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 1ofz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PTEFLYTSKI AAISWAATGG RQQRVYFQDL NGKIREAQRG GDNPWTGGSS DATA SEQUENCE QNVIGEAKLF SPLAAVTWKS AQGIQIRVYC VNKDNILSEF VYDGSKWITG DATA SEQUENCE QLGSVGVKVG SNSKLAALQW GGSESAPPNI RVYYQKSNLS GSSIHEYVWS DATA SEQUENCE GKWTAGASFG STAPGTGIGA TAIGPGRLRI YYQATDNKIR EHCWDSNSWY DATA SEQUENCE VGGFSASASA GVSIAAISWG STPNIRVYWQ KGREELYEAA YGGSWNTPGQ DATA SEQUENCE IKDASRPTPS LPDTFIAANS SGNIDISVFF QASGVSLQQW QWISGKGWSI DATA SEQUENCE GAVVPTGTPA GW 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.119 177.300 -0.301 0.000 1.155 1 P CA 0.000 62.803 63.100 -0.496 0.000 0.800 1 P CB 0.000 31.213 31.700 -0.812 0.000 0.726 2 T N -3.528 110.916 114.554 -0.184 0.000 2.742 2 T HA 0.535 4.885 4.350 0.000 0.000 0.282 2 T C 0.183 174.870 174.700 -0.020 0.000 1.025 2 T CA -0.588 61.465 62.100 -0.078 0.000 1.020 2 T CB 1.866 70.717 68.868 -0.029 0.000 1.317 2 T HN 0.420 nan 8.240 nan 0.000 0.538 3 E N -0.337 119.890 120.200 0.045 0.000 2.444 3 E HA 0.217 4.567 4.350 0.000 0.000 0.191 3 E C -0.578 176.147 176.600 0.208 0.000 1.041 3 E CA -0.386 56.069 56.400 0.092 0.000 0.883 3 E CB 0.156 29.903 29.700 0.079 0.000 1.024 3 E HN 0.405 nan 8.360 nan 0.000 0.470 4 F N 2.245 122.195 119.950 0.001 0.000 2.471 4 F HA 0.140 4.667 4.527 0.000 0.000 0.365 4 F C 0.041 175.873 175.800 0.052 0.000 1.095 4 F CA -1.810 56.199 58.000 0.014 0.000 1.174 4 F CB 0.207 39.104 39.000 -0.171 0.000 1.105 4 F HN -0.072 nan 8.300 nan 0.000 0.535 5 L N 8.876 130.269 121.223 0.282 0.000 2.534 5 L HA 0.045 4.385 4.340 0.000 0.000 0.271 5 L C -0.903 175.923 176.870 -0.073 0.000 1.178 5 L CA 0.004 54.879 54.840 0.059 0.000 0.907 5 L CB -0.419 41.620 42.059 -0.033 0.000 1.164 5 L HN 0.524 nan 8.230 nan 0.000 0.482 6 Y N 5.667 125.900 120.300 -0.112 0.000 2.632 6 Y HA 0.231 4.781 4.550 0.000 0.000 0.329 6 Y C 1.345 177.310 175.900 0.107 0.000 1.174 6 Y CA 0.419 58.456 58.100 -0.106 0.000 1.469 6 Y CB 0.114 38.550 38.460 -0.041 0.000 1.242 6 Y HN 0.967 nan 8.280 nan 0.000 0.540 7 T N 1.002 115.279 114.554 -0.462 0.000 5.383 7 T HA -0.247 4.103 4.350 0.000 0.000 0.279 7 T C 0.142 175.022 174.700 0.299 0.000 1.930 7 T CA 0.643 62.669 62.100 -0.123 0.000 3.248 7 T CB -2.280 66.453 68.868 -0.225 0.000 1.367 7 T HN 0.988 nan 8.240 nan 0.000 1.030 8 S N 0.928 116.716 115.700 0.147 0.000 2.558 8 S HA 0.418 4.888 4.470 0.000 0.000 0.288 8 S C 0.534 175.304 174.600 0.284 0.000 1.318 8 S CA -0.157 58.162 58.200 0.199 0.000 1.056 8 S CB 0.446 63.822 63.200 0.292 0.000 0.853 8 S HN 0.628 nan 8.310 nan 0.000 0.505 9 K N 2.851 123.313 120.400 0.104 0.000 2.120 9 K HA 0.606 4.926 4.320 0.000 0.000 0.245 9 K C -0.423 176.313 176.600 0.228 0.000 1.024 9 K CA -0.001 56.301 56.287 0.025 0.000 0.906 9 K CB 0.414 32.789 32.500 -0.208 0.000 1.051 9 K HN 0.592 nan 8.250 nan 0.000 0.491 10 I N 0.241 120.957 120.570 0.244 0.000 2.686 10 I HA 0.570 4.740 4.170 0.000 0.000 0.295 10 I C -1.067 175.194 176.117 0.241 0.000 1.114 10 I CA -1.105 60.353 61.300 0.262 0.000 1.038 10 I CB 2.379 40.556 38.000 0.295 0.000 1.238 10 I HN 0.552 nan 8.210 nan 0.000 0.420 11 A N 3.892 126.853 122.820 0.235 0.000 2.435 11 A HA 1.012 5.332 4.320 0.000 0.000 0.304 11 A C -1.251 176.497 177.584 0.273 0.000 1.064 11 A CA -0.562 51.649 52.037 0.290 0.000 0.727 11 A CB 1.987 21.177 19.000 0.316 0.000 1.284 11 A HN 0.951 nan 8.150 nan 0.000 0.415 12 A N 1.005 124.012 122.820 0.312 0.000 2.547 12 A HA 0.796 5.116 4.320 0.000 0.000 0.297 12 A C -0.731 177.086 177.584 0.387 0.000 1.056 12 A CA -0.236 51.958 52.037 0.260 0.000 0.688 12 A CB 0.836 19.956 19.000 0.200 0.000 1.282 12 A HN 1.925 nan 8.150 nan 0.000 0.400 13 I N -1.087 119.723 120.570 0.400 0.000 3.074 13 I HA 0.954 5.124 4.170 0.000 0.000 0.310 13 I C -0.391 175.974 176.117 0.414 0.000 1.153 13 I CA -0.835 60.736 61.300 0.452 0.000 0.993 13 I CB 2.549 40.866 38.000 0.529 0.000 1.237 13 I HN 0.878 nan 8.210 nan 0.000 0.443 14 S N 1.580 117.543 115.700 0.438 0.000 2.543 14 S HA 0.730 5.200 4.470 0.000 0.000 0.274 14 S C -1.733 173.135 174.600 0.446 0.000 1.149 14 S CA -0.765 57.609 58.200 0.290 0.000 0.866 14 S CB 0.974 64.265 63.200 0.152 0.000 1.111 14 S HN 1.133 nan 8.310 nan 0.000 0.457 15 W N 0.742 122.105 121.300 0.105 0.000 3.127 15 W HA 0.891 5.551 4.660 0.000 0.000 0.330 15 W C -0.450 176.103 176.519 0.058 0.000 1.187 15 W CA -1.063 56.338 57.345 0.094 0.000 1.198 15 W CB 0.903 30.421 29.460 0.096 0.000 1.408 15 W HN 0.920 nan 8.180 nan 0.000 0.529 16 A N 2.108 125.048 122.820 0.200 0.000 2.386 16 A HA 0.793 5.114 4.320 0.000 0.000 0.248 16 A C -0.138 177.512 177.584 0.110 0.000 1.082 16 A CA 0.240 52.324 52.037 0.078 0.000 0.789 16 A CB 0.101 19.158 19.000 0.094 0.000 1.025 16 A HN 1.790 nan 8.150 nan 0.000 0.490 17 A N 0.472 123.304 122.820 0.019 0.000 2.604 17 A HA 0.590 4.911 4.320 0.000 0.000 0.295 17 A C 0.805 178.393 177.584 0.007 0.000 1.067 17 A CA 0.220 52.283 52.037 0.043 0.000 0.683 17 A CB 0.058 19.060 19.000 0.004 0.000 1.281 17 A HN 1.730 nan 8.150 nan 0.000 0.407 18 T N -1.455 113.114 114.554 0.025 0.000 2.803 18 T HA -0.055 4.295 4.350 0.000 0.000 0.269 18 T C 1.496 176.189 174.700 -0.012 0.000 1.052 18 T CA 2.204 64.311 62.100 0.011 0.000 1.136 18 T CB -0.284 68.596 68.868 0.020 0.000 0.864 18 T HN 1.432 nan 8.240 nan 0.000 0.467 19 G N 0.350 109.135 108.800 -0.025 0.000 3.042 19 G HA2 0.522 4.482 3.960 0.000 0.000 0.212 19 G HA3 0.522 4.482 3.960 0.000 0.000 0.212 19 G C 0.582 175.439 174.900 -0.072 0.000 1.166 19 G CA -0.069 45.005 45.100 -0.044 0.000 0.767 19 G HN 1.095 nan 8.290 nan 0.000 0.546 20 G N -0.242 108.508 108.800 -0.084 0.000 2.348 20 G HA2 0.163 4.123 3.960 0.000 0.000 0.606 20 G HA3 0.163 4.123 3.960 0.000 0.000 0.606 20 G C -0.331 174.470 174.900 -0.166 0.000 1.466 20 G CA -0.562 44.467 45.100 -0.118 0.000 0.950 20 G HN 0.618 nan 8.290 nan 0.000 0.657 21 R N 1.149 121.541 120.500 -0.180 0.000 2.623 21 R HA 0.311 4.651 4.340 0.000 0.000 0.271 21 R C -0.612 175.455 176.300 -0.388 0.000 1.043 21 R CA 0.052 56.011 56.100 -0.235 0.000 1.083 21 R CB 0.594 30.795 30.300 -0.165 0.000 0.974 21 R HN 0.416 nan 8.270 nan 0.000 0.436 22 Q N 2.992 122.400 119.800 -0.654 0.000 2.257 22 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 22 Q C -0.734 174.759 176.000 -0.846 0.000 0.920 22 Q CA -0.203 55.046 55.803 -0.924 0.000 0.927 22 Q CB 2.026 29.805 28.738 -1.598 0.000 1.229 22 Q HN 0.637 nan 8.270 nan 0.000 0.433 23 Q N 1.920 121.403 119.800 -0.528 0.000 2.365 23 Q HA 0.564 4.904 4.340 0.000 0.000 0.269 23 Q C -0.581 175.369 176.000 -0.083 0.000 1.061 23 Q CA -0.927 54.751 55.803 -0.209 0.000 0.816 23 Q CB 2.145 30.855 28.738 -0.047 0.000 1.325 23 Q HN 0.195 nan 8.270 nan 0.000 0.446 24 R N 0.977 121.527 120.500 0.083 0.000 2.621 24 R HA 0.569 4.909 4.340 0.000 0.000 0.292 24 R C -0.800 175.392 176.300 -0.180 0.000 0.969 24 R CA -0.697 55.401 56.100 -0.004 0.000 0.887 24 R CB 1.800 32.154 30.300 0.089 0.000 1.180 24 R HN 0.580 nan 8.270 nan 0.000 0.450 25 V N -0.055 119.589 119.914 -0.449 0.000 2.680 25 V HA 0.704 4.824 4.120 0.000 0.000 0.309 25 V C -1.325 174.282 176.094 -0.811 0.000 1.052 25 V CA -0.816 61.120 62.300 -0.607 0.000 0.908 25 V CB 1.841 33.178 31.823 -0.810 0.000 1.001 25 V HN 0.595 nan 8.190 nan 0.000 0.431 26 Y N 5.222 125.478 120.300 -0.074 0.000 2.409 26 Y HA 0.875 5.425 4.550 0.000 0.000 0.343 26 Y C -0.235 175.663 175.900 -0.003 0.000 0.973 26 Y CA -0.883 57.148 58.100 -0.115 0.000 1.064 26 Y CB 2.074 40.471 38.460 -0.105 0.000 1.207 26 Y HN 0.952 nan 8.280 nan 0.000 0.452 27 F N -0.875 119.041 119.950 -0.057 0.000 2.741 27 F HA 0.600 5.127 4.527 0.000 0.000 0.313 27 F C -1.596 174.191 175.800 -0.022 0.000 1.153 27 F CA -1.352 56.627 58.000 -0.036 0.000 0.931 27 F CB 1.785 40.649 39.000 -0.227 0.000 1.335 27 F HN 0.400 nan 8.300 nan 0.000 0.460 28 Q N 1.574 121.521 119.800 0.246 0.000 2.245 28 Q HA 0.410 4.750 4.340 0.000 0.000 0.256 28 Q C -1.245 174.883 176.000 0.214 0.000 0.942 28 Q CA -0.822 55.016 55.803 0.059 0.000 0.896 28 Q CB 1.664 30.404 28.738 0.003 0.000 1.272 28 Q HN 0.766 nan 8.270 nan 0.000 0.442 29 D N 1.624 122.042 120.400 0.029 0.000 2.478 29 D HA 0.087 4.727 4.640 0.000 0.000 0.263 29 D C 0.829 177.136 176.300 0.012 0.000 1.153 29 D CA -0.448 53.608 54.000 0.093 0.000 1.038 29 D CB 0.524 41.341 40.800 0.028 0.000 1.120 29 D HN 0.611 nan 8.370 nan 0.000 0.564 30 L N -0.622 120.616 121.223 0.025 0.000 2.265 30 L HA -0.075 4.265 4.340 0.000 0.000 0.215 30 L C 1.351 178.197 176.870 -0.040 0.000 1.117 30 L CA 1.109 55.944 54.840 -0.009 0.000 0.782 30 L CB -0.773 41.298 42.059 0.020 0.000 0.914 30 L HN 0.406 nan 8.230 nan 0.000 0.441 31 N N -0.447 118.228 118.700 -0.041 0.000 2.398 31 N HA 0.077 4.817 4.740 0.000 0.000 0.188 31 N C 1.239 176.703 175.510 -0.077 0.000 1.122 31 N CA 0.536 53.556 53.050 -0.051 0.000 0.866 31 N CB 0.528 38.989 38.487 -0.044 0.000 0.970 31 N HN 0.365 nan 8.380 nan 0.000 0.462 32 G N 0.524 109.261 108.800 -0.106 0.000 2.176 32 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 32 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 32 G C -0.015 174.805 174.900 -0.133 0.000 0.979 32 G CA -0.050 44.976 45.100 -0.124 0.000 0.641 32 G HN 0.089 nan 8.290 nan 0.000 0.530 33 K N 0.446 120.757 120.400 -0.149 0.000 2.237 33 K HA 0.504 4.824 4.320 0.000 0.000 0.270 33 K C 0.788 177.225 176.600 -0.272 0.000 1.015 33 K CA -0.448 55.711 56.287 -0.212 0.000 0.949 33 K CB 0.879 33.251 32.500 -0.213 0.000 0.976 33 K HN 0.360 nan 8.250 nan 0.000 0.472 34 I N 3.563 123.920 120.570 -0.356 0.000 2.325 34 I HA 0.201 4.371 4.170 0.000 0.000 0.291 34 I C 0.735 176.539 176.117 -0.521 0.000 1.019 34 I CA -0.339 60.718 61.300 -0.405 0.000 1.302 34 I CB 0.705 38.469 38.000 -0.393 0.000 1.401 34 I HN 0.201 nan 8.210 nan 0.000 0.485 35 R N 4.714 124.787 120.500 -0.712 0.000 2.643 35 R HA 0.490 4.830 4.340 0.000 0.000 0.272 35 R C -0.509 175.371 176.300 -0.701 0.000 0.995 35 R CA -0.809 54.823 56.100 -0.780 0.000 1.032 35 R CB 2.010 31.675 30.300 -1.059 0.000 1.126 35 R HN 0.564 nan 8.270 nan 0.000 0.505 36 E N 0.797 120.718 120.200 -0.464 0.000 2.199 36 E HA 0.532 4.882 4.350 0.000 0.000 0.269 36 E C -1.552 174.913 176.600 -0.225 0.000 0.899 36 E CA -0.642 55.522 56.400 -0.394 0.000 0.772 36 E CB 1.824 31.393 29.700 -0.220 0.000 1.155 36 E HN 0.664 nan 8.360 nan 0.000 0.408 37 A N 3.539 126.258 122.820 -0.168 0.000 2.354 37 A HA 0.635 4.955 4.320 0.000 0.000 0.321 37 A C -1.232 176.440 177.584 0.147 0.000 1.125 37 A CA -0.689 51.361 52.037 0.022 0.000 0.799 37 A CB 1.596 20.594 19.000 -0.003 0.000 1.293 37 A HN 0.613 nan 8.150 nan 0.000 0.452 38 Q N -0.010 119.952 119.800 0.270 0.000 2.397 38 Q HA 0.717 5.057 4.340 0.000 0.000 0.275 38 Q C -0.721 175.235 176.000 -0.073 0.000 1.090 38 Q CA -0.401 55.468 55.803 0.111 0.000 0.809 38 Q CB 2.646 31.389 28.738 0.009 0.000 1.362 38 Q HN 0.686 nan 8.270 nan 0.000 0.431 39 R N 0.107 120.330 120.500 -0.461 0.000 2.673 39 R HA 0.815 5.155 4.340 0.000 0.000 0.281 39 R C -1.151 174.842 176.300 -0.512 0.000 0.991 39 R CA -0.708 54.936 56.100 -0.760 0.000 0.896 39 R CB 1.704 31.021 30.300 -1.637 0.000 1.201 39 R HN 0.827 nan 8.270 nan 0.000 0.457 40 G N 1.278 109.838 108.800 -0.400 0.000 2.557 40 G HA2 0.502 4.462 3.960 0.000 0.000 0.310 40 G HA3 0.502 4.462 3.960 0.000 0.000 0.310 40 G C 0.329 175.063 174.900 -0.278 0.000 1.328 40 G CA 0.056 44.970 45.100 -0.310 0.000 0.945 40 G HN 0.919 nan 8.290 nan 0.000 0.494 41 G N 2.452 111.096 108.800 -0.260 0.000 2.651 41 G HA2 -0.346 3.615 3.960 0.000 0.000 0.315 41 G HA3 -0.346 3.615 3.960 0.000 0.000 0.315 41 G C 0.725 175.485 174.900 -0.233 0.000 1.258 41 G CA 0.722 45.695 45.100 -0.211 0.000 1.002 41 G HN 0.632 nan 8.290 nan 0.000 0.551 42 D N 1.909 122.198 120.400 -0.185 0.000 2.363 42 D HA 0.134 4.774 4.640 0.000 0.000 0.214 42 D C 0.906 177.102 176.300 -0.172 0.000 1.093 42 D CA -0.065 53.831 54.000 -0.174 0.000 0.837 42 D CB -0.362 40.364 40.800 -0.123 0.000 0.948 42 D HN 0.454 nan 8.370 nan 0.000 0.507 43 N N 1.348 119.935 118.700 -0.189 0.000 2.453 43 N HA 0.131 4.871 4.740 0.000 0.000 0.253 43 N C -2.506 172.890 175.510 -0.191 0.000 1.252 43 N CA -0.906 52.049 53.050 -0.159 0.000 0.917 43 N CB 0.528 38.929 38.487 -0.143 0.000 1.117 43 N HN -0.070 nan 8.380 nan 0.000 0.442 44 P HA -0.083 nan 4.420 nan 0.000 0.266 44 P C -0.640 176.621 177.300 -0.065 0.000 1.195 44 P CA 0.088 63.155 63.100 -0.055 0.000 0.768 44 P CB 0.327 32.027 31.700 -0.001 0.000 0.838 45 W N 1.695 122.964 121.300 -0.051 0.000 2.293 45 W HA 0.131 4.791 4.660 0.000 0.000 0.342 45 W C 1.170 177.656 176.519 -0.054 0.000 1.274 45 W CA 0.496 57.808 57.345 -0.055 0.000 1.290 45 W CB -0.102 29.323 29.460 -0.058 0.000 1.176 45 W HN 0.329 nan 8.180 nan 0.000 0.570 46 T N 0.785 115.463 114.554 0.207 0.000 2.927 46 T HA 0.861 5.211 4.350 0.000 0.000 0.286 46 T C 0.583 175.355 174.700 0.121 0.000 1.040 46 T CA -0.138 62.031 62.100 0.116 0.000 1.010 46 T CB 1.480 70.375 68.868 0.045 0.000 1.177 46 T HN 1.302 nan 8.240 nan 0.000 0.546 47 G N -0.115 108.721 108.800 0.060 0.000 2.584 47 G HA2 0.284 4.244 3.960 0.000 0.000 0.229 47 G HA3 0.284 4.244 3.960 0.000 0.000 0.229 47 G C 0.834 175.753 174.900 0.032 0.000 1.320 47 G CA 0.752 45.871 45.100 0.032 0.000 0.891 47 G HN 2.556 nan 8.290 nan 0.000 0.573 48 G N -2.151 106.666 108.800 0.029 0.000 2.179 48 G HA2 0.139 4.099 3.960 0.000 0.000 0.260 48 G HA3 0.139 4.099 3.960 0.000 0.000 0.260 48 G C 1.078 176.037 174.900 0.097 0.000 0.977 48 G CA 1.895 47.075 45.100 0.133 0.000 0.641 48 G HN 2.634 nan 8.290 nan 0.000 0.533 49 S N -0.680 115.025 115.700 0.008 0.000 2.745 49 S HA 0.720 5.190 4.470 0.000 0.000 0.292 49 S C 1.801 176.374 174.600 -0.044 0.000 1.127 49 S CA 0.851 59.050 58.200 -0.003 0.000 1.007 49 S CB 1.437 64.636 63.200 -0.002 0.000 1.165 49 S HN 1.407 nan 8.310 nan 0.000 0.544 50 S N -0.198 115.482 115.700 -0.034 0.000 2.474 50 S HA -0.080 4.390 4.470 0.000 0.000 0.235 50 S C 1.203 175.764 174.600 -0.065 0.000 0.997 50 S CA 0.530 58.698 58.200 -0.054 0.000 0.949 50 S CB -0.546 62.635 63.200 -0.031 0.000 0.766 50 S HN 0.635 nan 8.310 nan 0.000 0.517 51 Q N 1.461 121.231 119.800 -0.049 0.000 2.444 51 Q HA 0.249 4.589 4.340 0.000 0.000 0.206 51 Q C -0.065 175.897 176.000 -0.063 0.000 0.948 51 Q CA 0.440 56.216 55.803 -0.044 0.000 0.946 51 Q CB -0.577 28.148 28.738 -0.021 0.000 1.027 51 Q HN 0.774 nan 8.270 nan 0.000 0.513 52 N N -0.869 117.769 118.700 -0.103 0.000 2.416 52 N HA 0.134 4.874 4.740 0.000 0.000 0.267 52 N C -1.051 174.307 175.510 -0.254 0.000 1.294 52 N CA -0.097 52.867 53.050 -0.142 0.000 0.891 52 N CB 1.378 39.791 38.487 -0.123 0.000 1.238 52 N HN -0.153 nan 8.380 nan 0.000 0.508 53 V N 1.968 121.729 119.914 -0.254 0.000 2.508 53 V HA 0.094 4.214 4.120 0.000 0.000 0.281 53 V C 1.197 177.012 176.094 -0.464 0.000 1.041 53 V CA -0.070 62.022 62.300 -0.347 0.000 1.016 53 V CB 0.604 32.268 31.823 -0.266 0.000 0.984 53 V HN 0.338 nan 8.190 nan 0.000 0.478 54 I N 1.894 122.049 120.570 -0.692 0.000 4.181 54 I HA 0.760 4.930 4.170 0.000 0.000 0.331 54 I C 0.757 176.261 176.117 -1.022 0.000 1.312 54 I CA 0.656 61.330 61.300 -1.044 0.000 1.146 54 I CB 0.230 37.128 38.000 -1.837 0.000 1.074 54 I HN 0.646 nan 8.210 nan 0.000 0.402 55 G N 0.921 109.109 108.800 -1.020 0.000 2.340 55 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 55 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 55 G C -2.013 172.400 174.900 -0.812 0.000 1.291 55 G CA -0.215 43.966 45.100 -1.532 0.000 0.841 55 G HN 0.458 nan 8.290 nan 0.000 0.500 56 E N -1.238 118.641 120.200 -0.535 0.000 2.408 56 E HA 0.794 5.144 4.350 0.000 0.000 0.275 56 E C -0.627 176.002 176.600 0.048 0.000 0.935 56 E CA -0.788 55.513 56.400 -0.167 0.000 0.775 56 E CB 2.288 31.932 29.700 -0.093 0.000 1.277 56 E HN 1.654 nan 8.360 nan 0.000 0.455 57 A N 1.324 124.144 122.820 0.001 0.000 2.588 57 A HA 0.524 4.844 4.320 0.000 0.000 0.290 57 A C -1.162 176.418 177.584 -0.007 0.000 1.136 57 A CA -0.839 51.217 52.037 0.033 0.000 0.681 57 A CB 1.134 20.155 19.000 0.035 0.000 1.282 57 A HN 0.758 nan 8.150 nan 0.000 0.421 58 K N 0.823 121.225 120.400 0.002 0.000 2.469 58 K HA 0.283 4.604 4.320 0.000 0.000 0.274 58 K C -0.463 176.126 176.600 -0.018 0.000 0.983 58 K CA -0.390 55.900 56.287 0.005 0.000 0.974 58 K CB 0.208 32.724 32.500 0.027 0.000 0.913 58 K HN 0.371 nan 8.250 nan 0.000 0.493 59 L N 3.610 124.812 121.223 -0.035 0.000 2.525 59 L HA -0.058 4.282 4.340 0.000 0.000 0.278 59 L C 0.248 177.086 176.870 -0.053 0.000 1.218 59 L CA 0.907 55.632 54.840 -0.193 0.000 0.878 59 L CB -1.196 40.745 42.059 -0.195 0.000 1.127 59 L HN 0.909 nan 8.230 nan 0.000 0.492 60 F N 0.169 120.127 119.950 0.014 0.000 2.988 60 F HA -0.233 4.294 4.527 0.000 0.000 0.287 60 F C 1.263 177.045 175.800 -0.029 0.000 0.781 60 F CA 0.788 58.788 58.000 0.000 0.000 1.221 60 F CB -2.035 36.971 39.000 0.011 0.000 1.392 60 F HN 0.540 nan 8.300 nan 0.000 0.425 61 S N 2.498 118.227 115.700 0.049 0.000 2.558 61 S HA 0.268 4.738 4.470 0.000 0.000 0.288 61 S C -1.248 173.348 174.600 -0.006 0.000 1.318 61 S CA -0.905 57.309 58.200 0.024 0.000 1.056 61 S CB 0.665 63.871 63.200 0.009 0.000 0.853 61 S HN 0.146 nan 8.310 nan 0.000 0.505 62 P HA 0.310 nan 4.420 nan 0.000 0.272 62 P C -0.979 176.336 177.300 0.025 0.000 1.240 62 P CA -0.289 62.788 63.100 -0.038 0.000 0.791 62 P CB 0.421 32.115 31.700 -0.010 0.000 0.978 63 L N 0.314 121.571 121.223 0.056 0.000 2.434 63 L HA 0.799 5.139 4.340 0.000 0.000 0.260 63 L C -0.394 176.584 176.870 0.180 0.000 0.983 63 L CA -0.844 54.064 54.840 0.113 0.000 0.820 63 L CB 2.280 44.407 42.059 0.112 0.000 1.361 63 L HN 0.456 nan 8.230 nan 0.000 0.410 64 A N 1.833 124.792 122.820 0.233 0.000 2.572 64 A HA 0.996 5.316 4.320 0.000 0.000 0.295 64 A C -1.599 176.181 177.584 0.327 0.000 1.072 64 A CA -0.212 52.013 52.037 0.313 0.000 0.691 64 A CB 2.117 21.333 19.000 0.361 0.000 1.291 64 A HN 0.865 nan 8.150 nan 0.000 0.404 65 A N 0.106 123.138 122.820 0.353 0.000 2.549 65 A HA 0.851 5.172 4.320 0.000 0.000 0.297 65 A C -0.637 177.182 177.584 0.391 0.000 1.061 65 A CA 0.013 52.233 52.037 0.306 0.000 0.690 65 A CB 1.235 20.375 19.000 0.233 0.000 1.287 65 A HN 2.347 nan 8.150 nan 0.000 0.402 66 V N -1.637 118.515 119.914 0.396 0.000 3.102 66 V HA 1.001 5.121 4.120 0.000 0.000 0.312 66 V C -0.371 175.955 176.094 0.388 0.000 1.135 66 V CA -0.243 62.317 62.300 0.434 0.000 1.022 66 V CB 1.456 33.575 31.823 0.493 0.000 1.056 66 V HN 1.517 nan 8.190 nan 0.000 0.436 67 T N 1.613 116.411 114.554 0.406 0.000 2.889 67 T HA 0.790 5.140 4.350 0.000 0.000 0.315 67 T C -1.858 173.069 174.700 0.378 0.000 1.291 67 T CA -0.043 62.190 62.100 0.221 0.000 1.028 67 T CB 1.627 70.526 68.868 0.051 0.000 1.235 67 T HN 1.622 nan 8.240 nan 0.000 0.491 68 W N 1.881 123.126 121.300 -0.092 0.000 3.005 68 W HA 0.754 5.414 4.660 0.000 0.000 0.343 68 W C -1.852 174.565 176.519 -0.170 0.000 1.243 68 W CA -1.112 56.180 57.345 -0.088 0.000 1.186 68 W CB 0.741 30.181 29.460 -0.034 0.000 1.453 68 W HN 0.546 nan 8.180 nan 0.000 0.575 69 K N 1.950 122.346 120.400 -0.007 0.000 2.156 69 K HA 0.600 4.920 4.320 0.000 0.000 0.271 69 K C -0.200 176.414 176.600 0.023 0.000 0.995 69 K CA -0.540 55.671 56.287 -0.127 0.000 0.890 69 K CB 1.856 34.319 32.500 -0.061 0.000 1.073 69 K HN 0.618 nan 8.250 nan 0.000 0.454 70 S N 0.047 115.693 115.700 -0.090 0.000 2.740 70 S HA 0.480 4.950 4.470 0.000 0.000 0.300 70 S C 0.758 175.343 174.600 -0.025 0.000 1.147 70 S CA -0.493 57.712 58.200 0.009 0.000 0.871 70 S CB 1.450 64.639 63.200 -0.018 0.000 1.173 70 S HN 0.538 nan 8.310 nan 0.000 0.510 71 A N -0.224 122.596 122.820 -0.002 0.000 2.121 71 A HA 0.057 4.377 4.320 0.000 0.000 0.218 71 A C 1.567 179.124 177.584 -0.045 0.000 1.154 71 A CA 1.164 53.192 52.037 -0.014 0.000 0.679 71 A CB -0.809 18.191 19.000 0.000 0.000 0.795 71 A HN 0.716 nan 8.150 nan 0.000 0.458 72 Q N -0.988 118.765 119.800 -0.078 0.000 2.220 72 Q HA 0.442 4.782 4.340 0.000 0.000 0.205 72 Q C 0.821 176.729 176.000 -0.153 0.000 0.865 72 Q CA 0.637 56.372 55.803 -0.114 0.000 0.960 72 Q CB 0.522 29.178 28.738 -0.137 0.000 1.097 72 Q HN 0.783 nan 8.270 nan 0.000 0.493 73 G N 0.182 108.896 108.800 -0.144 0.000 2.428 73 G HA2 -0.178 3.782 3.960 0.000 0.000 0.202 73 G HA3 -0.178 3.782 3.960 0.000 0.000 0.202 73 G C -1.042 173.706 174.900 -0.252 0.000 1.247 73 G CA -0.978 44.030 45.100 -0.154 0.000 1.020 73 G HN 0.049 nan 8.290 nan 0.000 0.529 74 I N 1.936 122.355 120.570 -0.251 0.000 2.452 74 I HA 0.233 4.403 4.170 0.000 0.000 0.287 74 I C 0.413 176.259 176.117 -0.451 0.000 1.079 74 I CA 0.124 61.172 61.300 -0.420 0.000 1.387 74 I CB 0.866 38.601 38.000 -0.442 0.000 1.404 74 I HN 0.349 nan 8.210 nan 0.000 0.522 75 Q N 6.908 126.250 119.800 -0.762 0.000 2.271 75 Q HA 0.617 4.957 4.340 0.000 0.000 0.258 75 Q C -0.515 175.001 176.000 -0.808 0.000 0.936 75 Q CA -0.459 54.755 55.803 -0.982 0.000 0.909 75 Q CB 2.784 30.366 28.738 -1.926 0.000 1.253 75 Q HN 0.503 nan 8.270 nan 0.000 0.440 76 I N 2.318 122.584 120.570 -0.508 0.000 2.608 76 I HA 0.477 4.648 4.170 0.000 0.000 0.295 76 I C -0.228 175.796 176.117 -0.155 0.000 1.049 76 I CA -0.975 60.180 61.300 -0.242 0.000 1.063 76 I CB 1.842 39.786 38.000 -0.093 0.000 1.248 76 I HN 0.157 nan 8.210 nan 0.000 0.424 77 R N 4.793 125.294 120.500 0.001 0.000 2.513 77 R HA 0.669 5.009 4.340 0.000 0.000 0.301 77 R C -1.380 174.792 176.300 -0.214 0.000 0.968 77 R CA -0.879 55.172 56.100 -0.081 0.000 0.872 77 R CB 2.317 32.647 30.300 0.050 0.000 1.177 77 R HN 0.327 nan 8.270 nan 0.000 0.444 78 V N 4.488 124.197 119.914 -0.341 0.000 2.444 78 V HA 0.414 4.534 4.120 0.000 0.000 0.294 78 V C -0.981 174.841 176.094 -0.454 0.000 1.022 78 V CA -0.853 61.255 62.300 -0.320 0.000 0.850 78 V CB 1.312 32.945 31.823 -0.317 0.000 0.992 78 V HN 0.534 nan 8.190 nan 0.000 0.426 79 Y N 3.764 124.098 120.300 0.056 0.000 2.387 79 Y HA 0.742 5.292 4.550 0.000 0.000 0.336 79 Y C 0.571 176.479 175.900 0.013 0.000 1.067 79 Y CA -0.523 57.583 58.100 0.011 0.000 1.114 79 Y CB 1.754 40.225 38.460 0.018 0.000 1.208 79 Y HN 0.940 nan 8.280 nan 0.000 0.458 80 C N -0.459 118.901 119.300 0.100 0.000 3.266 80 C HA 0.911 5.371 4.460 0.000 0.000 0.369 80 C C -1.467 173.520 174.990 -0.004 0.000 1.580 80 C CA -1.108 57.944 59.018 0.057 0.000 1.165 80 C CB 1.114 28.904 27.740 0.085 0.000 1.835 80 C HN 0.567 nan 8.230 nan 0.000 0.433 81 V N 2.905 122.814 119.914 -0.007 0.000 2.638 81 V HA 0.514 4.634 4.120 0.000 0.000 0.306 81 V C -0.219 175.860 176.094 -0.026 0.000 1.052 81 V CA -0.104 62.171 62.300 -0.042 0.000 0.885 81 V CB 1.727 33.532 31.823 -0.031 0.000 0.999 81 V HN 1.148 nan 8.190 nan 0.000 0.424 82 N N 4.093 122.763 118.700 -0.050 0.000 2.366 82 N HA 0.232 4.972 4.740 0.000 0.000 0.277 82 N C 0.537 176.034 175.510 -0.022 0.000 1.275 82 N CA -0.477 52.555 53.050 -0.030 0.000 0.964 82 N CB 0.535 38.992 38.487 -0.049 0.000 1.167 82 N HN 0.503 nan 8.380 nan 0.000 0.568 83 K N -1.351 119.041 120.400 -0.013 0.000 2.439 83 K HA 0.011 4.332 4.320 0.000 0.000 0.197 83 K C -0.296 176.297 176.600 -0.012 0.000 1.041 83 K CA 0.752 57.036 56.287 -0.005 0.000 0.970 83 K CB 0.051 32.551 32.500 0.000 0.000 0.773 83 K HN 0.491 nan 8.250 nan 0.000 0.479 84 D N 0.752 121.135 120.400 -0.028 0.000 2.388 84 D HA 0.037 4.677 4.640 0.000 0.000 0.221 84 D C -0.331 175.940 176.300 -0.048 0.000 1.133 84 D CA 0.051 54.030 54.000 -0.035 0.000 0.831 84 D CB 0.234 41.009 40.800 -0.042 0.000 0.962 84 D HN 0.054 nan 8.370 nan 0.000 0.502 85 N N 0.969 119.641 118.700 -0.046 0.000 2.735 85 N HA -0.160 4.580 4.740 0.000 0.000 0.248 85 N C -0.563 174.887 175.510 -0.101 0.000 1.083 85 N CA 0.554 53.569 53.050 -0.058 0.000 0.703 85 N CB -0.774 37.688 38.487 -0.041 0.000 1.005 85 N HN 0.305 nan 8.380 nan 0.000 0.550 86 I N 1.036 121.534 120.570 -0.119 0.000 2.331 86 I HA 0.203 4.373 4.170 0.000 0.000 0.292 86 I C 0.920 176.909 176.117 -0.214 0.000 0.998 86 I CA -0.998 60.195 61.300 -0.177 0.000 1.267 86 I CB 1.074 38.977 38.000 -0.162 0.000 1.386 86 I HN 0.034 nan 8.210 nan 0.000 0.476 87 L N 7.100 128.136 121.223 -0.312 0.000 2.534 87 L HA 0.135 4.475 4.340 0.000 0.000 0.271 87 L C 0.201 176.877 176.870 -0.323 0.000 1.178 87 L CA 1.102 55.731 54.840 -0.350 0.000 0.907 87 L CB 0.037 41.749 42.059 -0.578 0.000 1.164 87 L HN 0.662 nan 8.230 nan 0.000 0.482 88 S N 4.156 119.713 115.700 -0.238 0.000 2.671 88 S HA 0.686 5.156 4.470 0.000 0.000 0.299 88 S C -1.045 173.397 174.600 -0.263 0.000 1.116 88 S CA -0.793 57.237 58.200 -0.283 0.000 0.912 88 S CB 2.005 65.028 63.200 -0.295 0.000 1.130 88 S HN 0.679 nan 8.310 nan 0.000 0.501 89 E N 0.486 120.421 120.200 -0.441 0.000 2.304 89 E HA 0.471 4.821 4.350 0.000 0.000 0.277 89 E C -1.931 174.298 176.600 -0.619 0.000 0.898 89 E CA -0.442 55.694 56.400 -0.441 0.000 0.764 89 E CB 0.976 30.530 29.700 -0.244 0.000 1.216 89 E HN 0.430 nan 8.360 nan 0.000 0.419 90 F N 2.217 122.066 119.950 -0.168 0.000 2.450 90 F HA 0.470 4.997 4.527 0.000 0.000 0.332 90 F C -0.113 175.731 175.800 0.073 0.000 1.093 90 F CA -0.724 57.271 58.000 -0.009 0.000 1.003 90 F CB 1.894 40.890 39.000 -0.006 0.000 1.151 90 F HN 0.139 nan 8.300 nan 0.000 0.474 91 V N 3.460 123.553 119.914 0.298 0.000 2.409 91 V HA 0.212 4.332 4.120 0.000 0.000 0.291 91 V C -1.211 174.819 176.094 -0.107 0.000 1.020 91 V CA -0.987 61.341 62.300 0.047 0.000 0.848 91 V CB 1.410 33.208 31.823 -0.041 0.000 0.990 91 V HN 0.570 nan 8.190 nan 0.000 0.430 92 Y N 4.854 124.705 120.300 -0.748 0.000 2.367 92 Y HA 0.359 4.909 4.550 0.000 0.000 0.342 92 Y C 1.005 176.509 175.900 -0.659 0.000 0.979 92 Y CA -1.190 56.218 58.100 -1.153 0.000 1.161 92 Y CB 1.123 38.524 38.460 -1.764 0.000 1.155 92 Y HN 0.839 nan 8.280 nan 0.000 0.503 93 D N 2.593 122.462 120.400 -0.885 0.000 2.342 93 D HA 0.204 4.844 4.640 0.000 0.000 0.221 93 D C 1.495 177.411 176.300 -0.641 0.000 1.101 93 D CA 0.561 54.198 54.000 -0.606 0.000 0.837 93 D CB 0.118 40.675 40.800 -0.404 0.000 0.938 93 D HN 0.835 nan 8.370 nan 0.000 0.508 94 G N -0.155 108.085 108.800 -0.933 0.000 2.259 94 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 94 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 94 G C 1.089 175.628 174.900 -0.602 0.000 1.001 94 G CA 0.569 45.313 45.100 -0.594 0.000 0.627 94 G HN 0.723 nan 8.290 nan 0.000 0.501 95 S N -0.760 114.431 115.700 -0.848 0.000 2.882 95 S HA 0.463 4.933 4.470 0.000 0.000 0.258 95 S C 0.491 174.811 174.600 -0.466 0.000 1.081 95 S CA 1.085 59.005 58.200 -0.465 0.000 0.886 95 S CB 0.518 63.564 63.200 -0.257 0.000 0.855 95 S HN 1.278 nan 8.310 nan 0.000 0.467 96 K N -0.704 119.269 120.400 -0.712 0.000 2.533 96 K HA 0.567 4.887 4.320 0.000 0.000 0.272 96 K C -2.061 174.332 176.600 -0.345 0.000 0.985 96 K CA -0.990 55.121 56.287 -0.293 0.000 0.876 96 K CB 0.857 33.290 32.500 -0.112 0.000 1.452 96 K HN 0.200 nan 8.250 nan 0.000 0.439 97 W N 2.713 124.064 121.300 0.085 0.000 2.361 97 W HA 0.515 5.175 4.660 0.000 0.000 0.309 97 W C 0.142 176.696 176.519 0.057 0.000 1.122 97 W CA -0.451 56.961 57.345 0.111 0.000 1.208 97 W CB 1.065 30.593 29.460 0.115 0.000 1.246 97 W HN 0.532 nan 8.180 nan 0.000 0.490 98 I N -0.967 119.787 120.570 0.307 0.000 3.264 98 I HA 0.645 4.815 4.170 0.000 0.000 0.315 98 I C -0.439 175.843 176.117 0.275 0.000 1.154 98 I CA -1.220 60.212 61.300 0.220 0.000 0.962 98 I CB 1.861 39.906 38.000 0.075 0.000 1.265 98 I HN -0.031 nan 8.210 nan 0.000 0.463 99 T N 1.989 116.637 114.554 0.157 0.000 2.832 99 T HA 0.478 4.828 4.350 0.000 0.000 0.296 99 T C 0.370 175.029 174.700 -0.068 0.000 0.968 99 T CA -0.070 62.014 62.100 -0.028 0.000 1.107 99 T CB 1.080 69.902 68.868 -0.077 0.000 0.916 99 T HN 0.851 nan 8.240 nan 0.000 0.517 100 G N 1.305 110.020 108.800 -0.141 0.000 2.557 100 G HA2 0.235 4.195 3.960 0.000 0.000 0.292 100 G HA3 0.235 4.195 3.960 0.000 0.000 0.292 100 G C 0.540 175.419 174.900 -0.035 0.000 1.237 100 G CA -0.553 44.513 45.100 -0.057 0.000 0.978 100 G HN 0.746 nan 8.290 nan 0.000 0.498 101 Q N -0.859 118.995 119.800 0.089 0.000 2.435 101 Q HA 0.001 4.342 4.340 0.000 0.000 0.207 101 Q C 2.278 178.315 176.000 0.062 0.000 0.956 101 Q CA -0.093 55.789 55.803 0.131 0.000 0.917 101 Q CB -0.049 28.852 28.738 0.272 0.000 0.997 101 Q HN 0.417 nan 8.270 nan 0.000 0.497 102 L N 0.512 121.686 121.223 -0.082 0.000 2.046 102 L HA -0.049 4.291 4.340 0.000 0.000 0.208 102 L C 2.046 178.675 176.870 -0.401 0.000 1.077 102 L CA 2.144 56.664 54.840 -0.533 0.000 0.747 102 L CB -1.050 40.517 42.059 -0.819 0.000 0.896 102 L HN 0.176 nan 8.230 nan 0.000 0.432 103 G N -1.127 107.498 108.800 -0.293 0.000 2.469 103 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 103 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 103 G C 1.616 176.401 174.900 -0.193 0.000 1.136 103 G CA 1.231 46.177 45.100 -0.257 0.000 0.759 103 G HN 0.613 nan 8.290 nan 0.000 0.562 104 S N 0.075 115.696 115.700 -0.132 0.000 2.474 104 S HA -0.027 4.443 4.470 0.000 0.000 0.235 104 S C 2.171 176.727 174.600 -0.074 0.000 0.997 104 S CA 1.185 59.340 58.200 -0.077 0.000 0.949 104 S CB -0.139 63.047 63.200 -0.023 0.000 0.766 104 S HN 0.124 nan 8.310 nan 0.000 0.517 105 V N 1.530 121.374 119.914 -0.117 0.000 2.515 105 V HA 0.143 4.263 4.120 0.000 0.000 0.250 105 V C 2.034 178.044 176.094 -0.140 0.000 1.058 105 V CA 1.061 63.298 62.300 -0.104 0.000 1.064 105 V CB -1.829 29.896 31.823 -0.163 0.000 0.675 105 V HN 0.829 nan 8.190 nan 0.000 0.461 106 G N 0.427 109.108 108.800 -0.198 0.000 2.212 106 G HA2 -0.208 3.752 3.960 0.000 0.000 0.255 106 G HA3 -0.208 3.752 3.960 0.000 0.000 0.255 106 G C 0.023 174.789 174.900 -0.223 0.000 1.062 106 G CA 0.098 45.090 45.100 -0.179 0.000 0.815 106 G HN 0.455 nan 8.290 nan 0.000 0.497 107 V N 0.551 120.246 119.914 -0.365 0.000 2.450 107 V HA 0.181 4.301 4.120 0.000 0.000 0.281 107 V C 1.057 176.944 176.094 -0.345 0.000 1.019 107 V CA 0.354 62.392 62.300 -0.437 0.000 1.062 107 V CB 0.764 32.087 31.823 -0.833 0.000 0.979 107 V HN 0.404 nan 8.190 nan 0.000 0.477 108 K N 4.183 124.454 120.400 -0.215 0.000 2.276 108 K HA 0.530 4.850 4.320 0.000 0.000 0.283 108 K C -0.262 176.267 176.600 -0.119 0.000 1.044 108 K CA -0.350 55.847 56.287 -0.149 0.000 0.944 108 K CB 1.551 33.996 32.500 -0.092 0.000 1.012 108 K HN 0.657 nan 8.250 nan 0.000 0.472 109 V N -0.528 119.325 119.914 -0.101 0.000 2.815 109 V HA 0.670 4.790 4.120 0.000 0.000 0.314 109 V C 0.394 176.481 176.094 -0.011 0.000 1.064 109 V CA -0.998 61.291 62.300 -0.018 0.000 0.952 109 V CB 1.556 33.358 31.823 -0.034 0.000 1.020 109 V HN 0.783 nan 8.190 nan 0.000 0.439 110 G N 2.066 110.873 108.800 0.011 0.000 2.432 110 G HA2 0.302 4.262 3.960 0.000 0.000 0.239 110 G HA3 0.302 4.262 3.960 0.000 0.000 0.239 110 G C 1.061 175.965 174.900 0.007 0.000 1.291 110 G CA 0.312 45.413 45.100 0.001 0.000 0.863 110 G HN 1.662 nan 8.290 nan 0.000 0.560 111 S N 1.370 117.072 115.700 0.004 0.000 2.400 111 S HA -0.193 4.277 4.470 0.000 0.000 0.232 111 S C 1.687 176.300 174.600 0.021 0.000 1.025 111 S CA 1.398 59.605 58.200 0.010 0.000 0.993 111 S CB -0.133 63.073 63.200 0.009 0.000 0.808 111 S HN 0.553 nan 8.310 nan 0.000 0.478 112 N N 1.284 119.998 118.700 0.023 0.000 2.276 112 N HA 0.243 4.983 4.740 0.000 0.000 0.212 112 N C -0.130 175.405 175.510 0.042 0.000 1.127 112 N CA -0.047 53.024 53.050 0.034 0.000 0.834 112 N CB 0.201 38.710 38.487 0.036 0.000 1.014 112 N HN 0.381 nan 8.380 nan 0.000 0.491 113 S N 0.507 116.230 115.700 0.038 0.000 2.562 113 S HA 0.129 4.599 4.470 0.000 0.000 0.281 113 S C 0.192 174.824 174.600 0.053 0.000 1.333 113 S CA -0.224 58.008 58.200 0.053 0.000 1.052 113 S CB 0.287 63.531 63.200 0.072 0.000 0.884 113 S HN 0.075 nan 8.310 nan 0.000 0.506 114 K N 2.638 123.082 120.400 0.072 0.000 2.148 114 K HA 0.585 4.905 4.320 0.000 0.000 0.239 114 K C -0.462 176.209 176.600 0.119 0.000 1.018 114 K CA -0.513 55.817 56.287 0.072 0.000 0.923 114 K CB 0.415 32.977 32.500 0.103 0.000 1.117 114 K HN 0.615 nan 8.250 nan 0.000 0.477 115 L N 0.136 121.442 121.223 0.137 0.000 2.388 115 L HA 0.665 5.005 4.340 0.000 0.000 0.264 115 L C -0.755 176.259 176.870 0.241 0.000 0.998 115 L CA -1.021 53.932 54.840 0.189 0.000 0.817 115 L CB 2.231 44.390 42.059 0.167 0.000 1.338 115 L HN 0.705 nan 8.230 nan 0.000 0.414 116 A N 1.882 124.884 122.820 0.304 0.000 2.515 116 A HA 1.007 5.327 4.320 0.000 0.000 0.296 116 A C -1.383 176.451 177.584 0.417 0.000 1.094 116 A CA -0.304 51.949 52.037 0.361 0.000 0.718 116 A CB 2.118 21.333 19.000 0.358 0.000 1.307 116 A HN 0.826 nan 8.150 nan 0.000 0.408 117 A N 0.256 123.326 122.820 0.417 0.000 2.572 117 A HA 0.828 5.148 4.320 0.000 0.000 0.295 117 A C -1.268 176.579 177.584 0.438 0.000 1.072 117 A CA -0.378 51.898 52.037 0.398 0.000 0.691 117 A CB 1.117 20.299 19.000 0.302 0.000 1.291 117 A HN 2.199 nan 8.150 nan 0.000 0.404 118 L N -1.646 119.843 121.223 0.443 0.000 2.409 118 L HA 0.941 5.281 4.340 0.000 0.000 0.255 118 L C -0.646 176.447 176.870 0.372 0.000 1.027 118 L CA -0.581 54.516 54.840 0.428 0.000 0.834 118 L CB 1.788 44.124 42.059 0.461 0.000 1.426 118 L HN 0.710 nan 8.230 nan 0.000 0.411 119 Q N 0.590 120.601 119.800 0.352 0.000 2.379 119 Q HA 0.548 4.888 4.340 0.000 0.000 0.278 119 Q C -2.301 173.887 176.000 0.314 0.000 1.068 119 Q CA -0.300 55.623 55.803 0.200 0.000 0.816 119 Q CB 2.921 31.725 28.738 0.109 0.000 1.387 119 Q HN 0.906 nan 8.270 nan 0.000 0.413 120 W N 1.927 123.229 121.300 0.004 0.000 3.167 120 W HA 0.659 5.319 4.660 0.000 0.000 0.324 120 W C 0.286 176.768 176.519 -0.061 0.000 1.230 120 W CA -0.270 57.082 57.345 0.012 0.000 1.184 120 W CB 0.526 30.014 29.460 0.047 0.000 1.414 120 W HN 0.832 nan 8.180 nan 0.000 0.551 121 G N 0.655 109.458 108.800 0.005 0.000 2.284 121 G HA2 -0.070 3.890 3.960 0.000 0.000 0.230 121 G HA3 -0.070 3.890 3.960 0.000 0.000 0.230 121 G C 0.656 175.470 174.900 -0.142 0.000 1.021 121 G CA 0.003 45.061 45.100 -0.070 0.000 0.619 121 G HN 1.468 nan 8.290 nan 0.000 0.510 122 G N 0.671 109.282 108.800 -0.316 0.000 2.340 122 G HA2 0.596 4.556 3.960 0.000 0.000 0.245 122 G HA3 0.596 4.556 3.960 0.000 0.000 0.245 122 G C 0.377 175.314 174.900 0.062 0.000 1.294 122 G CA 1.737 46.635 45.100 -0.337 0.000 0.896 122 G HN 1.863 nan 8.290 nan 0.000 0.522 123 S N 0.444 116.227 115.700 0.137 0.000 2.727 123 S HA 0.349 4.819 4.470 0.000 0.000 0.278 123 S C 0.671 175.354 174.600 0.137 0.000 1.186 123 S CA -0.538 57.757 58.200 0.159 0.000 0.836 123 S CB 1.172 64.431 63.200 0.100 0.000 1.186 123 S HN 0.500 nan 8.310 nan 0.000 0.499 124 E N 0.845 121.101 120.200 0.093 0.000 2.171 124 E HA -0.130 4.220 4.350 0.000 0.000 0.197 124 E C 1.284 177.916 176.600 0.053 0.000 0.997 124 E CA 1.693 58.130 56.400 0.062 0.000 0.810 124 E CB -0.147 29.578 29.700 0.043 0.000 0.738 124 E HN 0.698 nan 8.360 nan 0.000 0.467 125 S N -1.446 114.285 115.700 0.052 0.000 2.701 125 S HA 0.525 4.995 4.470 0.000 0.000 0.242 125 S C 0.105 174.724 174.600 0.032 0.000 1.025 125 S CA -0.289 57.934 58.200 0.039 0.000 1.016 125 S CB 1.280 64.501 63.200 0.035 0.000 0.977 125 S HN 0.181 nan 8.310 nan 0.000 0.546 126 A N 2.240 125.081 122.820 0.034 0.000 2.515 126 A HA 0.846 5.166 4.320 0.000 0.000 0.298 126 A C -3.194 174.381 177.584 -0.015 0.000 1.059 126 A CA -1.811 50.230 52.037 0.007 0.000 0.698 126 A CB 1.201 20.202 19.000 0.003 0.000 1.289 126 A HN 0.208 nan 8.150 nan 0.000 0.404 127 P HA 0.399 nan 4.420 nan 0.000 0.277 127 P C -2.812 174.353 177.300 -0.224 0.000 1.240 127 P CA -1.362 61.707 63.100 -0.052 0.000 0.798 127 P CB 0.376 32.069 31.700 -0.012 0.000 0.979 128 P HA 0.168 nan 4.420 nan 0.000 0.277 128 P C -0.725 176.259 177.300 -0.527 0.000 1.240 128 P CA -0.143 62.502 63.100 -0.758 0.000 0.798 128 P CB 0.772 31.570 31.700 -1.504 0.000 0.979 129 N N 2.490 120.714 118.700 -0.793 0.000 2.479 129 N HA 0.373 5.113 4.740 0.000 0.000 0.261 129 N C -0.401 174.742 175.510 -0.612 0.000 0.979 129 N CA -0.366 52.165 53.050 -0.864 0.000 0.930 129 N CB 1.394 38.766 38.487 -1.859 0.000 1.172 129 N HN 0.358 nan 8.380 nan 0.000 0.499 130 I N 1.970 122.378 120.570 -0.269 0.000 2.460 130 I HA 0.439 4.609 4.170 0.000 0.000 0.298 130 I C 0.067 176.233 176.117 0.082 0.000 0.989 130 I CA -0.773 60.500 61.300 -0.044 0.000 1.173 130 I CB 1.334 39.349 38.000 0.024 0.000 1.338 130 I HN 0.094 nan 8.210 nan 0.000 0.456 131 R N 4.917 125.522 120.500 0.176 0.000 2.575 131 R HA 0.658 4.998 4.340 0.000 0.000 0.293 131 R C -1.398 174.883 176.300 -0.032 0.000 0.983 131 R CA -0.856 55.305 56.100 0.102 0.000 0.887 131 R CB 2.244 32.686 30.300 0.237 0.000 1.184 131 R HN 0.329 nan 8.270 nan 0.000 0.445 132 V N 4.056 123.838 119.914 -0.220 0.000 2.495 132 V HA 0.477 4.597 4.120 0.000 0.000 0.298 132 V C -1.018 174.860 176.094 -0.360 0.000 1.031 132 V CA -0.848 61.301 62.300 -0.251 0.000 0.871 132 V CB 1.571 33.164 31.823 -0.383 0.000 0.988 132 V HN 0.551 nan 8.190 nan 0.000 0.432 133 Y N 5.148 125.562 120.300 0.190 0.000 2.352 133 Y HA 0.760 5.310 4.550 0.000 0.000 0.339 133 Y C -0.118 175.903 175.900 0.203 0.000 0.992 133 Y CA -0.673 57.518 58.100 0.152 0.000 1.100 133 Y CB 1.654 40.165 38.460 0.086 0.000 1.192 133 Y HN 0.749 nan 8.280 nan 0.000 0.458 134 Y N -1.147 119.195 120.300 0.070 0.000 2.725 134 Y HA 0.697 5.248 4.550 0.000 0.000 0.333 134 Y C -1.691 174.208 175.900 -0.002 0.000 1.242 134 Y CA -1.522 56.588 58.100 0.015 0.000 1.059 134 Y CB 1.413 39.847 38.460 -0.045 0.000 1.306 134 Y HN 0.484 nan 8.280 nan 0.000 0.454 135 Q N 0.780 120.577 119.800 -0.005 0.000 2.413 135 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 135 Q C -0.583 175.398 176.000 -0.031 0.000 1.099 135 Q CA -1.102 54.636 55.803 -0.108 0.000 0.814 135 Q CB 3.040 31.747 28.738 -0.051 0.000 1.379 135 Q HN 0.785 nan 8.270 nan 0.000 0.436 136 K N 0.011 120.312 120.400 -0.166 0.000 2.323 136 K HA 0.109 4.429 4.320 0.000 0.000 0.197 136 K C 0.625 177.184 176.600 -0.068 0.000 1.043 136 K CA 0.308 56.517 56.287 -0.131 0.000 0.997 136 K CB 0.713 33.032 32.500 -0.301 0.000 0.807 136 K HN 0.323 nan 8.250 nan 0.000 0.497 137 S N 0.103 115.771 115.700 -0.053 0.000 2.513 137 S HA 0.261 4.731 4.470 0.000 0.000 0.299 137 S C -0.003 174.588 174.600 -0.016 0.000 1.087 137 S CA -0.851 57.331 58.200 -0.029 0.000 1.012 137 S CB 1.038 64.222 63.200 -0.026 0.000 1.044 137 S HN 0.044 nan 8.310 nan 0.000 0.485 138 N N 2.537 121.233 118.700 -0.007 0.000 2.467 138 N HA 0.173 4.913 4.740 0.000 0.000 0.184 138 N C 0.097 175.608 175.510 0.001 0.000 1.106 138 N CA 0.279 53.331 53.050 0.002 0.000 0.892 138 N CB -0.294 38.196 38.487 0.005 0.000 0.969 138 N HN 0.571 nan 8.380 nan 0.000 0.454 139 L N 0.617 121.837 121.223 -0.005 0.000 2.439 139 L HA 0.101 4.441 4.340 0.000 0.000 0.269 139 L C 1.137 178.004 176.870 -0.005 0.000 1.179 139 L CA -0.266 54.571 54.840 -0.005 0.000 0.828 139 L CB 0.419 42.473 42.059 -0.007 0.000 1.106 139 L HN -0.040 nan 8.230 nan 0.000 0.467 140 S N 1.387 117.086 115.700 -0.001 0.000 2.558 140 S HA 0.237 4.708 4.470 0.000 0.000 0.293 140 S C 1.080 175.676 174.600 -0.007 0.000 1.292 140 S CA 0.659 58.858 58.200 -0.001 0.000 1.063 140 S CB 0.115 63.315 63.200 0.000 0.000 0.831 140 S HN 1.014 nan 8.310 nan 0.000 0.499 141 G N 3.305 112.100 108.800 -0.008 0.000 2.176 141 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 141 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 141 G C 0.236 175.114 174.900 -0.037 0.000 0.979 141 G CA 0.231 45.321 45.100 -0.017 0.000 0.641 141 G HN 0.895 nan 8.290 nan 0.000 0.530 142 S N 0.408 116.083 115.700 -0.041 0.000 2.593 142 S HA 0.595 5.065 4.470 0.000 0.000 0.269 142 S C 0.945 175.474 174.600 -0.118 0.000 1.334 142 S CA 0.254 58.419 58.200 -0.058 0.000 1.015 142 S CB 1.301 64.475 63.200 -0.043 0.000 0.912 142 S HN 1.419 nan 8.310 nan 0.000 0.541 143 S N 1.206 116.819 115.700 -0.144 0.000 2.652 143 S HA 0.580 5.051 4.470 0.000 0.000 0.270 143 S C -0.222 174.162 174.600 -0.361 0.000 1.243 143 S CA -0.852 57.168 58.200 -0.301 0.000 0.999 143 S CB 0.188 63.167 63.200 -0.368 0.000 0.973 143 S HN 0.535 nan 8.310 nan 0.000 0.544 144 I N 2.053 122.226 120.570 -0.661 0.000 2.353 144 I HA 0.332 4.502 4.170 0.000 0.000 0.293 144 I C 0.473 175.987 176.117 -1.005 0.000 0.992 144 I CA -0.498 60.353 61.300 -0.748 0.000 1.268 144 I CB 0.742 38.203 38.000 -0.899 0.000 1.387 144 I HN 0.624 nan 8.210 nan 0.000 0.478 145 H N 4.865 123.425 119.070 -0.850 0.000 2.616 145 H HA 0.450 5.006 4.556 0.000 0.000 0.353 145 H C -0.954 173.982 175.328 -0.653 0.000 1.170 145 H CA -0.682 54.864 56.048 -0.837 0.000 1.212 145 H CB 2.562 31.655 29.762 -1.114 0.000 1.653 145 H HN 0.548 nan 8.280 nan 0.000 0.537 146 E N 1.913 121.991 120.200 -0.205 0.000 2.234 146 E HA 0.215 4.565 4.350 0.000 0.000 0.266 146 E C -1.641 175.047 176.600 0.146 0.000 0.877 146 E CA -0.624 55.693 56.400 -0.138 0.000 0.758 146 E CB 1.669 31.299 29.700 -0.117 0.000 1.170 146 E HN 0.418 nan 8.360 nan 0.000 0.415 147 Y N 2.150 122.487 120.300 0.062 0.000 2.387 147 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 147 Y C -0.508 175.534 175.900 0.236 0.000 1.067 147 Y CA -0.491 57.704 58.100 0.158 0.000 1.114 147 Y CB 1.876 40.364 38.460 0.046 0.000 1.208 147 Y HN 0.276 nan 8.280 nan 0.000 0.458 148 V N 3.816 123.865 119.914 0.225 0.000 2.448 148 V HA 0.192 4.312 4.120 0.000 0.000 0.295 148 V C -1.367 174.761 176.094 0.056 0.000 1.025 148 V CA -1.094 61.271 62.300 0.109 0.000 0.859 148 V CB 1.529 33.313 31.823 -0.065 0.000 0.988 148 V HN 0.776 nan 8.190 nan 0.000 0.431 149 W N 4.054 125.089 121.300 -0.442 0.000 2.318 149 W HA 0.633 5.293 4.660 0.000 0.000 0.315 149 W C -0.054 176.144 176.519 -0.536 0.000 1.033 149 W CA -0.158 56.684 57.345 -0.838 0.000 1.275 149 W CB 1.738 30.339 29.460 -1.431 0.000 1.250 149 W HN 0.475 nan 8.180 nan 0.000 0.421 150 S N 4.316 119.420 115.700 -0.994 0.000 2.389 150 S HA 0.445 4.915 4.470 0.000 0.000 0.201 150 S C 0.599 174.419 174.600 -1.299 0.000 1.422 150 S CA -0.057 57.562 58.200 -0.968 0.000 1.216 150 S CB 0.960 63.852 63.200 -0.513 0.000 1.130 150 S HN 1.094 nan 8.310 nan 0.000 0.465 151 G N 2.784 110.274 108.800 -2.183 0.000 2.328 151 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 151 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 151 G C 0.014 174.236 174.900 -1.130 0.000 1.014 151 G CA 0.999 45.267 45.100 -1.386 0.000 0.620 151 G HN 0.830 nan 8.290 nan 0.000 0.530 152 K N -1.798 117.777 120.400 -1.375 0.000 2.579 152 K HA 0.510 4.830 4.320 0.000 0.000 0.284 152 K C -1.317 174.882 176.600 -0.669 0.000 0.990 152 K CA -1.377 54.502 56.287 -0.680 0.000 0.880 152 K CB 0.623 32.966 32.500 -0.262 0.000 1.488 152 K HN 0.106 nan 8.250 nan 0.000 0.425 153 W N 1.922 123.260 121.300 0.064 0.000 2.316 153 W HA 0.364 5.024 4.660 0.000 0.000 0.311 153 W C -0.061 176.501 176.519 0.070 0.000 1.217 153 W CA 0.281 57.745 57.345 0.198 0.000 1.199 153 W CB 1.779 31.477 29.460 0.397 0.000 1.202 153 W HN 0.675 nan 8.180 nan 0.000 0.528 154 T N -0.062 114.574 114.554 0.136 0.000 2.900 154 T HA 0.743 5.093 4.350 0.000 0.000 0.303 154 T C -0.357 173.935 174.700 -0.680 0.000 1.142 154 T CA -1.190 60.821 62.100 -0.149 0.000 1.007 154 T CB 1.365 70.157 68.868 -0.125 0.000 1.156 154 T HN 0.569 nan 8.240 nan 0.000 0.490 155 A N 0.959 123.376 122.820 -0.671 0.000 2.477 155 A HA 0.674 4.995 4.320 0.000 0.000 0.246 155 A C 0.924 178.317 177.584 -0.318 0.000 1.078 155 A CA 0.239 51.865 52.037 -0.685 0.000 0.770 155 A CB -0.388 18.502 19.000 -0.184 0.000 1.011 155 A HN 1.314 nan 8.150 nan 0.000 0.494 156 G N 0.049 108.717 108.800 -0.219 0.000 2.940 156 G HA2 0.639 4.600 3.960 0.000 0.000 0.164 156 G HA3 0.639 4.600 3.960 0.000 0.000 0.164 156 G C 0.359 175.263 174.900 0.007 0.000 1.326 156 G CA 0.029 45.094 45.100 -0.059 0.000 1.020 156 G HN 1.363 nan 8.290 nan 0.000 0.586 157 A N -0.763 122.104 122.820 0.078 0.000 2.259 157 A HA 0.662 4.982 4.320 0.000 0.000 0.278 157 A C 0.428 177.879 177.584 -0.222 0.000 1.107 157 A CA 0.500 52.573 52.037 0.059 0.000 0.828 157 A CB 0.486 19.648 19.000 0.268 0.000 1.111 157 A HN 1.751 nan 8.150 nan 0.000 0.498 158 S N -0.546 114.964 115.700 -0.317 0.000 2.538 158 S HA 0.856 5.326 4.470 0.000 0.000 0.288 158 S C -0.748 173.565 174.600 -0.479 0.000 1.108 158 S CA -0.576 57.194 58.200 -0.716 0.000 0.971 158 S CB 0.973 63.616 63.200 -0.927 0.000 1.041 158 S HN 1.589 nan 8.310 nan 0.000 0.483 159 F N -0.728 118.877 119.950 -0.576 0.000 2.713 159 F HA 0.940 5.467 4.527 0.000 0.000 0.311 159 F C 0.190 175.601 175.800 -0.647 0.000 1.141 159 F CA -0.147 57.503 58.000 -0.583 0.000 0.939 159 F CB 0.698 39.209 39.000 -0.815 0.000 1.325 159 F HN 1.376 nan 8.300 nan 0.000 0.453 160 G N 0.459 109.089 108.800 -0.283 0.000 2.795 160 G HA2 0.358 4.318 3.960 0.000 0.000 0.664 160 G HA3 0.358 4.318 3.960 0.000 0.000 0.664 160 G C -0.959 173.805 174.900 -0.228 0.000 1.381 160 G CA -0.415 44.495 45.100 -0.318 0.000 0.853 160 G HN 1.791 nan 8.290 nan 0.000 0.545 161 S N -0.319 115.307 115.700 -0.122 0.000 2.737 161 S HA 0.754 5.224 4.470 0.000 0.000 0.269 161 S C 0.038 174.649 174.600 0.017 0.000 1.150 161 S CA 0.885 59.051 58.200 -0.056 0.000 1.077 161 S CB 0.691 63.883 63.200 -0.014 0.000 1.075 161 S HN 2.079 nan 8.310 nan 0.000 0.476 162 T N 1.846 116.394 114.554 -0.011 0.000 2.950 162 T HA 0.851 5.201 4.350 0.000 0.000 0.288 162 T C 0.506 175.235 174.700 0.049 0.000 1.035 162 T CA -0.507 61.633 62.100 0.068 0.000 1.028 162 T CB 1.357 70.242 68.868 0.028 0.000 1.109 162 T HN 0.957 nan 8.240 nan 0.000 0.514 163 A N 2.625 125.485 122.820 0.068 0.000 2.520 163 A HA 0.472 4.792 4.320 0.000 0.000 0.235 163 A C -2.101 175.506 177.584 0.039 0.000 1.065 163 A CA -1.128 50.933 52.037 0.041 0.000 0.764 163 A CB -0.876 18.147 19.000 0.039 0.000 1.002 163 A HN 0.779 nan 8.150 nan 0.000 0.502 164 P HA 0.169 nan 4.420 nan 0.000 0.267 164 P C 0.712 178.039 177.300 0.045 0.000 1.209 164 P CA 1.535 64.651 63.100 0.027 0.000 0.763 164 P CB 0.371 32.083 31.700 0.020 0.000 0.816 165 G N 2.075 110.902 108.800 0.046 0.000 2.305 165 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 165 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 165 G C 0.416 175.376 174.900 0.101 0.000 1.036 165 G CA 0.358 45.499 45.100 0.069 0.000 0.887 165 G HN 0.792 nan 8.290 nan 0.000 0.505 166 T N -0.028 114.582 114.554 0.094 0.000 2.946 166 T HA 0.461 4.811 4.350 0.000 0.000 0.312 166 T C 1.513 176.313 174.700 0.167 0.000 1.066 166 T CA 0.971 63.149 62.100 0.130 0.000 1.138 166 T CB 0.301 69.257 68.868 0.146 0.000 1.014 166 T HN 1.501 nan 8.240 nan 0.000 0.544 167 G N 3.442 112.363 108.800 0.202 0.000 2.554 167 G HA2 0.478 4.438 3.960 0.000 0.000 0.238 167 G HA3 0.478 4.438 3.960 0.000 0.000 0.238 167 G C -0.559 174.488 174.900 0.245 0.000 1.259 167 G CA -0.448 44.798 45.100 0.243 0.000 0.843 167 G HN 0.862 nan 8.290 nan 0.000 0.582 168 I N 0.630 121.354 120.570 0.258 0.000 2.571 168 I HA 0.470 4.640 4.170 0.000 0.000 0.289 168 I C 0.363 176.659 176.117 0.297 0.000 1.115 168 I CA -0.765 60.694 61.300 0.266 0.000 1.045 168 I CB 2.492 40.622 38.000 0.216 0.000 1.238 168 I HN 0.653 nan 8.210 nan 0.000 0.424 169 G N 3.974 112.975 108.800 0.335 0.000 2.452 169 G HA2 0.844 4.804 3.960 0.000 0.000 0.324 169 G HA3 0.844 4.804 3.960 0.000 0.000 0.324 169 G C -1.363 173.744 174.900 0.346 0.000 1.214 169 G CA -0.642 44.681 45.100 0.372 0.000 0.947 169 G HN 0.785 nan 8.290 nan 0.000 0.478 170 A N 0.875 123.894 122.820 0.332 0.000 2.408 170 A HA 0.841 5.162 4.320 0.000 0.000 0.295 170 A C -0.571 177.212 177.584 0.333 0.000 1.040 170 A CA -0.566 51.628 52.037 0.262 0.000 0.707 170 A CB 2.133 21.260 19.000 0.212 0.000 1.235 170 A HN 1.094 nan 8.150 nan 0.000 0.418 171 T N 0.756 115.497 114.554 0.312 0.000 2.956 171 T HA 0.638 4.988 4.350 0.000 0.000 0.312 171 T C -0.801 174.051 174.700 0.252 0.000 1.151 171 T CA 0.337 62.624 62.100 0.313 0.000 1.024 171 T CB 1.215 70.279 68.868 0.327 0.000 1.140 171 T HN 1.793 nan 8.240 nan 0.000 0.473 172 A N 4.540 127.513 122.820 0.256 0.000 2.316 172 A HA 0.505 4.825 4.320 0.000 0.000 0.311 172 A C 1.424 179.083 177.584 0.125 0.000 1.339 172 A CA -0.659 51.480 52.037 0.170 0.000 0.960 172 A CB -0.677 18.473 19.000 0.250 0.000 1.152 172 A HN 0.974 nan 8.150 nan 0.000 0.547 173 I N 0.445 121.050 120.570 0.058 0.000 3.251 173 I HA 0.419 4.589 4.170 0.000 0.000 0.277 173 I C 0.732 176.852 176.117 0.006 0.000 1.268 173 I CA 0.584 61.905 61.300 0.036 0.000 1.449 173 I CB 0.036 38.033 38.000 -0.005 0.000 1.083 173 I HN 0.496 nan 8.210 nan 0.000 0.464 174 G N 0.658 109.437 108.800 -0.036 0.000 2.548 174 G HA2 0.442 4.402 3.960 0.000 0.000 0.301 174 G HA3 0.442 4.402 3.960 0.000 0.000 0.301 174 G C -3.242 171.550 174.900 -0.179 0.000 1.349 174 G CA -1.011 44.057 45.100 -0.052 0.000 0.792 174 G HN -0.173 nan 8.290 nan 0.000 0.481 175 P HA 0.294 nan 4.420 nan 0.000 0.264 175 P C 0.901 177.775 177.300 -0.711 0.000 1.229 175 P CA 1.590 64.474 63.100 -0.360 0.000 0.780 175 P CB 0.695 32.373 31.700 -0.038 0.000 0.808 176 G N 2.859 110.587 108.800 -1.787 0.000 2.203 176 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 176 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 176 G C 0.238 174.759 174.900 -0.632 0.000 1.012 176 G CA -0.157 44.070 45.100 -1.455 0.000 0.749 176 G HN 0.650 nan 8.290 nan 0.000 0.512 177 R N -0.174 120.017 120.500 -0.516 0.000 2.320 177 R HA 0.652 4.992 4.340 0.000 0.000 0.319 177 R C -0.072 176.126 176.300 -0.169 0.000 0.969 177 R CA -0.689 55.277 56.100 -0.223 0.000 0.857 177 R CB 0.405 30.607 30.300 -0.163 0.000 1.160 177 R HN 0.226 nan 8.270 nan 0.000 0.491 178 L N 4.001 125.156 121.223 -0.115 0.000 2.346 178 L HA 0.674 5.014 4.340 0.000 0.000 0.274 178 L C -0.156 176.712 176.870 -0.003 0.000 1.007 178 L CA -1.257 53.574 54.840 -0.016 0.000 0.818 178 L CB 1.796 43.886 42.059 0.052 0.000 1.284 178 L HN 0.390 nan 8.230 nan 0.000 0.424 179 R N 3.623 124.148 120.500 0.042 0.000 2.532 179 R HA 0.618 4.958 4.340 0.000 0.000 0.297 179 R C -1.220 174.997 176.300 -0.140 0.000 0.984 179 R CA -0.704 55.351 56.100 -0.076 0.000 0.884 179 R CB 2.436 32.744 30.300 0.013 0.000 1.182 179 R HN 0.419 nan 8.270 nan 0.000 0.442 180 I N 3.955 124.336 120.570 -0.315 0.000 2.465 180 I HA 0.402 4.572 4.170 0.000 0.000 0.291 180 I C -0.572 175.322 176.117 -0.372 0.000 1.014 180 I CA -1.052 60.109 61.300 -0.231 0.000 1.093 180 I CB 1.265 39.164 38.000 -0.169 0.000 1.267 180 I HN 0.438 nan 8.210 nan 0.000 0.431 181 Y N 6.591 127.004 120.300 0.188 0.000 2.393 181 Y HA 0.628 5.178 4.550 0.000 0.000 0.341 181 Y C -0.132 175.906 175.900 0.230 0.000 0.988 181 Y CA -0.711 57.478 58.100 0.148 0.000 1.078 181 Y CB 1.789 40.301 38.460 0.086 0.000 1.203 181 Y HN 0.551 nan 8.280 nan 0.000 0.453 182 Y N -0.859 119.529 120.300 0.146 0.000 2.725 182 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 182 Y C -1.546 174.366 175.900 0.021 0.000 1.242 182 Y CA -1.599 56.549 58.100 0.080 0.000 1.059 182 Y CB 1.537 40.020 38.460 0.039 0.000 1.306 182 Y HN 0.510 nan 8.280 nan 0.000 0.454 183 Q N 1.961 121.813 119.800 0.088 0.000 2.307 183 Q HA 0.770 5.110 4.340 0.000 0.000 0.262 183 Q C -0.710 175.330 176.000 0.067 0.000 0.961 183 Q CA -0.724 55.047 55.803 -0.053 0.000 0.882 183 Q CB 1.699 30.421 28.738 -0.028 0.000 1.264 183 Q HN 0.993 nan 8.270 nan 0.000 0.446 184 A N 2.011 124.799 122.820 -0.053 0.000 2.259 184 A HA 0.243 4.563 4.320 0.000 0.000 0.278 184 A C 1.130 178.720 177.584 0.011 0.000 1.107 184 A CA 0.207 52.271 52.037 0.045 0.000 0.828 184 A CB 0.206 19.188 19.000 -0.030 0.000 1.111 184 A HN 0.963 nan 8.150 nan 0.000 0.498 185 T N -1.680 112.886 114.554 0.019 0.000 2.881 185 T HA -0.149 4.201 4.350 0.000 0.000 0.270 185 T C 0.731 175.417 174.700 -0.023 0.000 1.068 185 T CA 1.593 63.693 62.100 0.001 0.000 1.131 185 T CB -0.472 68.397 68.868 0.003 0.000 0.871 185 T HN 0.739 nan 8.240 nan 0.000 0.479 186 D N 1.144 121.519 120.400 -0.041 0.000 2.319 186 D HA 0.031 4.672 4.640 0.000 0.000 0.230 186 D C 0.485 176.734 176.300 -0.086 0.000 1.094 186 D CA -0.212 53.752 54.000 -0.059 0.000 0.856 186 D CB -0.795 39.966 40.800 -0.065 0.000 0.915 186 D HN 0.316 nan 8.370 nan 0.000 0.517 187 N N -0.313 118.333 118.700 -0.090 0.000 2.909 187 N HA -0.176 4.564 4.740 0.000 0.000 0.242 187 N C -0.600 174.790 175.510 -0.201 0.000 0.975 187 N CA 0.683 53.661 53.050 -0.120 0.000 0.921 187 N CB -1.199 37.229 38.487 -0.098 0.000 1.112 187 N HN 0.493 nan 8.380 nan 0.000 0.581 188 K N 1.055 121.323 120.400 -0.219 0.000 2.298 188 K HA 0.215 4.535 4.320 0.000 0.000 0.280 188 K C 0.814 177.179 176.600 -0.392 0.000 1.032 188 K CA -0.381 55.714 56.287 -0.320 0.000 0.958 188 K CB 0.979 33.301 32.500 -0.297 0.000 0.978 188 K HN 0.018 nan 8.250 nan 0.000 0.472 189 I N 4.221 124.476 120.570 -0.526 0.000 2.556 189 I HA 0.069 4.239 4.170 0.000 0.000 0.284 189 I C 0.776 176.601 176.117 -0.487 0.000 1.114 189 I CA 0.330 61.330 61.300 -0.501 0.000 1.418 189 I CB -0.047 37.592 38.000 -0.602 0.000 1.394 189 I HN 0.460 nan 8.210 nan 0.000 0.552 190 R N 4.374 124.545 120.500 -0.549 0.000 2.930 190 R HA 0.585 4.925 4.340 0.000 0.000 0.257 190 R C -0.583 175.489 176.300 -0.381 0.000 1.107 190 R CA -0.922 54.864 56.100 -0.523 0.000 0.999 190 R CB 1.836 31.750 30.300 -0.643 0.000 1.209 190 R HN 0.609 nan 8.270 nan 0.000 0.486 191 E N 0.668 120.767 120.200 -0.169 0.000 2.246 191 E HA 0.296 4.646 4.350 0.000 0.000 0.266 191 E C -1.423 175.160 176.600 -0.029 0.000 0.880 191 E CA -0.492 55.810 56.400 -0.164 0.000 0.762 191 E CB 1.410 31.087 29.700 -0.039 0.000 1.180 191 E HN 0.461 nan 8.360 nan 0.000 0.416 192 H N 1.890 120.841 119.070 -0.199 0.000 2.495 192 H HA 0.509 5.065 4.556 0.000 0.000 0.348 192 H C -1.195 174.014 175.328 -0.198 0.000 1.113 192 H CA -0.278 55.627 56.048 -0.238 0.000 1.195 192 H CB 1.016 30.446 29.762 -0.552 0.000 1.521 192 H HN 0.481 nan 8.280 nan 0.000 0.509 193 C N 4.290 123.314 119.300 -0.459 0.000 2.563 193 C HA 0.361 4.821 4.460 0.000 0.000 0.314 193 C C -1.084 173.525 174.990 -0.636 0.000 1.199 193 C CA -1.072 57.595 59.018 -0.585 0.000 1.564 193 C CB 0.857 27.883 27.740 -1.190 0.000 2.173 193 C HN 0.794 nan 8.230 nan 0.000 0.485 194 W N 2.971 123.771 121.300 -0.833 0.000 2.715 194 W HA 0.358 5.018 4.660 0.000 0.000 0.331 194 W C -0.913 175.320 176.519 -0.476 0.000 1.031 194 W CA -0.154 56.652 57.345 -0.899 0.000 1.237 194 W CB 1.672 30.188 29.460 -1.575 0.000 1.378 194 W HN 0.768 nan 8.180 nan 0.000 0.454 195 D N 1.732 121.881 120.400 -0.419 0.000 2.463 195 D HA -0.025 4.615 4.640 0.000 0.000 0.237 195 D C 1.648 177.769 176.300 -0.299 0.000 1.013 195 D CA 1.534 55.394 54.000 -0.234 0.000 0.910 195 D CB 0.797 41.521 40.800 -0.127 0.000 1.080 195 D HN 0.411 nan 8.370 nan 0.000 0.498 196 S N -0.409 114.900 115.700 -0.652 0.000 4.428 196 S HA 0.003 4.474 4.470 0.000 0.000 0.199 196 S C 0.644 174.929 174.600 -0.525 0.000 1.156 196 S CA -0.287 57.678 58.200 -0.392 0.000 1.134 196 S CB 0.256 63.298 63.200 -0.263 0.000 1.531 196 S HN 0.105 nan 8.310 nan 0.000 0.551 197 N N 1.711 119.868 118.700 -0.905 0.000 2.217 197 N HA 0.265 5.005 4.740 0.000 0.000 0.239 197 N C -0.502 174.404 175.510 -1.007 0.000 1.330 197 N CA 0.482 53.090 53.050 -0.736 0.000 0.838 197 N CB 1.211 39.545 38.487 -0.256 0.000 1.287 197 N HN 0.654 nan 8.380 nan 0.000 0.498 198 S N -1.332 113.394 115.700 -1.622 0.000 2.552 198 S HA 0.502 4.972 4.470 0.000 0.000 0.272 198 S C -1.708 172.488 174.600 -0.673 0.000 1.150 198 S CA -0.986 56.718 58.200 -0.827 0.000 0.849 198 S CB 0.626 63.642 63.200 -0.307 0.000 1.113 198 S HN 0.218 nan 8.310 nan 0.000 0.458 199 W N 2.035 123.361 121.300 0.043 0.000 2.261 199 W HA 0.632 5.292 4.660 0.000 0.000 0.323 199 W C -0.145 176.282 176.519 -0.153 0.000 1.243 199 W CA 0.096 57.431 57.345 -0.017 0.000 1.210 199 W CB 0.824 30.354 29.460 0.117 0.000 1.149 199 W HN 0.793 nan 8.180 nan 0.000 0.562 200 Y N -0.532 119.615 120.300 -0.255 0.000 2.597 200 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 200 Y C -1.087 174.523 175.900 -0.484 0.000 1.097 200 Y CA -2.063 55.854 58.100 -0.305 0.000 1.037 200 Y CB 0.217 38.559 38.460 -0.196 0.000 1.305 200 Y HN 0.042 nan 8.280 nan 0.000 0.463 201 V N 3.304 123.159 119.914 -0.098 0.000 2.470 201 V HA 0.441 4.561 4.120 0.000 0.000 0.276 201 V C 0.961 177.081 176.094 0.043 0.000 1.040 201 V CA 0.392 62.670 62.300 -0.036 0.000 1.008 201 V CB 0.317 32.204 31.823 0.106 0.000 0.990 201 V HN 1.044 nan 8.190 nan 0.000 0.477 202 G N 3.401 112.164 108.800 -0.062 0.000 2.599 202 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 202 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 202 G C 1.037 175.990 174.900 0.088 0.000 1.200 202 G CA 0.003 45.124 45.100 0.034 0.000 0.896 202 G HN 0.954 nan 8.290 nan 0.000 0.536 203 G N -0.868 108.025 108.800 0.155 0.000 2.813 203 G HA2 0.101 4.061 3.960 0.000 0.000 0.209 203 G HA3 0.101 4.061 3.960 0.000 0.000 0.209 203 G C 0.357 175.280 174.900 0.039 0.000 1.150 203 G CA -0.286 44.888 45.100 0.122 0.000 0.785 203 G HN 0.393 nan 8.290 nan 0.000 0.535 204 F N 2.015 121.862 119.950 -0.171 0.000 2.443 204 F HA 0.584 5.112 4.527 0.000 0.000 0.353 204 F C 0.085 175.666 175.800 -0.365 0.000 1.101 204 F CA -0.914 56.779 58.000 -0.511 0.000 1.226 204 F CB 1.443 39.876 39.000 -0.944 0.000 1.140 204 F HN -0.057 nan 8.300 nan 0.000 0.557 205 S N 4.276 119.073 115.700 -1.506 0.000 2.533 205 S HA 0.854 5.324 4.470 0.000 0.000 0.271 205 S C -1.595 172.277 174.600 -1.213 0.000 1.143 205 S CA -0.115 57.395 58.200 -1.150 0.000 0.891 205 S CB 1.018 63.886 63.200 -0.553 0.000 1.105 205 S HN 1.301 nan 8.310 nan 0.000 0.468 206 A N 2.484 124.731 122.820 -0.955 0.000 2.517 206 A HA 0.721 5.041 4.320 0.000 0.000 0.297 206 A C -0.218 177.046 177.584 -0.534 0.000 1.050 206 A CA -0.389 51.260 52.037 -0.646 0.000 0.694 206 A CB 1.366 20.006 19.000 -0.599 0.000 1.277 206 A HN 1.612 nan 8.150 nan 0.000 0.400 207 S N 1.249 116.742 115.700 -0.346 0.000 2.549 207 S HA 0.660 5.130 4.470 0.000 0.000 0.283 207 S C 0.209 174.614 174.600 -0.325 0.000 1.320 207 S CA 0.322 58.351 58.200 -0.286 0.000 1.058 207 S CB 0.971 64.065 63.200 -0.177 0.000 0.882 207 S HN 2.233 nan 8.310 nan 0.000 0.498 208 A N 2.913 125.537 122.820 -0.325 0.000 2.556 208 A HA 0.752 5.073 4.320 0.000 0.000 0.294 208 A C 0.042 177.537 177.584 -0.149 0.000 1.091 208 A CA -0.936 50.925 52.037 -0.292 0.000 0.704 208 A CB 1.078 19.732 19.000 -0.576 0.000 1.300 208 A HN 0.855 nan 8.150 nan 0.000 0.406 209 S N 0.794 116.460 115.700 -0.057 0.000 2.558 209 S HA 0.383 4.854 4.470 0.000 0.000 0.288 209 S C 0.830 175.416 174.600 -0.023 0.000 1.318 209 S CA 0.271 58.462 58.200 -0.015 0.000 1.056 209 S CB 0.487 63.712 63.200 0.041 0.000 0.853 209 S HN 1.598 nan 8.310 nan 0.000 0.505 210 A N 2.186 124.995 122.820 -0.019 0.000 2.540 210 A HA 0.475 4.795 4.320 0.000 0.000 0.239 210 A C 1.464 179.054 177.584 0.010 0.000 1.061 210 A CA 0.203 52.233 52.037 -0.012 0.000 0.758 210 A CB -0.936 18.058 19.000 -0.009 0.000 0.991 210 A HN 1.948 nan 8.150 nan 0.000 0.502 211 G N 0.922 109.736 108.800 0.024 0.000 2.147 211 G HA2 -0.027 3.933 3.960 0.000 0.000 0.244 211 G HA3 -0.027 3.933 3.960 0.000 0.000 0.244 211 G C 0.319 175.261 174.900 0.069 0.000 1.005 211 G CA 0.373 45.502 45.100 0.049 0.000 0.713 211 G HN 2.245 nan 8.290 nan 0.000 0.515 212 V N -1.472 118.493 119.914 0.085 0.000 2.843 212 V HA 0.734 4.854 4.120 0.000 0.000 0.305 212 V C 1.007 177.224 176.094 0.206 0.000 1.065 212 V CA 0.087 62.477 62.300 0.150 0.000 1.116 212 V CB 1.571 33.520 31.823 0.210 0.000 0.968 212 V HN 0.980 nan 8.190 nan 0.000 0.487 213 S N 3.554 119.401 115.700 0.246 0.000 2.537 213 S HA 0.690 5.160 4.470 0.000 0.000 0.275 213 S C -0.498 174.324 174.600 0.371 0.000 1.272 213 S CA -0.648 57.761 58.200 0.349 0.000 1.050 213 S CB -0.037 63.398 63.200 0.392 0.000 0.961 213 S HN 0.641 nan 8.310 nan 0.000 0.496 214 I N 3.095 123.889 120.570 0.374 0.000 2.545 214 I HA 0.689 4.859 4.170 0.000 0.000 0.292 214 I C -0.153 176.198 176.117 0.390 0.000 1.040 214 I CA -0.724 60.810 61.300 0.390 0.000 1.068 214 I CB 2.041 40.241 38.000 0.334 0.000 1.251 214 I HN 0.740 nan 8.210 nan 0.000 0.424 215 A N 4.313 127.385 122.820 0.420 0.000 2.515 215 A HA 1.007 5.327 4.320 0.000 0.000 0.296 215 A C -1.390 176.444 177.584 0.417 0.000 1.094 215 A CA -0.597 51.697 52.037 0.428 0.000 0.718 215 A CB 2.025 21.294 19.000 0.448 0.000 1.307 215 A HN 0.868 nan 8.150 nan 0.000 0.408 216 A N 0.566 123.626 122.820 0.400 0.000 2.520 216 A HA 0.780 5.100 4.320 0.000 0.000 0.298 216 A C -0.705 177.107 177.584 0.381 0.000 1.051 216 A CA -0.160 52.068 52.037 0.318 0.000 0.690 216 A CB 0.764 19.934 19.000 0.284 0.000 1.281 216 A HN 1.981 nan 8.150 nan 0.000 0.402 217 I N -0.974 119.821 120.570 0.374 0.000 3.145 217 I HA 0.961 5.131 4.170 0.000 0.000 0.313 217 I C -0.304 176.032 176.117 0.365 0.000 1.122 217 I CA -0.817 60.734 61.300 0.418 0.000 0.987 217 I CB 2.501 40.807 38.000 0.510 0.000 1.236 217 I HN 0.867 nan 8.210 nan 0.000 0.453 218 S N 1.092 117.032 115.700 0.401 0.000 2.565 218 S HA 0.828 5.298 4.470 0.000 0.000 0.269 218 S C -1.716 173.153 174.600 0.449 0.000 1.153 218 S CA -0.691 57.673 58.200 0.272 0.000 0.835 218 S CB 1.372 64.652 63.200 0.134 0.000 1.122 218 S HN 1.267 nan 8.310 nan 0.000 0.462 219 W N -0.379 120.985 121.300 0.106 0.000 3.248 219 W HA 0.771 5.431 4.660 0.000 0.000 0.311 219 W C -0.007 176.557 176.519 0.075 0.000 1.258 219 W CA -0.143 57.263 57.345 0.101 0.000 1.191 219 W CB 0.335 29.855 29.460 0.100 0.000 1.389 219 W HN 1.910 nan 8.180 nan 0.000 0.561 220 G N 0.809 109.758 108.800 0.247 0.000 2.796 220 G HA2 0.070 4.030 3.960 0.000 0.000 0.571 220 G HA3 0.070 4.030 3.960 0.000 0.000 0.571 220 G C 0.530 175.452 174.900 0.036 0.000 1.370 220 G CA 0.182 45.370 45.100 0.146 0.000 0.856 220 G HN 1.906 nan 8.290 nan 0.000 0.538 221 S N -1.692 114.027 115.700 0.031 0.000 2.558 221 S HA 0.111 4.582 4.470 0.000 0.000 0.217 221 S C 2.086 176.671 174.600 -0.025 0.000 0.975 221 S CA 1.598 59.804 58.200 0.011 0.000 0.912 221 S CB 0.090 63.306 63.200 0.027 0.000 0.776 221 S HN 1.052 nan 8.310 nan 0.000 0.526 222 T N 3.648 118.162 114.554 -0.065 0.000 2.652 222 T HA 0.016 4.366 4.350 0.000 0.000 0.267 222 T C -1.054 173.611 174.700 -0.058 0.000 1.039 222 T CA 1.267 63.314 62.100 -0.089 0.000 1.153 222 T CB -1.218 67.556 68.868 -0.156 0.000 0.863 222 T HN 0.597 nan 8.240 nan 0.000 0.428 223 P HA 0.339 nan 4.420 nan 0.000 0.280 223 P C -0.965 176.189 177.300 -0.243 0.000 1.272 223 P CA -0.575 62.443 63.100 -0.136 0.000 0.819 223 P CB 0.771 32.418 31.700 -0.088 0.000 1.122 224 N N 0.738 119.110 118.700 -0.546 0.000 2.421 224 N HA 0.426 5.166 4.740 0.000 0.000 0.285 224 N C -0.280 174.806 175.510 -0.706 0.000 1.027 224 N CA -0.276 52.259 53.050 -0.858 0.000 0.918 224 N CB 1.431 38.847 38.487 -1.784 0.000 1.152 224 N HN 0.357 nan 8.380 nan 0.000 0.485 225 I N 1.532 121.827 120.570 -0.459 0.000 2.608 225 I HA 0.437 4.607 4.170 0.000 0.000 0.295 225 I C -0.234 175.775 176.117 -0.180 0.000 1.049 225 I CA -0.878 60.277 61.300 -0.242 0.000 1.063 225 I CB 1.891 39.790 38.000 -0.169 0.000 1.248 225 I HN 0.111 nan 8.210 nan 0.000 0.424 226 R N 4.422 124.909 120.500 -0.023 0.000 2.575 226 R HA 0.673 5.013 4.340 0.000 0.000 0.293 226 R C -1.395 174.739 176.300 -0.276 0.000 0.983 226 R CA -0.881 55.151 56.100 -0.115 0.000 0.887 226 R CB 2.356 32.671 30.300 0.025 0.000 1.184 226 R HN 0.344 nan 8.270 nan 0.000 0.445 227 V N 4.130 123.771 119.914 -0.454 0.000 2.448 227 V HA 0.475 4.595 4.120 0.000 0.000 0.295 227 V C -1.034 174.791 176.094 -0.450 0.000 1.025 227 V CA -0.833 61.215 62.300 -0.421 0.000 0.859 227 V CB 1.441 32.887 31.823 -0.628 0.000 0.988 227 V HN 0.541 nan 8.190 nan 0.000 0.431 228 Y N 3.423 123.807 120.300 0.139 0.000 2.393 228 Y HA 0.723 5.273 4.550 0.000 0.000 0.341 228 Y C -0.243 175.838 175.900 0.301 0.000 0.988 228 Y CA -0.757 57.378 58.100 0.058 0.000 1.078 228 Y CB 1.806 40.301 38.460 0.059 0.000 1.203 228 Y HN 0.825 nan 8.280 nan 0.000 0.453 229 W N 1.723 123.155 121.300 0.220 0.000 3.107 229 W HA 0.793 5.453 4.660 0.000 0.000 0.331 229 W C -1.892 174.740 176.519 0.188 0.000 1.204 229 W CA -1.140 56.316 57.345 0.185 0.000 1.184 229 W CB 1.455 30.983 29.460 0.114 0.000 1.421 229 W HN 0.502 nan 8.180 nan 0.000 0.544 230 Q N 2.704 122.723 119.800 0.364 0.000 2.327 230 Q HA 0.298 4.638 4.340 0.000 0.000 0.265 230 Q C -1.642 174.472 176.000 0.191 0.000 0.993 230 Q CA -0.864 55.070 55.803 0.219 0.000 0.885 230 Q CB 2.389 31.195 28.738 0.114 0.000 1.379 230 Q HN 0.531 nan 8.270 nan 0.000 0.408 231 K N 1.621 122.118 120.400 0.161 0.000 2.172 231 K HA 0.539 4.859 4.320 0.000 0.000 0.276 231 K C -0.128 176.496 176.600 0.040 0.000 1.013 231 K CA 0.004 56.340 56.287 0.082 0.000 0.913 231 K CB 1.381 33.934 32.500 0.088 0.000 1.055 231 K HN 0.655 nan 8.250 nan 0.000 0.461 232 G N 2.820 111.614 108.800 -0.010 0.000 2.353 232 G HA2 0.165 4.125 3.960 0.000 0.000 0.239 232 G HA3 0.165 4.125 3.960 0.000 0.000 0.239 232 G C -0.104 174.807 174.900 0.018 0.000 1.295 232 G CA -0.034 45.064 45.100 -0.004 0.000 0.884 232 G HN 0.798 nan 8.290 nan 0.000 0.537 233 R N -0.497 120.018 120.500 0.026 0.000 3.989 233 R HA -0.162 4.179 4.340 0.000 0.000 0.377 233 R C 0.403 176.713 176.300 0.018 0.000 1.158 233 R CA 1.734 57.847 56.100 0.023 0.000 1.035 233 R CB -1.963 28.354 30.300 0.029 0.000 1.557 233 R HN 0.824 nan 8.270 nan 0.000 0.551 234 E N -0.186 120.026 120.200 0.020 0.000 2.281 234 E HA 0.341 4.691 4.350 0.000 0.000 0.257 234 E C -0.381 176.201 176.600 -0.030 0.000 0.971 234 E CA -1.103 55.312 56.400 0.025 0.000 0.839 234 E CB 0.851 30.603 29.700 0.087 0.000 1.238 234 E HN 0.063 nan 8.360 nan 0.000 0.412 235 E N 0.880 121.030 120.200 -0.082 0.000 2.349 235 E HA 0.134 4.484 4.350 0.000 0.000 0.262 235 E C -0.365 176.045 176.600 -0.317 0.000 1.088 235 E CA -0.572 55.681 56.400 -0.244 0.000 0.899 235 E CB 0.852 30.335 29.700 -0.362 0.000 1.044 235 E HN 0.205 nan 8.360 nan 0.000 0.420 236 L N 2.331 123.284 121.223 -0.450 0.000 2.416 236 L HA 0.101 4.441 4.340 0.000 0.000 0.272 236 L C -1.087 175.361 176.870 -0.703 0.000 1.161 236 L CA 0.267 54.823 54.840 -0.473 0.000 0.845 236 L CB -0.082 41.596 42.059 -0.635 0.000 1.119 236 L HN 0.312 nan 8.230 nan 0.000 0.464 237 Y N 3.091 123.005 120.300 -0.642 0.000 2.487 237 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 237 Y C -0.044 175.308 175.900 -0.913 0.000 1.076 237 Y CA -0.510 57.054 58.100 -0.892 0.000 1.115 237 Y CB 1.569 39.160 38.460 -1.448 0.000 1.235 237 Y HN 0.593 nan 8.280 nan 0.000 0.468 238 E N 1.520 121.360 120.200 -0.600 0.000 2.256 238 E HA 0.735 5.085 4.350 0.000 0.000 0.268 238 E C -1.716 174.684 176.600 -0.333 0.000 0.877 238 E CA -0.905 55.176 56.400 -0.531 0.000 0.757 238 E CB 1.426 30.936 29.700 -0.318 0.000 1.183 238 E HN 0.742 nan 8.360 nan 0.000 0.418 239 A N 2.713 125.404 122.820 -0.214 0.000 2.324 239 A HA 0.821 5.141 4.320 0.000 0.000 0.330 239 A C -0.900 176.773 177.584 0.148 0.000 1.165 239 A CA -0.235 51.884 52.037 0.137 0.000 0.813 239 A CB 1.461 20.643 19.000 0.304 0.000 1.197 239 A HN 0.568 nan 8.150 nan 0.000 0.484 240 A N 1.349 124.314 122.820 0.241 0.000 2.356 240 A HA 0.639 4.959 4.320 0.000 0.000 0.310 240 A C -1.345 176.184 177.584 -0.092 0.000 1.075 240 A CA -0.360 51.706 52.037 0.048 0.000 0.746 240 A CB 0.696 19.690 19.000 -0.010 0.000 1.221 240 A HN 1.151 nan 8.150 nan 0.000 0.443 241 Y N 1.479 121.371 120.300 -0.681 0.000 2.341 241 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 241 Y C 0.693 176.219 175.900 -0.625 0.000 0.965 241 Y CA 0.049 57.545 58.100 -1.006 0.000 1.108 241 Y CB 1.984 39.296 38.460 -1.913 0.000 1.180 241 Y HN 0.703 nan 8.280 nan 0.000 0.458 242 G N 2.169 110.434 108.800 -0.891 0.000 4.867 242 G HA2 0.440 4.400 3.960 0.000 0.000 0.258 242 G HA3 0.440 4.400 3.960 0.000 0.000 0.258 242 G C 0.532 174.975 174.900 -0.763 0.000 0.999 242 G CA 0.083 44.785 45.100 -0.663 0.000 0.797 242 G HN 1.466 nan 8.290 nan 0.000 0.505 243 G N -0.017 107.927 108.800 -1.426 0.000 2.481 243 G HA2 0.022 3.982 3.960 0.000 0.000 0.200 243 G HA3 0.022 3.982 3.960 0.000 0.000 0.200 243 G C 0.461 174.864 174.900 -0.828 0.000 1.012 243 G CA 0.540 45.095 45.100 -0.909 0.000 0.676 243 G HN 1.637 nan 8.290 nan 0.000 0.488 244 S N -0.982 114.232 115.700 -0.809 0.000 2.627 244 S HA 0.703 5.173 4.470 0.000 0.000 0.283 244 S C -1.134 173.265 174.600 -0.335 0.000 1.127 244 S CA -0.873 57.108 58.200 -0.364 0.000 0.863 244 S CB 1.671 64.812 63.200 -0.099 0.000 1.121 244 S HN 0.504 nan 8.310 nan 0.000 0.479 245 W N 2.897 124.292 121.300 0.159 0.000 2.338 245 W HA 0.406 5.066 4.660 0.000 0.000 0.307 245 W C 0.782 177.380 176.519 0.132 0.000 1.167 245 W CA -0.306 57.173 57.345 0.223 0.000 1.208 245 W CB 0.865 30.554 29.460 0.383 0.000 1.228 245 W HN 0.850 nan 8.180 nan 0.000 0.499 246 N N 1.144 120.048 118.700 0.339 0.000 2.294 246 N HA 0.152 4.892 4.740 0.000 0.000 0.248 246 N C -0.236 175.436 175.510 0.270 0.000 1.300 246 N CA -0.302 52.883 53.050 0.226 0.000 0.925 246 N CB -0.064 38.506 38.487 0.139 0.000 1.188 246 N HN 0.188 nan 8.380 nan 0.000 0.512 247 T N 1.707 116.371 114.554 0.183 0.000 2.834 247 T HA 0.240 4.591 4.350 0.000 0.000 0.298 247 T C -2.184 172.627 174.700 0.184 0.000 0.966 247 T CA -0.517 61.685 62.100 0.170 0.000 1.141 247 T CB 0.349 69.286 68.868 0.116 0.000 0.905 247 T HN 0.477 nan 8.240 nan 0.000 0.535 248 P HA 0.357 nan 4.420 nan 0.000 0.267 248 P C 0.007 177.403 177.300 0.160 0.000 1.200 248 P CA -0.123 63.108 63.100 0.218 0.000 0.772 248 P CB 0.535 32.459 31.700 0.374 0.000 0.855 249 G N 0.883 109.711 108.800 0.048 0.000 2.574 249 G HA2 0.411 4.371 3.960 0.000 0.000 0.299 249 G HA3 0.411 4.371 3.960 0.000 0.000 0.299 249 G C -1.392 173.344 174.900 -0.274 0.000 1.298 249 G CA -0.618 44.459 45.100 -0.038 0.000 0.952 249 G HN 0.407 nan 8.290 nan 0.000 0.477 250 Q N -0.334 119.210 119.800 -0.427 0.000 2.327 250 Q HA 0.370 4.710 4.340 0.000 0.000 0.254 250 Q C -0.373 175.271 176.000 -0.593 0.000 0.952 250 Q CA 0.108 55.479 55.803 -0.720 0.000 0.884 250 Q CB 2.022 30.364 28.738 -0.661 0.000 1.224 250 Q HN 0.388 nan 8.270 nan 0.000 0.422 251 I N 3.810 123.892 120.570 -0.813 0.000 2.330 251 I HA 0.304 4.474 4.170 0.000 0.000 0.289 251 I C -0.292 175.144 176.117 -1.135 0.000 1.001 251 I CA -0.245 60.438 61.300 -1.027 0.000 1.193 251 I CB 0.515 37.592 38.000 -1.538 0.000 1.345 251 I HN 0.562 nan 8.210 nan 0.000 0.461 252 K N 3.907 123.877 120.400 -0.717 0.000 2.579 252 K HA 0.539 4.860 4.320 0.000 0.000 0.284 252 K C -1.877 174.774 176.600 0.084 0.000 0.990 252 K CA -0.983 55.112 56.287 -0.320 0.000 0.880 252 K CB 2.376 34.741 32.500 -0.225 0.000 1.488 252 K HN 0.208 nan 8.250 nan 0.000 0.425 253 D N 0.442 121.021 120.400 0.297 0.000 2.549 253 D HA 0.362 5.002 4.640 0.000 0.000 0.251 253 D C 0.470 176.847 176.300 0.128 0.000 1.153 253 D CA -0.472 53.683 54.000 0.257 0.000 0.861 253 D CB 1.996 42.977 40.800 0.303 0.000 1.207 253 D HN 0.658 nan 8.370 nan 0.000 0.543 254 A N 2.804 125.673 122.820 0.081 0.000 2.019 254 A HA -0.143 4.177 4.320 0.000 0.000 0.219 254 A C 1.900 179.509 177.584 0.043 0.000 1.164 254 A CA 1.934 53.999 52.037 0.048 0.000 0.644 254 A CB -0.354 18.668 19.000 0.036 0.000 0.805 254 A HN 0.582 nan 8.150 nan 0.000 0.449 255 S N -1.304 114.425 115.700 0.048 0.000 2.527 255 S HA 0.118 4.588 4.470 0.000 0.000 0.222 255 S C 0.873 175.493 174.600 0.033 0.000 0.985 255 S CA 0.096 58.316 58.200 0.034 0.000 0.921 255 S CB -0.025 63.193 63.200 0.029 0.000 0.772 255 S HN 0.514 nan 8.310 nan 0.000 0.529 256 R N 1.837 122.366 120.500 0.048 0.000 2.687 256 R HA 0.348 4.688 4.340 0.000 0.000 0.264 256 R C -3.108 173.228 176.300 0.060 0.000 1.715 256 R CA -1.513 54.613 56.100 0.043 0.000 1.633 256 R CB 1.299 31.616 30.300 0.029 0.000 1.353 256 R HN 0.323 nan 8.270 nan 0.000 0.653 257 P HA -0.030 nan 4.420 nan 0.000 0.269 257 P C 0.104 177.420 177.300 0.027 0.000 1.209 257 P CA 0.425 63.544 63.100 0.033 0.000 0.776 257 P CB 0.647 32.357 31.700 0.017 0.000 0.876 258 T N -0.323 114.237 114.554 0.011 0.000 3.361 258 T HA -0.126 4.224 4.350 0.000 0.000 0.417 258 T C -1.279 173.426 174.700 0.009 0.000 0.769 258 T CA 0.123 62.219 62.100 -0.006 0.000 2.085 258 T CB -2.030 66.837 68.868 -0.002 0.000 1.689 258 T HN 0.442 nan 8.240 nan 0.000 0.639 259 P HA 0.030 nan 4.420 nan 0.000 0.229 259 P C 0.877 178.266 177.300 0.149 0.000 1.160 259 P CA 0.689 63.833 63.100 0.073 0.000 0.777 259 P CB -0.063 31.698 31.700 0.101 0.000 0.814 260 S N -0.036 115.700 115.700 0.061 0.000 2.592 260 S HA 0.307 4.777 4.470 0.000 0.000 0.271 260 S C 0.308 174.987 174.600 0.130 0.000 1.326 260 S CA -0.700 57.610 58.200 0.185 0.000 1.024 260 S CB 0.316 63.582 63.200 0.109 0.000 0.921 260 S HN -0.056 nan 8.310 nan 0.000 0.527 261 L N 1.604 122.922 121.223 0.158 0.000 2.456 261 L HA 0.439 4.779 4.340 0.000 0.000 0.257 261 L C -2.193 174.752 176.870 0.125 0.000 1.162 261 L CA -2.599 52.326 54.840 0.141 0.000 0.808 261 L CB 0.409 42.599 42.059 0.218 0.000 1.136 261 L HN 0.449 nan 8.230 nan 0.000 0.466 262 P HA 0.003 nan 4.420 nan 0.000 0.267 262 P C -0.737 176.575 177.300 0.020 0.000 1.200 262 P CA 0.202 63.345 63.100 0.071 0.000 0.772 262 P CB 0.283 32.033 31.700 0.082 0.000 0.855 263 D N -1.542 118.797 120.400 -0.102 0.000 2.945 263 D HA -0.121 4.519 4.640 0.000 0.000 0.225 263 D C 0.253 176.241 176.300 -0.520 0.000 1.158 263 D CA 1.375 55.222 54.000 -0.256 0.000 0.805 263 D CB -1.825 38.869 40.800 -0.177 0.000 1.098 263 D HN 0.533 nan 8.370 nan 0.000 0.426 264 T N -3.002 111.283 114.554 -0.448 0.000 2.910 264 T HA 0.736 5.087 4.350 0.000 0.000 0.279 264 T C 0.160 174.446 174.700 -0.691 0.000 0.989 264 T CA -0.740 61.075 62.100 -0.474 0.000 0.968 264 T CB 1.599 70.419 68.868 -0.080 0.000 1.135 264 T HN -0.030 nan 8.240 nan 0.000 0.562 265 F N -0.221 119.809 119.950 0.132 0.000 2.631 265 F HA 0.749 5.276 4.527 0.000 0.000 0.328 265 F C 0.109 176.061 175.800 0.254 0.000 1.067 265 F CA -1.454 56.658 58.000 0.185 0.000 0.969 265 F CB 1.694 40.799 39.000 0.175 0.000 1.332 265 F HN 0.797 nan 8.300 nan 0.000 0.490 266 I N -0.305 120.552 120.570 0.477 0.000 3.108 266 I HA 1.029 5.199 4.170 0.000 0.000 0.312 266 I C -1.287 175.083 176.117 0.422 0.000 1.095 266 I CA -1.071 60.487 61.300 0.430 0.000 1.000 266 I CB 2.225 40.442 38.000 0.362 0.000 1.229 266 I HN 0.651 nan 8.210 nan 0.000 0.454 267 A N 1.954 125.035 122.820 0.434 0.000 2.606 267 A HA 0.954 5.275 4.320 0.000 0.000 0.293 267 A C -1.305 176.554 177.584 0.458 0.000 1.082 267 A CA -0.308 51.986 52.037 0.428 0.000 0.685 267 A CB 1.587 20.827 19.000 0.400 0.000 1.284 267 A HN 1.437 nan 8.150 nan 0.000 0.408 268 A N 1.192 124.264 122.820 0.419 0.000 2.435 268 A HA 0.879 5.199 4.320 0.000 0.000 0.304 268 A C -0.709 177.129 177.584 0.423 0.000 1.064 268 A CA -0.376 51.883 52.037 0.370 0.000 0.727 268 A CB 1.244 20.413 19.000 0.282 0.000 1.284 268 A HN 1.742 nan 8.150 nan 0.000 0.415 269 N N -0.491 118.453 118.700 0.407 0.000 2.697 269 N HA 0.805 5.545 4.740 0.000 0.000 0.272 269 N C -0.957 174.732 175.510 0.298 0.000 1.381 269 N CA 0.049 53.327 53.050 0.381 0.000 0.797 269 N CB 1.740 40.479 38.487 0.421 0.000 1.523 269 N HN 1.244 nan 8.380 nan 0.000 0.518 270 S N -1.909 113.947 115.700 0.261 0.000 2.565 270 S HA 0.797 5.268 4.470 0.000 0.000 0.274 270 S C -1.376 173.308 174.600 0.141 0.000 1.144 270 S CA -0.476 57.817 58.200 0.155 0.000 0.849 270 S CB 0.507 63.789 63.200 0.136 0.000 1.103 270 S HN 1.547 nan 8.310 nan 0.000 0.455 271 S N 0.525 116.250 115.700 0.042 0.000 2.643 271 S HA 0.964 5.434 4.470 0.000 0.000 0.270 271 S C 0.547 175.125 174.600 -0.038 0.000 1.166 271 S CA -0.090 58.144 58.200 0.056 0.000 0.815 271 S CB 0.476 63.739 63.200 0.106 0.000 1.139 271 S HN 2.772 nan 8.310 nan 0.000 0.472 272 G N 1.419 110.220 108.800 0.002 0.000 2.525 272 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 272 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 272 G C -0.275 174.570 174.900 -0.091 0.000 1.238 272 G CA 0.144 45.227 45.100 -0.028 0.000 0.926 272 G HN 1.537 nan 8.290 nan 0.000 0.574 273 N N -0.523 118.114 118.700 -0.105 0.000 2.697 273 N HA 0.463 5.203 4.740 0.000 0.000 0.253 273 N C -1.459 173.997 175.510 -0.090 0.000 1.604 273 N CA -0.420 52.553 53.050 -0.128 0.000 0.772 273 N CB 0.379 38.894 38.487 0.047 0.000 1.267 273 N HN 0.732 nan 8.380 nan 0.000 0.510 274 I N 0.703 121.179 120.570 -0.157 0.000 2.752 274 I HA 0.438 4.608 4.170 0.000 0.000 0.295 274 I C -1.679 174.344 176.117 -0.157 0.000 1.219 274 I CA -0.503 60.548 61.300 -0.413 0.000 1.030 274 I CB 2.109 39.446 38.000 -1.106 0.000 1.259 274 I HN 0.114 nan 8.210 nan 0.000 0.423 275 D N 7.809 128.114 120.400 -0.159 0.000 2.256 275 D HA 0.595 5.235 4.640 0.000 0.000 0.246 275 D C -0.760 175.511 176.300 -0.048 0.000 1.042 275 D CA 0.081 54.053 54.000 -0.047 0.000 0.841 275 D CB 2.289 43.056 40.800 -0.054 0.000 1.223 275 D HN 0.334 nan 8.370 nan 0.000 0.470 276 I N 0.750 121.335 120.570 0.026 0.000 2.582 276 I HA 0.245 4.415 4.170 0.000 0.000 0.292 276 I C -0.288 175.919 176.117 0.149 0.000 1.066 276 I CA -0.559 60.797 61.300 0.094 0.000 1.053 276 I CB 2.163 40.247 38.000 0.140 0.000 1.241 276 I HN 0.045 nan 8.210 nan 0.000 0.421 277 S N 4.098 119.884 115.700 0.143 0.000 2.500 277 S HA 0.662 5.133 4.470 0.000 0.000 0.301 277 S C -0.657 173.919 174.600 -0.040 0.000 1.092 277 S CA -0.634 57.566 58.200 0.001 0.000 1.030 277 S CB 2.212 65.318 63.200 -0.156 0.000 1.031 277 S HN 0.298 nan 8.310 nan 0.000 0.483 278 V N 3.992 123.859 119.914 -0.078 0.000 2.380 278 V HA 0.451 4.571 4.120 0.000 0.000 0.286 278 V C -1.054 175.062 176.094 0.035 0.000 1.015 278 V CA -0.634 61.651 62.300 -0.026 0.000 0.834 278 V CB 0.342 32.072 31.823 -0.155 0.000 1.009 278 V HN 0.774 nan 8.190 nan 0.000 0.428 279 F N 5.694 125.792 119.950 0.248 0.000 2.384 279 F HA 0.759 5.287 4.527 0.000 0.000 0.338 279 F C 0.125 176.120 175.800 0.326 0.000 1.103 279 F CA -0.318 57.788 58.000 0.176 0.000 1.157 279 F CB 1.039 40.087 39.000 0.079 0.000 1.167 279 F HN 0.560 nan 8.300 nan 0.000 0.529 280 F N -0.418 119.689 119.950 0.263 0.000 2.711 280 F HA 0.542 5.069 4.527 0.000 0.000 0.313 280 F C -1.426 174.494 175.800 0.201 0.000 1.141 280 F CA -1.294 56.840 58.000 0.223 0.000 0.941 280 F CB 1.658 40.768 39.000 0.184 0.000 1.349 280 F HN 0.396 nan 8.300 nan 0.000 0.464 281 Q N 1.847 121.859 119.800 0.353 0.000 2.322 281 Q HA 0.786 5.126 4.340 0.000 0.000 0.265 281 Q C -1.396 174.732 176.000 0.213 0.000 0.985 281 Q CA -0.763 55.147 55.803 0.179 0.000 0.849 281 Q CB 1.867 30.622 28.738 0.030 0.000 1.274 281 Q HN 1.086 nan 8.270 nan 0.000 0.449 282 A N 2.208 125.090 122.820 0.103 0.000 2.437 282 A HA 0.716 5.036 4.320 0.000 0.000 0.288 282 A C -0.606 176.993 177.584 0.025 0.000 1.201 282 A CA -0.456 51.654 52.037 0.121 0.000 0.795 282 A CB 1.172 20.253 19.000 0.136 0.000 1.359 282 A HN 0.874 nan 8.150 nan 0.000 0.435 283 S N -0.960 114.745 115.700 0.008 0.000 2.552 283 S HA 0.468 4.938 4.470 0.000 0.000 0.289 283 S C 0.811 175.375 174.600 -0.060 0.000 1.304 283 S CA 0.635 58.808 58.200 -0.045 0.000 1.063 283 S CB 0.748 63.925 63.200 -0.040 0.000 0.848 283 S HN 2.454 nan 8.310 nan 0.000 0.499 284 G N 1.852 110.598 108.800 -0.089 0.000 4.332 284 G HA2 -0.049 3.911 3.960 0.000 0.000 0.198 284 G HA3 -0.049 3.911 3.960 0.000 0.000 0.198 284 G C -0.299 174.527 174.900 -0.123 0.000 1.460 284 G CA -0.138 44.905 45.100 -0.096 0.000 0.900 284 G HN 1.010 nan 8.290 nan 0.000 0.325 285 V N 3.539 123.392 119.914 -0.101 0.000 2.439 285 V HA 0.525 4.645 4.120 0.000 0.000 0.271 285 V C 0.635 176.755 176.094 0.044 0.000 1.040 285 V CA 0.445 62.706 62.300 -0.065 0.000 1.002 285 V CB 0.788 32.550 31.823 -0.102 0.000 1.000 285 V HN 0.857 nan 8.190 nan 0.000 0.477 286 S N 5.687 121.406 115.700 0.032 0.000 2.578 286 S HA 0.734 5.205 4.470 0.000 0.000 0.301 286 S C -0.799 173.851 174.600 0.082 0.000 1.091 286 S CA -0.864 57.343 58.200 0.013 0.000 1.032 286 S CB 1.943 65.084 63.200 -0.098 0.000 1.064 286 S HN 0.482 nan 8.310 nan 0.000 0.508 287 L N 2.803 123.948 121.223 -0.130 0.000 2.259 287 L HA 0.439 4.780 4.340 0.000 0.000 0.288 287 L C -0.299 176.324 176.870 -0.411 0.000 1.051 287 L CA 0.176 54.846 54.840 -0.283 0.000 0.824 287 L CB 0.295 41.853 42.059 -0.835 0.000 1.206 287 L HN 0.719 nan 8.230 nan 0.000 0.429 288 Q N 4.006 123.469 119.800 -0.562 0.000 2.240 288 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 288 Q C -1.065 174.505 176.000 -0.716 0.000 1.018 288 Q CA -0.694 54.638 55.803 -0.785 0.000 0.898 288 Q CB 2.442 30.364 28.738 -1.359 0.000 1.301 288 Q HN 0.641 nan 8.270 nan 0.000 0.469 289 Q N 0.101 119.578 119.800 -0.538 0.000 2.284 289 Q HA 0.236 4.576 4.340 0.000 0.000 0.269 289 Q C -1.726 174.175 176.000 -0.165 0.000 1.026 289 Q CA -0.548 55.020 55.803 -0.391 0.000 0.831 289 Q CB 0.543 28.809 28.738 -0.786 0.000 1.322 289 Q HN 0.611 nan 8.270 nan 0.000 0.419 290 W N 2.082 123.482 121.300 0.166 0.000 2.193 290 W HA 0.260 4.920 4.660 0.000 0.000 0.338 290 W C 0.548 177.221 176.519 0.257 0.000 1.310 290 W CA 0.264 57.743 57.345 0.224 0.000 1.243 290 W CB 0.647 30.174 29.460 0.110 0.000 1.165 290 W HN 0.646 nan 8.180 nan 0.000 0.566 291 Q N 4.231 124.387 119.800 0.593 0.000 2.274 291 Q HA 0.147 4.488 4.340 0.000 0.000 0.268 291 Q C -1.288 174.817 176.000 0.176 0.000 1.015 291 Q CA -0.765 55.222 55.803 0.307 0.000 0.775 291 Q CB 1.155 29.962 28.738 0.115 0.000 1.256 291 Q HN 0.677 nan 8.270 nan 0.000 0.442 292 W N 8.031 129.092 121.300 -0.399 0.000 2.332 292 W HA 0.364 5.024 4.660 0.000 0.000 0.306 292 W C -1.585 174.691 176.519 -0.406 0.000 1.149 292 W CA -0.604 56.238 57.345 -0.838 0.000 1.271 292 W CB 0.699 29.378 29.460 -1.301 0.000 1.243 292 W HN 0.533 nan 8.180 nan 0.000 0.459 293 I N 6.103 126.070 120.570 -1.005 0.000 2.330 293 I HA 0.016 4.186 4.170 0.000 0.000 0.289 293 I C 0.587 176.127 176.117 -0.962 0.000 1.001 293 I CA -0.551 60.325 61.300 -0.706 0.000 1.193 293 I CB 1.183 38.925 38.000 -0.431 0.000 1.345 293 I HN 0.292 nan 8.210 nan 0.000 0.461 294 S N 5.217 120.586 115.700 -0.552 0.000 3.716 294 S HA 0.362 4.832 4.470 0.000 0.000 0.254 294 S C 1.175 175.661 174.600 -0.190 0.000 1.209 294 S CA 0.132 58.195 58.200 -0.228 0.000 1.026 294 S CB -0.316 62.899 63.200 0.026 0.000 1.625 294 S HN 1.063 nan 8.310 nan 0.000 0.500 295 G N 1.351 109.962 108.800 -0.315 0.000 2.276 295 G HA2 -0.123 3.837 3.960 0.000 0.000 0.177 295 G HA3 -0.123 3.837 3.960 0.000 0.000 0.177 295 G C 0.379 175.130 174.900 -0.248 0.000 1.017 295 G CA 0.087 45.074 45.100 -0.188 0.000 0.750 295 G HN 0.545 nan 8.290 nan 0.000 0.506 296 K N -0.351 119.788 120.400 -0.435 0.000 2.556 296 K HA 0.512 4.832 4.320 0.000 0.000 0.201 296 K C 1.135 177.488 176.600 -0.411 0.000 1.423 296 K CA 1.372 57.452 56.287 -0.344 0.000 1.010 296 K CB 0.915 33.235 32.500 -0.300 0.000 1.409 296 K HN 1.585 nan 8.250 nan 0.000 0.538 297 G N 0.579 108.869 108.800 -0.851 0.000 2.396 297 G HA2 -0.170 3.790 3.960 0.000 0.000 0.254 297 G HA3 -0.170 3.790 3.960 0.000 0.000 0.254 297 G C -1.739 172.820 174.900 -0.568 0.000 1.248 297 G CA -0.509 44.124 45.100 -0.779 0.000 1.033 297 G HN 0.162 nan 8.290 nan 0.000 0.502 298 W N 1.564 122.895 121.300 0.052 0.000 2.316 298 W HA 0.613 5.273 4.660 0.000 0.000 0.321 298 W C 0.851 177.507 176.519 0.227 0.000 1.203 298 W CA 0.664 58.144 57.345 0.224 0.000 1.214 298 W CB 1.807 31.430 29.460 0.273 0.000 1.169 298 W HN 1.058 nan 8.180 nan 0.000 0.561 299 S N 1.351 117.399 115.700 0.580 0.000 2.588 299 S HA 0.591 5.061 4.470 0.000 0.000 0.269 299 S C -1.132 173.622 174.600 0.256 0.000 1.157 299 S CA -1.097 57.337 58.200 0.390 0.000 0.824 299 S CB 0.959 64.251 63.200 0.154 0.000 1.126 299 S HN 0.349 nan 8.310 nan 0.000 0.464 300 I N 2.395 122.907 120.570 -0.096 0.000 2.396 300 I HA 0.445 4.615 4.170 0.000 0.000 0.289 300 I C 1.293 177.333 176.117 -0.129 0.000 1.056 300 I CA -0.092 61.007 61.300 -0.335 0.000 1.365 300 I CB 0.532 38.228 38.000 -0.506 0.000 1.407 300 I HN 0.933 nan 8.210 nan 0.000 0.509 301 G N 4.317 113.063 108.800 -0.090 0.000 2.509 301 G HA2 0.579 4.539 3.960 0.000 0.000 0.269 301 G HA3 0.579 4.539 3.960 0.000 0.000 0.269 301 G C -0.200 174.685 174.900 -0.026 0.000 1.416 301 G CA -0.545 44.542 45.100 -0.021 0.000 1.052 301 G HN 0.758 nan 8.290 nan 0.000 0.542 302 A N -1.152 121.707 122.820 0.066 0.000 2.477 302 A HA 0.456 4.776 4.320 0.000 0.000 0.246 302 A C 0.408 178.006 177.584 0.023 0.000 1.078 302 A CA -0.264 51.826 52.037 0.088 0.000 0.770 302 A CB 0.215 19.341 19.000 0.210 0.000 1.011 302 A HN 0.753 nan 8.150 nan 0.000 0.494 303 V N 3.401 123.272 119.914 -0.071 0.000 2.585 303 V HA 0.087 4.207 4.120 0.000 0.000 0.296 303 V C 0.484 176.406 176.094 -0.286 0.000 1.035 303 V CA -0.203 61.977 62.300 -0.200 0.000 1.084 303 V CB 0.963 32.686 31.823 -0.167 0.000 0.953 303 V HN 0.559 nan 8.190 nan 0.000 0.483 304 V N 8.225 127.807 119.914 -0.554 0.000 2.455 304 V HA 0.224 4.344 4.120 0.000 0.000 0.273 304 V C -1.732 174.073 176.094 -0.482 0.000 1.045 304 V CA -1.460 60.373 62.300 -0.780 0.000 0.976 304 V CB 1.022 32.158 31.823 -1.143 0.000 0.993 304 V HN 0.796 nan 8.190 nan 0.000 0.475 305 P HA 0.175 nan 4.420 nan 0.000 0.271 305 P C 0.137 177.278 177.300 -0.264 0.000 1.216 305 P CA 0.035 63.015 63.100 -0.199 0.000 0.776 305 P CB 0.807 32.466 31.700 -0.069 0.000 0.881 306 T N -1.160 113.245 114.554 -0.248 0.000 3.571 306 T HA 0.532 4.882 4.350 0.000 0.000 0.292 306 T C 0.473 175.159 174.700 -0.023 0.000 0.994 306 T CA -0.040 61.918 62.100 -0.237 0.000 0.996 306 T CB -0.820 67.669 68.868 -0.633 0.000 1.185 306 T HN 0.804 nan 8.240 nan 0.000 0.482 307 G N 0.893 109.688 108.800 -0.009 0.000 2.733 307 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 307 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 307 G C -0.622 174.279 174.900 0.002 0.000 1.373 307 G CA -0.592 44.517 45.100 0.015 0.000 0.838 307 G HN 0.658 nan 8.290 nan 0.000 0.588 308 T N 4.156 118.721 114.554 0.019 0.000 2.840 308 T HA 0.680 5.030 4.350 0.000 0.000 0.287 308 T C -2.064 172.677 174.700 0.068 0.000 0.991 308 T CA -0.582 61.536 62.100 0.031 0.000 0.964 308 T CB 2.268 71.169 68.868 0.054 0.000 0.954 308 T HN 0.688 nan 8.240 nan 0.000 0.438 309 P HA 0.341 nan 4.420 nan 0.000 0.272 309 P C -0.427 177.010 177.300 0.229 0.000 1.223 309 P CA -0.544 62.639 63.100 0.138 0.000 0.784 309 P CB 0.385 32.165 31.700 0.134 0.000 0.923 310 A N 1.349 124.268 122.820 0.166 0.000 2.540 310 A HA 0.409 4.729 4.320 0.000 0.000 0.239 310 A C 1.431 179.100 177.584 0.141 0.000 1.061 310 A CA 0.743 52.856 52.037 0.126 0.000 0.758 310 A CB -1.361 17.683 19.000 0.073 0.000 0.991 310 A HN 0.956 nan 8.150 nan 0.000 0.502 311 G N 0.205 109.024 108.800 0.032 0.000 2.157 311 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 311 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 311 G C -0.182 174.490 174.900 -0.379 0.000 0.982 311 G CA 0.400 45.401 45.100 -0.164 0.000 0.650 311 G HN 0.845 nan 8.290 nan 0.000 0.527 312 W N 0.000 121.299 121.300 -0.001 0.000 2.388 312 W HA 0.000 4.660 4.660 0.000 0.000 0.303 312 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 312 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 312 W HN 0.000 nan 8.180 nan 0.000 0.535