 0.000 0.405 373 K N 3.138 123.434 120.400 -0.173 0.000 2.258 373 K HA 0.185 4.505 4.320 0.000 0.000 0.284 373 K C -1.055 175.508 176.600 -0.062 0.000 1.051 373 K CA -0.336 55.885 56.287 -0.111 0.000 0.923 373 K CB 1.087 33.539 32.500 -0.079 0.000 1.046 373 K HN 0.367 nan 8.250 nan 0.000 0.474 374 D N 4.304 124.687 120.400 -0.027 0.000 2.373 374 D HA 0.155 4.795 4.640 0.000 0.000 0.227 374 D C 0.118 176.430 176.300 0.020 0.000 1.091 374 D CA -0.246 53.757 54.000 0.006 0.000 0.840 374 D CB 0.977 41.794 40.800 0.028 0.000 1.060 374 D HN 0.423 nan 8.370 nan 0.000 0.502 375 K N 2.542 122.953 120.400 0.018 0.000 2.148 375 K HA -0.044 4.276 4.320 0.000 0.000 0.204 375 K C 1.576 178.195 176.600 0.032 0.000 1.050 375 K CA 0.680 56.981 56.287 0.023 0.000 0.942 375 K CB -0.186 32.326 32.500 0.020 0.000 0.724 375 K HN 0.488 nan 8.250 nan 0.000 0.446 376 A N 0.872 123.715 122.820 0.037 0.000 1.969 376 A HA -0.119 4.201 4.320 0.000 0.000 0.218 376 A C 0.396 178.007 177.584 0.045 0.000 1.169 376 A CA 1.265 53.327 52.037 0.041 0.000 0.635 376 A CB 0.021 19.049 19.000 0.046 0.000 0.810 376 A HN 0.269 nan 8.150 nan 0.000 0.445 377 D N -2.960 117.470 120.400 0.050 0.000 2.861 377 D HA 0.375 5.015 4.640 0.000 0.000 0.216 377 D C 0.438 176.781 176.300 0.072 0.000 1.323 377 D CA -0.055 53.980 54.000 0.059 0.000 0.917 377 D CB 1.195 42.032 40.800 0.062 0.000 1.582 377 D HN -0.106 nan 8.370 nan 0.000 0.576 378 S N 0.980 116.727 115.700 0.078 0.000 2.382 378 S HA -0.132 4.338 4.470 0.000 0.000 0.228 378 S C 1.861 176.552 174.600 0.151 0.000 1.027 378 S CA 1.731 59.993 58.200 0.103 0.000 0.991 378 S CB -0.201 63.058 63.200 0.099 0.000 0.823 378 S HN 0.762 nan 8.310 nan 0.000 0.469 379 T N -0.442 114.194 114.554 0.137 0.000 3.163 379 T HA 0.014 4.364 4.350 0.000 0.000 0.260 379 T C 0.424 175.227 174.700 0.171 0.000 1.156 379 T CA 0.753 62.947 62.100 0.157 0.000 1.072 379 T CB -0.193 68.741 68.868 0.110 0.000 0.937 379 T HN 0.108 nan 8.240 nan 0.000 0.528 380 D N 1.214 121.702 120.400 0.146 0.000 2.368 380 D HA 0.197 4.837 4.640 0.000 0.000 0.218 380 D C -0.087 176.283 176.300 0.117 0.000 1.112 380 D CA -0.243 53.841 54.000 0.141 0.000 0.834 380 D CB -0.169 40.692 40.800 0.102 0.000 0.953 380 D HN 0.313 nan 8.370 nan 0.000 0.505 381 N N 0.687 119.466 118.700 0.132 0.000 2.479 381 N HA 0.147 4.887 4.740 0.000 0.000 0.257 381 N C 0.200 175.589 175.510 -0.203 0.000 1.232 381 N CA 0.194 53.232 53.050 -0.021 0.000 0.920 381 N CB 1.142 39.640 38.487 0.018 0.000 1.105 381 N HN 0.095 nan 8.380 nan 0.000 0.444 382 I N 1.979 122.243 120.570 -0.510 0.000 2.437 382 I HA 0.289 4.459 4.170 0.000 0.000 0.298 382 I C -0.631 174.979 176.117 -0.845 0.000 0.984 382 I CA -0.651 60.064 61.300 -0.975 0.000 1.214 382 I CB 0.713 38.316 38.000 -0.661 0.000 1.365 382 I HN 0.311 nan 8.210 nan 0.000 0.469 383 Y N 4.218 124.150 120.300 -0.615 0.000 2.499 383 Y HA 0.434 4.984 4.550 0.000 0.000 0.347 383 Y C -0.132 175.865 175.900 0.162 0.000 0.987 383 Y CA -0.837 57.255 58.100 -0.013 0.000 1.044 383 Y CB 1.564 40.089 38.460 0.108 0.000 1.245 383 Y HN 0.440 nan 8.280 nan 0.000 0.461 384 Y N -0.395 120.164 120.300 0.432 0.000 2.545 384 Y HA 0.703 5.253 4.550 0.000 0.000 0.324 384 Y C -1.407 174.828 175.900 0.559 0.000 1.220 384 Y CA -1.923 56.473 58.100 0.494 0.000 1.290 384 Y CB 1.091 39.978 38.460 0.711 0.000 1.355 384 Y HN 0.535 nan 8.280 nan 0.000 0.516 385 Y N 2.022 122.697 120.300 0.624 0.000 2.379 385 Y HA 0.396 4.946 4.550 0.000 0.000 0.342 385 Y C -2.652 173.393 175.900 0.241 0.000 1.126 385 Y CA -3.102 55.207 58.100 0.348 0.000 1.310 385 Y CB 1.619 40.241 38.460 0.271 0.000 1.115 385 Y HN 0.374 nan 8.280 nan 0.000 0.505 386 P HA -0.220 nan 4.420 nan 0.000 0.216 386 P C 1.310 178.020 177.300 -0.984 0.000 1.153 386 P CA 1.903 64.601 63.100 -0.670 0.000 0.858 386 P CB 0.346 31.906 31.700 -0.233 0.000 0.789 387 K N -0.369 119.076 120.400 -1.593 0.000 2.360 387 K HA -0.075 4.245 4.320 0.000 0.000 0.201 387 K C 2.116 178.104 176.600 -1.021 0.000 1.046 387 K CA 1.266 56.367 56.287 -1.976 0.000 0.945 387 K CB -0.898 30.605 32.500 -1.661 0.000 0.750 387 K HN 0.079 nan 8.250 nan 0.000 0.464 388 G N 1.526 109.918 108.800 -0.680 0.000 2.442 388 G HA2 -0.276 3.685 3.960 0.000 0.000 0.219 388 G HA3 -0.276 3.685 3.960 0.000 0.000 0.219 388 G C 1.408 175.949 174.900 -0.598 0.000 1.141 388 G CA 0.792 45.825 45.100 -0.111 0.000 0.763 388 G HN 0.394 nan 8.290 nan 0.000 0.554 389 I N -1.096 119.008 120.570 -0.776 0.000 2.394 389 I HA -0.093 4.077 4.170 0.000 0.000 0.251 389 I C 2.367 178.292 176.117 -0.320 0.000 1.136 389 I CA 0.971 61.844 61.300 -0.712 0.000 1.425 389 I CB -0.020 37.790 38.000 -0.316 0.000 1.079 389 I HN 0.301 nan 8.210 nan 0.000 0.425 390 Y N 1.016 121.083 120.300 -0.389 0.000 2.163 390 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 390 Y C 2.673 178.371 175.900 -0.337 0.000 1.136 390 Y CA 1.970 59.923 58.100 -0.245 0.000 1.147 390 Y CB -0.480 37.870 38.460 -0.184 0.000 0.987 390 Y HN 0.111 nan 8.280 nan 0.000 0.509 391 S N -0.560 114.987 115.700 -0.256 0.000 2.368 391 S HA -0.189 4.281 4.470 0.000 0.000 0.225 391 S C 2.145 176.247 174.600 -0.831 0.000 1.030 391 S CA 1.425 59.188 58.200 -0.728 0.000 0.999 391 S CB -0.736 61.567 63.200 -1.495 0.000 0.844 391 S HN 0.327 nan 8.310 nan 0.000 0.459 392 V N 2.230 121.840 119.914 -0.507 0.000 2.295 392 V HA -0.175 3.945 4.120 0.000 0.000 0.246 392 V C 2.403 178.592 176.094 0.158 0.000 1.049 392 V CA 1.444 63.727 62.300 -0.029 0.000 1.024 392 V CB -0.564 31.286 31.823 0.045 0.000 0.648 392 V HN 0.441 nan 8.190 nan 0.000 0.447 393 M N -0.123 119.454 119.600 -0.039 0.000 2.117 393 M HA -0.164 4.316 4.480 0.000 0.000 0.262 393 M C 2.072 178.389 176.300 0.028 0.000 1.065 393 M CA 2.011 57.313 55.300 0.003 0.000 1.114 393 M CB -1.486 31.061 32.600 -0.090 0.000 1.361 393 M HN 0.483 nan 8.290 nan 0.000 0.408 394 D N -0.523 119.808 120.400 -0.115 0.000 2.117 394 D HA -0.231 4.409 4.640 0.000 0.000 0.197 394 D C 1.999 178.327 176.300 0.047 0.000 0.987 394 D CA 1.259 55.199 54.000 -0.100 0.000 0.829 394 D CB -0.176 40.517 40.800 -0.179 0.000 0.961 394 D HN 0.334 nan 8.370 nan 0.000 0.460 395 Y N -0.360 119.915 120.300 -0.042 0.000 2.145 395 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 395 Y C 1.852 177.792 175.900 0.066 0.000 1.145 395 Y CA 1.535 59.663 58.100 0.046 0.000 1.148 395 Y CB -0.585 37.986 38.460 0.185 0.000 0.981 395 Y HN -0.016 nan 8.280 nan 0.000 0.507 396 F N 0.664 120.712 119.950 0.163 0.000 2.171 396 F HA -0.181 4.347 4.527 0.000 0.000 0.300 396 F C 2.567 178.400 175.800 0.056 0.000 1.090 396 F CA 2.094 60.204 58.000 0.185 0.000 1.293 396 F CB -0.541 38.608 39.000 0.249 0.000 1.013 396 F HN -0.007 nan 8.300 nan 0.000 0.486 397 K N 0.140 120.645 120.400 0.175 0.000 2.025 397 K HA -0.167 4.153 4.320 0.000 0.000 0.207 397 K C 1.827 178.403 176.600 -0.040 0.000 1.049 397 K CA 1.690 58.026 56.287 0.082 0.000 0.933 397 K CB -0.108 32.422 32.500 0.050 0.000 0.714 397 K HN 0.153 nan 8.250 nan 0.000 0.438 398 N N 0.654 119.284 118.700 -0.117 0.000 2.300 398 N HA -0.115 4.625 4.740 0.000 0.000 0.179 398 N C 1.615 176.894 175.510 -0.385 0.000 1.016 398 N CA 1.025 53.959 53.050 -0.194 0.000 0.876 398 N CB 0.047 38.460 38.487 -0.124 0.000 0.979 398 N HN 0.159 nan 8.380 nan 0.000 0.432 399 K N -0.053 119.969 120.400 -0.629 0.000 2.242 399 K HA 0.068 4.388 4.320 0.000 0.000 0.200 399 K C 0.009 175.990 176.600 -1.033 0.000 1.050 399 K CA 0.744 56.438 56.287 -0.989 0.000 0.981 399 K CB 0.085 31.571 32.500 -1.690 0.000 0.795 399 K HN 0.019 nan 8.250 nan 0.000 0.477 400 Y N 0.351 120.426 120.300 -0.375 0.000 2.781 400 Y HA 0.249 4.799 4.550 0.000 0.000 0.326 400 Y C -1.035 174.940 175.900 0.126 0.000 1.019 400 Y CA -1.251 56.768 58.100 -0.135 0.000 1.372 400 Y CB -0.596 37.812 38.460 -0.086 0.000 1.260 400 Y HN 0.018 nan 8.280 nan 0.000 0.546 401 Y N -0.908 119.475 120.300 0.137 0.000 3.234 401 Y HA -0.351 4.199 4.550 0.000 0.000 0.207 401 Y C 0.752 176.747 175.900 0.159 0.000 1.316 401 Y CA 0.441 58.624 58.100 0.138 0.000 1.309 401 Y CB -2.244 36.312 38.460 0.160 0.000 1.408 401 Y HN 0.533 nan 8.280 nan 0.000 0.544 402 N N -0.702 118.118 118.700 0.200 0.000 2.667 402 N HA -0.142 4.598 4.740 0.000 0.000 0.263 402 N C -2.413 173.243 175.510 0.242 0.000 1.038 402 N CA 0.754 53.914 53.050 0.184 0.000 0.749 402 N CB 0.223 38.792 38.487 0.137 0.000 0.892 402 N HN 0.498 nan 8.380 nan 0.000 0.546 403 P HA 0.204 nan 4.420 nan 0.000 0.279 403 P C -0.219 177.240 177.300 0.266 0.000 1.252 403 P CA -0.798 62.516 63.100 0.355 0.000 0.811 403 P CB 0.861 32.813 31.700 0.421 0.000 1.035 404 L N 2.437 123.838 121.223 0.296 0.000 2.367 404 L HA 0.357 4.697 4.340 0.000 0.000 0.275 404 L C -0.480 176.531 176.870 0.237 0.000 1.129 404 L CA 0.057 55.028 54.840 0.219 0.000 0.839 404 L CB -0.602 41.631 42.059 0.290 0.000 1.133 404 L HN 0.235 nan 8.230 nan 0.000 0.453 405 I N 5.210 125.797 120.570 0.029 0.000 2.608 405 I HA 0.367 4.537 4.170 0.000 0.000 0.295 405 I C -1.352 174.601 176.117 -0.274 0.000 1.049 405 I CA -0.603 60.709 61.300 0.020 0.000 1.063 405 I CB 1.957 39.953 38.000 -0.006 0.000 1.248 405 I HN 0.483 nan 8.210 nan 0.000 0.424 406 Y N 3.930 124.259 120.300 0.049 0.000 2.373 406 Y HA 0.391 4.941 4.550 0.000 0.000 0.336 406 Y C -0.249 175.596 175.900 -0.092 0.000 0.979 406 Y CA -0.886 57.144 58.100 -0.117 0.000 1.080 406 Y CB 2.079 40.414 38.460 -0.209 0.000 1.190 406 Y HN 0.107 nan 8.280 nan 0.000 0.446 407 V N 3.636 123.554 119.914 0.008 0.000 2.381 407 V HA 0.003 4.123 4.120 0.000 0.000 0.257 407 V C 0.856 176.873 176.094 -0.127 0.000 1.057 407 V CA 0.560 62.854 62.300 -0.011 0.000 1.013 407 V CB 0.204 32.096 31.823 0.115 0.000 1.069 407 V HN 1.038 nan 8.190 nan 0.000 0.484 408 T N 1.265 115.761 114.554 -0.097 0.000 3.081 408 T HA 0.227 4.577 4.350 0.000 0.000 0.255 408 T C 0.388 175.023 174.700 -0.108 0.000 1.113 408 T CA 0.175 62.202 62.100 -0.121 0.000 1.082 408 T CB 0.196 69.045 68.868 -0.032 0.000 0.939 408 T HN 0.674 nan 8.240 nan 0.000 0.506 409 E N 0.672 120.775 120.200 -0.160 0.000 2.381 409 E HA 0.412 4.762 4.350 0.000 0.000 0.286 409 E C -1.557 174.812 176.600 -0.384 0.000 0.960 409 E CA -0.725 55.578 56.400 -0.162 0.000 0.793 409 E CB 1.760 31.378 29.700 -0.136 0.000 1.225 409 E HN 0.223 nan 8.360 nan 0.000 0.420 410 N N 1.795 120.293 118.700 -0.337 0.000 2.999 410 N HA 0.430 5.170 4.740 0.000 0.000 0.244 410 N C -1.416 174.136 175.510 0.071 0.000 1.106 410 N CA -0.135 52.732 53.050 -0.305 0.000 1.018 410 N CB 1.760 40.215 38.487 -0.054 0.000 1.600 410 N HN 0.650 nan 8.380 nan 0.000 0.621 411 G N 1.946 110.893 108.800 0.245 0.000 2.488 411 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 411 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 411 G C -2.042 172.897 174.900 0.065 0.000 1.339 411 G CA -0.566 44.732 45.100 0.330 0.000 0.803 411 G HN 0.515 nan 8.290 nan 0.000 0.482 412 I N 0.118 120.620 120.570 -0.112 0.000 2.827 412 I HA 0.648 4.818 4.170 0.000 0.000 0.298 412 I C 0.069 175.707 176.117 -0.799 0.000 1.235 412 I CA -0.790 60.143 61.300 -0.612 0.000 1.021 412 I CB 2.297 39.726 38.000 -0.951 0.000 1.259 412 I HN 0.872 nan 8.210 nan 0.000 0.427 413 S N 3.361 118.257 115.700 -1.340 0.000 2.687 413 S HA 0.826 5.296 4.470 0.000 0.000 0.283 413 S C -0.397 173.812 174.600 -0.652 0.000 1.170 413 S CA -0.193 57.228 58.200 -1.298 0.000 1.008 413 S CB 1.706 63.985 63.200 -1.535 0.000 1.026 413 S HN 0.729 nan 8.310 nan 0.000 0.541 414 T N -1.541 112.756 114.554 -0.429 0.000 2.900 414 T HA 0.655 5.005 4.350 0.000 0.000 0.295 414 T C -3.341 171.262 174.700 -0.162 0.000 1.044 414 T CA -2.160 59.800 62.100 -0.234 0.000 0.995 414 T CB 1.028 69.812 68.868 -0.140 0.000 1.072 414 T HN 0.403 nan 8.240 nan 0.000 0.473 415 P HA 0.189 nan 4.420 nan 0.000 0.265 415 P C 1.115 178.422 177.300 0.013 0.000 1.187 415 P CA 0.009 63.081 63.100 -0.047 0.000 0.766 415 P CB 0.233 31.915 31.700 -0.031 0.000 0.820 416 G N 1.901 110.729 108.800 0.046 0.000 2.572 416 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 416 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 416 G C 0.917 175.883 174.900 0.111 0.000 1.133 416 G CA 0.184 45.354 45.100 0.117 0.000 0.791 416 G HN 0.392 nan 8.290 nan 0.000 0.538 417 D N 0.822 121.263 120.400 0.068 0.000 2.269 417 D HA -0.014 4.626 4.640 0.000 0.000 0.208 417 D C 1.030 177.362 176.300 0.054 0.000 0.963 417 D CA 0.361 54.396 54.000 0.058 0.000 0.864 417 D CB 0.134 40.956 40.800 0.036 0.000 0.936 417 D HN 0.437 nan 8.370 nan 0.000 0.505 418 E N 1.536 121.766 120.200 0.050 0.000 2.413 418 E HA 0.030 4.380 4.350 0.000 0.000 0.263 418 E C 0.403 177.034 176.600 0.051 0.000 1.015 418 E CA -0.231 56.191 56.400 0.037 0.000 0.916 418 E CB 0.434 30.148 29.700 0.023 0.000 0.947 418 E HN 0.275 nan 8.360 nan 0.000 0.440 419 N N 1.398 120.111 118.700 0.021 0.000 2.327 419 N HA 0.004 4.744 4.740 0.000 0.000 0.257 419 N C 0.815 176.297 175.510 -0.045 0.000 1.281 419 N CA -0.471 52.585 53.050 0.010 0.000 0.942 419 N CB 0.612 39.094 38.487 -0.009 0.000 1.199 419 N HN 0.391 nan 8.380 nan 0.000 0.532 420 R N -0.400 120.036 120.500 -0.107 0.000 2.094 420 R HA -0.187 4.153 4.340 0.000 0.000 0.239 420 R C 1.118 177.192 176.300 -0.377 0.000 1.137 420 R CA 1.798 57.674 56.100 -0.373 0.000 0.943 420 R CB -0.433 29.664 30.300 -0.338 0.000 0.850 420 R HN 0.597 nan 8.270 nan 0.000 0.433 421 N N 0.684 119.256 118.700 -0.214 0.000 2.104 421 N HA -0.198 4.542 4.740 0.000 0.000 0.190 421 N C 1.817 177.249 175.510 -0.130 0.000 1.024 421 N CA 1.596 54.549 53.050 -0.162 0.000 0.853 421 N CB -0.327 38.103 38.487 -0.095 0.000 1.008 421 N HN 0.452 nan 8.380 nan 0.000 0.424 422 Q N 0.277 120.022 119.800 -0.091 0.000 2.084 422 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 422 Q C 2.063 178.021 176.000 -0.071 0.000 0.978 422 Q CA 1.292 57.064 55.803 -0.053 0.000 0.844 422 Q CB -0.072 28.652 28.738 -0.023 0.000 0.898 422 Q HN 0.294 nan 8.270 nan 0.000 0.426 423 S N 0.364 116.009 115.700 -0.091 0.000 2.399 423 S HA -0.085 4.385 4.470 0.000 0.000 0.231 423 S C 1.863 176.395 174.600 -0.114 0.000 1.022 423 S CA 0.932 59.096 58.200 -0.060 0.000 0.983 423 S CB -0.026 63.197 63.200 0.038 0.000 0.803 423 S HN 0.303 nan 8.310 nan 0.000 0.480 424 M N 0.819 120.290 119.600 -0.216 0.000 2.254 424 M HA 0.121 4.601 4.480 0.000 0.000 0.265 424 M C 0.769 176.945 176.300 -0.205 0.000 1.066 424 M CA 0.999 56.173 55.300 -0.210 0.000 1.123 424 M CB -1.112 31.337 32.600 -0.253 0.000 1.388 424 M HN 0.232 nan 8.290 nan 0.000 0.425 425 L N 2.646 123.747 121.223 -0.203 0.000 2.583 425 L HA 0.033 4.373 4.340 0.000 0.000 0.239 425 L C 0.045 176.710 176.870 -0.342 0.000 1.347 425 L CA -0.499 54.147 54.840 -0.323 0.000 1.246 425 L CB -0.790 41.217 42.059 -0.088 0.000 1.496 425 L HN 0.195 nan 8.230 nan 0.000 0.413 426 D N -1.313 118.891 120.400 -0.327 0.000 2.845 426 D HA -0.066 4.574 4.640 0.000 0.000 0.235 426 D C 0.846 177.037 176.300 -0.181 0.000 1.158 426 D CA -0.430 53.459 54.000 -0.187 0.000 0.990 426 D CB 0.120 40.851 40.800 -0.115 0.000 1.094 426 D HN 0.256 nan 8.370 nan 0.000 0.486 427 Y N 0.726 121.024 120.300 -0.002 0.000 2.333 427 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 427 Y C 2.795 178.698 175.900 0.005 0.000 1.144 427 Y CA 1.504 59.601 58.100 -0.005 0.000 1.228 427 Y CB -0.678 37.788 38.460 0.010 0.000 0.985 427 Y HN 0.322 nan 8.280 nan 0.000 0.542 428 T N -1.625 113.024 114.554 0.158 0.000 2.833 428 T HA -0.222 4.128 4.350 0.000 0.000 0.269 428 T C 1.927 176.683 174.700 0.094 0.000 1.054 428 T CA 1.367 63.557 62.100 0.150 0.000 1.135 428 T CB -0.272 68.663 68.868 0.112 0.000 0.869 428 T HN 0.337 nan 8.240 nan 0.000 0.466 429 R N 0.639 121.146 120.500 0.010 0.000 2.093 429 R HA 0.184 4.524 4.340 0.000 0.000 0.224 429 R C 2.437 178.703 176.300 -0.056 0.000 1.101 429 R CA 0.851 56.940 56.100 -0.018 0.000 0.979 429 R CB -0.375 29.898 30.300 -0.045 0.000 0.877 429 R HN 0.448 nan 8.270 nan 0.000 0.441 430 I N 1.101 121.587 120.570 -0.140 0.000 2.179 430 I HA -0.282 3.888 4.170 0.000 0.000 0.242 430 I C 1.535 177.374 176.117 -0.463 0.000 1.088 430 I CA 1.344 62.368 61.300 -0.460 0.000 1.357 430 I CB -0.336 37.407 38.000 -0.427 0.000 1.051 430 I HN 0.197 nan 8.210 nan 0.000 0.409 431 D N 0.084 120.386 120.400 -0.163 0.000 2.123 431 D HA -0.242 4.398 4.640 0.000 0.000 0.196 431 D C 1.916 178.070 176.300 -0.243 0.000 0.992 431 D CA 1.420 55.349 54.000 -0.117 0.000 0.833 431 D CB -0.413 40.531 40.800 0.240 0.000 0.954 431 D HN 0.361 nan 8.370 nan 0.000 0.455 432 Y N 1.240 121.429 120.300 -0.184 0.000 2.114 432 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 432 Y C 2.218 178.075 175.900 -0.071 0.000 1.143 432 Y CA 1.400 59.362 58.100 -0.230 0.000 1.135 432 Y CB -0.365 37.903 38.460 -0.320 0.000 0.980 432 Y HN -0.091 nan 8.280 nan 0.000 0.499 433 L N -0.239 121.009 121.223 0.043 0.000 2.017 433 L HA -0.261 4.079 4.340 0.000 0.000 0.208 433 L C 2.907 179.723 176.870 -0.091 0.000 1.073 433 L CA 1.507 56.370 54.840 0.038 0.000 0.745 433 L CB -1.177 40.931 42.059 0.081 0.000 0.894 433 L HN 0.574 nan 8.230 nan 0.000 0.432 434 c N -1.259 117.149 118.600 -0.319 0.000 2.440 434 c HA -0.074 4.496 4.570 0.000 0.000 0.278 434 c C 3.203 177.209 174.090 -0.140 0.000 1.295 434 c CA 0.331 56.548 56.329 -0.186 0.000 1.738 434 c CB -1.205 41.128 42.510 -0.295 0.000 1.987 434 c HN 0.618 nan 8.230 nan 0.000 0.492 435 S N 0.654 116.173 115.700 -0.302 0.000 2.383 435 S HA -0.214 4.256 4.470 0.000 0.000 0.227 435 S C 1.560 176.059 174.600 -0.167 0.000 1.026 435 S CA 1.771 59.770 58.200 -0.334 0.000 0.981 435 S CB -1.056 61.660 63.200 -0.806 0.000 0.818 435 S HN 0.795 nan 8.310 nan 0.000 0.472 436 H N 1.177 120.156 119.070 -0.152 0.000 2.403 436 H HA 0.312 4.868 4.556 0.000 0.000 0.298 436 H C 1.974 177.330 175.328 0.045 0.000 1.059 436 H CA 1.333 57.363 56.048 -0.030 0.000 1.363 436 H CB -0.275 29.417 29.762 -0.117 0.000 1.410 436 H HN 0.253 nan 8.280 nan 0.000 0.528 437 L N -0.725 120.540 121.223 0.071 0.000 2.141 437 L HA -0.203 4.137 4.340 0.000 0.000 0.209 437 L C 2.564 179.557 176.870 0.206 0.000 1.094 437 L CA 0.727 55.617 54.840 0.084 0.000 0.763 437 L CB -0.294 41.724 42.059 -0.068 0.000 0.908 437 L HN 0.460 nan 8.230 nan 0.000 0.437 438 c N -0.174 118.477 118.600 0.085 0.000 2.436 438 c HA -0.215 4.355 4.570 0.000 0.000 0.277 438 c C 2.708 176.747 174.090 -0.084 0.000 1.241 438 c CA 0.641 56.950 56.329 -0.033 0.000 1.721 438 c CB -0.820 41.593 42.510 -0.163 0.000 2.043 438 c HN 0.466 nan 8.230 nan 0.000 0.472 439 F N 0.438 120.383 119.950 -0.009 0.000 2.216 439 F HA -0.015 4.512 4.527 0.000 0.000 0.300 439 F C 2.021 177.868 175.800 0.079 0.000 1.085 439 F CA 1.359 59.374 58.000 0.025 0.000 1.326 439 F CB -0.709 38.255 39.000 -0.060 0.000 1.027 439 F HN 0.193 nan 8.300 nan 0.000 0.497 440 L N 0.437 121.807 121.223 0.245 0.000 2.056 440 L HA -0.198 4.142 4.340 0.000 0.000 0.207 440 L C 2.133 179.061 176.870 0.098 0.000 1.078 440 L CA 1.764 56.730 54.840 0.209 0.000 0.749 440 L CB -1.091 41.150 42.059 0.303 0.000 0.901 440 L HN 0.090 nan 8.230 nan 0.000 0.433 441 N N -0.151 118.516 118.700 -0.055 0.000 2.120 441 N HA -0.268 4.472 4.740 0.000 0.000 0.188 441 N C 1.966 177.338 175.510 -0.229 0.000 1.024 441 N CA 1.799 54.554 53.050 -0.492 0.000 0.852 441 N CB -0.210 37.800 38.487 -0.796 0.000 1.003 441 N HN 0.381 nan 8.380 nan 0.000 0.424 442 K N -0.235 120.122 120.400 -0.073 0.000 2.057 442 K HA -0.080 4.240 4.320 0.000 0.000 0.207 442 K C 1.812 178.486 176.600 0.125 0.000 1.049 442 K CA 1.125 57.440 56.287 0.047 0.000 0.931 442 K CB -0.366 32.197 32.500 0.105 0.000 0.714 442 K HN 0.117 nan 8.250 nan 0.000 0.440 443 V N 1.227 121.173 119.914 0.054 0.000 2.548 443 V HA -0.165 3.955 4.120 0.000 0.000 0.249 443 V C 2.002 177.982 176.094 -0.191 0.000 1.055 443 V CA 1.328 63.421 62.300 -0.345 0.000 1.065 443 V CB -0.166 31.279 31.823 -0.630 0.000 0.681 443 V HN 0.318 nan 8.190 nan 0.000 0.462 444 I N -0.435 120.079 120.570 -0.094 0.000 2.252 444 I HA -0.234 3.936 4.170 0.000 0.000 0.245 444 I C 2.543 178.625 176.117 -0.058 0.000 1.102 444 I CA 1.723 62.991 61.300 -0.053 0.000 1.385 444 I CB -0.365 37.621 38.000 -0.023 0.000 1.064 444 I HN 0.239 nan 8.210 nan 0.000 0.414 445 K N 0.457 120.811 120.400 -0.076 0.000 2.062 445 K HA -0.122 4.198 4.320 0.000 0.000 0.205 445 K C 1.968 178.555 176.600 -0.022 0.000 1.051 445 K CA 1.231 57.485 56.287 -0.055 0.000 0.941 445 K CB -0.018 32.435 32.500 -0.078 0.000 0.719 445 K HN 0.368 nan 8.250 nan 0.000 0.440 446 E N 0.190 120.389 120.200 -0.001 0.000 2.122 446 E HA -0.043 4.307 4.350 0.000 0.000 0.190 446 E C 1.414 178.018 176.600 0.006 0.000 0.977 446 E CA 0.651 57.072 56.400 0.035 0.000 0.820 446 E CB 0.356 30.139 29.700 0.138 0.000 0.770 446 E HN 0.032 nan 8.360 nan 0.000 0.462 447 K N 0.460 120.825 120.400 -0.058 0.000 2.355 447 K HA 0.028 4.348 4.320 0.000 0.000 0.198 447 K C -0.171 176.401 176.600 -0.046 0.000 1.039 447 K CA 0.166 56.410 56.287 -0.071 0.000 1.075 447 K CB 0.641 33.039 32.500 -0.171 0.000 0.870 447 K HN -0.037 nan 8.250 nan 0.000 0.540 448 D N 0.913 121.292 120.400 -0.035 0.000 2.772 448 D HA -0.140 4.500 4.640 0.000 0.000 0.233 448 D C -0.819 175.481 176.300 0.001 0.000 1.143 448 D CA 0.263 54.258 54.000 -0.009 0.000 0.700 448 D CB -1.343 39.460 40.800 0.006 0.000 1.076 448 D HN -0.127 nan 8.370 nan 0.000 0.430 449 V N 1.059 120.962 119.914 -0.017 0.000 2.637 449 V HA 0.067 4.187 4.120 0.000 0.000 0.296 449 V C 1.355 177.470 176.094 0.034 0.000 1.046 449 V CA -0.164 62.140 62.300 0.006 0.000 1.066 449 V CB 1.259 33.069 31.823 -0.021 0.000 0.968 449 V HN 0.313 nan 8.190 nan 0.000 0.483 450 N N 4.293 123.022 118.700 0.049 0.000 3.178 450 N HA 0.093 4.833 4.740 0.000 0.000 0.300 450 N C -0.645 174.860 175.510 -0.009 0.000 1.242 450 N CA 0.057 53.130 53.050 0.040 0.000 1.192 450 N CB -0.134 38.389 38.487 0.060 0.000 1.463 450 N HN 0.464 nan 8.380 nan 0.000 0.539 451 V N 2.615 122.541 119.914 0.020 0.000 2.407 451 V HA 0.238 4.358 4.120 0.000 0.000 0.278 451 V C 1.030 177.070 176.094 -0.091 0.000 1.037 451 V CA -0.317 61.965 62.300 -0.030 0.000 0.900 451 V CB 1.573 33.490 31.823 0.156 0.000 0.983 451 V HN 0.377 nan 8.190 nan 0.000 0.459 452 K N 2.923 122.955 120.400 -0.614 0.000 2.402 452 K HA 0.443 4.763 4.320 0.000 0.000 0.204 452 K C 0.505 176.299 176.600 -1.342 0.000 1.056 452 K CA 0.125 55.932 56.287 -0.800 0.000 1.069 452 K CB 1.471 33.610 32.500 -0.602 0.000 0.888 452 K HN 0.844 nan 8.250 nan 0.000 0.546 453 G N 0.570 108.519 108.800 -1.418 0.000 2.601 453 G HA2 0.362 4.323 3.960 0.000 0.000 0.291 453 G HA3 0.362 4.323 3.960 0.000 0.000 0.291 453 G C -2.451 172.141 174.900 -0.513 0.000 1.456 453 G CA -0.549 43.878 45.100 -1.121 0.000 0.804 453 G HN 0.065 nan 8.290 nan 0.000 0.499 454 Y N 0.643 120.693 120.300 -0.415 0.000 2.361 454 Y HA 0.691 5.241 4.550 0.000 0.000 0.328 454 Y C -1.495 174.418 175.900 0.022 0.000 1.044 454 Y CA -1.045 57.034 58.100 -0.034 0.000 1.085 454 Y CB 1.632 40.250 38.460 0.263 0.000 1.194 454 Y HN 0.483 nan 8.280 nan 0.000 0.438 455 L N 6.691 127.634 121.223 -0.467 0.000 2.345 455 L HA 0.758 5.098 4.340 0.000 0.000 0.274 455 L C -0.045 176.561 176.870 -0.441 0.000 0.999 455 L CA -1.087 53.567 54.840 -0.310 0.000 0.849 455 L CB 1.627 43.530 42.059 -0.261 0.000 1.220 455 L HN 0.825 nan 8.230 nan 0.000 0.422 456 A N 3.633 126.258 122.820 -0.326 0.000 2.425 456 A HA 0.095 4.415 4.320 0.000 0.000 0.249 456 A C -0.438 177.149 177.584 0.005 0.000 1.084 456 A CA -0.320 51.587 52.037 -0.217 0.000 0.781 456 A CB 0.433 19.345 19.000 -0.147 0.000 1.019 456 A HN 0.856 nan 8.150 nan 0.000 0.490 457 W N 2.060 123.313 121.300 -0.079 0.000 2.253 457 W HA 0.385 5.045 4.660 0.000 0.000 0.322 457 W C 0.288 176.839 176.519 0.054 0.000 1.342 457 W CA 0.411 57.752 57.345 -0.007 0.000 1.218 457 W CB 0.306 29.791 29.460 0.041 0.000 1.205 457 W HN 1.642 nan 8.180 nan 0.000 0.551 458 A N 5.522 127.567 122.820 -1.292 0.000 1.740 458 A HA -0.286 4.034 4.320 0.000 0.000 0.325 458 A C 0.434 177.789 177.584 -0.382 0.000 1.042 458 A CA 0.508 51.914 52.037 -1.051 0.000 0.567 458 A CB -1.568 16.889 19.000 -0.905 0.000 1.864 458 A HN 1.159 nan 8.150 nan 0.000 0.275 459 L N 1.898 122.969 121.223 -0.253 0.000 2.131 459 L HA 0.293 4.633 4.340 0.000 0.000 0.210 459 L C 1.218 178.027 176.870 -0.100 0.000 1.092 459 L CA 2.231 57.013 54.840 -0.096 0.000 0.759 459 L CB 0.055 42.086 42.059 -0.047 0.000 0.903 459 L HN 1.529 nan 8.230 nan 0.000 0.435 460 G N -1.747 106.976 108.800 -0.129 0.000 2.687 460 G HA2 0.267 4.227 3.960 0.000 0.000 0.291 460 G HA3 0.267 4.227 3.960 0.000 0.000 0.291 460 G C -1.848 173.011 174.900 -0.067 0.000 1.420 460 G CA -0.693 44.351 45.100 -0.094 0.000 0.796 460 G HN -0.065 nan 8.290 nan 0.000 0.485 461 D N 0.422 120.795 120.400 -0.045 0.000 2.414 461 D HA 0.375 5.015 4.640 0.000 0.000 0.242 461 D C 0.298 176.801 176.300 0.338 0.000 1.129 461 D CA 0.537 54.604 54.000 0.112 0.000 0.885 461 D CB 1.344 42.156 40.800 0.020 0.000 1.198 461 D HN 0.577 nan 8.370 nan 0.000 0.437 462 N N -0.531 118.425 118.700 0.427 0.000 3.344 462 N HA 0.174 4.914 4.740 0.000 0.000 0.296 462 N C -1.472 174.103 175.510 0.109 0.000 1.571 462 N CA -0.948 52.352 53.050 0.417 0.000 0.844 462 N CB 0.372 38.948 38.487 0.148 0.000 1.718 462 N HN 0.301 nan 8.380 nan 0.000 0.589 463 Y N 0.556 120.698 120.300 -0.262 0.000 2.465 463 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 463 Y C -0.162 175.442 175.900 -0.493 0.000 1.102 463 Y CA -0.199 57.429 58.100 -0.787 0.000 1.358 463 Y CB 0.614 38.640 38.460 -0.722 0.000 1.213 463 Y HN 0.696 nan 8.280 nan 0.000 0.525 464 E N 5.866 125.366 120.200 -1.167 0.000 2.156 464 E HA 0.273 4.623 4.350 0.000 0.000 0.279 464 E C -1.428 174.509 176.600 -1.105 0.000 0.965 464 E CA -0.604 55.328 56.400 -0.779 0.000 0.789 464 E CB 0.173 29.745 29.700 -0.214 0.000 1.098 464 E HN 0.484 nan 8.360 nan 0.000 0.397 465 F N 4.697 124.299 119.950 -0.579 0.000 2.604 465 F HA -0.033 4.494 4.527 0.000 0.000 0.393 465 F C 1.371 177.149 175.800 -0.037 0.000 1.043 465 F CA 1.582 59.400 58.000 -0.303 0.000 1.227 465 F CB -0.270 38.622 39.000 -0.180 0.000 1.016 465 F HN 0.825 nan 8.300 nan 0.000 0.556 466 N N -0.582 118.373 118.700 0.425 0.000 2.951 466 N HA -0.246 4.494 4.740 0.000 0.000 0.213 466 N C 0.624 176.245 175.510 0.185 0.000 0.877 466 N CA 1.305 54.582 53.050 0.379 0.000 1.042 466 N CB -0.583 38.102 38.487 0.330 0.000 1.005 466 N HN 0.434 nan 8.380 nan 0.000 0.604 467 K N 0.820 121.220 120.400 0.000 0.000 2.374 467 K HA 0.317 4.637 4.320 0.000 0.000 0.202 467 K C 1.512 178.041 176.600 -0.118 0.000 1.040 467 K CA 0.824 57.092 56.287 -0.033 0.000 1.085 467 K CB 0.538 33.022 32.500 -0.027 0.000 0.873 467 K HN 0.396 nan 8.250 nan 0.000 0.539 468 G N 2.004 110.652 108.800 -0.253 0.000 2.622 468 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 468 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 468 G C 0.266 174.768 174.900 -0.662 0.000 1.226 468 G CA 0.431 45.384 45.100 -0.244 0.000 0.997 468 G HN 0.252 nan 8.290 nan 0.000 0.551 469 F N 1.973 121.875 119.950 -0.081 0.000 2.735 469 F HA 0.338 4.865 4.527 0.000 0.000 0.304 469 F C 2.357 178.141 175.800 -0.027 0.000 1.119 469 F CA 0.818 58.727 58.000 -0.153 0.000 1.280 469 F CB 0.661 39.385 39.000 -0.461 0.000 0.994 469 F HN 0.539 nan 8.300 nan 0.000 0.520 470 T N -2.064 112.536 114.554 0.078 0.000 3.085 470 T HA 0.144 4.494 4.350 0.000 0.000 0.263 470 T C 0.523 175.251 174.700 0.047 0.000 1.127 470 T CA 0.694 62.838 62.100 0.074 0.000 1.103 470 T CB -0.694 68.204 68.868 0.051 0.000 0.921 470 T HN 0.045 nan 8.240 nan 0.000 0.510 471 V N -2.232 117.703 119.914 0.036 0.000 2.925 471 V HA 0.749 4.869 4.120 0.000 0.000 0.311 471 V C -1.183 174.937 176.094 0.043 0.000 1.104 471 V CA -1.737 60.551 62.300 -0.020 0.000 0.954 471 V CB 2.175 33.937 31.823 -0.102 0.000 1.022 471 V HN 0.146 nan 8.190 nan 0.000 0.427 472 R N 2.261 122.741 120.500 -0.032 0.000 2.494 472 R HA 0.634 4.974 4.340 0.000 0.000 0.305 472 R C -0.990 175.251 176.300 -0.099 0.000 0.959 472 R CA -0.444 55.687 56.100 0.051 0.000 0.864 472 R CB 2.101 32.450 30.300 0.081 0.000 1.159 472 R HN 0.825 nan 8.270 nan 0.000 0.446 473 F N -0.073 119.883 119.950 0.009 0.000 2.728 473 F HA 0.254 4.781 4.527 0.000 0.000 0.314 473 F C 1.445 177.193 175.800 -0.087 0.000 1.094 473 F CA -0.304 57.689 58.000 -0.012 0.000 1.217 473 F CB 1.069 40.129 39.000 0.100 0.000 1.056 473 F HN 0.666 nan 8.300 nan 0.000 0.577 474 G N 0.323 109.166 108.800 0.071 0.000 2.491 474 G HA2 0.275 4.235 3.960 0.000 0.000 0.242 474 G HA3 0.275 4.235 3.960 0.000 0.000 0.242 474 G C 0.495 175.394 174.900 -0.001 0.000 1.266 474 G CA -0.274 44.818 45.100 -0.014 0.000 0.844 474 G HN 0.122 nan 8.290 nan 0.000 0.571 475 L N 1.010 122.227 121.223 -0.010 0.000 2.509 475 L HA 0.178 4.518 4.340 0.000 0.000 0.222 475 L C 1.669 178.554 176.870 0.025 0.000 1.123 475 L CA 0.796 55.650 54.840 0.023 0.000 0.856 475 L CB -0.100 41.985 42.059 0.043 0.000 0.985 475 L HN 0.581 nan 8.230 nan 0.000 0.456 476 S N -2.253 113.447 115.700 0.000 0.000 2.526 476 S HA 0.463 4.933 4.470 0.000 0.000 0.293 476 S C -0.866 173.731 174.600 -0.005 0.000 1.092 476 S CA -0.711 57.488 58.200 -0.002 0.000 0.980 476 S CB 1.319 64.499 63.200 -0.034 0.000 1.048 476 S HN 0.066 nan 8.310 nan 0.000 0.483 477 Y N 2.862 123.087 120.300 -0.124 0.000 2.299 477 Y HA 0.683 5.233 4.550 0.000 0.000 0.326 477 Y C -0.670 175.079 175.900 -0.252 0.000 1.164 477 Y CA -0.695 57.301 58.100 -0.172 0.000 1.234 477 Y CB 0.639 39.006 38.460 -0.155 0.000 1.219 477 Y HN 0.705 nan 8.280 nan 0.000 0.497 478 I N 5.650 125.515 120.570 -1.175 0.000 2.478 478 I HA 0.160 4.330 4.170 0.000 0.000 0.287 478 I C -1.186 173.952 176.117 -1.632 0.000 1.042 478 I CA -0.948 59.669 61.300 -1.138 0.000 1.067 478 I CB 1.649 39.059 38.000 -0.985 0.000 1.233 478 I HN 0.557 nan 8.210 nan 0.000 0.431 479 D N 5.353 125.167 120.400 -0.976 0.000 2.325 479 D HA 0.090 4.730 4.640 0.000 0.000 0.251 479 D C 0.420 176.383 176.300 -0.560 0.000 1.196 479 D CA -0.033 53.590 54.000 -0.628 0.000 0.866 479 D CB 0.820 41.511 40.800 -0.182 0.000 1.101 479 D HN 0.410 nan 8.370 nan 0.000 0.476 480 W N 2.758 123.941 121.300 -0.195 0.000 2.721 480 W HA -0.011 4.649 4.660 0.000 0.000 0.245 480 W C 1.555 177.986 176.519 -0.147 0.000 1.276 480 W CA -0.566 56.653 57.345 -0.211 0.000 1.342 480 W CB 0.166 29.454 29.460 -0.288 0.000 1.135 480 W HN 0.351 nan 8.180 nan 0.000 0.654 481 N N -0.012 118.716 118.700 0.047 0.000 2.392 481 N HA -0.042 4.698 4.740 0.000 0.000 0.177 481 N C -0.003 175.510 175.510 0.004 0.000 1.066 481 N CA 0.840 53.908 53.050 0.030 0.000 0.895 481 N CB 0.062 38.561 38.487 0.020 0.000 0.988 481 N HN 0.005 nan 8.380 nan 0.000 0.457 482 N N 0.388 119.066 118.700 -0.037 0.000 2.827 482 N HA 0.000 4.740 4.740 0.000 0.000 0.240 482 N C 0.291 175.720 175.510 -0.134 0.000 1.352 482 N CA -0.119 52.895 53.050 -0.060 0.000 0.760 482 N CB 0.577 39.024 38.487 -0.068 0.000 1.426 482 N HN -0.175 nan 8.380 nan 0.000 0.561 483 V N 0.430 120.291 119.914 -0.089 0.000 3.444 483 V HA 0.020 4.140 4.120 0.000 0.000 0.271 483 V C 1.607 177.528 176.094 -0.288 0.000 1.188 483 V CA 1.340 63.553 62.300 -0.144 0.000 1.168 483 V CB -1.058 30.814 31.823 0.081 0.000 0.810 483 V HN 0.413 nan 8.190 nan 0.000 0.500 484 T N 0.837 115.104 114.554 -0.478 0.000 2.622 484 T HA -0.123 4.227 4.350 0.000 0.000 0.266 484 T C 0.664 175.009 174.700 -0.592 0.000 1.047 484 T CA 1.878 63.402 62.100 -0.959 0.000 1.159 484 T CB -0.417 68.013 68.868 -0.730 0.000 0.863 484 T HN 0.598 nan 8.240 nan 0.000 0.422 485 D N 1.419 121.601 120.400 -0.363 0.000 2.372 485 D HA 0.242 4.882 4.640 0.000 0.000 0.243 485 D C 0.297 176.465 176.300 -0.219 0.000 1.121 485 D CA 0.063 53.913 54.000 -0.250 0.000 0.898 485 D CB 0.497 41.194 40.800 -0.172 0.000 1.202 485 D HN 0.027 nan 8.370 nan 0.000 0.428 486 R N 2.298 122.698 120.500 -0.166 0.000 2.415 486 R HA 0.257 4.597 4.340 0.000 0.000 0.292 486 R C -1.108 175.141 176.300 -0.085 0.000 1.295 486 R CA -0.631 55.388 56.100 -0.135 0.000 1.137 486 R CB 0.689 30.915 30.300 -0.123 0.000 1.135 486 R HN 0.329 nan 8.270 nan 0.000 0.560 487 D N 3.353 123.728 120.400 -0.042 0.000 2.274 487 D HA 0.204 4.844 4.640 0.000 0.000 0.239 487 D C 0.631 176.933 176.300 0.003 0.000 1.104 487 D CA -0.441 53.550 54.000 -0.015 0.000 0.840 487 D CB 2.035 42.837 40.800 0.003 0.000 1.100 487 D HN 0.199 nan 8.370 nan 0.000 0.477 488 L N 2.542 123.759 121.223 -0.011 0.000 2.559 488 L HA -0.033 4.307 4.340 0.000 0.000 0.274 488 L C 1.329 178.199 176.870 0.000 0.000 1.205 488 L CA 0.523 55.365 54.840 0.005 0.000 0.907 488 L CB 0.176 42.240 42.059 0.008 0.000 1.153 488 L HN 0.119 nan 8.230 nan 0.000 0.490 489 K N 2.894 123.299 120.400 0.008 0.000 2.318 489 K HA 0.183 4.503 4.320 0.000 0.000 0.243 489 K C 0.966 177.550 176.600 -0.027 0.000 1.047 489 K CA -0.943 55.328 56.287 -0.028 0.000 0.937 489 K CB 0.653 33.139 32.500 -0.023 0.000 1.225 489 K HN 0.334 nan 8.250 nan 0.000 0.506 490 K N 0.820 121.162 120.400 -0.096 0.000 2.103 490 K HA -0.150 4.170 4.320 0.000 0.000 0.207 490 K C 2.180 178.808 176.600 0.048 0.000 1.048 490 K CA 2.029 58.260 56.287 -0.094 0.000 0.930 490 K CB -0.484 31.799 32.500 -0.361 0.000 0.716 490 K HN 0.699 nan 8.250 nan 0.000 0.444 491 S N -0.099 115.627 115.700 0.045 0.000 2.368 491 S HA -0.096 4.374 4.470 0.000 0.000 0.225 491 S C 2.282 177.067 174.600 0.308 0.000 1.030 491 S CA 1.302 59.619 58.200 0.194 0.000 0.999 491 S CB -0.876 62.382 63.200 0.096 0.000 0.844 491 S HN 0.329 nan 8.310 nan 0.000 0.459 492 G N 1.265 110.170 108.800 0.175 0.000 2.418 492 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 492 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 492 G C 1.546 176.545 174.900 0.164 0.000 1.158 492 G CA 0.792 45.996 45.100 0.174 0.000 0.771 492 G HN 0.627 nan 8.290 nan 0.000 0.545 493 Q N -1.150 118.730 119.800 0.133 0.000 2.119 493 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 493 Q C 2.176 178.262 176.000 0.143 0.000 0.972 493 Q CA 1.353 57.218 55.803 0.103 0.000 0.847 493 Q CB -0.254 28.533 28.738 0.081 0.000 0.903 493 Q HN 0.715 nan 8.270 nan 0.000 0.433 494 W N 0.241 121.593 121.300 0.087 0.000 2.379 494 W HA -0.255 4.405 4.660 0.000 0.000 0.307 494 W C 1.904 178.542 176.519 0.197 0.000 1.200 494 W CA 1.176 58.594 57.345 0.122 0.000 1.297 494 W CB -0.530 28.996 29.460 0.110 0.000 1.140 494 W HN 0.124 nan 8.180 nan 0.000 0.507 495 Y N 1.798 121.877 120.300 -0.369 0.000 2.207 495 Y HA -0.293 4.257 4.550 0.000 0.000 0.287 495 Y C 2.753 178.420 175.900 -0.389 0.000 1.156 495 Y CA 2.496 60.191 58.100 -0.676 0.000 1.182 495 Y CB -1.183 37.159 38.460 -0.197 0.000 0.979 495 Y HN 0.290 nan 8.280 nan 0.000 0.521 496 Q N -1.214 118.490 119.800 -0.159 0.000 2.061 496 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 496 Q C 2.555 178.425 176.000 -0.217 0.000 0.984 496 Q CA 2.087 57.782 55.803 -0.180 0.000 0.846 496 Q CB -0.383 28.309 28.738 -0.077 0.000 0.902 496 Q HN 0.411 nan 8.270 nan 0.000 0.421 497 S N -0.582 114.997 115.700 -0.202 0.000 2.383 497 S HA -0.135 4.335 4.470 0.000 0.000 0.227 497 S C 1.566 176.005 174.600 -0.267 0.000 1.026 497 S CA 0.928 59.019 58.200 -0.182 0.000 0.981 497 S CB -0.470 62.676 63.200 -0.090 0.000 0.818 497 S HN 0.561 nan 8.310 nan 0.000 0.472 498 F N 2.043 121.624 119.950 -0.614 0.000 2.102 498 F HA -0.013 4.514 4.527 0.000 0.000 0.298 498 F C 1.776 177.240 175.800 -0.560 0.000 1.105 498 F CA 1.614 59.231 58.000 -0.637 0.000 1.239 498 F CB -0.347 38.040 39.000 -1.022 0.000 0.991 498 F HN 0.214 nan 8.300 nan 0.000 0.474 499 I N -0.621 119.672 120.570 -0.461 0.000 2.252 499 I HA -0.198 3.972 4.170 0.000 0.000 0.245 499 I C 0.509 176.419 176.117 -0.344 0.000 1.102 499 I CA 1.146 62.160 61.300 -0.475 0.000 1.385 499 I CB -0.460 37.287 38.000 -0.421 0.000 1.064 499 I HN 0.006 nan 8.210 nan 0.000 0.414 500 S N 2.067 117.604 115.700 -0.273 0.000 2.130 500 S HA 0.320 4.790 4.470 0.000 0.000 0.165 500 S C -2.092 172.407 174.600 -0.170 0.000 1.677 500 S CA -1.047 57.041 58.200 -0.186 0.000 1.227 500 S CB 0.689 63.810 63.200 -0.131 0.000 1.115 500 S HN 0.114 nan 8.310 nan 0.000 0.452 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 501 P CB 0.000 31.596 31.700 -0.172 0.000 0.726