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 3a17_1_D DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM ESAIGEHLQC PRTLTRRVPD TYTPPFPMWV GRADDALQQV DATA SEQUENCE VMGYLGVQFR DEDQRPAALQ AMRDIVAGFD LPDGPAHHDL THHIDNQGYE DATA SEQUENCE NLIVVGYWKD VSSQHRWSTS TPIASWWESE DRLSDGLGFF REIVAPRAEQ DATA SEQUENCE FETLYAFQED LPGVGAVMDG ISGEINEHGY WGSMRERFPI SQTDWMQASG DATA SEQUENCE ELRVIAGDPA VGGRVVVRGH DNIALIRSGQ DWADAEADER SLYLDEILPT DATA SEQUENCE LQSGMDFLRD NGPAVGCYSN RFVRNIDIDG NFLDLSYNIG HWASLDQLER DATA SEQUENCE WSESHPTHLR IFTTFFRVAA GLSKLRLYHE VSVFDAADQL YEYINCHPGT DATA SEQUENCE GMLRDAVTIA 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.550 174.600 -0.083 0.000 1.055 -8 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 -8 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 -7 G N 1.491 110.224 108.800 -0.111 0.000 2.570 -7 G HA2 0.412 4.370 3.960 -0.003 0.000 0.276 -7 G HA3 0.412 4.370 3.960 -0.003 0.000 0.276 -7 G C 0.791 175.669 174.900 -0.037 0.000 1.346 -7 G CA 0.120 45.177 45.100 -0.072 0.000 1.034 -7 G HN 0.347 nan 8.290 nan 0.000 0.512 -6 L N -1.150 120.058 121.223 -0.026 0.000 2.095 -6 L HA 0.198 4.536 4.340 -0.003 0.000 0.204 -6 L C 1.059 177.929 176.870 0.000 0.000 1.080 -6 L CA 1.225 56.059 54.840 -0.009 0.000 0.759 -6 L CB 0.158 42.213 42.059 -0.007 0.000 0.914 -6 L HN 0.149 nan 8.230 nan 0.000 0.439 -5 V N 1.524 121.435 119.914 -0.006 0.000 2.250 -5 V HA 0.375 4.493 4.120 -0.003 0.000 0.268 -5 V C -2.250 173.841 176.094 -0.005 0.000 1.043 -5 V CA -1.567 60.735 62.300 0.004 0.000 0.814 -5 V CB 0.153 31.979 31.823 0.005 0.000 1.072 -5 V HN 0.155 nan 8.190 nan 0.000 0.451 -4 P HA 0.405 nan 4.420 nan 0.000 0.269 -4 P C -0.127 177.187 177.300 0.023 0.000 1.209 -4 P CA -0.028 63.082 63.100 0.016 0.000 0.776 -4 P CB 0.853 32.587 31.700 0.056 0.000 0.876 -3 R N 0.854 121.376 120.500 0.036 0.000 2.869 -3 R HA 0.625 4.963 4.340 -0.003 0.000 0.263 -3 R C 0.609 176.949 176.300 0.065 0.000 1.066 -3 R CA -0.380 55.730 56.100 0.017 0.000 0.960 -3 R CB 1.328 31.613 30.300 -0.024 0.000 1.221 -3 R HN 0.697 nan 8.270 nan 0.000 0.474 -2 G N 0.676 109.481 108.800 0.007 0.000 2.622 -2 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.307 -2 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.307 -2 G C 0.824 175.735 174.900 0.018 0.000 1.226 -2 G CA 0.847 45.956 45.100 0.015 0.000 0.997 -2 G HN 0.708 nan 8.290 nan 0.000 0.551 -1 S N -0.626 115.059 115.700 -0.025 0.000 2.481 -1 S HA -0.005 4.463 4.470 -0.003 0.000 0.231 -1 S C 1.700 176.194 174.600 -0.176 0.000 0.996 -1 S CA 1.907 60.033 58.200 -0.124 0.000 0.942 -1 S CB -0.272 62.804 63.200 -0.206 0.000 0.768 -1 S HN 0.782 nan 8.310 nan 0.000 0.520 0 H N 0.134 119.201 119.070 -0.006 0.000 2.548 0 H HA 0.403 4.958 4.556 -0.001 0.000 0.268 0 H C 0.804 176.132 175.328 0.001 0.000 0.975 0 H CA 0.304 56.350 56.048 -0.003 0.000 1.195 0 H CB -0.125 29.634 29.762 -0.005 0.000 1.397 0 H HN 0.375 nan 8.280 nan 0.000 0.572 1 M N 1.229 120.883 119.600 0.090 0.000 2.240 1 M HA 0.018 4.497 4.480 -0.003 0.000 0.333 1 M C 0.060 176.383 176.300 0.040 0.000 1.110 1 M CA 0.087 55.420 55.300 0.055 0.000 1.173 1 M CB 0.788 33.404 32.600 0.028 0.000 1.458 1 M HN 0.194 nan 8.290 nan 0.000 0.458 2 E N 1.131 121.356 120.200 0.041 0.000 2.404 2 E HA 0.071 4.419 4.350 -0.003 0.000 0.261 2 E C -0.870 175.745 176.600 0.025 0.000 1.074 2 E CA -0.145 56.278 56.400 0.037 0.000 0.917 2 E CB 0.980 30.712 29.700 0.054 0.000 0.965 2 E HN 0.560 nan 8.360 nan 0.000 0.433 3 S N 0.505 116.214 115.700 0.015 0.000 2.585 3 S HA 0.348 4.817 4.470 -0.003 0.000 0.277 3 S C 0.780 175.377 174.600 -0.005 0.000 1.241 3 S CA -0.081 58.120 58.200 0.001 0.000 1.041 3 S CB 1.385 64.577 63.200 -0.015 0.000 0.987 3 S HN 0.578 nan 8.310 nan 0.000 0.512 4 A N 4.244 127.054 122.820 -0.017 0.000 2.015 4 A HA 0.185 4.503 4.320 -0.003 0.000 0.219 4 A C 0.737 178.279 177.584 -0.070 0.000 1.163 4 A CA 0.784 52.798 52.037 -0.039 0.000 0.646 4 A CB -0.604 18.363 19.000 -0.055 0.000 0.806 4 A HN 0.796 nan 8.150 nan 0.000 0.448 5 I N 0.994 121.521 120.570 -0.073 0.000 2.352 5 I HA 0.296 4.465 4.170 -0.003 0.000 0.290 5 I C 1.173 177.230 176.117 -0.100 0.000 1.036 5 I CA -0.492 60.745 61.300 -0.106 0.000 1.336 5 I CB 0.879 38.819 38.000 -0.099 0.000 1.407 5 I HN 0.212 nan 8.210 nan 0.000 0.497 6 G N 4.168 112.885 108.800 -0.139 0.000 2.474 6 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.233 6 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.233 6 G C 0.711 175.527 174.900 -0.140 0.000 1.278 6 G CA -0.195 44.833 45.100 -0.120 0.000 0.861 6 G HN 0.872 nan 8.290 nan 0.000 0.567 7 E N 0.444 120.640 120.200 -0.006 0.000 2.058 7 E HA -0.257 4.092 4.350 -0.003 0.000 0.194 7 E C 2.143 178.746 176.600 0.005 0.000 0.997 7 E CA 1.592 58.002 56.400 0.018 0.000 0.801 7 E CB -0.084 29.657 29.700 0.068 0.000 0.746 7 E HN 0.802 nan 8.360 nan 0.000 0.450 8 H N -0.352 118.712 119.070 -0.009 0.000 2.545 8 H HA -0.045 4.509 4.556 -0.003 0.000 0.282 8 H C 1.570 176.892 175.328 -0.010 0.000 1.020 8 H CA 0.722 56.766 56.048 -0.006 0.000 1.243 8 H CB -0.113 29.648 29.762 -0.001 0.000 1.377 8 H HN 0.266 nan 8.280 nan 0.000 0.581 9 L N 0.490 121.428 121.223 -0.476 0.000 2.640 9 L HA 0.159 4.498 4.340 -0.003 0.000 0.230 9 L C 0.536 177.303 176.870 -0.172 0.000 1.123 9 L CA -0.082 54.551 54.840 -0.346 0.000 0.900 9 L CB 0.239 42.029 42.059 -0.447 0.000 1.146 9 L HN 0.074 nan 8.230 nan 0.000 0.484 10 Q N 0.469 120.193 119.800 -0.128 0.000 2.327 10 Q HA 0.345 4.683 4.340 -0.003 0.000 0.254 10 Q C -0.381 175.585 176.000 -0.055 0.000 0.952 10 Q CA -0.175 55.580 55.803 -0.080 0.000 0.884 10 Q CB 1.775 30.477 28.738 -0.060 0.000 1.224 10 Q HN 0.412 nan 8.270 nan 0.000 0.422 11 C N -0.377 118.893 119.300 -0.050 0.000 3.340 11 C HA 0.715 5.173 4.460 -0.003 0.000 0.333 11 C C -2.749 172.218 174.990 -0.038 0.000 1.464 11 C CA -2.191 56.804 59.018 -0.038 0.000 1.337 11 C CB 0.206 27.924 27.740 -0.036 0.000 1.740 11 C HN 0.592 nan 8.230 nan 0.000 0.450 12 P HA 0.321 nan 4.420 nan 0.000 0.266 12 P C -0.455 176.818 177.300 -0.044 0.000 1.215 12 P CA 0.391 63.470 63.100 -0.034 0.000 0.763 12 P CB 0.235 31.920 31.700 -0.026 0.000 0.806 13 R N 1.439 121.908 120.500 -0.052 0.000 2.491 13 R HA 0.175 4.513 4.340 -0.003 0.000 0.283 13 R C 1.373 177.633 176.300 -0.068 0.000 1.072 13 R CA 0.356 56.415 56.100 -0.069 0.000 1.048 13 R CB 0.341 30.597 30.300 -0.073 0.000 0.983 13 R HN 0.546 nan 8.270 nan 0.000 0.450 14 T N -0.496 114.005 114.554 -0.088 0.000 3.000 14 T HA 0.197 4.545 4.350 -0.003 0.000 0.248 14 T C 0.681 175.310 174.700 -0.118 0.000 1.034 14 T CA -0.039 62.013 62.100 -0.081 0.000 1.060 14 T CB 0.345 69.173 68.868 -0.067 0.000 0.983 14 T HN 0.252 nan 8.240 nan 0.000 0.482 15 L N 3.406 124.514 121.223 -0.193 0.000 2.313 15 L HA 0.538 4.876 4.340 -0.003 0.000 0.283 15 L C 0.418 177.172 176.870 -0.193 0.000 1.013 15 L CA -1.002 53.674 54.840 -0.274 0.000 0.816 15 L CB 1.782 43.497 42.059 -0.573 0.000 1.236 15 L HN 0.249 nan 8.230 nan 0.000 0.419 16 T N -0.027 114.449 114.554 -0.131 0.000 2.881 16 T HA 0.498 4.846 4.350 -0.003 0.000 0.278 16 T C 0.406 175.060 174.700 -0.078 0.000 0.982 16 T CA -0.866 61.182 62.100 -0.086 0.000 0.989 16 T CB 1.245 70.081 68.868 -0.053 0.000 1.058 16 T HN 0.459 nan 8.240 nan 0.000 0.529 17 R N -0.003 120.462 120.500 -0.058 0.000 2.738 17 R HA 0.325 4.663 4.340 -0.003 0.000 0.275 17 R C 1.656 177.927 176.300 -0.049 0.000 1.121 17 R CA -0.593 55.482 56.100 -0.041 0.000 1.207 17 R CB 0.352 30.624 30.300 -0.046 0.000 1.141 17 R HN 0.832 nan 8.270 nan 0.000 0.571 18 R N -0.628 119.838 120.500 -0.057 0.000 2.359 18 R HA 0.131 4.469 4.340 -0.003 0.000 0.231 18 R C -0.029 176.146 176.300 -0.209 0.000 0.913 18 R CA -0.114 55.936 56.100 -0.084 0.000 1.075 18 R CB 0.130 30.423 30.300 -0.013 0.000 1.087 18 R HN 0.327 nan 8.270 nan 0.000 0.515 19 V N -1.968 117.765 119.914 -0.301 0.000 2.823 19 V HA 0.647 4.765 4.120 -0.003 0.000 0.312 19 V C -2.664 173.323 176.094 -0.177 0.000 1.072 19 V CA -2.910 59.181 62.300 -0.348 0.000 0.937 19 V CB 1.902 33.258 31.823 -0.777 0.000 1.013 19 V HN -0.046 nan 8.190 nan 0.000 0.430 20 P HA 0.230 nan 4.420 nan 0.000 0.271 20 P C -0.000 177.289 177.300 -0.019 0.000 1.233 20 P CA 0.005 63.077 63.100 -0.045 0.000 0.789 20 P CB 0.665 32.351 31.700 -0.023 0.000 0.951 21 D N -0.150 120.239 120.400 -0.018 0.000 2.310 21 D HA -0.089 4.549 4.640 -0.003 0.000 0.212 21 D C 1.599 177.905 176.300 0.011 0.000 0.965 21 D CA 1.424 55.419 54.000 -0.008 0.000 0.879 21 D CB -0.242 40.538 40.800 -0.033 0.000 0.921 21 D HN 0.531 nan 8.370 nan 0.000 0.510 22 T N -2.180 112.381 114.554 0.011 0.000 3.118 22 T HA -0.124 4.224 4.350 -0.003 0.000 0.260 22 T C 0.984 175.686 174.700 0.004 0.000 1.139 22 T CA -0.435 61.667 62.100 0.005 0.000 1.085 22 T CB -0.626 68.239 68.868 -0.005 0.000 0.934 22 T HN 0.063 nan 8.240 nan 0.000 0.518 23 Y N 4.013 124.258 120.300 -0.092 0.000 2.903 23 Y HA 0.241 4.789 4.550 -0.002 0.000 0.338 23 Y C 0.062 175.898 175.900 -0.107 0.000 1.265 23 Y CA 0.136 58.163 58.100 -0.120 0.000 1.532 23 Y CB 0.246 38.601 38.460 -0.175 0.000 1.293 23 Y HN 0.285 nan 8.280 nan 0.000 0.609 24 T N 6.469 120.413 114.554 -1.016 0.000 2.841 24 T HA 0.489 4.837 4.350 -0.003 0.000 0.285 24 T C -2.920 171.034 174.700 -1.243 0.000 0.991 24 T CA -2.174 59.403 62.100 -0.872 0.000 0.966 24 T CB 1.615 70.232 68.868 -0.419 0.000 0.962 24 T HN 0.399 nan 8.240 nan 0.000 0.438 25 P HA 0.244 nan 4.420 nan 0.000 0.271 25 P C -1.666 175.292 177.300 -0.571 0.000 1.216 25 P CA -1.512 61.140 63.100 -0.746 0.000 0.776 25 P CB 0.261 31.507 31.700 -0.756 0.000 0.881 26 P HA 0.048 nan 4.420 nan 0.000 0.236 26 P C -0.410 176.745 177.300 -0.242 0.000 1.177 26 P CA 0.869 63.741 63.100 -0.380 0.000 0.773 26 P CB -0.033 31.485 31.700 -0.302 0.000 0.878 27 F N -2.302 117.565 119.950 -0.139 0.000 2.654 27 F HA 0.712 5.237 4.527 -0.004 0.000 0.308 27 F C -3.246 172.508 175.800 -0.077 0.000 1.108 27 F CA -3.612 54.322 58.000 -0.111 0.000 0.957 27 F CB 0.031 38.944 39.000 -0.145 0.000 1.309 27 F HN -0.406 nan 8.300 nan 0.000 0.446 28 P HA 0.338 nan 4.420 nan 0.000 0.275 28 P C -0.951 175.919 177.300 -0.715 0.000 1.227 28 P CA -0.055 62.818 63.100 -0.378 0.000 0.781 28 P CB 1.284 32.702 31.700 -0.470 0.000 0.906 29 M N 1.748 120.737 119.600 -1.018 0.000 2.658 29 M HA 0.502 4.980 4.480 -0.003 0.000 0.295 29 M C -0.704 175.009 176.300 -0.978 0.000 1.248 29 M CA -0.320 54.375 55.300 -1.009 0.000 0.843 29 M CB 2.419 34.379 32.600 -1.067 0.000 1.749 29 M HN 0.434 nan 8.290 nan 0.000 0.464 30 W N 0.942 122.179 121.300 -0.105 0.000 2.975 30 W HA 0.752 5.409 4.660 -0.005 0.000 0.342 30 W C -0.775 175.760 176.519 0.027 0.000 1.168 30 W CA -0.795 56.534 57.345 -0.028 0.000 1.141 30 W CB 1.516 30.964 29.460 -0.020 0.000 1.445 30 W HN 0.538 nan 8.180 nan 0.000 0.560 31 V N -0.907 119.176 119.914 0.283 0.000 3.040 31 V HA 0.914 5.033 4.120 -0.003 0.000 0.312 31 V C 0.050 176.295 176.094 0.252 0.000 1.115 31 V CA -0.925 61.517 62.300 0.238 0.000 0.998 31 V CB 1.068 32.928 31.823 0.062 0.000 1.042 31 V HN 0.649 nan 8.190 nan 0.000 0.433 32 G N 2.230 111.221 108.800 0.318 0.000 2.380 32 G HA2 0.460 4.418 3.960 -0.003 0.000 0.242 32 G HA3 0.460 4.418 3.960 -0.003 0.000 0.242 32 G C -0.174 174.787 174.900 0.102 0.000 1.298 32 G CA -0.370 44.840 45.100 0.185 0.000 0.878 32 G HN 0.722 nan 8.290 nan 0.000 0.542 33 R N 0.322 120.860 120.500 0.063 0.000 2.589 33 R HA 0.775 5.113 4.340 -0.003 0.000 0.293 33 R C -0.360 175.979 176.300 0.066 0.000 0.963 33 R CA -0.652 55.482 56.100 0.057 0.000 0.905 33 R CB 1.904 32.229 30.300 0.042 0.000 1.144 33 R HN 0.777 nan 8.270 nan 0.000 0.459 34 A N 1.761 124.638 122.820 0.095 0.000 2.540 34 A HA 0.409 4.727 4.320 -0.003 0.000 0.297 34 A C -1.038 176.617 177.584 0.119 0.000 1.056 34 A CA -0.936 51.159 52.037 0.097 0.000 0.700 34 A CB 1.236 20.315 19.000 0.132 0.000 1.280 34 A HN 0.708 nan 8.150 nan 0.000 0.398 35 D N 0.546 120.942 120.400 -0.006 0.000 2.447 35 D HA 0.278 4.917 4.640 -0.003 0.000 0.265 35 D C 0.599 176.638 176.300 -0.435 0.000 1.250 35 D CA 0.294 54.166 54.000 -0.214 0.000 1.046 35 D CB 0.220 40.925 40.800 -0.159 0.000 1.095 35 D HN 0.495 nan 8.370 nan 0.000 0.555 36 D N -1.505 118.454 120.400 -0.735 0.000 2.378 36 D HA -0.054 4.584 4.640 -0.003 0.000 0.222 36 D C 1.691 177.912 176.300 -0.132 0.000 0.980 36 D CA 0.979 54.685 54.000 -0.490 0.000 0.907 36 D CB -0.485 40.100 40.800 -0.358 0.000 0.899 36 D HN 0.409 nan 8.370 nan 0.000 0.527 37 A N 0.191 122.951 122.820 -0.100 0.000 1.933 37 A HA -0.005 4.314 4.320 -0.003 0.000 0.218 37 A C 1.243 178.841 177.584 0.023 0.000 1.175 37 A CA 0.343 52.365 52.037 -0.025 0.000 0.628 37 A CB -0.682 18.305 19.000 -0.021 0.000 0.814 37 A HN 0.383 nan 8.150 nan 0.000 0.444 38 L N 0.344 121.594 121.223 0.044 0.000 2.369 38 L HA 0.144 4.482 4.340 -0.003 0.000 0.279 38 L C 0.849 177.808 176.870 0.147 0.000 1.108 38 L CA 0.140 55.046 54.840 0.110 0.000 0.852 38 L CB 0.783 42.930 42.059 0.147 0.000 1.169 38 L HN 0.430 nan 8.230 nan 0.000 0.452 39 Q N 3.063 122.950 119.800 0.143 0.000 2.404 39 Q HA 0.215 4.553 4.340 -0.003 0.000 0.262 39 Q C -0.222 175.882 176.000 0.173 0.000 0.846 39 Q CA 0.020 55.910 55.803 0.146 0.000 0.978 39 Q CB 1.269 30.069 28.738 0.103 0.000 1.156 39 Q HN 0.689 nan 8.270 nan 0.000 0.548 40 Q N 1.012 120.916 119.800 0.174 0.000 2.364 40 Q HA 0.349 4.687 4.340 -0.003 0.000 0.257 40 Q C -1.531 174.570 176.000 0.168 0.000 0.956 40 Q CA -0.486 55.429 55.803 0.186 0.000 0.924 40 Q CB 2.367 31.187 28.738 0.135 0.000 1.413 40 Q HN 0.093 nan 8.270 nan 0.000 0.418 41 V N 0.391 120.411 119.914 0.178 0.000 2.966 41 V HA 0.864 4.982 4.120 -0.003 0.000 0.317 41 V C -0.670 175.505 176.094 0.135 0.000 1.070 41 V CA -0.513 61.868 62.300 0.136 0.000 1.008 41 V CB 1.869 33.717 31.823 0.040 0.000 1.070 41 V HN 0.493 nan 8.190 nan 0.000 0.457 42 V N 4.094 124.113 119.914 0.175 0.000 2.444 42 V HA 0.481 4.599 4.120 -0.003 0.000 0.294 42 V C -0.079 176.134 176.094 0.198 0.000 1.022 42 V CA -0.367 62.017 62.300 0.139 0.000 0.850 42 V CB 1.473 33.305 31.823 0.014 0.000 0.992 42 V HN 0.940 nan 8.190 nan 0.000 0.426 43 M N 4.549 124.193 119.600 0.075 0.000 2.080 43 M HA 0.502 4.980 4.480 -0.003 0.000 0.350 43 M C 0.522 176.792 176.300 -0.051 0.000 1.143 43 M CA -0.132 55.101 55.300 -0.112 0.000 1.064 43 M CB 1.287 33.900 32.600 0.022 0.000 1.429 43 M HN 0.686 nan 8.290 nan 0.000 0.418 44 G N 3.083 111.849 108.800 -0.058 0.000 2.504 44 G HA2 0.487 4.445 3.960 -0.003 0.000 0.326 44 G HA3 0.487 4.445 3.960 -0.003 0.000 0.326 44 G C -1.310 173.576 174.900 -0.023 0.000 1.073 44 G CA -0.270 44.872 45.100 0.070 0.000 1.030 44 G HN 0.581 nan 8.290 nan 0.000 0.448 45 Y N 2.573 122.943 120.300 0.116 0.000 2.477 45 Y HA 0.359 4.907 4.550 -0.003 0.000 0.349 45 Y C -0.061 175.948 175.900 0.181 0.000 0.977 45 Y CA -0.768 57.447 58.100 0.191 0.000 1.214 45 Y CB 1.350 39.990 38.460 0.301 0.000 1.124 45 Y HN 0.194 nan 8.280 nan 0.000 0.521 46 L N 3.560 124.917 121.223 0.223 0.000 2.287 46 L HA 0.678 5.016 4.340 -0.003 0.000 0.287 46 L C 0.514 177.328 176.870 -0.094 0.000 1.022 46 L CA -0.662 54.228 54.840 0.083 0.000 0.814 46 L CB 1.469 43.602 42.059 0.124 0.000 1.217 46 L HN 0.691 nan 8.230 nan 0.000 0.420 47 G N 2.396 110.882 108.800 -0.522 0.000 2.448 47 G HA2 0.691 4.649 3.960 -0.003 0.000 0.324 47 G HA3 0.691 4.649 3.960 -0.003 0.000 0.324 47 G C -1.487 173.170 174.900 -0.404 0.000 1.203 47 G CA -0.465 44.011 45.100 -1.039 0.000 0.954 47 G HN 0.296 nan 8.290 nan 0.000 0.480 48 V N 0.918 120.756 119.914 -0.127 0.000 2.588 48 V HA 0.540 4.658 4.120 -0.003 0.000 0.304 48 V C -0.249 175.937 176.094 0.154 0.000 1.042 48 V CA -0.751 61.575 62.300 0.043 0.000 0.877 48 V CB 1.512 33.427 31.823 0.153 0.000 0.996 48 V HN 0.823 nan 8.190 nan 0.000 0.425 49 Q N 3.997 123.882 119.800 0.142 0.000 2.353 49 Q HA 0.784 5.122 4.340 -0.003 0.000 0.268 49 Q C -1.768 174.452 176.000 0.367 0.000 1.045 49 Q CA -0.581 55.387 55.803 0.275 0.000 0.811 49 Q CB 2.374 31.281 28.738 0.280 0.000 1.305 49 Q HN 0.757 nan 8.270 nan 0.000 0.447 50 F N 0.322 120.364 119.950 0.154 0.000 2.686 50 F HA 0.570 5.095 4.527 -0.003 0.000 0.311 50 F C -0.432 175.417 175.800 0.081 0.000 1.128 50 F CA -1.025 57.047 58.000 0.119 0.000 0.946 50 F CB 1.373 40.395 39.000 0.037 0.000 1.336 50 F HN 0.573 nan 8.300 nan 0.000 0.457 51 R N -0.542 119.954 120.500 -0.006 0.000 2.383 51 R HA 0.251 4.589 4.340 -0.003 0.000 0.205 51 R C -0.949 175.270 176.300 -0.136 0.000 0.875 51 R CA 0.025 55.913 56.100 -0.355 0.000 1.039 51 R CB 0.309 30.128 30.300 -0.802 0.000 1.267 51 R HN 0.760 nan 8.270 nan 0.000 0.635 52 D N 1.160 121.592 120.400 0.053 0.000 2.175 52 D HA 0.072 4.710 4.640 -0.003 0.000 0.248 52 D C 0.654 177.056 176.300 0.170 0.000 1.047 52 D CA -0.239 53.802 54.000 0.068 0.000 0.883 52 D CB 1.577 42.403 40.800 0.043 0.000 1.180 52 D HN -0.045 nan 8.370 nan 0.000 0.438 53 E N 0.984 121.247 120.200 0.105 0.000 2.130 53 E HA -0.195 4.154 4.350 -0.003 0.000 0.196 53 E C 0.864 177.516 176.600 0.087 0.000 0.998 53 E CA 1.223 57.692 56.400 0.115 0.000 0.806 53 E CB -0.047 29.690 29.700 0.062 0.000 0.738 53 E HN 0.578 nan 8.360 nan 0.000 0.459 54 D N -0.640 119.790 120.400 0.050 0.000 2.363 54 D HA -0.089 4.550 4.640 -0.003 0.000 0.226 54 D C 1.320 177.609 176.300 -0.018 0.000 1.020 54 D CA 0.357 54.365 54.000 0.013 0.000 0.892 54 D CB -0.229 40.576 40.800 0.008 0.000 0.900 54 D HN 0.132 nan 8.370 nan 0.000 0.531 55 Q N -0.568 119.222 119.800 -0.016 0.000 2.356 55 Q HA 0.162 4.500 4.340 -0.003 0.000 0.205 55 Q C 1.822 177.569 176.000 -0.422 0.000 0.901 55 Q CA -0.270 55.453 55.803 -0.132 0.000 0.938 55 Q CB 0.311 29.038 28.738 -0.017 0.000 1.081 55 Q HN 0.234 nan 8.270 nan 0.000 0.517 56 R N 1.153 121.430 120.500 -0.371 0.000 2.080 56 R HA -0.137 4.201 4.340 -0.003 0.000 0.236 56 R C -0.852 175.258 176.300 -0.316 0.000 1.137 56 R CA 1.629 57.445 56.100 -0.473 0.000 0.943 56 R CB -0.676 29.556 30.300 -0.113 0.000 0.846 56 R HN 0.147 nan 8.270 nan 0.000 0.431 57 P HA -0.065 nan 4.420 nan 0.000 0.217 57 P C 0.679 177.912 177.300 -0.112 0.000 1.150 57 P CA 1.775 64.805 63.100 -0.115 0.000 0.832 57 P CB -0.039 31.618 31.700 -0.072 0.000 0.787 58 A N -0.155 122.586 122.820 -0.132 0.000 1.969 58 A HA -0.002 4.316 4.320 -0.003 0.000 0.218 58 A C 2.276 179.801 177.584 -0.099 0.000 1.169 58 A CA 1.813 53.799 52.037 -0.086 0.000 0.635 58 A CB -1.439 17.519 19.000 -0.071 0.000 0.810 58 A HN 0.196 nan 8.150 nan 0.000 0.445 59 A N -0.235 122.424 122.820 -0.269 0.000 1.897 59 A HA 0.088 4.407 4.320 -0.003 0.000 0.215 59 A C 2.100 179.618 177.584 -0.110 0.000 1.181 59 A CA 1.223 53.098 52.037 -0.270 0.000 0.620 59 A CB -0.545 17.992 19.000 -0.772 0.000 0.821 59 A HN 0.431 nan 8.150 nan 0.000 0.443 60 L N -0.856 120.285 121.223 -0.137 0.000 2.131 60 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 60 L C 2.812 179.666 176.870 -0.026 0.000 1.092 60 L CA 1.558 56.364 54.840 -0.057 0.000 0.759 60 L CB -0.350 41.668 42.059 -0.069 0.000 0.903 60 L HN 0.435 nan 8.230 nan 0.000 0.435 61 Q N 0.250 120.038 119.800 -0.020 0.000 2.083 61 Q HA -0.100 4.238 4.340 -0.003 0.000 0.198 61 Q C 2.241 178.269 176.000 0.047 0.000 0.969 61 Q CA 1.885 57.692 55.803 0.007 0.000 0.838 61 Q CB -0.265 28.481 28.738 0.014 0.000 0.900 61 Q HN 0.399 nan 8.270 nan 0.000 0.436 62 A N 0.400 123.292 122.820 0.120 0.000 1.940 62 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 62 A C 2.152 179.807 177.584 0.118 0.000 1.176 62 A CA 1.742 53.932 52.037 0.255 0.000 0.631 62 A CB -0.685 18.607 19.000 0.487 0.000 0.814 62 A HN 0.585 nan 8.150 nan 0.000 0.446 63 M N -1.015 118.622 119.600 0.062 0.000 2.099 63 M HA -0.133 4.345 4.480 -0.003 0.000 0.262 63 M C 2.311 178.540 176.300 -0.118 0.000 1.067 63 M CA 1.522 56.812 55.300 -0.017 0.000 1.124 63 M CB -0.208 32.405 32.600 0.021 0.000 1.353 63 M HN 0.372 nan 8.290 nan 0.000 0.410 64 R N 0.377 120.825 120.500 -0.086 0.000 2.105 64 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 64 R C 1.598 177.791 176.300 -0.177 0.000 1.135 64 R CA 1.793 57.825 56.100 -0.114 0.000 0.967 64 R CB -0.439 29.821 30.300 -0.067 0.000 0.861 64 R HN 0.523 nan 8.270 nan 0.000 0.442 65 D N 0.405 120.691 120.400 -0.189 0.000 2.103 65 D HA -0.101 4.537 4.640 -0.003 0.000 0.199 65 D C 1.937 177.952 176.300 -0.474 0.000 0.978 65 D CA 1.059 54.885 54.000 -0.289 0.000 0.829 65 D CB -0.186 40.456 40.800 -0.263 0.000 0.981 65 D HN 0.237 nan 8.370 nan 0.000 0.464 66 I N 0.670 120.909 120.570 -0.552 0.000 2.286 66 I HA -0.206 3.962 4.170 -0.003 0.000 0.248 66 I C 2.407 178.036 176.117 -0.814 0.000 1.115 66 I CA 0.585 61.505 61.300 -0.633 0.000 1.392 66 I CB -0.223 37.481 38.000 -0.493 0.000 1.065 66 I HN -0.126 nan 8.210 nan 0.000 0.418 67 V N 1.073 120.558 119.914 -0.715 0.000 2.453 67 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 67 V C 2.768 178.583 176.094 -0.464 0.000 1.048 67 V CA 1.818 63.637 62.300 -0.802 0.000 1.049 67 V CB -0.856 30.688 31.823 -0.467 0.000 0.672 67 V HN 0.481 nan 8.190 nan 0.000 0.457 68 A N 0.708 123.352 122.820 -0.294 0.000 1.933 68 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 68 A C 2.377 179.915 177.584 -0.077 0.000 1.175 68 A CA 1.837 53.784 52.037 -0.150 0.000 0.628 68 A CB -1.168 17.753 19.000 -0.132 0.000 0.814 68 A HN 0.544 nan 8.150 nan 0.000 0.444 69 G N -1.654 107.076 108.800 -0.117 0.000 2.498 69 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.219 69 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.219 69 G C 1.102 176.311 174.900 0.515 0.000 1.119 69 G CA 0.817 45.979 45.100 0.104 0.000 0.766 69 G HN 0.408 nan 8.290 nan 0.000 0.552 70 F N 1.164 121.170 119.950 0.094 0.000 2.558 70 F HA 0.118 4.643 4.527 -0.003 0.000 0.298 70 F C 1.873 177.671 175.800 -0.004 0.000 1.119 70 F CA -0.273 57.709 58.000 -0.030 0.000 1.451 70 F CB -0.153 38.658 39.000 -0.315 0.000 1.091 70 F HN 0.126 nan 8.300 nan 0.000 0.563 71 D N 0.393 120.908 120.400 0.193 0.000 2.312 71 D HA -0.025 4.614 4.640 -0.003 0.000 0.211 71 D C 1.208 177.587 176.300 0.131 0.000 0.964 71 D CA 0.443 54.513 54.000 0.117 0.000 0.877 71 D CB 0.170 41.009 40.800 0.064 0.000 0.924 71 D HN 0.155 nan 8.370 nan 0.000 0.515 72 L N 1.190 122.533 121.223 0.201 0.000 2.474 72 L HA 0.146 4.484 4.340 -0.003 0.000 0.259 72 L C -1.845 175.157 176.870 0.219 0.000 1.232 72 L CA -1.587 53.369 54.840 0.193 0.000 0.821 72 L CB -0.397 41.785 42.059 0.204 0.000 1.108 72 L HN -0.225 nan 8.230 nan 0.000 0.495 73 P HA -0.008 nan 4.420 nan 0.000 0.266 73 P C -0.510 176.945 177.300 0.258 0.000 1.195 73 P CA 0.202 63.399 63.100 0.162 0.000 0.768 73 P CB 0.280 32.047 31.700 0.111 0.000 0.838 74 D N -0.336 120.190 120.400 0.211 0.000 2.981 74 D HA -0.121 4.517 4.640 -0.003 0.000 0.223 74 D C 0.784 177.281 176.300 0.329 0.000 1.151 74 D CA 1.415 55.570 54.000 0.258 0.000 0.827 74 D CB -1.333 39.625 40.800 0.264 0.000 1.101 74 D HN 0.598 nan 8.370 nan 0.000 0.426 75 G N 0.623 109.527 108.800 0.174 0.000 2.651 75 G HA2 0.418 4.377 3.960 -0.003 0.000 0.260 75 G HA3 0.418 4.377 3.960 -0.003 0.000 0.260 75 G C -2.206 172.396 174.900 -0.497 0.000 1.216 75 G CA -0.671 44.338 45.100 -0.151 0.000 0.913 75 G HN -0.005 nan 8.290 nan 0.000 0.535 76 P HA 0.210 nan 4.420 nan 0.000 0.275 76 P C 0.483 177.273 177.300 -0.851 0.000 1.228 76 P CA 0.113 62.088 63.100 -1.875 0.000 0.786 76 P CB 1.469 31.655 31.700 -2.522 0.000 0.927 77 A N 2.043 124.512 122.820 -0.585 0.000 2.067 77 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 77 A C 0.840 178.336 177.584 -0.147 0.000 1.158 77 A CA 1.516 53.397 52.037 -0.260 0.000 0.661 77 A CB -0.983 17.924 19.000 -0.156 0.000 0.801 77 A HN 0.788 nan 8.150 nan 0.000 0.452 78 H N -1.281 117.600 119.070 -0.316 0.000 3.046 78 H HA 0.567 5.121 4.556 -0.003 0.000 0.361 78 H C -0.892 174.342 175.328 -0.157 0.000 1.235 78 H CA -0.528 55.397 56.048 -0.206 0.000 1.146 78 H CB 1.087 30.748 29.762 -0.168 0.000 1.859 78 H HN 0.383 nan 8.280 nan 0.000 0.548 79 H N 1.381 119.980 119.070 -0.785 0.000 3.017 79 H HA 0.530 5.084 4.556 -0.003 0.000 0.346 79 H C -1.829 173.253 175.328 -0.409 0.000 1.286 79 H CA -0.792 54.985 56.048 -0.451 0.000 1.120 79 H CB 2.343 32.006 29.762 -0.165 0.000 1.860 79 H HN 0.756 nan 8.280 nan 0.000 0.542 80 D N 1.077 121.481 120.400 0.008 0.000 2.654 80 D HA 0.450 5.088 4.640 -0.003 0.000 0.231 80 D C -1.175 175.274 176.300 0.249 0.000 1.239 80 D CA -0.846 53.207 54.000 0.089 0.000 0.790 80 D CB 1.790 42.655 40.800 0.107 0.000 1.480 80 D HN 0.595 nan 8.370 nan 0.000 0.442 81 L N 0.058 121.421 121.223 0.234 0.000 2.334 81 L HA 0.880 5.219 4.340 -0.003 0.000 0.276 81 L C -0.111 176.909 176.870 0.249 0.000 1.014 81 L CA -0.842 54.136 54.840 0.230 0.000 0.815 81 L CB 1.798 43.961 42.059 0.173 0.000 1.268 81 L HN 0.737 nan 8.230 nan 0.000 0.428 82 T N -2.808 111.906 114.554 0.268 0.000 2.883 82 T HA 0.479 4.828 4.350 -0.003 0.000 0.296 82 T C -1.089 173.818 174.700 0.345 0.000 1.117 82 T CA -0.715 61.546 62.100 0.268 0.000 1.006 82 T CB 2.230 71.193 68.868 0.158 0.000 1.191 82 T HN 0.757 nan 8.240 nan 0.000 0.508 83 H N 1.331 120.566 119.070 0.275 0.000 2.637 83 H HA 0.537 5.091 4.556 -0.003 0.000 0.363 83 H C -1.338 174.186 175.328 0.327 0.000 1.131 83 H CA -0.469 55.765 56.048 0.311 0.000 1.183 83 H CB 1.944 31.919 29.762 0.355 0.000 1.637 83 H HN 1.066 nan 8.280 nan 0.000 0.531 84 H N 4.085 122.871 119.070 -0.475 0.000 3.079 84 H HA 0.288 4.842 4.556 -0.003 0.000 0.356 84 H C -1.507 173.605 175.328 -0.360 0.000 1.221 84 H CA -0.829 55.025 56.048 -0.323 0.000 1.185 84 H CB 0.973 30.685 29.762 -0.083 0.000 1.882 84 H HN 0.489 nan 8.280 nan 0.000 0.543 85 I N 3.149 123.588 120.570 -0.218 0.000 2.315 85 I HA 0.117 4.285 4.170 -0.003 0.000 0.291 85 I C 0.012 176.133 176.117 0.006 0.000 1.006 85 I CA -0.634 60.568 61.300 -0.164 0.000 1.265 85 I CB 1.147 39.126 38.000 -0.035 0.000 1.387 85 I HN 0.572 nan 8.210 nan 0.000 0.475 86 D N 4.418 124.814 120.400 -0.007 0.000 2.433 86 D HA 0.001 4.639 4.640 -0.003 0.000 0.255 86 D C 0.869 177.216 176.300 0.079 0.000 1.226 86 D CA -0.594 53.477 54.000 0.118 0.000 1.015 86 D CB 0.337 41.229 40.800 0.154 0.000 1.091 86 D HN 0.561 nan 8.370 nan 0.000 0.527 87 N N -0.591 118.150 118.700 0.068 0.000 2.609 87 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 87 N C 0.579 176.091 175.510 0.004 0.000 1.157 87 N CA 0.715 53.783 53.050 0.030 0.000 0.918 87 N CB -0.240 38.254 38.487 0.011 0.000 0.978 87 N HN 0.360 nan 8.380 nan 0.000 0.448 88 Q N -0.759 119.040 119.800 -0.001 0.000 2.282 88 Q HA 0.234 4.572 4.340 -0.003 0.000 0.206 88 Q C 0.854 176.877 176.000 0.040 0.000 0.878 88 Q CA 0.474 56.260 55.803 -0.029 0.000 0.944 88 Q CB 0.282 28.857 28.738 -0.271 0.000 1.100 88 Q HN 0.584 nan 8.270 nan 0.000 0.509 89 G N 0.557 109.367 108.800 0.017 0.000 2.179 89 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.260 89 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.260 89 G C -0.212 174.616 174.900 -0.120 0.000 0.977 89 G CA -0.005 45.061 45.100 -0.057 0.000 0.641 89 G HN 0.306 nan 8.290 nan 0.000 0.533 90 Y N 1.769 121.976 120.300 -0.155 0.000 2.359 90 Y HA 0.458 5.006 4.550 -0.003 0.000 0.330 90 Y C 1.131 176.856 175.900 -0.291 0.000 1.143 90 Y CA -0.261 57.734 58.100 -0.174 0.000 1.318 90 Y CB 0.617 39.060 38.460 -0.028 0.000 1.234 90 Y HN 0.218 nan 8.280 nan 0.000 0.522 91 E N 3.247 123.208 120.200 -0.399 0.000 2.283 91 E HA 0.211 4.559 4.350 -0.003 0.000 0.278 91 E C -0.799 175.522 176.600 -0.466 0.000 1.027 91 E CA -0.530 55.491 56.400 -0.632 0.000 0.843 91 E CB 0.715 29.737 29.700 -1.131 0.000 1.062 91 E HN 0.604 nan 8.360 nan 0.000 0.401 92 N N 3.231 121.674 118.700 -0.428 0.000 2.399 92 N HA 0.291 5.029 4.740 -0.003 0.000 0.284 92 N C -1.045 174.499 175.510 0.057 0.000 1.025 92 N CA -0.438 52.542 53.050 -0.115 0.000 0.885 92 N CB 1.691 40.090 38.487 -0.147 0.000 1.339 92 N HN 0.208 nan 8.380 nan 0.000 0.487 93 L N 3.725 125.090 121.223 0.237 0.000 2.265 93 L HA 0.577 4.915 4.340 -0.003 0.000 0.289 93 L C -0.230 176.773 176.870 0.221 0.000 1.033 93 L CA -0.489 54.514 54.840 0.271 0.000 0.814 93 L CB 0.915 43.144 42.059 0.283 0.000 1.203 93 L HN 0.353 nan 8.230 nan 0.000 0.423 94 I N 3.916 124.653 120.570 0.278 0.000 2.406 94 I HA 0.386 4.554 4.170 -0.003 0.000 0.290 94 I C -0.426 175.846 176.117 0.257 0.000 0.999 94 I CA -0.830 60.639 61.300 0.281 0.000 1.124 94 I CB 2.147 40.418 38.000 0.452 0.000 1.289 94 I HN 0.200 nan 8.210 nan 0.000 0.441 95 V N 6.811 126.836 119.914 0.186 0.000 2.427 95 V HA 0.389 4.507 4.120 -0.003 0.000 0.286 95 V C -0.149 176.042 176.094 0.162 0.000 1.034 95 V CA -0.762 61.638 62.300 0.167 0.000 0.893 95 V CB 2.035 33.886 31.823 0.047 0.000 0.982 95 V HN 0.499 nan 8.190 nan 0.000 0.452 96 V N 4.565 124.536 119.914 0.095 0.000 2.448 96 V HA 0.911 5.029 4.120 -0.003 0.000 0.295 96 V C 0.364 176.287 176.094 -0.286 0.000 1.025 96 V CA 0.125 62.284 62.300 -0.235 0.000 0.859 96 V CB 1.456 32.964 31.823 -0.526 0.000 0.988 96 V HN 0.991 nan 8.190 nan 0.000 0.431 97 G N 5.278 113.788 108.800 -0.483 0.000 2.416 97 G HA2 0.624 4.582 3.960 -0.003 0.000 0.329 97 G HA3 0.624 4.582 3.960 -0.003 0.000 0.329 97 G C -1.766 172.580 174.900 -0.924 0.000 1.173 97 G CA -0.459 44.119 45.100 -0.870 0.000 0.929 97 G HN 0.671 nan 8.290 nan 0.000 0.475 98 Y N 0.553 120.448 120.300 -0.675 0.000 2.352 98 Y HA 0.481 5.029 4.550 -0.002 0.000 0.339 98 Y C -0.052 175.542 175.900 -0.510 0.000 0.992 98 Y CA -0.810 57.067 58.100 -0.372 0.000 1.100 98 Y CB 1.741 40.080 38.460 -0.202 0.000 1.192 98 Y HN 0.413 nan 8.280 nan 0.000 0.458 99 W N 2.996 124.257 121.300 -0.066 0.000 2.627 99 W HA 0.337 4.995 4.660 -0.003 0.000 0.339 99 W C 0.533 177.036 176.519 -0.027 0.000 1.058 99 W CA -0.921 56.369 57.345 -0.091 0.000 1.223 99 W CB 2.079 31.458 29.460 -0.136 0.000 1.389 99 W HN 0.599 nan 8.180 nan 0.000 0.541 100 K N 0.332 120.839 120.400 0.179 0.000 2.365 100 K HA -0.061 4.257 4.320 -0.003 0.000 0.197 100 K C 0.344 177.023 176.600 0.132 0.000 1.042 100 K CA 0.918 57.277 56.287 0.119 0.000 0.987 100 K CB 0.316 32.858 32.500 0.070 0.000 0.779 100 K HN 0.416 nan 8.250 nan 0.000 0.484 101 D N -1.877 118.615 120.400 0.153 0.000 2.583 101 D HA 0.023 4.661 4.640 -0.003 0.000 0.248 101 D C 0.751 177.093 176.300 0.069 0.000 1.209 101 D CA -0.543 53.521 54.000 0.106 0.000 0.848 101 D CB 1.548 42.396 40.800 0.080 0.000 1.431 101 D HN -0.309 nan 8.370 nan 0.000 0.436 102 V N 1.366 121.300 119.914 0.032 0.000 2.307 102 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 102 V C 2.681 178.747 176.094 -0.047 0.000 1.045 102 V CA 2.790 65.076 62.300 -0.024 0.000 1.024 102 V CB -0.824 30.987 31.823 -0.020 0.000 0.651 102 V HN 0.793 nan 8.190 nan 0.000 0.449 103 S N 0.883 116.578 115.700 -0.009 0.000 2.402 103 S HA -0.184 4.284 4.470 -0.003 0.000 0.229 103 S C 2.110 176.733 174.600 0.037 0.000 1.021 103 S CA 1.581 59.792 58.200 0.018 0.000 0.974 103 S CB -0.645 62.568 63.200 0.022 0.000 0.800 103 S HN 0.725 nan 8.310 nan 0.000 0.484 104 S N 1.173 116.887 115.700 0.023 0.000 2.402 104 S HA -0.110 4.358 4.470 -0.003 0.000 0.229 104 S C 2.055 176.614 174.600 -0.068 0.000 1.021 104 S CA 0.876 59.105 58.200 0.050 0.000 0.974 104 S CB -0.677 62.603 63.200 0.134 0.000 0.800 104 S HN 0.529 nan 8.310 nan 0.000 0.484 105 Q N 0.909 120.475 119.800 -0.390 0.000 2.119 105 Q HA -0.197 4.141 4.340 -0.003 0.000 0.201 105 Q C 1.984 177.797 176.000 -0.312 0.000 0.972 105 Q CA 1.835 57.099 55.803 -0.897 0.000 0.847 105 Q CB -0.488 27.402 28.738 -1.413 0.000 0.903 105 Q HN 0.817 nan 8.270 nan 0.000 0.433 106 H N 0.535 119.465 119.070 -0.233 0.000 2.326 106 H HA 0.045 4.599 4.556 -0.003 0.000 0.301 106 H C 1.997 177.294 175.328 -0.051 0.000 1.081 106 H CA 1.908 57.882 56.048 -0.124 0.000 1.334 106 H CB 0.203 29.908 29.762 -0.096 0.000 1.385 106 H HN 0.142 nan 8.280 nan 0.000 0.504 107 R N -1.232 119.281 120.500 0.021 0.000 2.152 107 R HA -0.183 4.155 4.340 -0.003 0.000 0.232 107 R C 1.886 178.200 176.300 0.024 0.000 1.117 107 R CA 1.418 57.524 56.100 0.009 0.000 0.981 107 R CB -0.374 29.966 30.300 0.067 0.000 0.870 107 R HN 0.477 nan 8.270 nan 0.000 0.451 108 W N 0.522 121.743 121.300 -0.132 0.000 2.480 108 W HA -0.002 4.657 4.660 -0.002 0.000 0.299 108 W C 2.225 178.667 176.519 -0.130 0.000 1.187 108 W CA 0.916 58.211 57.345 -0.083 0.000 1.347 108 W CB -0.208 29.242 29.460 -0.016 0.000 1.121 108 W HN -0.163 nan 8.180 nan 0.000 0.533 109 S N -0.392 115.306 115.700 -0.004 0.000 2.400 109 S HA -0.211 4.257 4.470 -0.003 0.000 0.232 109 S C 1.735 176.149 174.600 -0.309 0.000 1.025 109 S CA 2.111 60.191 58.200 -0.201 0.000 0.993 109 S CB -0.607 62.497 63.200 -0.160 0.000 0.808 109 S HN 0.526 nan 8.310 nan 0.000 0.478 110 T N -0.540 113.828 114.554 -0.309 0.000 3.037 110 T HA 0.141 4.489 4.350 -0.003 0.000 0.252 110 T C 0.971 175.552 174.700 -0.199 0.000 1.073 110 T CA 0.389 62.332 62.100 -0.262 0.000 1.091 110 T CB -0.323 68.355 68.868 -0.316 0.000 0.935 110 T HN 0.343 nan 8.240 nan 0.000 0.488 111 S N 1.811 117.382 115.700 -0.215 0.000 2.558 111 S HA 0.048 4.517 4.470 -0.003 0.000 0.291 111 S C 1.299 175.796 174.600 -0.173 0.000 1.306 111 S CA 0.092 58.190 58.200 -0.171 0.000 1.056 111 S CB 0.465 63.565 63.200 -0.167 0.000 0.836 111 S HN 0.343 nan 8.310 nan 0.000 0.504 112 T N 4.681 119.171 114.554 -0.108 0.000 2.597 112 T HA -0.091 4.257 4.350 -0.003 0.000 0.267 112 T C -0.693 173.958 174.700 -0.082 0.000 1.053 112 T CA 1.956 64.009 62.100 -0.078 0.000 1.165 112 T CB -1.692 67.147 68.868 -0.048 0.000 0.863 112 T HN 0.731 nan 8.240 nan 0.000 0.427 113 P HA -0.030 nan 4.420 nan 0.000 0.218 113 P C 1.422 178.658 177.300 -0.107 0.000 1.148 113 P CA 0.998 64.050 63.100 -0.080 0.000 0.822 113 P CB -0.194 31.453 31.700 -0.088 0.000 0.784 114 I N 0.148 120.567 120.570 -0.252 0.000 2.235 114 I HA -0.064 4.104 4.170 -0.003 0.000 0.241 114 I C 2.556 178.603 176.117 -0.116 0.000 1.085 114 I CA 1.151 62.238 61.300 -0.354 0.000 1.378 114 I CB -2.000 35.437 38.000 -0.938 0.000 1.076 114 I HN -0.092 nan 8.210 nan 0.000 0.415 115 A N 1.088 123.829 122.820 -0.132 0.000 1.933 115 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 115 A C 2.501 180.126 177.584 0.069 0.000 1.175 115 A CA 2.249 54.276 52.037 -0.015 0.000 0.628 115 A CB -0.796 18.164 19.000 -0.067 0.000 0.814 115 A HN 0.557 nan 8.150 nan 0.000 0.444 116 S N -2.359 113.364 115.700 0.038 0.000 2.428 116 S HA -0.183 4.285 4.470 -0.003 0.000 0.230 116 S C 1.716 176.350 174.600 0.056 0.000 1.014 116 S CA 1.090 59.309 58.200 0.031 0.000 0.957 116 S CB -0.712 62.495 63.200 0.010 0.000 0.784 116 S HN 0.741 nan 8.310 nan 0.000 0.499 117 W N 1.470 122.730 121.300 -0.066 0.000 2.381 117 W HA 0.074 4.732 4.660 -0.003 0.000 0.301 117 W C 2.255 178.738 176.519 -0.060 0.000 1.205 117 W CA 1.087 58.386 57.345 -0.076 0.000 1.285 117 W CB -0.335 29.073 29.460 -0.087 0.000 1.133 117 W HN 0.403 nan 8.180 nan 0.000 0.521 118 W N 1.137 122.467 121.300 0.050 0.000 2.407 118 W HA -0.138 4.520 4.660 -0.003 0.000 0.305 118 W C 1.337 177.739 176.519 -0.195 0.000 1.196 118 W CA 1.872 59.169 57.345 -0.082 0.000 1.311 118 W CB -0.442 29.041 29.460 0.039 0.000 1.135 118 W HN -0.079 nan 8.180 nan 0.000 0.514 119 E N 0.599 120.742 120.200 -0.096 0.000 2.435 119 E HA -0.079 4.269 4.350 -0.003 0.000 0.195 119 E C 1.102 177.563 176.600 -0.232 0.000 1.029 119 E CA 0.052 56.339 56.400 -0.188 0.000 0.865 119 E CB 0.073 29.755 29.700 -0.030 0.000 0.833 119 E HN -0.101 nan 8.360 nan 0.000 0.510 120 S N 0.733 116.278 115.700 -0.258 0.000 2.558 120 S HA -0.098 4.370 4.470 -0.003 0.000 0.291 120 S C 0.815 175.247 174.600 -0.280 0.000 1.306 120 S CA -0.079 57.969 58.200 -0.254 0.000 1.056 120 S CB 0.695 63.714 63.200 -0.301 0.000 0.836 120 S HN 0.118 nan 8.310 nan 0.000 0.504 121 E N 2.311 122.394 120.200 -0.196 0.000 2.418 121 E HA -0.041 4.308 4.350 -0.003 0.000 0.197 121 E C 0.994 177.494 176.600 -0.167 0.000 1.026 121 E CA 0.610 56.910 56.400 -0.168 0.000 0.862 121 E CB 0.056 29.689 29.700 -0.113 0.000 0.799 121 E HN 0.623 nan 8.360 nan 0.000 0.518 122 D N 0.299 120.581 120.400 -0.196 0.000 2.178 122 D HA -0.115 4.523 4.640 -0.003 0.000 0.201 122 D C 1.664 177.855 176.300 -0.181 0.000 0.980 122 D CA 0.622 54.518 54.000 -0.174 0.000 0.842 122 D CB 0.087 40.775 40.800 -0.187 0.000 0.948 122 D HN 0.048 nan 8.370 nan 0.000 0.472 123 R N 0.112 120.429 120.500 -0.305 0.000 2.127 123 R HA -0.058 4.280 4.340 -0.003 0.000 0.238 123 R C 2.258 178.535 176.300 -0.037 0.000 1.134 123 R CA 0.413 56.361 56.100 -0.254 0.000 0.975 123 R CB -0.737 29.212 30.300 -0.585 0.000 0.865 123 R HN 0.323 nan 8.270 nan 0.000 0.447 124 L N 0.863 122.027 121.223 -0.098 0.000 2.395 124 L HA -0.040 4.299 4.340 -0.003 0.000 0.218 124 L C 1.826 178.683 176.870 -0.021 0.000 1.130 124 L CA 1.110 55.920 54.840 -0.051 0.000 0.826 124 L CB -0.048 41.966 42.059 -0.076 0.000 0.941 124 L HN 0.191 nan 8.230 nan 0.000 0.451 125 S N -3.900 111.784 115.700 -0.025 0.000 2.603 125 S HA 0.070 4.538 4.470 -0.003 0.000 0.232 125 S C 1.110 175.712 174.600 0.004 0.000 1.016 125 S CA -0.419 57.772 58.200 -0.014 0.000 0.976 125 S CB 0.079 63.262 63.200 -0.028 0.000 0.921 125 S HN 0.159 nan 8.310 nan 0.000 0.516 126 D N 2.172 122.588 120.400 0.027 0.000 2.264 126 D HA 0.148 4.787 4.640 -0.003 0.000 0.208 126 D C 1.809 178.130 176.300 0.036 0.000 0.966 126 D CA 1.591 55.622 54.000 0.053 0.000 0.864 126 D CB -0.339 40.545 40.800 0.139 0.000 0.933 126 D HN 0.654 nan 8.370 nan 0.000 0.499 127 G N -0.031 108.786 108.800 0.027 0.000 2.299 127 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.237 127 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.237 127 G C 0.351 175.252 174.900 0.001 0.000 1.027 127 G CA 0.248 45.360 45.100 0.020 0.000 0.619 127 G HN 0.338 nan 8.290 nan 0.000 0.513 128 L N 1.597 122.776 121.223 -0.073 0.000 2.417 128 L HA 0.596 4.934 4.340 -0.003 0.000 0.268 128 L C 1.435 178.070 176.870 -0.392 0.000 1.158 128 L CA -0.135 54.562 54.840 -0.239 0.000 0.819 128 L CB 0.859 42.648 42.059 -0.450 0.000 1.112 128 L HN 0.259 nan 8.230 nan 0.000 0.458 129 G N 1.091 109.727 108.800 -0.274 0.000 2.444 129 G HA2 0.540 4.498 3.960 -0.003 0.000 0.268 129 G HA3 0.540 4.498 3.960 -0.003 0.000 0.268 129 G C -1.128 173.516 174.900 -0.428 0.000 1.203 129 G CA -0.185 44.813 45.100 -0.170 0.000 0.835 129 G HN 0.280 nan 8.290 nan 0.000 0.543 130 F N 0.130 120.213 119.950 0.221 0.000 2.578 130 F HA 0.665 5.190 4.527 -0.003 0.000 0.311 130 F C -0.285 175.752 175.800 0.395 0.000 1.094 130 F CA -0.880 57.261 58.000 0.235 0.000 0.923 130 F CB 2.377 41.486 39.000 0.183 0.000 1.230 130 F HN 0.601 nan 8.300 nan 0.000 0.450 131 F N -0.448 119.802 119.950 0.499 0.000 2.631 131 F HA 0.836 5.361 4.527 -0.003 0.000 0.308 131 F C -1.432 174.483 175.800 0.191 0.000 1.097 131 F CA -1.380 56.770 58.000 0.250 0.000 0.952 131 F CB 1.903 40.846 39.000 -0.094 0.000 1.307 131 F HN 0.332 nan 8.300 nan 0.000 0.450 132 R N 1.586 122.211 120.500 0.208 0.000 2.451 132 R HA 0.373 4.711 4.340 -0.003 0.000 0.307 132 R C -1.502 174.842 176.300 0.073 0.000 0.965 132 R CA -0.720 55.395 56.100 0.024 0.000 0.865 132 R CB 2.109 32.207 30.300 -0.336 0.000 1.174 132 R HN 0.793 nan 8.270 nan 0.000 0.455 133 E N 3.962 124.297 120.200 0.225 0.000 2.256 133 E HA 0.273 4.621 4.350 -0.003 0.000 0.243 133 E C -0.733 175.983 176.600 0.193 0.000 0.925 133 E CA -0.221 56.339 56.400 0.267 0.000 0.748 133 E CB 1.266 31.217 29.700 0.420 0.000 1.206 133 E HN 0.370 nan 8.360 nan 0.000 0.428 134 I N 3.544 124.082 120.570 -0.054 0.000 2.355 134 I HA 0.256 4.424 4.170 -0.003 0.000 0.288 134 I C -0.348 175.625 176.117 -0.239 0.000 0.999 134 I CA -1.024 60.220 61.300 -0.093 0.000 1.163 134 I CB 1.243 39.157 38.000 -0.143 0.000 1.316 134 I HN 0.168 nan 8.210 nan 0.000 0.454 135 V N 2.950 122.740 119.914 -0.206 0.000 2.823 135 V HA 0.957 5.075 4.120 -0.003 0.000 0.312 135 V C -0.249 175.717 176.094 -0.214 0.000 1.072 135 V CA -0.697 61.328 62.300 -0.459 0.000 0.937 135 V CB 1.802 33.010 31.823 -1.025 0.000 1.013 135 V HN 0.739 nan 8.190 nan 0.000 0.430 136 A N 4.909 127.651 122.820 -0.131 0.000 2.763 136 A HA 0.830 5.148 4.320 -0.003 0.000 0.325 136 A C -2.736 175.013 177.584 0.276 0.000 1.209 136 A CA -1.493 50.593 52.037 0.082 0.000 0.764 136 A CB 0.749 19.764 19.000 0.025 0.000 1.120 136 A HN 0.741 nan 8.150 nan 0.000 0.463 137 P HA 0.322 nan 4.420 nan 0.000 0.284 137 P C -0.297 177.228 177.300 0.374 0.000 1.253 137 P CA -0.284 63.098 63.100 0.469 0.000 0.800 137 P CB 1.046 33.073 31.700 0.546 0.000 0.961 138 R N 1.433 122.121 120.500 0.312 0.000 2.707 138 R HA 0.292 4.631 4.340 -0.003 0.000 0.270 138 R C 1.791 178.281 176.300 0.317 0.000 1.083 138 R CA -0.148 56.110 56.100 0.262 0.000 1.182 138 R CB 0.035 30.441 30.300 0.176 0.000 1.084 138 R HN 0.488 nan 8.270 nan 0.000 0.528 139 A N 1.801 124.768 122.820 0.245 0.000 1.958 139 A HA -0.259 4.059 4.320 -0.003 0.000 0.221 139 A C 1.801 179.319 177.584 -0.110 0.000 1.178 139 A CA 2.154 54.259 52.037 0.114 0.000 0.642 139 A CB -0.685 18.384 19.000 0.115 0.000 0.816 139 A HN 0.909 nan 8.150 nan 0.000 0.453 140 E N -0.647 119.550 120.200 -0.005 0.000 2.418 140 E HA -0.149 4.199 4.350 -0.003 0.000 0.197 140 E C 1.221 177.866 176.600 0.076 0.000 1.026 140 E CA 1.015 57.404 56.400 -0.019 0.000 0.862 140 E CB -0.206 29.501 29.700 0.011 0.000 0.799 140 E HN 0.778 nan 8.360 nan 0.000 0.518 141 Q N 0.194 120.090 119.800 0.159 0.000 2.179 141 Q HA 0.219 4.557 4.340 -0.003 0.000 0.213 141 Q C -0.873 175.410 176.000 0.471 0.000 0.833 141 Q CA -0.315 55.681 55.803 0.323 0.000 0.990 141 Q CB 0.396 29.285 28.738 0.252 0.000 1.132 141 Q HN 0.341 nan 8.270 nan 0.000 0.493 142 F N -0.778 119.239 119.950 0.112 0.000 2.613 142 F HA 0.684 5.209 4.527 -0.003 0.000 0.310 142 F C -1.128 174.423 175.800 -0.414 0.000 1.085 142 F CA -1.456 56.476 58.000 -0.113 0.000 0.945 142 F CB 1.288 40.310 39.000 0.037 0.000 1.298 142 F HN -0.178 nan 8.300 nan 0.000 0.455 143 E N 0.121 120.001 120.200 -0.532 0.000 2.312 143 E HA 0.717 5.065 4.350 -0.003 0.000 0.267 143 E C -1.334 175.212 176.600 -0.090 0.000 0.894 143 E CA -0.752 55.366 56.400 -0.470 0.000 0.773 143 E CB 1.965 31.224 29.700 -0.735 0.000 1.241 143 E HN 0.825 nan 8.360 nan 0.000 0.432 144 T N 0.184 114.698 114.554 -0.068 0.000 2.907 144 T HA 0.719 5.067 4.350 -0.003 0.000 0.292 144 T C -1.018 173.493 174.700 -0.314 0.000 1.043 144 T CA -0.952 61.075 62.100 -0.122 0.000 1.003 144 T CB 1.156 70.016 68.868 -0.015 0.000 1.084 144 T HN 0.472 nan 8.240 nan 0.000 0.483 145 L N 2.073 122.925 121.223 -0.620 0.000 2.470 145 L HA 0.664 5.002 4.340 -0.003 0.000 0.268 145 L C -2.101 174.277 176.870 -0.819 0.000 0.964 145 L CA -0.668 53.807 54.840 -0.608 0.000 0.839 145 L CB 1.649 43.353 42.059 -0.592 0.000 1.276 145 L HN 0.832 nan 8.230 nan 0.000 0.403 146 Y N 2.981 123.154 120.300 -0.212 0.000 2.425 146 Y HA 0.645 5.193 4.550 -0.003 0.000 0.344 146 Y C 0.521 176.315 175.900 -0.176 0.000 0.969 146 Y CA -0.728 57.137 58.100 -0.391 0.000 1.052 146 Y CB 2.261 40.299 38.460 -0.704 0.000 1.215 146 Y HN 0.620 nan 8.280 nan 0.000 0.451 147 A N 3.885 126.736 122.820 0.052 0.000 2.640 147 A HA 0.522 4.841 4.320 -0.003 0.000 0.282 147 A C -0.723 177.214 177.584 0.588 0.000 1.357 147 A CA -0.029 52.227 52.037 0.366 0.000 0.946 147 A CB -1.124 18.137 19.000 0.435 0.000 1.065 147 A HN 0.601 nan 8.150 nan 0.000 0.541 148 F N -5.121 115.098 119.950 0.447 0.000 2.713 148 F HA 0.517 5.041 4.527 -0.004 0.000 0.311 148 F C 0.196 175.900 175.800 -0.161 0.000 1.141 148 F CA -1.004 57.056 58.000 0.100 0.000 0.939 148 F CB 0.874 39.912 39.000 0.062 0.000 1.325 148 F HN -0.101 nan 8.300 nan 0.000 0.453 149 Q N -0.218 119.424 119.800 -0.262 0.000 2.317 149 Q HA 0.142 4.480 4.340 -0.003 0.000 0.220 149 Q C -0.332 175.522 176.000 -0.243 0.000 0.873 149 Q CA 0.080 55.590 55.803 -0.489 0.000 0.936 149 Q CB 0.723 28.982 28.738 -0.798 0.000 1.105 149 Q HN 0.678 nan 8.270 nan 0.000 0.520 150 E N 0.681 120.847 120.200 -0.058 0.000 2.244 150 E HA 0.147 4.495 4.350 -0.003 0.000 0.266 150 E C -0.755 175.815 176.600 -0.051 0.000 0.914 150 E CA -0.568 55.781 56.400 -0.085 0.000 0.794 150 E CB 0.967 30.608 29.700 -0.100 0.000 1.210 150 E HN -0.062 nan 8.360 nan 0.000 0.414 151 D N 1.262 121.588 120.400 -0.123 0.000 2.735 151 D HA -0.167 4.471 4.640 -0.003 0.000 0.235 151 D C -0.218 175.982 176.300 -0.166 0.000 1.175 151 D CA 0.599 54.510 54.000 -0.148 0.000 0.683 151 D CB -1.284 39.431 40.800 -0.141 0.000 1.008 151 D HN 0.424 nan 8.370 nan 0.000 0.416 152 L N 0.457 121.527 121.223 -0.255 0.000 2.499 152 L HA 0.194 4.532 4.340 -0.003 0.000 0.273 152 L C -1.194 175.437 176.870 -0.400 0.000 1.195 152 L CA -0.953 53.654 54.840 -0.388 0.000 0.882 152 L CB -0.151 41.488 42.059 -0.701 0.000 1.133 152 L HN -0.002 nan 8.230 nan 0.000 0.483 153 P HA 0.395 nan 4.420 nan 0.000 0.284 153 P C 0.329 177.372 177.300 -0.428 0.000 1.292 153 P CA 0.138 63.002 63.100 -0.393 0.000 0.800 153 P CB 1.220 32.706 31.700 -0.357 0.000 1.188 154 G N -0.635 107.968 108.800 -0.329 0.000 2.564 154 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.273 154 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.273 154 G C 0.916 175.127 174.900 -1.149 0.000 1.242 154 G CA 0.153 44.966 45.100 -0.478 0.000 0.951 154 G HN 0.502 nan 8.290 nan 0.000 0.564 155 V N 1.967 121.186 119.914 -1.159 0.000 2.720 155 V HA 0.102 4.221 4.120 -0.003 0.000 0.256 155 V C 2.851 178.680 176.094 -0.441 0.000 1.082 155 V CA 3.113 64.862 62.300 -0.917 0.000 1.101 155 V CB -0.954 30.555 31.823 -0.524 0.000 0.693 155 V HN 1.709 nan 8.190 nan 0.000 0.479 156 G N -0.481 108.153 108.800 -0.277 0.000 2.450 156 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.220 156 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.220 156 G C 1.706 176.407 174.900 -0.333 0.000 1.130 156 G CA 0.866 45.851 45.100 -0.192 0.000 0.760 156 G HN 0.729 nan 8.290 nan 0.000 0.557 157 A N 0.347 122.866 122.820 -0.502 0.000 2.070 157 A HA 0.117 4.435 4.320 -0.003 0.000 0.220 157 A C 2.404 179.781 177.584 -0.344 0.000 1.159 157 A CA 1.990 53.703 52.037 -0.540 0.000 0.656 157 A CB -0.372 17.985 19.000 -1.072 0.000 0.800 157 A HN 0.992 nan 8.150 nan 0.000 0.453 158 V N -3.789 115.952 119.914 -0.289 0.000 3.621 158 V HA 0.356 4.474 4.120 -0.003 0.000 0.285 158 V C 0.680 176.723 176.094 -0.084 0.000 1.346 158 V CA -0.118 62.088 62.300 -0.157 0.000 1.104 158 V CB -0.852 30.904 31.823 -0.113 0.000 0.913 158 V HN 0.396 nan 8.190 nan 0.000 0.432 159 M N 0.607 120.156 119.600 -0.085 0.000 2.369 159 M HA 0.405 4.883 4.480 -0.003 0.000 0.291 159 M C 0.836 177.111 176.300 -0.042 0.000 1.178 159 M CA -0.429 54.862 55.300 -0.014 0.000 0.996 159 M CB 0.655 33.278 32.600 0.037 0.000 1.472 159 M HN 0.020 nan 8.290 nan 0.000 0.496 160 D N 0.215 120.606 120.400 -0.015 0.000 2.183 160 D HA 0.137 4.775 4.640 -0.003 0.000 0.203 160 D C 0.814 177.084 176.300 -0.050 0.000 0.969 160 D CA 0.979 54.962 54.000 -0.029 0.000 0.842 160 D CB 0.236 41.029 40.800 -0.011 0.000 0.957 160 D HN 0.785 nan 8.370 nan 0.000 0.484 161 G N -0.551 108.217 108.800 -0.054 0.000 2.325 161 G HA2 0.321 4.279 3.960 -0.003 0.000 0.295 161 G HA3 0.321 4.279 3.960 -0.003 0.000 0.295 161 G C -1.857 172.999 174.900 -0.074 0.000 1.274 161 G CA -0.783 44.271 45.100 -0.078 0.000 0.857 161 G HN 0.050 nan 8.290 nan 0.000 0.499 162 I N 1.339 121.857 120.570 -0.087 0.000 2.437 162 I HA 0.626 4.794 4.170 -0.003 0.000 0.298 162 I C 1.083 177.205 176.117 0.008 0.000 0.984 162 I CA -0.302 60.955 61.300 -0.072 0.000 1.214 162 I CB 1.745 39.643 38.000 -0.170 0.000 1.365 162 I HN 0.877 nan 8.210 nan 0.000 0.469 163 S N 4.920 120.678 115.700 0.097 0.000 2.617 163 S HA 0.642 5.111 4.470 -0.003 0.000 0.259 163 S C 0.500 175.253 174.600 0.254 0.000 1.301 163 S CA -0.238 58.052 58.200 0.150 0.000 0.984 163 S CB 0.558 63.855 63.200 0.161 0.000 0.954 163 S HN 0.896 nan 8.310 nan 0.000 0.572 164 G N -0.603 108.342 108.800 0.241 0.000 2.563 164 G HA2 0.309 4.267 3.960 -0.003 0.000 0.283 164 G HA3 0.309 4.267 3.960 -0.003 0.000 0.283 164 G C -0.514 174.599 174.900 0.354 0.000 1.309 164 G CA -0.854 44.450 45.100 0.340 0.000 1.022 164 G HN 0.826 nan 8.290 nan 0.000 0.501 165 E N -0.377 119.947 120.200 0.207 0.000 2.694 165 E HA -0.022 4.327 4.350 -0.003 0.000 0.250 165 E C 0.082 176.643 176.600 -0.064 0.000 0.963 165 E CA 0.379 56.696 56.400 -0.138 0.000 0.949 165 E CB 0.244 29.896 29.700 -0.080 0.000 0.911 165 E HN 0.351 nan 8.360 nan 0.000 0.500 166 I N 0.428 120.935 120.570 -0.105 0.000 2.566 166 I HA 0.171 4.340 4.170 -0.003 0.000 0.303 166 I C 1.032 177.186 176.117 0.062 0.000 0.983 166 I CA -0.372 60.928 61.300 0.000 0.000 1.235 166 I CB 1.055 39.058 38.000 0.005 0.000 1.386 166 I HN 0.316 nan 8.210 nan 0.000 0.494 167 N N 1.858 120.597 118.700 0.064 0.000 2.368 167 N HA -0.038 4.700 4.740 -0.003 0.000 0.176 167 N C 0.048 175.648 175.510 0.151 0.000 1.021 167 N CA 0.539 53.648 53.050 0.099 0.000 0.888 167 N CB 0.330 38.874 38.487 0.095 0.000 0.995 167 N HN 0.750 nan 8.380 nan 0.000 0.437 168 E N 0.636 120.889 120.200 0.088 0.000 2.122 168 E HA 0.110 4.458 4.350 -0.003 0.000 0.288 168 E C -0.842 175.699 176.600 -0.098 0.000 1.260 168 E CA -0.124 56.292 56.400 0.026 0.000 1.344 168 E CB -0.030 29.675 29.700 0.008 0.000 1.337 168 E HN 0.516 nan 8.360 nan 0.000 0.484 169 H N -2.660 116.286 119.070 -0.208 0.000 2.948 169 H HA 0.665 5.219 4.556 -0.004 0.000 0.315 169 H C 0.594 175.761 175.328 -0.268 0.000 1.360 169 H CA -0.755 55.077 56.048 -0.361 0.000 1.125 169 H CB 0.901 30.522 29.762 -0.234 0.000 1.844 169 H HN 0.144 nan 8.280 nan 0.000 0.529 170 G N -0.586 108.107 108.800 -0.177 0.000 2.157 170 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.239 170 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.239 170 G C -0.615 174.395 174.900 0.184 0.000 0.982 170 G CA 0.396 45.489 45.100 -0.012 0.000 0.650 170 G HN 1.147 nan 8.290 nan 0.000 0.527 171 Y N -3.623 116.616 120.300 -0.102 0.000 2.609 171 Y HA 0.656 5.204 4.550 -0.004 0.000 0.336 171 Y C -0.225 175.511 175.900 -0.273 0.000 1.129 171 Y CA -3.424 54.544 58.100 -0.221 0.000 1.040 171 Y CB 0.378 38.729 38.460 -0.182 0.000 1.310 171 Y HN 0.093 nan 8.280 nan 0.000 0.460 172 W N 2.099 123.494 121.300 0.158 0.000 2.308 172 W HA 0.440 5.099 4.660 -0.002 0.000 0.324 172 W C 1.044 177.619 176.519 0.094 0.000 1.387 172 W CA 1.227 58.598 57.345 0.043 0.000 1.250 172 W CB 0.675 30.121 29.460 -0.023 0.000 1.257 172 W HN 1.157 nan 8.180 nan 0.000 0.554 173 G N 0.514 109.456 108.800 0.236 0.000 2.179 173 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.220 173 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.220 173 G C 1.153 176.085 174.900 0.052 0.000 0.990 173 G CA 0.254 45.457 45.100 0.172 0.000 0.646 173 G HN 0.664 nan 8.290 nan 0.000 0.517 174 S N -0.230 115.333 115.700 -0.228 0.000 2.436 174 S HA 0.158 4.626 4.470 -0.003 0.000 0.228 174 S C 2.270 176.787 174.600 -0.139 0.000 1.014 174 S CA 1.392 59.327 58.200 -0.442 0.000 0.950 174 S CB -0.211 62.291 63.200 -1.163 0.000 0.784 174 S HN 0.714 nan 8.310 nan 0.000 0.504 175 M N 1.909 121.496 119.600 -0.021 0.000 2.067 175 M HA -0.113 4.366 4.480 -0.003 0.000 0.260 175 M C 2.544 178.981 176.300 0.228 0.000 1.069 175 M CA 1.805 57.163 55.300 0.096 0.000 1.117 175 M CB -0.287 32.401 32.600 0.147 0.000 1.334 175 M HN 0.390 nan 8.290 nan 0.000 0.407 176 R N 0.365 120.995 120.500 0.216 0.000 2.096 176 R HA -0.215 4.123 4.340 -0.003 0.000 0.240 176 R C 1.710 178.145 176.300 0.225 0.000 1.139 176 R CA 2.489 58.729 56.100 0.233 0.000 0.952 176 R CB -0.461 29.892 30.300 0.087 0.000 0.854 176 R HN 0.567 nan 8.270 nan 0.000 0.436 177 E N -0.385 119.877 120.200 0.102 0.000 2.333 177 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 177 E C 1.993 178.610 176.600 0.028 0.000 1.007 177 E CA 0.763 57.192 56.400 0.048 0.000 0.845 177 E CB 0.062 29.785 29.700 0.039 0.000 0.766 177 E HN 0.377 nan 8.360 nan 0.000 0.507 178 R N -0.103 120.408 120.500 0.017 0.000 2.240 178 R HA 0.041 4.379 4.340 -0.003 0.000 0.203 178 R C 0.018 176.228 176.300 -0.151 0.000 1.011 178 R CA 0.059 56.107 56.100 -0.087 0.000 1.007 178 R CB 0.078 30.292 30.300 -0.143 0.000 0.911 178 R HN 0.044 nan 8.270 nan 0.000 0.468 179 F N 1.840 121.735 119.950 -0.090 0.000 2.502 179 F HA 0.118 4.644 4.527 -0.002 0.000 0.371 179 F C -1.303 174.424 175.800 -0.121 0.000 1.083 179 F CA -2.206 55.729 58.000 -0.108 0.000 1.174 179 F CB 0.904 39.855 39.000 -0.081 0.000 1.096 179 F HN -0.175 nan 8.300 nan 0.000 0.545 180 P HA -0.237 nan 4.420 nan 0.000 0.216 180 P C 2.007 179.295 177.300 -0.019 0.000 1.150 180 P CA 1.361 64.429 63.100 -0.054 0.000 0.843 180 P CB 0.183 31.812 31.700 -0.118 0.000 0.787 181 I N -0.378 120.208 120.570 0.027 0.000 2.756 181 I HA -0.190 3.978 4.170 -0.003 0.000 0.262 181 I C 1.744 177.832 176.117 -0.047 0.000 1.225 181 I CA 1.205 62.504 61.300 -0.002 0.000 1.472 181 I CB -0.181 37.831 38.000 0.019 0.000 1.094 181 I HN 0.022 nan 8.210 nan 0.000 0.454 182 S N -0.386 115.294 115.700 -0.032 0.000 2.507 182 S HA -0.202 4.267 4.470 -0.003 0.000 0.235 182 S C 1.684 176.182 174.600 -0.170 0.000 0.988 182 S CA 0.715 58.848 58.200 -0.112 0.000 0.944 182 S CB -0.302 62.871 63.200 -0.044 0.000 0.762 182 S HN 0.586 nan 8.310 nan 0.000 0.526 183 Q N 0.809 120.538 119.800 -0.120 0.000 2.224 183 Q HA -0.046 4.292 4.340 -0.003 0.000 0.203 183 Q C 2.044 177.952 176.000 -0.154 0.000 0.970 183 Q CA 1.754 57.482 55.803 -0.126 0.000 0.865 183 Q CB -0.090 28.596 28.738 -0.087 0.000 0.922 183 Q HN 0.964 nan 8.270 nan 0.000 0.445 184 T N -4.741 109.721 114.554 -0.153 0.000 3.010 184 T HA 0.122 4.471 4.350 -0.003 0.000 0.253 184 T C -0.094 174.504 174.700 -0.169 0.000 0.939 184 T CA -0.230 61.786 62.100 -0.141 0.000 0.910 184 T CB 0.376 69.199 68.868 -0.075 0.000 1.226 184 T HN -0.070 nan 8.240 nan 0.000 0.508 185 D N -0.814 119.483 120.400 -0.171 0.000 2.252 185 D HA 0.492 5.130 4.640 -0.003 0.000 0.245 185 D C -0.577 175.622 176.300 -0.168 0.000 1.009 185 D CA -0.786 53.144 54.000 -0.116 0.000 0.870 185 D CB 1.469 42.246 40.800 -0.039 0.000 1.251 185 D HN 0.206 nan 8.370 nan 0.000 0.460 186 W N 2.769 124.044 121.300 -0.041 0.000 3.047 186 W HA 0.158 4.816 4.660 -0.003 0.000 0.250 186 W C 0.878 177.344 176.519 -0.087 0.000 1.314 186 W CA -0.193 57.120 57.345 -0.054 0.000 1.540 186 W CB 0.001 29.439 29.460 -0.036 0.000 1.127 186 W HN 0.407 nan 8.180 nan 0.000 0.679 187 M N 0.920 120.575 119.600 0.092 0.000 2.503 187 M HA -0.288 4.190 4.480 -0.003 0.000 0.199 187 M C -0.146 176.171 176.300 0.028 0.000 0.466 187 M CA 0.520 55.813 55.300 -0.012 0.000 0.510 187 M CB -1.221 31.270 32.600 -0.183 0.000 1.858 187 M HN -0.105 nan 8.290 nan 0.000 0.799 188 Q N 0.375 120.228 119.800 0.088 0.000 2.364 188 Q HA 0.561 4.899 4.340 -0.003 0.000 0.267 188 Q C 0.321 176.364 176.000 0.071 0.000 0.999 188 Q CA 0.569 56.410 55.803 0.064 0.000 0.886 188 Q CB 0.876 29.645 28.738 0.052 0.000 1.243 188 Q HN 0.493 nan 8.270 nan 0.000 0.415 189 A N 1.958 124.824 122.820 0.077 0.000 2.316 189 A HA 0.650 4.968 4.320 -0.003 0.000 0.284 189 A C -0.293 177.334 177.584 0.073 0.000 1.115 189 A CA -0.135 51.985 52.037 0.139 0.000 0.812 189 A CB 0.538 19.657 19.000 0.198 0.000 1.064 189 A HN 0.787 nan 8.150 nan 0.000 0.489 190 S N 0.201 115.954 115.700 0.088 0.000 2.550 190 S HA 0.843 5.312 4.470 -0.003 0.000 0.270 190 S C -0.118 174.464 174.600 -0.031 0.000 1.145 190 S CA 0.012 58.215 58.200 0.004 0.000 0.852 190 S CB 0.939 64.164 63.200 0.041 0.000 1.119 190 S HN 2.776 nan 8.310 nan 0.000 0.465 191 G N 1.247 109.997 108.800 -0.084 0.000 2.756 191 G HA2 0.171 4.130 3.960 -0.003 0.000 0.678 191 G HA3 0.171 4.130 3.960 -0.003 0.000 0.678 191 G C -1.235 173.532 174.900 -0.222 0.000 1.349 191 G CA -0.364 44.701 45.100 -0.058 0.000 0.847 191 G HN 0.992 nan 8.290 nan 0.000 0.548 192 E N -1.309 118.863 120.200 -0.046 0.000 2.281 192 E HA 0.663 5.011 4.350 -0.003 0.000 0.262 192 E C -0.200 176.494 176.600 0.156 0.000 0.933 192 E CA -1.006 55.388 56.400 -0.009 0.000 0.809 192 E CB 1.980 31.676 29.700 -0.006 0.000 1.242 192 E HN 0.665 nan 8.360 nan 0.000 0.418 193 L N 1.978 123.282 121.223 0.134 0.000 2.315 193 L HA 0.317 4.655 4.340 -0.003 0.000 0.283 193 L C -0.867 175.981 176.870 -0.038 0.000 1.089 193 L CA 0.527 55.369 54.840 0.003 0.000 0.833 193 L CB -0.091 41.756 42.059 -0.353 0.000 1.170 193 L HN 0.408 nan 8.230 nan 0.000 0.442 194 R N 3.329 123.833 120.500 0.007 0.000 2.561 194 R HA 0.554 4.892 4.340 -0.003 0.000 0.297 194 R C -1.169 175.138 176.300 0.013 0.000 0.969 194 R CA -0.970 55.133 56.100 0.005 0.000 0.879 194 R CB 1.987 32.305 30.300 0.030 0.000 1.178 194 R HN 0.346 nan 8.270 nan 0.000 0.445 195 V N 5.064 124.974 119.914 -0.006 0.000 2.479 195 V HA 0.034 4.153 4.120 -0.003 0.000 0.281 195 V C 1.285 177.395 176.094 0.026 0.000 1.031 195 V CA 0.424 62.730 62.300 0.010 0.000 1.038 195 V CB 0.436 32.251 31.823 -0.013 0.000 0.981 195 V HN 0.782 nan 8.190 nan 0.000 0.478 196 I N 2.166 122.764 120.570 0.046 0.000 4.139 196 I HA 0.738 4.906 4.170 -0.003 0.000 0.335 196 I C 0.640 176.783 176.117 0.043 0.000 1.327 196 I CA 0.121 61.448 61.300 0.044 0.000 1.112 196 I CB 0.492 38.524 38.000 0.053 0.000 1.058 196 I HN 0.505 nan 8.210 nan 0.000 0.396 197 A N 0.851 123.701 122.820 0.049 0.000 2.517 197 A HA 0.750 5.068 4.320 -0.003 0.000 0.297 197 A C 0.128 177.738 177.584 0.043 0.000 1.050 197 A CA -0.101 51.963 52.037 0.045 0.000 0.694 197 A CB 0.556 19.590 19.000 0.057 0.000 1.277 197 A HN 0.960 nan 8.150 nan 0.000 0.400 198 G N 0.660 109.476 108.800 0.028 0.000 2.693 198 G HA2 0.293 4.251 3.960 -0.003 0.000 0.226 198 G HA3 0.293 4.251 3.960 -0.003 0.000 0.226 198 G C -0.673 174.232 174.900 0.008 0.000 1.354 198 G CA 0.485 45.597 45.100 0.020 0.000 0.873 198 G HN 1.875 nan 8.290 nan 0.000 0.562 199 D N -0.675 119.726 120.400 0.000 0.000 2.763 199 D HA 0.600 5.238 4.640 -0.003 0.000 0.235 199 D C -1.300 174.985 176.300 -0.026 0.000 1.334 199 D CA -1.337 52.654 54.000 -0.015 0.000 0.950 199 D CB 1.786 42.578 40.800 -0.014 0.000 1.433 199 D HN 0.075 nan 8.370 nan 0.000 0.580 200 P HA -0.098 nan 4.420 nan 0.000 0.216 200 P C 1.085 178.350 177.300 -0.060 0.000 1.150 200 P CA 1.516 64.569 63.100 -0.079 0.000 0.843 200 P CB 0.243 31.867 31.700 -0.125 0.000 0.787 201 A N -0.749 122.043 122.820 -0.047 0.000 1.933 201 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 201 A C 2.293 179.866 177.584 -0.019 0.000 1.175 201 A CA 1.812 53.830 52.037 -0.033 0.000 0.628 201 A CB -1.596 17.387 19.000 -0.029 0.000 0.814 201 A HN 0.063 nan 8.150 nan 0.000 0.444 202 V N -1.334 118.570 119.914 -0.016 0.000 2.407 202 V HA 0.302 4.420 4.120 -0.003 0.000 0.245 202 V C 1.718 177.810 176.094 -0.003 0.000 1.041 202 V CA 1.317 63.613 62.300 -0.008 0.000 1.040 202 V CB -1.422 30.397 31.823 -0.007 0.000 0.671 202 V HN 1.194 nan 8.190 nan 0.000 0.455 203 G N -1.438 107.359 108.800 -0.006 0.000 2.418 203 G HA2 0.366 4.325 3.960 -0.003 0.000 0.206 203 G HA3 0.366 4.325 3.960 -0.003 0.000 0.206 203 G C 0.496 175.402 174.900 0.010 0.000 1.202 203 G CA -0.371 44.731 45.100 0.003 0.000 1.061 203 G HN 1.591 nan 8.290 nan 0.000 0.563 204 G N -0.134 108.674 108.800 0.014 0.000 2.574 204 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.286 204 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.286 204 G C 0.266 175.176 174.900 0.018 0.000 1.212 204 G CA 1.080 46.182 45.100 0.005 0.000 0.979 204 G HN 1.389 nan 8.290 nan 0.000 0.557 205 R N -0.313 120.190 120.500 0.005 0.000 2.221 205 R HA 0.534 4.872 4.340 -0.003 0.000 0.327 205 R C -0.517 175.823 176.300 0.068 0.000 1.033 205 R CA -0.392 55.724 56.100 0.027 0.000 0.887 205 R CB 1.497 31.788 30.300 -0.016 0.000 1.057 205 R HN 0.436 nan 8.270 nan 0.000 0.455 206 V N 3.688 123.682 119.914 0.133 0.000 2.588 206 V HA 0.373 4.491 4.120 -0.003 0.000 0.304 206 V C -0.394 175.837 176.094 0.228 0.000 1.042 206 V CA -0.926 61.458 62.300 0.139 0.000 0.877 206 V CB 2.127 34.004 31.823 0.090 0.000 0.996 206 V HN 0.410 nan 8.190 nan 0.000 0.425 207 V N 5.107 125.126 119.914 0.174 0.000 2.378 207 V HA 0.487 4.605 4.120 -0.003 0.000 0.288 207 V C -0.226 175.971 176.094 0.173 0.000 1.016 207 V CA -0.540 61.879 62.300 0.199 0.000 0.840 207 V CB 1.900 33.813 31.823 0.150 0.000 0.994 207 V HN 0.644 nan 8.190 nan 0.000 0.431 208 V N 5.496 125.554 119.914 0.239 0.000 2.435 208 V HA 0.509 4.628 4.120 -0.003 0.000 0.290 208 V C 0.205 176.439 176.094 0.233 0.000 1.030 208 V CA -0.761 61.656 62.300 0.196 0.000 0.881 208 V CB 1.800 33.724 31.823 0.168 0.000 0.983 208 V HN 0.859 nan 8.190 nan 0.000 0.445 209 R N 2.679 123.276 120.500 0.161 0.000 2.265 209 R HA 0.598 4.936 4.340 -0.003 0.000 0.319 209 R C 0.373 176.793 176.300 0.200 0.000 1.006 209 R CA -0.158 56.036 56.100 0.156 0.000 0.880 209 R CB 1.179 31.543 30.300 0.105 0.000 1.077 209 R HN 0.925 nan 8.270 nan 0.000 0.454 210 G N 1.900 110.854 108.800 0.257 0.000 2.562 210 G HA2 0.245 4.204 3.960 -0.003 0.000 0.275 210 G HA3 0.245 4.204 3.960 -0.003 0.000 0.275 210 G C -0.807 174.222 174.900 0.215 0.000 1.196 210 G CA -0.523 44.744 45.100 0.279 0.000 0.908 210 G HN 0.839 nan 8.290 nan 0.000 0.524 211 H N -1.700 117.512 119.070 0.236 0.000 2.630 211 H HA 0.572 5.127 4.556 -0.003 0.000 0.343 211 H C -0.677 174.780 175.328 0.214 0.000 1.232 211 H CA -1.120 55.043 56.048 0.190 0.000 1.294 211 H CB 0.672 30.532 29.762 0.164 0.000 1.746 211 H HN 0.226 nan 8.280 nan 0.000 0.593 212 D N 0.807 121.424 120.400 0.361 0.000 2.472 212 D HA -0.014 4.625 4.640 -0.003 0.000 0.237 212 D C 0.126 176.595 176.300 0.282 0.000 1.141 212 D CA 0.549 54.709 54.000 0.267 0.000 0.875 212 D CB -0.006 40.916 40.800 0.204 0.000 1.192 212 D HN 0.597 nan 8.370 nan 0.000 0.450 213 N N 0.940 119.741 118.700 0.168 0.000 2.727 213 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 213 N C -0.286 175.271 175.510 0.078 0.000 1.048 213 N CA 0.448 53.546 53.050 0.081 0.000 0.714 213 N CB -1.236 37.287 38.487 0.061 0.000 0.959 213 N HN 0.511 nan 8.380 nan 0.000 0.544 214 I N 0.374 120.990 120.570 0.076 0.000 2.634 214 I HA 0.173 4.341 4.170 -0.003 0.000 0.284 214 I C 1.086 177.220 176.117 0.028 0.000 1.124 214 I CA -0.020 61.346 61.300 0.109 0.000 1.417 214 I CB 0.731 38.869 38.000 0.230 0.000 1.396 214 I HN 0.254 nan 8.210 nan 0.000 0.571 215 A N 7.044 129.908 122.820 0.073 0.000 2.330 215 A HA 0.721 5.039 4.320 -0.003 0.000 0.327 215 A C -1.084 176.580 177.584 0.134 0.000 1.155 215 A CA -0.469 51.553 52.037 -0.024 0.000 0.803 215 A CB 1.323 20.299 19.000 -0.041 0.000 1.208 215 A HN 0.552 nan 8.150 nan 0.000 0.477 216 L N 3.227 124.500 121.223 0.084 0.000 2.349 216 L HA 0.739 5.077 4.340 -0.003 0.000 0.278 216 L C -0.981 175.954 176.870 0.108 0.000 0.996 216 L CA -0.420 54.489 54.840 0.114 0.000 0.825 216 L CB 1.249 43.464 42.059 0.260 0.000 1.243 216 L HN 0.677 nan 8.230 nan 0.000 0.412 217 I N 4.893 125.518 120.570 0.091 0.000 2.404 217 I HA 0.543 4.711 4.170 -0.003 0.000 0.293 217 I C -0.764 175.435 176.117 0.138 0.000 0.992 217 I CA -0.571 60.771 61.300 0.069 0.000 1.149 217 I CB 0.821 38.819 38.000 -0.004 0.000 1.315 217 I HN 0.818 nan 8.210 nan 0.000 0.446 218 R N 5.712 126.319 120.500 0.178 0.000 2.320 218 R HA 0.410 4.748 4.340 -0.003 0.000 0.319 218 R C -1.440 174.973 176.300 0.188 0.000 0.969 218 R CA -0.299 55.960 56.100 0.264 0.000 0.857 218 R CB 1.375 31.866 30.300 0.318 0.000 1.160 218 R HN 0.670 nan 8.270 nan 0.000 0.491 219 S N 2.763 118.578 115.700 0.192 0.000 2.530 219 S HA 0.625 5.094 4.470 -0.003 0.000 0.322 219 S C -0.458 174.162 174.600 0.032 0.000 1.085 219 S CA -0.473 57.776 58.200 0.082 0.000 1.096 219 S CB 1.317 64.629 63.200 0.186 0.000 0.988 219 S HN 0.781 nan 8.310 nan 0.000 0.466 220 G N 2.880 111.393 108.800 -0.479 0.000 2.489 220 G HA2 0.671 4.629 3.960 -0.003 0.000 0.327 220 G HA3 0.671 4.629 3.960 -0.003 0.000 0.327 220 G C -1.719 173.179 174.900 -0.003 0.000 1.189 220 G CA -0.706 44.224 45.100 -0.282 0.000 0.962 220 G HN 0.590 nan 8.290 nan 0.000 0.486 221 Q N 0.155 120.142 119.800 0.311 0.000 2.285 221 Q HA 0.468 4.807 4.340 -0.003 0.000 0.269 221 Q C -1.646 174.571 176.000 0.362 0.000 1.030 221 Q CA -0.725 55.231 55.803 0.255 0.000 0.788 221 Q CB 2.949 31.738 28.738 0.084 0.000 1.266 221 Q HN 0.519 nan 8.270 nan 0.000 0.438 222 D N 1.686 122.240 120.400 0.256 0.000 2.542 222 D HA 0.301 4.939 4.640 -0.003 0.000 0.252 222 D C -1.015 175.362 176.300 0.128 0.000 1.222 222 D CA -0.688 53.392 54.000 0.134 0.000 0.895 222 D CB 0.577 41.393 40.800 0.027 0.000 1.207 222 D HN 0.762 nan 8.370 nan 0.000 0.558 223 W N 3.730 124.971 121.300 -0.100 0.000 2.684 223 W HA 0.563 5.220 4.660 -0.004 0.000 0.381 223 W C 0.961 177.475 176.519 -0.008 0.000 0.975 223 W CA 0.047 57.354 57.345 -0.063 0.000 1.789 223 W CB -0.225 29.211 29.460 -0.040 0.000 1.161 223 W HN 0.327 nan 8.180 nan 0.000 0.564 224 A N 1.453 124.061 122.820 -0.353 0.000 1.892 224 A HA -0.238 4.081 4.320 -0.003 0.000 0.218 224 A C 1.606 179.118 177.584 -0.121 0.000 1.188 224 A CA 2.369 54.220 52.037 -0.309 0.000 0.631 224 A CB -0.678 18.156 19.000 -0.277 0.000 0.822 224 A HN 0.301 nan 8.150 nan 0.000 0.447 225 D N -0.635 119.717 120.400 -0.080 0.000 2.340 225 D HA 0.397 5.036 4.640 -0.003 0.000 0.217 225 D C 0.544 176.844 176.300 -0.001 0.000 1.081 225 D CA 0.627 54.602 54.000 -0.043 0.000 0.842 225 D CB 0.010 40.772 40.800 -0.064 0.000 0.934 225 D HN 0.448 nan 8.370 nan 0.000 0.511 226 A N 0.982 123.827 122.820 0.043 0.000 2.407 226 A HA 0.144 4.462 4.320 -0.003 0.000 0.248 226 A C 0.860 178.491 177.584 0.077 0.000 1.082 226 A CA -0.257 51.827 52.037 0.077 0.000 0.785 226 A CB 0.754 19.842 19.000 0.146 0.000 1.020 226 A HN -0.103 nan 8.150 nan 0.000 0.489 227 E N 0.641 120.877 120.200 0.061 0.000 2.392 227 E HA 0.247 4.596 4.350 -0.003 0.000 0.256 227 E C 1.602 178.247 176.600 0.075 0.000 1.145 227 E CA 0.520 56.954 56.400 0.056 0.000 0.929 227 E CB 0.457 30.179 29.700 0.038 0.000 0.998 227 E HN 0.697 nan 8.360 nan 0.000 0.442 228 A N 2.293 125.153 122.820 0.066 0.000 1.903 228 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 228 A C 1.606 179.232 177.584 0.069 0.000 1.191 228 A CA 2.565 54.645 52.037 0.071 0.000 0.638 228 A CB -0.719 18.313 19.000 0.054 0.000 0.823 228 A HN 0.727 nan 8.150 nan 0.000 0.451 229 D N -0.322 120.110 120.400 0.053 0.000 2.144 229 D HA -0.180 4.458 4.640 -0.003 0.000 0.199 229 D C 1.553 177.886 176.300 0.055 0.000 0.984 229 D CA 1.616 55.643 54.000 0.045 0.000 0.834 229 D CB -0.812 40.006 40.800 0.030 0.000 0.955 229 D HN 0.671 nan 8.370 nan 0.000 0.465 230 E N 0.045 120.287 120.200 0.069 0.000 2.216 230 E HA -0.002 4.346 4.350 -0.003 0.000 0.192 230 E C 2.326 179.008 176.600 0.136 0.000 0.988 230 E CA 0.121 56.574 56.400 0.088 0.000 0.834 230 E CB 0.055 29.804 29.700 0.081 0.000 0.772 230 E HN 0.316 nan 8.360 nan 0.000 0.479 231 R N 0.534 121.125 120.500 0.152 0.000 2.075 231 R HA -0.050 4.289 4.340 -0.003 0.000 0.232 231 R C 2.538 178.902 176.300 0.106 0.000 1.126 231 R CA 1.249 57.465 56.100 0.194 0.000 0.963 231 R CB -0.101 30.338 30.300 0.232 0.000 0.858 231 R HN -0.019 nan 8.270 nan 0.000 0.435 232 S N 1.223 116.968 115.700 0.075 0.000 2.356 232 S HA -0.127 4.341 4.470 -0.003 0.000 0.223 232 S C 1.799 176.408 174.600 0.015 0.000 1.032 232 S CA 0.977 59.196 58.200 0.032 0.000 1.005 232 S CB -0.293 62.925 63.200 0.030 0.000 0.867 232 S HN 0.169 nan 8.310 nan 0.000 0.449 233 L N 1.029 122.277 121.223 0.042 0.000 1.978 233 L HA -0.200 4.138 4.340 -0.003 0.000 0.218 233 L C 2.048 178.946 176.870 0.046 0.000 1.075 233 L CA 2.072 56.938 54.840 0.042 0.000 0.767 233 L CB -1.121 40.972 42.059 0.057 0.000 0.890 233 L HN 0.390 nan 8.230 nan 0.000 0.434 234 Y N -0.501 119.768 120.300 -0.051 0.000 2.114 234 Y HA -0.197 4.352 4.550 -0.003 0.000 0.284 234 Y C 2.241 178.038 175.900 -0.172 0.000 1.143 234 Y CA 2.170 60.207 58.100 -0.106 0.000 1.135 234 Y CB -0.383 37.982 38.460 -0.158 0.000 0.980 234 Y HN 0.235 nan 8.280 nan 0.000 0.499 235 L N -0.378 120.626 121.223 -0.365 0.000 2.179 235 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 235 L C 1.723 178.437 176.870 -0.261 0.000 1.096 235 L CA 1.161 55.742 54.840 -0.432 0.000 0.779 235 L CB -0.348 41.560 42.059 -0.252 0.000 0.922 235 L HN 0.174 nan 8.230 nan 0.000 0.443 236 D N -0.786 119.521 120.400 -0.154 0.000 2.259 236 D HA -0.070 4.568 4.640 -0.003 0.000 0.216 236 D C 2.075 178.321 176.300 -0.090 0.000 0.961 236 D CA 0.772 54.715 54.000 -0.095 0.000 0.878 236 D CB 0.181 40.953 40.800 -0.046 0.000 1.009 236 D HN 0.187 nan 8.370 nan 0.000 0.490 237 E N -0.024 120.125 120.200 -0.085 0.000 2.251 237 E HA 0.158 4.506 4.350 -0.003 0.000 0.194 237 E C 2.220 178.784 176.600 -0.060 0.000 0.964 237 E CA 0.122 56.491 56.400 -0.052 0.000 0.868 237 E CB 0.799 30.488 29.700 -0.018 0.000 0.828 237 E HN 0.307 nan 8.360 nan 0.000 0.481 238 I N 0.232 120.734 120.570 -0.113 0.000 2.681 238 I HA -0.104 4.064 4.170 -0.003 0.000 0.247 238 I C 2.239 178.243 176.117 -0.190 0.000 1.091 238 I CA 0.097 61.342 61.300 -0.091 0.000 1.442 238 I CB -0.046 37.977 38.000 0.038 0.000 1.219 238 I HN 0.012 nan 8.210 nan 0.000 0.451 239 L N 2.562 123.507 121.223 -0.463 0.000 2.013 239 L HA -0.125 4.213 4.340 -0.003 0.000 0.212 239 L C -0.654 176.126 176.870 -0.150 0.000 1.073 239 L CA 2.573 57.167 54.840 -0.409 0.000 0.753 239 L CB -1.714 39.952 42.059 -0.655 0.000 0.890 239 L HN 0.063 nan 8.230 nan 0.000 0.432 240 P HA -0.115 nan 4.420 nan 0.000 0.215 240 P C 1.587 178.880 177.300 -0.011 0.000 1.153 240 P CA 1.889 64.963 63.100 -0.045 0.000 0.853 240 P CB -0.146 31.529 31.700 -0.042 0.000 0.788 241 T N -0.491 114.055 114.554 -0.014 0.000 2.896 241 T HA -0.054 4.294 4.350 -0.003 0.000 0.263 241 T C 1.622 176.347 174.700 0.040 0.000 1.050 241 T CA 0.534 62.645 62.100 0.020 0.000 1.140 241 T CB -0.781 68.097 68.868 0.017 0.000 0.877 241 T HN -0.023 nan 8.240 nan 0.000 0.457 242 L N 1.683 122.911 121.223 0.009 0.000 2.012 242 L HA -0.090 4.249 4.340 -0.003 0.000 0.210 242 L C 2.496 179.291 176.870 -0.126 0.000 1.073 242 L CA 1.955 56.785 54.840 -0.016 0.000 0.748 242 L CB -0.974 41.075 42.059 -0.017 0.000 0.891 242 L HN 0.121 nan 8.230 nan 0.000 0.431 243 Q N -0.564 119.182 119.800 -0.090 0.000 2.045 243 Q HA -0.249 4.089 4.340 -0.003 0.000 0.206 243 Q C 2.518 178.535 176.000 0.028 0.000 0.991 243 Q CA 2.524 58.313 55.803 -0.024 0.000 0.851 243 Q CB -0.747 28.054 28.738 0.105 0.000 0.911 243 Q HN 0.643 nan 8.270 nan 0.000 0.418 244 S N -1.035 114.704 115.700 0.064 0.000 2.365 244 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 244 S C 1.938 176.647 174.600 0.182 0.000 1.039 244 S CA 1.714 59.983 58.200 0.116 0.000 1.033 244 S CB -1.038 62.224 63.200 0.104 0.000 0.887 244 S HN 0.658 nan 8.310 nan 0.000 0.447 245 G N 1.491 110.410 108.800 0.199 0.000 2.418 245 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 245 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 245 G C 1.521 176.556 174.900 0.225 0.000 1.158 245 G CA 1.133 46.439 45.100 0.344 0.000 0.771 245 G HN 0.466 nan 8.290 nan 0.000 0.545 246 M N 0.922 120.536 119.600 0.024 0.000 2.132 246 M HA -0.014 4.464 4.480 -0.003 0.000 0.263 246 M C 2.019 178.319 176.300 0.001 0.000 1.065 246 M CA 1.036 56.286 55.300 -0.083 0.000 1.122 246 M CB -1.022 31.407 32.600 -0.284 0.000 1.365 246 M HN 0.088 nan 8.290 nan 0.000 0.411 247 D N 0.197 120.638 120.400 0.068 0.000 2.123 247 D HA -0.170 4.468 4.640 -0.003 0.000 0.196 247 D C 1.774 178.121 176.300 0.079 0.000 0.992 247 D CA 1.074 55.125 54.000 0.084 0.000 0.833 247 D CB -0.484 40.383 40.800 0.113 0.000 0.954 247 D HN 0.330 nan 8.370 nan 0.000 0.455 248 F N 1.123 121.074 119.950 0.002 0.000 2.095 248 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 248 F C 2.064 177.793 175.800 -0.118 0.000 1.104 248 F CA 1.252 59.247 58.000 -0.009 0.000 1.232 248 F CB -0.211 38.823 39.000 0.058 0.000 0.987 248 F HN -0.094 nan 8.300 nan 0.000 0.475 249 L N -0.074 121.062 121.223 -0.145 0.000 2.093 249 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 249 L C 2.695 179.342 176.870 -0.372 0.000 1.085 249 L CA 1.285 55.880 54.840 -0.408 0.000 0.755 249 L CB -0.750 41.017 42.059 -0.485 0.000 0.904 249 L HN 0.114 nan 8.230 nan 0.000 0.435 250 R N 0.237 120.603 120.500 -0.223 0.000 2.096 250 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 250 R C 1.134 177.329 176.300 -0.175 0.000 1.127 250 R CA 1.726 57.730 56.100 -0.160 0.000 0.968 250 R CB 0.069 30.336 30.300 -0.055 0.000 0.861 250 R HN 0.345 nan 8.270 nan 0.000 0.440 251 D N -0.998 119.281 120.400 -0.201 0.000 2.389 251 D HA 0.056 4.694 4.640 -0.003 0.000 0.206 251 D C 0.142 176.280 176.300 -0.270 0.000 1.055 251 D CA 0.368 54.260 54.000 -0.181 0.000 0.856 251 D CB 0.373 41.109 40.800 -0.106 0.000 0.957 251 D HN 0.245 nan 8.370 nan 0.000 0.509 252 N N 0.279 118.705 118.700 -0.457 0.000 2.365 252 N HA 0.094 4.833 4.740 -0.003 0.000 0.257 252 N C 1.475 176.690 175.510 -0.491 0.000 1.287 252 N CA -0.053 52.677 53.050 -0.534 0.000 0.882 252 N CB 1.645 39.589 38.487 -0.904 0.000 1.250 252 N HN 0.003 nan 8.380 nan 0.000 0.507 253 G N 3.088 111.643 108.800 -0.408 0.000 2.631 253 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.219 253 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.219 253 G C -0.783 173.947 174.900 -0.284 0.000 1.214 253 G CA 1.136 46.002 45.100 -0.389 0.000 0.785 253 G HN 0.265 nan 8.290 nan 0.000 0.596 254 P HA -0.026 nan 4.420 nan 0.000 0.216 254 P C 2.064 179.315 177.300 -0.082 0.000 1.150 254 P CA 1.903 64.942 63.100 -0.102 0.000 0.837 254 P CB -0.207 31.449 31.700 -0.073 0.000 0.786 255 A N -0.661 122.099 122.820 -0.100 0.000 2.070 255 A HA -0.095 4.223 4.320 -0.003 0.000 0.220 255 A C 1.917 179.513 177.584 0.020 0.000 1.159 255 A CA 2.073 54.088 52.037 -0.037 0.000 0.656 255 A CB -1.215 17.762 19.000 -0.039 0.000 0.800 255 A HN 0.253 nan 8.150 nan 0.000 0.453 256 V N -5.982 113.924 119.914 -0.014 0.000 3.502 256 V HA 0.595 4.713 4.120 -0.003 0.000 0.288 256 V C 1.137 177.293 176.094 0.104 0.000 1.461 256 V CA 0.618 62.985 62.300 0.112 0.000 1.029 256 V CB -0.443 31.529 31.823 0.247 0.000 0.843 256 V HN 1.459 nan 8.190 nan 0.000 0.438 257 G N 0.140 108.892 108.800 -0.081 0.000 2.141 257 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.195 257 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.195 257 G C 0.027 174.674 174.900 -0.422 0.000 1.012 257 G CA 0.013 45.035 45.100 -0.129 0.000 0.696 257 G HN 1.108 nan 8.290 nan 0.000 0.508 258 C N 1.509 120.351 119.300 -0.762 0.000 2.203 258 C HA 0.684 5.142 4.460 -0.003 0.000 0.325 258 C C 1.887 176.521 174.990 -0.593 0.000 1.156 258 C CA -0.952 57.332 59.018 -1.223 0.000 1.597 258 C CB -1.275 25.361 27.740 -1.841 0.000 2.148 258 C HN 0.363 nan 8.230 nan 0.000 0.472 259 Y N 3.112 123.179 120.300 -0.389 0.000 2.165 259 Y HA 0.030 4.579 4.550 -0.003 0.000 0.286 259 Y C 1.879 177.604 175.900 -0.292 0.000 1.155 259 Y CA 1.730 59.671 58.100 -0.265 0.000 1.164 259 Y CB -0.312 38.035 38.460 -0.187 0.000 0.978 259 Y HN 0.671 nan 8.280 nan 0.000 0.513 260 S N -0.659 114.963 115.700 -0.129 0.000 2.572 260 S HA 0.458 4.926 4.470 -0.003 0.000 0.274 260 S C -1.568 172.933 174.600 -0.164 0.000 1.150 260 S CA -0.831 57.282 58.200 -0.145 0.000 0.944 260 S CB 0.914 64.034 63.200 -0.132 0.000 1.071 260 S HN 0.277 nan 8.310 nan 0.000 0.479 261 N N 2.421 121.015 118.700 -0.177 0.000 2.399 261 N HA 0.549 5.287 4.740 -0.003 0.000 0.284 261 N C -1.332 174.131 175.510 -0.080 0.000 1.025 261 N CA -0.514 52.445 53.050 -0.152 0.000 0.885 261 N CB 1.110 39.450 38.487 -0.246 0.000 1.339 261 N HN 0.570 nan 8.380 nan 0.000 0.487 262 R N 2.251 122.718 120.500 -0.056 0.000 2.599 262 R HA 0.451 4.789 4.340 -0.003 0.000 0.295 262 R C -1.455 174.850 176.300 0.008 0.000 0.963 262 R CA -0.770 55.241 56.100 -0.148 0.000 0.883 262 R CB 1.646 31.747 30.300 -0.331 0.000 1.171 262 R HN 0.383 nan 8.270 nan 0.000 0.450 263 F N 4.457 124.304 119.950 -0.172 0.000 2.382 263 F HA 0.410 4.935 4.527 -0.003 0.000 0.361 263 F C -0.631 175.123 175.800 -0.076 0.000 1.109 263 F CA -1.228 56.736 58.000 -0.061 0.000 1.031 263 F CB 1.153 40.167 39.000 0.024 0.000 1.234 263 F HN 0.259 nan 8.300 nan 0.000 0.445 264 V N 3.841 123.586 119.914 -0.282 0.000 2.769 264 V HA 0.744 4.862 4.120 -0.003 0.000 0.312 264 V C -0.958 174.946 176.094 -0.317 0.000 1.061 264 V CA -1.028 61.102 62.300 -0.283 0.000 0.931 264 V CB 1.883 33.548 31.823 -0.263 0.000 1.010 264 V HN 0.776 nan 8.190 nan 0.000 0.433 265 R N 2.730 123.161 120.500 -0.115 0.000 2.514 265 R HA 0.508 4.846 4.340 -0.003 0.000 0.301 265 R C -0.212 176.174 176.300 0.144 0.000 0.962 265 R CA -0.249 55.836 56.100 -0.026 0.000 0.882 265 R CB 1.149 31.371 30.300 -0.129 0.000 1.143 265 R HN 0.952 nan 8.270 nan 0.000 0.452 266 N N 2.945 121.736 118.700 0.150 0.000 2.479 266 N HA 0.262 5.000 4.740 -0.003 0.000 0.257 266 N C -0.510 175.146 175.510 0.244 0.000 1.232 266 N CA 0.168 53.340 53.050 0.204 0.000 0.920 266 N CB 0.598 39.197 38.487 0.187 0.000 1.105 266 N HN 0.489 nan 8.380 nan 0.000 0.444 267 I N -2.467 118.231 120.570 0.213 0.000 2.934 267 I HA 0.563 4.731 4.170 -0.003 0.000 0.306 267 I C -0.728 175.444 176.117 0.092 0.000 1.110 267 I CA -1.308 60.085 61.300 0.155 0.000 1.019 267 I CB 2.029 40.105 38.000 0.127 0.000 1.227 267 I HN 0.386 nan 8.210 nan 0.000 0.434 268 D N 2.683 123.109 120.400 0.043 0.000 2.433 268 D HA 0.130 4.768 4.640 -0.003 0.000 0.255 268 D C 0.868 177.181 176.300 0.022 0.000 1.226 268 D CA -0.488 53.528 54.000 0.027 0.000 1.015 268 D CB 1.071 41.874 40.800 0.005 0.000 1.091 268 D HN 0.661 nan 8.370 nan 0.000 0.527 269 I N -0.243 120.338 120.570 0.018 0.000 2.399 269 I HA -0.231 3.937 4.170 -0.003 0.000 0.254 269 I C 0.979 177.089 176.117 -0.012 0.000 1.146 269 I CA 1.592 62.896 61.300 0.008 0.000 1.412 269 I CB -0.290 37.712 38.000 0.005 0.000 1.076 269 I HN 0.285 nan 8.210 nan 0.000 0.432 270 D N 0.356 120.743 120.400 -0.022 0.000 2.355 270 D HA 0.130 4.768 4.640 -0.003 0.000 0.218 270 D C 1.720 177.981 176.300 -0.064 0.000 1.004 270 D CA 1.054 55.030 54.000 -0.040 0.000 0.880 270 D CB 0.122 40.898 40.800 -0.040 0.000 0.911 270 D HN 0.490 nan 8.370 nan 0.000 0.528 271 G N 1.204 109.963 108.800 -0.068 0.000 2.131 271 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.223 271 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.223 271 G C 0.037 174.782 174.900 -0.259 0.000 0.990 271 G CA -0.486 44.537 45.100 -0.128 0.000 0.671 271 G HN 0.161 nan 8.290 nan 0.000 0.521 272 N N 0.323 118.916 118.700 -0.179 0.000 2.514 272 N HA 0.463 5.202 4.740 -0.003 0.000 0.277 272 N C 0.216 175.658 175.510 -0.113 0.000 1.126 272 N CA -0.115 52.817 53.050 -0.196 0.000 0.978 272 N CB 0.381 38.818 38.487 -0.083 0.000 1.106 272 N HN 0.024 nan 8.380 nan 0.000 0.461 273 F N 1.497 121.444 119.950 -0.005 0.000 2.572 273 F HA 0.148 4.673 4.527 -0.003 0.000 0.370 273 F C 1.019 176.811 175.800 -0.014 0.000 1.103 273 F CA -0.097 57.908 58.000 0.008 0.000 1.286 273 F CB 0.125 39.144 39.000 0.033 0.000 1.105 273 F HN 0.131 nan 8.300 nan 0.000 0.583 274 L N 2.569 123.904 121.223 0.187 0.000 2.332 274 L HA 0.388 4.727 4.340 -0.003 0.000 0.269 274 L C 0.132 176.889 176.870 -0.188 0.000 1.016 274 L CA -0.944 53.893 54.840 -0.005 0.000 0.809 274 L CB 1.075 43.122 42.059 -0.020 0.000 1.280 274 L HN 0.335 nan 8.230 nan 0.000 0.447 275 D N 2.538 122.658 120.400 -0.467 0.000 3.085 275 D HA 0.400 5.038 4.640 -0.003 0.000 0.243 275 D C -0.873 174.491 176.300 -1.560 0.000 1.232 275 D CA 0.366 53.590 54.000 -1.293 0.000 0.913 275 D CB -0.117 39.892 40.800 -1.318 0.000 1.108 275 D HN 0.072 nan 8.370 nan 0.000 0.468 276 L N 0.153 120.919 121.223 -0.761 0.000 2.455 276 L HA 0.390 4.728 4.340 -0.003 0.000 0.264 276 L C -0.038 176.927 176.870 0.158 0.000 0.968 276 L CA -0.531 54.195 54.840 -0.189 0.000 0.827 276 L CB 2.233 44.294 42.059 0.004 0.000 1.317 276 L HN -0.071 nan 8.230 nan 0.000 0.407 277 S N 0.682 116.642 115.700 0.433 0.000 2.651 277 S HA 0.954 5.422 4.470 -0.003 0.000 0.279 277 S C -1.365 173.541 174.600 0.509 0.000 1.148 277 S CA -0.781 57.621 58.200 0.337 0.000 0.837 277 S CB 2.259 65.606 63.200 0.245 0.000 1.138 277 S HN 0.632 nan 8.310 nan 0.000 0.478 278 Y N -1.342 119.148 120.300 0.318 0.000 2.677 278 Y HA 0.566 5.115 4.550 -0.003 0.000 0.334 278 Y C -0.959 175.198 175.900 0.428 0.000 1.196 278 Y CA -1.156 57.163 58.100 0.365 0.000 1.059 278 Y CB 0.621 39.271 38.460 0.316 0.000 1.315 278 Y HN 0.850 nan 8.280 nan 0.000 0.455 279 N N 1.288 120.326 118.700 0.564 0.000 2.514 279 N HA 0.464 5.202 4.740 -0.003 0.000 0.277 279 N C -1.370 174.382 175.510 0.403 0.000 1.126 279 N CA -0.322 52.971 53.050 0.405 0.000 0.978 279 N CB 0.648 39.298 38.487 0.271 0.000 1.106 279 N HN 0.686 nan 8.380 nan 0.000 0.461 280 I N 2.098 122.820 120.570 0.253 0.000 2.411 280 I HA 0.329 4.497 4.170 -0.003 0.000 0.284 280 I C 0.265 176.427 176.117 0.075 0.000 1.012 280 I CA -0.657 60.748 61.300 0.175 0.000 1.119 280 I CB 1.847 39.916 38.000 0.115 0.000 1.261 280 I HN 0.489 nan 8.210 nan 0.000 0.448 281 G N 4.283 113.119 108.800 0.059 0.000 2.644 281 G HA2 0.534 4.492 3.960 -0.003 0.000 0.300 281 G HA3 0.534 4.492 3.960 -0.003 0.000 0.300 281 G C -1.205 173.723 174.900 0.048 0.000 1.395 281 G CA -0.439 44.697 45.100 0.059 0.000 0.964 281 G HN 0.529 nan 8.290 nan 0.000 0.511 282 H N 0.932 120.000 119.070 -0.005 0.000 2.527 282 H HA 0.508 5.062 4.556 -0.003 0.000 0.321 282 H C -0.886 174.381 175.328 -0.102 0.000 1.087 282 H CA 0.181 56.279 56.048 0.084 0.000 1.337 282 H CB 1.122 30.922 29.762 0.064 0.000 1.440 282 H HN 0.570 nan 8.280 nan 0.000 0.490 283 W N 0.648 121.939 121.300 -0.015 0.000 2.781 283 W HA 0.515 5.173 4.660 -0.003 0.000 0.345 283 W C 0.867 177.160 176.519 -0.378 0.000 1.085 283 W CA -0.784 56.427 57.345 -0.223 0.000 1.198 283 W CB 1.345 30.710 29.460 -0.158 0.000 1.423 283 W HN 0.715 nan 8.180 nan 0.000 0.532 284 A N 1.248 123.797 122.820 -0.451 0.000 2.015 284 A HA 0.113 4.431 4.320 -0.003 0.000 0.219 284 A C 0.619 178.253 177.584 0.084 0.000 1.163 284 A CA 1.764 53.563 52.037 -0.397 0.000 0.646 284 A CB -0.502 18.249 19.000 -0.415 0.000 0.806 284 A HN 0.587 nan 8.150 nan 0.000 0.448 285 S N -3.350 112.407 115.700 0.095 0.000 2.567 285 S HA 0.442 4.910 4.470 -0.003 0.000 0.270 285 S C 0.061 174.661 174.600 0.000 0.000 1.152 285 S CA -0.145 58.098 58.200 0.073 0.000 0.835 285 S CB 0.689 63.923 63.200 0.057 0.000 1.115 285 S HN 0.452 nan 8.310 nan 0.000 0.459 286 L N 1.480 122.661 121.223 -0.070 0.000 2.093 286 L HA 0.018 4.356 4.340 -0.003 0.000 0.208 286 L C 1.817 178.599 176.870 -0.147 0.000 1.085 286 L CA 2.361 57.108 54.840 -0.155 0.000 0.755 286 L CB -0.955 40.976 42.059 -0.213 0.000 0.904 286 L HN 0.856 nan 8.230 nan 0.000 0.435 287 D N -1.066 119.285 120.400 -0.081 0.000 2.144 287 D HA -0.262 4.377 4.640 -0.003 0.000 0.199 287 D C 2.019 178.273 176.300 -0.078 0.000 0.984 287 D CA 1.360 55.323 54.000 -0.061 0.000 0.834 287 D CB -0.449 40.331 40.800 -0.034 0.000 0.955 287 D HN 0.511 nan 8.370 nan 0.000 0.465 288 Q N -0.394 119.376 119.800 -0.050 0.000 2.119 288 Q HA -0.046 4.293 4.340 -0.003 0.000 0.201 288 Q C 2.216 178.076 176.000 -0.233 0.000 0.972 288 Q CA 0.411 56.225 55.803 0.019 0.000 0.847 288 Q CB -0.092 28.768 28.738 0.204 0.000 0.903 288 Q HN 0.188 nan 8.270 nan 0.000 0.433 289 L N 1.120 121.938 121.223 -0.674 0.000 2.017 289 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 289 L C 1.791 178.338 176.870 -0.539 0.000 1.073 289 L CA 1.848 55.909 54.840 -1.297 0.000 0.745 289 L CB -0.324 40.966 42.059 -1.282 0.000 0.894 289 L HN 0.134 nan 8.230 nan 0.000 0.432 290 E N -0.738 119.279 120.200 -0.306 0.000 2.070 290 E HA -0.242 4.106 4.350 -0.003 0.000 0.197 290 E C 2.220 178.725 176.600 -0.158 0.000 1.004 290 E CA 1.273 57.581 56.400 -0.153 0.000 0.805 290 E CB -0.104 29.550 29.700 -0.077 0.000 0.744 290 E HN 0.403 nan 8.360 nan 0.000 0.451 291 R N -0.047 120.380 120.500 -0.122 0.000 2.081 291 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 291 R C 1.965 178.218 176.300 -0.079 0.000 1.131 291 R CA 1.204 57.248 56.100 -0.094 0.000 0.960 291 R CB -0.923 29.367 30.300 -0.017 0.000 0.856 291 R HN 0.383 nan 8.270 nan 0.000 0.436 292 W N 2.246 123.446 121.300 -0.166 0.000 2.355 292 W HA -0.223 4.435 4.660 -0.003 0.000 0.309 292 W C 2.384 178.812 176.519 -0.153 0.000 1.206 292 W CA 2.352 59.654 57.345 -0.072 0.000 1.284 292 W CB -0.304 29.205 29.460 0.082 0.000 1.145 292 W HN 0.177 nan 8.180 nan 0.000 0.502 293 S N 0.098 115.676 115.700 -0.203 0.000 2.428 293 S HA -0.228 4.240 4.470 -0.003 0.000 0.230 293 S C 1.547 175.760 174.600 -0.645 0.000 1.014 293 S CA 1.301 59.219 58.200 -0.470 0.000 0.957 293 S CB -0.812 62.202 63.200 -0.309 0.000 0.784 293 S HN 0.678 nan 8.310 nan 0.000 0.499 294 E N 1.274 120.957 120.200 -0.861 0.000 2.472 294 E HA 0.105 4.454 4.350 -0.003 0.000 0.196 294 E C 1.500 177.509 176.600 -0.986 0.000 1.033 294 E CA 0.719 56.189 56.400 -1.549 0.000 0.886 294 E CB 0.041 28.939 29.700 -1.337 0.000 0.944 294 E HN 0.653 nan 8.360 nan 0.000 0.492 295 S N -0.833 114.478 115.700 -0.648 0.000 2.653 295 S HA 0.030 4.498 4.470 -0.003 0.000 0.259 295 S C 0.542 174.887 174.600 -0.425 0.000 1.076 295 S CA -0.578 57.347 58.200 -0.458 0.000 1.051 295 S CB -0.378 62.636 63.200 -0.311 0.000 0.994 295 S HN 0.319 nan 8.310 nan 0.000 0.552 296 H N 3.265 121.931 119.070 -0.673 0.000 2.722 296 H HA 0.275 4.830 4.556 -0.003 0.000 0.328 296 H C -2.038 172.974 175.328 -0.527 0.000 1.067 296 H CA -1.129 54.500 56.048 -0.698 0.000 1.447 296 H CB 1.684 30.719 29.762 -1.210 0.000 1.469 296 H HN 0.106 nan 8.280 nan 0.000 0.544 297 P HA -0.160 nan 4.420 nan 0.000 0.219 297 P C 1.515 178.677 177.300 -0.230 0.000 1.146 297 P CA 1.778 64.638 63.100 -0.401 0.000 0.808 297 P CB 0.142 31.600 31.700 -0.403 0.000 0.779 298 T N -3.417 111.060 114.554 -0.128 0.000 2.668 298 T HA -0.248 4.101 4.350 -0.003 0.000 0.262 298 T C 1.916 176.634 174.700 0.029 0.000 1.045 298 T CA 1.210 63.346 62.100 0.061 0.000 1.152 298 T CB -1.593 67.448 68.868 0.287 0.000 0.864 298 T HN 0.156 nan 8.240 nan 0.000 0.419 299 H N 1.486 120.442 119.070 -0.191 0.000 2.387 299 H HA 0.024 4.578 4.556 -0.003 0.000 0.299 299 H C 2.288 177.601 175.328 -0.024 0.000 1.099 299 H CA 1.629 57.584 56.048 -0.154 0.000 1.315 299 H CB -0.246 29.244 29.762 -0.453 0.000 1.380 299 H HN 0.364 nan 8.280 nan 0.000 0.513 300 L N 0.065 121.201 121.223 -0.146 0.000 2.046 300 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 300 L C 2.975 179.859 176.870 0.024 0.000 1.077 300 L CA 1.220 56.010 54.840 -0.084 0.000 0.747 300 L CB -0.416 41.543 42.059 -0.167 0.000 0.896 300 L HN 0.158 nan 8.230 nan 0.000 0.432 301 R N 0.989 121.476 120.500 -0.021 0.000 2.094 301 R HA -0.209 4.129 4.340 -0.003 0.000 0.239 301 R C 2.335 178.665 176.300 0.050 0.000 1.137 301 R CA 2.162 58.269 56.100 0.012 0.000 0.943 301 R CB -0.386 29.907 30.300 -0.011 0.000 0.850 301 R HN 0.526 nan 8.270 nan 0.000 0.433 302 I N -2.313 118.278 120.570 0.035 0.000 2.439 302 I HA -0.088 4.080 4.170 -0.003 0.000 0.251 302 I C 2.019 178.200 176.117 0.106 0.000 1.139 302 I CA 1.088 62.427 61.300 0.066 0.000 1.438 302 I CB -0.581 37.463 38.000 0.074 0.000 1.085 302 I HN 0.097 nan 8.210 nan 0.000 0.427 303 F N 3.610 123.475 119.950 -0.142 0.000 2.095 303 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 303 F C 2.732 178.575 175.800 0.071 0.000 1.104 303 F CA 2.759 60.714 58.000 -0.075 0.000 1.232 303 F CB -0.581 38.331 39.000 -0.146 0.000 0.987 303 F HN 0.255 nan 8.300 nan 0.000 0.475 304 T N -3.129 111.539 114.554 0.191 0.000 2.867 304 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 304 T C 1.859 176.625 174.700 0.110 0.000 1.057 304 T CA 1.665 63.821 62.100 0.094 0.000 1.136 304 T CB -1.122 67.816 68.868 0.116 0.000 0.874 304 T HN 0.309 nan 8.240 nan 0.000 0.466 305 T N 1.383 116.002 114.554 0.108 0.000 2.708 305 T HA 0.019 4.367 4.350 -0.003 0.000 0.266 305 T C 1.308 176.059 174.700 0.085 0.000 1.037 305 T CA 1.318 63.470 62.100 0.086 0.000 1.146 305 T CB -0.666 68.250 68.868 0.080 0.000 0.865 305 T HN 0.411 nan 8.240 nan 0.000 0.435 306 F N 1.278 121.217 119.950 -0.018 0.000 2.069 306 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 306 F C 1.813 177.521 175.800 -0.154 0.000 1.113 306 F CA 1.179 59.124 58.000 -0.092 0.000 1.214 306 F CB -0.557 38.373 39.000 -0.116 0.000 0.978 306 F HN 0.050 nan 8.300 nan 0.000 0.474 307 F N 0.791 120.695 119.950 -0.075 0.000 2.192 307 F HA -0.216 4.310 4.527 -0.001 0.000 0.301 307 F C 2.707 178.426 175.800 -0.134 0.000 1.079 307 F CA 1.970 59.909 58.000 -0.103 0.000 1.303 307 F CB -0.866 38.109 39.000 -0.041 0.000 1.024 307 F HN -0.012 nan 8.300 nan 0.000 0.494 308 R N 0.356 120.891 120.500 0.059 0.000 2.119 308 R HA -0.055 4.283 4.340 -0.003 0.000 0.222 308 R C 1.834 178.073 176.300 -0.101 0.000 1.088 308 R CA 1.593 57.695 56.100 0.003 0.000 0.984 308 R CB -0.124 30.192 30.300 0.026 0.000 0.884 308 R HN 0.273 nan 8.270 nan 0.000 0.447 309 V N -3.044 116.746 119.914 -0.207 0.000 3.644 309 V HA 0.396 4.514 4.120 -0.003 0.000 0.267 309 V C 1.957 177.802 176.094 -0.415 0.000 1.277 309 V CA 0.638 62.788 62.300 -0.250 0.000 1.096 309 V CB 0.296 32.004 31.823 -0.191 0.000 0.828 309 V HN 0.238 nan 8.190 nan 0.000 0.446 310 A N 1.519 123.926 122.820 -0.688 0.000 1.927 310 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 310 A C 2.479 179.808 177.584 -0.425 0.000 1.185 310 A CA 2.784 54.280 52.037 -0.901 0.000 0.639 310 A CB -1.027 17.208 19.000 -1.275 0.000 0.820 310 A HN 1.098 nan 8.150 nan 0.000 0.451 311 A N -1.346 121.321 122.820 -0.254 0.000 1.933 311 A HA 0.202 4.520 4.320 -0.003 0.000 0.218 311 A C 2.022 179.558 177.584 -0.081 0.000 1.175 311 A CA 1.819 53.788 52.037 -0.114 0.000 0.628 311 A CB -0.730 18.230 19.000 -0.067 0.000 0.814 311 A HN 1.035 nan 8.150 nan 0.000 0.444 312 G N -1.486 107.254 108.800 -0.101 0.000 3.735 312 G HA2 0.440 4.399 3.960 -0.003 0.000 0.283 312 G HA3 0.440 4.399 3.960 -0.003 0.000 0.283 312 G C -0.100 174.761 174.900 -0.065 0.000 1.007 312 G CA -0.354 44.709 45.100 -0.062 0.000 0.821 312 G HN 0.222 nan 8.290 nan 0.000 0.505 313 L N 1.819 122.978 121.223 -0.108 0.000 2.540 313 L HA 0.275 4.613 4.340 -0.003 0.000 0.276 313 L C 1.644 178.510 176.870 -0.008 0.000 1.212 313 L CA 0.776 55.572 54.840 -0.073 0.000 0.893 313 L CB 1.621 43.601 42.059 -0.132 0.000 1.138 313 L HN 0.145 nan 8.230 nan 0.000 0.491 314 S N 2.986 118.692 115.700 0.011 0.000 2.931 314 S HA 0.228 4.696 4.470 -0.003 0.000 0.251 314 S C 1.227 175.842 174.600 0.025 0.000 1.078 314 S CA 0.007 58.220 58.200 0.021 0.000 0.835 314 S CB 0.225 63.431 63.200 0.011 0.000 0.798 314 S HN 0.698 nan 8.310 nan 0.000 0.495 315 K N -0.075 120.339 120.400 0.023 0.000 2.511 315 K HA 0.333 4.652 4.320 -0.003 0.000 0.209 315 K C -0.393 176.215 176.600 0.013 0.000 1.301 315 K CA -0.267 56.023 56.287 0.006 0.000 0.967 315 K CB 0.348 32.849 32.500 0.002 0.000 1.109 315 K HN 0.327 nan 8.250 nan 0.000 0.561 316 L N 2.808 124.064 121.223 0.054 0.000 2.499 316 L HA 0.030 4.369 4.340 -0.003 0.000 0.273 316 L C -0.616 176.312 176.870 0.097 0.000 1.195 316 L CA 0.770 55.660 54.840 0.083 0.000 0.882 316 L CB 0.125 42.246 42.059 0.104 0.000 1.133 316 L HN -0.012 nan 8.230 nan 0.000 0.483 317 R N 6.097 126.640 120.500 0.072 0.000 2.388 317 R HA 0.637 4.976 4.340 -0.003 0.000 0.314 317 R C -1.330 175.193 176.300 0.372 0.000 0.959 317 R CA -0.485 55.656 56.100 0.069 0.000 0.851 317 R CB 1.076 31.072 30.300 -0.506 0.000 1.168 317 R HN 0.611 nan 8.270 nan 0.000 0.472 318 L N 4.200 125.799 121.223 0.626 0.000 2.362 318 L HA 0.682 5.020 4.340 -0.003 0.000 0.271 318 L C -0.874 176.347 176.870 0.585 0.000 1.002 318 L CA -1.193 53.947 54.840 0.499 0.000 0.818 318 L CB 1.369 43.623 42.059 0.325 0.000 1.298 318 L HN 0.610 nan 8.230 nan 0.000 0.420 319 Y N -0.333 120.136 120.300 0.281 0.000 2.713 319 Y HA 0.687 5.235 4.550 -0.003 0.000 0.335 319 Y C -1.130 174.802 175.900 0.054 0.000 1.222 319 Y CA -1.171 56.960 58.100 0.051 0.000 1.061 319 Y CB 1.266 39.858 38.460 0.221 0.000 1.314 319 Y HN 0.680 nan 8.280 nan 0.000 0.453 320 H N -0.694 118.334 119.070 -0.072 0.000 3.017 320 H HA 0.727 5.282 4.556 -0.002 0.000 0.346 320 H C -2.030 173.285 175.328 -0.023 0.000 1.286 320 H CA -0.969 55.046 56.048 -0.055 0.000 1.120 320 H CB 2.937 32.664 29.762 -0.059 0.000 1.860 320 H HN 0.904 nan 8.280 nan 0.000 0.542 321 E N 1.658 122.021 120.200 0.271 0.000 2.275 321 E HA 0.543 4.891 4.350 -0.003 0.000 0.270 321 E C -1.664 174.972 176.600 0.060 0.000 0.882 321 E CA -1.106 55.400 56.400 0.177 0.000 0.758 321 E CB 3.101 32.925 29.700 0.207 0.000 1.195 321 E HN 0.345 nan 8.360 nan 0.000 0.419 322 V N 1.868 121.786 119.914 0.008 0.000 2.638 322 V HA 0.533 4.651 4.120 -0.003 0.000 0.306 322 V C -0.618 175.587 176.094 0.185 0.000 1.052 322 V CA -0.644 61.676 62.300 0.034 0.000 0.885 322 V CB 1.870 33.668 31.823 -0.042 0.000 0.999 322 V HN 0.830 nan 8.190 nan 0.000 0.424 323 S N 2.441 118.274 115.700 0.220 0.000 2.570 323 S HA 0.875 5.343 4.470 -0.003 0.000 0.286 323 S C -0.522 173.949 174.600 -0.215 0.000 1.099 323 S CA -0.808 57.508 58.200 0.195 0.000 0.913 323 S CB 2.257 65.605 63.200 0.247 0.000 1.085 323 S HN 1.013 nan 8.310 nan 0.000 0.480 324 V N -0.463 119.284 119.914 -0.279 0.000 2.823 324 V HA 0.918 5.036 4.120 -0.003 0.000 0.312 324 V C -1.598 174.151 176.094 -0.574 0.000 1.072 324 V CA -1.001 60.931 62.300 -0.613 0.000 0.937 324 V CB 1.027 32.666 31.823 -0.306 0.000 1.013 324 V HN 0.760 nan 8.190 nan 0.000 0.430 325 F N 0.188 120.228 119.950 0.151 0.000 2.576 325 F HA 0.689 5.214 4.527 -0.003 0.000 0.313 325 F C -0.117 175.749 175.800 0.109 0.000 1.078 325 F CA -1.040 57.041 58.000 0.136 0.000 0.921 325 F CB 0.920 40.002 39.000 0.137 0.000 1.232 325 F HN 0.439 nan 8.300 nan 0.000 0.459 326 D N 0.814 121.379 120.400 0.276 0.000 2.399 326 D HA 0.279 4.917 4.640 -0.003 0.000 0.241 326 D C 1.155 177.576 176.300 0.202 0.000 1.133 326 D CA 0.262 54.380 54.000 0.196 0.000 0.890 326 D CB 1.218 42.105 40.800 0.144 0.000 1.201 326 D HN 0.706 nan 8.370 nan 0.000 0.432 327 A N 2.193 125.117 122.820 0.173 0.000 1.940 327 A HA -0.252 4.066 4.320 -0.003 0.000 0.221 327 A C 1.979 179.621 177.584 0.096 0.000 1.190 327 A CA 2.539 54.666 52.037 0.151 0.000 0.647 327 A CB -0.809 18.281 19.000 0.151 0.000 0.821 327 A HN 0.619 nan 8.150 nan 0.000 0.457 328 A N -1.429 121.440 122.820 0.081 0.000 2.172 328 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 328 A C 1.200 178.793 177.584 0.016 0.000 1.154 328 A CA 1.386 53.449 52.037 0.043 0.000 0.701 328 A CB -0.212 18.813 19.000 0.042 0.000 0.789 328 A HN 0.419 nan 8.150 nan 0.000 0.465 329 D N -0.029 120.393 120.400 0.036 0.000 2.463 329 D HA 0.148 4.786 4.640 -0.003 0.000 0.224 329 D C -0.189 176.037 176.300 -0.122 0.000 1.174 329 D CA 0.277 54.278 54.000 0.002 0.000 0.829 329 D CB 0.308 41.169 40.800 0.101 0.000 0.993 329 D HN 0.597 nan 8.370 nan 0.000 0.497 330 Q N 0.552 120.251 119.800 -0.169 0.000 2.372 330 Q HA 0.626 4.965 4.340 -0.003 0.000 0.273 330 Q C -0.935 174.796 176.000 -0.449 0.000 1.078 330 Q CA -0.705 54.856 55.803 -0.402 0.000 0.806 330 Q CB 3.284 31.826 28.738 -0.326 0.000 1.332 330 Q HN 0.016 nan 8.270 nan 0.000 0.435 331 L N 2.444 123.268 121.223 -0.665 0.000 2.482 331 L HA 0.477 4.815 4.340 -0.003 0.000 0.269 331 L C -2.018 174.523 176.870 -0.548 0.000 0.967 331 L CA -0.597 53.973 54.840 -0.450 0.000 0.851 331 L CB 1.229 43.146 42.059 -0.238 0.000 1.242 331 L HN 0.640 nan 8.230 nan 0.000 0.404 332 Y N 3.139 123.450 120.300 0.018 0.000 2.555 332 Y HA 0.464 5.012 4.550 -0.003 0.000 0.326 332 Y C -0.186 175.743 175.900 0.048 0.000 0.984 332 Y CA -0.733 57.374 58.100 0.012 0.000 1.298 332 Y CB 1.217 39.754 38.460 0.128 0.000 1.094 332 Y HN 0.446 nan 8.280 nan 0.000 0.500 333 E N 2.638 122.860 120.200 0.036 0.000 2.179 333 E HA 0.462 4.810 4.350 -0.003 0.000 0.275 333 E C -1.539 175.079 176.600 0.031 0.000 0.945 333 E CA -0.966 55.550 56.400 0.193 0.000 0.792 333 E CB 1.724 31.664 29.700 0.401 0.000 1.125 333 E HN 0.491 nan 8.360 nan 0.000 0.397 334 Y N 1.822 122.318 120.300 0.326 0.000 2.373 334 Y HA 0.431 4.980 4.550 -0.003 0.000 0.336 334 Y C -0.258 175.748 175.900 0.176 0.000 0.979 334 Y CA -0.708 57.558 58.100 0.276 0.000 1.080 334 Y CB 1.291 39.825 38.460 0.123 0.000 1.190 334 Y HN 0.334 nan 8.280 nan 0.000 0.446 335 I N 3.682 124.433 120.570 0.302 0.000 2.410 335 I HA 0.284 4.452 4.170 -0.003 0.000 0.286 335 I C -0.384 175.827 176.117 0.157 0.000 1.009 335 I CA -0.848 60.534 61.300 0.137 0.000 1.111 335 I CB 1.269 39.253 38.000 -0.027 0.000 1.262 335 I HN 0.675 nan 8.210 nan 0.000 0.443 336 N N 2.898 121.655 118.700 0.094 0.000 2.721 336 N HA -0.166 4.572 4.740 -0.003 0.000 0.249 336 N C -0.707 174.842 175.510 0.064 0.000 1.072 336 N CA 0.592 53.681 53.050 0.065 0.000 0.710 336 N CB -1.136 37.381 38.487 0.051 0.000 0.993 336 N HN 0.515 nan 8.380 nan 0.000 0.547 337 C N 0.680 120.021 119.300 0.068 0.000 2.370 337 C HA 0.365 4.823 4.460 -0.003 0.000 0.354 337 C C 1.137 176.024 174.990 -0.172 0.000 1.218 337 C CA -0.985 58.013 59.018 -0.033 0.000 2.154 337 C CB 0.186 27.960 27.740 0.056 0.000 2.391 337 C HN 0.548 nan 8.230 nan 0.000 0.540 338 H N 1.108 120.011 119.070 -0.280 0.000 2.852 338 H HA 0.155 4.709 4.556 -0.003 0.000 0.362 338 H C -2.276 172.894 175.328 -0.263 0.000 1.122 338 H CA -1.242 54.613 56.048 -0.322 0.000 1.419 338 H CB -0.351 29.052 29.762 -0.598 0.000 1.401 338 H HN 0.342 nan 8.280 nan 0.000 0.609 339 P HA -0.035 nan 4.420 nan 0.000 0.226 339 P C 1.028 178.223 177.300 -0.175 0.000 1.146 339 P CA 1.848 64.863 63.100 -0.141 0.000 0.773 339 P CB 0.110 31.766 31.700 -0.073 0.000 0.772 340 G N -1.771 106.992 108.800 -0.062 0.000 3.337 340 G HA2 0.031 3.990 3.960 -0.003 0.000 0.246 340 G HA3 0.031 3.990 3.960 -0.003 0.000 0.246 340 G C 0.064 174.802 174.900 -0.271 0.000 1.131 340 G CA 0.058 45.111 45.100 -0.079 0.000 0.773 340 G HN 0.132 nan 8.290 nan 0.000 0.544 341 T N 1.335 115.520 114.554 -0.614 0.000 2.749 341 T HA 0.498 4.846 4.350 -0.003 0.000 0.295 341 T C 1.327 175.686 174.700 -0.569 0.000 0.936 341 T CA 0.576 62.295 62.100 -0.636 0.000 1.060 341 T CB 1.196 69.630 68.868 -0.724 0.000 0.904 341 T HN 0.698 nan 8.240 nan 0.000 0.500 342 G N 4.060 112.622 108.800 -0.396 0.000 2.629 342 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.313 342 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.313 342 G C 1.013 175.663 174.900 -0.417 0.000 1.217 342 G CA 0.441 45.335 45.100 -0.344 0.000 0.994 342 G HN 0.576 nan 8.290 nan 0.000 0.549 343 M N 0.918 120.246 119.600 -0.453 0.000 2.562 343 M HA 0.269 4.747 4.480 -0.003 0.000 0.257 343 M C 2.660 178.653 176.300 -0.513 0.000 1.099 343 M CA 0.687 55.675 55.300 -0.519 0.000 1.099 343 M CB -1.296 30.950 32.600 -0.590 0.000 1.427 343 M HN 0.449 nan 8.290 nan 0.000 0.489 344 L N -0.529 120.272 121.223 -0.703 0.000 2.046 344 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 344 L C 2.755 179.403 176.870 -0.369 0.000 1.077 344 L CA 1.264 55.761 54.840 -0.573 0.000 0.747 344 L CB -0.743 40.892 42.059 -0.707 0.000 0.896 344 L HN 0.305 nan 8.230 nan 0.000 0.432 345 R N 0.307 120.601 120.500 -0.342 0.000 2.094 345 R HA -0.201 4.137 4.340 -0.003 0.000 0.239 345 R C 1.348 177.530 176.300 -0.197 0.000 1.137 345 R CA 2.242 58.203 56.100 -0.231 0.000 0.943 345 R CB -0.072 30.110 30.300 -0.196 0.000 0.850 345 R HN 0.308 nan 8.270 nan 0.000 0.433 346 D N -0.471 119.790 120.400 -0.232 0.000 2.360 346 D HA 0.167 4.805 4.640 -0.003 0.000 0.210 346 D C -0.322 175.836 176.300 -0.236 0.000 1.047 346 D CA 0.310 54.189 54.000 -0.201 0.000 0.854 346 D CB 0.570 41.267 40.800 -0.171 0.000 0.936 346 D HN 0.297 nan 8.370 nan 0.000 0.514 347 A N 0.939 123.600 122.820 -0.265 0.000 2.477 347 A HA 0.331 4.649 4.320 -0.003 0.000 0.246 347 A C 0.612 178.117 177.584 -0.132 0.000 1.078 347 A CA -0.448 51.463 52.037 -0.210 0.000 0.770 347 A CB 0.274 19.157 19.000 -0.195 0.000 1.011 347 A HN 0.109 nan 8.150 nan 0.000 0.494 348 V N 2.312 122.171 119.914 -0.092 0.000 2.572 348 V HA 0.511 4.629 4.120 -0.003 0.000 0.291 348 V C 0.587 176.651 176.094 -0.049 0.000 1.039 348 V CA 0.052 62.317 62.300 -0.059 0.000 1.055 348 V CB -0.060 31.741 31.823 -0.037 0.000 0.969 348 V HN 1.115 nan 8.190 nan 0.000 0.482 349 T N 2.397 116.924 114.554 -0.045 0.000 2.868 349 T HA 0.354 4.702 4.350 -0.003 0.000 0.292 349 T C 0.930 175.617 174.700 -0.021 0.000 1.028 349 T CA 0.082 62.160 62.100 -0.036 0.000 1.059 349 T CB 1.174 70.019 68.868 -0.038 0.000 0.991 349 T HN 0.708 nan 8.240 nan 0.000 0.531 350 I N 1.254 121.815 120.570 -0.014 0.000 2.454 350 I HA 0.092 4.260 4.170 -0.003 0.000 0.254 350 I C 1.611 177.724 176.117 -0.007 0.000 1.156 350 I CA 0.807 62.103 61.300 -0.006 0.000 1.433 350 I CB -0.978 37.022 38.000 -0.000 0.000 1.082 350 I HN 0.915 nan 8.210 nan 0.000 0.432 351 A N 0.000 122.813 122.820 -0.011 0.000 2.254 351 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 351 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 351 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486