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 1e71_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 0.000 176.572 176.600 -0.047 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 4 I N 2.519 123.055 120.570 -0.058 0.000 2.331 4 I HA 0.289 4.459 4.170 0.000 0.000 0.292 4 I C 0.091 176.140 176.117 -0.114 0.000 0.998 4 I CA -0.173 61.074 61.300 -0.089 0.000 1.267 4 I CB 1.802 39.740 38.000 -0.103 0.000 1.386 4 I HN 0.268 nan 8.210 nan 0.000 0.476 5 T N 5.130 119.607 114.554 -0.128 0.000 2.792 5 T HA 0.442 4.792 4.350 0.000 0.000 0.280 5 T C -0.706 173.857 174.700 -0.228 0.000 0.990 5 T CA -0.342 61.669 62.100 -0.147 0.000 0.960 5 T CB 0.851 69.667 68.868 -0.087 0.000 0.939 5 T HN 0.517 nan 8.240 nan 0.000 0.439 6 c N 3.053 121.426 118.600 -0.378 0.000 2.561 6 c HA 0.535 5.105 4.570 0.000 0.000 0.319 6 c C 0.228 174.161 174.090 -0.261 0.000 1.198 6 c CA -1.117 54.888 56.329 -0.540 0.000 1.665 6 c CB 1.439 43.096 42.510 -1.421 0.000 2.258 6 c HN 0.848 nan 8.230 nan 0.000 0.493 7 Q N 0.714 120.502 119.800 -0.020 0.000 2.259 7 Q HA 0.261 4.601 4.340 0.000 0.000 0.246 7 Q C 0.444 176.707 176.000 0.438 0.000 0.920 7 Q CA 0.033 55.948 55.803 0.187 0.000 0.895 7 Q CB 1.347 30.236 28.738 0.251 0.000 1.220 7 Q HN 0.691 nan 8.270 nan 0.000 0.439 8 E N 0.383 120.786 120.200 0.338 0.000 2.485 8 E HA 0.124 4.474 4.350 0.000 0.000 0.213 8 E C -0.395 176.369 176.600 0.272 0.000 0.923 8 E CA 0.114 56.724 56.400 0.349 0.000 1.054 8 E CB 0.731 30.562 29.700 0.219 0.000 1.077 8 E HN 0.482 nan 8.360 nan 0.000 0.509 9 N N 0.906 119.611 118.700 0.008 0.000 2.262 9 N HA 0.311 5.051 4.740 0.000 0.000 0.295 9 N C -0.561 174.534 175.510 -0.692 0.000 1.161 9 N CA -0.514 52.426 53.050 -0.183 0.000 0.767 9 N CB 2.155 40.606 38.487 -0.060 0.000 1.499 9 N HN -0.082 nan 8.380 nan 0.000 0.476 10 L N 1.789 122.658 121.223 -0.588 0.000 2.483 10 L HA 0.164 4.504 4.340 0.000 0.000 0.276 10 L C -1.478 175.185 176.870 -0.344 0.000 1.213 10 L CA -0.999 53.492 54.840 -0.583 0.000 0.843 10 L CB -0.250 41.696 42.059 -0.189 0.000 1.107 10 L HN 0.332 nan 8.230 nan 0.000 0.487 11 P HA 0.312 nan 4.420 nan 0.000 0.282 11 P C -1.109 175.957 177.300 -0.389 0.000 1.249 11 P CA -0.349 62.589 63.100 -0.271 0.000 0.806 11 P CB 0.743 32.377 31.700 -0.109 0.000 0.984 12 F N 0.099 120.068 119.950 0.032 0.000 2.399 12 F HA 0.369 4.896 4.527 0.000 0.000 0.328 12 F C 1.672 177.474 175.800 0.004 0.000 1.084 12 F CA -0.153 57.861 58.000 0.024 0.000 1.053 12 F CB 1.297 40.320 39.000 0.039 0.000 1.209 12 F HN 0.331 nan 8.300 nan 0.000 0.502 13 T N -3.963 110.704 114.554 0.188 0.000 3.170 13 T HA 0.084 4.434 4.350 0.000 0.000 0.288 13 T C 0.847 175.610 174.700 0.104 0.000 0.992 13 T CA -0.043 62.121 62.100 0.106 0.000 0.909 13 T CB -1.088 67.817 68.868 0.062 0.000 1.133 13 T HN 0.755 nan 8.240 nan 0.000 0.530 14 c N 0.326 118.997 118.600 0.119 0.000 2.573 14 c HA 0.590 5.160 4.570 0.000 0.000 0.273 14 c C 2.441 176.594 174.090 0.104 0.000 1.346 14 c CA -0.194 56.197 56.329 0.102 0.000 1.702 14 c CB -1.710 40.842 42.510 0.069 0.000 1.751 14 c HN 0.574 nan 8.230 nan 0.000 0.583 15 G N 0.856 109.671 108.800 0.025 0.000 2.813 15 G HA2 -0.034 3.926 3.960 0.000 0.000 0.209 15 G HA3 -0.034 3.926 3.960 0.000 0.000 0.209 15 G C 0.507 175.552 174.900 0.242 0.000 1.150 15 G CA -0.000 45.071 45.100 -0.048 0.000 0.785 15 G HN 0.548 nan 8.290 nan 0.000 0.535 16 N N 1.339 120.166 118.700 0.212 0.000 2.406 16 N HA 0.074 4.814 4.740 0.000 0.000 0.251 16 N C 1.625 177.274 175.510 0.232 0.000 1.069 16 N CA 0.260 53.430 53.050 0.200 0.000 0.947 16 N CB 1.251 39.811 38.487 0.121 0.000 1.111 16 N HN 0.053 nan 8.380 nan 0.000 0.497 17 T N -0.241 114.461 114.554 0.247 0.000 3.163 17 T HA -0.021 4.329 4.350 0.000 0.000 0.260 17 T C 0.686 175.429 174.700 0.072 0.000 1.156 17 T CA 0.535 62.740 62.100 0.175 0.000 1.072 17 T CB 0.078 69.011 68.868 0.107 0.000 0.937 17 T HN 0.275 nan 8.240 nan 0.000 0.528 18 D N 1.714 122.157 120.400 0.072 0.000 2.224 18 D HA 0.147 4.787 4.640 0.000 0.000 0.205 18 D C 2.064 178.385 176.300 0.034 0.000 0.965 18 D CA 1.177 55.200 54.000 0.037 0.000 0.852 18 D CB -0.161 40.661 40.800 0.036 0.000 0.947 18 D HN 0.644 nan 8.370 nan 0.000 0.494 19 A N -0.584 122.273 122.820 0.061 0.000 2.167 19 A HA 0.299 4.619 4.320 0.000 0.000 0.208 19 A C 0.543 178.165 177.584 0.063 0.000 1.198 19 A CA -0.029 52.037 52.037 0.049 0.000 0.863 19 A CB 0.485 19.521 19.000 0.061 0.000 0.904 19 A HN 0.172 nan 8.150 nan 0.000 0.484 20 L N 1.084 122.379 121.223 0.120 0.000 2.476 20 L HA 0.612 4.952 4.340 0.000 0.000 0.269 20 L C -1.329 175.632 176.870 0.152 0.000 0.965 20 L CA -0.362 54.585 54.840 0.178 0.000 0.845 20 L CB 1.704 43.937 42.059 0.289 0.000 1.259 20 L HN 0.468 nan 8.230 nan 0.000 0.403 21 N N 0.766 119.394 118.700 -0.119 0.000 3.243 21 N HA 0.384 5.124 4.740 0.000 0.000 0.280 21 N C 0.232 175.142 175.510 -0.999 0.000 1.545 21 N CA -0.279 52.313 53.050 -0.762 0.000 0.854 21 N CB 0.633 38.849 38.487 -0.452 0.000 1.612 21 N HN 0.278 nan 8.380 nan 0.000 0.577 22 S N -1.050 113.834 115.700 -1.360 0.000 2.419 22 S HA -0.122 4.348 4.470 0.000 0.000 0.233 22 S C 1.287 175.829 174.600 -0.097 0.000 1.016 22 S CA 1.258 59.031 58.200 -0.712 0.000 0.974 22 S CB -0.852 62.009 63.200 -0.565 0.000 0.786 22 S HN 0.487 nan 8.310 nan 0.000 0.492 23 S N 1.795 117.404 115.700 -0.152 0.000 2.507 23 S HA 0.014 4.484 4.470 0.000 0.000 0.235 23 S C 1.913 176.507 174.600 -0.009 0.000 0.988 23 S CA 0.907 59.081 58.200 -0.044 0.000 0.944 23 S CB -0.482 62.675 63.200 -0.072 0.000 0.762 23 S HN 0.693 nan 8.310 nan 0.000 0.526 24 S N 0.779 116.475 115.700 -0.007 0.000 2.423 24 S HA 0.105 4.575 4.470 0.000 0.000 0.231 24 S C 0.405 174.903 174.600 -0.169 0.000 1.014 24 S CA 0.710 58.862 58.200 -0.079 0.000 0.965 24 S CB -0.112 63.022 63.200 -0.110 0.000 0.785 24 S HN 0.377 nan 8.310 nan 0.000 0.495 25 F N 1.561 121.455 119.950 -0.093 0.000 2.411 25 F HA 0.423 4.950 4.527 0.000 0.000 0.324 25 F C 1.101 176.878 175.800 -0.039 0.000 1.086 25 F CA -1.214 56.702 58.000 -0.139 0.000 1.028 25 F CB 0.274 39.080 39.000 -0.323 0.000 1.284 25 F HN -0.203 nan 8.300 nan 0.000 0.501 26 S N 0.148 115.962 115.700 0.191 0.000 2.566 26 S HA -0.013 4.457 4.470 0.000 0.000 0.280 26 S C 1.257 175.981 174.600 0.206 0.000 1.343 26 S CA 0.122 58.427 58.200 0.176 0.000 1.036 26 S CB 0.716 64.029 63.200 0.188 0.000 0.866 26 S HN 0.746 nan 8.310 nan 0.000 0.526 27 S N 1.188 116.974 115.700 0.143 0.000 2.419 27 S HA -0.160 4.310 4.470 0.000 0.000 0.233 27 S C 1.112 175.801 174.600 0.149 0.000 1.016 27 S CA 1.192 59.470 58.200 0.130 0.000 0.974 27 S CB -0.389 62.861 63.200 0.084 0.000 0.786 27 S HN 0.855 nan 8.310 nan 0.000 0.492 28 D N -0.091 120.400 120.400 0.153 0.000 2.340 28 D HA 0.084 4.724 4.640 0.000 0.000 0.220 28 D C 0.146 176.526 176.300 0.133 0.000 1.039 28 D CA -0.644 53.432 54.000 0.127 0.000 0.866 28 D CB -0.812 40.049 40.800 0.102 0.000 0.913 28 D HN 0.430 nan 8.370 nan 0.000 0.523 29 F N 1.574 121.526 119.950 0.003 0.000 2.572 29 F HA 0.133 4.660 4.527 0.000 0.000 0.370 29 F C 0.575 176.234 175.800 -0.236 0.000 1.103 29 F CA -0.478 57.445 58.000 -0.128 0.000 1.286 29 F CB 0.459 39.375 39.000 -0.139 0.000 1.105 29 F HN -0.178 nan 8.300 nan 0.000 0.583 30 I N 6.893 127.168 120.570 -0.491 0.000 2.365 30 I HA 0.170 4.340 4.170 0.000 0.000 0.291 30 I C -0.585 175.260 176.117 -0.453 0.000 1.004 30 I CA -0.309 60.806 61.300 -0.308 0.000 1.311 30 I CB 0.512 38.385 38.000 -0.213 0.000 1.401 30 I HN 0.403 nan 8.210 nan 0.000 0.491 31 F N 3.444 123.459 119.950 0.108 0.000 2.520 31 F HA 0.752 5.279 4.527 0.000 0.000 0.322 31 F C 0.692 176.560 175.800 0.113 0.000 1.103 31 F CA -0.289 57.818 58.000 0.180 0.000 0.926 31 F CB 2.222 41.299 39.000 0.129 0.000 1.154 31 F HN 0.588 nan 8.300 nan 0.000 0.453 32 G N 0.769 109.806 108.800 0.395 0.000 2.588 32 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 32 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 32 G C -1.673 173.436 174.900 0.349 0.000 1.223 32 G CA -0.109 45.169 45.100 0.297 0.000 0.871 32 G HN 0.918 nan 8.290 nan 0.000 0.492 33 V N -3.274 116.786 119.914 0.243 0.000 3.167 33 V HA 1.022 5.142 4.120 0.000 0.000 0.310 33 V C -0.168 176.049 176.094 0.205 0.000 1.207 33 V CA -0.382 62.022 62.300 0.174 0.000 1.059 33 V CB 1.182 33.093 31.823 0.148 0.000 1.079 33 V HN 2.313 nan 8.190 nan 0.000 0.446 34 A N 0.784 123.657 122.820 0.088 0.000 2.527 34 A HA 1.064 5.384 4.320 0.000 0.000 0.293 34 A C -0.281 177.170 177.584 -0.223 0.000 1.117 34 A CA 0.017 52.082 52.037 0.047 0.000 0.723 34 A CB 1.810 20.934 19.000 0.207 0.000 1.313 34 A HN 2.494 nan 8.150 nan 0.000 0.411 35 S N -0.537 115.083 115.700 -0.134 0.000 2.688 35 S HA 0.881 5.351 4.470 0.000 0.000 0.275 35 S C -0.556 174.061 174.600 0.029 0.000 1.175 35 S CA 0.141 58.199 58.200 -0.237 0.000 0.818 35 S CB 1.133 64.323 63.200 -0.016 0.000 1.157 35 S HN 2.342 nan 8.310 nan 0.000 0.482 36 S N -0.346 115.352 115.700 -0.003 0.000 2.588 36 S HA 0.801 5.271 4.470 0.000 0.000 0.275 36 S C 0.905 175.513 174.600 0.013 0.000 1.130 36 S CA -0.384 57.715 58.200 -0.169 0.000 0.855 36 S CB 1.116 63.764 63.200 -0.919 0.000 1.116 36 S HN 1.783 nan 8.310 nan 0.000 0.472 37 A N 1.107 123.994 122.820 0.110 0.000 1.902 37 A HA 0.008 4.328 4.320 0.000 0.000 0.217 37 A C 1.834 179.522 177.584 0.174 0.000 1.181 37 A CA 1.703 53.873 52.037 0.223 0.000 0.623 37 A CB -1.453 17.748 19.000 0.335 0.000 0.818 37 A HN 1.114 nan 8.150 nan 0.000 0.443 38 Y N 0.704 121.060 120.300 0.093 0.000 2.224 38 Y HA -0.209 4.341 4.550 0.000 0.000 0.289 38 Y C 2.417 178.309 175.900 -0.013 0.000 1.146 38 Y CA 2.224 60.368 58.100 0.073 0.000 1.182 38 Y CB -0.300 38.235 38.460 0.125 0.000 0.983 38 Y HN 0.452 nan 8.280 nan 0.000 0.524 39 Q N -0.418 119.318 119.800 -0.107 0.000 2.297 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 39 Q C 1.892 177.871 176.000 -0.035 0.000 0.962 39 Q CA 1.693 57.414 55.803 -0.138 0.000 0.879 39 Q CB 0.065 28.715 28.738 -0.148 0.000 0.947 39 Q HN 0.788 nan 8.270 nan 0.000 0.462 40 I N -4.490 116.088 120.570 0.012 0.000 4.456 40 I HA 0.173 4.343 4.170 0.000 0.000 0.329 40 I C 1.291 177.478 176.117 0.117 0.000 1.313 40 I CA 0.027 61.385 61.300 0.096 0.000 1.205 40 I CB 0.321 38.399 38.000 0.129 0.000 1.179 40 I HN -0.107 nan 8.210 nan 0.000 0.419 41 E N 2.525 122.775 120.200 0.085 0.000 2.086 41 E HA 0.335 4.685 4.350 0.000 0.000 0.190 41 E C 0.994 177.629 176.600 0.058 0.000 0.975 41 E CA 0.753 57.219 56.400 0.110 0.000 0.813 41 E CB 0.065 29.824 29.700 0.098 0.000 0.768 41 E HN 0.608 nan 8.360 nan 0.000 0.457 42 G N 0.383 109.166 108.800 -0.028 0.000 2.662 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 42 G C 0.541 175.382 174.900 -0.099 0.000 1.271 42 G CA -0.131 44.932 45.100 -0.061 0.000 0.816 42 G HN 0.151 nan 8.290 nan 0.000 0.608 43 T N -0.801 113.696 114.554 -0.094 0.000 3.055 43 T HA 0.217 4.567 4.350 0.000 0.000 0.265 43 T C 1.826 176.413 174.700 -0.188 0.000 1.111 43 T CA 1.023 63.066 62.100 -0.094 0.000 1.118 43 T CB 0.076 68.915 68.868 -0.048 0.000 0.909 43 T HN 1.340 nan 8.240 nan 0.000 0.501 44 I N 2.139 122.552 120.570 -0.262 0.000 2.826 44 I HA 0.298 4.468 4.170 0.000 0.000 0.295 44 I C 1.402 177.117 176.117 -0.670 0.000 1.213 44 I CA 1.567 62.621 61.300 -0.410 0.000 1.436 44 I CB -0.113 37.633 38.000 -0.424 0.000 1.348 44 I HN 0.590 nan 8.210 nan 0.000 0.570 45 G N 5.910 114.422 108.800 -0.479 0.000 2.184 45 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 45 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 45 G C 0.171 174.927 174.900 -0.240 0.000 0.975 45 G CA 0.581 45.418 45.100 -0.439 0.000 0.642 45 G HN 0.954 nan 8.290 nan 0.000 0.536 46 R N -0.720 119.674 120.500 -0.177 0.000 2.888 46 R HA 0.768 5.108 4.340 0.000 0.000 0.264 46 R C 0.690 176.974 176.300 -0.027 0.000 1.045 46 R CA -0.434 55.634 56.100 -0.053 0.000 0.962 46 R CB 0.639 30.938 30.300 -0.003 0.000 1.210 46 R HN 0.575 nan 8.270 nan 0.000 0.479 47 G N 0.710 109.520 108.800 0.015 0.000 2.588 47 G HA2 0.385 4.346 3.960 0.000 0.000 0.278 47 G HA3 0.385 4.346 3.960 0.000 0.000 0.278 47 G C -0.511 174.392 174.900 0.005 0.000 1.307 47 G CA -1.104 43.996 45.100 0.001 0.000 1.016 47 G HN 0.352 nan 8.290 nan 0.000 0.503 48 L N 0.696 121.906 121.223 -0.021 0.000 2.325 48 L HA 0.379 4.719 4.340 0.000 0.000 0.279 48 L C 0.042 176.901 176.870 -0.017 0.000 1.054 48 L CA -0.884 53.943 54.840 -0.022 0.000 0.804 48 L CB 1.585 43.603 42.059 -0.069 0.000 1.200 48 L HN 0.799 nan 8.230 nan 0.000 0.436 49 N N 1.335 120.054 118.700 0.031 0.000 2.701 49 N HA 0.358 5.098 4.740 0.000 0.000 0.290 49 N C 0.500 176.021 175.510 0.018 0.000 1.338 49 N CA -0.989 52.082 53.050 0.035 0.000 0.799 49 N CB 0.825 39.393 38.487 0.135 0.000 1.491 49 N HN 0.605 nan 8.380 nan 0.000 0.540 50 I N -4.462 116.110 120.570 0.003 0.000 2.830 50 I HA 0.157 4.327 4.170 0.000 0.000 0.263 50 I C 0.608 176.632 176.117 -0.155 0.000 1.230 50 I CA 0.535 61.786 61.300 -0.082 0.000 1.480 50 I CB -0.230 37.697 38.000 -0.122 0.000 1.095 50 I HN 0.438 nan 8.210 nan 0.000 0.455 51 W N 2.189 123.422 121.300 -0.112 0.000 2.476 51 W HA -0.044 4.616 4.660 0.000 0.000 0.281 51 W C 2.218 178.645 176.519 -0.153 0.000 1.230 51 W CA 0.871 58.056 57.345 -0.268 0.000 1.287 51 W CB -0.035 28.924 29.460 -0.836 0.000 1.108 51 W HN 0.154 nan 8.180 nan 0.000 0.567 52 D N -0.651 119.834 120.400 0.142 0.000 2.097 52 D HA -0.138 4.502 4.640 0.000 0.000 0.195 52 D C 2.338 178.667 176.300 0.047 0.000 0.989 52 D CA 1.829 55.915 54.000 0.145 0.000 0.827 52 D CB -1.068 39.733 40.800 0.001 0.000 0.966 52 D HN 0.258 nan 8.370 nan 0.000 0.456 53 G N 0.433 109.227 108.800 -0.009 0.000 2.421 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 53 G C 1.489 176.410 174.900 0.035 0.000 1.171 53 G CA 0.374 45.449 45.100 -0.042 0.000 0.775 53 G HN 0.225 nan 8.290 nan 0.000 0.543 54 F N 2.640 122.520 119.950 -0.116 0.000 2.113 54 F HA -0.111 4.416 4.527 0.000 0.000 0.297 54 F C 3.059 178.888 175.800 0.050 0.000 1.103 54 F CA 2.386 60.349 58.000 -0.063 0.000 1.248 54 F CB -0.663 38.099 39.000 -0.396 0.000 0.999 54 F HN 0.215 nan 8.300 nan 0.000 0.475 55 T N -2.743 111.898 114.554 0.146 0.000 2.929 55 T HA -0.193 4.157 4.350 0.000 0.000 0.271 55 T C 1.532 176.223 174.700 -0.015 0.000 1.085 55 T CA 1.911 64.067 62.100 0.093 0.000 1.125 55 T CB -0.762 68.295 68.868 0.314 0.000 0.874 55 T HN 0.415 nan 8.240 nan 0.000 0.494 56 H N 0.299 119.316 119.070 -0.089 0.000 2.465 56 H HA 0.394 4.950 4.556 0.000 0.000 0.289 56 H C 2.449 177.640 175.328 -0.228 0.000 1.022 56 H CA 0.830 56.807 56.048 -0.117 0.000 1.340 56 H CB -0.046 29.672 29.762 -0.073 0.000 1.437 56 H HN 0.291 nan 8.280 nan 0.000 0.539 57 R N -0.215 120.150 120.500 -0.225 0.000 2.127 57 R HA -0.022 4.318 4.340 0.000 0.000 0.217 57 R C -0.312 175.523 176.300 -0.775 0.000 1.074 57 R CA 0.853 56.629 56.100 -0.540 0.000 0.991 57 R CB 0.344 30.195 30.300 -0.749 0.000 0.895 57 R HN 0.219 nan 8.270 nan 0.000 0.450 58 Y N 0.019 120.116 120.300 -0.338 0.000 2.562 58 Y HA 0.347 4.897 4.550 0.000 0.000 0.363 58 Y C -1.936 173.690 175.900 -0.456 0.000 0.991 58 Y CA -2.806 55.044 58.100 -0.418 0.000 1.121 58 Y CB 1.527 39.613 38.460 -0.623 0.000 1.159 58 Y HN 0.083 nan 8.280 nan 0.000 0.651 59 P HA -0.182 nan 4.420 nan 0.000 0.218 59 P C 0.953 177.879 177.300 -0.622 0.000 1.148 59 P CA 1.605 64.421 63.100 -0.474 0.000 0.822 59 P CB 0.339 31.704 31.700 -0.558 0.000 0.784 60 N N 0.044 118.439 118.700 -0.508 0.000 2.515 60 N HA -0.105 4.635 4.740 0.000 0.000 0.185 60 N C 1.165 176.636 175.510 -0.064 0.000 1.109 60 N CA 0.860 53.761 53.050 -0.248 0.000 0.903 60 N CB -0.766 37.690 38.487 -0.051 0.000 0.969 60 N HN 0.187 nan 8.380 nan 0.000 0.450 61 K N -0.592 119.742 120.400 -0.109 0.000 2.356 61 K HA 0.146 4.466 4.320 0.000 0.000 0.195 61 K C 1.578 178.264 176.600 0.143 0.000 1.037 61 K CA 0.254 56.531 56.287 -0.017 0.000 1.014 61 K CB 0.193 32.591 32.500 -0.171 0.000 0.815 61 K HN 0.126 nan 8.250 nan 0.000 0.507 62 S N 0.228 115.986 115.700 0.096 0.000 2.406 62 S HA 0.027 4.497 4.470 0.000 0.000 0.228 62 S C 0.642 175.478 174.600 0.393 0.000 1.020 62 S CA 1.055 59.466 58.200 0.351 0.000 0.965 62 S CB 0.143 63.480 63.200 0.227 0.000 0.798 62 S HN 0.446 nan 8.310 nan 0.000 0.488 63 G N -0.520 108.431 108.800 0.251 0.000 2.340 63 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 63 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 63 G C -2.922 172.105 174.900 0.213 0.000 1.498 63 G CA -0.574 44.648 45.100 0.203 0.000 0.847 63 G HN -0.093 nan 8.290 nan 0.000 0.594 64 P HA -0.001 nan 4.420 nan 0.000 0.219 64 P C 1.114 178.498 177.300 0.140 0.000 1.146 64 P CA 1.674 64.865 63.100 0.150 0.000 0.808 64 P CB 0.163 31.916 31.700 0.088 0.000 0.779 65 D N -2.678 117.803 120.400 0.136 0.000 2.340 65 D HA -0.108 4.532 4.640 0.000 0.000 0.220 65 D C 0.196 176.592 176.300 0.159 0.000 1.039 65 D CA -0.132 53.920 54.000 0.087 0.000 0.866 65 D CB -1.499 39.366 40.800 0.108 0.000 0.913 65 D HN 0.335 nan 8.370 nan 0.000 0.523 66 H N -1.794 117.321 119.070 0.075 0.000 2.958 66 H HA -0.109 4.447 4.556 0.000 0.000 0.274 66 H C 0.900 176.279 175.328 0.085 0.000 1.184 66 H CA -0.183 55.900 56.048 0.059 0.000 1.143 66 H CB -1.476 28.292 29.762 0.010 0.000 1.297 66 H HN 0.393 nan 8.280 nan 0.000 0.356 67 G N 0.771 109.737 108.800 0.277 0.000 2.569 67 G HA2 0.359 4.319 3.960 0.000 0.000 0.249 67 G HA3 0.359 4.319 3.960 0.000 0.000 0.249 67 G C 0.309 175.354 174.900 0.243 0.000 1.216 67 G CA 0.273 45.565 45.100 0.321 0.000 0.845 67 G HN 0.511 nan 8.290 nan 0.000 0.568 68 N N -2.066 116.715 118.700 0.135 0.000 3.243 68 N HA 0.474 5.214 4.740 0.000 0.000 0.280 68 N C 0.449 175.770 175.510 -0.315 0.000 1.545 68 N CA -0.231 52.666 53.050 -0.256 0.000 0.854 68 N CB 0.775 39.253 38.487 -0.014 0.000 1.612 68 N HN 0.489 nan 8.380 nan 0.000 0.577 69 G N -1.266 107.203 108.800 -0.552 0.000 3.327 69 G HA2 0.032 3.992 3.960 0.000 0.000 0.240 69 G HA3 0.032 3.992 3.960 0.000 0.000 0.240 69 G C -0.127 174.594 174.900 -0.298 0.000 1.222 69 G CA -0.131 44.546 45.100 -0.705 0.000 0.871 69 G HN 0.552 nan 8.290 nan 0.000 0.525 70 D N 0.843 121.209 120.400 -0.056 0.000 2.104 70 D HA -0.106 4.534 4.640 0.000 0.000 0.194 70 D C 2.700 178.990 176.300 -0.018 0.000 0.994 70 D CA 2.095 56.101 54.000 0.010 0.000 0.830 70 D CB 0.117 40.965 40.800 0.080 0.000 0.959 70 D HN 0.470 nan 8.370 nan 0.000 0.452 71 T N -4.818 109.735 114.554 -0.001 0.000 3.028 71 T HA 0.131 4.481 4.350 0.000 0.000 0.250 71 T C 1.272 176.015 174.700 0.071 0.000 0.979 71 T CA 0.876 62.990 62.100 0.024 0.000 1.004 71 T CB 0.389 69.275 68.868 0.031 0.000 1.120 71 T HN 0.116 nan 8.240 nan 0.000 0.482 72 T N 1.429 116.031 114.554 0.079 0.000 11.382 72 T HA -0.371 3.979 4.350 0.000 0.000 0.352 72 T C 1.321 176.238 174.700 0.361 0.000 1.491 72 T CA 2.857 65.078 62.100 0.203 0.000 1.964 72 T CB -1.629 67.363 68.868 0.206 0.000 2.276 72 T HN 1.244 nan 8.240 nan 0.000 0.335 73 C N 1.133 120.691 119.300 0.431 0.000 2.613 73 C HA 0.502 4.962 4.460 0.000 0.000 0.273 73 C C 0.976 176.150 174.990 0.306 0.000 1.304 73 C CA 0.673 59.923 59.018 0.387 0.000 1.702 73 C CB -1.594 26.327 27.740 0.303 0.000 1.792 73 C HN 1.009 nan 8.230 nan 0.000 0.588 74 D N 1.254 121.807 120.400 0.254 0.000 2.697 74 D HA -0.161 4.479 4.640 0.000 0.000 0.238 74 D C 1.022 177.456 176.300 0.223 0.000 1.152 74 D CA 0.939 55.067 54.000 0.213 0.000 0.666 74 D CB -1.309 39.614 40.800 0.206 0.000 1.037 74 D HN 0.595 nan 8.370 nan 0.000 0.423 75 S N -0.582 115.259 115.700 0.234 0.000 2.522 75 S HA -0.043 4.427 4.470 0.000 0.000 0.227 75 S C 1.377 176.165 174.600 0.313 0.000 0.986 75 S CA 0.225 58.589 58.200 0.272 0.000 0.929 75 S CB -0.116 63.248 63.200 0.273 0.000 0.769 75 S HN 0.547 nan 8.310 nan 0.000 0.529 76 F N 2.797 122.776 119.950 0.048 0.000 2.095 76 F HA -0.153 4.374 4.527 0.000 0.000 0.298 76 F C 2.278 178.143 175.800 0.109 0.000 1.104 76 F CA 1.523 59.459 58.000 -0.105 0.000 1.232 76 F CB -0.534 38.309 39.000 -0.262 0.000 0.987 76 F HN 0.106 nan 8.300 nan 0.000 0.475 77 S N -1.600 113.985 115.700 -0.191 0.000 2.425 77 S HA -0.073 4.397 4.470 0.000 0.000 0.225 77 S C 0.619 174.921 174.600 -0.497 0.000 1.024 77 S CA 0.589 58.492 58.200 -0.495 0.000 0.951 77 S CB -0.348 62.298 63.200 -0.923 0.000 0.796 77 S HN 0.421 nan 8.310 nan 0.000 0.498 78 Y N 1.876 122.181 120.300 0.009 0.000 2.751 78 Y HA 0.233 4.783 4.550 0.000 0.000 0.289 78 Y C 1.317 177.138 175.900 -0.132 0.000 1.110 78 Y CA -1.893 56.130 58.100 -0.128 0.000 1.251 78 Y CB -1.080 37.336 38.460 -0.072 0.000 1.178 78 Y HN 0.440 nan 8.280 nan 0.000 0.540 79 W N -0.221 121.093 121.300 0.024 0.000 2.350 79 W HA -0.255 4.405 4.660 0.000 0.000 0.289 79 W C 1.385 177.863 176.519 -0.070 0.000 1.215 79 W CA 1.512 58.837 57.345 -0.034 0.000 1.236 79 W CB -0.870 28.507 29.460 -0.138 0.000 1.130 79 W HN 0.261 nan 8.180 nan 0.000 0.541 80 Q N 1.668 120.892 119.800 -0.960 0.000 2.170 80 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 80 Q C 2.089 177.882 176.000 -0.345 0.000 0.976 80 Q CA 2.009 57.333 55.803 -0.799 0.000 0.858 80 Q CB -0.300 27.821 28.738 -1.028 0.000 0.907 80 Q HN -0.011 nan 8.270 nan 0.000 0.433 81 K N 0.560 120.813 120.400 -0.245 0.000 2.148 81 K HA -0.093 4.227 4.320 0.000 0.000 0.204 81 K C 1.488 178.010 176.600 -0.129 0.000 1.050 81 K CA 1.187 57.378 56.287 -0.159 0.000 0.942 81 K CB -0.226 32.192 32.500 -0.136 0.000 0.724 81 K HN 0.347 nan 8.250 nan 0.000 0.446 82 D N 1.092 121.433 120.400 -0.098 0.000 2.097 82 D HA -0.064 4.576 4.640 0.000 0.000 0.197 82 D C 2.077 178.254 176.300 -0.205 0.000 0.984 82 D CA 0.753 54.673 54.000 -0.133 0.000 0.826 82 D CB -0.230 40.523 40.800 -0.078 0.000 0.973 82 D HN 0.140 nan 8.370 nan 0.000 0.460 83 I N 1.368 121.845 120.570 -0.154 0.000 2.208 83 I HA -0.260 3.910 4.170 0.000 0.000 0.245 83 I C 1.754 177.793 176.117 -0.130 0.000 1.097 83 I CA 1.116 62.334 61.300 -0.137 0.000 1.363 83 I CB -0.222 37.747 38.000 -0.052 0.000 1.051 83 I HN -0.105 nan 8.210 nan 0.000 0.413 84 D N 0.571 120.892 120.400 -0.132 0.000 2.149 84 D HA -0.139 4.501 4.640 0.000 0.000 0.198 84 D C 2.350 178.588 176.300 -0.104 0.000 0.990 84 D CA 1.073 55.005 54.000 -0.114 0.000 0.839 84 D CB -0.373 40.354 40.800 -0.121 0.000 0.948 84 D HN 0.164 nan 8.370 nan 0.000 0.460 85 V N 0.889 120.734 119.914 -0.116 0.000 2.295 85 V HA -0.220 3.900 4.120 0.000 0.000 0.246 85 V C 2.630 178.668 176.094 -0.093 0.000 1.049 85 V CA 1.172 63.413 62.300 -0.098 0.000 1.024 85 V CB -0.452 31.308 31.823 -0.106 0.000 0.648 85 V HN 0.177 nan 8.190 nan 0.000 0.447 86 L N -0.022 121.123 121.223 -0.131 0.000 2.046 86 L HA -0.202 4.138 4.340 0.000 0.000 0.208 86 L C 2.399 179.227 176.870 -0.070 0.000 1.077 86 L CA 1.971 56.745 54.840 -0.111 0.000 0.747 86 L CB -0.628 41.327 42.059 -0.173 0.000 0.896 86 L HN 0.378 nan 8.230 nan 0.000 0.432 87 D N -0.019 120.338 120.400 -0.072 0.000 2.144 87 D HA -0.188 4.452 4.640 0.000 0.000 0.200 87 D C 2.061 178.329 176.300 -0.053 0.000 0.978 87 D CA 1.200 55.168 54.000 -0.053 0.000 0.833 87 D CB 0.147 40.915 40.800 -0.054 0.000 0.961 87 D HN 0.296 nan 8.370 nan 0.000 0.470 88 E N -0.318 119.847 120.200 -0.058 0.000 2.051 88 E HA -0.130 4.220 4.350 0.000 0.000 0.192 88 E C 2.264 178.829 176.600 -0.057 0.000 0.991 88 E CA 0.613 56.981 56.400 -0.053 0.000 0.799 88 E CB -0.107 29.563 29.700 -0.049 0.000 0.748 88 E HN 0.350 nan 8.360 nan 0.000 0.449 89 L N 0.677 121.865 121.223 -0.059 0.000 2.362 89 L HA -0.088 4.252 4.340 0.000 0.000 0.219 89 L C 0.742 177.545 176.870 -0.113 0.000 1.134 89 L CA 0.116 54.905 54.840 -0.085 0.000 0.807 89 L CB -0.357 41.664 42.059 -0.063 0.000 0.927 89 L HN 0.239 nan 8.230 nan 0.000 0.447 90 N N -0.140 118.514 118.700 -0.076 0.000 2.725 90 N HA -0.174 4.566 4.740 0.000 0.000 0.249 90 N C 0.111 175.591 175.510 -0.050 0.000 1.103 90 N CA 0.702 53.715 53.050 -0.062 0.000 0.707 90 N CB -0.735 37.708 38.487 -0.073 0.000 1.043 90 N HN 0.387 nan 8.380 nan 0.000 0.553 91 A N -0.684 122.113 122.820 -0.038 0.000 2.483 91 A HA 0.385 4.705 4.320 0.000 0.000 0.238 91 A C 1.502 179.116 177.584 0.051 0.000 1.070 91 A CA 0.822 52.865 52.037 0.011 0.000 0.770 91 A CB 0.166 19.188 19.000 0.037 0.000 1.008 91 A HN 0.615 nan 8.150 nan 0.000 0.497 92 T N -0.624 113.984 114.554 0.090 0.000 3.023 92 T HA 0.485 4.835 4.350 0.000 0.000 0.253 92 T C 0.629 175.397 174.700 0.113 0.000 1.038 92 T CA 0.398 62.551 62.100 0.089 0.000 0.962 92 T CB 0.126 69.046 68.868 0.087 0.000 1.018 92 T HN 1.317 nan 8.240 nan 0.000 0.521 93 G N 0.090 108.970 108.800 0.133 0.000 2.659 93 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 93 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 93 G C -2.412 172.639 174.900 0.252 0.000 1.369 93 G CA -0.874 44.338 45.100 0.187 0.000 0.937 93 G HN 0.166 nan 8.290 nan 0.000 0.485 94 Y N 1.050 121.443 120.300 0.156 0.000 2.362 94 Y HA 0.637 5.187 4.550 0.000 0.000 0.326 94 Y C -0.472 175.549 175.900 0.201 0.000 1.083 94 Y CA -1.534 56.655 58.100 0.149 0.000 1.073 94 Y CB 1.766 40.335 38.460 0.182 0.000 1.211 94 Y HN 0.665 nan 8.280 nan 0.000 0.433 95 R N 7.008 127.425 120.500 -0.139 0.000 2.265 95 R HA 0.628 4.968 4.340 0.000 0.000 0.319 95 R C -1.603 174.403 176.300 -0.490 0.000 1.006 95 R CA -0.327 55.624 56.100 -0.248 0.000 0.880 95 R CB 0.467 30.698 30.300 -0.115 0.000 1.077 95 R HN 0.563 nan 8.270 nan 0.000 0.454 96 F N 0.891 120.536 119.950 -0.508 0.000 2.650 96 F HA 0.671 5.198 4.527 0.000 0.000 0.320 96 F C -1.062 174.663 175.800 -0.125 0.000 1.091 96 F CA -1.117 56.644 58.000 -0.399 0.000 0.962 96 F CB 1.420 40.126 39.000 -0.491 0.000 1.363 96 F HN 0.446 nan 8.300 nan 0.000 0.482 97 S N 0.985 116.781 115.700 0.160 0.000 2.568 97 S HA 0.751 5.221 4.470 0.000 0.000 0.302 97 S C -0.923 173.825 174.600 0.246 0.000 1.082 97 S CA -0.777 57.489 58.200 0.111 0.000 1.009 97 S CB 1.435 64.733 63.200 0.164 0.000 1.069 97 S HN 0.729 nan 8.310 nan 0.000 0.500 98 I N 2.125 122.745 120.570 0.083 0.000 2.342 98 I HA 0.403 4.573 4.170 0.000 0.000 0.291 98 I C 0.636 176.922 176.117 0.281 0.000 1.010 98 I CA -0.643 60.603 61.300 -0.091 0.000 1.308 98 I CB 1.282 39.131 38.000 -0.253 0.000 1.400 98 I HN 0.895 nan 8.210 nan 0.000 0.488 99 A N 7.248 130.314 122.820 0.411 0.000 2.395 99 A HA -0.007 4.313 4.320 0.000 0.000 0.286 99 A C 0.757 178.630 177.584 0.481 0.000 1.193 99 A CA -0.360 51.951 52.037 0.456 0.000 0.852 99 A CB -0.095 19.164 19.000 0.432 0.000 1.118 99 A HN 0.971 nan 8.150 nan 0.000 0.524 100 W N 3.361 124.760 121.300 0.165 0.000 2.318 100 W HA -0.275 4.385 4.660 0.000 0.000 0.313 100 W C 2.114 178.647 176.519 0.024 0.000 1.221 100 W CA 2.558 59.802 57.345 -0.168 0.000 1.266 100 W CB -0.859 28.316 29.460 -0.475 0.000 1.150 100 W HN 0.793 nan 8.180 nan 0.000 0.496 101 S N -0.139 115.748 115.700 0.313 0.000 2.507 101 S HA -0.163 4.307 4.470 0.000 0.000 0.235 101 S C 1.958 176.686 174.600 0.212 0.000 0.988 101 S CA 1.193 59.502 58.200 0.182 0.000 0.944 101 S CB -0.461 62.800 63.200 0.102 0.000 0.762 101 S HN 0.441 nan 8.310 nan 0.000 0.526 102 R N 1.210 121.887 120.500 0.295 0.000 2.127 102 R HA 0.226 4.566 4.340 0.000 0.000 0.217 102 R C 2.290 178.785 176.300 0.325 0.000 1.074 102 R CA 1.282 57.547 56.100 0.276 0.000 0.991 102 R CB -0.195 30.320 30.300 0.358 0.000 0.895 102 R HN 0.719 nan 8.270 nan 0.000 0.450 103 I N -2.736 118.079 120.570 0.409 0.000 3.708 103 I HA 0.281 4.451 4.170 0.000 0.000 0.302 103 I C 0.173 176.481 176.117 0.317 0.000 1.255 103 I CA 0.318 61.847 61.300 0.382 0.000 1.362 103 I CB 0.662 38.936 38.000 0.457 0.000 1.100 103 I HN -0.110 nan 8.210 nan 0.000 0.434 104 I N 2.095 122.878 120.570 0.354 0.000 2.714 104 I HA 0.327 4.497 4.170 0.000 0.000 0.276 104 I C -2.130 174.134 176.117 0.244 0.000 1.196 104 I CA -1.430 60.055 61.300 0.309 0.000 1.068 104 I CB 1.290 39.531 38.000 0.402 0.000 1.291 104 I HN -0.197 nan 8.210 nan 0.000 0.530 105 P HA -0.098 nan 4.420 nan 0.000 0.219 105 P C 1.113 178.432 177.300 0.031 0.000 1.146 105 P CA 1.347 64.496 63.100 0.081 0.000 0.808 105 P CB 0.100 31.837 31.700 0.063 0.000 0.779 106 R N -1.535 118.996 120.500 0.052 0.000 2.335 106 R HA 0.263 4.603 4.340 0.000 0.000 0.223 106 R C 1.595 177.905 176.300 0.016 0.000 0.940 106 R CA 0.582 56.694 56.100 0.021 0.000 1.086 106 R CB -0.491 29.830 30.300 0.035 0.000 1.073 106 R HN 0.166 nan 8.270 nan 0.000 0.504 107 G N 1.794 110.609 108.800 0.025 0.000 4.148 107 G HA2 -0.415 3.545 3.960 0.000 0.000 0.221 107 G HA3 -0.415 3.545 3.960 0.000 0.000 0.221 107 G C 0.212 175.286 174.900 0.290 0.000 1.373 107 G CA 0.382 45.474 45.100 -0.012 0.000 0.940 107 G HN 0.371 nan 8.290 nan 0.000 0.610 108 K N 1.675 122.189 120.400 0.190 0.000 2.276 108 K HA 0.508 4.828 4.320 0.000 0.000 0.285 108 K C 1.583 178.290 176.600 0.178 0.000 1.062 108 K CA -0.078 56.331 56.287 0.203 0.000 0.918 108 K CB 0.729 33.311 32.500 0.138 0.000 1.055 108 K HN 0.372 nan 8.250 nan 0.000 0.477 109 R N 2.173 122.781 120.500 0.180 0.000 2.139 109 R HA -0.159 4.181 4.340 0.000 0.000 0.243 109 R C 1.601 177.957 176.300 0.094 0.000 1.145 109 R CA 2.320 58.501 56.100 0.135 0.000 0.976 109 R CB -0.126 30.230 30.300 0.092 0.000 0.866 109 R HN 0.809 nan 8.270 nan 0.000 0.449 110 S N -0.109 115.639 115.700 0.079 0.000 2.469 110 S HA -0.100 4.370 4.470 0.000 0.000 0.238 110 S C 1.615 176.249 174.600 0.058 0.000 0.998 110 S CA 0.743 58.978 58.200 0.059 0.000 0.957 110 S CB -0.208 63.021 63.200 0.048 0.000 0.764 110 S HN 0.420 nan 8.310 nan 0.000 0.514 111 R N 1.487 122.028 120.500 0.069 0.000 2.307 111 R HA 0.343 4.683 4.340 0.000 0.000 0.199 111 R C 1.007 177.344 176.300 0.062 0.000 1.000 111 R CA 0.409 56.545 56.100 0.060 0.000 1.023 111 R CB -0.264 30.073 30.300 0.061 0.000 0.908 111 R HN 0.577 nan 8.270 nan 0.000 0.473 112 G N 0.123 108.967 108.800 0.073 0.000 2.484 112 G HA2 -0.054 3.906 3.960 0.000 0.000 0.685 112 G HA3 -0.054 3.906 3.960 0.000 0.000 0.685 112 G C -0.806 174.151 174.900 0.095 0.000 1.294 112 G CA -0.547 44.597 45.100 0.072 0.000 0.879 112 G HN 0.151 nan 8.290 nan 0.000 0.646 113 V N -1.489 118.481 119.914 0.093 0.000 2.881 113 V HA 0.907 5.027 4.120 0.000 0.000 0.316 113 V C 0.127 176.290 176.094 0.115 0.000 1.070 113 V CA -1.035 61.335 62.300 0.117 0.000 0.976 113 V CB 2.154 34.041 31.823 0.107 0.000 1.038 113 V HN 1.323 nan 8.190 nan 0.000 0.446 114 N N 1.527 120.312 118.700 0.142 0.000 2.558 114 N HA 0.222 4.962 4.740 0.000 0.000 0.233 114 N C 0.591 176.193 175.510 0.153 0.000 1.038 114 N CA -0.094 53.037 53.050 0.135 0.000 0.934 114 N CB 1.260 39.831 38.487 0.140 0.000 1.175 114 N HN 0.917 nan 8.380 nan 0.000 0.512 115 E N 2.772 123.048 120.200 0.128 0.000 2.118 115 E HA -0.129 4.221 4.350 0.000 0.000 0.195 115 E C 0.965 177.663 176.600 0.162 0.000 0.992 115 E CA 1.475 57.958 56.400 0.138 0.000 0.804 115 E CB 0.243 30.010 29.700 0.111 0.000 0.741 115 E HN 0.417 nan 8.360 nan 0.000 0.458 116 K N -0.555 119.933 120.400 0.145 0.000 2.148 116 K HA -0.005 4.315 4.320 0.000 0.000 0.204 116 K C 2.088 178.807 176.600 0.198 0.000 1.050 116 K CA 1.079 57.461 56.287 0.159 0.000 0.942 116 K CB -0.770 31.811 32.500 0.136 0.000 0.724 116 K HN 0.285 nan 8.250 nan 0.000 0.446 117 G N 1.959 110.881 108.800 0.204 0.000 2.418 117 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 117 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 117 G C 1.560 176.675 174.900 0.357 0.000 1.158 117 G CA 0.326 45.579 45.100 0.255 0.000 0.771 117 G HN 0.110 nan 8.290 nan 0.000 0.545 118 I N 1.752 122.535 120.570 0.356 0.000 2.163 118 I HA -0.130 4.040 4.170 0.000 0.000 0.243 118 I C 2.268 178.588 176.117 0.338 0.000 1.085 118 I CA 1.442 62.988 61.300 0.410 0.000 1.347 118 I CB -0.872 37.275 38.000 0.245 0.000 1.044 118 I HN 0.121 nan 8.210 nan 0.000 0.408 119 D N -0.083 120.492 120.400 0.292 0.000 2.149 119 D HA -0.251 4.389 4.640 0.000 0.000 0.198 119 D C 2.039 178.385 176.300 0.077 0.000 0.990 119 D CA 1.143 55.294 54.000 0.252 0.000 0.839 119 D CB -0.571 40.340 40.800 0.185 0.000 0.948 119 D HN 0.377 nan 8.370 nan 0.000 0.460 120 Y N 0.590 120.820 120.300 -0.117 0.000 2.081 120 Y HA -0.345 4.205 4.550 0.000 0.000 0.280 120 Y C 2.012 177.587 175.900 -0.541 0.000 1.163 120 Y CA 1.668 59.514 58.100 -0.423 0.000 1.135 120 Y CB -0.697 37.512 38.460 -0.419 0.000 0.970 120 Y HN -0.012 nan 8.280 nan 0.000 0.498 121 Y N -0.806 119.339 120.300 -0.259 0.000 2.293 121 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 121 Y C 2.772 178.432 175.900 -0.400 0.000 1.137 121 Y CA 1.624 59.422 58.100 -0.503 0.000 1.202 121 Y CB -0.838 37.266 38.460 -0.593 0.000 0.990 121 Y HN 0.255 nan 8.280 nan 0.000 0.537 122 H N -0.916 118.190 119.070 0.061 0.000 2.352 122 H HA -0.105 4.451 4.556 0.000 0.000 0.299 122 H C 2.414 177.658 175.328 -0.140 0.000 1.097 122 H CA 1.331 57.432 56.048 0.089 0.000 1.311 122 H CB -0.777 29.082 29.762 0.163 0.000 1.377 122 H HN 0.440 nan 8.280 nan 0.000 0.504 123 G N 0.739 109.402 108.800 -0.229 0.000 2.402 123 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 123 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 123 G C 1.888 176.398 174.900 -0.651 0.000 1.162 123 G CA 0.688 45.508 45.100 -0.468 0.000 0.777 123 G HN 0.321 nan 8.290 nan 0.000 0.539 124 L N 0.784 121.468 121.223 -0.898 0.000 2.017 124 L HA 0.057 4.397 4.340 0.000 0.000 0.208 124 L C 2.660 179.389 176.870 -0.236 0.000 1.073 124 L CA 1.452 55.920 54.840 -0.621 0.000 0.745 124 L CB -0.468 41.086 42.059 -0.843 0.000 0.894 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 I N -1.038 119.434 120.570 -0.164 0.000 2.179 125 I HA -0.301 3.869 4.170 0.000 0.000 0.242 125 I C 2.405 178.549 176.117 0.045 0.000 1.088 125 I CA 1.433 62.741 61.300 0.014 0.000 1.357 125 I CB -0.470 37.577 38.000 0.079 0.000 1.051 125 I HN 0.222 nan 8.210 nan 0.000 0.409 126 S N 0.704 116.424 115.700 0.034 0.000 2.370 126 S HA -0.154 4.316 4.470 0.000 0.000 0.226 126 S C 2.113 176.751 174.600 0.064 0.000 1.033 126 S CA 1.470 59.702 58.200 0.053 0.000 1.011 126 S CB -0.777 62.450 63.200 0.045 0.000 0.852 126 S HN 0.662 nan 8.310 nan 0.000 0.457 127 G N 1.395 110.244 108.800 0.081 0.000 2.408 127 G HA2 -0.097 3.864 3.960 0.000 0.000 0.217 127 G HA3 -0.097 3.864 3.960 0.000 0.000 0.217 127 G C 1.340 176.297 174.900 0.095 0.000 1.150 127 G CA 0.494 45.678 45.100 0.139 0.000 0.776 127 G HN 0.427 nan 8.290 nan 0.000 0.542 128 L N -0.020 121.255 121.223 0.086 0.000 2.056 128 L HA 0.040 4.380 4.340 0.000 0.000 0.207 128 L C 2.805 179.720 176.870 0.076 0.000 1.078 128 L CA 0.665 55.558 54.840 0.089 0.000 0.749 128 L CB -0.311 41.834 42.059 0.143 0.000 0.901 128 L HN 0.163 nan 8.230 nan 0.000 0.433 129 I N -0.275 120.338 120.570 0.071 0.000 2.315 129 I HA -0.276 3.894 4.170 0.000 0.000 0.248 129 I C 2.397 178.542 176.117 0.047 0.000 1.117 129 I CA 1.258 62.592 61.300 0.057 0.000 1.404 129 I CB -0.198 37.835 38.000 0.054 0.000 1.071 129 I HN 0.190 nan 8.210 nan 0.000 0.419 130 K N 0.538 120.966 120.400 0.048 0.000 2.280 130 K HA -0.119 4.201 4.320 0.000 0.000 0.202 130 K C 1.212 177.830 176.600 0.029 0.000 1.047 130 K CA 0.848 57.158 56.287 0.038 0.000 0.942 130 K CB 0.134 32.661 32.500 0.044 0.000 0.739 130 K HN 0.094 nan 8.250 nan 0.000 0.457 131 K N -0.457 119.961 120.400 0.031 0.000 2.437 131 K HA 0.113 4.433 4.320 0.000 0.000 0.205 131 K C 0.486 177.100 176.600 0.024 0.000 1.026 131 K CA 0.396 56.695 56.287 0.019 0.000 1.153 131 K CB 1.109 33.614 32.500 0.008 0.000 0.863 131 K HN 0.299 nan 8.250 nan 0.000 0.502 132 G N 1.888 110.708 108.800 0.032 0.000 2.160 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 132 G C 0.057 174.986 174.900 0.049 0.000 1.008 132 G CA 0.021 45.143 45.100 0.036 0.000 0.724 132 G HN 0.322 nan 8.290 nan 0.000 0.514 133 I N 1.308 121.915 120.570 0.062 0.000 2.336 133 I HA 0.318 4.488 4.170 0.000 0.000 0.292 133 I C 0.565 176.744 176.117 0.103 0.000 0.991 133 I CA -0.604 60.751 61.300 0.091 0.000 1.227 133 I CB 1.713 39.774 38.000 0.102 0.000 1.366 133 I HN -0.015 nan 8.210 nan 0.000 0.466 134 T N 7.933 122.550 114.554 0.105 0.000 2.737 134 T HA 0.234 4.584 4.350 0.000 0.000 0.296 134 T C -2.389 172.365 174.700 0.089 0.000 0.922 134 T CA -1.061 61.070 62.100 0.052 0.000 1.079 134 T CB 0.400 69.266 68.868 -0.004 0.000 0.892 134 T HN 0.266 nan 8.240 nan 0.000 0.514 135 P HA 0.331 nan 4.420 nan 0.000 0.276 135 P C -0.881 176.240 177.300 -0.300 0.000 1.230 135 P CA -0.433 62.668 63.100 0.001 0.000 0.776 135 P CB 0.310 31.997 31.700 -0.023 0.000 0.888 136 F N 1.879 121.629 119.950 -0.332 0.000 2.434 136 F HA 0.295 4.823 4.527 0.000 0.000 0.355 136 F C -0.174 175.312 175.800 -0.524 0.000 1.115 136 F CA -0.685 57.092 58.000 -0.372 0.000 1.010 136 F CB 1.257 40.058 39.000 -0.332 0.000 1.234 136 F HN -0.056 nan 8.300 nan 0.000 0.439 137 V N 2.740 122.353 119.914 -0.501 0.000 2.384 137 V HA 0.379 4.499 4.120 0.000 0.000 0.287 137 V C -0.009 175.975 176.094 -0.183 0.000 1.020 137 V CA -0.720 61.178 62.300 -0.671 0.000 0.850 137 V CB 1.663 32.896 31.823 -0.983 0.000 0.987 137 V HN 0.681 nan 8.190 nan 0.000 0.436 138 T N 6.403 120.884 114.554 -0.121 0.000 2.749 138 T HA 0.373 4.723 4.350 0.000 0.000 0.295 138 T C 1.290 176.109 174.700 0.199 0.000 0.936 138 T CA -0.256 61.909 62.100 0.109 0.000 1.060 138 T CB 1.124 70.078 68.868 0.142 0.000 0.904 138 T HN 0.422 nan 8.240 nan 0.000 0.500 139 L N 1.929 123.337 121.223 0.309 0.000 2.109 139 L HA 0.203 4.543 4.340 0.000 0.000 0.207 139 L C 0.546 177.823 176.870 0.679 0.000 1.086 139 L CA 1.035 56.097 54.840 0.370 0.000 0.760 139 L CB 0.035 42.233 42.059 0.232 0.000 0.910 139 L HN 0.533 nan 8.230 nan 0.000 0.437 140 F N -0.832 119.388 119.950 0.449 0.000 2.716 140 F HA 0.291 4.818 4.527 0.000 0.000 0.354 140 F C -0.084 175.885 175.800 0.281 0.000 1.168 140 F CA -0.879 57.389 58.000 0.448 0.000 1.045 140 F CB 0.506 39.766 39.000 0.433 0.000 1.311 140 F HN -0.108 nan 8.300 nan 0.000 0.477 141 H N 6.367 125.285 119.070 -0.253 0.000 2.452 141 H HA 0.221 4.777 4.556 0.000 0.000 0.240 141 H C -0.471 174.527 175.328 -0.550 0.000 1.498 141 H CA 0.202 55.964 56.048 -0.478 0.000 1.142 141 H CB 0.012 29.615 29.762 -0.264 0.000 1.599 141 H HN 0.740 nan 8.280 nan 0.000 0.527 142 W N -0.036 120.581 121.300 -1.137 0.000 1.446 142 W HA -0.252 4.408 4.660 0.000 0.000 0.238 142 W C -0.077 176.296 176.519 -0.244 0.000 0.976 142 W CA 0.876 57.739 57.345 -0.803 0.000 0.404 142 W CB -1.965 27.290 29.460 -0.343 0.000 1.980 142 W HN 0.608 nan 8.180 nan 0.000 1.274 143 D N 1.356 121.803 120.400 0.079 0.000 2.713 143 D HA 0.352 4.992 4.640 0.000 0.000 0.229 143 D C 0.265 176.816 176.300 0.418 0.000 1.136 143 D CA -0.233 53.981 54.000 0.358 0.000 1.010 143 D CB -0.331 40.695 40.800 0.375 0.000 1.084 143 D HN 0.115 nan 8.370 nan 0.000 0.495 144 L N 1.359 122.880 121.223 0.496 0.000 2.410 144 L HA 0.277 4.617 4.340 0.000 0.000 0.273 144 L C -2.371 174.444 176.870 -0.092 0.000 1.152 144 L CA -1.480 53.518 54.840 0.264 0.000 0.855 144 L CB 0.408 42.617 42.059 0.250 0.000 1.129 144 L HN -0.041 nan 8.230 nan 0.000 0.463 145 P HA -0.057 nan 4.420 nan 0.000 0.261 145 P C -0.248 176.892 177.300 -0.267 0.000 1.173 145 P CA 0.264 63.152 63.100 -0.353 0.000 0.760 145 P CB 0.538 31.893 31.700 -0.574 0.000 0.783 146 Q N 3.241 122.937 119.800 -0.173 0.000 2.124 146 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 146 Q C 1.983 177.866 176.000 -0.196 0.000 0.977 146 Q CA 2.366 58.074 55.803 -0.160 0.000 0.850 146 Q CB -1.197 27.466 28.738 -0.125 0.000 0.901 146 Q HN 0.458 nan 8.270 nan 0.000 0.429 147 T N -0.395 114.042 114.554 -0.196 0.000 2.685 147 T HA -0.179 4.171 4.350 0.000 0.000 0.268 147 T C 1.580 176.105 174.700 -0.291 0.000 1.034 147 T CA 1.766 63.747 62.100 -0.198 0.000 1.149 147 T CB -0.244 68.533 68.868 -0.152 0.000 0.860 147 T HN 0.378 nan 8.240 nan 0.000 0.449 148 L N 0.282 121.267 121.223 -0.396 0.000 2.056 148 L HA -0.037 4.303 4.340 0.000 0.000 0.207 148 L C 2.920 179.377 176.870 -0.689 0.000 1.078 148 L CA 1.463 55.904 54.840 -0.665 0.000 0.749 148 L CB -0.639 41.044 42.059 -0.627 0.000 0.901 148 L HN 0.295 nan 8.230 nan 0.000 0.433 149 Q N 0.308 119.879 119.800 -0.381 0.000 2.124 149 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 149 Q C 1.685 177.570 176.000 -0.191 0.000 0.977 149 Q CA 1.621 57.292 55.803 -0.220 0.000 0.850 149 Q CB 0.008 28.674 28.738 -0.120 0.000 0.901 149 Q HN 0.380 nan 8.270 nan 0.000 0.429 150 D N -0.443 119.833 120.400 -0.207 0.000 2.194 150 D HA -0.087 4.553 4.640 0.000 0.000 0.204 150 D C 1.383 177.604 176.300 -0.131 0.000 0.964 150 D CA 0.763 54.675 54.000 -0.147 0.000 0.846 150 D CB 0.083 40.799 40.800 -0.140 0.000 0.962 150 D HN 0.443 nan 8.370 nan 0.000 0.490 151 E N -0.493 119.576 120.200 -0.218 0.000 2.072 151 E HA -0.125 4.225 4.350 0.000 0.000 0.190 151 E C 0.631 177.231 176.600 -0.000 0.000 0.982 151 E CA 0.814 57.140 56.400 -0.122 0.000 0.803 151 E CB 0.134 29.756 29.700 -0.130 0.000 0.755 151 E HN 0.468 nan 8.360 nan 0.000 0.453 152 Y N -2.680 117.614 120.300 -0.011 0.000 2.863 152 Y HA 0.391 4.941 4.550 0.000 0.000 0.254 152 Y C -0.510 175.410 175.900 0.032 0.000 1.124 152 Y CA -0.635 57.466 58.100 0.003 0.000 1.203 152 Y CB -0.126 38.320 38.460 -0.024 0.000 1.269 152 Y HN -0.210 nan 8.280 nan 0.000 0.586 153 E N 0.935 121.160 120.200 0.042 0.000 2.513 153 E HA -0.196 4.154 4.350 0.000 0.000 0.257 153 E C 1.305 178.026 176.600 0.202 0.000 1.098 153 E CA 1.264 57.747 56.400 0.138 0.000 0.752 153 E CB -1.454 28.376 29.700 0.217 0.000 1.324 153 E HN 1.103 nan 8.360 nan 0.000 0.403 154 G N 0.192 108.996 108.800 0.006 0.000 2.651 154 G HA2 -0.405 3.555 3.960 0.000 0.000 0.315 154 G HA3 -0.405 3.555 3.960 0.000 0.000 0.315 154 G C 0.613 175.635 174.900 0.204 0.000 1.258 154 G CA 0.519 45.662 45.100 0.072 0.000 1.002 154 G HN 0.239 nan 8.290 nan 0.000 0.551 155 F N 0.538 120.581 119.950 0.155 0.000 2.722 155 F HA 0.211 4.738 4.527 0.000 0.000 0.298 155 F C 2.458 178.342 175.800 0.140 0.000 1.175 155 F CA 1.046 59.105 58.000 0.099 0.000 1.462 155 F CB -0.075 38.924 39.000 -0.000 0.000 1.111 155 F HN 0.243 nan 8.300 nan 0.000 0.592 156 L N -0.644 120.739 121.223 0.267 0.000 2.376 156 L HA 0.015 4.355 4.340 0.000 0.000 0.219 156 L C 0.602 177.667 176.870 0.326 0.000 1.133 156 L CA 1.292 56.264 54.840 0.219 0.000 0.816 156 L CB -0.305 41.894 42.059 0.233 0.000 0.933 156 L HN -0.050 nan 8.230 nan 0.000 0.449 157 D N -1.369 119.145 120.400 0.189 0.000 2.457 157 D HA 0.257 4.897 4.640 0.000 0.000 0.240 157 D C -2.037 173.957 176.300 -0.510 0.000 1.041 157 D CA -1.835 52.139 54.000 -0.043 0.000 0.861 157 D CB 2.507 43.304 40.800 -0.005 0.000 1.394 157 D HN -0.135 nan 8.370 nan 0.000 0.473 158 P HA -0.080 nan 4.420 nan 0.000 0.230 158 P C 0.939 177.959 177.300 -0.467 0.000 1.158 158 P CA 0.833 63.539 63.100 -0.658 0.000 0.769 158 P CB 0.406 31.901 31.700 -0.341 0.000 0.807 159 Q N -0.747 118.711 119.800 -0.569 0.000 2.291 159 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 159 Q C 2.000 177.648 176.000 -0.586 0.000 0.976 159 Q CA 0.662 56.056 55.803 -0.682 0.000 0.875 159 Q CB -0.657 27.363 28.738 -1.196 0.000 0.927 159 Q HN 0.189 nan 8.270 nan 0.000 0.450 160 I N 0.579 120.840 120.570 -0.515 0.000 2.335 160 I HA -0.269 3.901 4.170 0.000 0.000 0.251 160 I C 1.677 177.697 176.117 -0.161 0.000 1.129 160 I CA 1.197 62.328 61.300 -0.282 0.000 1.402 160 I CB -0.032 37.603 38.000 -0.609 0.000 1.069 160 I HN 0.184 nan 8.210 nan 0.000 0.424 161 I N 0.253 120.725 120.570 -0.164 0.000 2.127 161 I HA -0.316 3.854 4.170 0.000 0.000 0.241 161 I C 1.956 178.098 176.117 0.041 0.000 1.075 161 I CA 1.686 62.977 61.300 -0.015 0.000 1.334 161 I CB -0.610 37.373 38.000 -0.029 0.000 1.040 161 I HN 0.190 nan 8.210 nan 0.000 0.405 162 D N 0.423 120.816 120.400 -0.012 0.000 2.183 162 D HA -0.135 4.505 4.640 0.000 0.000 0.203 162 D C 1.786 178.122 176.300 0.060 0.000 0.969 162 D CA 0.963 54.968 54.000 0.009 0.000 0.842 162 D CB -0.293 40.498 40.800 -0.016 0.000 0.957 162 D HN 0.284 nan 8.370 nan 0.000 0.484 163 D N -0.176 120.298 120.400 0.124 0.000 2.117 163 D HA -0.131 4.509 4.640 0.000 0.000 0.198 163 D C 1.789 178.283 176.300 0.323 0.000 0.982 163 D CA 0.400 54.565 54.000 0.274 0.000 0.828 163 D CB -0.334 40.700 40.800 0.391 0.000 0.967 163 D HN 0.153 nan 8.370 nan 0.000 0.464 164 F N 2.055 122.071 119.950 0.111 0.000 2.134 164 F HA -0.101 4.426 4.527 0.000 0.000 0.299 164 F C 2.166 177.874 175.800 -0.155 0.000 1.097 164 F CA 1.233 59.179 58.000 -0.090 0.000 1.264 164 F CB -0.143 38.852 39.000 -0.007 0.000 1.001 164 F HN -0.203 nan 8.300 nan 0.000 0.479 165 K N 0.076 120.392 120.400 -0.141 0.000 2.063 165 K HA -0.203 4.117 4.320 0.000 0.000 0.208 165 K C 1.722 178.157 176.600 -0.274 0.000 1.048 165 K CA 2.021 58.157 56.287 -0.252 0.000 0.928 165 K CB -0.322 32.125 32.500 -0.087 0.000 0.713 165 K HN 0.194 nan 8.250 nan 0.000 0.442 166 D N -0.414 119.899 120.400 -0.145 0.000 2.144 166 D HA -0.164 4.476 4.640 0.000 0.000 0.200 166 D C 1.704 177.882 176.300 -0.204 0.000 0.978 166 D CA 0.845 54.775 54.000 -0.117 0.000 0.833 166 D CB -0.308 40.487 40.800 -0.008 0.000 0.961 166 D HN 0.307 nan 8.370 nan 0.000 0.470 167 Y N 1.907 121.946 120.300 -0.435 0.000 2.145 167 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 167 Y C 2.221 177.671 175.900 -0.750 0.000 1.145 167 Y CA 1.661 59.377 58.100 -0.640 0.000 1.148 167 Y CB -0.581 37.146 38.460 -1.222 0.000 0.981 167 Y HN -0.064 nan 8.280 nan 0.000 0.507 168 A N 0.109 122.198 122.820 -1.217 0.000 1.933 168 A HA -0.211 4.109 4.320 0.000 0.000 0.218 168 A C 2.095 178.744 177.584 -1.559 0.000 1.175 168 A CA 1.894 52.958 52.037 -1.622 0.000 0.628 168 A CB -1.114 17.000 19.000 -1.477 0.000 0.814 168 A HN 0.614 nan 8.150 nan 0.000 0.444 169 D N -0.017 119.878 120.400 -0.841 0.000 2.123 169 D HA -0.180 4.460 4.640 0.000 0.000 0.196 169 D C 1.787 177.813 176.300 -0.457 0.000 0.992 169 D CA 1.611 55.341 54.000 -0.449 0.000 0.833 169 D CB -0.375 40.339 40.800 -0.144 0.000 0.954 169 D HN 0.278 nan 8.370 nan 0.000 0.455 170 L N 0.425 121.386 121.223 -0.437 0.000 2.046 170 L HA -0.134 4.206 4.340 0.000 0.000 0.208 170 L C 2.555 179.150 176.870 -0.460 0.000 1.077 170 L CA 1.654 56.295 54.840 -0.331 0.000 0.747 170 L CB -0.811 41.118 42.059 -0.216 0.000 0.896 170 L HN 0.175 nan 8.230 nan 0.000 0.432 171 C N -0.646 118.251 119.300 -0.671 0.000 2.432 171 C HA -0.156 4.304 4.460 0.000 0.000 0.277 171 C C 2.515 177.256 174.990 -0.415 0.000 1.249 171 C CA 0.598 59.326 59.018 -0.484 0.000 1.725 171 C CB -1.345 25.956 27.740 -0.731 0.000 2.028 171 C HN 0.576 nan 8.230 nan 0.000 0.477 172 F N 1.275 120.785 119.950 -0.733 0.000 2.134 172 F HA -0.109 4.418 4.527 0.000 0.000 0.299 172 F C 2.438 177.942 175.800 -0.494 0.000 1.097 172 F CA 1.569 59.081 58.000 -0.813 0.000 1.264 172 F CB -1.394 36.668 39.000 -1.564 0.000 1.001 172 F HN 0.385 nan 8.300 nan 0.000 0.479 173 E N 0.242 120.298 120.200 -0.240 0.000 2.051 173 E HA -0.198 4.152 4.350 0.000 0.000 0.192 173 E C 1.983 178.556 176.600 -0.044 0.000 0.991 173 E CA 1.455 57.873 56.400 0.029 0.000 0.799 173 E CB 0.033 29.753 29.700 0.033 0.000 0.748 173 E HN 0.291 nan 8.360 nan 0.000 0.449 174 E N -0.722 119.307 120.200 -0.286 0.000 2.158 174 E HA -0.083 4.267 4.350 0.000 0.000 0.191 174 E C 1.478 177.888 176.600 -0.316 0.000 0.982 174 E CA 0.779 56.905 56.400 -0.457 0.000 0.823 174 E CB 0.090 29.108 29.700 -1.138 0.000 0.766 174 E HN 0.361 nan 8.360 nan 0.000 0.468 175 F N -1.036 119.052 119.950 0.231 0.000 2.746 175 F HA 0.314 4.841 4.527 0.000 0.000 0.313 175 F C 2.078 178.075 175.800 0.328 0.000 1.095 175 F CA 0.078 58.246 58.000 0.280 0.000 1.224 175 F CB -0.272 38.888 39.000 0.266 0.000 1.060 175 F HN -0.039 nan 8.300 nan 0.000 0.584 176 G N -0.145 108.966 108.800 0.517 0.000 2.598 176 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 176 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 176 G C 1.216 176.283 174.900 0.279 0.000 1.131 176 G CA 0.650 46.059 45.100 0.515 0.000 0.785 176 G HN 0.148 nan 8.290 nan 0.000 0.539 177 D N 0.374 120.914 120.400 0.233 0.000 2.264 177 D HA -0.011 4.629 4.640 0.000 0.000 0.208 177 D C 2.220 178.598 176.300 0.129 0.000 0.966 177 D CA 0.883 54.980 54.000 0.162 0.000 0.864 177 D CB 0.340 41.232 40.800 0.154 0.000 0.933 177 D HN 0.308 nan 8.370 nan 0.000 0.499 178 S N -0.796 114.994 115.700 0.151 0.000 2.575 178 S HA 0.111 4.581 4.470 0.000 0.000 0.230 178 S C 0.702 175.309 174.600 0.012 0.000 1.062 178 S CA -0.320 57.935 58.200 0.093 0.000 0.913 178 S CB 1.603 64.886 63.200 0.138 0.000 0.837 178 S HN -0.076 nan 8.310 nan 0.000 0.487 179 V N 3.574 123.477 119.914 -0.018 0.000 2.407 179 V HA 0.363 4.483 4.120 0.000 0.000 0.278 179 V C 0.376 176.277 176.094 -0.320 0.000 1.037 179 V CA -0.136 61.978 62.300 -0.310 0.000 0.900 179 V CB 1.455 32.850 31.823 -0.712 0.000 0.983 179 V HN 0.144 nan 8.190 nan 0.000 0.459 180 K N 3.699 123.857 120.400 -0.404 0.000 2.402 180 K HA 0.277 4.597 4.320 0.000 0.000 0.204 180 K C -0.904 175.229 176.600 -0.778 0.000 1.056 180 K CA 0.179 56.205 56.287 -0.434 0.000 1.069 180 K CB 0.683 32.942 32.500 -0.401 0.000 0.888 180 K HN 0.632 nan 8.250 nan 0.000 0.546 181 Y N -0.377 119.519 120.300 -0.672 0.000 2.331 181 Y HA 0.304 4.854 4.550 0.000 0.000 0.326 181 Y C -0.922 174.659 175.900 -0.532 0.000 1.020 181 Y CA -1.012 56.724 58.100 -0.608 0.000 1.136 181 Y CB 1.169 38.874 38.460 -1.259 0.000 1.157 181 Y HN -0.096 nan 8.280 nan 0.000 0.444 182 W N 4.776 126.098 121.300 0.036 0.000 2.632 182 W HA 0.711 5.371 4.660 0.000 0.000 0.328 182 W C -1.357 175.219 176.519 0.095 0.000 1.044 182 W CA -0.788 56.546 57.345 -0.018 0.000 1.225 182 W CB 1.460 30.798 29.460 -0.203 0.000 1.396 182 W HN 0.110 nan 8.180 nan 0.000 0.499 183 L N 2.838 124.269 121.223 0.347 0.000 2.329 183 L HA 0.385 4.725 4.340 0.000 0.000 0.279 183 L C 1.203 178.228 176.870 0.260 0.000 1.014 183 L CA -0.395 54.587 54.840 0.237 0.000 0.814 183 L CB 1.212 43.387 42.059 0.193 0.000 1.257 183 L HN 0.735 nan 8.230 nan 0.000 0.424 184 T N 0.603 115.315 114.554 0.263 0.000 2.764 184 T HA 0.268 4.618 4.350 0.000 0.000 0.243 184 T C 0.813 175.780 174.700 0.446 0.000 1.065 184 T CA 0.401 62.743 62.100 0.404 0.000 1.219 184 T CB 0.081 69.260 68.868 0.519 0.000 0.918 184 T HN 0.308 nan 8.240 nan 0.000 0.409 185 I N 2.481 123.232 120.570 0.302 0.000 2.406 185 I HA 0.384 4.554 4.170 0.000 0.000 0.290 185 I C -0.512 175.622 176.117 0.029 0.000 0.999 185 I CA -0.965 60.466 61.300 0.218 0.000 1.124 185 I CB 1.615 39.676 38.000 0.101 0.000 1.289 185 I HN 0.242 nan 8.210 nan 0.000 0.441 186 N N 5.469 124.123 118.700 -0.077 0.000 2.492 186 N HA 0.015 4.755 4.740 0.000 0.000 0.262 186 N C -0.498 174.932 175.510 -0.134 0.000 1.202 186 N CA 0.370 53.232 53.050 -0.314 0.000 0.926 186 N CB 0.465 38.319 38.487 -1.055 0.000 1.078 186 N HN 0.480 nan 8.380 nan 0.000 0.454 187 Q N 1.993 121.698 119.800 -0.159 0.000 2.368 187 Q HA -0.235 4.105 4.340 0.000 0.000 0.354 187 Q C 0.695 176.572 176.000 -0.205 0.000 1.260 187 Q CA 0.122 55.862 55.803 -0.106 0.000 1.081 187 Q CB -0.849 27.918 28.738 0.047 0.000 1.196 187 Q HN 0.701 nan 8.270 nan 0.000 0.299 188 L N 0.649 121.590 121.223 -0.470 0.000 2.089 188 L HA -0.277 4.063 4.340 0.000 0.000 0.213 188 L C 2.026 178.270 176.870 -1.043 0.000 1.079 188 L CA 2.162 56.457 54.840 -0.909 0.000 0.758 188 L CB -0.490 40.657 42.059 -1.520 0.000 0.891 188 L HN 0.654 nan 8.230 nan 0.000 0.433 189 Y N 0.047 119.790 120.300 -0.927 0.000 2.352 189 Y HA -0.229 4.321 4.550 0.000 0.000 0.292 189 Y C 2.644 178.348 175.900 -0.327 0.000 1.136 189 Y CA 1.574 59.368 58.100 -0.510 0.000 1.227 189 Y CB 0.012 38.227 38.460 -0.408 0.000 0.991 189 Y HN 0.104 nan 8.280 nan 0.000 0.545 190 S N -0.810 114.762 115.700 -0.213 0.000 2.357 190 S HA -0.157 4.313 4.470 0.000 0.000 0.221 190 S C 2.064 176.353 174.600 -0.517 0.000 1.031 190 S CA 1.375 59.408 58.200 -0.279 0.000 0.982 190 S CB -0.640 62.424 63.200 -0.227 0.000 0.853 190 S HN 0.299 nan 8.310 nan 0.000 0.458 191 V N 2.955 122.499 119.914 -0.617 0.000 2.307 191 V HA -0.072 4.048 4.120 0.000 0.000 0.245 191 V C -0.819 175.115 176.094 -0.268 0.000 1.045 191 V CA 1.575 63.555 62.300 -0.533 0.000 1.024 191 V CB -1.756 29.778 31.823 -0.481 0.000 0.651 191 V HN 0.312 nan 8.190 nan 0.000 0.449 192 P HA -0.171 nan 4.420 nan 0.000 0.215 192 P C 1.977 179.175 177.300 -0.170 0.000 1.157 192 P CA 2.557 65.516 63.100 -0.235 0.000 0.874 192 P CB -0.282 31.219 31.700 -0.331 0.000 0.790 193 T N -2.867 111.512 114.554 -0.291 0.000 2.809 193 T HA 0.010 4.360 4.350 0.000 0.000 0.260 193 T C 1.882 176.481 174.700 -0.168 0.000 1.039 193 T CA 0.717 62.673 62.100 -0.239 0.000 1.141 193 T CB -0.637 67.988 68.868 -0.406 0.000 0.869 193 T HN 0.037 nan 8.240 nan 0.000 0.437 194 R N 0.747 121.124 120.500 -0.205 0.000 2.161 194 R HA 0.268 4.608 4.340 0.000 0.000 0.213 194 R C 2.859 178.992 176.300 -0.279 0.000 1.055 194 R CA 0.791 56.775 56.100 -0.193 0.000 0.996 194 R CB -0.353 29.830 30.300 -0.195 0.000 0.901 194 R HN 0.543 nan 8.270 nan 0.000 0.456 195 G N -0.688 107.921 108.800 -0.319 0.000 2.453 195 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 195 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 195 G C 0.667 175.280 174.900 -0.478 0.000 1.147 195 G CA 0.366 45.196 45.100 -0.450 0.000 0.802 195 G HN 0.257 nan 8.290 nan 0.000 0.535 196 Y N -0.479 119.670 120.300 -0.252 0.000 2.527 196 Y HA 0.356 4.906 4.550 0.000 0.000 0.247 196 Y C 2.117 177.911 175.900 -0.176 0.000 1.138 196 Y CA -0.135 57.847 58.100 -0.197 0.000 1.228 196 Y CB 1.026 39.392 38.460 -0.158 0.000 1.252 196 Y HN 0.174 nan 8.280 nan 0.000 0.531 197 G N -0.515 108.249 108.800 -0.059 0.000 2.797 197 G HA2 -0.054 3.906 3.960 0.000 0.000 0.211 197 G HA3 -0.054 3.906 3.960 0.000 0.000 0.211 197 G C 1.523 176.365 174.900 -0.095 0.000 1.236 197 G CA 0.655 45.704 45.100 -0.085 0.000 0.833 197 G HN 0.231 nan 8.290 nan 0.000 0.624 198 S N -0.113 115.531 115.700 -0.094 0.000 2.501 198 S HA 0.438 4.908 4.470 0.000 0.000 0.220 198 S C 1.686 176.230 174.600 -0.093 0.000 0.997 198 S CA 1.251 59.407 58.200 -0.074 0.000 0.919 198 S CB 0.282 63.461 63.200 -0.035 0.000 0.778 198 S HN 1.781 nan 8.310 nan 0.000 0.523 199 A N 0.600 123.331 122.820 -0.148 0.000 2.905 199 A HA -0.144 4.176 4.320 0.000 0.000 0.260 199 A C 1.053 178.586 177.584 -0.085 0.000 1.398 199 A CA 1.099 53.026 52.037 -0.184 0.000 0.840 199 A CB -2.662 16.221 19.000 -0.195 0.000 1.059 199 A HN 0.583 nan 8.150 nan 0.000 0.647 200 L N -1.136 120.050 121.223 -0.062 0.000 2.313 200 L HA 0.093 4.433 4.340 0.000 0.000 0.214 200 L C 0.632 177.533 176.870 0.052 0.000 1.119 200 L CA 0.860 55.739 54.840 0.065 0.000 0.809 200 L CB -0.123 41.980 42.059 0.073 0.000 0.933 200 L HN 0.468 nan 8.230 nan 0.000 0.449 201 D N -0.868 119.325 120.400 -0.345 0.000 2.423 201 D HA 0.478 5.118 4.640 0.000 0.000 0.235 201 D C -0.214 175.069 176.300 -1.695 0.000 1.011 201 D CA -0.405 53.136 54.000 -0.765 0.000 0.963 201 D CB 1.363 41.922 40.800 -0.402 0.000 1.349 201 D HN -0.040 nan 8.370 nan 0.000 0.508 202 A N 1.363 122.737 122.820 -2.411 0.000 2.531 202 A HA 0.270 4.590 4.320 0.000 0.000 0.236 202 A C -1.488 175.503 177.584 -0.988 0.000 1.062 202 A CA -0.424 50.486 52.037 -1.878 0.000 0.760 202 A CB 0.025 17.861 19.000 -1.941 0.000 0.995 202 A HN 0.443 nan 8.150 nan 0.000 0.501 203 P HA 0.122 nan 4.420 nan 0.000 0.240 203 P C 0.709 177.847 177.300 -0.270 0.000 1.190 203 P CA 1.086 63.906 63.100 -0.468 0.000 0.781 203 P CB 0.286 31.828 31.700 -0.263 0.000 0.931 204 G N 0.484 108.974 108.800 -0.517 0.000 2.270 204 G HA2 -0.196 3.764 3.960 0.000 0.000 0.224 204 G HA3 -0.196 3.764 3.960 0.000 0.000 0.224 204 G C -0.238 174.469 174.900 -0.322 0.000 1.079 204 G CA -0.624 44.314 45.100 -0.269 0.000 0.807 204 G HN 0.316 nan 8.290 nan 0.000 0.492 205 R N -0.732 119.468 120.500 -0.501 0.000 2.540 205 R HA 0.848 5.188 4.340 0.000 0.000 0.287 205 R C 0.570 176.678 176.300 -0.320 0.000 0.980 205 R CA 0.129 55.912 56.100 -0.529 0.000 0.966 205 R CB 1.658 31.607 30.300 -0.585 0.000 1.106 205 R HN 0.994 nan 8.270 nan 0.000 0.480 206 c N -1.699 116.755 118.600 -0.243 0.000 3.216 206 c HA 0.449 5.019 4.570 0.000 0.000 0.346 206 c C -0.377 173.647 174.090 -0.110 0.000 1.384 206 c CA -1.114 55.127 56.329 -0.145 0.000 1.208 206 c CB 1.096 43.525 42.510 -0.135 0.000 1.483 206 c HN 0.729 nan 8.230 nan 0.000 0.453 207 S N 2.118 117.777 115.700 -0.068 0.000 2.585 207 S HA 0.366 4.836 4.470 0.000 0.000 0.273 207 S C -1.620 172.952 174.600 -0.046 0.000 1.339 207 S CA -0.184 57.989 58.200 -0.045 0.000 1.028 207 S CB 1.024 64.212 63.200 -0.020 0.000 0.906 207 S HN 0.767 nan 8.310 nan 0.000 0.528 208 P HA -0.131 nan 4.420 nan 0.000 0.216 208 P C 1.583 178.871 177.300 -0.020 0.000 1.150 208 P CA 1.442 64.527 63.100 -0.026 0.000 0.843 208 P CB -0.251 31.440 31.700 -0.014 0.000 0.787 209 T N -4.643 109.902 114.554 -0.015 0.000 3.081 209 T HA 0.041 4.391 4.350 0.000 0.000 0.255 209 T C 1.693 176.383 174.700 -0.016 0.000 1.113 209 T CA 0.299 62.393 62.100 -0.011 0.000 1.082 209 T CB -1.129 67.736 68.868 -0.005 0.000 0.939 209 T HN -0.142 nan 8.240 nan 0.000 0.506 210 V N 1.402 121.301 119.914 -0.025 0.000 2.307 210 V HA 0.073 4.193 4.120 0.000 0.000 0.245 210 V C 0.813 176.887 176.094 -0.034 0.000 1.045 210 V CA 1.657 63.937 62.300 -0.032 0.000 1.024 210 V CB -0.334 31.461 31.823 -0.046 0.000 0.651 210 V HN 0.610 nan 8.190 nan 0.000 0.449 211 D N -2.022 118.352 120.400 -0.043 0.000 2.470 211 D HA 0.249 4.889 4.640 0.000 0.000 0.233 211 D C -2.486 173.791 176.300 -0.039 0.000 1.372 211 D CA -1.551 52.423 54.000 -0.044 0.000 0.994 211 D CB 2.061 42.820 40.800 -0.068 0.000 1.377 211 D HN -0.030 nan 8.370 nan 0.000 0.586 212 P HA 0.005 nan 4.420 nan 0.000 0.228 212 P C 0.953 178.261 177.300 0.014 0.000 1.151 212 P CA 0.603 63.702 63.100 -0.003 0.000 0.770 212 P CB 0.451 32.154 31.700 0.006 0.000 0.786 213 S N -1.697 114.008 115.700 0.008 0.000 2.489 213 S HA -0.035 4.435 4.470 0.000 0.000 0.228 213 S C 0.933 175.566 174.600 0.054 0.000 0.995 213 S CA 0.182 58.419 58.200 0.062 0.000 0.934 213 S CB -0.838 62.395 63.200 0.055 0.000 0.771 213 S HN 0.214 nan 8.310 nan 0.000 0.522 214 c N 2.608 121.173 118.600 -0.059 0.000 2.634 214 c HA 0.035 4.605 4.570 0.000 0.000 0.417 214 c C 1.929 176.043 174.090 0.039 0.000 1.334 214 c CA -0.495 55.775 56.329 -0.099 0.000 1.829 214 c CB -1.042 41.355 42.510 -0.189 0.000 2.665 214 c HN 0.729 nan 8.230 nan 0.000 0.614 215 Y N 1.152 121.483 120.300 0.051 0.000 2.457 215 Y HA 0.449 4.999 4.550 0.000 0.000 0.292 215 Y C 0.708 176.623 175.900 0.024 0.000 1.125 215 Y CA 0.686 58.827 58.100 0.068 0.000 1.254 215 Y CB -0.273 38.248 38.460 0.101 0.000 1.012 215 Y HN 0.781 nan 8.280 nan 0.000 0.555 216 A N -0.791 121.774 122.820 -0.425 0.000 2.515 216 A HA 0.735 5.055 4.320 0.000 0.000 0.292 216 A C -0.310 177.059 177.584 -0.357 0.000 1.065 216 A CA -0.303 51.550 52.037 -0.307 0.000 0.641 216 A CB 0.567 19.425 19.000 -0.236 0.000 1.306 216 A HN 1.142 nan 8.150 nan 0.000 0.441 217 G N -0.257 108.432 108.800 -0.185 0.000 2.359 217 G HA2 0.476 4.436 3.960 0.000 0.000 0.303 217 G HA3 0.476 4.436 3.960 0.000 0.000 0.303 217 G C -1.738 173.127 174.900 -0.057 0.000 1.293 217 G CA 0.003 45.026 45.100 -0.128 0.000 0.964 217 G HN 1.894 nan 8.290 nan 0.000 0.531 218 N N -0.637 118.049 118.700 -0.024 0.000 2.655 218 N HA 0.349 5.089 4.740 0.000 0.000 0.277 218 N C 0.683 176.198 175.510 0.009 0.000 1.177 218 N CA 0.157 53.206 53.050 -0.001 0.000 0.882 218 N CB 1.569 40.066 38.487 0.015 0.000 1.481 218 N HN 0.407 nan 8.380 nan 0.000 0.547 219 S N 0.731 116.425 115.700 -0.009 0.000 2.481 219 S HA -0.027 4.443 4.470 0.000 0.000 0.231 219 S C 1.495 176.084 174.600 -0.018 0.000 0.996 219 S CA 0.637 58.819 58.200 -0.030 0.000 0.942 219 S CB 0.213 63.377 63.200 -0.060 0.000 0.768 219 S HN 0.570 nan 8.310 nan 0.000 0.520 220 S N 0.948 116.684 115.700 0.061 0.000 2.425 220 S HA -0.036 4.434 4.470 0.000 0.000 0.225 220 S C 2.230 176.952 174.600 0.204 0.000 1.024 220 S CA 1.326 59.634 58.200 0.181 0.000 0.951 220 S CB -0.075 63.283 63.200 0.263 0.000 0.796 220 S HN 0.846 nan 8.310 nan 0.000 0.498 221 T N -0.417 114.214 114.554 0.128 0.000 3.056 221 T HA 0.245 4.595 4.350 0.000 0.000 0.241 221 T C 1.429 176.184 174.700 0.092 0.000 1.006 221 T CA 0.020 62.203 62.100 0.139 0.000 1.115 221 T CB -0.265 68.643 68.868 0.066 0.000 0.939 221 T HN 0.205 nan 8.240 nan 0.000 0.462 222 E N 2.202 122.424 120.200 0.035 0.000 2.106 222 E HA -0.022 4.328 4.350 0.000 0.000 0.192 222 E C -0.707 175.829 176.600 -0.107 0.000 0.984 222 E CA 1.076 57.468 56.400 -0.014 0.000 0.806 222 E CB -1.028 28.717 29.700 0.074 0.000 0.750 222 E HN 0.453 nan 8.360 nan 0.000 0.458 223 P HA -0.176 nan 4.420 nan 0.000 0.216 223 P C 0.721 177.950 177.300 -0.118 0.000 1.150 223 P CA 1.251 64.243 63.100 -0.179 0.000 0.837 223 P CB -0.074 31.476 31.700 -0.251 0.000 0.786 224 Y N -1.202 119.163 120.300 0.108 0.000 2.263 224 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 224 Y C 2.322 178.212 175.900 -0.017 0.000 1.130 224 Y CA 0.774 58.940 58.100 0.110 0.000 1.179 224 Y CB -1.262 37.151 38.460 -0.078 0.000 0.998 224 Y HN -0.103 nan 8.280 nan 0.000 0.532 225 I N -1.090 119.482 120.570 0.003 0.000 2.179 225 I HA -0.275 3.895 4.170 0.000 0.000 0.242 225 I C 2.131 178.082 176.117 -0.278 0.000 1.088 225 I CA 1.154 62.338 61.300 -0.193 0.000 1.357 225 I CB -0.581 37.320 38.000 -0.164 0.000 1.051 225 I HN 0.012 nan 8.210 nan 0.000 0.409 226 V N 0.931 120.701 119.914 -0.239 0.000 2.358 226 V HA -0.255 3.865 4.120 0.000 0.000 0.246 226 V C 2.702 178.745 176.094 -0.084 0.000 1.047 226 V CA 1.843 64.004 62.300 -0.231 0.000 1.035 226 V CB -0.948 30.507 31.823 -0.613 0.000 0.658 226 V HN 0.486 nan 8.190 nan 0.000 0.452 227 A N -0.539 122.244 122.820 -0.062 0.000 1.908 227 A HA -0.325 3.996 4.320 0.000 0.000 0.218 227 A C 2.097 179.802 177.584 0.202 0.000 1.181 227 A CA 2.461 54.507 52.037 0.015 0.000 0.627 227 A CB -0.845 18.036 19.000 -0.198 0.000 0.818 227 A HN 0.710 nan 8.150 nan 0.000 0.445 228 H N -0.979 118.151 119.070 0.100 0.000 2.321 228 H HA -0.132 4.424 4.556 0.000 0.000 0.300 228 H C 1.911 177.354 175.328 0.192 0.000 1.087 228 H CA 2.288 58.416 56.048 0.134 0.000 1.319 228 H CB -0.334 29.391 29.762 -0.062 0.000 1.379 228 H HN 0.767 nan 8.280 nan 0.000 0.501 229 H N -0.699 118.512 119.070 0.234 0.000 2.423 229 H HA -0.093 4.463 4.556 0.000 0.000 0.297 229 H C 2.277 177.767 175.328 0.270 0.000 1.075 229 H CA 0.873 57.039 56.048 0.198 0.000 1.342 229 H CB 0.227 30.105 29.762 0.193 0.000 1.395 229 H HN 0.496 nan 8.280 nan 0.000 0.530 230 Q N 0.541 120.562 119.800 0.369 0.000 2.050 230 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 230 Q C 2.352 178.503 176.000 0.252 0.000 0.980 230 Q CA 1.197 57.136 55.803 0.227 0.000 0.840 230 Q CB -0.028 28.671 28.738 -0.065 0.000 0.898 230 Q HN 0.485 nan 8.270 nan 0.000 0.424 231 L N 0.260 121.634 121.223 0.252 0.000 2.083 231 L HA -0.210 4.130 4.340 0.000 0.000 0.209 231 L C 2.276 179.316 176.870 0.283 0.000 1.083 231 L CA 0.909 55.913 54.840 0.273 0.000 0.752 231 L CB -0.308 41.926 42.059 0.292 0.000 0.899 231 L HN 0.248 nan 8.230 nan 0.000 0.433 232 L N -0.822 120.538 121.223 0.229 0.000 2.056 232 L HA -0.159 4.181 4.340 0.000 0.000 0.207 232 L C 2.858 179.855 176.870 0.212 0.000 1.078 232 L CA 1.078 56.033 54.840 0.191 0.000 0.749 232 L CB -0.755 41.395 42.059 0.152 0.000 0.901 232 L HN 0.225 nan 8.230 nan 0.000 0.433 233 A N -0.237 122.746 122.820 0.271 0.000 1.902 233 A HA -0.297 4.023 4.320 0.000 0.000 0.217 233 A C 2.122 179.966 177.584 0.433 0.000 1.181 233 A CA 1.952 54.197 52.037 0.346 0.000 0.623 233 A CB -0.894 18.323 19.000 0.361 0.000 0.818 233 A HN 0.578 nan 8.150 nan 0.000 0.443 234 H N 0.192 119.460 119.070 0.330 0.000 2.289 234 H HA -0.075 4.481 4.556 0.000 0.000 0.296 234 H C 2.072 177.521 175.328 0.203 0.000 1.091 234 H CA 2.568 58.794 56.048 0.297 0.000 1.274 234 H CB -0.382 29.491 29.762 0.184 0.000 1.364 234 H HN 0.361 nan 8.280 nan 0.000 0.490 235 A N 0.216 123.031 122.820 -0.008 0.000 1.930 235 A HA -0.136 4.184 4.320 0.000 0.000 0.217 235 A C 2.327 179.873 177.584 -0.064 0.000 1.175 235 A CA 1.780 53.765 52.037 -0.087 0.000 0.627 235 A CB -0.577 18.471 19.000 0.080 0.000 0.815 235 A HN 0.468 nan 8.150 nan 0.000 0.443 236 K N -0.234 120.175 120.400 0.015 0.000 2.057 236 K HA -0.056 4.264 4.320 0.000 0.000 0.207 236 K C 1.647 178.237 176.600 -0.018 0.000 1.049 236 K CA 1.710 58.005 56.287 0.013 0.000 0.931 236 K CB -0.503 32.025 32.500 0.048 0.000 0.714 236 K HN 0.172 nan 8.250 nan 0.000 0.440 237 V N -0.100 119.791 119.914 -0.038 0.000 2.427 237 V HA -0.192 3.928 4.120 0.000 0.000 0.248 237 V C 2.166 178.243 176.094 -0.027 0.000 1.051 237 V CA 1.530 63.786 62.300 -0.073 0.000 1.048 237 V CB -0.142 31.565 31.823 -0.193 0.000 0.666 237 V HN 0.146 nan 8.190 nan 0.000 0.456 238 V N 0.454 120.287 119.914 -0.135 0.000 2.343 238 V HA -0.302 3.818 4.120 0.000 0.000 0.247 238 V C 2.268 178.350 176.094 -0.020 0.000 1.051 238 V CA 2.465 64.704 62.300 -0.101 0.000 1.036 238 V CB -0.682 31.020 31.823 -0.202 0.000 0.654 238 V HN 0.692 nan 8.190 nan 0.000 0.451 239 D N -0.142 120.237 120.400 -0.036 0.000 2.123 239 D HA -0.221 4.419 4.640 0.000 0.000 0.196 239 D C 2.014 178.312 176.300 -0.002 0.000 0.992 239 D CA 1.512 55.499 54.000 -0.021 0.000 0.833 239 D CB -0.133 40.654 40.800 -0.022 0.000 0.954 239 D HN 0.297 nan 8.370 nan 0.000 0.455 240 L N -0.416 120.826 121.223 0.031 0.000 2.042 240 L HA -0.154 4.186 4.340 0.000 0.000 0.210 240 L C 2.060 179.001 176.870 0.118 0.000 1.076 240 L CA 1.672 56.562 54.840 0.083 0.000 0.749 240 L CB -1.074 41.067 42.059 0.137 0.000 0.893 240 L HN 0.209 nan 8.230 nan 0.000 0.432 241 Y N 0.536 120.779 120.300 -0.095 0.000 2.145 241 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 241 Y C 2.628 178.412 175.900 -0.194 0.000 1.145 241 Y CA 1.979 59.868 58.100 -0.351 0.000 1.148 241 Y CB -0.149 37.881 38.460 -0.716 0.000 0.981 241 Y HN 0.154 nan 8.280 nan 0.000 0.507 242 R N -0.190 120.236 120.500 -0.124 0.000 2.193 242 R HA -0.040 4.300 4.340 0.000 0.000 0.213 242 R C 1.978 178.179 176.300 -0.164 0.000 1.055 242 R CA 1.105 57.103 56.100 -0.169 0.000 0.995 242 R CB -0.041 30.226 30.300 -0.055 0.000 0.893 242 R HN 0.351 nan 8.270 nan 0.000 0.459 243 K N -0.364 119.959 120.400 -0.128 0.000 2.242 243 K HA 0.084 4.404 4.320 0.000 0.000 0.200 243 K C 1.076 177.580 176.600 -0.161 0.000 1.050 243 K CA 0.545 56.761 56.287 -0.118 0.000 0.981 243 K CB 0.313 32.765 32.500 -0.080 0.000 0.795 243 K HN 0.024 nan 8.250 nan 0.000 0.477 244 N N -0.692 117.883 118.700 -0.208 0.000 2.294 244 N HA 0.045 4.785 4.740 0.000 0.000 0.186 244 N C -0.044 175.074 175.510 -0.654 0.000 1.107 244 N CA 0.562 53.382 53.050 -0.384 0.000 0.884 244 N CB 0.610 38.848 38.487 -0.415 0.000 1.030 244 N HN 0.106 nan 8.380 nan 0.000 0.482 245 Y N -0.580 119.518 120.300 -0.337 0.000 2.715 245 Y HA 0.236 4.786 4.550 0.000 0.000 0.255 245 Y C 1.763 177.197 175.900 -0.776 0.000 1.139 245 Y CA -0.337 57.415 58.100 -0.581 0.000 1.151 245 Y CB 0.469 38.469 38.460 -0.767 0.000 1.201 245 Y HN -0.106 nan 8.280 nan 0.000 0.556 246 T N -0.433 113.889 114.554 -0.388 0.000 2.881 246 T HA -0.214 4.136 4.350 0.000 0.000 0.270 246 T C 2.031 176.592 174.700 -0.232 0.000 1.068 246 T CA 2.145 64.056 62.100 -0.315 0.000 1.131 246 T CB -0.250 68.505 68.868 -0.188 0.000 0.871 246 T HN 0.672 nan 8.240 nan 0.000 0.479 247 H N 0.191 119.165 119.070 -0.160 0.000 2.489 247 H HA 0.006 4.562 4.556 0.000 0.000 0.293 247 H C 1.750 177.043 175.328 -0.058 0.000 1.066 247 H CA 1.128 57.119 56.048 -0.096 0.000 1.305 247 H CB -0.445 29.265 29.762 -0.086 0.000 1.386 247 H HN 0.525 nan 8.280 nan 0.000 0.551 248 Q N 0.596 120.078 119.800 -0.530 0.000 2.472 248 Q HA 0.090 4.430 4.340 0.000 0.000 0.208 248 Q C 1.057 176.981 176.000 -0.127 0.000 0.958 248 Q CA 0.360 56.005 55.803 -0.264 0.000 0.932 248 Q CB 0.321 28.916 28.738 -0.240 0.000 1.007 248 Q HN 0.769 nan 8.270 nan 0.000 0.508 249 G N 0.863 109.577 108.800 -0.143 0.000 2.273 249 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 249 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 249 G C 0.195 175.043 174.900 -0.087 0.000 1.047 249 G CA 0.126 45.171 45.100 -0.092 0.000 0.869 249 G HN 0.498 nan 8.290 nan 0.000 0.502 250 G N -1.259 107.524 108.800 -0.029 0.000 2.887 250 G HA2 0.769 4.729 3.960 0.000 0.000 0.277 250 G HA3 0.769 4.729 3.960 0.000 0.000 0.277 250 G C -0.432 174.547 174.900 0.132 0.000 1.346 250 G CA -0.839 44.259 45.100 -0.003 0.000 1.058 250 G HN 0.398 nan 8.290 nan 0.000 0.535 251 K N -0.895 119.532 120.400 0.046 0.000 2.435 251 K HA 0.636 4.956 4.320 0.000 0.000 0.251 251 K C -1.476 175.306 176.600 0.304 0.000 0.954 251 K CA -0.607 55.815 56.287 0.226 0.000 0.820 251 K CB 3.041 35.675 32.500 0.223 0.000 1.292 251 K HN 0.393 nan 8.250 nan 0.000 0.436 252 I N 0.084 120.795 120.570 0.235 0.000 2.769 252 I HA 0.693 4.863 4.170 0.000 0.000 0.298 252 I C -1.061 174.916 176.117 -0.232 0.000 1.128 252 I CA -0.264 61.041 61.300 0.007 0.000 1.031 252 I CB 2.213 40.034 38.000 -0.298 0.000 1.235 252 I HN 0.768 nan 8.210 nan 0.000 0.423 253 G N 5.281 113.823 108.800 -0.430 0.000 2.608 253 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 253 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 253 G C -3.347 171.485 174.900 -0.113 0.000 1.425 253 G CA -0.892 43.978 45.100 -0.384 0.000 0.787 253 G HN 0.348 nan 8.290 nan 0.000 0.484 254 P HA 0.411 nan 4.420 nan 0.000 0.278 254 P C -0.539 176.688 177.300 -0.121 0.000 1.266 254 P CA -0.104 62.924 63.100 -0.120 0.000 0.807 254 P CB 1.498 32.963 31.700 -0.392 0.000 1.094 255 T N 2.017 116.508 114.554 -0.104 0.000 2.771 255 T HA 0.443 4.793 4.350 0.000 0.000 0.281 255 T C 0.220 174.829 174.700 -0.151 0.000 0.982 255 T CA -0.331 61.711 62.100 -0.098 0.000 0.978 255 T CB 0.201 69.016 68.868 -0.089 0.000 0.930 255 T HN 0.234 nan 8.240 nan 0.000 0.447 256 M N 3.104 122.637 119.600 -0.112 0.000 2.363 256 M HA 0.459 4.939 4.480 0.000 0.000 0.343 256 M C -0.187 176.089 176.300 -0.040 0.000 1.165 256 M CA -1.149 54.098 55.300 -0.088 0.000 1.046 256 M CB 1.498 34.111 32.600 0.022 0.000 1.648 256 M HN 0.521 nan 8.290 nan 0.000 0.452 257 I N 3.291 123.843 120.570 -0.030 0.000 2.416 257 I HA 0.249 4.419 4.170 0.000 0.000 0.288 257 I C 0.160 176.416 176.117 0.231 0.000 1.051 257 I CA 0.410 61.752 61.300 0.070 0.000 1.375 257 I CB 0.815 38.865 38.000 0.083 0.000 1.407 257 I HN 0.771 nan 8.210 nan 0.000 0.516 258 T N 5.536 120.253 114.554 0.271 0.000 2.918 258 T HA 0.770 5.120 4.350 0.000 0.000 0.286 258 T C -0.147 174.735 174.700 0.304 0.000 1.026 258 T CA -0.888 61.477 62.100 0.443 0.000 1.031 258 T CB 1.455 70.550 68.868 0.379 0.000 1.046 258 T HN 0.686 nan 8.240 nan 0.000 0.479 259 R N 0.362 120.981 120.500 0.199 0.000 2.808 259 R HA 0.454 4.794 4.340 0.000 0.000 0.272 259 R C -1.190 175.068 176.300 -0.071 0.000 0.995 259 R CA -0.967 55.012 56.100 -0.203 0.000 0.917 259 R CB 2.233 31.974 30.300 -0.930 0.000 1.217 259 R HN 0.759 nan 8.270 nan 0.000 0.471 260 W N 2.017 123.158 121.300 -0.266 0.000 2.415 260 W HA 0.501 5.161 4.660 0.000 0.000 0.355 260 W C -1.331 174.695 176.519 -0.821 0.000 1.161 260 W CA -0.476 56.674 57.345 -0.324 0.000 1.315 260 W CB 1.204 30.666 29.460 0.004 0.000 1.261 260 W HN 0.359 nan 8.180 nan 0.000 0.636 261 F N 2.791 122.261 119.950 -0.800 0.000 2.556 261 F HA 0.522 5.049 4.527 0.000 0.000 0.314 261 F C -0.349 175.021 175.800 -0.716 0.000 1.106 261 F CA -0.742 56.879 58.000 -0.632 0.000 0.911 261 F CB 1.378 40.067 39.000 -0.519 0.000 1.190 261 F HN -0.077 nan 8.300 nan 0.000 0.448 262 L N 3.373 124.486 121.223 -0.183 0.000 2.333 262 L HA 0.639 4.979 4.340 0.000 0.000 0.263 262 L C -2.616 174.343 176.870 0.148 0.000 1.014 262 L CA -2.363 52.456 54.840 -0.035 0.000 0.820 262 L CB 2.765 44.824 42.059 0.000 0.000 1.352 262 L HN 0.290 nan 8.230 nan 0.000 0.421 263 P HA 0.024 nan 4.420 nan 0.000 0.276 263 P C -0.126 177.297 177.300 0.204 0.000 1.230 263 P CA -0.118 63.071 63.100 0.148 0.000 0.776 263 P CB 0.425 32.170 31.700 0.075 0.000 0.888 264 Y N 3.328 123.646 120.300 0.030 0.000 2.256 264 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 264 Y C 0.453 176.236 175.900 -0.196 0.000 1.155 264 Y CA 1.553 59.563 58.100 -0.150 0.000 1.203 264 Y CB 0.149 38.559 38.460 -0.083 0.000 0.980 264 Y HN 0.266 nan 8.280 nan 0.000 0.530 265 N N 0.680 119.340 118.700 -0.068 0.000 2.549 265 N HA 0.068 4.808 4.740 0.000 0.000 0.281 265 N C -0.878 174.602 175.510 -0.049 0.000 1.084 265 N CA -0.040 52.921 53.050 -0.149 0.000 0.862 265 N CB 0.824 39.256 38.487 -0.092 0.000 1.333 265 N HN 0.317 nan 8.380 nan 0.000 0.523 266 D N 1.308 121.671 120.400 -0.062 0.000 2.336 266 D HA -0.044 4.596 4.640 0.000 0.000 0.229 266 D C 0.869 177.160 176.300 -0.016 0.000 1.061 266 D CA 0.421 54.412 54.000 -0.015 0.000 0.875 266 D CB -0.167 40.635 40.800 0.003 0.000 0.904 266 D HN 0.496 nan 8.370 nan 0.000 0.525 267 T N -4.081 110.456 114.554 -0.028 0.000 3.084 267 T HA 0.115 4.465 4.350 0.000 0.000 0.270 267 T C -0.087 174.601 174.700 -0.020 0.000 1.008 267 T CA -0.644 61.442 62.100 -0.023 0.000 0.900 267 T CB 0.046 68.898 68.868 -0.027 0.000 1.084 267 T HN -0.030 nan 8.240 nan 0.000 0.538 268 D N 1.921 122.315 120.400 -0.010 0.000 2.392 268 D HA 0.268 4.908 4.640 0.000 0.000 0.228 268 D C 1.567 177.851 176.300 -0.026 0.000 1.074 268 D CA -1.007 52.995 54.000 0.003 0.000 0.838 268 D CB 1.418 42.252 40.800 0.056 0.000 1.067 268 D HN 0.312 nan 8.370 nan 0.000 0.511 269 R N 3.582 124.015 120.500 -0.112 0.000 2.127 269 R HA -0.173 4.167 4.340 0.000 0.000 0.238 269 R C 0.888 177.080 176.300 -0.181 0.000 1.134 269 R CA 1.083 57.079 56.100 -0.173 0.000 0.975 269 R CB -0.519 29.625 30.300 -0.260 0.000 0.865 269 R HN 0.512 nan 8.270 nan 0.000 0.447 270 H N 0.456 119.528 119.070 0.003 0.000 2.395 270 H HA 0.094 4.650 4.556 0.000 0.000 0.299 270 H C 2.095 177.421 175.328 -0.003 0.000 1.070 270 H CA 1.471 57.517 56.048 -0.004 0.000 1.356 270 H CB 0.063 29.821 29.762 -0.006 0.000 1.401 270 H HN 0.262 nan 8.280 nan 0.000 0.524 271 S N 0.446 116.220 115.700 0.125 0.000 2.368 271 S HA -0.048 4.422 4.470 0.000 0.000 0.224 271 S C 2.387 177.014 174.600 0.045 0.000 1.029 271 S CA 0.488 58.741 58.200 0.088 0.000 0.988 271 S CB -0.106 63.166 63.200 0.121 0.000 0.838 271 S HN 0.232 nan 8.310 nan 0.000 0.462 272 I N 1.583 122.167 120.570 0.024 0.000 2.179 272 I HA -0.230 3.940 4.170 0.000 0.000 0.242 272 I C 2.647 178.762 176.117 -0.005 0.000 1.088 272 I CA 1.179 62.482 61.300 0.006 0.000 1.357 272 I CB -0.443 37.555 38.000 -0.003 0.000 1.051 272 I HN 0.261 nan 8.210 nan 0.000 0.409 273 A N 0.668 123.487 122.820 -0.002 0.000 1.902 273 A HA -0.150 4.170 4.320 0.000 0.000 0.217 273 A C 2.537 180.116 177.584 -0.008 0.000 1.181 273 A CA 1.778 53.816 52.037 0.002 0.000 0.623 273 A CB -0.827 18.182 19.000 0.016 0.000 0.818 273 A HN 0.434 nan 8.150 nan 0.000 0.443 274 A N -0.986 121.826 122.820 -0.014 0.000 1.972 274 A HA -0.083 4.237 4.320 0.000 0.000 0.219 274 A C 2.273 179.793 177.584 -0.108 0.000 1.169 274 A CA 2.266 54.267 52.037 -0.060 0.000 0.635 274 A CB -1.164 17.803 19.000 -0.054 0.000 0.810 274 A HN 0.436 nan 8.150 nan 0.000 0.446 275 T N -0.075 114.427 114.554 -0.086 0.000 2.777 275 T HA -0.095 4.255 4.350 0.000 0.000 0.266 275 T C 1.806 176.405 174.700 -0.168 0.000 1.040 275 T CA 1.448 63.467 62.100 -0.135 0.000 1.141 275 T CB -0.187 68.634 68.868 -0.078 0.000 0.868 275 T HN 0.473 nan 8.240 nan 0.000 0.444 276 E N 1.304 121.450 120.200 -0.090 0.000 2.106 276 E HA -0.008 4.342 4.350 0.000 0.000 0.192 276 E C 2.424 179.017 176.600 -0.011 0.000 0.984 276 E CA 0.747 57.118 56.400 -0.048 0.000 0.806 276 E CB -0.240 29.462 29.700 0.003 0.000 0.750 276 E HN 0.451 nan 8.360 nan 0.000 0.458 277 R N -0.052 120.449 120.500 0.002 0.000 2.096 277 R HA -0.034 4.306 4.340 0.000 0.000 0.235 277 R C 2.303 178.652 176.300 0.082 0.000 1.127 277 R CA 1.026 57.188 56.100 0.103 0.000 0.968 277 R CB -0.170 30.167 30.300 0.062 0.000 0.861 277 R HN 0.151 nan 8.270 nan 0.000 0.440 278 M N 0.887 120.375 119.600 -0.187 0.000 2.159 278 M HA -0.137 4.343 4.480 0.000 0.000 0.263 278 M C 1.854 177.961 176.300 -0.322 0.000 1.063 278 M CA 1.670 56.694 55.300 -0.460 0.000 1.110 278 M CB -0.543 31.340 32.600 -1.194 0.000 1.374 278 M HN 0.042 nan 8.290 nan 0.000 0.411 279 K N -0.257 120.032 120.400 -0.185 0.000 2.057 279 K HA -0.158 4.162 4.320 0.000 0.000 0.207 279 K C 1.935 178.697 176.600 0.270 0.000 1.049 279 K CA 1.061 57.405 56.287 0.095 0.000 0.931 279 K CB -0.102 32.378 32.500 -0.034 0.000 0.714 279 K HN 0.302 nan 8.250 nan 0.000 0.440 280 E N 0.212 120.542 120.200 0.217 0.000 2.047 280 E HA -0.138 4.212 4.350 0.000 0.000 0.191 280 E C 1.971 178.685 176.600 0.191 0.000 0.987 280 E CA 1.240 57.761 56.400 0.202 0.000 0.799 280 E CB -0.162 29.598 29.700 0.100 0.000 0.752 280 E HN 0.273 nan 8.360 nan 0.000 0.449 281 F N -0.715 119.314 119.950 0.133 0.000 2.456 281 F HA -0.038 4.489 4.527 0.000 0.000 0.298 281 F C 2.030 178.071 175.800 0.403 0.000 1.104 281 F CA 0.553 58.637 58.000 0.140 0.000 1.435 281 F CB -0.042 38.976 39.000 0.029 0.000 1.078 281 F HN -0.023 nan 8.300 nan 0.000 0.546 282 F N -0.510 119.686 119.950 0.409 0.000 2.274 282 F HA 0.097 4.624 4.527 0.000 0.000 0.288 282 F C 1.705 177.796 175.800 0.485 0.000 1.069 282 F CA 1.214 59.449 58.000 0.392 0.000 1.343 282 F CB -0.093 39.027 39.000 0.200 0.000 1.089 282 F HN -0.249 nan 8.300 nan 0.000 0.517 283 L N -0.988 120.621 121.223 0.644 0.000 2.200 283 L HA 0.204 4.544 4.340 0.000 0.000 0.200 283 L C 2.618 179.744 176.870 0.427 0.000 1.072 283 L CA 0.960 56.134 54.840 0.558 0.000 0.787 283 L CB -1.287 41.162 42.059 0.650 0.000 0.957 283 L HN 0.208 nan 8.230 nan 0.000 0.459 284 G N -0.662 108.386 108.800 0.414 0.000 2.443 284 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 284 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 284 G C 1.260 176.324 174.900 0.272 0.000 1.131 284 G CA 0.017 45.311 45.100 0.324 0.000 0.775 284 G HN 0.358 nan 8.290 nan 0.000 0.547 285 W N 1.366 122.668 121.300 0.003 0.000 2.305 285 W HA -0.118 4.542 4.660 0.000 0.000 0.308 285 W C 1.715 178.007 176.519 -0.379 0.000 1.226 285 W CA 1.260 58.477 57.345 -0.213 0.000 1.253 285 W CB -0.641 28.575 29.460 -0.407 0.000 1.146 285 W HN 0.265 nan 8.180 nan 0.000 0.507 286 F N -1.709 118.406 119.950 0.275 0.000 2.453 286 F HA -0.015 4.512 4.527 0.000 0.000 0.284 286 F C 2.342 178.126 175.800 -0.026 0.000 1.065 286 F CA 0.688 58.720 58.000 0.054 0.000 1.411 286 F CB -1.164 37.785 39.000 -0.087 0.000 1.131 286 F HN -0.334 nan 8.300 nan 0.000 0.582 287 M N 0.445 120.066 119.600 0.035 0.000 2.319 287 M HA 0.083 4.563 4.480 0.000 0.000 0.265 287 M C 2.429 178.619 176.300 -0.182 0.000 1.068 287 M CA 1.064 56.171 55.300 -0.321 0.000 1.118 287 M CB -1.888 30.061 32.600 -1.085 0.000 1.395 287 M HN 0.254 nan 8.290 nan 0.000 0.435 288 G N 1.678 110.496 108.800 0.030 0.000 2.480 288 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 288 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 288 G C -0.960 173.946 174.900 0.011 0.000 1.200 288 G CA 0.528 45.694 45.100 0.110 0.000 0.782 288 G HN 0.319 nan 8.290 nan 0.000 0.554 289 P HA -0.024 nan 4.420 nan 0.000 0.216 289 P C 2.042 179.259 177.300 -0.139 0.000 1.153 289 P CA 0.730 63.686 63.100 -0.240 0.000 0.848 289 P CB -0.145 31.383 31.700 -0.288 0.000 0.787 290 L N -1.250 119.954 121.223 -0.031 0.000 2.191 290 L HA -0.118 4.222 4.340 0.000 0.000 0.212 290 L C 2.128 179.104 176.870 0.177 0.000 1.103 290 L CA 2.012 56.897 54.840 0.075 0.000 0.769 290 L CB -1.205 40.862 42.059 0.013 0.000 0.908 290 L HN 0.185 nan 8.230 nan 0.000 0.438 291 T N -6.287 108.343 114.554 0.127 0.000 2.990 291 T HA 0.072 4.422 4.350 0.000 0.000 0.250 291 T C 1.297 176.041 174.700 0.073 0.000 1.041 291 T CA 0.334 62.552 62.100 0.197 0.000 1.010 291 T CB 0.146 69.258 68.868 0.407 0.000 1.003 291 T HN 0.108 nan 8.240 nan 0.000 0.499 292 N N -0.073 118.649 118.700 0.036 0.000 2.067 292 N HA 0.292 5.032 4.740 0.000 0.000 0.227 292 N C 1.264 176.727 175.510 -0.078 0.000 1.348 292 N CA 0.803 53.853 53.050 -0.000 0.000 0.879 292 N CB 0.768 39.297 38.487 0.070 0.000 1.109 292 N HN 0.458 nan 8.380 nan 0.000 0.501 293 G N 0.258 108.954 108.800 -0.173 0.000 2.148 293 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 293 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 293 G C 0.063 174.736 174.900 -0.380 0.000 0.981 293 G CA 0.936 45.833 45.100 -0.339 0.000 0.670 293 G HN 0.721 nan 8.290 nan 0.000 0.528 294 T N -2.835 111.589 114.554 -0.216 0.000 2.883 294 T HA 0.661 5.011 4.350 0.000 0.000 0.301 294 T C -0.266 174.419 174.700 -0.025 0.000 1.158 294 T CA -1.042 61.024 62.100 -0.058 0.000 1.007 294 T CB 2.072 70.967 68.868 0.046 0.000 1.186 294 T HN 0.357 nan 8.240 nan 0.000 0.499 295 Y N 1.171 121.608 120.300 0.228 0.000 2.314 295 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 295 Y C -2.015 173.913 175.900 0.047 0.000 1.266 295 Y CA -1.800 56.384 58.100 0.140 0.000 1.391 295 Y CB -0.088 38.433 38.460 0.102 0.000 1.306 295 Y HN 0.471 nan 8.280 nan 0.000 0.558 296 P HA -0.039 nan 4.420 nan 0.000 0.267 296 P C 0.216 177.524 177.300 0.013 0.000 1.200 296 P CA 0.065 63.206 63.100 0.069 0.000 0.772 296 P CB 0.712 32.410 31.700 -0.004 0.000 0.855 297 Q N 2.779 122.593 119.800 0.025 0.000 2.135 297 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 297 Q C 1.561 177.543 176.000 -0.030 0.000 0.981 297 Q CA 1.723 57.531 55.803 0.008 0.000 0.856 297 Q CB -1.010 27.742 28.738 0.024 0.000 0.902 297 Q HN 0.439 nan 8.270 nan 0.000 0.425 298 I N -0.651 119.891 120.570 -0.046 0.000 2.394 298 I HA -0.195 3.975 4.170 0.000 0.000 0.251 298 I C 1.747 177.782 176.117 -0.136 0.000 1.136 298 I CA 1.371 62.654 61.300 -0.029 0.000 1.425 298 I CB -0.117 37.913 38.000 0.050 0.000 1.079 298 I HN 0.303 nan 8.210 nan 0.000 0.425 299 M N -0.530 118.846 119.600 -0.374 0.000 2.156 299 M HA -0.140 4.340 4.480 0.000 0.000 0.264 299 M C 2.291 178.416 176.300 -0.292 0.000 1.067 299 M CA 1.747 56.716 55.300 -0.553 0.000 1.131 299 M CB -0.442 31.701 32.600 -0.761 0.000 1.368 299 M HN 0.177 nan 8.290 nan 0.000 0.416 300 I N 0.596 121.064 120.570 -0.170 0.000 2.208 300 I HA -0.334 3.836 4.170 0.000 0.000 0.245 300 I C 1.801 177.860 176.117 -0.097 0.000 1.097 300 I CA 1.276 62.512 61.300 -0.107 0.000 1.363 300 I CB -0.599 37.389 38.000 -0.020 0.000 1.051 300 I HN 0.283 nan 8.210 nan 0.000 0.413 301 D N 0.037 120.399 120.400 -0.064 0.000 2.149 301 D HA -0.104 4.536 4.640 0.000 0.000 0.201 301 D C 2.247 178.524 176.300 -0.039 0.000 0.972 301 D CA 1.416 55.393 54.000 -0.039 0.000 0.835 301 D CB -0.305 40.489 40.800 -0.011 0.000 0.966 301 D HN 0.267 nan 8.370 nan 0.000 0.476 302 T N 0.193 114.737 114.554 -0.016 0.000 2.852 302 T HA -0.009 4.341 4.350 0.000 0.000 0.256 302 T C 2.159 176.824 174.700 -0.058 0.000 1.038 302 T CA 0.500 62.609 62.100 0.015 0.000 1.141 302 T CB -0.011 68.959 68.868 0.171 0.000 0.869 302 T HN -0.045 nan 8.240 nan 0.000 0.439 303 V N 0.698 120.527 119.914 -0.142 0.000 2.951 303 V HA 0.190 4.310 4.120 0.000 0.000 0.255 303 V C 2.042 177.973 176.094 -0.272 0.000 1.088 303 V CA 0.758 62.881 62.300 -0.294 0.000 1.109 303 V CB -1.527 29.918 31.823 -0.630 0.000 0.724 303 V HN 0.708 nan 8.190 nan 0.000 0.471 304 G N 1.143 109.822 108.800 -0.203 0.000 2.611 304 G HA2 -0.402 3.558 3.960 0.000 0.000 0.301 304 G HA3 -0.402 3.558 3.960 0.000 0.000 0.301 304 G C 0.707 175.504 174.900 -0.173 0.000 1.233 304 G CA 0.700 45.708 45.100 -0.155 0.000 0.993 304 G HN 0.437 nan 8.290 nan 0.000 0.553 305 E N 0.768 120.885 120.200 -0.139 0.000 2.338 305 E HA -0.037 4.313 4.350 0.000 0.000 0.197 305 E C 2.553 179.058 176.600 -0.158 0.000 1.007 305 E CA 0.805 57.128 56.400 -0.127 0.000 0.849 305 E CB -0.061 29.584 29.700 -0.092 0.000 0.774 305 E HN 0.478 nan 8.360 nan 0.000 0.506 306 R N 0.287 120.665 120.500 -0.202 0.000 2.307 306 R HA 0.051 4.392 4.340 0.000 0.000 0.199 306 R C 0.129 176.212 176.300 -0.361 0.000 1.000 306 R CA 0.036 56.002 56.100 -0.223 0.000 1.023 306 R CB 0.085 30.268 30.300 -0.194 0.000 0.908 306 R HN 0.010 nan 8.270 nan 0.000 0.473 307 L N 2.101 123.072 121.223 -0.420 0.000 2.257 307 L HA 0.357 4.697 4.340 0.000 0.000 0.290 307 L C -2.400 174.268 176.870 -0.338 0.000 1.044 307 L CA -2.491 52.051 54.840 -0.497 0.000 0.810 307 L CB 1.000 42.726 42.059 -0.554 0.000 1.193 307 L HN -0.193 nan 8.230 nan 0.000 0.425 308 P HA 0.206 nan 4.420 nan 0.000 0.269 308 P C -1.012 176.063 177.300 -0.376 0.000 1.215 308 P CA -0.135 62.663 63.100 -0.504 0.000 0.780 308 P CB 0.623 31.688 31.700 -1.058 0.000 0.898 309 S N 0.743 116.278 115.700 -0.275 0.000 2.608 309 S HA 0.547 5.017 4.470 0.000 0.000 0.291 309 S C -0.439 174.117 174.600 -0.073 0.000 1.146 309 S CA -0.338 57.811 58.200 -0.085 0.000 1.043 309 S CB 0.230 63.431 63.200 0.002 0.000 1.037 309 S HN 0.187 nan 8.310 nan 0.000 0.520 310 F N 1.932 122.011 119.950 0.215 0.000 2.394 310 F HA 0.382 4.909 4.527 0.000 0.000 0.340 310 F C 1.339 177.200 175.800 0.101 0.000 1.105 310 F CA -0.637 57.473 58.000 0.183 0.000 1.124 310 F CB 0.935 39.980 39.000 0.075 0.000 1.145 310 F HN 0.588 nan 8.300 nan 0.000 0.505 311 S N 2.500 118.358 115.700 0.263 0.000 2.608 311 S HA 0.264 4.734 4.470 0.000 0.000 0.261 311 S C -2.010 172.677 174.600 0.145 0.000 1.314 311 S CA -0.993 57.304 58.200 0.160 0.000 0.992 311 S CB 1.046 64.319 63.200 0.122 0.000 0.935 311 S HN 0.384 nan 8.310 nan 0.000 0.564 312 P HA -0.112 nan 4.420 nan 0.000 0.215 312 P C 1.483 178.811 177.300 0.046 0.000 1.153 312 P CA 1.416 64.551 63.100 0.059 0.000 0.853 312 P CB 0.019 31.744 31.700 0.042 0.000 0.788 313 E N 0.157 120.388 120.200 0.052 0.000 2.077 313 E HA -0.227 4.123 4.350 0.000 0.000 0.193 313 E C 1.777 178.405 176.600 0.045 0.000 0.989 313 E CA 1.203 57.627 56.400 0.039 0.000 0.800 313 E CB -0.266 29.458 29.700 0.040 0.000 0.746 313 E HN 0.256 nan 8.360 nan 0.000 0.452 314 E N 0.107 120.363 120.200 0.094 0.000 2.077 314 E HA -0.172 4.178 4.350 0.000 0.000 0.193 314 E C 2.141 178.752 176.600 0.017 0.000 0.989 314 E CA 1.121 57.598 56.400 0.128 0.000 0.800 314 E CB -0.130 29.744 29.700 0.291 0.000 0.746 314 E HN 0.142 nan 8.360 nan 0.000 0.452 315 S N 1.009 116.707 115.700 -0.005 0.000 2.356 315 S HA -0.249 4.221 4.470 0.000 0.000 0.223 315 S C 1.900 176.406 174.600 -0.157 0.000 1.032 315 S CA 1.862 59.949 58.200 -0.188 0.000 1.005 315 S CB -0.297 62.861 63.200 -0.070 0.000 0.867 315 S HN 0.235 nan 8.310 nan 0.000 0.449 316 N N 0.388 119.046 118.700 -0.071 0.000 2.166 316 N HA -0.080 4.660 4.740 0.000 0.000 0.186 316 N C 1.726 177.201 175.510 -0.058 0.000 1.019 316 N CA 1.377 54.392 53.050 -0.059 0.000 0.856 316 N CB -0.470 37.998 38.487 -0.032 0.000 0.993 316 N HN 0.403 nan 8.380 nan 0.000 0.426 317 L N -0.209 120.988 121.223 -0.044 0.000 2.046 317 L HA -0.042 4.298 4.340 0.000 0.000 0.208 317 L C 1.908 178.756 176.870 -0.036 0.000 1.077 317 L CA 1.317 56.139 54.840 -0.029 0.000 0.747 317 L CB -0.404 41.656 42.059 0.001 0.000 0.896 317 L HN 0.077 nan 8.230 nan 0.000 0.432 318 V N -0.829 119.034 119.914 -0.084 0.000 2.407 318 V HA -0.149 3.971 4.120 0.000 0.000 0.245 318 V C 1.391 177.452 176.094 -0.055 0.000 1.041 318 V CA 0.872 63.124 62.300 -0.080 0.000 1.040 318 V CB -0.683 30.981 31.823 -0.264 0.000 0.671 318 V HN 0.347 nan 8.190 nan 0.000 0.455 319 K N 0.836 121.165 120.400 -0.117 0.000 2.453 319 K HA 0.223 4.543 4.320 0.000 0.000 0.280 319 K C 1.070 177.645 176.600 -0.043 0.000 1.045 319 K CA 0.892 57.133 56.287 -0.077 0.000 1.059 319 K CB 0.024 32.461 32.500 -0.105 0.000 0.901 319 K HN 0.494 nan 8.250 nan 0.000 0.475 320 G N 2.691 111.488 108.800 -0.005 0.000 2.148 320 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 320 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 320 G C 0.172 174.975 174.900 -0.161 0.000 0.981 320 G CA 0.531 45.540 45.100 -0.151 0.000 0.670 320 G HN 0.804 nan 8.290 nan 0.000 0.528 321 S N -0.038 115.711 115.700 0.081 0.000 3.544 321 S HA 0.559 5.029 4.470 0.000 0.000 0.227 321 S C 0.070 174.863 174.600 0.320 0.000 1.387 321 S CA 0.340 58.626 58.200 0.144 0.000 1.182 321 S CB -0.850 62.453 63.200 0.170 0.000 1.243 321 S HN 1.774 nan 8.310 nan 0.000 0.467 322 Y N -2.892 117.464 120.300 0.093 0.000 2.565 322 Y HA 0.574 5.124 4.550 0.000 0.000 0.330 322 Y C -0.486 175.459 175.900 0.074 0.000 1.150 322 Y CA -1.360 56.780 58.100 0.066 0.000 1.055 322 Y CB 0.262 38.752 38.460 0.050 0.000 1.337 322 Y HN -0.011 nan 8.280 nan 0.000 0.457 323 D N 1.848 122.347 120.400 0.165 0.000 2.338 323 D HA 0.121 4.761 4.640 0.000 0.000 0.208 323 D C -0.113 176.484 176.300 0.495 0.000 0.997 323 D CA 1.397 55.543 54.000 0.244 0.000 0.880 323 D CB 0.581 41.568 40.800 0.312 0.000 0.980 323 D HN 0.474 nan 8.370 nan 0.000 0.509 324 F N -1.079 119.135 119.950 0.441 0.000 2.745 324 F HA 0.541 5.068 4.527 0.000 0.000 0.316 324 F C -2.009 174.001 175.800 0.350 0.000 1.155 324 F CA -1.407 56.851 58.000 0.430 0.000 0.937 324 F CB 0.970 40.245 39.000 0.458 0.000 1.361 324 F HN -0.398 nan 8.300 nan 0.000 0.472 325 L N 1.648 123.066 121.223 0.325 0.000 2.346 325 L HA 0.731 5.072 4.340 0.000 0.000 0.276 325 L C 0.089 177.134 176.870 0.293 0.000 1.006 325 L CA -1.123 53.753 54.840 0.060 0.000 0.817 325 L CB 1.995 44.027 42.059 -0.045 0.000 1.272 325 L HN 1.020 nan 8.230 nan 0.000 0.421 326 G N 4.064 112.963 108.800 0.165 0.000 2.327 326 G HA2 0.576 4.536 3.960 0.000 0.000 0.302 326 G HA3 0.576 4.536 3.960 0.000 0.000 0.302 326 G C -0.615 174.299 174.900 0.022 0.000 1.113 326 G CA -0.376 44.851 45.100 0.211 0.000 0.921 326 G HN 0.388 nan 8.290 nan 0.000 0.425 327 L N 3.097 124.311 121.223 -0.014 0.000 2.280 327 L HA 0.316 4.656 4.340 0.000 0.000 0.287 327 L C -0.520 176.318 176.870 -0.053 0.000 1.023 327 L CA -1.098 53.683 54.840 -0.098 0.000 0.819 327 L CB 1.392 43.318 42.059 -0.222 0.000 1.212 327 L HN 0.366 nan 8.230 nan 0.000 0.420 328 N N 2.446 121.118 118.700 -0.046 0.000 2.518 328 N HA 0.378 5.118 4.740 0.000 0.000 0.283 328 N C -1.173 174.321 175.510 -0.027 0.000 1.119 328 N CA -0.111 52.893 53.050 -0.078 0.000 0.983 328 N CB 1.270 39.730 38.487 -0.046 0.000 1.139 328 N HN 0.387 nan 8.380 nan 0.000 0.465 329 Y N 1.316 121.439 120.300 -0.295 0.000 2.401 329 Y HA 0.316 4.866 4.550 0.000 0.000 0.330 329 Y C -1.042 174.598 175.900 -0.433 0.000 1.071 329 Y CA -0.563 57.407 58.100 -0.216 0.000 1.049 329 Y CB 0.630 39.038 38.460 -0.088 0.000 1.239 329 Y HN 0.597 nan 8.280 nan 0.000 0.437 330 Y N 4.542 124.188 120.300 -1.090 0.000 2.736 330 Y HA 0.366 4.916 4.550 0.000 0.000 0.272 330 Y C -0.463 174.897 175.900 -0.899 0.000 1.118 330 Y CA 0.227 57.858 58.100 -0.782 0.000 1.248 330 Y CB 0.833 38.980 38.460 -0.522 0.000 1.437 330 Y HN 0.462 nan 8.280 nan 0.000 0.481 331 F N -2.802 116.676 119.950 -0.787 0.000 2.831 331 F HA 0.774 5.301 4.527 0.000 0.000 0.318 331 F C -1.035 174.719 175.800 -0.078 0.000 1.174 331 F CA -1.567 56.261 58.000 -0.287 0.000 0.918 331 F CB 1.059 39.884 39.000 -0.291 0.000 1.364 331 F HN -0.410 nan 8.300 nan 0.000 0.475 332 T N 0.578 115.416 114.554 0.475 0.000 2.907 332 T HA 0.613 4.963 4.350 0.000 0.000 0.292 332 T C -1.269 173.486 174.700 0.091 0.000 1.043 332 T CA -0.669 61.540 62.100 0.183 0.000 1.003 332 T CB 2.073 71.088 68.868 0.246 0.000 1.084 332 T HN 0.640 nan 8.240 nan 0.000 0.483 333 Q N 0.549 120.241 119.800 -0.179 0.000 2.413 333 Q HA 0.509 4.849 4.340 0.000 0.000 0.276 333 Q C -1.408 174.468 176.000 -0.206 0.000 1.099 333 Q CA -0.911 54.767 55.803 -0.209 0.000 0.814 333 Q CB 2.058 30.753 28.738 -0.071 0.000 1.379 333 Q HN 0.573 nan 8.270 nan 0.000 0.436 334 Y N 0.368 120.630 120.300 -0.063 0.000 2.309 334 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 334 Y C 0.145 176.047 175.900 0.004 0.000 1.172 334 Y CA -0.457 57.646 58.100 0.004 0.000 1.280 334 Y CB 1.138 39.643 38.460 0.075 0.000 1.234 334 Y HN 0.585 nan 8.280 nan 0.000 0.512 335 A N 3.727 126.660 122.820 0.188 0.000 2.355 335 A HA 0.714 5.034 4.320 0.000 0.000 0.317 335 A C -0.987 176.619 177.584 0.036 0.000 1.094 335 A CA -0.767 51.292 52.037 0.037 0.000 0.764 335 A CB 1.116 20.085 19.000 -0.050 0.000 1.230 335 A HN 0.759 nan 8.150 nan 0.000 0.448 336 Q N 1.806 121.556 119.800 -0.084 0.000 2.484 336 Q HA 0.726 5.066 4.340 0.000 0.000 0.285 336 Q C -2.968 172.966 176.000 -0.111 0.000 1.097 336 Q CA -2.344 53.397 55.803 -0.104 0.000 0.802 336 Q CB 2.361 30.894 28.738 -0.342 0.000 1.444 336 Q HN 0.395 nan 8.270 nan 0.000 0.429 337 P HA 0.023 nan 4.420 nan 0.000 0.269 337 P C -0.814 176.419 177.300 -0.113 0.000 1.215 337 P CA 0.109 63.160 63.100 -0.081 0.000 0.780 337 P CB 0.960 32.626 31.700 -0.057 0.000 0.898 338 S N 0.618 116.253 115.700 -0.109 0.000 2.537 338 S HA 0.678 5.148 4.470 0.000 0.000 0.270 338 S C -3.148 171.397 174.600 -0.090 0.000 1.142 338 S CA -1.582 56.556 58.200 -0.104 0.000 0.870 338 S CB 0.804 63.938 63.200 -0.109 0.000 1.112 338 S HN 0.133 nan 8.310 nan 0.000 0.466 339 P HA 0.355 nan 4.420 nan 0.000 0.270 339 P C -0.925 176.348 177.300 -0.046 0.000 1.223 339 P CA -0.271 62.794 63.100 -0.059 0.000 0.785 339 P CB 0.215 31.887 31.700 -0.047 0.000 0.923 340 N N 1.600 120.281 118.700 -0.032 0.000 2.776 340 N HA 0.239 4.979 4.740 0.000 0.000 0.245 340 N C -2.533 172.991 175.510 0.024 0.000 1.121 340 N CA -2.242 50.817 53.050 0.014 0.000 0.852 340 N CB 0.296 38.778 38.487 -0.008 0.000 1.142 340 N HN 0.141 nan 8.380 nan 0.000 0.514 341 P HA 0.069 nan 4.420 nan 0.000 0.247 341 P C 1.167 178.425 177.300 -0.071 0.000 1.756 341 P CA -0.381 62.726 63.100 0.011 0.000 1.117 341 P CB 0.394 32.113 31.700 0.031 0.000 1.869 342 V N 0.211 119.952 119.914 -0.288 0.000 2.594 342 V HA -0.181 3.939 4.120 0.000 0.000 0.253 342 V C 1.555 177.423 176.094 -0.377 0.000 1.069 342 V CA 1.477 63.372 62.300 -0.675 0.000 1.082 342 V CB -1.291 30.256 31.823 -0.461 0.000 0.680 342 V HN 0.183 nan 8.190 nan 0.000 0.469 343 N N 0.726 119.317 118.700 -0.183 0.000 2.463 343 N HA 0.060 4.800 4.740 0.000 0.000 0.181 343 N C 1.075 176.553 175.510 -0.054 0.000 1.078 343 N CA 0.917 53.905 53.050 -0.103 0.000 0.902 343 N CB 0.025 38.469 38.487 -0.072 0.000 0.970 343 N HN 0.581 nan 8.380 nan 0.000 0.451 344 S N 0.445 116.130 115.700 -0.025 0.000 2.562 344 S HA 0.051 4.521 4.470 0.000 0.000 0.281 344 S C 1.646 176.267 174.600 0.034 0.000 1.333 344 S CA -0.241 57.967 58.200 0.014 0.000 1.052 344 S CB 0.695 63.920 63.200 0.042 0.000 0.884 344 S HN 0.453 nan 8.310 nan 0.000 0.506 345 T N 1.469 116.035 114.554 0.020 0.000 2.962 345 T HA -0.127 4.223 4.350 0.000 0.000 0.270 345 T C 1.057 175.776 174.700 0.033 0.000 1.088 345 T CA 1.230 63.342 62.100 0.021 0.000 1.127 345 T CB -0.555 68.318 68.868 0.008 0.000 0.883 345 T HN 0.735 nan 8.240 nan 0.000 0.493 346 N N 0.781 119.502 118.700 0.036 0.000 2.295 346 N HA -0.031 4.709 4.740 0.000 0.000 0.221 346 N C 0.135 175.670 175.510 0.041 0.000 1.129 346 N CA -0.520 52.544 53.050 0.023 0.000 0.836 346 N CB -1.037 37.453 38.487 0.005 0.000 1.040 346 N HN 0.620 nan 8.380 nan 0.000 0.494 347 H N 0.893 119.949 119.070 -0.024 0.000 2.897 347 H HA 0.103 4.659 4.556 0.000 0.000 0.347 347 H C -0.435 174.879 175.328 -0.022 0.000 1.068 347 H CA 0.770 56.803 56.048 -0.025 0.000 1.426 347 H CB 0.828 30.577 29.762 -0.023 0.000 1.410 347 H HN 0.364 nan 8.280 nan 0.000 0.597 348 T N 0.777 114.938 114.554 -0.655 0.000 2.916 348 T HA 0.536 4.886 4.350 0.000 0.000 0.292 348 T C 1.157 175.490 174.700 -0.612 0.000 1.055 348 T CA -0.417 61.410 62.100 -0.455 0.000 1.009 348 T CB 1.634 70.354 68.868 -0.246 0.000 1.118 348 T HN 0.597 nan 8.240 nan 0.000 0.497 349 A N 1.420 124.067 122.820 -0.287 0.000 1.986 349 A HA -0.045 4.275 4.320 0.000 0.000 0.220 349 A C 2.097 179.558 177.584 -0.204 0.000 1.171 349 A CA 1.802 53.722 52.037 -0.194 0.000 0.640 349 A CB -1.063 17.655 19.000 -0.470 0.000 0.811 349 A HN 0.819 nan 8.150 nan 0.000 0.451 350 M N -0.969 118.514 119.600 -0.196 0.000 2.374 350 M HA 0.033 4.513 4.480 0.000 0.000 0.264 350 M C 1.957 178.162 176.300 -0.160 0.000 1.067 350 M CA 1.148 56.387 55.300 -0.101 0.000 1.103 350 M CB -0.602 31.989 32.600 -0.015 0.000 1.402 350 M HN 0.363 nan 8.290 nan 0.000 0.444 351 M N -0.503 118.954 119.600 -0.238 0.000 2.492 351 M HA -0.117 4.363 4.480 0.000 0.000 0.262 351 M C 0.973 177.165 176.300 -0.180 0.000 1.090 351 M CA 0.724 55.904 55.300 -0.200 0.000 1.110 351 M CB -0.347 32.126 32.600 -0.212 0.000 1.407 351 M HN 0.150 nan 8.290 nan 0.000 0.470 352 D N 1.053 121.339 120.400 -0.189 0.000 2.218 352 D HA -0.082 4.558 4.640 0.000 0.000 0.204 352 D C 1.901 177.732 176.300 -0.781 0.000 0.976 352 D CA 1.219 55.084 54.000 -0.225 0.000 0.853 352 D CB 0.023 40.837 40.800 0.025 0.000 0.939 352 D HN 0.360 nan 8.370 nan 0.000 0.481 353 A N 0.326 122.481 122.820 -1.108 0.000 2.172 353 A HA 0.204 4.524 4.320 0.000 0.000 0.216 353 A C 1.803 179.039 177.584 -0.581 0.000 1.154 353 A CA 1.263 52.490 52.037 -1.350 0.000 0.701 353 A CB -0.486 18.021 19.000 -0.821 0.000 0.789 353 A HN 0.262 nan 8.150 nan 0.000 0.465 354 G N -1.992 106.585 108.800 -0.371 0.000 2.273 354 G HA2 0.155 4.115 3.960 0.000 0.000 0.280 354 G HA3 0.155 4.115 3.960 0.000 0.000 0.280 354 G C 0.135 174.927 174.900 -0.180 0.000 1.047 354 G CA 0.572 45.545 45.100 -0.212 0.000 0.869 354 G HN 1.772 nan 8.290 nan 0.000 0.502 355 A N -0.696 122.007 122.820 -0.195 0.000 2.449 355 A HA 0.852 5.172 4.320 0.000 0.000 0.302 355 A C -0.232 177.267 177.584 -0.142 0.000 1.048 355 A CA -0.094 51.844 52.037 -0.166 0.000 0.708 355 A CB 1.542 20.424 19.000 -0.197 0.000 1.274 355 A HN 0.773 nan 8.150 nan 0.000 0.410 356 K N 2.299 122.615 120.400 -0.140 0.000 2.182 356 K HA 0.742 5.062 4.320 0.000 0.000 0.262 356 K C -1.569 174.951 176.600 -0.134 0.000 0.957 356 K CA -0.486 55.721 56.287 -0.133 0.000 0.842 356 K CB 0.905 33.308 32.500 -0.161 0.000 1.099 356 K HN 0.662 nan 8.250 nan 0.000 0.438 357 L N 3.669 124.832 121.223 -0.100 0.000 2.322 357 L HA 0.501 4.841 4.340 0.000 0.000 0.281 357 L C -0.037 176.735 176.870 -0.164 0.000 1.014 357 L CA -0.687 54.094 54.840 -0.099 0.000 0.815 357 L CB 1.933 43.965 42.059 -0.044 0.000 1.247 357 L HN 0.905 nan 8.230 nan 0.000 0.421 358 T N -2.332 112.105 114.554 -0.195 0.000 2.838 358 T HA 0.468 4.818 4.350 0.000 0.000 0.292 358 T C -0.130 174.338 174.700 -0.387 0.000 1.113 358 T CA -0.482 61.494 62.100 -0.206 0.000 1.008 358 T CB 1.303 70.175 68.868 0.006 0.000 1.259 358 T HN 0.335 nan 8.240 nan 0.000 0.520 359 Y N -0.605 119.851 120.300 0.260 0.000 2.481 359 Y HA 0.559 5.109 4.550 0.000 0.000 0.247 359 Y C 0.372 176.428 175.900 0.260 0.000 1.151 359 Y CA -0.688 57.587 58.100 0.291 0.000 1.238 359 Y CB 0.340 39.058 38.460 0.430 0.000 1.179 359 Y HN 0.401 nan 8.280 nan 0.000 0.524 360 I N 1.370 122.031 120.570 0.151 0.000 2.509 360 I HA 0.255 4.425 4.170 0.000 0.000 0.293 360 I C -0.480 175.510 176.117 -0.212 0.000 1.020 360 I CA -1.176 59.944 61.300 -0.301 0.000 1.088 360 I CB 1.634 39.158 38.000 -0.793 0.000 1.267 360 I HN 0.043 nan 8.210 nan 0.000 0.430 361 N N 4.619 122.958 118.700 -0.601 0.000 2.538 361 N HA 0.364 5.104 4.740 0.000 0.000 0.292 361 N C 0.729 175.692 175.510 -0.912 0.000 1.262 361 N CA -0.401 52.050 53.050 -0.999 0.000 0.976 361 N CB 0.738 38.377 38.487 -1.413 0.000 1.161 361 N HN 0.612 nan 8.380 nan 0.000 0.598 362 A N -0.538 121.473 122.820 -1.348 0.000 2.067 362 A HA -0.034 4.286 4.320 0.000 0.000 0.219 362 A C 1.582 178.897 177.584 -0.449 0.000 1.158 362 A CA 1.245 52.668 52.037 -1.023 0.000 0.661 362 A CB -0.807 17.656 19.000 -0.895 0.000 0.801 362 A HN 0.651 nan 8.150 nan 0.000 0.452 363 S N -1.668 113.804 115.700 -0.379 0.000 2.605 363 S HA 0.390 4.860 4.470 0.000 0.000 0.217 363 S C 1.288 175.793 174.600 -0.159 0.000 0.958 363 S CA 0.664 58.737 58.200 -0.213 0.000 0.919 363 S CB 0.209 63.299 63.200 -0.184 0.000 0.780 363 S HN 1.512 nan 8.310 nan 0.000 0.507 364 G N 1.721 110.395 108.800 -0.210 0.000 2.176 364 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 364 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 364 G C -0.027 174.773 174.900 -0.166 0.000 0.986 364 G CA -0.185 44.810 45.100 -0.174 0.000 0.643 364 G HN 0.636 nan 8.290 nan 0.000 0.522 365 H N 0.025 118.949 119.070 -0.244 0.000 2.690 365 H HA 0.434 4.990 4.556 0.000 0.000 0.314 365 H C -0.384 174.853 175.328 -0.152 0.000 1.069 365 H CA -0.261 55.707 56.048 -0.134 0.000 1.436 365 H CB 0.298 30.005 29.762 -0.092 0.000 1.462 365 H HN 0.190 nan 8.280 nan 0.000 0.511 366 Y N 5.007 125.015 120.300 -0.486 0.000 2.319 366 Y HA -0.022 4.528 4.550 0.000 0.000 0.328 366 Y C 1.708 177.279 175.900 -0.549 0.000 1.133 366 Y CA 0.003 57.837 58.100 -0.443 0.000 1.265 366 Y CB 0.800 38.898 38.460 -0.603 0.000 1.218 366 Y HN 0.657 nan 8.280 nan 0.000 0.508 367 I N 1.345 121.945 120.570 0.051 0.000 2.454 367 I HA -0.074 4.096 4.170 0.000 0.000 0.254 367 I C 1.023 177.255 176.117 0.192 0.000 1.156 367 I CA 1.605 62.978 61.300 0.121 0.000 1.433 367 I CB -0.148 37.851 38.000 -0.001 0.000 1.082 367 I HN 0.801 nan 8.210 nan 0.000 0.432 368 G N -0.961 107.934 108.800 0.158 0.000 2.427 368 G HA2 0.296 4.256 3.960 0.000 0.000 0.306 368 G HA3 0.296 4.256 3.960 0.000 0.000 0.306 368 G C -3.055 171.895 174.900 0.084 0.000 1.280 368 G CA -0.758 44.424 45.100 0.136 0.000 0.837 368 G HN -0.187 nan 8.290 nan 0.000 0.482 369 P HA 0.385 nan 4.420 nan 0.000 0.272 369 P C -0.014 177.324 177.300 0.063 0.000 1.240 369 P CA -0.585 62.465 63.100 -0.083 0.000 0.791 369 P CB 0.582 32.158 31.700 -0.207 0.000 0.978 370 L N 2.023 123.343 121.223 0.161 0.000 2.540 370 L HA 0.060 4.400 4.340 0.000 0.000 0.276 370 L C 0.632 177.617 176.870 0.192 0.000 1.212 370 L CA 0.723 55.524 54.840 -0.066 0.000 0.893 370 L CB -0.550 41.461 42.059 -0.080 0.000 1.138 370 L HN 0.322 nan 8.230 nan 0.000 0.491 371 F N 2.785 122.673 119.950 -0.103 0.000 2.490 371 F HA 0.335 4.862 4.527 0.000 0.000 0.280 371 F C 0.580 176.281 175.800 -0.164 0.000 1.030 371 F CA 0.337 58.359 58.000 0.037 0.000 1.367 371 F CB 0.398 39.438 39.000 0.066 0.000 1.131 371 F HN 0.613 nan 8.300 nan 0.000 0.632 372 E N 1.296 121.329 120.200 -0.279 0.000 2.307 372 E HA 0.216 4.566 4.350 0.000 0.000 0.280 372 E C -1.571 174.869 176.600 -0.266 0.000 0.900 372 E CA -0.789 55.419 56.400 -0.321 0.000 0.790 372 E CB 1.434 31.005 29.700 -0.215 0.000 1.261 372 E HN -0.133 nan 8.360 nan 0.000 0.405 373 K N 2.756 123.026 120.400 -0.216 0.000 2.249 373 K HA 0.138 4.458 4.320 0.000 0.000 0.280 373 K C -0.920 175.622 176.600 -0.098 0.000 1.033 373 K CA -0.212 55.981 56.287 -0.155 0.000 0.946 373 K CB 0.957 33.387 32.500 -0.116 0.000 1.005 373 K HN 0.392 nan 8.250 nan 0.000 0.469 374 D N 4.312 124.675 120.400 -0.060 0.000 2.427 374 D HA 0.153 4.793 4.640 0.000 0.000 0.226 374 D C 0.010 176.309 176.300 -0.002 0.000 1.076 374 D CA -0.240 53.750 54.000 -0.017 0.000 0.849 374 D CB 0.854 41.658 40.800 0.007 0.000 1.052 374 D HN 0.446 nan 8.370 nan 0.000 0.515 375 K N 2.265 122.664 120.400 -0.002 0.000 2.211 375 K HA -0.040 4.280 4.320 0.000 0.000 0.203 375 K C 1.488 178.099 176.600 0.018 0.000 1.050 375 K CA 0.627 56.917 56.287 0.006 0.000 0.945 375 K CB 0.129 32.632 32.500 0.005 0.000 0.732 375 K HN 0.470 nan 8.250 nan 0.000 0.451 376 A N 1.184 124.019 122.820 0.025 0.000 1.970 376 A HA -0.070 4.250 4.320 0.000 0.000 0.216 376 A C -0.089 177.516 177.584 0.035 0.000 1.170 376 A CA 1.015 53.070 52.037 0.031 0.000 0.645 376 A CB 0.189 19.211 19.000 0.036 0.000 0.816 376 A HN 0.116 nan 8.150 nan 0.000 0.447 377 D N -1.608 118.816 120.400 0.040 0.000 2.479 377 D HA 0.379 5.019 4.640 0.000 0.000 0.246 377 D C -0.007 176.327 176.300 0.056 0.000 1.336 377 D CA -0.220 53.810 54.000 0.050 0.000 0.967 377 D CB 1.489 42.324 40.800 0.059 0.000 1.275 377 D HN -0.033 nan 8.370 nan 0.000 0.577 378 S N -0.112 115.623 115.700 0.058 0.000 2.522 378 S HA -0.090 4.380 4.470 0.000 0.000 0.227 378 S C 1.959 176.629 174.600 0.117 0.000 0.986 378 S CA 0.796 59.036 58.200 0.066 0.000 0.929 378 S CB 0.032 63.264 63.200 0.053 0.000 0.769 378 S HN 0.663 nan 8.310 nan 0.000 0.529 379 T N -0.382 114.248 114.554 0.126 0.000 3.113 379 T HA 0.008 4.358 4.350 0.000 0.000 0.263 379 T C 0.448 175.278 174.700 0.217 0.000 1.143 379 T CA 0.723 62.933 62.100 0.183 0.000 1.090 379 T CB -0.216 68.739 68.868 0.146 0.000 0.922 379 T HN 0.112 nan 8.240 nan 0.000 0.521 380 D N 1.132 121.632 120.400 0.167 0.000 2.363 380 D HA 0.188 4.828 4.640 0.000 0.000 0.214 380 D C 0.042 176.418 176.300 0.128 0.000 1.093 380 D CA -0.271 53.831 54.000 0.170 0.000 0.837 380 D CB -0.274 40.596 40.800 0.118 0.000 0.948 380 D HN 0.303 nan 8.370 nan 0.000 0.507 381 N N 0.785 119.551 118.700 0.109 0.000 2.395 381 N HA 0.059 4.799 4.740 0.000 0.000 0.246 381 N C 0.247 175.610 175.510 -0.244 0.000 1.246 381 N CA 0.329 53.327 53.050 -0.087 0.000 0.879 381 N CB 0.940 39.326 38.487 -0.168 0.000 1.098 381 N HN 0.127 nan 8.380 nan 0.000 0.444 382 I N 1.864 122.099 120.570 -0.558 0.000 2.437 382 I HA 0.267 4.437 4.170 0.000 0.000 0.298 382 I C -0.567 174.989 176.117 -0.935 0.000 0.984 382 I CA -0.632 60.066 61.300 -1.004 0.000 1.214 382 I CB 0.651 38.203 38.000 -0.746 0.000 1.365 382 I HN 0.306 nan 8.210 nan 0.000 0.469 383 Y N 4.245 124.199 120.300 -0.578 0.000 2.485 383 Y HA 0.446 4.996 4.550 0.000 0.000 0.345 383 Y C -0.140 175.843 175.900 0.139 0.000 0.998 383 Y CA -0.873 57.197 58.100 -0.050 0.000 1.059 383 Y CB 1.485 39.987 38.460 0.069 0.000 1.234 383 Y HN 0.438 nan 8.280 nan 0.000 0.461 384 Y N -0.417 120.119 120.300 0.393 0.000 2.545 384 Y HA 0.724 5.274 4.550 0.000 0.000 0.324 384 Y C -1.461 174.757 175.900 0.530 0.000 1.220 384 Y CA -2.090 56.286 58.100 0.461 0.000 1.290 384 Y CB 1.173 40.027 38.460 0.657 0.000 1.355 384 Y HN 0.539 nan 8.280 nan 0.000 0.516 385 Y N 2.156 122.816 120.300 0.599 0.000 2.347 385 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 385 Y C -2.653 173.383 175.900 0.228 0.000 1.152 385 Y CA -3.103 55.196 58.100 0.332 0.000 1.321 385 Y CB 1.481 40.102 38.460 0.268 0.000 1.137 385 Y HN 0.379 nan 8.280 nan 0.000 0.486 386 P HA -0.203 nan 4.420 nan 0.000 0.216 386 P C 1.326 178.031 177.300 -0.991 0.000 1.150 386 P CA 1.770 64.475 63.100 -0.657 0.000 0.843 386 P CB 0.357 31.862 31.700 -0.325 0.000 0.787 387 K N -0.237 119.217 120.400 -1.577 0.000 2.280 387 K HA -0.070 4.250 4.320 0.000 0.000 0.202 387 K C 2.121 178.105 176.600 -1.028 0.000 1.047 387 K CA 1.312 56.437 56.287 -1.937 0.000 0.942 387 K CB -0.924 30.610 32.500 -1.610 0.000 0.739 387 K HN 0.072 nan 8.250 nan 0.000 0.457 388 G N 1.449 109.835 108.800 -0.690 0.000 2.450 388 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 388 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 388 G C 1.411 175.952 174.900 -0.599 0.000 1.130 388 G CA 0.750 45.771 45.100 -0.130 0.000 0.760 388 G HN 0.391 nan 8.290 nan 0.000 0.557 389 I N -1.024 119.079 120.570 -0.779 0.000 2.315 389 I HA -0.129 4.041 4.170 0.000 0.000 0.248 389 I C 2.388 178.310 176.117 -0.325 0.000 1.117 389 I CA 1.102 61.975 61.300 -0.711 0.000 1.404 389 I CB -0.042 37.747 38.000 -0.351 0.000 1.071 389 I HN 0.296 nan 8.210 nan 0.000 0.419 390 Y N 1.139 121.212 120.300 -0.378 0.000 2.145 390 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 390 Y C 2.686 178.387 175.900 -0.333 0.000 1.145 390 Y CA 1.970 59.927 58.100 -0.239 0.000 1.148 390 Y CB -0.528 37.839 38.460 -0.155 0.000 0.981 390 Y HN 0.132 nan 8.280 nan 0.000 0.507 391 S N -0.596 114.950 115.700 -0.257 0.000 2.370 391 S HA -0.200 4.270 4.470 0.000 0.000 0.226 391 S C 2.163 176.266 174.600 -0.829 0.000 1.033 391 S CA 1.470 59.231 58.200 -0.732 0.000 1.011 391 S CB -0.784 61.537 63.200 -1.464 0.000 0.852 391 S HN 0.330 nan 8.310 nan 0.000 0.457 392 V N 2.227 121.834 119.914 -0.511 0.000 2.295 392 V HA -0.181 3.939 4.120 0.000 0.000 0.246 392 V C 2.401 178.577 176.094 0.137 0.000 1.049 392 V CA 1.483 63.761 62.300 -0.036 0.000 1.024 392 V CB -0.552 31.298 31.823 0.046 0.000 0.648 392 V HN 0.446 nan 8.190 nan 0.000 0.447 393 M N -0.244 119.321 119.600 -0.057 0.000 2.132 393 M HA -0.149 4.331 4.480 0.000 0.000 0.263 393 M C 2.065 178.377 176.300 0.020 0.000 1.065 393 M CA 1.925 57.224 55.300 -0.003 0.000 1.122 393 M CB -1.492 31.053 32.600 -0.092 0.000 1.365 393 M HN 0.476 nan 8.290 nan 0.000 0.411 394 D N -0.356 119.971 120.400 -0.121 0.000 2.104 394 D HA -0.243 4.397 4.640 0.000 0.000 0.194 394 D C 1.994 178.320 176.300 0.042 0.000 0.994 394 D CA 1.407 55.346 54.000 -0.101 0.000 0.830 394 D CB -0.210 40.481 40.800 -0.182 0.000 0.959 394 D HN 0.335 nan 8.370 nan 0.000 0.452 395 Y N -0.325 119.948 120.300 -0.045 0.000 2.145 395 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 395 Y C 1.931 177.870 175.900 0.065 0.000 1.145 395 Y CA 1.611 59.736 58.100 0.042 0.000 1.148 395 Y CB -0.654 37.912 38.460 0.176 0.000 0.981 395 Y HN -0.007 nan 8.280 nan 0.000 0.507 396 F N 0.701 120.739 119.950 0.147 0.000 2.126 396 F HA -0.209 4.318 4.527 0.000 0.000 0.299 396 F C 2.591 178.411 175.800 0.034 0.000 1.096 396 F CA 2.186 60.283 58.000 0.161 0.000 1.255 396 F CB -0.651 38.492 39.000 0.239 0.000 0.997 396 F HN -0.002 nan 8.300 nan 0.000 0.479 397 K N 0.111 120.614 120.400 0.171 0.000 2.057 397 K HA -0.191 4.129 4.320 0.000 0.000 0.207 397 K C 1.823 178.396 176.600 -0.046 0.000 1.049 397 K CA 1.788 58.121 56.287 0.076 0.000 0.931 397 K CB -0.107 32.421 32.500 0.046 0.000 0.714 397 K HN 0.139 nan 8.250 nan 0.000 0.440 398 N N 0.659 119.283 118.700 -0.127 0.000 2.250 398 N HA -0.111 4.629 4.740 0.000 0.000 0.181 398 N C 1.578 176.852 175.510 -0.394 0.000 1.017 398 N CA 1.097 54.025 53.050 -0.203 0.000 0.866 398 N CB -0.033 38.364 38.487 -0.150 0.000 0.985 398 N HN 0.150 nan 8.380 nan 0.000 0.429 399 K N -0.332 119.682 120.400 -0.644 0.000 2.211 399 K HA 0.084 4.404 4.320 0.000 0.000 0.201 399 K C -0.034 175.970 176.600 -0.994 0.000 1.052 399 K CA 0.834 56.521 56.287 -1.001 0.000 0.973 399 K CB 0.099 31.559 32.500 -1.733 0.000 0.766 399 K HN 0.069 nan 8.250 nan 0.000 0.466 400 Y N -0.170 119.901 120.300 -0.382 0.000 2.736 400 Y HA 0.255 4.805 4.550 0.000 0.000 0.293 400 Y C -1.076 174.882 175.900 0.097 0.000 1.062 400 Y CA -1.292 56.722 58.100 -0.143 0.000 1.247 400 Y CB -0.368 38.045 38.460 -0.078 0.000 1.200 400 Y HN 0.012 nan 8.280 nan 0.000 0.552 401 Y N -0.870 119.514 120.300 0.141 0.000 3.305 401 Y HA -0.326 4.224 4.550 0.000 0.000 0.209 401 Y C 0.729 176.730 175.900 0.169 0.000 1.354 401 Y CA 0.261 58.447 58.100 0.144 0.000 1.392 401 Y CB -2.243 36.320 38.460 0.171 0.000 1.446 401 Y HN 0.499 nan 8.280 nan 0.000 0.553 402 N N -0.800 118.022 118.700 0.203 0.000 2.667 402 N HA -0.138 4.602 4.740 0.000 0.000 0.263 402 N C -2.424 173.231 175.510 0.241 0.000 1.038 402 N CA 0.779 53.941 53.050 0.185 0.000 0.749 402 N CB 0.208 38.780 38.487 0.142 0.000 0.892 402 N HN 0.466 nan 8.380 nan 0.000 0.546 403 P HA 0.175 nan 4.420 nan 0.000 0.276 403 P C -0.088 177.365 177.300 0.255 0.000 1.252 403 P CA -0.739 62.570 63.100 0.348 0.000 0.802 403 P CB 0.730 32.663 31.700 0.389 0.000 1.035 404 L N 2.141 123.536 121.223 0.287 0.000 2.360 404 L HA 0.337 4.677 4.340 0.000 0.000 0.276 404 L C -0.463 176.548 176.870 0.234 0.000 1.121 404 L CA 0.150 55.121 54.840 0.217 0.000 0.845 404 L CB -0.640 41.586 42.059 0.278 0.000 1.143 404 L HN 0.216 nan 8.230 nan 0.000 0.452 405 I N 5.236 125.822 120.570 0.027 0.000 2.608 405 I HA 0.357 4.527 4.170 0.000 0.000 0.295 405 I C -1.286 174.654 176.117 -0.295 0.000 1.049 405 I CA -0.622 60.690 61.300 0.020 0.000 1.063 405 I CB 1.849 39.839 38.000 -0.017 0.000 1.248 405 I HN 0.469 nan 8.210 nan 0.000 0.424 406 Y N 4.093 124.424 120.300 0.052 0.000 2.376 406 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 406 Y C -0.141 175.703 175.900 -0.092 0.000 0.965 406 Y CA -0.964 57.063 58.100 -0.121 0.000 1.078 406 Y CB 1.918 40.224 38.460 -0.257 0.000 1.193 406 Y HN 0.106 nan 8.280 nan 0.000 0.452 407 V N 3.355 123.271 119.914 0.004 0.000 2.405 407 V HA 0.045 4.165 4.120 0.000 0.000 0.264 407 V C 0.738 176.754 176.094 -0.129 0.000 1.048 407 V CA 0.368 62.659 62.300 -0.015 0.000 0.966 407 V CB 0.366 32.250 31.823 0.101 0.000 1.015 407 V HN 1.050 nan 8.190 nan 0.000 0.477 408 T N 1.193 115.689 114.554 -0.097 0.000 3.060 408 T HA 0.300 4.650 4.350 0.000 0.000 0.249 408 T C 0.333 174.977 174.700 -0.094 0.000 1.079 408 T CA -0.003 62.028 62.100 -0.114 0.000 1.013 408 T CB 0.214 69.067 68.868 -0.024 0.000 0.975 408 T HN 0.673 nan 8.240 nan 0.000 0.518 409 E N 0.797 120.912 120.200 -0.141 0.000 2.363 409 E HA 0.459 4.809 4.350 0.000 0.000 0.281 409 E C -1.501 174.880 176.600 -0.366 0.000 0.953 409 E CA -0.828 55.490 56.400 -0.137 0.000 0.778 409 E CB 1.922 31.567 29.700 -0.091 0.000 1.220 409 E HN 0.211 nan 8.360 nan 0.000 0.431 410 N N 1.408 119.914 118.700 -0.324 0.000 2.666 410 N HA 0.476 5.216 4.740 0.000 0.000 0.260 410 N C -1.390 174.148 175.510 0.047 0.000 1.077 410 N CA -0.165 52.685 53.050 -0.333 0.000 1.026 410 N CB 1.943 40.389 38.487 -0.069 0.000 1.653 410 N HN 0.666 nan 8.380 nan 0.000 0.533 411 G N 1.843 110.778 108.800 0.224 0.000 2.430 411 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 411 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 411 G C -2.076 172.856 174.900 0.053 0.000 1.330 411 G CA -0.573 44.713 45.100 0.309 0.000 0.813 411 G HN 0.559 nan 8.290 nan 0.000 0.487 412 I N 0.126 120.657 120.570 -0.063 0.000 2.827 412 I HA 0.630 4.800 4.170 0.000 0.000 0.298 412 I C 0.043 175.693 176.117 -0.778 0.000 1.235 412 I CA -0.745 60.217 61.300 -0.562 0.000 1.021 412 I CB 2.283 39.740 38.000 -0.905 0.000 1.259 412 I HN 0.912 nan 8.210 nan 0.000 0.427 413 S N 3.374 118.287 115.700 -1.312 0.000 2.687 413 S HA 0.824 5.294 4.470 0.000 0.000 0.283 413 S C -0.340 173.879 174.600 -0.635 0.000 1.170 413 S CA -0.176 57.253 58.200 -1.286 0.000 1.008 413 S CB 1.702 64.052 63.200 -1.415 0.000 1.026 413 S HN 0.727 nan 8.310 nan 0.000 0.541 414 T N -1.576 112.726 114.554 -0.421 0.000 2.916 414 T HA 0.701 5.051 4.350 0.000 0.000 0.292 414 T C -3.330 171.269 174.700 -0.167 0.000 1.055 414 T CA -2.280 59.680 62.100 -0.233 0.000 1.009 414 T CB 1.064 69.852 68.868 -0.133 0.000 1.118 414 T HN 0.421 nan 8.240 nan 0.000 0.497 415 P HA 0.244 nan 4.420 nan 0.000 0.271 415 P C 1.117 178.419 177.300 0.004 0.000 1.216 415 P CA -0.171 62.895 63.100 -0.057 0.000 0.776 415 P CB 0.298 31.974 31.700 -0.040 0.000 0.881 416 G N 1.770 110.592 108.800 0.037 0.000 2.534 416 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 416 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 416 G C 0.888 175.845 174.900 0.094 0.000 1.128 416 G CA 0.285 45.449 45.100 0.106 0.000 0.784 416 G HN 0.380 nan 8.290 nan 0.000 0.542 417 D N 0.591 121.025 120.400 0.056 0.000 2.269 417 D HA 0.010 4.650 4.640 0.000 0.000 0.208 417 D C 1.152 177.482 176.300 0.049 0.000 0.963 417 D CA 0.267 54.297 54.000 0.050 0.000 0.864 417 D CB 0.124 40.942 40.800 0.030 0.000 0.936 417 D HN 0.424 nan 8.370 nan 0.000 0.505 418 E N 1.406 121.633 120.200 0.046 0.000 2.415 418 E HA 0.014 4.364 4.350 0.000 0.000 0.262 418 E C 0.477 177.110 176.600 0.055 0.000 1.038 418 E CA -0.238 56.184 56.400 0.038 0.000 0.921 418 E CB 0.454 30.171 29.700 0.028 0.000 0.950 418 E HN 0.236 nan 8.360 nan 0.000 0.438 419 N N 1.257 119.974 118.700 0.030 0.000 2.364 419 N HA 0.012 4.752 4.740 0.000 0.000 0.264 419 N C 0.702 176.206 175.510 -0.010 0.000 1.263 419 N CA -0.360 52.705 53.050 0.024 0.000 0.959 419 N CB 0.542 39.031 38.487 0.003 0.000 1.204 419 N HN 0.410 nan 8.380 nan 0.000 0.550 420 R N -0.328 120.138 120.500 -0.057 0.000 2.083 420 R HA -0.160 4.180 4.340 0.000 0.000 0.237 420 R C 0.916 177.032 176.300 -0.306 0.000 1.137 420 R CA 1.639 57.576 56.100 -0.272 0.000 0.951 420 R CB -0.328 29.794 30.300 -0.297 0.000 0.851 420 R HN 0.583 nan 8.270 nan 0.000 0.434 421 N N 0.673 119.268 118.700 -0.176 0.000 2.084 421 N HA -0.177 4.563 4.740 0.000 0.000 0.190 421 N C 1.769 177.214 175.510 -0.108 0.000 1.030 421 N CA 1.588 54.554 53.050 -0.140 0.000 0.849 421 N CB -0.291 38.148 38.487 -0.080 0.000 1.012 421 N HN 0.416 nan 8.380 nan 0.000 0.423 422 Q N 0.097 119.856 119.800 -0.068 0.000 2.084 422 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 422 Q C 2.066 178.032 176.000 -0.057 0.000 0.978 422 Q CA 1.429 57.209 55.803 -0.038 0.000 0.844 422 Q CB -0.098 28.634 28.738 -0.010 0.000 0.898 422 Q HN 0.265 nan 8.270 nan 0.000 0.426 423 S N 0.396 116.059 115.700 -0.061 0.000 2.382 423 S HA -0.099 4.371 4.470 0.000 0.000 0.228 423 S C 1.858 176.409 174.600 -0.082 0.000 1.027 423 S CA 1.018 59.204 58.200 -0.023 0.000 0.991 423 S CB -0.053 63.214 63.200 0.112 0.000 0.823 423 S HN 0.318 nan 8.310 nan 0.000 0.469 424 M N 0.702 120.187 119.600 -0.192 0.000 2.319 424 M HA 0.120 4.600 4.480 0.000 0.000 0.265 424 M C 0.664 176.844 176.300 -0.199 0.000 1.068 424 M CA 0.922 56.106 55.300 -0.194 0.000 1.118 424 M CB -1.009 31.445 32.600 -0.243 0.000 1.395 424 M HN 0.229 nan 8.290 nan 0.000 0.435 425 L N 2.887 123.990 121.223 -0.199 0.000 2.480 425 L HA 0.027 4.367 4.340 0.000 0.000 0.243 425 L C 0.125 176.775 176.870 -0.365 0.000 1.315 425 L CA -0.443 54.197 54.840 -0.332 0.000 1.231 425 L CB -0.664 41.332 42.059 -0.105 0.000 1.444 425 L HN 0.199 nan 8.230 nan 0.000 0.409 426 D N -1.011 119.173 120.400 -0.359 0.000 3.057 426 D HA -0.057 4.583 4.640 0.000 0.000 0.246 426 D C 0.854 177.051 176.300 -0.172 0.000 1.238 426 D CA -0.469 53.417 54.000 -0.190 0.000 0.949 426 D CB 0.133 40.868 40.800 -0.108 0.000 1.086 426 D HN 0.253 nan 8.370 nan 0.000 0.487 427 Y N 0.772 121.074 120.300 0.003 0.000 2.333 427 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 427 Y C 2.780 178.685 175.900 0.009 0.000 1.144 427 Y CA 1.508 59.607 58.100 -0.003 0.000 1.228 427 Y CB -0.721 37.746 38.460 0.011 0.000 0.985 427 Y HN 0.297 nan 8.280 nan 0.000 0.542 428 T N -1.754 112.895 114.554 0.159 0.000 2.915 428 T HA -0.198 4.152 4.350 0.000 0.000 0.269 428 T C 1.917 176.676 174.700 0.098 0.000 1.071 428 T CA 1.274 63.464 62.100 0.150 0.000 1.132 428 T CB -0.233 68.701 68.868 0.111 0.000 0.878 428 T HN 0.343 nan 8.240 nan 0.000 0.479 429 R N 0.683 121.194 120.500 0.019 0.000 2.093 429 R HA 0.184 4.524 4.340 0.000 0.000 0.224 429 R C 2.419 178.695 176.300 -0.039 0.000 1.101 429 R CA 0.797 56.893 56.100 -0.006 0.000 0.979 429 R CB -0.389 29.892 30.300 -0.032 0.000 0.877 429 R HN 0.433 nan 8.270 nan 0.000 0.441 430 I N 1.288 121.785 120.570 -0.121 0.000 2.163 430 I HA -0.315 3.855 4.170 0.000 0.000 0.243 430 I C 1.586 177.447 176.117 -0.427 0.000 1.085 430 I CA 1.468 62.515 61.300 -0.421 0.000 1.347 430 I CB -0.378 37.378 38.000 -0.408 0.000 1.044 430 I HN 0.213 nan 8.210 nan 0.000 0.408 431 D N 0.004 120.318 120.400 -0.143 0.000 2.104 431 D HA -0.243 4.397 4.640 0.000 0.000 0.194 431 D C 1.929 178.090 176.300 -0.232 0.000 0.994 431 D CA 1.426 55.359 54.000 -0.111 0.000 0.830 431 D CB -0.435 40.491 40.800 0.210 0.000 0.959 431 D HN 0.375 nan 8.370 nan 0.000 0.452 432 Y N 1.154 121.350 120.300 -0.172 0.000 2.114 432 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 432 Y C 2.219 178.087 175.900 -0.052 0.000 1.143 432 Y CA 1.425 59.396 58.100 -0.215 0.000 1.135 432 Y CB -0.320 37.958 38.460 -0.303 0.000 0.980 432 Y HN -0.085 nan 8.280 nan 0.000 0.499 433 L N -0.322 120.939 121.223 0.063 0.000 2.056 433 L HA -0.233 4.107 4.340 0.000 0.000 0.207 433 L C 2.892 179.719 176.870 -0.071 0.000 1.078 433 L CA 1.328 56.203 54.840 0.059 0.000 0.749 433 L CB -1.068 41.053 42.059 0.104 0.000 0.901 433 L HN 0.574 nan 8.230 nan 0.000 0.433 434 c N -1.272 117.156 118.600 -0.287 0.000 2.440 434 c HA -0.077 4.493 4.570 0.000 0.000 0.278 434 c C 3.187 177.202 174.090 -0.125 0.000 1.295 434 c CA 0.382 56.605 56.329 -0.175 0.000 1.738 434 c CB -1.198 41.124 42.510 -0.313 0.000 1.987 434 c HN 0.609 nan 8.230 nan 0.000 0.492 435 S N 0.522 116.055 115.700 -0.279 0.000 2.402 435 S HA -0.191 4.279 4.470 0.000 0.000 0.229 435 S C 1.537 176.031 174.600 -0.177 0.000 1.021 435 S CA 1.675 59.689 58.200 -0.309 0.000 0.974 435 S CB -1.033 61.716 63.200 -0.751 0.000 0.800 435 S HN 0.800 nan 8.310 nan 0.000 0.484 436 H N 1.262 120.242 119.070 -0.151 0.000 2.372 436 H HA 0.300 4.856 4.556 0.000 0.000 0.301 436 H C 1.994 177.351 175.328 0.047 0.000 1.065 436 H CA 1.407 57.436 56.048 -0.031 0.000 1.364 436 H CB -0.308 29.386 29.762 -0.114 0.000 1.406 436 H HN 0.244 nan 8.280 nan 0.000 0.521 437 L N -0.652 120.615 121.223 0.073 0.000 2.083 437 L HA -0.224 4.116 4.340 0.000 0.000 0.209 437 L C 2.607 179.595 176.870 0.197 0.000 1.083 437 L CA 0.880 55.773 54.840 0.087 0.000 0.752 437 L CB -0.346 41.689 42.059 -0.041 0.000 0.899 437 L HN 0.462 nan 8.230 nan 0.000 0.433 438 c N -0.257 118.394 118.600 0.085 0.000 2.413 438 c HA -0.219 4.351 4.570 0.000 0.000 0.276 438 c C 2.705 176.742 174.090 -0.087 0.000 1.236 438 c CA 0.648 56.960 56.329 -0.029 0.000 1.735 438 c CB -0.855 41.569 42.510 -0.144 0.000 2.031 438 c HN 0.469 nan 8.230 nan 0.000 0.474 439 F N 0.289 120.233 119.950 -0.010 0.000 2.293 439 F HA 0.005 4.532 4.527 0.000 0.000 0.300 439 F C 2.004 177.850 175.800 0.076 0.000 1.086 439 F CA 1.262 59.274 58.000 0.020 0.000 1.375 439 F CB -0.634 38.328 39.000 -0.064 0.000 1.045 439 F HN 0.186 nan 8.300 nan 0.000 0.516 440 L N 0.464 121.830 121.223 0.239 0.000 2.027 440 L HA -0.203 4.137 4.340 0.000 0.000 0.206 440 L C 2.157 179.090 176.870 0.104 0.000 1.074 440 L CA 1.786 56.752 54.840 0.209 0.000 0.745 440 L CB -1.104 41.136 42.059 0.302 0.000 0.898 440 L HN 0.082 nan 8.230 nan 0.000 0.433 441 N N -0.137 118.540 118.700 -0.038 0.000 2.104 441 N HA -0.278 4.462 4.740 0.000 0.000 0.190 441 N C 1.963 177.345 175.510 -0.214 0.000 1.024 441 N CA 1.814 54.590 53.050 -0.457 0.000 0.853 441 N CB -0.214 37.791 38.487 -0.804 0.000 1.008 441 N HN 0.379 nan 8.380 nan 0.000 0.424 442 K N -0.293 120.065 120.400 -0.071 0.000 2.057 442 K HA -0.075 4.245 4.320 0.000 0.000 0.207 442 K C 1.807 178.477 176.600 0.117 0.000 1.049 442 K CA 1.046 57.358 56.287 0.042 0.000 0.931 442 K CB -0.311 32.241 32.500 0.087 0.000 0.714 442 K HN 0.118 nan 8.250 nan 0.000 0.440 443 V N 1.199 121.140 119.914 0.046 0.000 2.453 443 V HA -0.164 3.956 4.120 0.000 0.000 0.247 443 V C 2.002 177.987 176.094 -0.181 0.000 1.048 443 V CA 1.312 63.414 62.300 -0.330 0.000 1.049 443 V CB -0.158 31.300 31.823 -0.609 0.000 0.672 443 V HN 0.312 nan 8.190 nan 0.000 0.457 444 I N -0.342 120.177 120.570 -0.085 0.000 2.226 444 I HA -0.262 3.908 4.170 0.000 0.000 0.245 444 I C 2.548 178.633 176.117 -0.054 0.000 1.100 444 I CA 1.811 63.083 61.300 -0.047 0.000 1.374 444 I CB -0.383 37.609 38.000 -0.013 0.000 1.057 444 I HN 0.249 nan 8.210 nan 0.000 0.413 445 K N 0.462 120.819 120.400 -0.071 0.000 2.057 445 K HA -0.144 4.176 4.320 0.000 0.000 0.206 445 K C 2.003 178.591 176.600 -0.020 0.000 1.050 445 K CA 1.346 57.602 56.287 -0.052 0.000 0.935 445 K CB -0.047 32.408 32.500 -0.074 0.000 0.715 445 K HN 0.359 nan 8.250 nan 0.000 0.439 446 E N 0.065 120.265 120.200 -0.000 0.000 2.170 446 E HA -0.043 4.307 4.350 0.000 0.000 0.191 446 E C 1.351 177.956 176.600 0.008 0.000 0.981 446 E CA 0.653 57.074 56.400 0.035 0.000 0.830 446 E CB 0.388 30.171 29.700 0.138 0.000 0.775 446 E HN 0.039 nan 8.360 nan 0.000 0.470 447 K N 0.337 120.704 120.400 -0.055 0.000 2.374 447 K HA 0.034 4.354 4.320 0.000 0.000 0.202 447 K C -0.208 176.366 176.600 -0.043 0.000 1.040 447 K CA 0.121 56.368 56.287 -0.066 0.000 1.085 447 K CB 0.785 33.188 32.500 -0.161 0.000 0.873 447 K HN -0.062 nan 8.250 nan 0.000 0.539 448 D N 1.297 121.677 120.400 -0.033 0.000 2.800 448 D HA -0.134 4.506 4.640 0.000 0.000 0.232 448 D C -0.295 176.007 176.300 0.002 0.000 1.137 448 D CA 0.584 54.579 54.000 -0.007 0.000 0.718 448 D CB -1.403 39.401 40.800 0.008 0.000 1.084 448 D HN 0.096 nan 8.370 nan 0.000 0.432 449 V N -1.497 118.407 119.914 -0.017 0.000 2.637 449 V HA 0.301 4.422 4.120 0.000 0.000 0.296 449 V C 1.037 177.152 176.094 0.034 0.000 1.046 449 V CA -0.535 61.769 62.300 0.007 0.000 1.066 449 V CB 1.529 33.340 31.823 -0.020 0.000 0.968 449 V HN 0.236 nan 8.190 nan 0.000 0.483 450 N N 3.956 122.684 118.700 0.047 0.000 3.178 450 N HA 0.191 4.931 4.740 0.000 0.000 0.300 450 N C -0.598 174.907 175.510 -0.009 0.000 1.242 450 N CA -0.058 53.015 53.050 0.039 0.000 1.192 450 N CB -0.357 38.166 38.487 0.060 0.000 1.463 450 N HN 0.687 nan 8.380 nan 0.000 0.539 451 V N 2.644 122.568 119.914 0.017 0.000 2.407 451 V HA 0.262 4.382 4.120 0.000 0.000 0.278 451 V C 1.051 177.086 176.094 -0.099 0.000 1.037 451 V CA -0.322 61.956 62.300 -0.035 0.000 0.900 451 V CB 1.629 33.539 31.823 0.145 0.000 0.983 451 V HN 0.378 nan 8.190 nan 0.000 0.459 452 K N 2.768 122.789 120.400 -0.631 0.000 2.438 452 K HA 0.456 4.776 4.320 0.000 0.000 0.206 452 K C 0.463 176.266 176.600 -1.329 0.000 1.081 452 K CA 0.151 55.946 56.287 -0.819 0.000 1.053 452 K CB 1.519 33.655 32.500 -0.605 0.000 0.908 452 K HN 0.876 nan 8.250 nan 0.000 0.556 453 G N 0.522 108.460 108.800 -1.438 0.000 2.523 453 G HA2 0.335 4.295 3.960 0.000 0.000 0.291 453 G HA3 0.335 4.295 3.960 0.000 0.000 0.291 453 G C -2.474 172.132 174.900 -0.490 0.000 1.450 453 G CA -0.592 43.781 45.100 -1.212 0.000 0.790 453 G HN 0.053 nan 8.290 nan 0.000 0.496 454 Y N 0.287 120.351 120.300 -0.393 0.000 2.362 454 Y HA 0.687 5.237 4.550 0.000 0.000 0.326 454 Y C -1.518 174.396 175.900 0.023 0.000 1.083 454 Y CA -1.005 57.078 58.100 -0.029 0.000 1.073 454 Y CB 1.558 40.173 38.460 0.259 0.000 1.211 454 Y HN 0.498 nan 8.280 nan 0.000 0.433 455 L N 6.580 127.533 121.223 -0.450 0.000 2.342 455 L HA 0.798 5.138 4.340 0.000 0.000 0.276 455 L C -0.061 176.546 176.870 -0.439 0.000 0.997 455 L CA -1.086 53.574 54.840 -0.300 0.000 0.838 455 L CB 1.685 43.592 42.059 -0.254 0.000 1.224 455 L HN 0.816 nan 8.230 nan 0.000 0.416 456 A N 3.734 126.377 122.820 -0.295 0.000 2.388 456 A HA 0.213 4.533 4.320 0.000 0.000 0.257 456 A C -0.766 176.826 177.584 0.014 0.000 1.095 456 A CA -0.347 51.564 52.037 -0.209 0.000 0.791 456 A CB 0.562 19.480 19.000 -0.137 0.000 1.029 456 A HN 0.827 nan 8.150 nan 0.000 0.489 457 W N 2.232 123.488 121.300 -0.074 0.000 2.316 457 W HA 0.537 5.197 4.660 0.000 0.000 0.311 457 W C -0.295 176.280 176.519 0.093 0.000 1.217 457 W CA -0.090 57.260 57.345 0.007 0.000 1.199 457 W CB 1.365 30.844 29.460 0.032 0.000 1.202 457 W HN 0.882 nan 8.180 nan 0.000 0.528 458 A N 5.578 128.195 122.820 -0.338 0.000 2.386 458 A HA 0.362 4.682 4.320 0.000 0.000 0.308 458 A C 0.366 177.753 177.584 -0.329 0.000 1.128 458 A CA -0.721 50.839 52.037 -0.795 0.000 0.789 458 A CB 1.679 19.878 19.000 -1.335 0.000 1.325 458 A HN 0.895 nan 8.150 nan 0.000 0.437 459 L N 0.561 121.625 121.223 -0.266 0.000 2.013 459 L HA 0.106 4.446 4.340 0.000 0.000 0.212 459 L C 0.929 177.740 176.870 -0.099 0.000 1.073 459 L CA 2.129 56.907 54.840 -0.104 0.000 0.753 459 L CB -0.102 41.926 42.059 -0.053 0.000 0.890 459 L HN 0.890 nan 8.230 nan 0.000 0.432 460 G N -1.906 106.819 108.800 -0.125 0.000 2.708 460 G HA2 0.294 4.254 3.960 0.000 0.000 0.289 460 G HA3 0.294 4.254 3.960 0.000 0.000 0.289 460 G C -1.809 173.064 174.900 -0.046 0.000 1.416 460 G CA -0.683 44.369 45.100 -0.079 0.000 0.829 460 G HN -0.024 nan 8.290 nan 0.000 0.480 461 D N 0.578 120.967 120.400 -0.018 0.000 2.423 461 D HA 0.329 4.969 4.640 0.000 0.000 0.238 461 D C 0.278 176.790 176.300 0.353 0.000 1.142 461 D CA 0.627 54.712 54.000 0.141 0.000 0.884 461 D CB 1.207 42.037 40.800 0.050 0.000 1.199 461 D HN 0.561 nan 8.370 nan 0.000 0.438 462 N N -0.446 118.528 118.700 0.456 0.000 3.277 462 N HA 0.108 4.848 4.740 0.000 0.000 0.278 462 N C -1.548 174.024 175.510 0.104 0.000 1.544 462 N CA -0.872 52.401 53.050 0.373 0.000 0.869 462 N CB 0.145 38.700 38.487 0.113 0.000 1.584 462 N HN 0.302 nan 8.380 nan 0.000 0.564 463 Y N 0.618 120.779 120.300 -0.233 0.000 2.496 463 Y HA 0.354 4.904 4.550 0.000 0.000 0.334 463 Y C 0.041 175.652 175.900 -0.481 0.000 1.080 463 Y CA -0.195 57.446 58.100 -0.765 0.000 1.355 463 Y CB 0.533 38.603 38.460 -0.650 0.000 1.193 463 Y HN 0.673 nan 8.280 nan 0.000 0.523 464 E N 5.937 125.452 120.200 -1.142 0.000 2.200 464 E HA 0.251 4.601 4.350 0.000 0.000 0.283 464 E C -1.331 174.599 176.600 -1.117 0.000 1.015 464 E CA -0.511 55.420 56.400 -0.782 0.000 0.819 464 E CB 0.079 29.629 29.700 -0.250 0.000 1.081 464 E HN 0.479 nan 8.360 nan 0.000 0.397 465 F N 4.556 124.154 119.950 -0.588 0.000 2.623 465 F HA -0.049 4.478 4.527 0.000 0.000 0.386 465 F C 1.427 177.189 175.800 -0.064 0.000 1.068 465 F CA 1.522 59.345 58.000 -0.294 0.000 1.265 465 F CB -0.149 38.733 39.000 -0.196 0.000 1.026 465 F HN 0.801 nan 8.300 nan 0.000 0.568 466 N N -0.728 118.219 118.700 0.413 0.000 2.951 466 N HA -0.251 4.489 4.740 0.000 0.000 0.218 466 N C 0.513 176.126 175.510 0.172 0.000 0.858 466 N CA 1.467 54.731 53.050 0.357 0.000 1.050 466 N CB -0.600 38.067 38.487 0.301 0.000 1.012 466 N HN 0.465 nan 8.380 nan 0.000 0.611 467 K N 0.476 120.872 120.400 -0.006 0.000 2.438 467 K HA 0.350 4.670 4.320 0.000 0.000 0.206 467 K C 1.410 177.930 176.600 -0.133 0.000 1.081 467 K CA 0.696 56.960 56.287 -0.038 0.000 1.053 467 K CB 0.744 33.216 32.500 -0.047 0.000 0.908 467 K HN 0.376 nan 8.250 nan 0.000 0.556 468 G N 2.016 110.653 108.800 -0.272 0.000 2.583 468 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 468 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 468 G C 0.237 174.699 174.900 -0.729 0.000 1.203 468 G CA 0.358 45.278 45.100 -0.299 0.000 0.987 468 G HN 0.228 nan 8.290 nan 0.000 0.554 469 F N 2.016 121.893 119.950 -0.122 0.000 2.684 469 F HA 0.340 4.867 4.527 0.000 0.000 0.298 469 F C 2.418 178.184 175.800 -0.056 0.000 1.120 469 F CA 0.855 58.732 58.000 -0.206 0.000 1.332 469 F CB 0.588 39.251 39.000 -0.562 0.000 0.986 469 F HN 0.555 nan 8.300 nan 0.000 0.524 470 T N -2.221 112.356 114.554 0.039 0.000 3.113 470 T HA 0.173 4.523 4.350 0.000 0.000 0.256 470 T C 0.528 175.243 174.700 0.026 0.000 1.131 470 T CA 0.614 62.745 62.100 0.051 0.000 1.074 470 T CB -0.676 68.212 68.868 0.034 0.000 0.944 470 T HN 0.045 nan 8.240 nan 0.000 0.516 471 V N -2.293 117.625 119.914 0.008 0.000 3.078 471 V HA 0.765 4.885 4.120 0.000 0.000 0.311 471 V C -1.148 174.964 176.094 0.030 0.000 1.138 471 V CA -1.792 60.486 62.300 -0.036 0.000 1.007 471 V CB 2.154 33.901 31.823 -0.128 0.000 1.045 471 V HN 0.143 nan 8.190 nan 0.000 0.432 472 R N 1.501 121.982 120.500 -0.032 0.000 2.599 472 R HA 0.635 4.975 4.340 0.000 0.000 0.295 472 R C -0.975 175.275 176.300 -0.083 0.000 0.963 472 R CA -0.436 55.695 56.100 0.052 0.000 0.883 472 R CB 2.118 32.461 30.300 0.071 0.000 1.171 472 R HN 0.825 nan 8.270 nan 0.000 0.450 473 F N -0.180 119.790 119.950 0.034 0.000 2.728 473 F HA 0.260 4.787 4.527 0.000 0.000 0.314 473 F C 1.426 177.204 175.800 -0.038 0.000 1.094 473 F CA -0.323 57.695 58.000 0.029 0.000 1.217 473 F CB 1.103 40.211 39.000 0.180 0.000 1.056 473 F HN 0.660 nan 8.300 nan 0.000 0.577 474 G N 0.237 109.098 108.800 0.101 0.000 2.527 474 G HA2 0.285 4.245 3.960 0.000 0.000 0.248 474 G HA3 0.285 4.245 3.960 0.000 0.000 0.248 474 G C 0.511 175.423 174.900 0.020 0.000 1.231 474 G CA -0.304 44.802 45.100 0.011 0.000 0.838 474 G HN 0.102 nan 8.290 nan 0.000 0.570 475 L N 0.843 122.070 121.223 0.006 0.000 2.492 475 L HA 0.168 4.508 4.340 0.000 0.000 0.223 475 L C 1.728 178.620 176.870 0.036 0.000 1.132 475 L CA 0.868 55.729 54.840 0.037 0.000 0.850 475 L CB -0.222 41.873 42.059 0.060 0.000 0.966 475 L HN 0.576 nan 8.230 nan 0.000 0.454 476 S N -2.286 113.421 115.700 0.012 0.000 2.513 476 S HA 0.476 4.946 4.470 0.000 0.000 0.299 476 S C -0.934 173.668 174.600 0.004 0.000 1.087 476 S CA -0.707 57.499 58.200 0.009 0.000 1.012 476 S CB 1.342 64.528 63.200 -0.023 0.000 1.044 476 S HN 0.066 nan 8.310 nan 0.000 0.485 477 Y N 2.810 123.040 120.300 -0.117 0.000 2.308 477 Y HA 0.669 5.219 4.550 0.000 0.000 0.329 477 Y C -0.717 175.036 175.900 -0.246 0.000 1.111 477 Y CA -0.728 57.274 58.100 -0.162 0.000 1.179 477 Y CB 0.612 38.985 38.460 -0.145 0.000 1.201 477 Y HN 0.683 nan 8.280 nan 0.000 0.483 478 I N 5.822 125.795 120.570 -0.995 0.000 2.436 478 I HA 0.184 4.354 4.170 0.000 0.000 0.289 478 I C -1.021 174.199 176.117 -1.495 0.000 1.010 478 I CA -1.006 59.682 61.300 -1.020 0.000 1.098 478 I CB 1.637 39.074 38.000 -0.940 0.000 1.266 478 I HN 0.565 nan 8.210 nan 0.000 0.434 479 D N 5.177 125.066 120.400 -0.851 0.000 2.317 479 D HA 0.094 4.734 4.640 0.000 0.000 0.252 479 D C 0.384 176.348 176.300 -0.560 0.000 1.174 479 D CA -0.073 53.582 54.000 -0.574 0.000 0.866 479 D CB 0.749 41.456 40.800 -0.156 0.000 1.127 479 D HN 0.388 nan 8.370 nan 0.000 0.467 480 W N 2.595 123.790 121.300 -0.176 0.000 2.699 480 W HA 0.006 4.666 4.660 0.000 0.000 0.249 480 W C 1.464 177.897 176.519 -0.143 0.000 1.280 480 W CA -0.529 56.693 57.345 -0.204 0.000 1.345 480 W CB 0.143 29.433 29.460 -0.282 0.000 1.128 480 W HN 0.356 nan 8.180 nan 0.000 0.642 481 N N 0.230 118.959 118.700 0.050 0.000 2.353 481 N HA -0.041 4.699 4.740 0.000 0.000 0.185 481 N C -0.098 175.413 175.510 0.002 0.000 1.098 481 N CA 0.818 53.886 53.050 0.031 0.000 0.872 481 N CB 0.048 38.548 38.487 0.022 0.000 0.970 481 N HN 0.022 nan 8.380 nan 0.000 0.467 482 N N 0.190 118.868 118.700 -0.037 0.000 3.151 482 N HA -0.029 4.711 4.740 0.000 0.000 0.219 482 N C 0.188 175.623 175.510 -0.125 0.000 1.434 482 N CA -0.131 52.885 53.050 -0.056 0.000 0.767 482 N CB 0.291 38.741 38.487 -0.062 0.000 1.564 482 N HN -0.174 nan 8.380 nan 0.000 0.612 483 V N 0.401 120.264 119.914 -0.087 0.000 3.510 483 V HA 0.072 4.192 4.120 0.000 0.000 0.270 483 V C 1.563 177.494 176.094 -0.272 0.000 1.201 483 V CA 1.334 63.548 62.300 -0.144 0.000 1.166 483 V CB -0.898 30.953 31.823 0.046 0.000 0.825 483 V HN 0.417 nan 8.190 nan 0.000 0.484 484 T N 0.765 115.059 114.554 -0.433 0.000 2.674 484 T HA -0.089 4.261 4.350 0.000 0.000 0.265 484 T C 0.680 175.055 174.700 -0.542 0.000 1.039 484 T CA 1.738 63.315 62.100 -0.872 0.000 1.150 484 T CB -0.356 68.086 68.868 -0.709 0.000 0.864 484 T HN 0.591 nan 8.240 nan 0.000 0.427 485 D N 1.328 121.525 120.400 -0.339 0.000 2.341 485 D HA 0.383 5.023 4.640 0.000 0.000 0.245 485 D C -0.005 176.174 176.300 -0.201 0.000 1.106 485 D CA 0.063 53.922 54.000 -0.236 0.000 0.905 485 D CB 0.708 41.409 40.800 -0.165 0.000 1.202 485 D HN 0.066 nan 8.370 nan 0.000 0.426 486 R N 1.554 121.962 120.500 -0.154 0.000 2.422 486 R HA 0.330 4.670 4.340 0.000 0.000 0.307 486 R C -1.119 175.137 176.300 -0.074 0.000 1.004 486 R CA -0.613 55.414 56.100 -0.121 0.000 0.882 486 R CB 1.115 31.349 30.300 -0.111 0.000 1.164 486 R HN 0.151 nan 8.270 nan 0.000 0.489 487 D N 3.114 123.497 120.400 -0.029 0.000 2.280 487 D HA 0.191 4.831 4.640 0.000 0.000 0.236 487 D C 0.145 176.445 176.300 0.000 0.000 1.082 487 D CA -0.422 53.569 54.000 -0.015 0.000 0.834 487 D CB 1.460 42.260 40.800 -0.000 0.000 1.100 487 D HN 0.271 nan 8.370 nan 0.000 0.486 488 L N 2.548 123.764 121.223 -0.011 0.000 2.559 488 L HA -0.004 4.336 4.340 0.000 0.000 0.274 488 L C 1.355 178.226 176.870 0.000 0.000 1.205 488 L CA 0.442 55.286 54.840 0.006 0.000 0.907 488 L CB 0.210 42.275 42.059 0.010 0.000 1.153 488 L HN 0.114 nan 8.230 nan 0.000 0.490 489 K N 2.798 123.205 120.400 0.012 0.000 2.273 489 K HA 0.155 4.475 4.320 0.000 0.000 0.240 489 K C 1.013 177.602 176.600 -0.019 0.000 1.056 489 K CA -0.907 55.367 56.287 -0.022 0.000 0.910 489 K CB 0.625 33.119 32.500 -0.009 0.000 1.196 489 K HN 0.356 nan 8.250 nan 0.000 0.509 490 K N 0.794 121.143 120.400 -0.085 0.000 2.074 490 K HA -0.168 4.152 4.320 0.000 0.000 0.209 490 K C 2.184 178.821 176.600 0.061 0.000 1.048 490 K CA 2.164 58.405 56.287 -0.077 0.000 0.926 490 K CB -0.544 31.767 32.500 -0.316 0.000 0.713 490 K HN 0.703 nan 8.250 nan 0.000 0.444 491 S N -0.003 115.732 115.700 0.058 0.000 2.368 491 S HA -0.102 4.368 4.470 0.000 0.000 0.225 491 S C 2.299 177.085 174.600 0.311 0.000 1.030 491 S CA 1.321 59.645 58.200 0.208 0.000 0.999 491 S CB -0.941 62.329 63.200 0.117 0.000 0.844 491 S HN 0.355 nan 8.310 nan 0.000 0.459 492 G N 1.219 110.125 108.800 0.177 0.000 2.432 492 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 492 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 492 G C 1.518 176.514 174.900 0.160 0.000 1.135 492 G CA 0.744 45.951 45.100 0.178 0.000 0.767 492 G HN 0.628 nan 8.290 nan 0.000 0.550 493 Q N -1.156 118.726 119.800 0.136 0.000 2.079 493 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 493 Q C 2.161 178.252 176.000 0.152 0.000 0.974 493 Q CA 1.297 57.165 55.803 0.108 0.000 0.840 493 Q CB -0.271 28.517 28.738 0.082 0.000 0.898 493 Q HN 0.688 nan 8.270 nan 0.000 0.430 494 W N 0.300 121.654 121.300 0.089 0.000 2.358 494 W HA -0.273 4.387 4.660 0.000 0.000 0.303 494 W C 1.921 178.560 176.519 0.200 0.000 1.208 494 W CA 1.325 58.745 57.345 0.126 0.000 1.274 494 W CB -0.466 29.062 29.460 0.114 0.000 1.138 494 W HN 0.149 nan 8.180 nan 0.000 0.515 495 Y N 1.616 121.697 120.300 -0.364 0.000 2.224 495 Y HA -0.250 4.300 4.550 0.000 0.000 0.289 495 Y C 2.748 178.412 175.900 -0.392 0.000 1.146 495 Y CA 2.448 60.137 58.100 -0.685 0.000 1.182 495 Y CB -1.184 37.137 38.460 -0.231 0.000 0.983 495 Y HN 0.262 nan 8.280 nan 0.000 0.524 496 Q N -1.141 118.558 119.800 -0.168 0.000 2.061 496 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 496 Q C 2.542 178.413 176.000 -0.215 0.000 0.984 496 Q CA 2.146 57.837 55.803 -0.186 0.000 0.846 496 Q CB -0.375 28.315 28.738 -0.081 0.000 0.902 496 Q HN 0.416 nan 8.270 nan 0.000 0.421 497 S N -0.604 114.978 115.700 -0.198 0.000 2.387 497 S HA -0.131 4.339 4.470 0.000 0.000 0.226 497 S C 1.565 176.011 174.600 -0.258 0.000 1.026 497 S CA 0.886 58.982 58.200 -0.174 0.000 0.972 497 S CB -0.472 62.682 63.200 -0.077 0.000 0.814 497 S HN 0.561 nan 8.310 nan 0.000 0.477 498 F N 2.040 121.629 119.950 -0.602 0.000 2.126 498 F HA -0.024 4.503 4.527 0.000 0.000 0.299 498 F C 1.739 177.213 175.800 -0.545 0.000 1.096 498 F CA 1.592 59.229 58.000 -0.605 0.000 1.255 498 F CB -0.326 38.075 39.000 -0.999 0.000 0.997 498 F HN 0.225 nan 8.300 nan 0.000 0.479 499 I N -0.765 119.533 120.570 -0.454 0.000 2.353 499 I HA -0.164 4.006 4.170 0.000 0.000 0.248 499 I C 0.440 176.357 176.117 -0.333 0.000 1.119 499 I CA 0.994 62.013 61.300 -0.469 0.000 1.417 499 I CB -0.373 37.378 38.000 -0.415 0.000 1.078 499 I HN -0.017 nan 8.210 nan 0.000 0.421 500 S N 2.126 117.668 115.700 -0.265 0.000 2.259 500 S HA 0.343 4.813 4.470 0.000 0.000 0.181 500 S C -2.156 172.349 174.600 -0.159 0.000 1.589 500 S CA -0.978 57.116 58.200 -0.178 0.000 1.234 500 S CB 0.879 64.003 63.200 -0.128 0.000 1.119 500 S HN 0.105 nan 8.310 nan 0.000 0.458 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.018 63.100 -0.137 0.000 0.800 501 P CB 0.000 31.599 31.700 -0.168 0.000 0.726