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 1w9b_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 0.000 176.573 176.600 -0.045 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 4 I N 2.851 123.387 120.570 -0.057 0.000 2.395 4 I HA 0.264 4.434 4.170 0.000 0.000 0.289 4 I C 0.328 176.376 176.117 -0.115 0.000 1.023 4 I CA -0.028 61.219 61.300 -0.089 0.000 1.350 4 I CB 1.440 39.377 38.000 -0.105 0.000 1.409 4 I HN 0.259 nan 8.210 nan 0.000 0.507 5 T N 5.247 119.724 114.554 -0.129 0.000 2.792 5 T HA 0.408 4.758 4.350 0.000 0.000 0.280 5 T C -0.645 173.918 174.700 -0.229 0.000 0.990 5 T CA -0.344 61.665 62.100 -0.151 0.000 0.960 5 T CB 0.957 69.773 68.868 -0.087 0.000 0.939 5 T HN 0.528 nan 8.240 nan 0.000 0.439 6 c N 3.090 121.457 118.600 -0.389 0.000 2.493 6 c HA 0.524 5.094 4.570 0.000 0.000 0.326 6 c C 0.290 174.212 174.090 -0.279 0.000 1.200 6 c CA -1.067 54.928 56.329 -0.557 0.000 1.739 6 c CB 1.355 42.981 42.510 -1.472 0.000 2.300 6 c HN 0.847 nan 8.230 nan 0.000 0.500 7 Q N 0.834 120.613 119.800 -0.036 0.000 2.299 7 Q HA 0.243 4.583 4.340 0.000 0.000 0.246 7 Q C 0.417 176.695 176.000 0.463 0.000 0.935 7 Q CA 0.082 56.013 55.803 0.213 0.000 0.887 7 Q CB 1.332 30.263 28.738 0.322 0.000 1.223 7 Q HN 0.686 nan 8.270 nan 0.000 0.439 8 E N 0.472 120.906 120.200 0.390 0.000 2.465 8 E HA 0.116 4.466 4.350 0.000 0.000 0.209 8 E C -0.326 176.475 176.600 0.334 0.000 0.951 8 E CA 0.106 56.742 56.400 0.392 0.000 0.997 8 E CB 0.704 30.547 29.700 0.237 0.000 1.025 8 E HN 0.487 nan 8.360 nan 0.000 0.500 9 N N 0.820 119.573 118.700 0.089 0.000 2.312 9 N HA 0.326 5.066 4.740 0.000 0.000 0.296 9 N C -0.617 174.472 175.510 -0.701 0.000 1.193 9 N CA -0.537 52.415 53.050 -0.164 0.000 0.773 9 N CB 2.047 40.504 38.487 -0.050 0.000 1.435 9 N HN -0.086 nan 8.380 nan 0.000 0.484 10 L N 1.836 122.679 121.223 -0.633 0.000 2.461 10 L HA 0.240 4.580 4.340 0.000 0.000 0.272 10 L C -1.474 175.173 176.870 -0.371 0.000 1.197 10 L CA -1.110 53.337 54.840 -0.656 0.000 0.836 10 L CB -0.073 41.814 42.059 -0.287 0.000 1.105 10 L HN 0.335 nan 8.230 nan 0.000 0.477 11 P HA 0.337 nan 4.420 nan 0.000 0.284 11 P C -1.233 175.850 177.300 -0.362 0.000 1.258 11 P CA -0.408 62.516 63.100 -0.294 0.000 0.824 11 P CB 0.944 32.572 31.700 -0.121 0.000 1.038 12 F N 0.039 120.009 119.950 0.032 0.000 2.425 12 F HA 0.341 4.868 4.527 0.000 0.000 0.331 12 F C 1.644 177.449 175.800 0.007 0.000 1.085 12 F CA -0.237 57.779 58.000 0.026 0.000 1.028 12 F CB 1.582 40.608 39.000 0.043 0.000 1.177 12 F HN 0.332 nan 8.300 nan 0.000 0.487 13 T N -3.878 110.800 114.554 0.206 0.000 3.091 13 T HA 0.059 4.409 4.350 0.000 0.000 0.277 13 T C 1.186 175.953 174.700 0.112 0.000 0.996 13 T CA 0.121 62.291 62.100 0.117 0.000 0.897 13 T CB -1.061 67.851 68.868 0.073 0.000 1.109 13 T HN 0.759 nan 8.240 nan 0.000 0.534 14 c N 0.543 119.214 118.600 0.119 0.000 2.511 14 c HA 0.461 5.031 4.570 0.000 0.000 0.277 14 c C 2.615 176.779 174.090 0.123 0.000 1.451 14 c CA -0.109 56.279 56.329 0.099 0.000 1.735 14 c CB -1.761 40.775 42.510 0.043 0.000 1.704 14 c HN 0.570 nan 8.230 nan 0.000 0.571 15 G N 0.880 109.707 108.800 0.044 0.000 2.744 15 G HA2 -0.065 3.895 3.960 0.000 0.000 0.211 15 G HA3 -0.065 3.895 3.960 0.000 0.000 0.211 15 G C 0.555 175.620 174.900 0.275 0.000 1.143 15 G CA 0.074 45.166 45.100 -0.013 0.000 0.788 15 G HN 0.569 nan 8.290 nan 0.000 0.534 16 N N 1.391 120.225 118.700 0.223 0.000 2.402 16 N HA 0.072 4.812 4.740 0.000 0.000 0.252 16 N C 1.757 177.409 175.510 0.237 0.000 1.118 16 N CA 0.378 53.551 53.050 0.205 0.000 0.945 16 N CB 1.044 39.607 38.487 0.126 0.000 1.147 16 N HN 0.063 nan 8.380 nan 0.000 0.495 17 T N -0.331 114.373 114.554 0.251 0.000 3.025 17 T HA -0.079 4.271 4.350 0.000 0.000 0.270 17 T C 0.760 175.504 174.700 0.072 0.000 1.126 17 T CA 0.805 63.008 62.100 0.172 0.000 1.105 17 T CB 0.058 68.981 68.868 0.092 0.000 0.884 17 T HN 0.331 nan 8.240 nan 0.000 0.522 18 D N 1.375 121.818 120.400 0.072 0.000 2.234 18 D HA 0.182 4.822 4.640 0.000 0.000 0.205 18 D C 2.188 178.507 176.300 0.032 0.000 0.962 18 D CA 1.095 55.115 54.000 0.035 0.000 0.855 18 D CB -0.100 40.720 40.800 0.034 0.000 0.951 18 D HN 0.625 nan 8.370 nan 0.000 0.500 19 A N -0.127 122.730 122.820 0.060 0.000 1.942 19 A HA 0.194 4.514 4.320 0.000 0.000 0.209 19 A C 0.779 178.400 177.584 0.061 0.000 1.214 19 A CA 0.215 52.282 52.037 0.051 0.000 0.686 19 A CB 0.293 19.329 19.000 0.060 0.000 0.871 19 A HN 0.180 nan 8.150 nan 0.000 0.460 20 L N 1.166 122.464 121.223 0.125 0.000 2.406 20 L HA 0.601 4.941 4.340 0.000 0.000 0.272 20 L C -1.125 175.850 176.870 0.175 0.000 0.980 20 L CA -0.401 54.550 54.840 0.184 0.000 0.831 20 L CB 1.701 43.935 42.059 0.291 0.000 1.253 20 L HN 0.574 nan 8.230 nan 0.000 0.406 21 N N 0.526 119.171 118.700 -0.092 0.000 3.277 21 N HA 0.343 5.083 4.740 0.000 0.000 0.278 21 N C 0.237 175.165 175.510 -0.969 0.000 1.544 21 N CA -0.261 52.343 53.050 -0.744 0.000 0.869 21 N CB 0.584 38.804 38.487 -0.445 0.000 1.584 21 N HN 0.263 nan 8.380 nan 0.000 0.564 22 S N -0.989 113.904 115.700 -1.346 0.000 2.419 22 S HA -0.143 4.327 4.470 0.000 0.000 0.233 22 S C 1.208 175.761 174.600 -0.079 0.000 1.016 22 S CA 1.304 59.081 58.200 -0.705 0.000 0.974 22 S CB -0.882 61.942 63.200 -0.627 0.000 0.786 22 S HN 0.497 nan 8.310 nan 0.000 0.492 23 S N 1.780 117.394 115.700 -0.143 0.000 2.474 23 S HA 0.028 4.498 4.470 0.000 0.000 0.235 23 S C 1.912 176.512 174.600 0.000 0.000 0.997 23 S CA 0.899 59.077 58.200 -0.037 0.000 0.949 23 S CB -0.433 62.724 63.200 -0.071 0.000 0.766 23 S HN 0.669 nan 8.310 nan 0.000 0.517 24 S N 0.850 116.553 115.700 0.005 0.000 2.453 24 S HA 0.140 4.610 4.470 0.000 0.000 0.231 24 S C 0.379 174.865 174.600 -0.190 0.000 1.005 24 S CA 0.662 58.807 58.200 -0.092 0.000 0.949 24 S CB -0.103 63.015 63.200 -0.136 0.000 0.774 24 S HN 0.377 nan 8.310 nan 0.000 0.510 25 F N 1.493 121.394 119.950 -0.082 0.000 2.410 25 F HA 0.423 4.950 4.527 0.000 0.000 0.324 25 F C 1.077 176.865 175.800 -0.019 0.000 1.093 25 F CA -1.212 56.712 58.000 -0.127 0.000 1.028 25 F CB 0.223 39.034 39.000 -0.315 0.000 1.309 25 F HN -0.226 nan 8.300 nan 0.000 0.499 26 S N 0.228 116.062 115.700 0.223 0.000 2.568 26 S HA 0.006 4.476 4.470 0.000 0.000 0.282 26 S C 1.291 176.026 174.600 0.227 0.000 1.338 26 S CA 0.059 58.375 58.200 0.194 0.000 1.045 26 S CB 0.858 64.180 63.200 0.203 0.000 0.873 26 S HN 0.759 nan 8.310 nan 0.000 0.516 27 S N 1.706 117.498 115.700 0.153 0.000 2.407 27 S HA -0.220 4.250 4.470 0.000 0.000 0.235 27 S C 1.188 175.879 174.600 0.151 0.000 1.036 27 S CA 1.600 59.881 58.200 0.135 0.000 1.013 27 S CB -0.464 62.788 63.200 0.088 0.000 0.820 27 S HN 0.882 nan 8.310 nan 0.000 0.476 28 D N -0.293 120.199 120.400 0.153 0.000 2.339 28 D HA 0.077 4.717 4.640 0.000 0.000 0.217 28 D C 0.141 176.517 176.300 0.127 0.000 1.050 28 D CA -0.661 53.415 54.000 0.127 0.000 0.856 28 D CB -0.803 40.057 40.800 0.099 0.000 0.922 28 D HN 0.439 nan 8.370 nan 0.000 0.518 29 F N 1.596 121.553 119.950 0.012 0.000 2.578 29 F HA 0.172 4.699 4.527 0.000 0.000 0.381 29 F C 0.576 176.232 175.800 -0.240 0.000 1.069 29 F CA -0.226 57.699 58.000 -0.126 0.000 1.231 29 F CB 0.356 39.269 39.000 -0.144 0.000 1.086 29 F HN -0.187 nan 8.300 nan 0.000 0.564 30 I N 6.606 126.850 120.570 -0.544 0.000 2.395 30 I HA 0.150 4.320 4.170 0.000 0.000 0.289 30 I C -0.810 175.035 176.117 -0.453 0.000 1.023 30 I CA -0.207 60.897 61.300 -0.327 0.000 1.350 30 I CB 0.592 38.464 38.000 -0.213 0.000 1.409 30 I HN 0.369 nan 8.210 nan 0.000 0.507 31 F N 3.810 123.815 119.950 0.092 0.000 2.529 31 F HA 0.755 5.282 4.527 0.000 0.000 0.320 31 F C 0.578 176.445 175.800 0.112 0.000 1.118 31 F CA -0.394 57.712 58.000 0.177 0.000 0.915 31 F CB 2.024 41.105 39.000 0.135 0.000 1.161 31 F HN 0.506 nan 8.300 nan 0.000 0.445 32 G N 0.929 109.974 108.800 0.408 0.000 2.578 32 G HA2 0.627 4.587 3.960 0.000 0.000 0.302 32 G HA3 0.627 4.587 3.960 0.000 0.000 0.302 32 G C -1.706 173.408 174.900 0.357 0.000 1.243 32 G CA -0.207 45.077 45.100 0.307 0.000 0.843 32 G HN 0.837 nan 8.290 nan 0.000 0.486 33 V N -3.169 116.906 119.914 0.269 0.000 3.167 33 V HA 1.022 5.142 4.120 0.000 0.000 0.310 33 V C -0.007 176.218 176.094 0.219 0.000 1.207 33 V CA -0.448 61.973 62.300 0.201 0.000 1.059 33 V CB 1.146 33.073 31.823 0.173 0.000 1.079 33 V HN 2.231 nan 8.190 nan 0.000 0.446 34 A N 0.733 123.620 122.820 0.110 0.000 2.479 34 A HA 1.067 5.387 4.320 0.000 0.000 0.296 34 A C -0.258 177.254 177.584 -0.121 0.000 1.121 34 A CA 0.024 52.117 52.037 0.093 0.000 0.743 34 A CB 1.811 20.962 19.000 0.253 0.000 1.323 34 A HN 2.463 nan 8.150 nan 0.000 0.415 35 S N -0.640 115.044 115.700 -0.025 0.000 2.672 35 S HA 0.848 5.318 4.470 0.000 0.000 0.271 35 S C -0.652 174.003 174.600 0.091 0.000 1.171 35 S CA 0.117 58.235 58.200 -0.136 0.000 0.817 35 S CB 1.027 64.253 63.200 0.043 0.000 1.150 35 S HN 2.343 nan 8.310 nan 0.000 0.478 36 S N -0.194 115.521 115.700 0.026 0.000 2.546 36 S HA 0.789 5.259 4.470 0.000 0.000 0.274 36 S C 0.994 175.606 174.600 0.021 0.000 1.121 36 S CA -0.332 57.767 58.200 -0.168 0.000 0.887 36 S CB 1.194 63.846 63.200 -0.914 0.000 1.094 36 S HN 1.857 nan 8.310 nan 0.000 0.474 37 A N 1.790 124.686 122.820 0.127 0.000 1.865 37 A HA -0.056 4.264 4.320 0.000 0.000 0.217 37 A C 1.848 179.543 177.584 0.186 0.000 1.191 37 A CA 2.004 54.185 52.037 0.240 0.000 0.623 37 A CB -1.625 17.584 19.000 0.348 0.000 0.826 37 A HN 1.176 nan 8.150 nan 0.000 0.444 38 Y N 0.745 121.106 120.300 0.102 0.000 2.207 38 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 38 Y C 2.480 178.373 175.900 -0.011 0.000 1.156 38 Y CA 2.279 60.427 58.100 0.079 0.000 1.182 38 Y CB -0.346 38.197 38.460 0.139 0.000 0.979 38 Y HN 0.483 nan 8.280 nan 0.000 0.521 39 Q N -0.527 119.199 119.800 -0.124 0.000 2.230 39 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 39 Q C 1.965 177.936 176.000 -0.048 0.000 0.963 39 Q CA 1.722 57.428 55.803 -0.163 0.000 0.866 39 Q CB 0.042 28.672 28.738 -0.179 0.000 0.931 39 Q HN 0.786 nan 8.270 nan 0.000 0.452 40 I N -4.250 116.328 120.570 0.012 0.000 4.471 40 I HA 0.157 4.327 4.170 0.000 0.000 0.326 40 I C 1.403 177.595 176.117 0.124 0.000 1.300 40 I CA 0.025 61.384 61.300 0.099 0.000 1.237 40 I CB 0.256 38.336 38.000 0.132 0.000 1.195 40 I HN -0.105 nan 8.210 nan 0.000 0.427 41 E N 2.599 122.859 120.200 0.099 0.000 2.033 41 E HA 0.303 4.653 4.350 0.000 0.000 0.189 41 E C 1.027 177.655 176.600 0.047 0.000 0.979 41 E CA 0.905 57.371 56.400 0.110 0.000 0.802 41 E CB -0.082 29.678 29.700 0.101 0.000 0.763 41 E HN 0.631 nan 8.360 nan 0.000 0.449 42 G N 0.005 108.780 108.800 -0.041 0.000 2.619 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 42 G C 0.493 175.321 174.900 -0.120 0.000 1.256 42 G CA -0.142 44.910 45.100 -0.080 0.000 0.826 42 G HN 0.145 nan 8.290 nan 0.000 0.619 43 T N -0.918 113.567 114.554 -0.116 0.000 3.067 43 T HA 0.232 4.582 4.350 0.000 0.000 0.261 43 T C 1.786 176.357 174.700 -0.215 0.000 1.110 43 T CA 0.988 63.022 62.100 -0.110 0.000 1.113 43 T CB 0.075 68.906 68.868 -0.060 0.000 0.917 43 T HN 1.315 nan 8.240 nan 0.000 0.499 44 I N 2.152 122.527 120.570 -0.325 0.000 2.821 44 I HA 0.310 4.480 4.170 0.000 0.000 0.294 44 I C 1.373 177.019 176.117 -0.784 0.000 1.210 44 I CA 1.499 62.492 61.300 -0.512 0.000 1.430 44 I CB -0.168 37.479 38.000 -0.588 0.000 1.356 44 I HN 0.590 nan 8.210 nan 0.000 0.563 45 G N 5.968 114.458 108.800 -0.516 0.000 2.162 45 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 45 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 45 G C 0.148 174.937 174.900 -0.184 0.000 0.976 45 G CA 0.572 45.441 45.100 -0.384 0.000 0.655 45 G HN 0.964 nan 8.290 nan 0.000 0.533 46 R N -0.830 119.580 120.500 -0.150 0.000 2.836 46 R HA 0.759 5.099 4.340 0.000 0.000 0.269 46 R C 0.628 176.921 176.300 -0.012 0.000 1.010 46 R CA -0.428 55.654 56.100 -0.030 0.000 0.930 46 R CB 0.615 30.924 30.300 0.015 0.000 1.218 46 R HN 0.620 nan 8.270 nan 0.000 0.473 47 G N 0.812 109.629 108.800 0.029 0.000 2.621 47 G HA2 0.391 4.351 3.960 0.000 0.000 0.271 47 G HA3 0.391 4.351 3.960 0.000 0.000 0.271 47 G C -0.479 174.427 174.900 0.009 0.000 1.236 47 G CA -1.123 43.983 45.100 0.010 0.000 0.958 47 G HN 0.365 nan 8.290 nan 0.000 0.512 48 L N 0.764 121.976 121.223 -0.018 0.000 2.334 48 L HA 0.351 4.691 4.340 0.000 0.000 0.277 48 L C 0.115 176.974 176.870 -0.017 0.000 1.075 48 L CA -0.870 53.957 54.840 -0.021 0.000 0.804 48 L CB 1.414 43.432 42.059 -0.069 0.000 1.174 48 L HN 0.787 nan 8.230 nan 0.000 0.438 49 N N 1.516 120.234 118.700 0.030 0.000 2.653 49 N HA 0.360 5.100 4.740 0.000 0.000 0.294 49 N C 0.642 176.155 175.510 0.006 0.000 1.305 49 N CA -0.995 52.072 53.050 0.028 0.000 0.827 49 N CB 0.819 39.384 38.487 0.129 0.000 1.415 49 N HN 0.614 nan 8.380 nan 0.000 0.546 50 I N -4.450 116.112 120.570 -0.012 0.000 2.700 50 I HA 0.071 4.241 4.170 0.000 0.000 0.261 50 I C 0.699 176.716 176.117 -0.167 0.000 1.219 50 I CA 0.769 62.011 61.300 -0.096 0.000 1.463 50 I CB -0.248 37.668 38.000 -0.139 0.000 1.092 50 I HN 0.451 nan 8.210 nan 0.000 0.452 51 W N 2.110 123.336 121.300 -0.123 0.000 2.476 51 W HA -0.049 4.611 4.660 0.000 0.000 0.281 51 W C 2.247 178.683 176.519 -0.139 0.000 1.230 51 W CA 0.903 58.087 57.345 -0.269 0.000 1.287 51 W CB -0.009 28.945 29.460 -0.842 0.000 1.108 51 W HN 0.150 nan 8.180 nan 0.000 0.567 52 D N -0.719 119.759 120.400 0.129 0.000 2.097 52 D HA -0.128 4.512 4.640 0.000 0.000 0.197 52 D C 2.345 178.675 176.300 0.050 0.000 0.984 52 D CA 1.811 55.900 54.000 0.148 0.000 0.826 52 D CB -1.060 39.743 40.800 0.006 0.000 0.973 52 D HN 0.243 nan 8.370 nan 0.000 0.460 53 G N 0.473 109.268 108.800 -0.010 0.000 2.446 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 53 G C 1.500 176.424 174.900 0.040 0.000 1.168 53 G CA 0.409 45.487 45.100 -0.037 0.000 0.771 53 G HN 0.215 nan 8.290 nan 0.000 0.551 54 F N 2.652 122.536 119.950 -0.110 0.000 2.102 54 F HA -0.126 4.401 4.527 0.000 0.000 0.298 54 F C 3.086 178.926 175.800 0.066 0.000 1.105 54 F CA 2.404 60.365 58.000 -0.065 0.000 1.239 54 F CB -0.686 38.069 39.000 -0.408 0.000 0.991 54 F HN 0.228 nan 8.300 nan 0.000 0.474 55 T N -2.734 111.922 114.554 0.170 0.000 2.915 55 T HA -0.201 4.149 4.350 0.000 0.000 0.269 55 T C 1.601 176.287 174.700 -0.024 0.000 1.071 55 T CA 1.937 64.106 62.100 0.114 0.000 1.132 55 T CB -0.779 68.280 68.868 0.318 0.000 0.878 55 T HN 0.407 nan 8.240 nan 0.000 0.479 56 H N 0.364 119.383 119.070 -0.085 0.000 2.465 56 H HA 0.379 4.935 4.556 0.000 0.000 0.289 56 H C 2.486 177.678 175.328 -0.226 0.000 1.022 56 H CA 0.950 56.926 56.048 -0.119 0.000 1.340 56 H CB -0.065 29.651 29.762 -0.076 0.000 1.437 56 H HN 0.290 nan 8.280 nan 0.000 0.539 57 R N -0.208 120.158 120.500 -0.224 0.000 2.127 57 R HA -0.025 4.315 4.340 0.000 0.000 0.217 57 R C -0.293 175.549 176.300 -0.763 0.000 1.074 57 R CA 0.833 56.612 56.100 -0.535 0.000 0.991 57 R CB 0.337 30.195 30.300 -0.738 0.000 0.895 57 R HN 0.230 nan 8.270 nan 0.000 0.450 58 Y N 0.490 120.589 120.300 -0.334 0.000 2.747 58 Y HA 0.331 4.881 4.550 0.000 0.000 0.362 58 Y C -1.850 173.783 175.900 -0.446 0.000 1.026 58 Y CA -2.803 55.050 58.100 -0.412 0.000 1.135 58 Y CB 1.474 39.569 38.460 -0.608 0.000 1.175 58 Y HN 0.086 nan 8.280 nan 0.000 0.643 59 P HA -0.240 nan 4.420 nan 0.000 0.216 59 P C 1.082 178.021 177.300 -0.601 0.000 1.150 59 P CA 1.789 64.596 63.100 -0.488 0.000 0.843 59 P CB 0.387 31.718 31.700 -0.616 0.000 0.787 60 N N 0.927 119.350 118.700 -0.461 0.000 2.289 60 N HA -0.162 4.578 4.740 0.000 0.000 0.184 60 N C 1.379 176.870 175.510 -0.032 0.000 1.016 60 N CA 1.312 54.259 53.050 -0.171 0.000 0.872 60 N CB -0.736 37.736 38.487 -0.024 0.000 0.973 60 N HN 0.248 nan 8.380 nan 0.000 0.433 61 K N 0.405 120.750 120.400 -0.091 0.000 2.361 61 K HA 0.074 4.394 4.320 0.000 0.000 0.196 61 K C 2.104 178.800 176.600 0.160 0.000 1.039 61 K CA 0.796 57.077 56.287 -0.009 0.000 1.001 61 K CB 0.124 32.495 32.500 -0.214 0.000 0.795 61 K HN 0.349 nan 8.250 nan 0.000 0.495 62 S N 0.060 115.826 115.700 0.110 0.000 2.406 62 S HA 0.025 4.495 4.470 0.000 0.000 0.228 62 S C 0.918 175.762 174.600 0.407 0.000 1.020 62 S CA 0.532 58.952 58.200 0.367 0.000 0.965 62 S CB 0.100 63.438 63.200 0.229 0.000 0.798 62 S HN 0.285 nan 8.310 nan 0.000 0.488 63 G N 0.052 109.010 108.800 0.263 0.000 2.340 63 G HA2 0.410 4.370 3.960 0.000 0.000 0.298 63 G HA3 0.410 4.370 3.960 0.000 0.000 0.298 63 G C -3.046 171.992 174.900 0.230 0.000 1.498 63 G CA -0.588 44.647 45.100 0.224 0.000 0.847 63 G HN -0.102 nan 8.290 nan 0.000 0.594 64 P HA 0.016 nan 4.420 nan 0.000 0.220 64 P C 1.074 178.457 177.300 0.139 0.000 1.148 64 P CA 1.668 64.861 63.100 0.155 0.000 0.803 64 P CB 0.201 31.959 31.700 0.096 0.000 0.782 65 D N -2.997 117.490 120.400 0.144 0.000 2.339 65 D HA -0.077 4.563 4.640 0.000 0.000 0.217 65 D C 0.217 176.621 176.300 0.173 0.000 1.050 65 D CA -0.182 53.874 54.000 0.093 0.000 0.856 65 D CB -1.431 39.438 40.800 0.116 0.000 0.922 65 D HN 0.321 nan 8.370 nan 0.000 0.518 66 H N -1.730 117.390 119.070 0.083 0.000 3.047 66 H HA -0.115 4.441 4.556 0.000 0.000 0.263 66 H C 0.886 176.264 175.328 0.084 0.000 1.168 66 H CA -0.107 55.979 56.048 0.063 0.000 1.152 66 H CB -1.382 28.389 29.762 0.015 0.000 1.278 66 H HN 0.393 nan 8.280 nan 0.000 0.339 67 G N 0.837 109.804 108.800 0.278 0.000 2.527 67 G HA2 0.336 4.296 3.960 0.000 0.000 0.248 67 G HA3 0.336 4.296 3.960 0.000 0.000 0.248 67 G C 0.323 175.350 174.900 0.212 0.000 1.231 67 G CA 0.284 45.574 45.100 0.317 0.000 0.838 67 G HN 0.515 nan 8.290 nan 0.000 0.570 68 N N -1.674 117.066 118.700 0.067 0.000 3.204 68 N HA 0.509 5.249 4.740 0.000 0.000 0.285 68 N C 0.518 175.748 175.510 -0.467 0.000 1.536 68 N CA -0.249 52.579 53.050 -0.371 0.000 0.832 68 N CB 0.779 39.229 38.487 -0.062 0.000 1.645 68 N HN 0.453 nan 8.380 nan 0.000 0.586 69 G N -1.335 107.080 108.800 -0.643 0.000 3.383 69 G HA2 0.037 3.997 3.960 0.000 0.000 0.251 69 G HA3 0.037 3.997 3.960 0.000 0.000 0.251 69 G C -0.089 174.615 174.900 -0.327 0.000 1.203 69 G CA -0.157 44.499 45.100 -0.741 0.000 0.852 69 G HN 0.536 nan 8.290 nan 0.000 0.531 70 D N 0.918 121.269 120.400 -0.081 0.000 2.116 70 D HA -0.123 4.517 4.640 0.000 0.000 0.193 70 D C 2.712 178.994 176.300 -0.030 0.000 0.998 70 D CA 2.177 56.176 54.000 -0.002 0.000 0.836 70 D CB 0.167 41.006 40.800 0.066 0.000 0.951 70 D HN 0.476 nan 8.370 nan 0.000 0.449 71 T N -5.207 109.341 114.554 -0.010 0.000 3.115 71 T HA 0.131 4.481 4.350 0.000 0.000 0.256 71 T C 1.268 176.009 174.700 0.068 0.000 0.970 71 T CA 0.912 63.022 62.100 0.016 0.000 1.010 71 T CB 0.269 69.150 68.868 0.022 0.000 1.151 71 T HN 0.123 nan 8.240 nan 0.000 0.479 72 T N 1.415 116.023 114.554 0.089 0.000 7.087 72 T HA -0.384 3.966 4.350 0.000 0.000 0.579 72 T C 1.461 176.391 174.700 0.383 0.000 1.270 72 T CA 3.034 65.263 62.100 0.215 0.000 3.010 72 T CB -1.637 67.357 68.868 0.211 0.000 2.108 72 T HN 1.305 nan 8.240 nan 0.000 0.373 73 C N 1.213 120.803 119.300 0.484 0.000 2.539 73 C HA 0.415 4.875 4.460 0.000 0.000 0.271 73 C C 1.126 176.310 174.990 0.324 0.000 1.412 73 C CA 0.824 60.094 59.018 0.420 0.000 1.729 73 C CB -1.776 26.144 27.740 0.301 0.000 1.739 73 C HN 1.059 nan 8.230 nan 0.000 0.570 74 D N 1.006 121.563 120.400 0.262 0.000 2.737 74 D HA -0.163 4.478 4.640 0.000 0.000 0.238 74 D C 0.979 177.405 176.300 0.211 0.000 1.157 74 D CA 0.944 55.067 54.000 0.206 0.000 0.694 74 D CB -1.419 39.496 40.800 0.192 0.000 1.021 74 D HN 0.597 nan 8.370 nan 0.000 0.420 75 S N -0.514 115.328 115.700 0.237 0.000 2.555 75 S HA -0.043 4.427 4.470 0.000 0.000 0.230 75 S C 1.356 176.165 174.600 0.348 0.000 0.978 75 S CA 0.351 58.719 58.200 0.280 0.000 0.934 75 S CB -0.163 63.205 63.200 0.280 0.000 0.766 75 S HN 0.566 nan 8.310 nan 0.000 0.533 76 F N 2.545 122.541 119.950 0.077 0.000 2.113 76 F HA -0.116 4.411 4.527 0.000 0.000 0.297 76 F C 2.241 178.141 175.800 0.167 0.000 1.103 76 F CA 1.473 59.450 58.000 -0.039 0.000 1.248 76 F CB -0.431 38.425 39.000 -0.241 0.000 0.999 76 F HN 0.099 nan 8.300 nan 0.000 0.475 77 S N -1.361 114.302 115.700 -0.061 0.000 2.406 77 S HA -0.061 4.409 4.470 0.000 0.000 0.224 77 S C 0.685 175.009 174.600 -0.460 0.000 1.030 77 S CA 0.521 58.492 58.200 -0.383 0.000 0.958 77 S CB -0.379 62.381 63.200 -0.733 0.000 0.811 77 S HN 0.425 nan 8.310 nan 0.000 0.489 78 Y N 2.191 122.515 120.300 0.040 0.000 2.746 78 Y HA 0.219 4.769 4.550 0.000 0.000 0.312 78 Y C 1.410 177.238 175.900 -0.121 0.000 1.117 78 Y CA -1.827 56.210 58.100 -0.105 0.000 1.324 78 Y CB -1.246 37.178 38.460 -0.060 0.000 1.173 78 Y HN 0.463 nan 8.280 nan 0.000 0.529 79 W N -0.193 121.129 121.300 0.037 0.000 2.350 79 W HA -0.242 4.418 4.660 0.000 0.000 0.289 79 W C 1.378 177.854 176.519 -0.072 0.000 1.215 79 W CA 1.434 58.760 57.345 -0.031 0.000 1.236 79 W CB -0.860 28.513 29.460 -0.145 0.000 1.130 79 W HN 0.240 nan 8.180 nan 0.000 0.541 80 Q N 1.657 120.898 119.800 -0.932 0.000 2.170 80 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 80 Q C 2.074 177.866 176.000 -0.345 0.000 0.976 80 Q CA 1.947 57.270 55.803 -0.800 0.000 0.858 80 Q CB -0.338 27.781 28.738 -1.032 0.000 0.907 80 Q HN -0.011 nan 8.270 nan 0.000 0.433 81 K N 0.570 120.823 120.400 -0.244 0.000 2.148 81 K HA -0.094 4.226 4.320 0.000 0.000 0.204 81 K C 1.474 177.995 176.600 -0.132 0.000 1.050 81 K CA 1.191 57.383 56.287 -0.158 0.000 0.942 81 K CB -0.203 32.224 32.500 -0.121 0.000 0.724 81 K HN 0.350 nan 8.250 nan 0.000 0.446 82 D N 1.003 121.338 120.400 -0.108 0.000 2.097 82 D HA -0.063 4.577 4.640 0.000 0.000 0.197 82 D C 2.056 178.226 176.300 -0.217 0.000 0.984 82 D CA 0.767 54.680 54.000 -0.146 0.000 0.826 82 D CB -0.210 40.530 40.800 -0.101 0.000 0.973 82 D HN 0.149 nan 8.370 nan 0.000 0.460 83 I N 1.295 121.766 120.570 -0.165 0.000 2.286 83 I HA -0.235 3.935 4.170 0.000 0.000 0.248 83 I C 1.708 177.746 176.117 -0.131 0.000 1.115 83 I CA 1.011 62.226 61.300 -0.142 0.000 1.392 83 I CB -0.177 37.790 38.000 -0.056 0.000 1.065 83 I HN -0.116 nan 8.210 nan 0.000 0.418 84 D N 0.586 120.906 120.400 -0.134 0.000 2.144 84 D HA -0.127 4.513 4.640 0.000 0.000 0.199 84 D C 2.372 178.610 176.300 -0.103 0.000 0.984 84 D CA 1.074 55.006 54.000 -0.114 0.000 0.834 84 D CB -0.286 40.441 40.800 -0.122 0.000 0.955 84 D HN 0.154 nan 8.370 nan 0.000 0.465 85 V N 0.962 120.807 119.914 -0.116 0.000 2.343 85 V HA -0.205 3.915 4.120 0.000 0.000 0.247 85 V C 2.626 178.666 176.094 -0.091 0.000 1.051 85 V CA 1.110 63.352 62.300 -0.097 0.000 1.036 85 V CB -0.444 31.317 31.823 -0.105 0.000 0.654 85 V HN 0.171 nan 8.190 nan 0.000 0.451 86 L N 0.011 121.156 121.223 -0.130 0.000 2.046 86 L HA -0.197 4.143 4.340 0.000 0.000 0.208 86 L C 2.380 179.209 176.870 -0.068 0.000 1.077 86 L CA 1.934 56.710 54.840 -0.107 0.000 0.747 86 L CB -0.624 41.335 42.059 -0.167 0.000 0.896 86 L HN 0.381 nan 8.230 nan 0.000 0.432 87 D N 0.013 120.371 120.400 -0.070 0.000 2.117 87 D HA -0.245 4.395 4.640 0.000 0.000 0.197 87 D C 2.107 178.375 176.300 -0.053 0.000 0.987 87 D CA 1.229 55.197 54.000 -0.053 0.000 0.829 87 D CB 0.138 40.906 40.800 -0.053 0.000 0.961 87 D HN 0.284 nan 8.370 nan 0.000 0.460 88 E N -0.517 119.648 120.200 -0.058 0.000 2.110 88 E HA -0.129 4.221 4.350 0.000 0.000 0.193 88 E C 2.151 178.717 176.600 -0.057 0.000 0.988 88 E CA 0.639 57.007 56.400 -0.053 0.000 0.804 88 E CB -0.087 29.583 29.700 -0.050 0.000 0.745 88 E HN 0.337 nan 8.360 nan 0.000 0.458 89 L N 0.490 121.677 121.223 -0.060 0.000 2.376 89 L HA -0.046 4.294 4.340 0.000 0.000 0.219 89 L C 0.889 177.687 176.870 -0.120 0.000 1.133 89 L CA 0.217 55.005 54.840 -0.088 0.000 0.816 89 L CB -0.194 41.827 42.059 -0.064 0.000 0.933 89 L HN 0.255 nan 8.230 nan 0.000 0.449 90 N N 0.001 118.653 118.700 -0.080 0.000 2.747 90 N HA -0.170 4.570 4.740 0.000 0.000 0.249 90 N C 0.042 175.520 175.510 -0.054 0.000 1.107 90 N CA 0.680 53.691 53.050 -0.064 0.000 0.707 90 N CB -0.805 37.635 38.487 -0.078 0.000 1.054 90 N HN 0.362 nan 8.380 nan 0.000 0.555 91 A N -0.572 122.224 122.820 -0.041 0.000 2.445 91 A HA 0.427 4.747 4.320 0.000 0.000 0.242 91 A C 1.493 179.109 177.584 0.053 0.000 1.075 91 A CA 0.761 52.803 52.037 0.008 0.000 0.777 91 A CB 0.171 19.194 19.000 0.039 0.000 1.013 91 A HN 0.679 nan 8.150 nan 0.000 0.493 92 T N -0.764 113.847 114.554 0.094 0.000 3.054 92 T HA 0.499 4.849 4.350 0.000 0.000 0.255 92 T C 0.574 175.348 174.700 0.123 0.000 1.035 92 T CA 0.379 62.537 62.100 0.096 0.000 0.941 92 T CB 0.075 69.000 68.868 0.095 0.000 1.026 92 T HN 1.392 nan 8.240 nan 0.000 0.533 93 G N 0.115 109.003 108.800 0.146 0.000 2.696 93 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 93 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 93 G C -2.459 172.602 174.900 0.268 0.000 1.398 93 G CA -0.871 44.350 45.100 0.202 0.000 0.920 93 G HN 0.178 nan 8.290 nan 0.000 0.492 94 Y N 1.190 121.595 120.300 0.176 0.000 2.362 94 Y HA 0.649 5.199 4.550 0.000 0.000 0.326 94 Y C -0.601 175.436 175.900 0.230 0.000 1.083 94 Y CA -1.425 56.776 58.100 0.168 0.000 1.073 94 Y CB 1.768 40.340 38.460 0.187 0.000 1.211 94 Y HN 0.672 nan 8.280 nan 0.000 0.433 95 R N 7.137 127.513 120.500 -0.206 0.000 2.255 95 R HA 0.650 4.990 4.340 0.000 0.000 0.326 95 R C -1.674 174.329 176.300 -0.496 0.000 0.986 95 R CA -0.378 55.557 56.100 -0.275 0.000 0.847 95 R CB 0.556 30.787 30.300 -0.115 0.000 1.111 95 R HN 0.582 nan 8.270 nan 0.000 0.452 96 F N 0.788 120.434 119.950 -0.507 0.000 2.650 96 F HA 0.665 5.192 4.527 0.000 0.000 0.320 96 F C -1.116 174.618 175.800 -0.110 0.000 1.091 96 F CA -1.086 56.695 58.000 -0.365 0.000 0.962 96 F CB 1.487 40.234 39.000 -0.421 0.000 1.363 96 F HN 0.436 nan 8.300 nan 0.000 0.482 97 S N 1.054 116.858 115.700 0.174 0.000 2.568 97 S HA 0.762 5.232 4.470 0.000 0.000 0.302 97 S C -1.003 173.737 174.600 0.233 0.000 1.082 97 S CA -0.760 57.504 58.200 0.107 0.000 1.009 97 S CB 1.519 64.823 63.200 0.173 0.000 1.069 97 S HN 0.738 nan 8.310 nan 0.000 0.500 98 I N 2.058 122.672 120.570 0.074 0.000 2.353 98 I HA 0.440 4.610 4.170 0.000 0.000 0.293 98 I C 0.528 176.810 176.117 0.274 0.000 0.992 98 I CA -0.703 60.525 61.300 -0.120 0.000 1.268 98 I CB 1.425 39.263 38.000 -0.271 0.000 1.387 98 I HN 0.902 nan 8.210 nan 0.000 0.478 99 A N 7.087 130.157 122.820 0.416 0.000 2.350 99 A HA 0.021 4.341 4.320 0.000 0.000 0.293 99 A C 0.712 178.589 177.584 0.489 0.000 1.231 99 A CA -0.404 51.913 52.037 0.466 0.000 0.883 99 A CB -0.065 19.204 19.000 0.449 0.000 1.133 99 A HN 0.974 nan 8.150 nan 0.000 0.533 100 W N 2.907 124.307 121.300 0.168 0.000 2.321 100 W HA -0.188 4.472 4.660 0.000 0.000 0.306 100 W C 1.652 178.186 176.519 0.025 0.000 1.217 100 W CA 2.189 59.434 57.345 -0.166 0.000 1.257 100 W CB -0.791 28.415 29.460 -0.423 0.000 1.145 100 W HN 0.589 nan 8.180 nan 0.000 0.509 101 S N -0.169 115.726 115.700 0.325 0.000 2.474 101 S HA -0.150 4.320 4.470 0.000 0.000 0.235 101 S C 1.847 176.582 174.600 0.224 0.000 0.997 101 S CA 1.256 59.573 58.200 0.195 0.000 0.949 101 S CB -0.203 63.074 63.200 0.128 0.000 0.766 101 S HN 0.344 nan 8.310 nan 0.000 0.517 102 R N 1.134 121.820 120.500 0.311 0.000 2.100 102 R HA 0.127 4.467 4.340 0.000 0.000 0.220 102 R C 2.180 178.683 176.300 0.339 0.000 1.091 102 R CA 1.045 57.323 56.100 0.297 0.000 0.986 102 R CB -0.105 30.421 30.300 0.376 0.000 0.888 102 R HN 0.589 nan 8.270 nan 0.000 0.444 103 I N -2.586 118.241 120.570 0.428 0.000 3.228 103 I HA 0.248 4.418 4.170 0.000 0.000 0.279 103 I C 0.321 176.631 176.117 0.321 0.000 1.221 103 I CA 0.512 62.051 61.300 0.397 0.000 1.458 103 I CB 0.559 38.844 38.000 0.476 0.000 1.105 103 I HN -0.090 nan 8.210 nan 0.000 0.445 104 I N 1.889 122.672 120.570 0.355 0.000 2.796 104 I HA 0.307 4.477 4.170 0.000 0.000 0.279 104 I C -2.095 174.171 176.117 0.249 0.000 1.289 104 I CA -1.385 60.103 61.300 0.312 0.000 1.021 104 I CB 1.225 39.469 38.000 0.407 0.000 1.414 104 I HN -0.201 nan 8.210 nan 0.000 0.562 105 P HA -0.129 nan 4.420 nan 0.000 0.217 105 P C 1.155 178.479 177.300 0.040 0.000 1.148 105 P CA 1.443 64.597 63.100 0.090 0.000 0.828 105 P CB 0.088 31.831 31.700 0.073 0.000 0.783 106 R N -1.620 118.917 120.500 0.061 0.000 2.335 106 R HA 0.240 4.580 4.340 0.000 0.000 0.223 106 R C 1.624 177.938 176.300 0.024 0.000 0.940 106 R CA 0.573 56.691 56.100 0.030 0.000 1.086 106 R CB -0.486 29.840 30.300 0.044 0.000 1.073 106 R HN 0.182 nan 8.270 nan 0.000 0.504 107 G N 1.878 110.698 108.800 0.033 0.000 4.148 107 G HA2 -0.425 3.535 3.960 0.000 0.000 0.221 107 G HA3 -0.425 3.535 3.960 0.000 0.000 0.221 107 G C 0.233 175.307 174.900 0.290 0.000 1.373 107 G CA 0.469 45.576 45.100 0.013 0.000 0.940 107 G HN 0.383 nan 8.290 nan 0.000 0.610 108 K N 1.731 122.244 120.400 0.189 0.000 2.312 108 K HA 0.487 4.807 4.320 0.000 0.000 0.287 108 K C 1.612 178.321 176.600 0.181 0.000 1.062 108 K CA 0.019 56.428 56.287 0.204 0.000 0.934 108 K CB 0.660 33.243 32.500 0.139 0.000 1.027 108 K HN 0.389 nan 8.250 nan 0.000 0.478 109 R N 2.219 122.829 120.500 0.184 0.000 2.139 109 R HA -0.160 4.180 4.340 0.000 0.000 0.243 109 R C 1.594 177.951 176.300 0.095 0.000 1.145 109 R CA 2.266 58.447 56.100 0.137 0.000 0.976 109 R CB -0.139 30.218 30.300 0.096 0.000 0.866 109 R HN 0.815 nan 8.270 nan 0.000 0.449 110 S N -0.151 115.597 115.700 0.081 0.000 2.469 110 S HA -0.098 4.372 4.470 0.000 0.000 0.238 110 S C 1.590 176.225 174.600 0.059 0.000 0.998 110 S CA 0.730 58.966 58.200 0.060 0.000 0.957 110 S CB -0.189 63.041 63.200 0.051 0.000 0.764 110 S HN 0.422 nan 8.310 nan 0.000 0.514 111 R N 1.372 121.915 120.500 0.071 0.000 2.313 111 R HA 0.360 4.700 4.340 0.000 0.000 0.199 111 R C 1.008 177.347 176.300 0.065 0.000 0.958 111 R CA 0.398 56.536 56.100 0.063 0.000 1.047 111 R CB -0.186 30.152 30.300 0.064 0.000 0.955 111 R HN 0.570 nan 8.270 nan 0.000 0.481 112 G N 0.199 109.044 108.800 0.074 0.000 2.539 112 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 112 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 112 G C -0.752 174.207 174.900 0.098 0.000 1.258 112 G CA -0.556 44.589 45.100 0.075 0.000 0.846 112 G HN 0.154 nan 8.290 nan 0.000 0.647 113 V N -1.585 118.387 119.914 0.097 0.000 2.919 113 V HA 0.900 5.020 4.120 0.000 0.000 0.316 113 V C 0.153 176.321 176.094 0.123 0.000 1.077 113 V CA -1.099 61.275 62.300 0.123 0.000 0.977 113 V CB 2.167 34.058 31.823 0.114 0.000 1.039 113 V HN 1.272 nan 8.190 nan 0.000 0.441 114 N N 1.454 120.245 118.700 0.152 0.000 2.558 114 N HA 0.209 4.949 4.740 0.000 0.000 0.233 114 N C 0.622 176.230 175.510 0.163 0.000 1.038 114 N CA -0.073 53.065 53.050 0.146 0.000 0.934 114 N CB 1.215 39.796 38.487 0.158 0.000 1.175 114 N HN 0.923 nan 8.380 nan 0.000 0.512 115 E N 2.753 123.034 120.200 0.136 0.000 2.118 115 E HA -0.136 4.214 4.350 0.000 0.000 0.195 115 E C 0.963 177.663 176.600 0.166 0.000 0.992 115 E CA 1.468 57.955 56.400 0.144 0.000 0.804 115 E CB 0.250 30.018 29.700 0.112 0.000 0.741 115 E HN 0.404 nan 8.360 nan 0.000 0.458 116 K N -0.644 119.846 120.400 0.150 0.000 2.148 116 K HA -0.002 4.318 4.320 0.000 0.000 0.204 116 K C 2.066 178.783 176.600 0.194 0.000 1.050 116 K CA 1.126 57.507 56.287 0.157 0.000 0.942 116 K CB -0.757 31.829 32.500 0.142 0.000 0.724 116 K HN 0.283 nan 8.250 nan 0.000 0.446 117 G N 1.213 110.140 108.800 0.212 0.000 2.402 117 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 117 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 117 G C 1.694 176.805 174.900 0.352 0.000 1.162 117 G CA 0.351 45.606 45.100 0.258 0.000 0.777 117 G HN 0.199 nan 8.290 nan 0.000 0.539 118 I N 0.959 121.745 120.570 0.360 0.000 2.226 118 I HA -0.126 4.044 4.170 0.000 0.000 0.245 118 I C 2.188 178.524 176.117 0.365 0.000 1.100 118 I CA 1.062 62.622 61.300 0.433 0.000 1.374 118 I CB -0.150 38.010 38.000 0.268 0.000 1.057 118 I HN 0.042 nan 8.210 nan 0.000 0.413 119 D N 0.098 120.678 120.400 0.300 0.000 2.144 119 D HA -0.234 4.406 4.640 0.000 0.000 0.199 119 D C 1.892 178.226 176.300 0.057 0.000 0.984 119 D CA 1.248 55.397 54.000 0.248 0.000 0.834 119 D CB -0.322 40.575 40.800 0.163 0.000 0.955 119 D HN 0.367 nan 8.370 nan 0.000 0.465 120 Y N 0.708 120.916 120.300 -0.153 0.000 2.128 120 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 120 Y C 1.954 177.493 175.900 -0.602 0.000 1.154 120 Y CA 1.652 59.467 58.100 -0.475 0.000 1.149 120 Y CB -0.632 37.518 38.460 -0.517 0.000 0.976 120 Y HN -0.036 nan 8.280 nan 0.000 0.505 121 Y N -0.854 119.272 120.300 -0.290 0.000 2.314 121 Y HA -0.180 4.370 4.550 0.000 0.000 0.293 121 Y C 2.741 178.395 175.900 -0.411 0.000 1.129 121 Y CA 1.508 59.294 58.100 -0.522 0.000 1.201 121 Y CB -0.840 37.241 38.460 -0.631 0.000 0.999 121 Y HN 0.246 nan 8.280 nan 0.000 0.541 122 H N -0.837 118.264 119.070 0.053 0.000 2.352 122 H HA -0.104 4.452 4.556 0.000 0.000 0.299 122 H C 2.424 177.670 175.328 -0.136 0.000 1.097 122 H CA 1.341 57.449 56.048 0.099 0.000 1.311 122 H CB -0.801 29.059 29.762 0.163 0.000 1.377 122 H HN 0.429 nan 8.280 nan 0.000 0.504 123 G N 0.786 109.447 108.800 -0.230 0.000 2.418 123 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 123 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 123 G C 1.887 176.406 174.900 -0.636 0.000 1.158 123 G CA 0.774 45.584 45.100 -0.482 0.000 0.771 123 G HN 0.328 nan 8.290 nan 0.000 0.545 124 L N 0.780 121.495 121.223 -0.847 0.000 2.017 124 L HA 0.083 4.423 4.340 0.000 0.000 0.208 124 L C 2.668 179.400 176.870 -0.229 0.000 1.073 124 L CA 1.420 55.900 54.840 -0.600 0.000 0.745 124 L CB -0.497 41.076 42.059 -0.809 0.000 0.894 124 L HN 0.264 nan 8.230 nan 0.000 0.432 125 I N -1.096 119.379 120.570 -0.158 0.000 2.226 125 I HA -0.300 3.870 4.170 0.000 0.000 0.245 125 I C 2.691 178.838 176.117 0.050 0.000 1.100 125 I CA 1.533 62.846 61.300 0.022 0.000 1.374 125 I CB -0.549 37.505 38.000 0.090 0.000 1.057 125 I HN 0.371 nan 8.210 nan 0.000 0.413 126 S N 0.708 116.431 115.700 0.037 0.000 2.368 126 S HA -0.142 4.328 4.470 0.000 0.000 0.225 126 S C 2.126 176.764 174.600 0.064 0.000 1.030 126 S CA 1.669 59.902 58.200 0.056 0.000 0.999 126 S CB -0.643 62.584 63.200 0.046 0.000 0.844 126 S HN 0.561 nan 8.310 nan 0.000 0.459 127 G N 1.204 110.052 108.800 0.080 0.000 2.408 127 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 127 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 127 G C 1.424 176.379 174.900 0.092 0.000 1.150 127 G CA 0.751 45.931 45.100 0.133 0.000 0.776 127 G HN 0.512 nan 8.290 nan 0.000 0.542 128 L N 0.028 121.303 121.223 0.085 0.000 2.027 128 L HA 0.029 4.369 4.340 0.000 0.000 0.206 128 L C 2.829 179.746 176.870 0.078 0.000 1.074 128 L CA 0.729 55.624 54.840 0.090 0.000 0.745 128 L CB -0.341 41.806 42.059 0.147 0.000 0.898 128 L HN 0.164 nan 8.230 nan 0.000 0.433 129 I N -0.197 120.417 120.570 0.074 0.000 2.286 129 I HA -0.295 3.875 4.170 0.000 0.000 0.248 129 I C 2.386 178.532 176.117 0.049 0.000 1.115 129 I CA 1.362 62.698 61.300 0.060 0.000 1.392 129 I CB -0.273 37.761 38.000 0.056 0.000 1.065 129 I HN 0.215 nan 8.210 nan 0.000 0.418 130 K N 0.499 120.929 120.400 0.049 0.000 2.280 130 K HA -0.112 4.208 4.320 0.000 0.000 0.202 130 K C 1.337 177.955 176.600 0.031 0.000 1.047 130 K CA 0.788 57.099 56.287 0.039 0.000 0.942 130 K CB 0.095 32.620 32.500 0.042 0.000 0.739 130 K HN 0.095 nan 8.250 nan 0.000 0.457 131 K N -0.320 120.100 120.400 0.032 0.000 2.397 131 K HA 0.098 4.418 4.320 0.000 0.000 0.202 131 K C 0.462 177.078 176.600 0.026 0.000 1.022 131 K CA 0.323 56.622 56.287 0.021 0.000 1.141 131 K CB 0.968 33.475 32.500 0.011 0.000 0.857 131 K HN 0.304 nan 8.250 nan 0.000 0.514 132 G N 2.020 110.841 108.800 0.035 0.000 2.221 132 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 132 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 132 G C 0.010 174.941 174.900 0.053 0.000 1.041 132 G CA 0.046 45.170 45.100 0.039 0.000 0.807 132 G HN 0.317 nan 8.290 nan 0.000 0.502 133 I N 1.116 121.726 120.570 0.066 0.000 2.354 133 I HA 0.302 4.472 4.170 0.000 0.000 0.292 133 I C 0.544 176.728 176.117 0.112 0.000 0.989 133 I CA -0.633 60.726 61.300 0.098 0.000 1.188 133 I CB 1.730 39.796 38.000 0.111 0.000 1.342 133 I HN -0.008 nan 8.210 nan 0.000 0.457 134 T N 7.862 122.487 114.554 0.117 0.000 2.737 134 T HA 0.245 4.595 4.350 0.000 0.000 0.296 134 T C -2.406 172.350 174.700 0.092 0.000 0.922 134 T CA -1.037 61.101 62.100 0.064 0.000 1.079 134 T CB 0.506 69.385 68.868 0.019 0.000 0.892 134 T HN 0.263 nan 8.240 nan 0.000 0.514 135 P HA 0.380 nan 4.420 nan 0.000 0.280 135 P C -0.913 176.194 177.300 -0.322 0.000 1.244 135 P CA -0.490 62.611 63.100 0.002 0.000 0.784 135 P CB 0.375 32.079 31.700 0.007 0.000 0.913 136 F N 1.967 121.723 119.950 -0.323 0.000 2.434 136 F HA 0.291 4.818 4.527 0.000 0.000 0.355 136 F C -0.226 175.255 175.800 -0.533 0.000 1.115 136 F CA -0.690 57.090 58.000 -0.368 0.000 1.010 136 F CB 1.205 40.006 39.000 -0.332 0.000 1.234 136 F HN -0.051 nan 8.300 nan 0.000 0.439 137 V N 2.680 122.271 119.914 -0.539 0.000 2.370 137 V HA 0.366 4.486 4.120 0.000 0.000 0.283 137 V C 0.062 176.040 176.094 -0.194 0.000 1.023 137 V CA -0.685 61.200 62.300 -0.692 0.000 0.857 137 V CB 1.533 32.754 31.823 -1.004 0.000 0.985 137 V HN 0.676 nan 8.190 nan 0.000 0.443 138 T N 6.486 120.956 114.554 -0.139 0.000 2.749 138 T HA 0.374 4.724 4.350 0.000 0.000 0.295 138 T C 1.292 176.100 174.700 0.181 0.000 0.936 138 T CA -0.259 61.893 62.100 0.087 0.000 1.060 138 T CB 1.071 70.010 68.868 0.119 0.000 0.904 138 T HN 0.424 nan 8.240 nan 0.000 0.500 139 L N 2.004 123.405 121.223 0.297 0.000 2.109 139 L HA 0.195 4.535 4.340 0.000 0.000 0.207 139 L C 0.565 177.849 176.870 0.689 0.000 1.086 139 L CA 1.072 56.129 54.840 0.362 0.000 0.760 139 L CB 0.021 42.204 42.059 0.207 0.000 0.910 139 L HN 0.530 nan 8.230 nan 0.000 0.437 140 F N -0.841 119.378 119.950 0.447 0.000 2.716 140 F HA 0.292 4.819 4.527 0.000 0.000 0.354 140 F C -0.062 175.894 175.800 0.259 0.000 1.168 140 F CA -0.891 57.376 58.000 0.445 0.000 1.045 140 F CB 0.539 39.799 39.000 0.434 0.000 1.311 140 F HN -0.104 nan 8.300 nan 0.000 0.477 141 H N 6.560 125.451 119.070 -0.299 0.000 2.452 141 H HA 0.214 4.770 4.556 0.000 0.000 0.240 141 H C -0.431 174.505 175.328 -0.654 0.000 1.498 141 H CA 0.191 55.924 56.048 -0.526 0.000 1.142 141 H CB -0.003 29.587 29.762 -0.287 0.000 1.599 141 H HN 0.743 nan 8.280 nan 0.000 0.527 142 W N -0.203 120.400 121.300 -1.162 0.000 1.635 142 W HA -0.273 4.387 4.660 0.000 0.000 0.241 142 W C 0.019 176.387 176.519 -0.252 0.000 0.979 142 W CA 0.934 57.791 57.345 -0.814 0.000 0.421 142 W CB -2.022 27.237 29.460 -0.336 0.000 1.984 142 W HN 0.603 nan 8.180 nan 0.000 1.327 143 D N 1.525 121.968 120.400 0.071 0.000 2.688 143 D HA 0.335 4.975 4.640 0.000 0.000 0.228 143 D C 0.287 176.826 176.300 0.398 0.000 1.116 143 D CA -0.140 54.062 54.000 0.336 0.000 1.023 143 D CB -0.457 40.560 40.800 0.362 0.000 1.100 143 D HN 0.135 nan 8.370 nan 0.000 0.487 144 L N 1.329 122.841 121.223 0.482 0.000 2.410 144 L HA 0.283 4.623 4.340 0.000 0.000 0.273 144 L C -2.396 174.415 176.870 -0.098 0.000 1.152 144 L CA -1.485 53.514 54.840 0.265 0.000 0.855 144 L CB 0.470 42.693 42.059 0.273 0.000 1.129 144 L HN -0.041 nan 8.230 nan 0.000 0.463 145 P HA -0.039 nan 4.420 nan 0.000 0.262 145 P C -0.197 176.942 177.300 -0.268 0.000 1.182 145 P CA 0.217 63.109 63.100 -0.346 0.000 0.761 145 P CB 0.617 31.977 31.700 -0.567 0.000 0.795 146 Q N 3.301 122.998 119.800 -0.171 0.000 2.135 146 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 146 Q C 1.974 177.855 176.000 -0.198 0.000 0.981 146 Q CA 2.489 58.195 55.803 -0.162 0.000 0.856 146 Q CB -1.223 27.438 28.738 -0.127 0.000 0.902 146 Q HN 0.451 nan 8.270 nan 0.000 0.425 147 T N -0.666 113.770 114.554 -0.197 0.000 2.759 147 T HA -0.139 4.211 4.350 0.000 0.000 0.269 147 T C 1.566 176.092 174.700 -0.290 0.000 1.042 147 T CA 1.557 63.540 62.100 -0.196 0.000 1.140 147 T CB -0.188 68.592 68.868 -0.147 0.000 0.864 147 T HN 0.370 nan 8.240 nan 0.000 0.455 148 L N 0.304 121.290 121.223 -0.395 0.000 2.109 148 L HA -0.001 4.340 4.340 0.000 0.000 0.207 148 L C 2.876 179.311 176.870 -0.726 0.000 1.086 148 L CA 1.227 55.668 54.840 -0.666 0.000 0.760 148 L CB -0.564 41.119 42.059 -0.627 0.000 0.910 148 L HN 0.290 nan 8.230 nan 0.000 0.437 149 Q N 0.284 119.845 119.800 -0.397 0.000 2.123 149 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 149 Q C 1.665 177.546 176.000 -0.198 0.000 0.966 149 Q CA 1.507 57.168 55.803 -0.237 0.000 0.845 149 Q CB 0.053 28.712 28.738 -0.131 0.000 0.907 149 Q HN 0.359 nan 8.270 nan 0.000 0.439 150 D N -0.362 119.910 120.400 -0.213 0.000 2.194 150 D HA -0.084 4.556 4.640 0.000 0.000 0.204 150 D C 1.373 177.594 176.300 -0.133 0.000 0.964 150 D CA 0.713 54.623 54.000 -0.151 0.000 0.846 150 D CB 0.112 40.827 40.800 -0.142 0.000 0.962 150 D HN 0.436 nan 8.370 nan 0.000 0.490 151 E N -0.425 119.644 120.200 -0.218 0.000 2.046 151 E HA -0.128 4.222 4.350 0.000 0.000 0.190 151 E C 0.649 177.246 176.600 -0.004 0.000 0.982 151 E CA 0.847 57.172 56.400 -0.125 0.000 0.800 151 E CB 0.123 29.738 29.700 -0.141 0.000 0.756 151 E HN 0.463 nan 8.360 nan 0.000 0.449 152 Y N -2.494 117.799 120.300 -0.012 0.000 2.809 152 Y HA 0.395 4.945 4.550 0.000 0.000 0.251 152 Y C -0.574 175.344 175.900 0.030 0.000 1.136 152 Y CA -0.638 57.462 58.100 0.002 0.000 1.185 152 Y CB -0.064 38.381 38.460 -0.024 0.000 1.260 152 Y HN -0.209 nan 8.280 nan 0.000 0.576 153 E N 1.041 121.259 120.200 0.030 0.000 2.416 153 E HA -0.201 4.149 4.350 0.000 0.000 0.249 153 E C 1.363 178.074 176.600 0.185 0.000 1.124 153 E CA 1.188 57.663 56.400 0.125 0.000 0.732 153 E CB -1.447 28.383 29.700 0.216 0.000 1.286 153 E HN 1.065 nan 8.360 nan 0.000 0.394 154 G N 0.284 109.071 108.800 -0.022 0.000 2.685 154 G HA2 -0.417 3.543 3.960 0.000 0.000 0.329 154 G HA3 -0.417 3.543 3.960 0.000 0.000 0.329 154 G C 0.726 175.742 174.900 0.194 0.000 1.271 154 G CA 0.706 45.837 45.100 0.053 0.000 1.003 154 G HN 0.283 nan 8.290 nan 0.000 0.549 155 F N 0.425 120.464 119.950 0.150 0.000 2.722 155 F HA 0.164 4.691 4.527 0.000 0.000 0.298 155 F C 2.482 178.364 175.800 0.137 0.000 1.175 155 F CA 1.146 59.200 58.000 0.090 0.000 1.462 155 F CB -0.118 38.873 39.000 -0.014 0.000 1.111 155 F HN 0.232 nan 8.300 nan 0.000 0.592 156 L N -0.676 120.699 121.223 0.252 0.000 2.395 156 L HA 0.028 4.368 4.340 0.000 0.000 0.218 156 L C 0.591 177.648 176.870 0.311 0.000 1.130 156 L CA 1.270 56.224 54.840 0.191 0.000 0.826 156 L CB -0.313 41.872 42.059 0.209 0.000 0.941 156 L HN -0.074 nan 8.230 nan 0.000 0.451 157 D N -1.035 119.481 120.400 0.193 0.000 2.350 157 D HA 0.248 4.888 4.640 0.000 0.000 0.245 157 D C -1.974 174.020 176.300 -0.511 0.000 1.036 157 D CA -1.884 52.090 54.000 -0.043 0.000 0.848 157 D CB 2.434 43.240 40.800 0.009 0.000 1.307 157 D HN -0.090 nan 8.370 nan 0.000 0.469 158 P HA -0.116 nan 4.420 nan 0.000 0.225 158 P C 0.909 177.924 177.300 -0.474 0.000 1.148 158 P CA 0.882 63.575 63.100 -0.678 0.000 0.779 158 P CB 0.455 31.951 31.700 -0.339 0.000 0.780 159 Q N -0.764 118.691 119.800 -0.575 0.000 2.291 159 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 159 Q C 2.048 177.702 176.000 -0.575 0.000 0.976 159 Q CA 0.595 55.996 55.803 -0.669 0.000 0.875 159 Q CB -0.609 27.451 28.738 -1.130 0.000 0.927 159 Q HN 0.204 nan 8.270 nan 0.000 0.450 160 I N 0.480 120.743 120.570 -0.513 0.000 2.454 160 I HA -0.242 3.928 4.170 0.000 0.000 0.254 160 I C 1.654 177.675 176.117 -0.161 0.000 1.156 160 I CA 1.079 62.212 61.300 -0.278 0.000 1.433 160 I CB 0.012 37.647 38.000 -0.609 0.000 1.082 160 I HN 0.167 nan 8.210 nan 0.000 0.432 161 I N 0.305 120.780 120.570 -0.158 0.000 2.127 161 I HA -0.317 3.853 4.170 0.000 0.000 0.241 161 I C 2.017 178.160 176.117 0.043 0.000 1.075 161 I CA 1.666 62.962 61.300 -0.007 0.000 1.334 161 I CB -0.666 37.320 38.000 -0.023 0.000 1.040 161 I HN 0.186 nan 8.210 nan 0.000 0.405 162 D N 0.615 121.009 120.400 -0.011 0.000 2.144 162 D HA -0.154 4.486 4.640 0.000 0.000 0.200 162 D C 1.817 178.152 176.300 0.059 0.000 0.978 162 D CA 1.133 55.137 54.000 0.008 0.000 0.833 162 D CB -0.345 40.443 40.800 -0.019 0.000 0.961 162 D HN 0.287 nan 8.370 nan 0.000 0.470 163 D N -0.350 120.124 120.400 0.123 0.000 2.144 163 D HA -0.125 4.515 4.640 0.000 0.000 0.200 163 D C 1.776 178.272 176.300 0.326 0.000 0.978 163 D CA 0.362 54.527 54.000 0.274 0.000 0.833 163 D CB -0.320 40.716 40.800 0.393 0.000 0.961 163 D HN 0.156 nan 8.370 nan 0.000 0.470 164 F N 1.935 121.952 119.950 0.111 0.000 2.146 164 F HA -0.062 4.465 4.527 0.000 0.000 0.298 164 F C 2.140 177.844 175.800 -0.159 0.000 1.096 164 F CA 1.156 59.103 58.000 -0.089 0.000 1.275 164 F CB -0.114 38.884 39.000 -0.003 0.000 1.008 164 F HN -0.211 nan 8.300 nan 0.000 0.480 165 K N 0.112 120.420 120.400 -0.154 0.000 2.057 165 K HA -0.198 4.122 4.320 0.000 0.000 0.207 165 K C 1.716 178.144 176.600 -0.287 0.000 1.049 165 K CA 2.006 58.136 56.287 -0.261 0.000 0.931 165 K CB -0.334 32.112 32.500 -0.089 0.000 0.714 165 K HN 0.168 nan 8.250 nan 0.000 0.440 166 D N -0.346 119.961 120.400 -0.154 0.000 2.144 166 D HA -0.174 4.466 4.640 0.000 0.000 0.200 166 D C 1.700 177.875 176.300 -0.210 0.000 0.978 166 D CA 0.922 54.849 54.000 -0.121 0.000 0.833 166 D CB -0.293 40.504 40.800 -0.006 0.000 0.961 166 D HN 0.328 nan 8.370 nan 0.000 0.470 167 Y N 1.681 121.708 120.300 -0.454 0.000 2.163 167 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 167 Y C 2.196 177.637 175.900 -0.764 0.000 1.136 167 Y CA 1.513 59.220 58.100 -0.655 0.000 1.147 167 Y CB -0.572 37.137 38.460 -1.253 0.000 0.987 167 Y HN -0.069 nan 8.280 nan 0.000 0.509 168 A N 0.019 122.089 122.820 -1.251 0.000 1.933 168 A HA -0.216 4.104 4.320 0.000 0.000 0.218 168 A C 1.965 178.594 177.584 -1.592 0.000 1.175 168 A CA 1.989 53.038 52.037 -1.647 0.000 0.628 168 A CB -1.189 16.905 19.000 -1.510 0.000 0.814 168 A HN 0.616 nan 8.150 nan 0.000 0.444 169 D N -0.658 119.223 120.400 -0.864 0.000 2.123 169 D HA -0.165 4.475 4.640 0.000 0.000 0.196 169 D C 1.758 177.783 176.300 -0.459 0.000 0.992 169 D CA 1.379 55.100 54.000 -0.465 0.000 0.833 169 D CB -0.168 40.546 40.800 -0.144 0.000 0.954 169 D HN 0.266 nan 8.370 nan 0.000 0.455 170 L N 0.016 120.970 121.223 -0.448 0.000 2.046 170 L HA -0.121 4.219 4.340 0.000 0.000 0.208 170 L C 2.164 178.759 176.870 -0.459 0.000 1.077 170 L CA 1.603 56.243 54.840 -0.332 0.000 0.747 170 L CB -0.692 41.239 42.059 -0.213 0.000 0.896 170 L HN 0.252 nan 8.230 nan 0.000 0.432 171 C N -0.680 118.216 119.300 -0.674 0.000 2.432 171 C HA -0.141 4.319 4.460 0.000 0.000 0.277 171 C C 2.515 177.246 174.990 -0.431 0.000 1.249 171 C CA 0.525 59.236 59.018 -0.513 0.000 1.725 171 C CB -1.315 25.967 27.740 -0.764 0.000 2.028 171 C HN 0.568 nan 8.230 nan 0.000 0.477 172 F N 1.287 120.781 119.950 -0.759 0.000 2.134 172 F HA -0.095 4.432 4.527 0.000 0.000 0.299 172 F C 2.437 177.930 175.800 -0.511 0.000 1.097 172 F CA 1.498 58.995 58.000 -0.839 0.000 1.264 172 F CB -1.406 36.643 39.000 -1.585 0.000 1.001 172 F HN 0.380 nan 8.300 nan 0.000 0.479 173 E N 0.273 120.328 120.200 -0.242 0.000 2.051 173 E HA -0.204 4.146 4.350 0.000 0.000 0.192 173 E C 1.979 178.556 176.600 -0.038 0.000 0.991 173 E CA 1.534 57.952 56.400 0.030 0.000 0.799 173 E CB 0.055 29.779 29.700 0.039 0.000 0.748 173 E HN 0.285 nan 8.360 nan 0.000 0.449 174 E N -0.586 119.446 120.200 -0.280 0.000 2.112 174 E HA -0.089 4.261 4.350 0.000 0.000 0.190 174 E C 1.653 178.050 176.600 -0.338 0.000 0.979 174 E CA 0.857 56.977 56.400 -0.467 0.000 0.814 174 E CB -0.005 29.033 29.700 -1.104 0.000 0.762 174 E HN 0.374 nan 8.360 nan 0.000 0.460 175 F N -0.712 119.372 119.950 0.222 0.000 2.724 175 F HA 0.330 4.857 4.527 0.000 0.000 0.306 175 F C 2.124 178.129 175.800 0.342 0.000 1.100 175 F CA 0.106 58.273 58.000 0.279 0.000 1.255 175 F CB -0.538 38.616 39.000 0.257 0.000 1.072 175 F HN -0.025 nan 8.300 nan 0.000 0.589 176 G N 0.214 109.334 108.800 0.533 0.000 2.479 176 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 176 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 176 G C 1.299 176.370 174.900 0.285 0.000 1.115 176 G CA 1.085 46.488 45.100 0.505 0.000 0.757 176 G HN 0.195 nan 8.290 nan 0.000 0.560 177 D N 0.058 120.599 120.400 0.236 0.000 2.269 177 D HA 0.018 4.658 4.640 0.000 0.000 0.208 177 D C 2.357 178.733 176.300 0.127 0.000 0.963 177 D CA 0.825 54.923 54.000 0.163 0.000 0.864 177 D CB 0.322 41.216 40.800 0.156 0.000 0.936 177 D HN 0.310 nan 8.370 nan 0.000 0.505 178 S N -0.715 115.076 115.700 0.152 0.000 2.564 178 S HA 0.104 4.574 4.470 0.000 0.000 0.231 178 S C 0.775 175.380 174.600 0.009 0.000 1.067 178 S CA -0.291 57.965 58.200 0.094 0.000 0.908 178 S CB 1.457 64.740 63.200 0.137 0.000 0.809 178 S HN -0.072 nan 8.310 nan 0.000 0.491 179 V N 3.837 123.739 119.914 -0.020 0.000 2.406 179 V HA 0.309 4.429 4.120 0.000 0.000 0.272 179 V C 0.482 176.378 176.094 -0.330 0.000 1.043 179 V CA -0.025 62.086 62.300 -0.315 0.000 0.915 179 V CB 1.251 32.641 31.823 -0.722 0.000 0.988 179 V HN 0.179 nan 8.190 nan 0.000 0.466 180 K N 3.797 123.950 120.400 -0.412 0.000 2.374 180 K HA 0.259 4.579 4.320 0.000 0.000 0.202 180 K C -0.748 175.382 176.600 -0.783 0.000 1.040 180 K CA 0.238 56.256 56.287 -0.449 0.000 1.085 180 K CB 0.608 32.846 32.500 -0.438 0.000 0.873 180 K HN 0.634 nan 8.250 nan 0.000 0.539 181 Y N -0.316 119.574 120.300 -0.684 0.000 2.327 181 Y HA 0.278 4.828 4.550 0.000 0.000 0.325 181 Y C -0.872 174.708 175.900 -0.533 0.000 0.999 181 Y CA -1.019 56.703 58.100 -0.630 0.000 1.195 181 Y CB 1.067 38.750 38.460 -1.295 0.000 1.132 181 Y HN -0.098 nan 8.280 nan 0.000 0.455 182 W N 4.830 126.144 121.300 0.023 0.000 2.573 182 W HA 0.699 5.359 4.660 0.000 0.000 0.326 182 W C -1.309 175.257 176.519 0.079 0.000 1.049 182 W CA -0.797 56.530 57.345 -0.030 0.000 1.220 182 W CB 1.430 30.759 29.460 -0.219 0.000 1.373 182 W HN 0.107 nan 8.180 nan 0.000 0.507 183 L N 3.032 124.453 121.223 0.329 0.000 2.341 183 L HA 0.342 4.682 4.340 0.000 0.000 0.278 183 L C 1.225 178.242 176.870 0.245 0.000 1.005 183 L CA -0.418 54.550 54.840 0.214 0.000 0.818 183 L CB 1.124 43.284 42.059 0.169 0.000 1.259 183 L HN 0.731 nan 8.230 nan 0.000 0.418 184 T N 1.013 115.715 114.554 0.247 0.000 2.671 184 T HA 0.232 4.582 4.350 0.000 0.000 0.250 184 T C 0.821 175.777 174.700 0.427 0.000 1.068 184 T CA 0.534 62.865 62.100 0.385 0.000 1.177 184 T CB 0.089 69.260 68.868 0.506 0.000 0.876 184 T HN 0.312 nan 8.240 nan 0.000 0.405 185 I N 2.268 123.001 120.570 0.271 0.000 2.433 185 I HA 0.389 4.559 4.170 0.000 0.000 0.292 185 I C -0.618 175.503 176.117 0.006 0.000 1.001 185 I CA -1.007 60.409 61.300 0.193 0.000 1.119 185 I CB 1.767 39.810 38.000 0.072 0.000 1.289 185 I HN 0.226 nan 8.210 nan 0.000 0.438 186 N N 5.474 124.118 118.700 -0.093 0.000 2.497 186 N HA 0.058 4.798 4.740 0.000 0.000 0.268 186 N C -0.632 174.800 175.510 -0.131 0.000 1.171 186 N CA 0.312 53.165 53.050 -0.328 0.000 0.948 186 N CB 0.461 38.313 38.487 -1.057 0.000 1.069 186 N HN 0.489 nan 8.380 nan 0.000 0.460 187 Q N 2.193 121.896 119.800 -0.162 0.000 2.383 187 Q HA -0.230 4.110 4.340 0.000 0.000 0.359 187 Q C 0.667 176.538 176.000 -0.215 0.000 1.291 187 Q CA 0.125 55.862 55.803 -0.109 0.000 1.076 187 Q CB -0.936 27.832 28.738 0.051 0.000 1.193 187 Q HN 0.719 nan 8.270 nan 0.000 0.302 188 L N 0.424 121.355 121.223 -0.486 0.000 2.089 188 L HA -0.279 4.061 4.340 0.000 0.000 0.213 188 L C 2.038 178.257 176.870 -1.085 0.000 1.079 188 L CA 2.224 56.500 54.840 -0.939 0.000 0.758 188 L CB -0.487 40.644 42.059 -1.545 0.000 0.891 188 L HN 0.656 nan 8.230 nan 0.000 0.433 189 Y N 0.123 119.859 120.300 -0.941 0.000 2.352 189 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 189 Y C 2.670 178.381 175.900 -0.313 0.000 1.136 189 Y CA 1.503 59.310 58.100 -0.488 0.000 1.227 189 Y CB 0.023 38.245 38.460 -0.397 0.000 0.991 189 Y HN 0.108 nan 8.280 nan 0.000 0.545 190 S N -0.438 115.147 115.700 -0.191 0.000 2.343 190 S HA -0.210 4.260 4.470 0.000 0.000 0.219 190 S C 2.064 176.346 174.600 -0.529 0.000 1.033 190 S CA 1.647 59.672 58.200 -0.293 0.000 1.014 190 S CB -0.878 62.164 63.200 -0.263 0.000 0.915 190 S HN 0.311 nan 8.310 nan 0.000 0.435 191 V N 3.087 122.616 119.914 -0.641 0.000 2.295 191 V HA -0.109 4.011 4.120 0.000 0.000 0.246 191 V C -0.753 175.184 176.094 -0.262 0.000 1.049 191 V CA 1.776 63.755 62.300 -0.536 0.000 1.024 191 V CB -1.816 29.725 31.823 -0.469 0.000 0.648 191 V HN 0.333 nan 8.190 nan 0.000 0.447 192 P HA -0.151 nan 4.420 nan 0.000 0.215 192 P C 1.977 179.176 177.300 -0.168 0.000 1.153 192 P CA 2.411 65.374 63.100 -0.228 0.000 0.853 192 P CB -0.230 31.275 31.700 -0.325 0.000 0.788 193 T N -2.811 111.568 114.554 -0.291 0.000 2.814 193 T HA 0.006 4.356 4.350 0.000 0.000 0.254 193 T C 1.865 176.462 174.700 -0.171 0.000 1.037 193 T CA 0.688 62.643 62.100 -0.242 0.000 1.143 193 T CB -0.678 67.956 68.868 -0.390 0.000 0.866 193 T HN 0.028 nan 8.240 nan 0.000 0.431 194 R N 0.874 121.249 120.500 -0.209 0.000 2.119 194 R HA 0.240 4.580 4.340 0.000 0.000 0.222 194 R C 2.874 179.005 176.300 -0.281 0.000 1.088 194 R CA 0.944 56.926 56.100 -0.197 0.000 0.984 194 R CB -0.432 29.744 30.300 -0.208 0.000 0.884 194 R HN 0.545 nan 8.270 nan 0.000 0.447 195 G N -0.851 107.752 108.800 -0.328 0.000 2.539 195 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 195 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 195 G C 0.642 175.247 174.900 -0.492 0.000 1.141 195 G CA 0.264 45.090 45.100 -0.456 0.000 0.806 195 G HN 0.255 nan 8.290 nan 0.000 0.533 196 Y N -0.514 119.634 120.300 -0.254 0.000 2.527 196 Y HA 0.345 4.896 4.550 0.000 0.000 0.247 196 Y C 2.139 177.930 175.900 -0.181 0.000 1.138 196 Y CA -0.125 57.855 58.100 -0.199 0.000 1.228 196 Y CB 1.019 39.383 38.460 -0.160 0.000 1.252 196 Y HN 0.161 nan 8.280 nan 0.000 0.531 197 G N -0.498 108.264 108.800 -0.063 0.000 2.797 197 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 197 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 197 G C 1.512 176.352 174.900 -0.100 0.000 1.236 197 G CA 0.654 45.699 45.100 -0.091 0.000 0.833 197 G HN 0.233 nan 8.290 nan 0.000 0.624 198 S N -0.064 115.578 115.700 -0.096 0.000 2.528 198 S HA 0.442 4.912 4.470 0.000 0.000 0.219 198 S C 1.688 176.233 174.600 -0.092 0.000 0.985 198 S CA 1.227 59.382 58.200 -0.074 0.000 0.914 198 S CB 0.287 63.466 63.200 -0.035 0.000 0.776 198 S HN 1.746 nan 8.310 nan 0.000 0.526 199 A N 0.671 123.403 122.820 -0.147 0.000 2.860 199 A HA -0.157 4.163 4.320 0.000 0.000 0.267 199 A C 1.080 178.613 177.584 -0.085 0.000 1.421 199 A CA 1.171 53.098 52.037 -0.183 0.000 0.831 199 A CB -2.644 16.246 19.000 -0.183 0.000 1.041 199 A HN 0.595 nan 8.150 nan 0.000 0.623 200 L N -1.188 119.998 121.223 -0.062 0.000 2.240 200 L HA 0.070 4.410 4.340 0.000 0.000 0.211 200 L C 0.661 177.574 176.870 0.071 0.000 1.106 200 L CA 0.885 55.768 54.840 0.071 0.000 0.793 200 L CB -0.129 41.974 42.059 0.073 0.000 0.927 200 L HN 0.474 nan 8.230 nan 0.000 0.446 201 D N -0.975 119.235 120.400 -0.317 0.000 2.414 201 D HA 0.481 5.121 4.640 0.000 0.000 0.241 201 D C -0.187 175.076 176.300 -1.729 0.000 1.008 201 D CA -0.403 53.149 54.000 -0.745 0.000 1.001 201 D CB 1.332 41.903 40.800 -0.383 0.000 1.277 201 D HN -0.045 nan 8.370 nan 0.000 0.538 202 A N 1.211 122.594 122.820 -2.395 0.000 2.483 202 A HA 0.309 4.629 4.320 0.000 0.000 0.238 202 A C -1.463 175.513 177.584 -1.013 0.000 1.070 202 A CA -0.576 50.304 52.037 -1.928 0.000 0.770 202 A CB 0.024 17.838 19.000 -1.976 0.000 1.008 202 A HN 0.450 nan 8.150 nan 0.000 0.497 203 P HA 0.058 nan 4.420 nan 0.000 0.241 203 P C 0.761 177.912 177.300 -0.247 0.000 1.191 203 P CA 1.173 63.998 63.100 -0.458 0.000 0.771 203 P CB 0.120 31.651 31.700 -0.282 0.000 0.929 204 G N 0.510 108.999 108.800 -0.519 0.000 2.255 204 G HA2 -0.215 3.745 3.960 0.000 0.000 0.239 204 G HA3 -0.215 3.745 3.960 0.000 0.000 0.239 204 G C -0.202 174.515 174.900 -0.304 0.000 1.083 204 G CA -0.552 44.404 45.100 -0.240 0.000 0.826 204 G HN 0.341 nan 8.290 nan 0.000 0.493 205 R N -0.693 119.511 120.500 -0.493 0.000 2.540 205 R HA 0.821 5.161 4.340 0.000 0.000 0.287 205 R C 0.597 176.709 176.300 -0.313 0.000 0.980 205 R CA 0.165 55.957 56.100 -0.514 0.000 0.966 205 R CB 1.549 31.506 30.300 -0.572 0.000 1.106 205 R HN 0.993 nan 8.270 nan 0.000 0.480 206 c N -1.573 116.883 118.600 -0.242 0.000 3.216 206 c HA 0.436 5.006 4.570 0.000 0.000 0.346 206 c C -0.434 173.588 174.090 -0.113 0.000 1.384 206 c CA -1.102 55.139 56.329 -0.147 0.000 1.208 206 c CB 1.138 43.566 42.510 -0.138 0.000 1.483 206 c HN 0.724 nan 8.230 nan 0.000 0.453 207 S N 2.203 117.859 115.700 -0.073 0.000 2.576 207 S HA 0.346 4.816 4.470 0.000 0.000 0.276 207 S C -1.632 172.938 174.600 -0.049 0.000 1.339 207 S CA -0.165 58.006 58.200 -0.049 0.000 1.039 207 S CB 1.123 64.308 63.200 -0.025 0.000 0.902 207 S HN 0.758 nan 8.310 nan 0.000 0.516 208 P HA -0.165 nan 4.420 nan 0.000 0.216 208 P C 1.617 178.904 177.300 -0.022 0.000 1.154 208 P CA 1.559 64.642 63.100 -0.028 0.000 0.865 208 P CB -0.189 31.501 31.700 -0.016 0.000 0.789 209 T N -4.673 109.871 114.554 -0.018 0.000 3.088 209 T HA 0.024 4.374 4.350 0.000 0.000 0.259 209 T C 1.658 176.347 174.700 -0.018 0.000 1.122 209 T CA 0.390 62.482 62.100 -0.013 0.000 1.095 209 T CB -1.089 67.775 68.868 -0.007 0.000 0.930 209 T HN -0.124 nan 8.240 nan 0.000 0.508 210 V N 1.212 121.109 119.914 -0.029 0.000 2.407 210 V HA 0.123 4.243 4.120 0.000 0.000 0.245 210 V C 0.689 176.760 176.094 -0.037 0.000 1.041 210 V CA 1.433 63.712 62.300 -0.036 0.000 1.040 210 V CB -0.276 31.517 31.823 -0.051 0.000 0.671 210 V HN 0.596 nan 8.190 nan 0.000 0.455 211 D N -2.129 118.244 120.400 -0.045 0.000 2.452 211 D HA 0.237 4.877 4.640 0.000 0.000 0.226 211 D C -2.446 173.827 176.300 -0.044 0.000 1.366 211 D CA -1.365 52.606 54.000 -0.047 0.000 0.986 211 D CB 2.003 42.760 40.800 -0.072 0.000 1.420 211 D HN -0.056 nan 8.370 nan 0.000 0.583 212 P HA -0.104 nan 4.420 nan 0.000 0.223 212 P C 1.272 178.579 177.300 0.012 0.000 1.144 212 P CA 0.990 64.088 63.100 -0.004 0.000 0.783 212 P CB 0.297 32.000 31.700 0.006 0.000 0.771 213 S N -2.250 113.451 115.700 0.001 0.000 2.453 213 S HA -0.077 4.393 4.470 0.000 0.000 0.231 213 S C 0.955 175.578 174.600 0.038 0.000 1.005 213 S CA 0.057 58.286 58.200 0.049 0.000 0.949 213 S CB -1.482 61.729 63.200 0.019 0.000 0.774 213 S HN 0.056 nan 8.310 nan 0.000 0.510 214 c N 3.275 121.829 118.600 -0.076 0.000 2.611 214 c HA 0.186 4.756 4.570 0.000 0.000 0.416 214 c C 1.785 175.892 174.090 0.030 0.000 1.366 214 c CA -0.368 55.895 56.329 -0.109 0.000 1.761 214 c CB -1.236 41.157 42.510 -0.194 0.000 2.619 214 c HN 0.717 nan 8.230 nan 0.000 0.606 215 Y N 1.513 121.853 120.300 0.067 0.000 2.457 215 Y HA 0.415 4.966 4.550 0.000 0.000 0.292 215 Y C 0.749 176.666 175.900 0.029 0.000 1.125 215 Y CA 0.696 58.841 58.100 0.076 0.000 1.254 215 Y CB -0.316 38.206 38.460 0.104 0.000 1.012 215 Y HN 0.797 nan 8.280 nan 0.000 0.555 216 A N -0.932 121.616 122.820 -0.454 0.000 2.456 216 A HA 0.714 5.034 4.320 0.000 0.000 0.294 216 A C -0.311 177.056 177.584 -0.363 0.000 1.057 216 A CA -0.311 51.538 52.037 -0.314 0.000 0.623 216 A CB 0.430 19.296 19.000 -0.224 0.000 1.338 216 A HN 1.165 nan 8.150 nan 0.000 0.464 217 G N -0.375 108.311 108.800 -0.189 0.000 2.353 217 G HA2 0.477 4.437 3.960 0.000 0.000 0.424 217 G HA3 0.477 4.437 3.960 0.000 0.000 0.424 217 G C -1.687 173.177 174.900 -0.060 0.000 1.320 217 G CA 0.022 45.043 45.100 -0.130 0.000 0.995 217 G HN 1.877 nan 8.290 nan 0.000 0.580 218 N N -0.543 118.141 118.700 -0.026 0.000 2.699 218 N HA 0.319 5.059 4.740 0.000 0.000 0.271 218 N C 0.858 176.368 175.510 0.001 0.000 1.216 218 N CA 0.187 53.233 53.050 -0.006 0.000 0.844 218 N CB 1.488 39.983 38.487 0.013 0.000 1.462 218 N HN 0.423 nan 8.380 nan 0.000 0.555 219 S N 0.637 116.325 115.700 -0.021 0.000 2.442 219 S HA -0.107 4.363 4.470 0.000 0.000 0.236 219 S C 1.635 176.210 174.600 -0.042 0.000 1.007 219 S CA 1.097 59.269 58.200 -0.046 0.000 0.965 219 S CB 0.120 63.276 63.200 -0.074 0.000 0.773 219 S HN 0.612 nan 8.310 nan 0.000 0.504 220 S N 0.782 116.504 115.700 0.037 0.000 2.446 220 S HA -0.050 4.420 4.470 0.000 0.000 0.225 220 S C 2.028 176.739 174.600 0.185 0.000 1.016 220 S CA 1.464 59.755 58.200 0.153 0.000 0.943 220 S CB -0.185 63.196 63.200 0.300 0.000 0.786 220 S HN 0.785 nan 8.310 nan 0.000 0.508 221 T N -1.497 113.126 114.554 0.114 0.000 3.056 221 T HA 0.278 4.628 4.350 0.000 0.000 0.243 221 T C 1.483 176.229 174.700 0.076 0.000 0.995 221 T CA 0.080 62.258 62.100 0.130 0.000 1.091 221 T CB -0.492 68.415 68.868 0.065 0.000 0.990 221 T HN 0.289 nan 8.240 nan 0.000 0.464 222 E N 2.351 122.564 120.200 0.021 0.000 2.118 222 E HA -0.075 4.275 4.350 0.000 0.000 0.195 222 E C -0.667 175.855 176.600 -0.130 0.000 0.992 222 E CA 1.437 57.819 56.400 -0.028 0.000 0.804 222 E CB -1.193 28.549 29.700 0.071 0.000 0.741 222 E HN 0.460 nan 8.360 nan 0.000 0.458 223 P HA -0.166 nan 4.420 nan 0.000 0.216 223 P C 0.754 177.974 177.300 -0.134 0.000 1.150 223 P CA 1.211 64.195 63.100 -0.194 0.000 0.837 223 P CB -0.071 31.465 31.700 -0.273 0.000 0.786 224 Y N -1.165 119.194 120.300 0.097 0.000 2.263 224 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 224 Y C 2.292 178.178 175.900 -0.024 0.000 1.130 224 Y CA 0.752 58.913 58.100 0.101 0.000 1.179 224 Y CB -1.245 37.165 38.460 -0.083 0.000 0.998 224 Y HN -0.094 nan 8.280 nan 0.000 0.532 225 I N -1.173 119.391 120.570 -0.009 0.000 2.202 225 I HA -0.258 3.912 4.170 0.000 0.000 0.242 225 I C 2.121 178.057 176.117 -0.301 0.000 1.091 225 I CA 1.028 62.205 61.300 -0.204 0.000 1.368 225 I CB -0.580 37.315 38.000 -0.175 0.000 1.058 225 I HN 0.005 nan 8.210 nan 0.000 0.410 226 V N 1.082 120.845 119.914 -0.253 0.000 2.343 226 V HA -0.283 3.837 4.120 0.000 0.000 0.247 226 V C 2.731 178.773 176.094 -0.086 0.000 1.051 226 V CA 1.978 64.133 62.300 -0.241 0.000 1.036 226 V CB -1.024 30.433 31.823 -0.610 0.000 0.654 226 V HN 0.491 nan 8.190 nan 0.000 0.451 227 A N -0.648 122.134 122.820 -0.063 0.000 1.902 227 A HA -0.307 4.013 4.320 0.000 0.000 0.217 227 A C 2.097 179.801 177.584 0.199 0.000 1.181 227 A CA 2.357 54.403 52.037 0.016 0.000 0.623 227 A CB -0.837 18.042 19.000 -0.201 0.000 0.818 227 A HN 0.711 nan 8.150 nan 0.000 0.443 228 H N -0.880 118.245 119.070 0.092 0.000 2.321 228 H HA -0.148 4.408 4.556 0.000 0.000 0.300 228 H C 1.905 177.343 175.328 0.183 0.000 1.087 228 H CA 2.331 58.450 56.048 0.118 0.000 1.319 228 H CB -0.353 29.359 29.762 -0.083 0.000 1.379 228 H HN 0.762 nan 8.280 nan 0.000 0.501 229 H N -0.732 118.472 119.070 0.224 0.000 2.423 229 H HA -0.092 4.464 4.556 0.000 0.000 0.297 229 H C 2.279 177.767 175.328 0.266 0.000 1.075 229 H CA 0.846 57.013 56.048 0.198 0.000 1.342 229 H CB 0.239 30.120 29.762 0.198 0.000 1.395 229 H HN 0.504 nan 8.280 nan 0.000 0.530 230 Q N 0.513 120.520 119.800 0.345 0.000 2.050 230 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 230 Q C 2.362 178.498 176.000 0.227 0.000 0.980 230 Q CA 1.105 57.022 55.803 0.190 0.000 0.840 230 Q CB 0.009 28.685 28.738 -0.104 0.000 0.898 230 Q HN 0.487 nan 8.270 nan 0.000 0.424 231 L N 0.311 121.675 121.223 0.236 0.000 2.046 231 L HA -0.221 4.119 4.340 0.000 0.000 0.208 231 L C 2.313 179.352 176.870 0.281 0.000 1.077 231 L CA 0.987 55.987 54.840 0.267 0.000 0.747 231 L CB -0.363 41.880 42.059 0.307 0.000 0.896 231 L HN 0.256 nan 8.230 nan 0.000 0.432 232 L N -0.777 120.585 121.223 0.231 0.000 2.056 232 L HA -0.173 4.167 4.340 0.000 0.000 0.207 232 L C 2.870 179.868 176.870 0.214 0.000 1.078 232 L CA 1.103 56.061 54.840 0.196 0.000 0.749 232 L CB -0.764 41.392 42.059 0.161 0.000 0.901 232 L HN 0.237 nan 8.230 nan 0.000 0.433 233 A N -0.129 122.857 122.820 0.277 0.000 1.877 233 A HA -0.301 4.019 4.320 0.000 0.000 0.216 233 A C 2.137 179.979 177.584 0.431 0.000 1.186 233 A CA 2.010 54.261 52.037 0.356 0.000 0.620 233 A CB -0.927 18.308 19.000 0.393 0.000 0.822 233 A HN 0.592 nan 8.150 nan 0.000 0.443 234 H N 0.024 119.283 119.070 0.316 0.000 2.319 234 H HA -0.016 4.540 4.556 0.000 0.000 0.299 234 H C 2.051 177.496 175.328 0.195 0.000 1.092 234 H CA 2.348 58.569 56.048 0.287 0.000 1.302 234 H CB -0.346 29.519 29.762 0.172 0.000 1.373 234 H HN 0.361 nan 8.280 nan 0.000 0.497 235 A N 0.368 123.183 122.820 -0.009 0.000 1.933 235 A HA -0.157 4.163 4.320 0.000 0.000 0.218 235 A C 2.320 179.868 177.584 -0.060 0.000 1.175 235 A CA 1.850 53.837 52.037 -0.082 0.000 0.628 235 A CB -0.559 18.484 19.000 0.072 0.000 0.814 235 A HN 0.436 nan 8.150 nan 0.000 0.444 236 K N -0.301 120.111 120.400 0.019 0.000 2.097 236 K HA -0.033 4.287 4.320 0.000 0.000 0.205 236 K C 1.670 178.264 176.600 -0.010 0.000 1.050 236 K CA 1.595 57.893 56.287 0.019 0.000 0.938 236 K CB -0.503 32.029 32.500 0.053 0.000 0.718 236 K HN 0.196 nan 8.250 nan 0.000 0.442 237 V N -0.217 119.681 119.914 -0.027 0.000 2.427 237 V HA -0.177 3.943 4.120 0.000 0.000 0.248 237 V C 2.139 178.230 176.094 -0.005 0.000 1.051 237 V CA 1.460 63.726 62.300 -0.056 0.000 1.048 237 V CB -0.150 31.575 31.823 -0.164 0.000 0.666 237 V HN 0.102 nan 8.190 nan 0.000 0.456 238 V N 0.474 120.317 119.914 -0.119 0.000 2.358 238 V HA -0.281 3.839 4.120 0.000 0.000 0.246 238 V C 2.268 178.352 176.094 -0.017 0.000 1.047 238 V CA 2.396 64.639 62.300 -0.095 0.000 1.035 238 V CB -0.633 31.063 31.823 -0.211 0.000 0.658 238 V HN 0.672 nan 8.190 nan 0.000 0.452 239 D N -0.137 120.243 120.400 -0.033 0.000 2.117 239 D HA -0.199 4.441 4.640 0.000 0.000 0.197 239 D C 1.993 178.292 176.300 -0.001 0.000 0.987 239 D CA 1.371 55.359 54.000 -0.020 0.000 0.829 239 D CB -0.102 40.685 40.800 -0.021 0.000 0.961 239 D HN 0.302 nan 8.370 nan 0.000 0.460 240 L N -0.433 120.812 121.223 0.037 0.000 2.017 240 L HA -0.135 4.205 4.340 0.000 0.000 0.208 240 L C 2.076 179.019 176.870 0.122 0.000 1.073 240 L CA 1.663 56.558 54.840 0.091 0.000 0.745 240 L CB -1.129 41.018 42.059 0.147 0.000 0.894 240 L HN 0.182 nan 8.230 nan 0.000 0.432 241 Y N 0.613 120.858 120.300 -0.091 0.000 2.145 241 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 241 Y C 2.598 178.376 175.900 -0.204 0.000 1.145 241 Y CA 1.951 59.827 58.100 -0.372 0.000 1.148 241 Y CB -0.146 37.868 38.460 -0.743 0.000 0.981 241 Y HN 0.170 nan 8.280 nan 0.000 0.507 242 R N -0.235 120.185 120.500 -0.134 0.000 2.236 242 R HA -0.035 4.305 4.340 0.000 0.000 0.208 242 R C 1.940 178.140 176.300 -0.166 0.000 1.036 242 R CA 1.094 57.090 56.100 -0.174 0.000 1.001 242 R CB -0.041 30.223 30.300 -0.060 0.000 0.896 242 R HN 0.337 nan 8.270 nan 0.000 0.464 243 K N -0.408 119.914 120.400 -0.130 0.000 2.276 243 K HA 0.096 4.416 4.320 0.000 0.000 0.198 243 K C 1.022 177.526 176.600 -0.161 0.000 1.052 243 K CA 0.461 56.677 56.287 -0.119 0.000 0.984 243 K CB 0.378 32.830 32.500 -0.080 0.000 0.836 243 K HN 0.009 nan 8.250 nan 0.000 0.490 244 N N -0.724 117.851 118.700 -0.208 0.000 2.250 244 N HA 0.053 4.793 4.740 0.000 0.000 0.190 244 N C -0.104 175.004 175.510 -0.670 0.000 1.116 244 N CA 0.520 53.340 53.050 -0.385 0.000 0.881 244 N CB 0.638 38.882 38.487 -0.404 0.000 1.006 244 N HN 0.107 nan 8.380 nan 0.000 0.491 245 Y N -0.800 119.301 120.300 -0.333 0.000 2.719 245 Y HA 0.252 4.802 4.550 0.000 0.000 0.251 245 Y C 1.745 177.165 175.900 -0.800 0.000 1.159 245 Y CA -0.278 57.463 58.100 -0.600 0.000 1.166 245 Y CB 0.506 38.495 38.460 -0.784 0.000 1.219 245 Y HN -0.113 nan 8.280 nan 0.000 0.551 246 T N -0.306 114.004 114.554 -0.407 0.000 2.962 246 T HA -0.182 4.168 4.350 0.000 0.000 0.270 246 T C 1.956 176.517 174.700 -0.233 0.000 1.088 246 T CA 1.898 63.800 62.100 -0.330 0.000 1.127 246 T CB -0.249 68.503 68.868 -0.193 0.000 0.883 246 T HN 0.653 nan 8.240 nan 0.000 0.493 247 H N -0.042 118.930 119.070 -0.165 0.000 2.521 247 H HA 0.063 4.619 4.556 0.000 0.000 0.286 247 H C 1.732 177.024 175.328 -0.062 0.000 1.034 247 H CA 0.828 56.816 56.048 -0.100 0.000 1.278 247 H CB -0.322 29.385 29.762 -0.091 0.000 1.386 247 H HN 0.512 nan 8.280 nan 0.000 0.567 248 Q N 0.695 120.183 119.800 -0.521 0.000 2.435 248 Q HA 0.080 4.420 4.340 0.000 0.000 0.207 248 Q C 1.109 177.034 176.000 -0.126 0.000 0.956 248 Q CA 0.403 56.047 55.803 -0.265 0.000 0.917 248 Q CB 0.300 28.894 28.738 -0.241 0.000 0.997 248 Q HN 0.752 nan 8.270 nan 0.000 0.497 249 G N 0.967 109.679 108.800 -0.146 0.000 2.273 249 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 249 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 249 G C 0.215 175.063 174.900 -0.088 0.000 1.047 249 G CA 0.131 45.175 45.100 -0.094 0.000 0.869 249 G HN 0.498 nan 8.290 nan 0.000 0.502 250 G N -1.238 107.547 108.800 -0.026 0.000 2.705 250 G HA2 0.746 4.706 3.960 0.000 0.000 0.299 250 G HA3 0.746 4.706 3.960 0.000 0.000 0.299 250 G C -0.343 174.631 174.900 0.122 0.000 1.315 250 G CA -0.831 44.268 45.100 -0.001 0.000 1.045 250 G HN 0.395 nan 8.290 nan 0.000 0.517 251 K N -0.902 119.511 120.400 0.022 0.000 2.385 251 K HA 0.649 4.969 4.320 0.000 0.000 0.248 251 K C -1.402 175.383 176.600 0.309 0.000 0.955 251 K CA -0.613 55.807 56.287 0.222 0.000 0.816 251 K CB 2.967 35.597 32.500 0.217 0.000 1.250 251 K HN 0.383 nan 8.250 nan 0.000 0.434 252 I N 0.076 120.805 120.570 0.265 0.000 2.802 252 I HA 0.683 4.853 4.170 0.000 0.000 0.298 252 I C -1.121 174.884 176.117 -0.186 0.000 1.176 252 I CA -0.253 61.063 61.300 0.027 0.000 1.025 252 I CB 2.206 40.019 38.000 -0.313 0.000 1.243 252 I HN 0.768 nan 8.210 nan 0.000 0.424 253 G N 5.562 114.125 108.800 -0.394 0.000 2.576 253 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 253 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 253 G C -3.395 171.410 174.900 -0.159 0.000 1.442 253 G CA -0.818 44.038 45.100 -0.407 0.000 0.792 253 G HN 0.348 nan 8.290 nan 0.000 0.491 254 P HA 0.459 nan 4.420 nan 0.000 0.280 254 P C -0.639 176.566 177.300 -0.158 0.000 1.272 254 P CA -0.167 62.843 63.100 -0.150 0.000 0.819 254 P CB 1.788 33.221 31.700 -0.445 0.000 1.122 255 T N 1.946 116.416 114.554 -0.139 0.000 2.779 255 T HA 0.468 4.818 4.350 0.000 0.000 0.280 255 T C 0.090 174.690 174.700 -0.167 0.000 0.987 255 T CA -0.306 61.722 62.100 -0.121 0.000 0.966 255 T CB 0.232 69.035 68.868 -0.108 0.000 0.933 255 T HN 0.242 nan 8.240 nan 0.000 0.442 256 M N 3.289 122.811 119.600 -0.130 0.000 2.336 256 M HA 0.479 4.959 4.480 0.000 0.000 0.342 256 M C -0.416 175.857 176.300 -0.045 0.000 1.128 256 M CA -1.158 54.080 55.300 -0.104 0.000 1.016 256 M CB 1.657 34.252 32.600 -0.009 0.000 1.665 256 M HN 0.538 nan 8.290 nan 0.000 0.445 257 I N 3.735 124.288 120.570 -0.029 0.000 2.371 257 I HA 0.330 4.500 4.170 0.000 0.000 0.290 257 I C 0.057 176.315 176.117 0.234 0.000 1.028 257 I CA 0.351 61.691 61.300 0.067 0.000 1.345 257 I CB 0.851 38.903 38.000 0.086 0.000 1.407 257 I HN 0.765 nan 8.210 nan 0.000 0.501 258 T N 5.401 120.118 114.554 0.271 0.000 2.912 258 T HA 0.787 5.137 4.350 0.000 0.000 0.288 258 T C -0.170 174.719 174.700 0.314 0.000 1.030 258 T CA -0.895 61.470 62.100 0.442 0.000 1.020 258 T CB 1.526 70.619 68.868 0.374 0.000 1.056 258 T HN 0.702 nan 8.240 nan 0.000 0.480 259 R N 0.207 120.835 120.500 0.214 0.000 2.739 259 R HA 0.413 4.753 4.340 0.000 0.000 0.271 259 R C -1.423 174.800 176.300 -0.129 0.000 1.010 259 R CA -0.935 55.057 56.100 -0.180 0.000 0.897 259 R CB 2.262 32.010 30.300 -0.922 0.000 1.236 259 R HN 0.787 nan 8.270 nan 0.000 0.466 260 W N 2.463 123.576 121.300 -0.312 0.000 2.497 260 W HA 0.557 5.217 4.660 0.000 0.000 0.359 260 W C -1.439 174.640 176.519 -0.733 0.000 1.131 260 W CA -0.543 56.620 57.345 -0.303 0.000 1.280 260 W CB 1.304 30.765 29.460 0.002 0.000 1.319 260 W HN 0.385 nan 8.180 nan 0.000 0.626 261 F N 2.948 122.369 119.950 -0.881 0.000 2.569 261 F HA 0.503 5.030 4.527 0.000 0.000 0.312 261 F C -0.405 174.955 175.800 -0.732 0.000 1.109 261 F CA -0.725 56.880 58.000 -0.657 0.000 0.919 261 F CB 1.437 40.118 39.000 -0.531 0.000 1.211 261 F HN -0.069 nan 8.300 nan 0.000 0.446 262 L N 3.354 124.453 121.223 -0.206 0.000 2.341 262 L HA 0.629 4.969 4.340 0.000 0.000 0.267 262 L C -2.660 174.295 176.870 0.142 0.000 1.009 262 L CA -2.369 52.438 54.840 -0.055 0.000 0.819 262 L CB 2.652 44.680 42.059 -0.051 0.000 1.323 262 L HN 0.284 nan 8.230 nan 0.000 0.425 263 P HA 0.004 nan 4.420 nan 0.000 0.276 263 P C -0.139 177.286 177.300 0.210 0.000 1.235 263 P CA -0.088 63.102 63.100 0.150 0.000 0.772 263 P CB 0.367 32.114 31.700 0.078 0.000 0.871 264 Y N 3.827 124.154 120.300 0.045 0.000 2.256 264 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 264 Y C 0.415 176.208 175.900 -0.179 0.000 1.155 264 Y CA 1.548 59.579 58.100 -0.115 0.000 1.203 264 Y CB 0.126 38.543 38.460 -0.072 0.000 0.980 264 Y HN 0.252 nan 8.280 nan 0.000 0.530 265 N N 0.660 119.311 118.700 -0.081 0.000 2.549 265 N HA 0.069 4.809 4.740 0.000 0.000 0.281 265 N C -0.651 174.833 175.510 -0.043 0.000 1.084 265 N CA 0.060 53.021 53.050 -0.149 0.000 0.862 265 N CB 0.814 39.248 38.487 -0.089 0.000 1.333 265 N HN 0.326 nan 8.380 nan 0.000 0.523 266 D N 1.177 121.547 120.400 -0.050 0.000 2.378 266 D HA -0.089 4.551 4.640 0.000 0.000 0.227 266 D C 1.039 177.334 176.300 -0.007 0.000 1.012 266 D CA 0.842 54.839 54.000 -0.006 0.000 0.905 266 D CB -0.112 40.695 40.800 0.011 0.000 0.895 266 D HN 0.517 nan 8.370 nan 0.000 0.532 267 T N -4.275 110.267 114.554 -0.020 0.000 3.084 267 T HA 0.108 4.458 4.350 0.000 0.000 0.270 267 T C -0.053 174.641 174.700 -0.011 0.000 1.008 267 T CA -0.587 61.504 62.100 -0.015 0.000 0.900 267 T CB 0.044 68.899 68.868 -0.021 0.000 1.084 267 T HN -0.023 nan 8.240 nan 0.000 0.538 268 D N 1.893 122.292 120.400 -0.002 0.000 2.329 268 D HA 0.270 4.910 4.640 0.000 0.000 0.232 268 D C 1.576 177.867 176.300 -0.014 0.000 1.088 268 D CA -1.003 53.006 54.000 0.015 0.000 0.835 268 D CB 1.401 42.239 40.800 0.064 0.000 1.078 268 D HN 0.297 nan 8.370 nan 0.000 0.495 269 R N 3.596 124.039 120.500 -0.095 0.000 2.127 269 R HA -0.177 4.163 4.340 0.000 0.000 0.238 269 R C 0.904 177.096 176.300 -0.180 0.000 1.134 269 R CA 1.079 57.080 56.100 -0.164 0.000 0.975 269 R CB -0.520 29.631 30.300 -0.248 0.000 0.865 269 R HN 0.523 nan 8.270 nan 0.000 0.447 270 H N 0.383 119.455 119.070 0.004 0.000 2.389 270 H HA -0.010 4.546 4.556 0.000 0.000 0.299 270 H C 2.212 177.539 175.328 -0.002 0.000 1.081 270 H CA 1.637 57.684 56.048 -0.002 0.000 1.345 270 H CB -0.076 29.684 29.762 -0.004 0.000 1.393 270 H HN 0.339 nan 8.280 nan 0.000 0.520 271 S N 0.331 116.106 115.700 0.125 0.000 2.387 271 S HA -0.047 4.423 4.470 0.000 0.000 0.226 271 S C 2.300 176.928 174.600 0.047 0.000 1.026 271 S CA 0.421 58.676 58.200 0.093 0.000 0.972 271 S CB -0.239 63.039 63.200 0.130 0.000 0.814 271 S HN 0.234 nan 8.310 nan 0.000 0.477 272 I N 1.697 122.283 120.570 0.026 0.000 2.226 272 I HA -0.164 4.006 4.170 0.000 0.000 0.245 272 I C 2.824 178.937 176.117 -0.006 0.000 1.100 272 I CA 1.199 62.503 61.300 0.007 0.000 1.374 272 I CB -0.517 37.482 38.000 -0.002 0.000 1.057 272 I HN 0.390 nan 8.210 nan 0.000 0.413 273 A N 0.672 123.489 122.820 -0.006 0.000 1.898 273 A HA -0.131 4.189 4.320 0.000 0.000 0.216 273 A C 2.541 180.118 177.584 -0.013 0.000 1.181 273 A CA 1.727 53.762 52.037 -0.004 0.000 0.620 273 A CB -0.804 18.198 19.000 0.004 0.000 0.819 273 A HN 0.427 nan 8.150 nan 0.000 0.442 274 A N -0.934 121.875 122.820 -0.017 0.000 1.933 274 A HA -0.084 4.236 4.320 0.000 0.000 0.218 274 A C 2.276 179.791 177.584 -0.114 0.000 1.175 274 A CA 2.271 54.271 52.037 -0.062 0.000 0.628 274 A CB -1.188 17.779 19.000 -0.055 0.000 0.814 274 A HN 0.434 nan 8.150 nan 0.000 0.444 275 T N -0.054 114.446 114.554 -0.091 0.000 2.777 275 T HA -0.096 4.254 4.350 0.000 0.000 0.266 275 T C 1.781 176.376 174.700 -0.176 0.000 1.040 275 T CA 1.462 63.477 62.100 -0.142 0.000 1.141 275 T CB -0.188 68.630 68.868 -0.083 0.000 0.868 275 T HN 0.463 nan 8.240 nan 0.000 0.444 276 E N 1.155 121.300 120.200 -0.092 0.000 2.152 276 E HA 0.017 4.367 4.350 0.000 0.000 0.192 276 E C 2.407 179.001 176.600 -0.010 0.000 0.983 276 E CA 0.655 57.026 56.400 -0.049 0.000 0.818 276 E CB -0.203 29.499 29.700 0.004 0.000 0.758 276 E HN 0.435 nan 8.360 nan 0.000 0.467 277 R N -0.125 120.373 120.500 -0.004 0.000 2.092 277 R HA -0.011 4.329 4.340 0.000 0.000 0.231 277 R C 2.276 178.633 176.300 0.096 0.000 1.119 277 R CA 0.930 57.090 56.100 0.101 0.000 0.970 277 R CB -0.141 30.194 30.300 0.059 0.000 0.864 277 R HN 0.140 nan 8.270 nan 0.000 0.440 278 M N 0.955 120.446 119.600 -0.182 0.000 2.159 278 M HA -0.161 4.319 4.480 0.000 0.000 0.263 278 M C 1.842 177.954 176.300 -0.314 0.000 1.063 278 M CA 1.704 56.724 55.300 -0.467 0.000 1.110 278 M CB -0.578 31.301 32.600 -1.201 0.000 1.374 278 M HN 0.037 nan 8.290 nan 0.000 0.411 279 K N -0.413 119.883 120.400 -0.173 0.000 2.057 279 K HA -0.150 4.170 4.320 0.000 0.000 0.207 279 K C 1.928 178.696 176.600 0.280 0.000 1.049 279 K CA 0.966 57.316 56.287 0.106 0.000 0.931 279 K CB -0.063 32.421 32.500 -0.026 0.000 0.714 279 K HN 0.307 nan 8.250 nan 0.000 0.440 280 E N 0.166 120.497 120.200 0.219 0.000 2.072 280 E HA -0.106 4.244 4.350 0.000 0.000 0.190 280 E C 1.938 178.638 176.600 0.166 0.000 0.982 280 E CA 1.117 57.636 56.400 0.199 0.000 0.803 280 E CB -0.122 29.636 29.700 0.098 0.000 0.755 280 E HN 0.261 nan 8.360 nan 0.000 0.453 281 F N -0.566 119.463 119.950 0.133 0.000 2.367 281 F HA -0.057 4.470 4.527 0.000 0.000 0.298 281 F C 2.060 178.099 175.800 0.398 0.000 1.094 281 F CA 0.638 58.722 58.000 0.141 0.000 1.409 281 F CB -0.083 38.936 39.000 0.031 0.000 1.064 281 F HN -0.018 nan 8.300 nan 0.000 0.528 282 F N -0.410 119.782 119.950 0.403 0.000 2.274 282 F HA 0.075 4.602 4.527 0.000 0.000 0.288 282 F C 1.750 177.836 175.800 0.476 0.000 1.069 282 F CA 1.292 59.519 58.000 0.378 0.000 1.343 282 F CB -0.120 39.011 39.000 0.220 0.000 1.089 282 F HN -0.248 nan 8.300 nan 0.000 0.517 283 L N -1.119 120.482 121.223 0.630 0.000 2.269 283 L HA 0.199 4.539 4.340 0.000 0.000 0.200 283 L C 2.659 179.777 176.870 0.412 0.000 1.069 283 L CA 0.921 56.091 54.840 0.549 0.000 0.804 283 L CB -1.408 41.045 42.059 0.656 0.000 0.987 283 L HN 0.193 nan 8.230 nan 0.000 0.468 284 G N -0.391 108.654 108.800 0.407 0.000 2.450 284 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 284 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 284 G C 1.275 176.336 174.900 0.269 0.000 1.130 284 G CA 0.230 45.521 45.100 0.318 0.000 0.760 284 G HN 0.393 nan 8.290 nan 0.000 0.557 285 W N 1.089 122.388 121.300 -0.003 0.000 2.308 285 W HA -0.064 4.596 4.660 0.000 0.000 0.301 285 W C 1.637 177.929 176.519 -0.380 0.000 1.220 285 W CA 1.139 58.349 57.345 -0.224 0.000 1.240 285 W CB -0.526 28.686 29.460 -0.412 0.000 1.142 285 W HN 0.257 nan 8.180 nan 0.000 0.521 286 F N -1.878 118.231 119.950 0.265 0.000 2.553 286 F HA 0.013 4.540 4.527 0.000 0.000 0.282 286 F C 2.276 178.054 175.800 -0.035 0.000 1.089 286 F CA 0.511 58.539 58.000 0.048 0.000 1.411 286 F CB -1.172 37.770 39.000 -0.096 0.000 1.125 286 F HN -0.351 nan 8.300 nan 0.000 0.610 287 M N 0.488 120.111 119.600 0.039 0.000 2.296 287 M HA 0.040 4.520 4.480 0.000 0.000 0.265 287 M C 2.401 178.601 176.300 -0.166 0.000 1.064 287 M CA 1.211 56.321 55.300 -0.317 0.000 1.109 287 M CB -1.908 30.046 32.600 -1.078 0.000 1.396 287 M HN 0.252 nan 8.290 nan 0.000 0.430 288 G N 1.270 110.094 108.800 0.040 0.000 2.453 288 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 288 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 288 G C -0.937 173.977 174.900 0.023 0.000 1.201 288 G CA 0.362 45.534 45.100 0.121 0.000 0.784 288 G HN 0.321 nan 8.290 nan 0.000 0.545 289 P HA -0.022 nan 4.420 nan 0.000 0.215 289 P C 2.013 179.232 177.300 -0.136 0.000 1.153 289 P CA 0.713 63.674 63.100 -0.232 0.000 0.853 289 P CB -0.105 31.439 31.700 -0.260 0.000 0.788 290 L N -1.332 119.877 121.223 -0.025 0.000 2.201 290 L HA -0.109 4.231 4.340 0.000 0.000 0.212 290 L C 2.093 179.084 176.870 0.202 0.000 1.105 290 L CA 1.996 56.885 54.840 0.082 0.000 0.775 290 L CB -1.169 40.897 42.059 0.011 0.000 0.913 290 L HN 0.170 nan 8.230 nan 0.000 0.440 291 T N -6.206 108.436 114.554 0.147 0.000 3.001 291 T HA 0.080 4.430 4.350 0.000 0.000 0.251 291 T C 1.217 175.972 174.700 0.092 0.000 1.040 291 T CA 0.325 62.556 62.100 0.218 0.000 0.985 291 T CB 0.155 69.283 68.868 0.434 0.000 1.011 291 T HN 0.130 nan 8.240 nan 0.000 0.509 292 N N -0.097 118.632 118.700 0.049 0.000 2.067 292 N HA 0.280 5.020 4.740 0.000 0.000 0.227 292 N C 1.249 176.715 175.510 -0.072 0.000 1.348 292 N CA 0.789 53.844 53.050 0.009 0.000 0.879 292 N CB 0.694 39.230 38.487 0.083 0.000 1.109 292 N HN 0.422 nan 8.380 nan 0.000 0.501 293 G N 0.361 109.063 108.800 -0.164 0.000 2.148 293 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 293 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 293 G C 0.035 174.713 174.900 -0.370 0.000 0.981 293 G CA 0.951 45.848 45.100 -0.338 0.000 0.670 293 G HN 0.767 nan 8.290 nan 0.000 0.528 294 T N -2.988 111.445 114.554 -0.202 0.000 2.900 294 T HA 0.647 4.997 4.350 0.000 0.000 0.303 294 T C -0.372 174.326 174.700 -0.004 0.000 1.142 294 T CA -1.043 61.029 62.100 -0.047 0.000 1.007 294 T CB 2.061 70.960 68.868 0.052 0.000 1.156 294 T HN 0.362 nan 8.240 nan 0.000 0.490 295 Y N 1.292 121.727 120.300 0.226 0.000 2.314 295 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 295 Y C -2.029 173.901 175.900 0.050 0.000 1.266 295 Y CA -1.827 56.361 58.100 0.146 0.000 1.391 295 Y CB 0.050 38.574 38.460 0.107 0.000 1.306 295 Y HN 0.477 nan 8.280 nan 0.000 0.558 296 P HA -0.041 nan 4.420 nan 0.000 0.267 296 P C 0.222 177.529 177.300 0.012 0.000 1.200 296 P CA 0.066 63.207 63.100 0.068 0.000 0.772 296 P CB 0.724 32.422 31.700 -0.004 0.000 0.855 297 Q N 2.780 122.593 119.800 0.022 0.000 2.135 297 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 297 Q C 1.581 177.563 176.000 -0.030 0.000 0.981 297 Q CA 1.683 57.490 55.803 0.008 0.000 0.856 297 Q CB -1.057 27.695 28.738 0.023 0.000 0.902 297 Q HN 0.423 nan 8.270 nan 0.000 0.425 298 I N -0.511 120.033 120.570 -0.043 0.000 2.361 298 I HA -0.226 3.944 4.170 0.000 0.000 0.251 298 I C 1.770 177.812 176.117 -0.124 0.000 1.133 298 I CA 1.477 62.760 61.300 -0.027 0.000 1.413 298 I CB -0.130 37.900 38.000 0.050 0.000 1.073 298 I HN 0.319 nan 8.210 nan 0.000 0.424 299 M N -0.717 118.665 119.600 -0.364 0.000 2.156 299 M HA -0.114 4.366 4.480 0.000 0.000 0.264 299 M C 2.284 178.408 176.300 -0.294 0.000 1.067 299 M CA 1.617 56.590 55.300 -0.546 0.000 1.131 299 M CB -0.370 31.775 32.600 -0.758 0.000 1.368 299 M HN 0.177 nan 8.290 nan 0.000 0.416 300 I N 0.535 121.001 120.570 -0.173 0.000 2.208 300 I HA -0.322 3.848 4.170 0.000 0.000 0.245 300 I C 1.836 177.894 176.117 -0.099 0.000 1.097 300 I CA 1.221 62.454 61.300 -0.112 0.000 1.363 300 I CB -0.574 37.413 38.000 -0.022 0.000 1.051 300 I HN 0.272 nan 8.210 nan 0.000 0.413 301 D N 0.254 120.616 120.400 -0.064 0.000 2.117 301 D HA -0.117 4.523 4.640 0.000 0.000 0.198 301 D C 2.246 178.523 176.300 -0.039 0.000 0.982 301 D CA 1.585 55.561 54.000 -0.039 0.000 0.828 301 D CB -0.384 40.409 40.800 -0.010 0.000 0.967 301 D HN 0.274 nan 8.370 nan 0.000 0.464 302 T N 0.437 114.984 114.554 -0.013 0.000 2.809 302 T HA -0.028 4.322 4.350 0.000 0.000 0.260 302 T C 2.227 176.893 174.700 -0.057 0.000 1.039 302 T CA 0.634 62.744 62.100 0.017 0.000 1.141 302 T CB -0.176 68.802 68.868 0.183 0.000 0.869 302 T HN -0.040 nan 8.240 nan 0.000 0.437 303 V N 0.848 120.676 119.914 -0.143 0.000 2.719 303 V HA 0.143 4.263 4.120 0.000 0.000 0.252 303 V C 2.199 178.131 176.094 -0.271 0.000 1.065 303 V CA 0.844 62.964 62.300 -0.301 0.000 1.086 303 V CB -1.683 29.736 31.823 -0.675 0.000 0.700 303 V HN 0.708 nan 8.190 nan 0.000 0.467 304 G N 0.739 109.416 108.800 -0.206 0.000 2.685 304 G HA2 -0.494 3.466 3.960 0.000 0.000 0.329 304 G HA3 -0.494 3.466 3.960 0.000 0.000 0.329 304 G C 1.053 175.849 174.900 -0.174 0.000 1.271 304 G CA 0.933 45.938 45.100 -0.158 0.000 1.003 304 G HN 0.450 nan 8.290 nan 0.000 0.549 305 E N 0.600 120.717 120.200 -0.139 0.000 2.265 305 E HA -0.088 4.262 4.350 0.000 0.000 0.196 305 E C 2.582 179.090 176.600 -0.154 0.000 0.996 305 E CA 1.107 57.432 56.400 -0.125 0.000 0.832 305 E CB -0.086 29.559 29.700 -0.091 0.000 0.756 305 E HN 0.543 nan 8.360 nan 0.000 0.491 306 R N -0.254 120.129 120.500 -0.196 0.000 2.299 306 R HA 0.048 4.388 4.340 0.000 0.000 0.197 306 R C 0.115 176.208 176.300 -0.346 0.000 0.971 306 R CA -0.094 55.881 56.100 -0.209 0.000 1.030 306 R CB 0.106 30.307 30.300 -0.165 0.000 0.932 306 R HN 0.050 nan 8.270 nan 0.000 0.477 307 L N 2.064 123.033 121.223 -0.423 0.000 2.257 307 L HA 0.357 4.697 4.340 0.000 0.000 0.290 307 L C -2.408 174.259 176.870 -0.339 0.000 1.044 307 L CA -2.351 52.186 54.840 -0.506 0.000 0.810 307 L CB 1.028 42.742 42.059 -0.574 0.000 1.193 307 L HN -0.202 nan 8.230 nan 0.000 0.425 308 P HA 0.222 nan 4.420 nan 0.000 0.269 308 P C -1.223 175.843 177.300 -0.389 0.000 1.215 308 P CA -0.232 62.563 63.100 -0.507 0.000 0.780 308 P CB 0.678 31.758 31.700 -1.033 0.000 0.898 309 S N 0.892 116.416 115.700 -0.294 0.000 2.549 309 S HA 0.617 5.087 4.470 0.000 0.000 0.297 309 S C -0.684 173.895 174.600 -0.036 0.000 1.115 309 S CA -0.674 57.477 58.200 -0.082 0.000 1.059 309 S CB 0.430 63.630 63.200 -0.001 0.000 1.046 309 S HN 0.115 nan 8.310 nan 0.000 0.506 310 F N 2.187 122.265 119.950 0.213 0.000 2.394 310 F HA 0.471 4.998 4.527 0.000 0.000 0.340 310 F C 1.396 177.259 175.800 0.105 0.000 1.105 310 F CA -0.422 57.692 58.000 0.191 0.000 1.124 310 F CB 1.497 40.547 39.000 0.084 0.000 1.145 310 F HN 0.829 nan 8.300 nan 0.000 0.505 311 S N 2.789 118.658 115.700 0.282 0.000 2.614 311 S HA 0.291 4.761 4.470 0.000 0.000 0.265 311 S C -2.019 172.668 174.600 0.145 0.000 1.303 311 S CA -1.058 57.241 58.200 0.166 0.000 1.000 311 S CB 1.221 64.498 63.200 0.128 0.000 0.935 311 S HN 0.378 nan 8.310 nan 0.000 0.551 312 P HA -0.138 nan 4.420 nan 0.000 0.216 312 P C 1.450 178.776 177.300 0.043 0.000 1.153 312 P CA 1.415 64.549 63.100 0.057 0.000 0.858 312 P CB 0.048 31.773 31.700 0.040 0.000 0.789 313 E N -0.017 120.213 120.200 0.050 0.000 2.072 313 E HA -0.218 4.132 4.350 0.000 0.000 0.191 313 E C 1.786 178.411 176.600 0.042 0.000 0.985 313 E CA 1.135 57.557 56.400 0.037 0.000 0.801 313 E CB -0.203 29.521 29.700 0.040 0.000 0.750 313 E HN 0.279 nan 8.360 nan 0.000 0.452 314 E N 0.077 120.331 120.200 0.091 0.000 2.072 314 E HA -0.153 4.197 4.350 0.000 0.000 0.191 314 E C 2.140 178.740 176.600 -0.000 0.000 0.985 314 E CA 1.053 57.526 56.400 0.122 0.000 0.801 314 E CB -0.114 29.762 29.700 0.292 0.000 0.750 314 E HN 0.104 nan 8.360 nan 0.000 0.452 315 S N 0.997 116.683 115.700 -0.024 0.000 2.368 315 S HA -0.226 4.244 4.470 0.000 0.000 0.225 315 S C 1.875 176.374 174.600 -0.168 0.000 1.030 315 S CA 1.779 59.852 58.200 -0.212 0.000 0.999 315 S CB -0.247 62.901 63.200 -0.087 0.000 0.844 315 S HN 0.215 nan 8.310 nan 0.000 0.459 316 N N 0.403 119.056 118.700 -0.079 0.000 2.188 316 N HA -0.046 4.694 4.740 0.000 0.000 0.184 316 N C 1.676 177.147 175.510 -0.066 0.000 1.018 316 N CA 1.227 54.238 53.050 -0.065 0.000 0.858 316 N CB -0.439 38.027 38.487 -0.036 0.000 0.989 316 N HN 0.388 nan 8.380 nan 0.000 0.426 317 L N -0.176 121.015 121.223 -0.053 0.000 2.056 317 L HA 0.011 4.351 4.340 0.000 0.000 0.207 317 L C 1.880 178.723 176.870 -0.045 0.000 1.078 317 L CA 1.298 56.116 54.840 -0.037 0.000 0.749 317 L CB -0.462 41.594 42.059 -0.006 0.000 0.901 317 L HN 0.058 nan 8.230 nan 0.000 0.433 318 V N -0.713 119.143 119.914 -0.098 0.000 2.488 318 V HA -0.148 3.972 4.120 0.000 0.000 0.246 318 V C 1.415 177.469 176.094 -0.066 0.000 1.046 318 V CA 0.854 63.097 62.300 -0.095 0.000 1.053 318 V CB -0.745 30.895 31.823 -0.305 0.000 0.679 318 V HN 0.343 nan 8.190 nan 0.000 0.458 319 K N 0.907 121.234 120.400 -0.122 0.000 2.447 319 K HA 0.251 4.571 4.320 0.000 0.000 0.281 319 K C 1.076 177.649 176.600 -0.044 0.000 1.031 319 K CA 0.836 57.078 56.287 -0.075 0.000 1.019 319 K CB 0.111 32.549 32.500 -0.104 0.000 0.918 319 K HN 0.463 nan 8.250 nan 0.000 0.476 320 G N 2.848 111.648 108.800 -0.001 0.000 2.153 320 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 320 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 320 G C 0.144 174.939 174.900 -0.175 0.000 0.994 320 G CA 0.615 45.616 45.100 -0.165 0.000 0.698 320 G HN 0.783 nan 8.290 nan 0.000 0.521 321 S N -0.132 115.619 115.700 0.085 0.000 3.864 321 S HA 0.558 5.028 4.470 0.000 0.000 0.202 321 S C 0.040 174.838 174.600 0.329 0.000 1.402 321 S CA 0.327 58.613 58.200 0.143 0.000 1.072 321 S CB -0.809 62.491 63.200 0.165 0.000 1.383 321 S HN 1.828 nan 8.310 nan 0.000 0.458 322 Y N -2.834 117.519 120.300 0.088 0.000 2.573 322 Y HA 0.536 5.086 4.550 0.000 0.000 0.328 322 Y C -0.643 175.307 175.900 0.083 0.000 1.170 322 Y CA -1.296 56.844 58.100 0.067 0.000 1.078 322 Y CB 0.196 38.689 38.460 0.054 0.000 1.341 322 Y HN 0.008 nan 8.280 nan 0.000 0.459 323 D N 1.966 122.488 120.400 0.204 0.000 2.338 323 D HA 0.142 4.782 4.640 0.000 0.000 0.208 323 D C -0.182 176.432 176.300 0.523 0.000 0.997 323 D CA 1.341 55.502 54.000 0.269 0.000 0.880 323 D CB 0.720 41.719 40.800 0.333 0.000 0.980 323 D HN 0.465 nan 8.370 nan 0.000 0.509 324 F N -1.052 119.166 119.950 0.445 0.000 2.779 324 F HA 0.524 5.051 4.527 0.000 0.000 0.316 324 F C -2.144 173.866 175.800 0.351 0.000 1.164 324 F CA -1.396 56.865 58.000 0.434 0.000 0.924 324 F CB 0.953 40.230 39.000 0.462 0.000 1.348 324 F HN -0.393 nan 8.300 nan 0.000 0.467 325 L N 1.747 123.167 121.223 0.329 0.000 2.341 325 L HA 0.721 5.061 4.340 0.000 0.000 0.278 325 L C 0.088 177.102 176.870 0.240 0.000 1.005 325 L CA -1.114 53.752 54.840 0.042 0.000 0.818 325 L CB 2.019 44.048 42.059 -0.050 0.000 1.259 325 L HN 1.033 nan 8.230 nan 0.000 0.418 326 G N 4.393 113.257 108.800 0.107 0.000 2.350 326 G HA2 0.561 4.521 3.960 0.000 0.000 0.306 326 G HA3 0.561 4.521 3.960 0.000 0.000 0.306 326 G C -0.552 174.351 174.900 0.006 0.000 1.094 326 G CA -0.367 44.843 45.100 0.183 0.000 0.953 326 G HN 0.390 nan 8.290 nan 0.000 0.420 327 L N 3.048 124.255 121.223 -0.025 0.000 2.280 327 L HA 0.330 4.670 4.340 0.000 0.000 0.287 327 L C -0.537 176.292 176.870 -0.068 0.000 1.023 327 L CA -1.086 53.687 54.840 -0.111 0.000 0.819 327 L CB 1.335 43.251 42.059 -0.239 0.000 1.212 327 L HN 0.340 nan 8.230 nan 0.000 0.420 328 N N 2.563 121.225 118.700 -0.063 0.000 2.479 328 N HA 0.391 5.131 4.740 0.000 0.000 0.285 328 N C -1.220 174.261 175.510 -0.048 0.000 1.075 328 N CA -0.177 52.814 53.050 -0.099 0.000 0.967 328 N CB 1.432 39.873 38.487 -0.076 0.000 1.137 328 N HN 0.387 nan 8.380 nan 0.000 0.472 329 Y N 1.678 121.790 120.300 -0.314 0.000 2.433 329 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 329 Y C -0.961 174.674 175.900 -0.443 0.000 1.026 329 Y CA -0.554 57.405 58.100 -0.235 0.000 1.037 329 Y CB 0.799 39.206 38.460 -0.089 0.000 1.245 329 Y HN 0.588 nan 8.280 nan 0.000 0.443 330 Y N 4.146 123.761 120.300 -1.141 0.000 2.820 330 Y HA 0.352 4.902 4.550 0.000 0.000 0.261 330 Y C -0.578 174.816 175.900 -0.843 0.000 1.123 330 Y CA 0.134 57.770 58.100 -0.774 0.000 1.217 330 Y CB 0.781 38.905 38.460 -0.559 0.000 1.432 330 Y HN 0.462 nan 8.280 nan 0.000 0.461 331 F N -2.596 116.913 119.950 -0.734 0.000 2.789 331 F HA 0.796 5.323 4.527 0.000 0.000 0.319 331 F C -0.971 174.789 175.800 -0.068 0.000 1.168 331 F CA -1.542 56.295 58.000 -0.271 0.000 0.934 331 F CB 1.111 39.980 39.000 -0.219 0.000 1.375 331 F HN -0.404 nan 8.300 nan 0.000 0.480 332 T N 0.577 115.421 114.554 0.483 0.000 2.893 332 T HA 0.608 4.958 4.350 0.000 0.000 0.291 332 T C -1.218 173.497 174.700 0.025 0.000 1.028 332 T CA -0.669 61.536 62.100 0.175 0.000 0.995 332 T CB 2.051 71.067 68.868 0.247 0.000 1.051 332 T HN 0.638 nan 8.240 nan 0.000 0.470 333 Q N 0.620 120.278 119.800 -0.237 0.000 2.413 333 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 333 Q C -1.439 174.422 176.000 -0.231 0.000 1.099 333 Q CA -0.934 54.699 55.803 -0.283 0.000 0.814 333 Q CB 2.071 30.696 28.738 -0.188 0.000 1.379 333 Q HN 0.568 nan 8.270 nan 0.000 0.436 334 Y N 0.343 120.591 120.300 -0.087 0.000 2.299 334 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 334 Y C 0.042 175.942 175.900 0.000 0.000 1.164 334 Y CA -0.476 57.622 58.100 -0.003 0.000 1.234 334 Y CB 1.356 39.859 38.460 0.071 0.000 1.219 334 Y HN 0.608 nan 8.280 nan 0.000 0.497 335 A N 3.841 126.774 122.820 0.188 0.000 2.355 335 A HA 0.731 5.051 4.320 0.000 0.000 0.317 335 A C -1.019 176.588 177.584 0.039 0.000 1.094 335 A CA -0.746 51.312 52.037 0.035 0.000 0.764 335 A CB 1.107 20.068 19.000 -0.066 0.000 1.230 335 A HN 0.756 nan 8.150 nan 0.000 0.448 336 Q N 1.953 121.709 119.800 -0.073 0.000 2.456 336 Q HA 0.712 5.052 4.340 0.000 0.000 0.283 336 Q C -2.987 172.950 176.000 -0.104 0.000 1.084 336 Q CA -2.310 53.441 55.803 -0.086 0.000 0.801 336 Q CB 2.564 31.117 28.738 -0.308 0.000 1.434 336 Q HN 0.426 nan 8.270 nan 0.000 0.419 337 P HA 0.016 nan 4.420 nan 0.000 0.269 337 P C -0.804 176.429 177.300 -0.110 0.000 1.215 337 P CA 0.084 63.138 63.100 -0.076 0.000 0.780 337 P CB 1.318 32.991 31.700 -0.044 0.000 0.898 338 S N 1.805 117.440 115.700 -0.109 0.000 2.533 338 S HA 0.589 5.059 4.470 0.000 0.000 0.271 338 S C -2.914 171.630 174.600 -0.093 0.000 1.143 338 S CA -1.479 56.657 58.200 -0.107 0.000 0.891 338 S CB 0.766 63.897 63.200 -0.115 0.000 1.105 338 S HN 0.156 nan 8.310 nan 0.000 0.468 339 P HA 0.309 nan 4.420 nan 0.000 0.269 339 P C -1.104 176.167 177.300 -0.049 0.000 1.215 339 P CA -0.243 62.820 63.100 -0.062 0.000 0.780 339 P CB 0.281 31.950 31.700 -0.051 0.000 0.898 340 N N 1.872 120.550 118.700 -0.037 0.000 2.776 340 N HA 0.221 4.961 4.740 0.000 0.000 0.245 340 N C -2.440 173.072 175.510 0.003 0.000 1.121 340 N CA -2.181 50.871 53.050 0.004 0.000 0.852 340 N CB 0.230 38.705 38.487 -0.021 0.000 1.142 340 N HN 0.160 nan 8.380 nan 0.000 0.514 341 P HA 0.086 nan 4.420 nan 0.000 0.244 341 P C 0.705 177.946 177.300 -0.098 0.000 1.769 341 P CA -0.243 62.853 63.100 -0.007 0.000 1.102 341 P CB 0.477 32.190 31.700 0.023 0.000 1.937 342 V N 1.698 121.411 119.914 -0.334 0.000 2.568 342 V HA -0.217 3.903 4.120 0.000 0.000 0.253 342 V C 2.028 177.901 176.094 -0.368 0.000 1.072 342 V CA 1.625 63.492 62.300 -0.721 0.000 1.084 342 V CB -0.967 30.555 31.823 -0.501 0.000 0.676 342 V HN 0.403 nan 8.190 nan 0.000 0.469 343 N N -0.370 118.220 118.700 -0.183 0.000 2.446 343 N HA 0.018 4.758 4.740 0.000 0.000 0.179 343 N C 0.907 176.387 175.510 -0.050 0.000 1.054 343 N CA 0.251 53.240 53.050 -0.101 0.000 0.905 343 N CB -0.018 38.424 38.487 -0.075 0.000 0.973 343 N HN 0.371 nan 8.380 nan 0.000 0.448 344 S N 0.325 116.010 115.700 -0.026 0.000 2.562 344 S HA 0.024 4.494 4.470 0.000 0.000 0.281 344 S C 1.664 176.285 174.600 0.035 0.000 1.333 344 S CA -0.153 58.054 58.200 0.012 0.000 1.052 344 S CB 1.168 64.388 63.200 0.033 0.000 0.884 344 S HN 0.451 nan 8.310 nan 0.000 0.506 345 T N -0.104 114.462 114.554 0.020 0.000 2.962 345 T HA -0.144 4.206 4.350 0.000 0.000 0.270 345 T C 0.954 175.672 174.700 0.029 0.000 1.088 345 T CA 1.235 63.347 62.100 0.020 0.000 1.127 345 T CB -0.514 68.358 68.868 0.006 0.000 0.883 345 T HN 0.693 nan 8.240 nan 0.000 0.493 346 N N 0.178 118.897 118.700 0.032 0.000 2.268 346 N HA -0.009 4.731 4.740 0.000 0.000 0.204 346 N C 0.283 175.810 175.510 0.028 0.000 1.124 346 N CA -0.506 52.554 53.050 0.018 0.000 0.838 346 N CB -0.850 37.639 38.487 0.002 0.000 0.994 346 N HN 0.607 nan 8.380 nan 0.000 0.489 347 H N 0.934 119.988 119.070 -0.027 0.000 2.928 347 H HA 0.109 4.665 4.556 0.000 0.000 0.338 347 H C -0.432 174.881 175.328 -0.026 0.000 1.047 347 H CA 0.780 56.811 56.048 -0.028 0.000 1.435 347 H CB 0.762 30.509 29.762 -0.026 0.000 1.428 347 H HN 0.367 nan 8.280 nan 0.000 0.590 348 T N 0.780 114.918 114.554 -0.692 0.000 2.916 348 T HA 0.549 4.899 4.350 0.000 0.000 0.292 348 T C 1.131 175.459 174.700 -0.621 0.000 1.055 348 T CA -0.425 61.394 62.100 -0.468 0.000 1.009 348 T CB 1.625 70.340 68.868 -0.254 0.000 1.118 348 T HN 0.582 nan 8.240 nan 0.000 0.497 349 A N 1.194 123.826 122.820 -0.313 0.000 1.978 349 A HA -0.009 4.311 4.320 0.000 0.000 0.220 349 A C 2.115 179.576 177.584 -0.205 0.000 1.170 349 A CA 1.647 53.552 52.037 -0.220 0.000 0.636 349 A CB -1.060 17.622 19.000 -0.529 0.000 0.810 349 A HN 0.805 nan 8.150 nan 0.000 0.448 350 M N -0.857 118.626 119.600 -0.195 0.000 2.358 350 M HA -0.019 4.461 4.480 0.000 0.000 0.264 350 M C 2.015 178.225 176.300 -0.149 0.000 1.064 350 M CA 1.286 56.529 55.300 -0.095 0.000 1.093 350 M CB -0.669 31.923 32.600 -0.014 0.000 1.401 350 M HN 0.374 nan 8.290 nan 0.000 0.440 351 M N -0.576 118.890 119.600 -0.223 0.000 2.394 351 M HA -0.134 4.346 4.480 0.000 0.000 0.264 351 M C 1.088 177.286 176.300 -0.170 0.000 1.073 351 M CA 0.784 55.973 55.300 -0.185 0.000 1.111 351 M CB -0.423 32.066 32.600 -0.186 0.000 1.401 351 M HN 0.153 nan 8.290 nan 0.000 0.448 352 D N 1.106 121.406 120.400 -0.167 0.000 2.221 352 D HA -0.120 4.520 4.640 0.000 0.000 0.204 352 D C 1.917 177.736 176.300 -0.802 0.000 0.982 352 D CA 1.382 55.247 54.000 -0.225 0.000 0.857 352 D CB -0.022 40.796 40.800 0.031 0.000 0.934 352 D HN 0.370 nan 8.370 nan 0.000 0.475 353 A N 0.323 122.500 122.820 -1.071 0.000 2.121 353 A HA 0.161 4.481 4.320 0.000 0.000 0.218 353 A C 1.827 179.037 177.584 -0.623 0.000 1.154 353 A CA 1.406 52.629 52.037 -1.357 0.000 0.679 353 A CB -0.526 18.021 19.000 -0.755 0.000 0.795 353 A HN 0.282 nan 8.150 nan 0.000 0.458 354 G N -1.973 106.592 108.800 -0.392 0.000 2.295 354 G HA2 0.176 4.136 3.960 0.000 0.000 0.287 354 G HA3 0.176 4.136 3.960 0.000 0.000 0.287 354 G C 0.114 174.901 174.900 -0.188 0.000 1.055 354 G CA 0.592 45.557 45.100 -0.225 0.000 0.922 354 G HN 1.797 nan 8.290 nan 0.000 0.503 355 A N -0.693 122.007 122.820 -0.200 0.000 2.515 355 A HA 0.848 5.168 4.320 0.000 0.000 0.298 355 A C -0.276 177.219 177.584 -0.149 0.000 1.059 355 A CA -0.129 51.805 52.037 -0.171 0.000 0.698 355 A CB 1.543 20.422 19.000 -0.202 0.000 1.289 355 A HN 0.754 nan 8.150 nan 0.000 0.404 356 K N 2.286 122.598 120.400 -0.147 0.000 2.206 356 K HA 0.728 5.048 4.320 0.000 0.000 0.264 356 K C -1.487 175.027 176.600 -0.143 0.000 0.967 356 K CA -0.487 55.715 56.287 -0.142 0.000 0.844 356 K CB 0.846 33.242 32.500 -0.174 0.000 1.099 356 K HN 0.669 nan 8.250 nan 0.000 0.441 357 L N 3.506 124.662 121.223 -0.111 0.000 2.317 357 L HA 0.521 4.861 4.340 0.000 0.000 0.281 357 L C 0.036 176.804 176.870 -0.170 0.000 1.024 357 L CA -0.690 54.083 54.840 -0.112 0.000 0.810 357 L CB 1.859 43.880 42.059 -0.064 0.000 1.240 357 L HN 0.883 nan 8.230 nan 0.000 0.427 358 T N -2.411 112.026 114.554 -0.194 0.000 2.812 358 T HA 0.451 4.801 4.350 0.000 0.000 0.294 358 T C -0.243 174.274 174.700 -0.305 0.000 1.159 358 T CA -0.498 61.488 62.100 -0.190 0.000 1.008 358 T CB 1.274 70.132 68.868 -0.017 0.000 1.289 358 T HN 0.335 nan 8.240 nan 0.000 0.514 359 Y N -0.404 119.981 120.300 0.142 0.000 2.481 359 Y HA 0.557 5.107 4.550 0.000 0.000 0.247 359 Y C 0.302 176.266 175.900 0.107 0.000 1.151 359 Y CA -0.669 57.517 58.100 0.143 0.000 1.238 359 Y CB 0.359 38.949 38.460 0.216 0.000 1.179 359 Y HN 0.424 nan 8.280 nan 0.000 0.524 360 I N 1.251 121.896 120.570 0.125 0.000 2.498 360 I HA 0.252 4.422 4.170 0.000 0.000 0.290 360 I C -0.506 175.504 176.117 -0.179 0.000 1.032 360 I CA -1.203 59.986 61.300 -0.185 0.000 1.073 360 I CB 1.593 39.306 38.000 -0.477 0.000 1.251 360 I HN 0.038 nan 8.210 nan 0.000 0.426 361 N N 4.804 123.146 118.700 -0.598 0.000 2.418 361 N HA 0.322 5.062 4.740 0.000 0.000 0.283 361 N C 0.915 175.893 175.510 -0.886 0.000 1.267 361 N CA -0.253 52.204 53.050 -0.989 0.000 0.975 361 N CB 0.645 38.295 38.487 -1.395 0.000 1.167 361 N HN 0.636 nan 8.380 nan 0.000 0.581 362 A N -0.258 121.711 122.820 -1.418 0.000 1.978 362 A HA -0.157 4.163 4.320 0.000 0.000 0.220 362 A C 1.834 179.162 177.584 -0.426 0.000 1.170 362 A CA 2.205 53.630 52.037 -1.020 0.000 0.636 362 A CB -1.236 17.248 19.000 -0.860 0.000 0.810 362 A HN 0.848 nan 8.150 nan 0.000 0.448 363 S N -2.188 113.301 115.700 -0.351 0.000 2.631 363 S HA 0.405 4.875 4.470 0.000 0.000 0.217 363 S C 1.277 175.811 174.600 -0.111 0.000 0.958 363 S CA 0.919 59.010 58.200 -0.182 0.000 0.920 363 S CB -0.248 62.863 63.200 -0.147 0.000 0.776 363 S HN 1.914 nan 8.310 nan 0.000 0.517 364 G N 1.264 109.978 108.800 -0.144 0.000 2.141 364 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 364 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 364 G C -0.083 174.809 174.900 -0.013 0.000 0.982 364 G CA 0.203 45.257 45.100 -0.076 0.000 0.662 364 G HN 0.791 nan 8.290 nan 0.000 0.527 365 H N -0.049 118.944 119.070 -0.128 0.000 2.742 365 H HA 0.424 4.980 4.556 0.000 0.000 0.302 365 H C -0.372 174.963 175.328 0.012 0.000 1.069 365 H CA -0.393 55.645 56.048 -0.017 0.000 1.446 365 H CB 0.280 30.027 29.762 -0.025 0.000 1.462 365 H HN 0.168 nan 8.280 nan 0.000 0.499 366 Y N 5.244 125.230 120.300 -0.523 0.000 2.377 366 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 366 Y C 1.748 177.328 175.900 -0.534 0.000 1.108 366 Y CA 0.024 57.850 58.100 -0.457 0.000 1.308 366 Y CB 0.622 38.740 38.460 -0.569 0.000 1.216 366 Y HN 0.669 nan 8.280 nan 0.000 0.518 367 I N 1.567 122.161 120.570 0.040 0.000 2.399 367 I HA -0.160 4.010 4.170 0.000 0.000 0.254 367 I C 1.095 177.344 176.117 0.220 0.000 1.146 367 I CA 1.795 63.177 61.300 0.137 0.000 1.412 367 I CB -0.149 37.835 38.000 -0.027 0.000 1.076 367 I HN 0.810 nan 8.210 nan 0.000 0.432 368 G N -1.235 107.671 108.800 0.176 0.000 2.428 368 G HA2 0.299 4.259 3.960 0.000 0.000 0.305 368 G HA3 0.299 4.259 3.960 0.000 0.000 0.305 368 G C -3.025 171.931 174.900 0.092 0.000 1.260 368 G CA -0.762 44.427 45.100 0.149 0.000 0.853 368 G HN -0.168 nan 8.290 nan 0.000 0.480 369 P HA 0.377 nan 4.420 nan 0.000 0.272 369 P C -0.043 177.314 177.300 0.094 0.000 1.230 369 P CA -0.546 62.500 63.100 -0.089 0.000 0.788 369 P CB 0.589 32.142 31.700 -0.245 0.000 0.949 370 L N 2.414 123.753 121.223 0.194 0.000 2.540 370 L HA 0.063 4.404 4.340 0.000 0.000 0.276 370 L C 0.596 177.584 176.870 0.198 0.000 1.212 370 L CA 0.719 55.540 54.840 -0.032 0.000 0.893 370 L CB -0.535 41.488 42.059 -0.060 0.000 1.138 370 L HN 0.336 nan 8.230 nan 0.000 0.491 371 F N 2.944 122.839 119.950 -0.093 0.000 2.490 371 F HA 0.337 4.864 4.527 0.000 0.000 0.280 371 F C 0.550 176.273 175.800 -0.127 0.000 1.030 371 F CA 0.344 58.391 58.000 0.077 0.000 1.367 371 F CB 0.394 39.456 39.000 0.103 0.000 1.131 371 F HN 0.622 nan 8.300 nan 0.000 0.632 372 E N 1.195 121.273 120.200 -0.203 0.000 2.307 372 E HA 0.230 4.580 4.350 0.000 0.000 0.280 372 E C -1.600 174.871 176.600 -0.215 0.000 0.900 372 E CA -0.830 55.415 56.400 -0.258 0.000 0.790 372 E CB 1.305 30.904 29.700 -0.169 0.000 1.261 372 E HN -0.093 nan 8.360 nan 0.000 0.405 373 K N 3.223 123.520 120.400 -0.171 0.000 2.258 373 K HA 0.179 4.499 4.320 0.000 0.000 0.284 373 K C -1.042 175.521 176.600 -0.062 0.000 1.051 373 K CA -0.340 55.879 56.287 -0.113 0.000 0.923 373 K CB 1.067 33.519 32.500 -0.080 0.000 1.046 373 K HN 0.365 nan 8.250 nan 0.000 0.474 374 D N 4.328 124.711 120.400 -0.029 0.000 2.359 374 D HA 0.151 4.791 4.640 0.000 0.000 0.230 374 D C 0.126 176.438 176.300 0.020 0.000 1.118 374 D CA -0.239 53.765 54.000 0.006 0.000 0.844 374 D CB 0.974 41.791 40.800 0.028 0.000 1.059 374 D HN 0.424 nan 8.370 nan 0.000 0.493 375 K N 2.581 122.992 120.400 0.018 0.000 2.148 375 K HA -0.045 4.275 4.320 0.000 0.000 0.204 375 K C 1.585 178.204 176.600 0.032 0.000 1.050 375 K CA 0.695 56.996 56.287 0.023 0.000 0.942 375 K CB -0.201 32.311 32.500 0.020 0.000 0.724 375 K HN 0.490 nan 8.250 nan 0.000 0.446 376 A N 0.895 123.737 122.820 0.037 0.000 1.972 376 A HA -0.122 4.198 4.320 0.000 0.000 0.219 376 A C 0.416 178.027 177.584 0.045 0.000 1.169 376 A CA 1.295 53.357 52.037 0.042 0.000 0.635 376 A CB 0.013 19.041 19.000 0.047 0.000 0.810 376 A HN 0.272 nan 8.150 nan 0.000 0.446 377 D N -2.983 117.447 120.400 0.050 0.000 2.861 377 D HA 0.380 5.020 4.640 0.000 0.000 0.216 377 D C 0.443 176.786 176.300 0.072 0.000 1.323 377 D CA -0.054 53.981 54.000 0.059 0.000 0.917 377 D CB 1.219 42.057 40.800 0.062 0.000 1.582 377 D HN -0.104 nan 8.370 nan 0.000 0.576 378 S N 0.975 116.722 115.700 0.079 0.000 2.382 378 S HA -0.131 4.339 4.470 0.000 0.000 0.228 378 S C 1.845 176.537 174.600 0.153 0.000 1.027 378 S CA 1.731 59.994 58.200 0.104 0.000 0.991 378 S CB -0.199 63.061 63.200 0.100 0.000 0.823 378 S HN 0.760 nan 8.310 nan 0.000 0.469 379 T N -0.513 114.124 114.554 0.138 0.000 3.163 379 T HA 0.027 4.377 4.350 0.000 0.000 0.260 379 T C 0.358 175.161 174.700 0.172 0.000 1.156 379 T CA 0.700 62.896 62.100 0.160 0.000 1.072 379 T CB -0.182 68.753 68.868 0.111 0.000 0.937 379 T HN 0.101 nan 8.240 nan 0.000 0.528 380 D N 1.186 121.674 120.400 0.147 0.000 2.402 380 D HA 0.207 4.847 4.640 0.000 0.000 0.216 380 D C -0.084 176.284 176.300 0.113 0.000 1.128 380 D CA -0.275 53.809 54.000 0.140 0.000 0.833 380 D CB -0.120 40.740 40.800 0.101 0.000 0.971 380 D HN 0.314 nan 8.370 nan 0.000 0.503 381 N N 0.640 119.415 118.700 0.125 0.000 2.453 381 N HA 0.180 4.920 4.740 0.000 0.000 0.253 381 N C 0.211 175.585 175.510 -0.227 0.000 1.252 381 N CA 0.151 53.177 53.050 -0.039 0.000 0.917 381 N CB 1.214 39.689 38.487 -0.020 0.000 1.117 381 N HN 0.081 nan 8.380 nan 0.000 0.442 382 I N 1.692 121.940 120.570 -0.537 0.000 2.460 382 I HA 0.301 4.471 4.170 0.000 0.000 0.298 382 I C -0.697 174.887 176.117 -0.890 0.000 0.989 382 I CA -0.662 60.033 61.300 -1.008 0.000 1.173 382 I CB 0.773 38.364 38.000 -0.682 0.000 1.338 382 I HN 0.306 nan 8.210 nan 0.000 0.456 383 Y N 4.143 124.056 120.300 -0.644 0.000 2.499 383 Y HA 0.435 4.986 4.550 0.000 0.000 0.347 383 Y C -0.158 175.835 175.900 0.155 0.000 0.987 383 Y CA -0.836 57.247 58.100 -0.028 0.000 1.044 383 Y CB 1.592 40.111 38.460 0.098 0.000 1.245 383 Y HN 0.440 nan 8.280 nan 0.000 0.461 384 Y N -0.395 120.165 120.300 0.434 0.000 2.545 384 Y HA 0.704 5.254 4.550 0.000 0.000 0.324 384 Y C -1.400 174.835 175.900 0.558 0.000 1.220 384 Y CA -1.927 56.474 58.100 0.503 0.000 1.290 384 Y CB 1.100 39.996 38.460 0.726 0.000 1.355 384 Y HN 0.537 nan 8.280 nan 0.000 0.516 385 Y N 2.035 122.705 120.300 0.617 0.000 2.379 385 Y HA 0.396 4.946 4.550 0.000 0.000 0.342 385 Y C -2.648 173.390 175.900 0.230 0.000 1.126 385 Y CA -3.073 55.230 58.100 0.339 0.000 1.310 385 Y CB 1.618 40.236 38.460 0.265 0.000 1.115 385 Y HN 0.374 nan 8.280 nan 0.000 0.505 386 P HA -0.225 nan 4.420 nan 0.000 0.217 386 P C 1.308 177.998 177.300 -1.017 0.000 1.151 386 P CA 1.912 64.600 63.100 -0.687 0.000 0.849 386 P CB 0.344 31.872 31.700 -0.286 0.000 0.787 387 K N -0.374 119.060 120.400 -1.610 0.000 2.360 387 K HA -0.074 4.246 4.320 0.000 0.000 0.201 387 K C 2.115 178.108 176.600 -1.011 0.000 1.046 387 K CA 1.270 56.374 56.287 -1.973 0.000 0.945 387 K CB -0.897 30.620 32.500 -1.638 0.000 0.750 387 K HN 0.081 nan 8.250 nan 0.000 0.464 388 G N 1.509 109.916 108.800 -0.655 0.000 2.442 388 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 388 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 388 G C 1.407 175.956 174.900 -0.585 0.000 1.141 388 G CA 0.776 45.819 45.100 -0.096 0.000 0.763 388 G HN 0.393 nan 8.290 nan 0.000 0.554 389 I N -1.098 119.015 120.570 -0.762 0.000 2.394 389 I HA -0.088 4.082 4.170 0.000 0.000 0.251 389 I C 2.366 178.290 176.117 -0.322 0.000 1.136 389 I CA 0.958 61.828 61.300 -0.717 0.000 1.425 389 I CB -0.018 37.788 38.000 -0.322 0.000 1.079 389 I HN 0.302 nan 8.210 nan 0.000 0.425 390 Y N 1.003 121.071 120.300 -0.386 0.000 2.163 390 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 390 Y C 2.671 178.370 175.900 -0.334 0.000 1.136 390 Y CA 1.989 59.945 58.100 -0.240 0.000 1.147 390 Y CB -0.464 37.895 38.460 -0.168 0.000 0.987 390 Y HN 0.110 nan 8.280 nan 0.000 0.509 391 S N -0.558 114.986 115.700 -0.261 0.000 2.368 391 S HA -0.190 4.280 4.470 0.000 0.000 0.225 391 S C 2.138 176.240 174.600 -0.830 0.000 1.030 391 S CA 1.424 59.181 58.200 -0.738 0.000 0.999 391 S CB -0.732 61.561 63.200 -1.512 0.000 0.844 391 S HN 0.329 nan 8.310 nan 0.000 0.459 392 V N 2.230 121.843 119.914 -0.502 0.000 2.295 392 V HA -0.175 3.945 4.120 0.000 0.000 0.246 392 V C 2.405 178.594 176.094 0.160 0.000 1.049 392 V CA 1.447 63.732 62.300 -0.024 0.000 1.024 392 V CB -0.559 31.288 31.823 0.041 0.000 0.648 392 V HN 0.442 nan 8.190 nan 0.000 0.447 393 M N -0.130 119.446 119.600 -0.039 0.000 2.117 393 M HA -0.166 4.314 4.480 0.000 0.000 0.262 393 M C 2.070 178.385 176.300 0.024 0.000 1.065 393 M CA 2.001 57.302 55.300 0.003 0.000 1.114 393 M CB -1.481 31.065 32.600 -0.090 0.000 1.361 393 M HN 0.479 nan 8.290 nan 0.000 0.408 394 D N -0.526 119.800 120.400 -0.124 0.000 2.117 394 D HA -0.228 4.412 4.640 0.000 0.000 0.197 394 D C 1.998 178.322 176.300 0.040 0.000 0.987 394 D CA 1.247 55.180 54.000 -0.113 0.000 0.829 394 D CB -0.184 40.493 40.800 -0.205 0.000 0.961 394 D HN 0.337 nan 8.370 nan 0.000 0.460 395 Y N -0.375 119.897 120.300 -0.046 0.000 2.145 395 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 395 Y C 1.861 177.794 175.900 0.056 0.000 1.145 395 Y CA 1.551 59.678 58.100 0.045 0.000 1.148 395 Y CB -0.571 38.007 38.460 0.197 0.000 0.981 395 Y HN -0.017 nan 8.280 nan 0.000 0.507 396 F N 0.651 120.699 119.950 0.164 0.000 2.134 396 F HA -0.170 4.357 4.527 0.000 0.000 0.299 396 F C 2.573 178.407 175.800 0.056 0.000 1.097 396 F CA 2.085 60.194 58.000 0.182 0.000 1.264 396 F CB -0.536 38.612 39.000 0.247 0.000 1.001 396 F HN -0.013 nan 8.300 nan 0.000 0.479 397 K N 0.134 120.640 120.400 0.178 0.000 2.025 397 K HA -0.167 4.153 4.320 0.000 0.000 0.207 397 K C 1.781 178.360 176.600 -0.035 0.000 1.049 397 K CA 1.697 58.035 56.287 0.085 0.000 0.933 397 K CB -0.122 32.408 32.500 0.050 0.000 0.714 397 K HN 0.158 nan 8.250 nan 0.000 0.438 398 N N 0.599 119.232 118.700 -0.112 0.000 2.376 398 N HA -0.106 4.634 4.740 0.000 0.000 0.177 398 N C 1.568 176.853 175.510 -0.375 0.000 1.024 398 N CA 0.959 53.896 53.050 -0.188 0.000 0.893 398 N CB 0.129 38.543 38.487 -0.122 0.000 0.980 398 N HN 0.171 nan 8.380 nan 0.000 0.439 399 K N -0.123 119.912 120.400 -0.607 0.000 2.276 399 K HA 0.079 4.399 4.320 0.000 0.000 0.198 399 K C -0.031 175.955 176.600 -1.022 0.000 1.052 399 K CA 0.703 56.409 56.287 -0.969 0.000 0.984 399 K CB 0.110 31.623 32.500 -1.646 0.000 0.836 399 K HN -0.014 nan 8.250 nan 0.000 0.490 400 Y N 0.462 120.540 120.300 -0.371 0.000 2.781 400 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 400 Y C -1.038 174.937 175.900 0.125 0.000 1.019 400 Y CA -1.283 56.734 58.100 -0.137 0.000 1.372 400 Y CB -0.596 37.806 38.460 -0.098 0.000 1.260 400 Y HN 0.020 nan 8.280 nan 0.000 0.546 401 Y N -0.908 119.472 120.300 0.134 0.000 3.389 401 Y HA -0.354 4.196 4.550 0.000 0.000 0.213 401 Y C 0.764 176.759 175.900 0.159 0.000 1.272 401 Y CA 0.462 58.644 58.100 0.137 0.000 1.444 401 Y CB -2.229 36.327 38.460 0.160 0.000 1.445 401 Y HN 0.538 nan 8.280 nan 0.000 0.583 402 N N -0.717 118.104 118.700 0.202 0.000 2.667 402 N HA -0.142 4.598 4.740 0.000 0.000 0.263 402 N C -2.406 173.250 175.510 0.244 0.000 1.038 402 N CA 0.746 53.907 53.050 0.185 0.000 0.749 402 N CB 0.218 38.787 38.487 0.137 0.000 0.892 402 N HN 0.493 nan 8.380 nan 0.000 0.546 403 P HA 0.197 nan 4.420 nan 0.000 0.276 403 P C -0.204 177.255 177.300 0.264 0.000 1.244 403 P CA -0.785 62.528 63.100 0.355 0.000 0.801 403 P CB 0.839 32.787 31.700 0.413 0.000 1.006 404 L N 2.403 123.803 121.223 0.294 0.000 2.360 404 L HA 0.360 4.700 4.340 0.000 0.000 0.276 404 L C -0.498 176.509 176.870 0.228 0.000 1.121 404 L CA 0.051 55.019 54.840 0.214 0.000 0.845 404 L CB -0.602 41.626 42.059 0.282 0.000 1.143 404 L HN 0.229 nan 8.230 nan 0.000 0.452 405 I N 5.295 125.880 120.570 0.025 0.000 2.608 405 I HA 0.363 4.533 4.170 0.000 0.000 0.295 405 I C -1.327 174.631 176.117 -0.265 0.000 1.049 405 I CA -0.605 60.706 61.300 0.018 0.000 1.063 405 I CB 1.911 39.910 38.000 -0.002 0.000 1.248 405 I HN 0.493 nan 8.210 nan 0.000 0.424 406 Y N 3.997 124.330 120.300 0.054 0.000 2.361 406 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 406 Y C -0.237 175.607 175.900 -0.093 0.000 0.965 406 Y CA -0.889 57.143 58.100 -0.115 0.000 1.091 406 Y CB 2.084 40.423 38.460 -0.203 0.000 1.182 406 Y HN 0.114 nan 8.280 nan 0.000 0.450 407 V N 3.645 123.564 119.914 0.009 0.000 2.397 407 V HA 0.004 4.124 4.120 0.000 0.000 0.262 407 V C 0.847 176.860 176.094 -0.135 0.000 1.047 407 V CA 0.564 62.855 62.300 -0.015 0.000 1.003 407 V CB 0.262 32.149 31.823 0.107 0.000 1.037 407 V HN 1.038 nan 8.190 nan 0.000 0.480 408 T N 1.254 115.746 114.554 -0.103 0.000 3.081 408 T HA 0.238 4.588 4.350 0.000 0.000 0.255 408 T C 0.387 175.022 174.700 -0.109 0.000 1.113 408 T CA 0.149 62.175 62.100 -0.124 0.000 1.082 408 T CB 0.220 69.065 68.868 -0.038 0.000 0.939 408 T HN 0.669 nan 8.240 nan 0.000 0.506 409 E N 0.713 120.816 120.200 -0.161 0.000 2.381 409 E HA 0.405 4.755 4.350 0.000 0.000 0.286 409 E C -1.576 174.796 176.600 -0.380 0.000 0.960 409 E CA -0.707 55.597 56.400 -0.159 0.000 0.793 409 E CB 1.764 31.378 29.700 -0.142 0.000 1.225 409 E HN 0.226 nan 8.360 nan 0.000 0.420 410 N N 1.886 120.391 118.700 -0.326 0.000 2.777 410 N HA 0.416 5.156 4.740 0.000 0.000 0.260 410 N C -1.419 174.135 175.510 0.075 0.000 1.113 410 N CA -0.139 52.730 53.050 -0.301 0.000 0.996 410 N CB 1.704 40.157 38.487 -0.056 0.000 1.584 410 N HN 0.644 nan 8.380 nan 0.000 0.573 411 G N 1.967 110.909 108.800 0.237 0.000 2.488 411 G HA2 0.555 4.515 3.960 0.000 0.000 0.301 411 G HA3 0.555 4.515 3.960 0.000 0.000 0.301 411 G C -2.016 172.929 174.900 0.076 0.000 1.339 411 G CA -0.556 44.745 45.100 0.335 0.000 0.803 411 G HN 0.504 nan 8.290 nan 0.000 0.482 412 I N 0.088 120.594 120.570 -0.106 0.000 2.913 412 I HA 0.645 4.815 4.170 0.000 0.000 0.302 412 I C 0.030 175.665 176.117 -0.804 0.000 1.246 412 I CA -0.804 60.121 61.300 -0.625 0.000 1.010 412 I CB 2.305 39.718 38.000 -0.977 0.000 1.259 412 I HN 0.854 nan 8.210 nan 0.000 0.434 413 S N 3.339 118.222 115.700 -1.361 0.000 2.687 413 S HA 0.820 5.290 4.470 0.000 0.000 0.283 413 S C -0.400 173.799 174.600 -0.669 0.000 1.170 413 S CA -0.210 57.183 58.200 -1.345 0.000 1.008 413 S CB 1.688 63.937 63.200 -1.586 0.000 1.026 413 S HN 0.723 nan 8.310 nan 0.000 0.541 414 T N -1.391 112.898 114.554 -0.441 0.000 2.900 414 T HA 0.656 5.006 4.350 0.000 0.000 0.295 414 T C -3.317 171.283 174.700 -0.166 0.000 1.044 414 T CA -2.179 59.778 62.100 -0.239 0.000 0.995 414 T CB 1.023 69.805 68.868 -0.142 0.000 1.072 414 T HN 0.402 nan 8.240 nan 0.000 0.473 415 P HA 0.185 nan 4.420 nan 0.000 0.265 415 P C 1.091 178.397 177.300 0.011 0.000 1.187 415 P CA 0.017 63.089 63.100 -0.048 0.000 0.766 415 P CB 0.229 31.910 31.700 -0.030 0.000 0.820 416 G N 1.748 110.575 108.800 0.045 0.000 2.712 416 G HA2 -0.139 3.821 3.960 0.000 0.000 0.212 416 G HA3 -0.139 3.821 3.960 0.000 0.000 0.212 416 G C 0.913 175.878 174.900 0.110 0.000 1.142 416 G CA 0.162 45.331 45.100 0.115 0.000 0.789 416 G HN 0.389 nan 8.290 nan 0.000 0.535 417 D N 0.845 121.285 120.400 0.067 0.000 2.224 417 D HA -0.013 4.627 4.640 0.000 0.000 0.205 417 D C 1.031 177.364 176.300 0.055 0.000 0.965 417 D CA 0.362 54.396 54.000 0.058 0.000 0.852 417 D CB 0.141 40.962 40.800 0.036 0.000 0.947 417 D HN 0.435 nan 8.370 nan 0.000 0.494 418 E N 1.523 121.753 120.200 0.051 0.000 2.415 418 E HA 0.027 4.377 4.350 0.000 0.000 0.262 418 E C 0.411 177.043 176.600 0.055 0.000 1.038 418 E CA -0.223 56.201 56.400 0.039 0.000 0.921 418 E CB 0.429 30.145 29.700 0.026 0.000 0.950 418 E HN 0.275 nan 8.360 nan 0.000 0.438 419 N N 1.347 120.062 118.700 0.026 0.000 2.322 419 N HA 0.005 4.745 4.740 0.000 0.000 0.270 419 N C 0.812 176.303 175.510 -0.031 0.000 1.286 419 N CA -0.470 52.590 53.050 0.017 0.000 0.948 419 N CB 0.595 39.080 38.487 -0.004 0.000 1.164 419 N HN 0.390 nan 8.380 nan 0.000 0.551 420 R N -0.434 120.014 120.500 -0.088 0.000 2.094 420 R HA -0.177 4.163 4.340 0.000 0.000 0.239 420 R C 1.117 177.200 176.300 -0.361 0.000 1.137 420 R CA 1.750 57.647 56.100 -0.337 0.000 0.943 420 R CB -0.422 29.691 30.300 -0.312 0.000 0.850 420 R HN 0.591 nan 8.270 nan 0.000 0.433 421 N N 0.697 119.274 118.700 -0.205 0.000 2.069 421 N HA -0.196 4.544 4.740 0.000 0.000 0.191 421 N C 1.822 177.257 175.510 -0.126 0.000 1.031 421 N CA 1.592 54.548 53.050 -0.157 0.000 0.852 421 N CB -0.341 38.092 38.487 -0.091 0.000 1.018 421 N HN 0.442 nan 8.380 nan 0.000 0.423 422 Q N 0.306 120.055 119.800 -0.085 0.000 2.084 422 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 422 Q C 2.075 178.035 176.000 -0.067 0.000 0.978 422 Q CA 1.324 57.098 55.803 -0.048 0.000 0.844 422 Q CB -0.083 28.644 28.738 -0.018 0.000 0.898 422 Q HN 0.294 nan 8.270 nan 0.000 0.426 423 S N 0.352 116.002 115.700 -0.084 0.000 2.382 423 S HA -0.089 4.381 4.470 0.000 0.000 0.228 423 S C 1.867 176.402 174.600 -0.109 0.000 1.027 423 S CA 0.947 59.116 58.200 -0.051 0.000 0.991 423 S CB -0.031 63.205 63.200 0.059 0.000 0.823 423 S HN 0.306 nan 8.310 nan 0.000 0.469 424 M N 0.818 120.287 119.600 -0.219 0.000 2.254 424 M HA 0.116 4.596 4.480 0.000 0.000 0.265 424 M C 0.779 176.955 176.300 -0.207 0.000 1.066 424 M CA 1.000 56.171 55.300 -0.215 0.000 1.123 424 M CB -1.107 31.336 32.600 -0.261 0.000 1.388 424 M HN 0.232 nan 8.290 nan 0.000 0.425 425 L N 2.678 123.778 121.223 -0.205 0.000 2.583 425 L HA 0.032 4.372 4.340 0.000 0.000 0.239 425 L C 0.023 176.683 176.870 -0.350 0.000 1.347 425 L CA -0.492 54.151 54.840 -0.328 0.000 1.246 425 L CB -0.801 41.208 42.059 -0.084 0.000 1.496 425 L HN 0.199 nan 8.230 nan 0.000 0.413 426 D N -1.330 118.872 120.400 -0.331 0.000 2.845 426 D HA -0.067 4.573 4.640 0.000 0.000 0.235 426 D C 0.842 177.031 176.300 -0.185 0.000 1.158 426 D CA -0.429 53.458 54.000 -0.188 0.000 0.990 426 D CB 0.123 40.855 40.800 -0.113 0.000 1.094 426 D HN 0.251 nan 8.370 nan 0.000 0.486 427 Y N 0.717 121.019 120.300 0.003 0.000 2.333 427 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 427 Y C 2.782 178.691 175.900 0.014 0.000 1.144 427 Y CA 1.491 59.593 58.100 0.002 0.000 1.228 427 Y CB -0.662 37.806 38.460 0.014 0.000 0.985 427 Y HN 0.323 nan 8.280 nan 0.000 0.542 428 T N -1.656 112.995 114.554 0.162 0.000 2.833 428 T HA -0.216 4.135 4.350 0.000 0.000 0.269 428 T C 1.925 176.688 174.700 0.106 0.000 1.054 428 T CA 1.341 63.535 62.100 0.157 0.000 1.135 428 T CB -0.266 68.671 68.868 0.115 0.000 0.869 428 T HN 0.334 nan 8.240 nan 0.000 0.466 429 R N 0.692 121.203 120.500 0.019 0.000 2.090 429 R HA 0.177 4.517 4.340 0.000 0.000 0.228 429 R C 2.440 178.714 176.300 -0.044 0.000 1.110 429 R CA 0.886 56.980 56.100 -0.010 0.000 0.973 429 R CB -0.387 29.890 30.300 -0.040 0.000 0.869 429 R HN 0.445 nan 8.270 nan 0.000 0.440 430 I N 1.124 121.619 120.570 -0.125 0.000 2.226 430 I HA -0.284 3.886 4.170 0.000 0.000 0.245 430 I C 1.533 177.386 176.117 -0.440 0.000 1.100 430 I CA 1.345 62.384 61.300 -0.435 0.000 1.374 430 I CB -0.351 37.411 38.000 -0.397 0.000 1.057 430 I HN 0.206 nan 8.210 nan 0.000 0.413 431 D N 0.086 120.410 120.400 -0.128 0.000 2.117 431 D HA -0.239 4.401 4.640 0.000 0.000 0.197 431 D C 1.912 178.110 176.300 -0.171 0.000 0.987 431 D CA 1.403 55.375 54.000 -0.046 0.000 0.829 431 D CB -0.404 40.591 40.800 0.324 0.000 0.961 431 D HN 0.361 nan 8.370 nan 0.000 0.460 432 Y N 1.271 121.487 120.300 -0.140 0.000 2.114 432 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 432 Y C 2.218 178.081 175.900 -0.061 0.000 1.143 432 Y CA 1.412 59.388 58.100 -0.208 0.000 1.135 432 Y CB -0.387 37.893 38.460 -0.301 0.000 0.980 432 Y HN -0.094 nan 8.280 nan 0.000 0.499 433 L N -0.192 121.060 121.223 0.049 0.000 2.017 433 L HA -0.265 4.075 4.340 0.000 0.000 0.208 433 L C 2.907 179.709 176.870 -0.112 0.000 1.073 433 L CA 1.520 56.378 54.840 0.029 0.000 0.745 433 L CB -1.191 40.906 42.059 0.063 0.000 0.894 433 L HN 0.579 nan 8.230 nan 0.000 0.432 434 c N -1.286 117.105 118.600 -0.349 0.000 2.440 434 c HA -0.072 4.498 4.570 0.000 0.000 0.278 434 c C 3.207 177.199 174.090 -0.165 0.000 1.295 434 c CA 0.317 56.514 56.329 -0.220 0.000 1.738 434 c CB -1.206 41.109 42.510 -0.324 0.000 1.987 434 c HN 0.619 nan 8.230 nan 0.000 0.492 435 S N 0.683 116.187 115.700 -0.327 0.000 2.383 435 S HA -0.217 4.253 4.470 0.000 0.000 0.227 435 S C 1.559 176.036 174.600 -0.205 0.000 1.026 435 S CA 1.786 59.752 58.200 -0.390 0.000 0.981 435 S CB -1.060 61.599 63.200 -0.902 0.000 0.818 435 S HN 0.797 nan 8.310 nan 0.000 0.472 436 H N 1.136 120.102 119.070 -0.173 0.000 2.403 436 H HA 0.316 4.872 4.556 0.000 0.000 0.298 436 H C 1.984 177.331 175.328 0.033 0.000 1.059 436 H CA 1.319 57.340 56.048 -0.045 0.000 1.363 436 H CB -0.260 29.429 29.762 -0.122 0.000 1.410 436 H HN 0.250 nan 8.280 nan 0.000 0.528 437 L N -0.711 120.547 121.223 0.058 0.000 2.141 437 L HA -0.206 4.134 4.340 0.000 0.000 0.209 437 L C 2.564 179.551 176.870 0.196 0.000 1.094 437 L CA 0.742 55.625 54.840 0.072 0.000 0.763 437 L CB -0.303 41.715 42.059 -0.070 0.000 0.908 437 L HN 0.462 nan 8.230 nan 0.000 0.437 438 c N -0.154 118.491 118.600 0.074 0.000 2.436 438 c HA -0.220 4.350 4.570 0.000 0.000 0.277 438 c C 2.706 176.738 174.090 -0.098 0.000 1.241 438 c CA 0.678 56.980 56.329 -0.044 0.000 1.721 438 c CB -0.829 41.574 42.510 -0.178 0.000 2.043 438 c HN 0.465 nan 8.230 nan 0.000 0.472 439 F N 0.385 120.321 119.950 -0.024 0.000 2.234 439 F HA -0.008 4.519 4.527 0.000 0.000 0.299 439 F C 2.019 177.864 175.800 0.076 0.000 1.087 439 F CA 1.336 59.343 58.000 0.011 0.000 1.340 439 F CB -0.688 38.269 39.000 -0.072 0.000 1.031 439 F HN 0.191 nan 8.300 nan 0.000 0.500 440 L N 0.484 121.852 121.223 0.241 0.000 2.056 440 L HA -0.199 4.141 4.340 0.000 0.000 0.207 440 L C 2.124 179.054 176.870 0.100 0.000 1.078 440 L CA 1.781 56.745 54.840 0.206 0.000 0.749 440 L CB -1.103 41.130 42.059 0.290 0.000 0.901 440 L HN 0.100 nan 8.230 nan 0.000 0.433 441 N N -0.187 118.487 118.700 -0.043 0.000 2.120 441 N HA -0.269 4.471 4.740 0.000 0.000 0.188 441 N C 1.962 177.339 175.510 -0.223 0.000 1.024 441 N CA 1.780 54.547 53.050 -0.470 0.000 0.852 441 N CB -0.208 37.815 38.487 -0.772 0.000 1.003 441 N HN 0.389 nan 8.380 nan 0.000 0.424 442 K N -0.254 120.105 120.400 -0.069 0.000 2.057 442 K HA -0.072 4.248 4.320 0.000 0.000 0.207 442 K C 1.808 178.490 176.600 0.137 0.000 1.049 442 K CA 1.091 57.406 56.287 0.047 0.000 0.931 442 K CB -0.352 32.201 32.500 0.089 0.000 0.714 442 K HN 0.118 nan 8.250 nan 0.000 0.440 443 V N 1.241 121.204 119.914 0.082 0.000 2.548 443 V HA -0.163 3.957 4.120 0.000 0.000 0.249 443 V C 1.989 177.980 176.094 -0.172 0.000 1.055 443 V CA 1.336 63.456 62.300 -0.301 0.000 1.065 443 V CB -0.167 31.313 31.823 -0.572 0.000 0.681 443 V HN 0.318 nan 8.190 nan 0.000 0.462 444 I N -0.453 120.067 120.570 -0.083 0.000 2.252 444 I HA -0.227 3.943 4.170 0.000 0.000 0.245 444 I C 2.538 178.622 176.117 -0.053 0.000 1.102 444 I CA 1.692 62.963 61.300 -0.048 0.000 1.385 444 I CB -0.354 37.634 38.000 -0.021 0.000 1.064 444 I HN 0.242 nan 8.210 nan 0.000 0.414 445 K N 0.448 120.805 120.400 -0.071 0.000 2.076 445 K HA -0.106 4.214 4.320 0.000 0.000 0.204 445 K C 1.969 178.557 176.600 -0.020 0.000 1.051 445 K CA 1.169 57.425 56.287 -0.053 0.000 0.949 445 K CB 0.001 32.456 32.500 -0.076 0.000 0.726 445 K HN 0.353 nan 8.250 nan 0.000 0.443 446 E N 0.228 120.429 120.200 0.003 0.000 2.122 446 E HA -0.045 4.305 4.350 0.000 0.000 0.190 446 E C 1.408 178.012 176.600 0.008 0.000 0.977 446 E CA 0.665 57.087 56.400 0.038 0.000 0.820 446 E CB 0.354 30.139 29.700 0.141 0.000 0.770 446 E HN 0.027 nan 8.360 nan 0.000 0.462 447 K N 0.490 120.857 120.400 -0.056 0.000 2.358 447 K HA 0.026 4.346 4.320 0.000 0.000 0.200 447 K C -0.184 176.388 176.600 -0.047 0.000 1.030 447 K CA 0.160 56.403 56.287 -0.073 0.000 1.097 447 K CB 0.617 33.009 32.500 -0.179 0.000 0.862 447 K HN -0.033 nan 8.250 nan 0.000 0.534 448 D N 0.918 121.298 120.400 -0.034 0.000 2.772 448 D HA -0.140 4.500 4.640 0.000 0.000 0.233 448 D C -0.834 175.466 176.300 0.001 0.000 1.143 448 D CA 0.257 54.252 54.000 -0.008 0.000 0.700 448 D CB -1.341 39.463 40.800 0.006 0.000 1.076 448 D HN -0.130 nan 8.370 nan 0.000 0.430 449 V N 1.089 120.993 119.914 -0.016 0.000 2.637 449 V HA 0.086 4.207 4.120 0.000 0.000 0.296 449 V C 1.353 177.469 176.094 0.037 0.000 1.046 449 V CA -0.211 62.093 62.300 0.007 0.000 1.066 449 V CB 1.307 33.118 31.823 -0.020 0.000 0.968 449 V HN 0.317 nan 8.190 nan 0.000 0.483 450 N N 4.222 122.952 118.700 0.051 0.000 3.178 450 N HA 0.095 4.835 4.740 0.000 0.000 0.300 450 N C -0.638 174.870 175.510 -0.004 0.000 1.242 450 N CA 0.040 53.115 53.050 0.043 0.000 1.192 450 N CB -0.142 38.382 38.487 0.062 0.000 1.463 450 N HN 0.463 nan 8.380 nan 0.000 0.539 451 V N 2.533 122.464 119.914 0.028 0.000 2.407 451 V HA 0.233 4.353 4.120 0.000 0.000 0.278 451 V C 1.039 177.092 176.094 -0.067 0.000 1.037 451 V CA -0.296 61.995 62.300 -0.015 0.000 0.900 451 V CB 1.544 33.471 31.823 0.173 0.000 0.983 451 V HN 0.373 nan 8.190 nan 0.000 0.459 452 K N 2.908 122.956 120.400 -0.587 0.000 2.402 452 K HA 0.439 4.759 4.320 0.000 0.000 0.204 452 K C 0.514 176.328 176.600 -1.310 0.000 1.056 452 K CA 0.128 55.954 56.287 -0.769 0.000 1.069 452 K CB 1.469 33.618 32.500 -0.585 0.000 0.888 452 K HN 0.843 nan 8.250 nan 0.000 0.546 453 G N 0.574 108.543 108.800 -1.383 0.000 2.632 453 G HA2 0.367 4.327 3.960 0.000 0.000 0.292 453 G HA3 0.367 4.327 3.960 0.000 0.000 0.292 453 G C -2.446 172.143 174.900 -0.519 0.000 1.465 453 G CA -0.538 43.900 45.100 -1.103 0.000 0.824 453 G HN 0.066 nan 8.290 nan 0.000 0.509 454 Y N 0.759 120.796 120.300 -0.438 0.000 2.361 454 Y HA 0.692 5.242 4.550 0.000 0.000 0.328 454 Y C -1.499 174.408 175.900 0.011 0.000 1.044 454 Y CA -1.048 57.021 58.100 -0.051 0.000 1.085 454 Y CB 1.613 40.214 38.460 0.235 0.000 1.194 454 Y HN 0.482 nan 8.280 nan 0.000 0.438 455 L N 6.663 127.600 121.223 -0.478 0.000 2.342 455 L HA 0.772 5.112 4.340 0.000 0.000 0.276 455 L C -0.032 176.569 176.870 -0.449 0.000 0.997 455 L CA -1.094 53.559 54.840 -0.312 0.000 0.838 455 L CB 1.655 43.558 42.059 -0.260 0.000 1.224 455 L HN 0.824 nan 8.230 nan 0.000 0.416 456 A N 3.672 126.305 122.820 -0.312 0.000 2.425 456 A HA 0.103 4.423 4.320 0.000 0.000 0.249 456 A C -0.457 177.134 177.584 0.011 0.000 1.084 456 A CA -0.336 51.576 52.037 -0.208 0.000 0.781 456 A CB 0.435 19.348 19.000 -0.146 0.000 1.019 456 A HN 0.858 nan 8.150 nan 0.000 0.490 457 W N 2.067 123.323 121.300 -0.073 0.000 2.253 457 W HA 0.385 5.045 4.660 0.000 0.000 0.322 457 W C 0.285 176.843 176.519 0.066 0.000 1.342 457 W CA 0.416 57.763 57.345 0.003 0.000 1.218 457 W CB 0.313 29.807 29.460 0.056 0.000 1.205 457 W HN 1.639 nan 8.180 nan 0.000 0.551 458 A N 5.520 127.573 122.820 -1.279 0.000 1.740 458 A HA -0.286 4.034 4.320 0.000 0.000 0.325 458 A C 0.433 177.793 177.584 -0.374 0.000 1.042 458 A CA 0.513 51.925 52.037 -1.041 0.000 0.567 458 A CB -1.571 16.892 19.000 -0.896 0.000 1.864 458 A HN 1.153 nan 8.150 nan 0.000 0.275 459 L N 1.980 123.056 121.223 -0.245 0.000 2.083 459 L HA 0.291 4.631 4.340 0.000 0.000 0.209 459 L C 1.231 178.046 176.870 -0.092 0.000 1.083 459 L CA 2.255 57.044 54.840 -0.085 0.000 0.752 459 L CB 0.054 42.094 42.059 -0.033 0.000 0.899 459 L HN 1.514 nan 8.230 nan 0.000 0.433 460 G N -1.715 107.012 108.800 -0.122 0.000 2.687 460 G HA2 0.275 4.235 3.960 0.000 0.000 0.291 460 G HA3 0.275 4.235 3.960 0.000 0.000 0.291 460 G C -1.847 173.014 174.900 -0.066 0.000 1.420 460 G CA -0.689 44.357 45.100 -0.090 0.000 0.796 460 G HN -0.055 nan 8.290 nan 0.000 0.485 461 D N 0.542 120.914 120.400 -0.048 0.000 2.389 461 D HA 0.352 4.992 4.640 0.000 0.000 0.247 461 D C 0.270 176.779 176.300 0.348 0.000 1.128 461 D CA 0.511 54.576 54.000 0.109 0.000 0.884 461 D CB 1.325 42.132 40.800 0.012 0.000 1.194 461 D HN 0.554 nan 8.370 nan 0.000 0.441 462 N N -0.282 118.671 118.700 0.422 0.000 3.316 462 N HA 0.193 4.933 4.740 0.000 0.000 0.300 462 N C -1.387 174.190 175.510 0.112 0.000 1.567 462 N CA -0.953 52.350 53.050 0.422 0.000 0.821 462 N CB 0.337 38.916 38.487 0.153 0.000 1.748 462 N HN 0.294 nan 8.380 nan 0.000 0.603 463 Y N 0.450 120.595 120.300 -0.258 0.000 2.465 463 Y HA 0.328 4.878 4.550 0.000 0.000 0.331 463 Y C -0.176 175.415 175.900 -0.515 0.000 1.102 463 Y CA -0.175 57.442 58.100 -0.805 0.000 1.358 463 Y CB 0.627 38.650 38.460 -0.729 0.000 1.213 463 Y HN 0.708 nan 8.280 nan 0.000 0.525 464 E N 5.992 125.442 120.200 -1.250 0.000 2.133 464 E HA 0.280 4.630 4.350 0.000 0.000 0.274 464 E C -1.458 174.477 176.600 -1.109 0.000 0.930 464 E CA -0.611 55.291 56.400 -0.830 0.000 0.770 464 E CB 0.126 29.683 29.700 -0.238 0.000 1.104 464 E HN 0.479 nan 8.360 nan 0.000 0.403 465 F N 4.792 124.381 119.950 -0.602 0.000 2.604 465 F HA -0.051 4.476 4.527 0.000 0.000 0.393 465 F C 1.308 177.093 175.800 -0.027 0.000 1.043 465 F CA 1.604 59.429 58.000 -0.292 0.000 1.227 465 F CB -0.335 38.563 39.000 -0.169 0.000 1.016 465 F HN 0.826 nan 8.300 nan 0.000 0.556 466 N N -0.566 118.389 118.700 0.425 0.000 2.951 466 N HA -0.249 4.491 4.740 0.000 0.000 0.213 466 N C 0.671 176.295 175.510 0.190 0.000 0.877 466 N CA 1.342 54.617 53.050 0.376 0.000 1.042 466 N CB -0.590 38.096 38.487 0.331 0.000 1.005 466 N HN 0.441 nan 8.380 nan 0.000 0.604 467 K N 0.691 121.101 120.400 0.017 0.000 2.373 467 K HA 0.325 4.645 4.320 0.000 0.000 0.200 467 K C 1.527 178.066 176.600 -0.102 0.000 1.054 467 K CA 0.857 57.134 56.287 -0.018 0.000 1.065 467 K CB 0.522 33.015 32.500 -0.011 0.000 0.886 467 K HN 0.393 nan 8.250 nan 0.000 0.546 468 G N 1.967 110.615 108.800 -0.254 0.000 2.591 468 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 468 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 468 G C 0.265 174.775 174.900 -0.650 0.000 1.195 468 G CA 0.399 45.346 45.100 -0.255 0.000 0.989 468 G HN 0.239 nan 8.290 nan 0.000 0.551 469 F N 1.991 121.897 119.950 -0.074 0.000 2.735 469 F HA 0.336 4.863 4.527 0.000 0.000 0.304 469 F C 2.370 178.157 175.800 -0.022 0.000 1.119 469 F CA 0.845 58.760 58.000 -0.143 0.000 1.280 469 F CB 0.678 39.415 39.000 -0.438 0.000 0.994 469 F HN 0.544 nan 8.300 nan 0.000 0.520 470 T N -2.053 112.553 114.554 0.087 0.000 3.118 470 T HA 0.153 4.503 4.350 0.000 0.000 0.260 470 T C 0.513 175.244 174.700 0.052 0.000 1.139 470 T CA 0.675 62.823 62.100 0.079 0.000 1.085 470 T CB -0.690 68.212 68.868 0.056 0.000 0.934 470 T HN 0.038 nan 8.240 nan 0.000 0.518 471 V N -2.182 117.757 119.914 0.042 0.000 2.925 471 V HA 0.743 4.863 4.120 0.000 0.000 0.311 471 V C -1.163 174.958 176.094 0.046 0.000 1.104 471 V CA -1.723 60.567 62.300 -0.016 0.000 0.954 471 V CB 2.170 33.935 31.823 -0.096 0.000 1.022 471 V HN 0.145 nan 8.190 nan 0.000 0.427 472 R N 2.332 122.814 120.500 -0.030 0.000 2.562 472 R HA 0.637 4.977 4.340 0.000 0.000 0.298 472 R C -0.969 175.274 176.300 -0.095 0.000 0.961 472 R CA -0.446 55.686 56.100 0.054 0.000 0.881 472 R CB 2.088 32.437 30.300 0.081 0.000 1.159 472 R HN 0.828 nan 8.270 nan 0.000 0.450 473 F N -0.125 119.834 119.950 0.015 0.000 2.728 473 F HA 0.253 4.780 4.527 0.000 0.000 0.314 473 F C 1.436 177.187 175.800 -0.083 0.000 1.094 473 F CA -0.304 57.693 58.000 -0.005 0.000 1.217 473 F CB 1.065 40.135 39.000 0.118 0.000 1.056 473 F HN 0.666 nan 8.300 nan 0.000 0.577 474 G N 0.318 109.162 108.800 0.073 0.000 2.527 474 G HA2 0.283 4.243 3.960 0.000 0.000 0.248 474 G HA3 0.283 4.243 3.960 0.000 0.000 0.248 474 G C 0.489 175.390 174.900 0.001 0.000 1.231 474 G CA -0.273 44.819 45.100 -0.014 0.000 0.838 474 G HN 0.112 nan 8.290 nan 0.000 0.570 475 L N 0.980 122.200 121.223 -0.006 0.000 2.509 475 L HA 0.174 4.514 4.340 0.000 0.000 0.222 475 L C 1.692 178.581 176.870 0.032 0.000 1.123 475 L CA 0.798 55.657 54.840 0.031 0.000 0.856 475 L CB -0.096 41.998 42.059 0.059 0.000 0.985 475 L HN 0.575 nan 8.230 nan 0.000 0.456 476 S N -2.204 113.498 115.700 0.005 0.000 2.500 476 S HA 0.457 4.927 4.470 0.000 0.000 0.301 476 S C -0.824 173.772 174.600 -0.006 0.000 1.092 476 S CA -0.708 57.492 58.200 0.001 0.000 1.030 476 S CB 1.275 64.456 63.200 -0.032 0.000 1.031 476 S HN 0.070 nan 8.310 nan 0.000 0.483 477 Y N 2.938 123.164 120.300 -0.123 0.000 2.304 477 Y HA 0.669 5.219 4.550 0.000 0.000 0.327 477 Y C -0.621 175.128 175.900 -0.252 0.000 1.209 477 Y CA -0.651 57.346 58.100 -0.172 0.000 1.299 477 Y CB 0.610 38.978 38.460 -0.155 0.000 1.249 477 Y HN 0.704 nan 8.280 nan 0.000 0.519 478 I N 5.617 125.479 120.570 -1.180 0.000 2.512 478 I HA 0.151 4.321 4.170 0.000 0.000 0.287 478 I C -1.209 173.941 176.117 -1.612 0.000 1.069 478 I CA -0.928 59.693 61.300 -1.132 0.000 1.056 478 I CB 1.634 39.039 38.000 -0.993 0.000 1.229 478 I HN 0.555 nan 8.210 nan 0.000 0.429 479 D N 5.356 125.184 120.400 -0.952 0.000 2.325 479 D HA 0.084 4.724 4.640 0.000 0.000 0.251 479 D C 0.448 176.421 176.300 -0.545 0.000 1.196 479 D CA -0.006 53.629 54.000 -0.609 0.000 0.866 479 D CB 0.843 41.540 40.800 -0.171 0.000 1.101 479 D HN 0.422 nan 8.370 nan 0.000 0.476 480 W N 2.738 123.922 121.300 -0.193 0.000 2.721 480 W HA -0.023 4.637 4.660 0.000 0.000 0.245 480 W C 1.608 178.040 176.519 -0.145 0.000 1.276 480 W CA -0.550 56.671 57.345 -0.207 0.000 1.342 480 W CB 0.163 29.453 29.460 -0.283 0.000 1.135 480 W HN 0.355 nan 8.180 nan 0.000 0.654 481 N N 0.001 118.732 118.700 0.053 0.000 2.392 481 N HA -0.046 4.694 4.740 0.000 0.000 0.177 481 N C 0.012 175.526 175.510 0.006 0.000 1.066 481 N CA 0.870 53.940 53.050 0.033 0.000 0.895 481 N CB 0.039 38.539 38.487 0.022 0.000 0.988 481 N HN 0.013 nan 8.380 nan 0.000 0.457 482 N N 0.314 118.993 118.700 -0.034 0.000 2.827 482 N HA -0.010 4.730 4.740 0.000 0.000 0.240 482 N C 0.286 175.717 175.510 -0.131 0.000 1.352 482 N CA -0.112 52.903 53.050 -0.058 0.000 0.760 482 N CB 0.459 38.907 38.487 -0.066 0.000 1.426 482 N HN -0.173 nan 8.380 nan 0.000 0.561 483 V N 0.342 120.205 119.914 -0.086 0.000 3.444 483 V HA 0.016 4.136 4.120 0.000 0.000 0.271 483 V C 1.601 177.527 176.094 -0.280 0.000 1.188 483 V CA 1.385 63.601 62.300 -0.139 0.000 1.168 483 V CB -1.065 30.811 31.823 0.087 0.000 0.810 483 V HN 0.406 nan 8.190 nan 0.000 0.500 484 T N 0.829 115.103 114.554 -0.467 0.000 2.622 484 T HA -0.119 4.231 4.350 0.000 0.000 0.266 484 T C 0.669 175.021 174.700 -0.580 0.000 1.047 484 T CA 1.870 63.409 62.100 -0.935 0.000 1.159 484 T CB -0.410 68.029 68.868 -0.714 0.000 0.863 484 T HN 0.601 nan 8.240 nan 0.000 0.422 485 D N 1.362 121.549 120.400 -0.355 0.000 2.372 485 D HA 0.243 4.883 4.640 0.000 0.000 0.243 485 D C 0.311 176.484 176.300 -0.211 0.000 1.121 485 D CA 0.074 53.928 54.000 -0.243 0.000 0.898 485 D CB 0.491 41.191 40.800 -0.167 0.000 1.202 485 D HN 0.022 nan 8.370 nan 0.000 0.428 486 R N 2.266 122.670 120.500 -0.159 0.000 2.415 486 R HA 0.256 4.596 4.340 0.000 0.000 0.292 486 R C -1.117 175.135 176.300 -0.080 0.000 1.295 486 R CA -0.629 55.394 56.100 -0.128 0.000 1.137 486 R CB 0.672 30.901 30.300 -0.118 0.000 1.135 486 R HN 0.335 nan 8.270 nan 0.000 0.560 487 D N 3.218 123.595 120.400 -0.038 0.000 2.232 487 D HA 0.210 4.850 4.640 0.000 0.000 0.242 487 D C 0.619 176.921 176.300 0.004 0.000 1.093 487 D CA -0.439 53.552 54.000 -0.015 0.000 0.845 487 D CB 2.070 42.871 40.800 0.001 0.000 1.124 487 D HN 0.193 nan 8.370 nan 0.000 0.467 488 L N 2.543 123.761 121.223 -0.009 0.000 2.513 488 L HA -0.007 4.333 4.340 0.000 0.000 0.272 488 L C 1.347 178.219 176.870 0.003 0.000 1.187 488 L CA 0.426 55.270 54.840 0.007 0.000 0.895 488 L CB 0.217 42.283 42.059 0.011 0.000 1.147 488 L HN 0.115 nan 8.230 nan 0.000 0.483 489 K N 2.793 123.200 120.400 0.012 0.000 2.318 489 K HA 0.168 4.488 4.320 0.000 0.000 0.243 489 K C 0.972 177.557 176.600 -0.024 0.000 1.047 489 K CA -0.909 55.363 56.287 -0.025 0.000 0.937 489 K CB 0.623 33.113 32.500 -0.018 0.000 1.225 489 K HN 0.346 nan 8.250 nan 0.000 0.506 490 K N 0.814 121.157 120.400 -0.094 0.000 2.103 490 K HA -0.141 4.179 4.320 0.000 0.000 0.207 490 K C 2.176 178.805 176.600 0.049 0.000 1.048 490 K CA 1.960 58.192 56.287 -0.093 0.000 0.930 490 K CB -0.442 31.841 32.500 -0.363 0.000 0.716 490 K HN 0.688 nan 8.250 nan 0.000 0.444 491 S N -0.086 115.642 115.700 0.047 0.000 2.368 491 S HA -0.095 4.375 4.470 0.000 0.000 0.225 491 S C 2.285 177.073 174.600 0.313 0.000 1.030 491 S CA 1.286 59.605 58.200 0.197 0.000 0.999 491 S CB -0.892 62.369 63.200 0.101 0.000 0.844 491 S HN 0.326 nan 8.310 nan 0.000 0.459 492 G N 1.283 110.192 108.800 0.181 0.000 2.418 492 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 492 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 492 G C 1.544 176.542 174.900 0.164 0.000 1.158 492 G CA 0.792 46.000 45.100 0.179 0.000 0.771 492 G HN 0.626 nan 8.290 nan 0.000 0.545 493 Q N -1.167 118.713 119.800 0.134 0.000 2.119 493 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 493 Q C 2.171 178.256 176.000 0.142 0.000 0.972 493 Q CA 1.323 57.187 55.803 0.103 0.000 0.847 493 Q CB -0.245 28.542 28.738 0.082 0.000 0.903 493 Q HN 0.718 nan 8.270 nan 0.000 0.433 494 W N 0.230 121.585 121.300 0.091 0.000 2.379 494 W HA -0.252 4.408 4.660 0.000 0.000 0.307 494 W C 1.895 178.537 176.519 0.204 0.000 1.200 494 W CA 1.156 58.577 57.345 0.127 0.000 1.297 494 W CB -0.539 28.990 29.460 0.115 0.000 1.140 494 W HN 0.122 nan 8.180 nan 0.000 0.507 495 Y N 1.812 121.881 120.300 -0.385 0.000 2.207 495 Y HA -0.285 4.265 4.550 0.000 0.000 0.287 495 Y C 2.730 178.393 175.900 -0.396 0.000 1.156 495 Y CA 2.462 60.146 58.100 -0.694 0.000 1.182 495 Y CB -1.163 37.178 38.460 -0.198 0.000 0.979 495 Y HN 0.296 nan 8.280 nan 0.000 0.521 496 Q N -1.243 118.454 119.800 -0.171 0.000 2.050 496 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 496 Q C 2.562 178.429 176.000 -0.221 0.000 0.980 496 Q CA 2.034 57.725 55.803 -0.188 0.000 0.840 496 Q CB -0.367 28.322 28.738 -0.082 0.000 0.898 496 Q HN 0.407 nan 8.270 nan 0.000 0.424 497 S N -0.530 115.049 115.700 -0.202 0.000 2.383 497 S HA -0.141 4.329 4.470 0.000 0.000 0.227 497 S C 1.585 176.026 174.600 -0.265 0.000 1.026 497 S CA 0.970 59.062 58.200 -0.179 0.000 0.981 497 S CB -0.491 62.658 63.200 -0.085 0.000 0.818 497 S HN 0.560 nan 8.310 nan 0.000 0.472 498 F N 2.030 121.615 119.950 -0.608 0.000 2.095 498 F HA -0.049 4.478 4.527 0.000 0.000 0.298 498 F C 1.782 177.250 175.800 -0.554 0.000 1.104 498 F CA 1.675 59.298 58.000 -0.629 0.000 1.232 498 F CB -0.336 38.052 39.000 -1.021 0.000 0.987 498 F HN 0.222 nan 8.300 nan 0.000 0.475 499 I N -0.660 119.625 120.570 -0.475 0.000 2.252 499 I HA -0.199 3.971 4.170 0.000 0.000 0.245 499 I C 0.527 176.431 176.117 -0.355 0.000 1.102 499 I CA 1.151 62.154 61.300 -0.494 0.000 1.385 499 I CB -0.443 37.300 38.000 -0.428 0.000 1.064 499 I HN -0.001 nan 8.210 nan 0.000 0.414 500 S N 2.068 117.601 115.700 -0.278 0.000 2.130 500 S HA 0.321 4.791 4.470 0.000 0.000 0.165 500 S C -2.088 172.409 174.600 -0.172 0.000 1.677 500 S CA -1.054 57.033 58.200 -0.189 0.000 1.227 500 S CB 0.652 63.772 63.200 -0.134 0.000 1.115 500 S HN 0.112 nan 8.310 nan 0.000 0.452 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 501 P CB 0.000 31.598 31.700 -0.171 0.000 0.726