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 3lcr_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDYFGELFLQ AMRTGELAQA QQLMAGAAQL RLKYGDPAGP EAVPEIVRLG DATA SEQUENCE RGQLGPQLIL VCPTVMTTGP QVYSRLAEEL DAGRRVSALV PPGFHGGQAL DATA SEQUENCE PATLTVLVRS LADVVQAEVA DGEFALAGHS SGGVVAYEVA RELEARGLAP DATA SEQUENCE RGVVLIDSYS FDGDGGRPEE LFRSALNERF VEYLRLTGGG NLSQRITAQV DATA SEQUENCE WCLELLRGWR PEGLTAPTLY VRPAQPLVEQ EKPEWRGDVL AAMGQVVEAP DATA SEQUENCE GDHFTIIEGE HVASTAHIVG DWLREAHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.654 174.600 0.090 0.000 1.055 3 S CA 0.000 58.240 58.200 0.067 0.000 1.107 3 S CB 0.000 63.245 63.200 0.075 0.000 0.593 4 D N 2.161 122.634 120.400 0.121 0.000 2.714 4 D HA 0.245 4.884 4.640 -0.002 0.000 0.264 4 D C 0.260 176.688 176.300 0.213 0.000 1.231 4 D CA -0.344 53.745 54.000 0.149 0.000 0.802 4 D CB 0.065 40.918 40.800 0.089 0.000 1.319 4 D HN 0.545 nan 8.370 nan 0.000 0.528 5 Y N 1.238 121.627 120.300 0.148 0.000 2.128 5 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 5 Y C 1.384 177.371 175.900 0.145 0.000 1.154 5 Y CA 1.801 59.980 58.100 0.132 0.000 1.149 5 Y CB 0.006 38.552 38.460 0.143 0.000 0.976 5 Y HN 0.244 nan 8.280 nan 0.000 0.505 6 F N -0.350 119.706 119.950 0.175 0.000 2.234 6 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 6 F C 2.496 178.342 175.800 0.078 0.000 1.087 6 F CA 1.265 59.331 58.000 0.110 0.000 1.340 6 F CB -1.099 37.978 39.000 0.128 0.000 1.031 6 F HN 0.091 nan 8.300 nan 0.000 0.500 7 G N -0.319 108.619 108.800 0.229 0.000 2.421 7 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 7 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 7 G C 1.585 176.555 174.900 0.117 0.000 1.171 7 G CA 0.814 45.994 45.100 0.134 0.000 0.775 7 G HN 0.341 nan 8.290 nan 0.000 0.543 8 E N 0.036 120.254 120.200 0.030 0.000 2.058 8 E HA -0.076 4.273 4.350 -0.002 0.000 0.194 8 E C 2.578 179.124 176.600 -0.089 0.000 0.997 8 E CA 0.653 57.020 56.400 -0.054 0.000 0.801 8 E CB -0.224 29.382 29.700 -0.156 0.000 0.746 8 E HN 0.372 nan 8.360 nan 0.000 0.450 9 L N 0.036 121.161 121.223 -0.163 0.000 2.083 9 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 9 L C 2.397 179.259 176.870 -0.014 0.000 1.083 9 L CA 0.845 55.584 54.840 -0.167 0.000 0.752 9 L CB -0.343 41.544 42.059 -0.287 0.000 0.899 9 L HN 0.149 nan 8.230 nan 0.000 0.433 10 F N 0.703 120.628 119.950 -0.041 0.000 2.095 10 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 10 F C 2.264 178.062 175.800 -0.004 0.000 1.104 10 F CA 1.639 59.644 58.000 0.007 0.000 1.232 10 F CB -0.081 38.950 39.000 0.051 0.000 0.987 10 F HN -0.118 nan 8.300 nan 0.000 0.475 11 L N -0.084 121.267 121.223 0.214 0.000 2.046 11 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 11 L C 2.601 179.458 176.870 -0.022 0.000 1.077 11 L CA 1.812 56.714 54.840 0.103 0.000 0.747 11 L CB -1.050 41.071 42.059 0.104 0.000 0.896 11 L HN 0.308 nan 8.230 nan 0.000 0.432 12 Q N 0.443 120.217 119.800 -0.045 0.000 2.061 12 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 12 Q C 2.272 178.214 176.000 -0.097 0.000 0.984 12 Q CA 2.117 57.877 55.803 -0.072 0.000 0.846 12 Q CB -0.127 28.556 28.738 -0.092 0.000 0.902 12 Q HN 0.501 nan 8.270 nan 0.000 0.421 13 A N 0.622 123.360 122.820 -0.136 0.000 1.978 13 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 13 A C 2.066 179.537 177.584 -0.189 0.000 1.170 13 A CA 1.673 53.609 52.037 -0.168 0.000 0.636 13 A CB -0.573 18.299 19.000 -0.212 0.000 0.810 13 A HN 0.523 nan 8.150 nan 0.000 0.448 14 M N -1.205 118.260 119.600 -0.225 0.000 2.108 14 M HA -0.178 4.300 4.480 -0.002 0.000 0.261 14 M C 2.272 178.514 176.300 -0.097 0.000 1.066 14 M CA 1.667 56.864 55.300 -0.173 0.000 1.107 14 M CB -0.271 32.249 32.600 -0.132 0.000 1.356 14 M HN 0.323 nan 8.290 nan 0.000 0.406 15 R N -0.526 119.928 120.500 -0.076 0.000 2.236 15 R HA -0.030 4.309 4.340 -0.002 0.000 0.208 15 R C 1.634 177.904 176.300 -0.050 0.000 1.036 15 R CA 1.500 57.569 56.100 -0.051 0.000 1.001 15 R CB -0.215 30.061 30.300 -0.039 0.000 0.896 15 R HN 0.467 nan 8.270 nan 0.000 0.464 16 T N -3.762 110.755 114.554 -0.063 0.000 3.129 16 T HA 0.225 4.573 4.350 -0.002 0.000 0.267 16 T C 1.072 175.740 174.700 -0.054 0.000 1.018 16 T CA 0.230 62.298 62.100 -0.053 0.000 0.903 16 T CB 1.034 69.870 68.868 -0.054 0.000 1.067 16 T HN 0.260 nan 8.240 nan 0.000 0.549 17 G N 1.859 110.621 108.800 -0.063 0.000 2.198 17 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G C 0.110 174.971 174.900 -0.065 0.000 1.025 17 G CA 0.309 45.374 45.100 -0.058 0.000 0.769 17 G HN 0.642 nan 8.290 nan 0.000 0.507 18 E N -0.913 119.234 120.200 -0.089 0.000 2.585 18 E HA 0.306 4.654 4.350 -0.002 0.000 0.206 18 E C 1.980 178.504 176.600 -0.128 0.000 1.007 18 E CA -0.580 55.767 56.400 -0.088 0.000 1.028 18 E CB 0.345 29.998 29.700 -0.077 0.000 1.087 18 E HN 0.321 nan 8.360 nan 0.000 0.455 19 L N 1.292 122.422 121.223 -0.155 0.000 2.043 19 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 19 L C 2.166 178.963 176.870 -0.121 0.000 1.075 19 L CA 2.205 56.915 54.840 -0.217 0.000 0.752 19 L CB -0.458 41.495 42.059 -0.177 0.000 0.891 19 L HN 0.216 nan 8.230 nan 0.000 0.432 20 A N -1.152 121.630 122.820 -0.063 0.000 1.883 20 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 20 A C 2.152 179.736 177.584 -0.000 0.000 1.186 20 A CA 1.916 53.941 52.037 -0.021 0.000 0.624 20 A CB -0.603 18.386 19.000 -0.018 0.000 0.822 20 A HN 0.604 nan 8.150 nan 0.000 0.444 21 Q N -0.284 119.508 119.800 -0.013 0.000 2.084 21 Q HA 0.019 4.358 4.340 -0.002 0.000 0.202 21 Q C 2.311 178.333 176.000 0.037 0.000 0.978 21 Q CA 1.739 57.548 55.803 0.010 0.000 0.844 21 Q CB -0.532 28.204 28.738 -0.003 0.000 0.898 21 Q HN 0.663 nan 8.270 nan 0.000 0.426 22 A N 0.722 123.539 122.820 -0.004 0.000 1.902 22 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 22 A C 1.995 179.710 177.584 0.218 0.000 1.181 22 A CA 1.425 53.495 52.037 0.055 0.000 0.623 22 A CB -0.426 18.467 19.000 -0.179 0.000 0.818 22 A HN 0.364 nan 8.150 nan 0.000 0.443 23 Q N -0.970 118.935 119.800 0.176 0.000 2.167 23 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 23 Q C 2.275 178.381 176.000 0.177 0.000 0.970 23 Q CA 1.440 57.392 55.803 0.249 0.000 0.855 23 Q CB -0.183 28.676 28.738 0.203 0.000 0.911 23 Q HN 0.856 nan 8.270 nan 0.000 0.438 24 Q N 0.507 120.384 119.800 0.128 0.000 2.084 24 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 24 Q C 1.968 178.047 176.000 0.132 0.000 0.978 24 Q CA 0.918 56.786 55.803 0.109 0.000 0.844 24 Q CB 0.103 28.888 28.738 0.079 0.000 0.898 24 Q HN 0.240 nan 8.270 nan 0.000 0.426 25 L N 0.245 121.569 121.223 0.168 0.000 1.989 25 L HA -0.232 4.106 4.340 -0.002 0.000 0.211 25 L C 2.427 179.410 176.870 0.188 0.000 1.071 25 L CA 1.650 56.621 54.840 0.219 0.000 0.749 25 L CB -0.622 41.632 42.059 0.326 0.000 0.890 25 L HN 0.363 nan 8.230 nan 0.000 0.431 26 M N -1.375 118.350 119.600 0.208 0.000 2.213 26 M HA -0.152 4.326 4.480 -0.002 0.000 0.263 26 M C 2.386 178.749 176.300 0.104 0.000 1.062 26 M CA 1.749 57.133 55.300 0.140 0.000 1.105 26 M CB -1.469 31.225 32.600 0.157 0.000 1.385 26 M HN 0.337 nan 8.290 nan 0.000 0.417 27 A N 0.216 123.113 122.820 0.128 0.000 1.930 27 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 27 A C 2.449 180.106 177.584 0.120 0.000 1.175 27 A CA 1.839 53.955 52.037 0.131 0.000 0.627 27 A CB -1.337 17.734 19.000 0.119 0.000 0.815 27 A HN 0.496 nan 8.150 nan 0.000 0.443 28 G N -0.405 108.451 108.800 0.093 0.000 2.421 28 G HA2 0.007 3.966 3.960 -0.002 0.000 0.216 28 G HA3 0.007 3.966 3.960 -0.002 0.000 0.216 28 G C 1.763 176.677 174.900 0.023 0.000 1.171 28 G CA 1.439 46.579 45.100 0.066 0.000 0.775 28 G HN 0.776 nan 8.290 nan 0.000 0.543 29 A N 1.266 124.080 122.820 -0.010 0.000 1.902 29 A HA 0.234 4.553 4.320 -0.002 0.000 0.217 29 A C 2.834 180.370 177.584 -0.081 0.000 1.181 29 A CA 2.288 54.275 52.037 -0.084 0.000 0.623 29 A CB -0.865 18.051 19.000 -0.141 0.000 0.818 29 A HN 0.862 nan 8.150 nan 0.000 0.443 30 A N -1.059 121.747 122.820 -0.023 0.000 1.948 30 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 30 A C 2.109 179.625 177.584 -0.114 0.000 1.177 30 A CA 1.772 53.791 52.037 -0.029 0.000 0.636 30 A CB -0.508 18.608 19.000 0.193 0.000 0.815 30 A HN 0.548 nan 8.150 nan 0.000 0.449 31 Q N -0.685 119.128 119.800 0.022 0.000 2.167 31 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 31 Q C 2.082 178.016 176.000 -0.111 0.000 0.970 31 Q CA 1.041 56.848 55.803 0.006 0.000 0.855 31 Q CB -0.248 28.555 28.738 0.110 0.000 0.911 31 Q HN 0.744 nan 8.270 nan 0.000 0.438 32 L N 0.020 121.179 121.223 -0.108 0.000 2.240 32 L HA -0.024 4.315 4.340 -0.002 0.000 0.211 32 L C 1.049 177.821 176.870 -0.164 0.000 1.106 32 L CA 0.230 55.000 54.840 -0.116 0.000 0.793 32 L CB -0.045 41.956 42.059 -0.097 0.000 0.927 32 L HN 0.036 nan 8.230 nan 0.000 0.446 33 R N 0.676 121.045 120.500 -0.219 0.000 2.638 33 R HA 0.020 4.359 4.340 -0.002 0.000 0.268 33 R C -0.198 175.946 176.300 -0.259 0.000 1.006 33 R CA -0.377 55.577 56.100 -0.243 0.000 1.088 33 R CB 0.307 30.428 30.300 -0.298 0.000 0.950 33 R HN -0.040 nan 8.270 nan 0.000 0.419 34 L N 3.385 124.494 121.223 -0.190 0.000 2.525 34 L HA -0.037 4.301 4.340 -0.002 0.000 0.278 34 L C -0.166 176.590 176.870 -0.191 0.000 1.218 34 L CA 1.204 55.952 54.840 -0.154 0.000 0.878 34 L CB 0.298 42.299 42.059 -0.096 0.000 1.127 34 L HN 0.365 nan 8.230 nan 0.000 0.492 35 K N 4.197 124.496 120.400 -0.169 0.000 2.281 35 K HA 0.415 4.734 4.320 -0.002 0.000 0.242 35 K C -0.945 175.640 176.600 -0.025 0.000 0.971 35 K CA -0.486 55.692 56.287 -0.182 0.000 0.834 35 K CB 1.766 34.115 32.500 -0.251 0.000 1.181 35 K HN 0.530 nan 8.250 nan 0.000 0.435 36 Y N -2.858 117.400 120.300 -0.071 0.000 2.567 36 Y HA 0.720 5.269 4.550 -0.002 0.000 0.333 36 Y C 0.788 176.688 175.900 0.001 0.000 1.106 36 Y CA -0.534 57.548 58.100 -0.030 0.000 1.157 36 Y CB 1.858 40.306 38.460 -0.020 0.000 1.277 36 Y HN 0.686 nan 8.280 nan 0.000 0.490 37 G N 0.258 109.098 108.800 0.068 0.000 3.110 37 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.205 37 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.205 37 G C -0.519 174.406 174.900 0.041 0.000 1.019 37 G CA -0.213 44.882 45.100 -0.008 0.000 0.826 37 G HN 0.796 nan 8.290 nan 0.000 0.481 38 D N 2.024 122.448 120.400 0.040 0.000 2.531 38 D HA 0.171 4.810 4.640 -0.002 0.000 0.239 38 D C -0.583 175.747 176.300 0.050 0.000 1.144 38 D CA -0.648 53.374 54.000 0.037 0.000 0.869 38 D CB 1.637 42.455 40.800 0.029 0.000 1.160 38 D HN 0.079 nan 8.370 nan 0.000 0.484 39 P HA -0.139 nan 4.420 nan 0.000 0.216 39 P C 0.775 178.097 177.300 0.037 0.000 1.150 39 P CA 1.408 64.532 63.100 0.041 0.000 0.843 39 P CB 0.212 31.931 31.700 0.031 0.000 0.787 40 A N -0.585 122.253 122.820 0.030 0.000 1.975 40 A HA 0.240 4.559 4.320 -0.002 0.000 0.215 40 A C 1.589 179.188 177.584 0.025 0.000 1.170 40 A CA 0.992 53.043 52.037 0.024 0.000 0.656 40 A CB -1.322 17.688 19.000 0.017 0.000 0.821 40 A HN 0.287 nan 8.150 nan 0.000 0.449 41 G N 0.176 108.996 108.800 0.033 0.000 2.651 41 G HA2 0.443 4.402 3.960 -0.002 0.000 0.260 41 G HA3 0.443 4.402 3.960 -0.002 0.000 0.260 41 G C -2.482 172.441 174.900 0.039 0.000 1.216 41 G CA -0.904 44.216 45.100 0.034 0.000 0.913 41 G HN 0.243 nan 8.290 nan 0.000 0.535 42 P HA 0.284 nan 4.420 nan 0.000 0.276 42 P C -0.863 176.438 177.300 0.002 0.000 1.230 42 P CA -0.112 62.991 63.100 0.005 0.000 0.776 42 P CB 1.549 33.241 31.700 -0.012 0.000 0.888 43 E N 1.070 121.240 120.200 -0.050 0.000 2.179 43 E HA 0.548 4.897 4.350 -0.002 0.000 0.275 43 E C -0.199 176.174 176.600 -0.378 0.000 0.945 43 E CA -0.789 55.501 56.400 -0.184 0.000 0.792 43 E CB 1.282 30.953 29.700 -0.049 0.000 1.125 43 E HN 0.446 nan 8.360 nan 0.000 0.397 44 A N 2.509 124.847 122.820 -0.804 0.000 2.450 44 A HA 0.317 4.635 4.320 -0.002 0.000 0.255 44 A C -0.259 177.082 177.584 -0.405 0.000 1.096 44 A CA -0.505 51.194 52.037 -0.563 0.000 0.778 44 A CB 0.336 18.973 19.000 -0.604 0.000 1.031 44 A HN 0.434 nan 8.150 nan 0.000 0.494 45 V N 5.654 125.450 119.914 -0.197 0.000 2.348 45 V HA 0.246 4.365 4.120 -0.002 0.000 0.270 45 V C -2.081 173.980 176.094 -0.055 0.000 1.037 45 V CA -1.337 60.898 62.300 -0.107 0.000 0.872 45 V CB 0.761 32.542 31.823 -0.070 0.000 1.002 45 V HN 0.814 nan 8.190 nan 0.000 0.464 46 P HA 0.078 nan 4.420 nan 0.000 0.262 46 P C -0.010 177.300 177.300 0.016 0.000 1.182 46 P CA 0.059 63.175 63.100 0.027 0.000 0.761 46 P CB 0.459 32.190 31.700 0.052 0.000 0.795 47 E N 2.269 122.484 120.200 0.024 0.000 2.360 47 E HA 0.218 4.567 4.350 -0.002 0.000 0.269 47 E C -0.055 176.551 176.600 0.011 0.000 1.022 47 E CA -0.128 56.277 56.400 0.007 0.000 0.887 47 E CB 1.001 30.698 29.700 -0.005 0.000 0.990 47 E HN 0.412 nan 8.360 nan 0.000 0.426 48 I N 2.197 122.768 120.570 0.002 0.000 2.530 48 I HA 0.292 4.461 4.170 -0.002 0.000 0.297 48 I C -1.266 174.852 176.117 0.001 0.000 1.011 48 I CA -0.840 60.463 61.300 0.006 0.000 1.107 48 I CB 1.532 39.531 38.000 -0.001 0.000 1.285 48 I HN 0.102 nan 8.210 nan 0.000 0.436 49 V N 6.996 126.915 119.914 0.009 0.000 2.569 49 V HA 0.476 4.595 4.120 -0.002 0.000 0.301 49 V C -0.200 175.901 176.094 0.012 0.000 1.044 49 V CA -0.868 61.436 62.300 0.006 0.000 0.874 49 V CB 1.732 33.559 31.823 0.006 0.000 1.002 49 V HN 0.654 nan 8.190 nan 0.000 0.424 50 R N 3.585 124.088 120.500 0.005 0.000 2.537 50 R HA 0.326 4.664 4.340 -0.002 0.000 0.280 50 R C 0.377 176.683 176.300 0.011 0.000 1.058 50 R CA 0.090 56.194 56.100 0.006 0.000 1.057 50 R CB 0.831 31.131 30.300 -0.000 0.000 0.973 50 R HN 0.679 nan 8.270 nan 0.000 0.438 51 L N 1.100 122.332 121.223 0.014 0.000 2.624 51 L HA 0.202 4.541 4.340 -0.002 0.000 0.222 51 L C 1.385 178.261 176.870 0.011 0.000 1.046 51 L CA 0.195 55.047 54.840 0.020 0.000 0.872 51 L CB -0.016 42.065 42.059 0.037 0.000 1.190 51 L HN 0.699 nan 8.230 nan 0.000 0.487 52 G N -0.131 108.671 108.800 0.004 0.000 2.559 52 G HA2 0.009 3.967 3.960 -0.002 0.000 0.235 52 G HA3 0.009 3.967 3.960 -0.002 0.000 0.235 52 G C 0.603 175.502 174.900 -0.002 0.000 1.266 52 G CA -0.178 44.921 45.100 -0.002 0.000 0.847 52 G HN 0.155 nan 8.290 nan 0.000 0.583 53 R N 1.129 121.627 120.500 -0.004 0.000 2.161 53 R HA 0.019 4.358 4.340 -0.002 0.000 0.213 53 R C 1.790 178.086 176.300 -0.007 0.000 1.055 53 R CA 0.493 56.590 56.100 -0.004 0.000 0.996 53 R CB 0.021 30.318 30.300 -0.004 0.000 0.901 53 R HN 0.540 nan 8.270 nan 0.000 0.456 54 G N 0.853 109.648 108.800 -0.009 0.000 2.343 54 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.254 54 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.254 54 G C 0.084 174.977 174.900 -0.011 0.000 1.277 54 G CA -0.286 44.807 45.100 -0.012 0.000 0.909 54 G HN 0.326 nan 8.290 nan 0.000 0.502 55 Q N 0.744 120.538 119.800 -0.011 0.000 2.194 55 Q HA 0.284 4.623 4.340 -0.002 0.000 0.214 55 Q C -0.194 175.799 176.000 -0.012 0.000 0.838 55 Q CA -0.291 55.506 55.803 -0.010 0.000 0.972 55 Q CB 0.936 29.669 28.738 -0.008 0.000 1.131 55 Q HN 0.398 nan 8.270 nan 0.000 0.498 56 L N -0.350 120.864 121.223 -0.015 0.000 2.370 56 L HA 0.792 5.131 4.340 -0.002 0.000 0.266 56 L C -0.047 176.806 176.870 -0.028 0.000 1.002 56 L CA 0.331 55.160 54.840 -0.018 0.000 0.818 56 L CB 1.963 44.013 42.059 -0.016 0.000 1.325 56 L HN 0.184 nan 8.230 nan 0.000 0.418 57 G N 2.966 111.747 108.800 -0.032 0.000 2.483 57 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.521 57 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.521 57 G C -3.070 171.791 174.900 -0.065 0.000 1.278 57 G CA -0.514 44.553 45.100 -0.055 0.000 0.965 57 G HN 0.630 nan 8.290 nan 0.000 0.504 58 P HA 0.263 nan 4.420 nan 0.000 0.272 58 P C -0.495 176.768 177.300 -0.063 0.000 1.240 58 P CA 0.036 63.055 63.100 -0.135 0.000 0.791 58 P CB 0.550 31.953 31.700 -0.496 0.000 0.978 59 Q N 0.260 120.091 119.800 0.052 0.000 2.230 59 Q HA 0.509 4.847 4.340 -0.002 0.000 0.248 59 Q C -0.716 175.360 176.000 0.127 0.000 0.915 59 Q CA -0.775 55.077 55.803 0.081 0.000 0.900 59 Q CB 1.217 30.015 28.738 0.099 0.000 1.229 59 Q HN 0.283 nan 8.270 nan 0.000 0.439 60 L N 3.363 124.635 121.223 0.081 0.000 2.342 60 L HA 0.383 4.722 4.340 -0.002 0.000 0.276 60 L C -1.478 175.428 176.870 0.060 0.000 0.997 60 L CA -0.469 54.424 54.840 0.089 0.000 0.838 60 L CB 1.213 43.296 42.059 0.040 0.000 1.224 60 L HN 0.499 nan 8.230 nan 0.000 0.416 61 I N 6.554 127.181 120.570 0.095 0.000 2.297 61 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 61 I C -0.181 175.938 176.117 0.004 0.000 1.033 61 I CA -0.361 60.972 61.300 0.056 0.000 1.253 61 I CB 0.899 38.950 38.000 0.085 0.000 1.396 61 I HN 0.510 nan 8.210 nan 0.000 0.476 62 L N 6.768 127.954 121.223 -0.061 0.000 2.265 62 L HA 0.377 4.716 4.340 -0.002 0.000 0.288 62 L C -0.015 176.866 176.870 0.019 0.000 1.058 62 L CA -0.740 53.984 54.840 -0.193 0.000 0.809 62 L CB 1.260 42.985 42.059 -0.556 0.000 1.179 62 L HN 0.220 nan 8.230 nan 0.000 0.429 63 V N 2.571 122.525 119.914 0.066 0.000 2.408 63 V HA 0.112 4.230 4.120 -0.002 0.000 0.267 63 V C 0.424 176.690 176.094 0.288 0.000 1.047 63 V CA -0.603 61.781 62.300 0.141 0.000 0.937 63 V CB 1.052 32.917 31.823 0.069 0.000 0.999 63 V HN 0.844 nan 8.190 nan 0.000 0.472 64 C N 8.742 128.184 119.300 0.237 0.000 2.662 64 C HA 0.228 4.686 4.460 -0.002 0.000 0.420 64 C C -1.359 173.600 174.990 -0.051 0.000 1.314 64 C CA -0.764 58.283 59.018 0.048 0.000 1.963 64 C CB -0.273 27.410 27.740 -0.096 0.000 2.686 64 C HN 0.674 nan 8.230 nan 0.000 0.609 65 P HA 0.088 nan 4.420 nan 0.000 0.269 65 P C 0.059 177.211 177.300 -0.246 0.000 1.215 65 P CA 0.315 63.347 63.100 -0.113 0.000 0.780 65 P CB 0.307 31.981 31.700 -0.043 0.000 0.898 66 T N -0.953 113.498 114.554 -0.172 0.000 4.058 66 T HA 0.417 4.766 4.350 -0.002 0.000 0.252 66 T C 0.413 175.074 174.700 -0.066 0.000 1.264 66 T CA -0.504 61.513 62.100 -0.138 0.000 1.094 66 T CB -1.410 67.522 68.868 0.108 0.000 1.316 66 T HN 0.349 nan 8.240 nan 0.000 0.872 67 V N 0.408 120.101 119.914 -0.367 0.000 3.141 67 V HA 0.553 4.672 4.120 -0.002 0.000 0.312 67 V C 1.445 177.338 176.094 -0.336 0.000 1.157 67 V CA -1.318 60.777 62.300 -0.342 0.000 1.041 67 V CB 1.769 33.174 31.823 -0.696 0.000 1.071 67 V HN 0.524 nan 8.190 nan 0.000 0.441 68 M N 0.283 119.704 119.600 -0.298 0.000 2.446 68 M HA -0.036 4.443 4.480 -0.002 0.000 0.263 68 M C 1.332 177.577 176.300 -0.091 0.000 1.066 68 M CA 2.437 57.696 55.300 -0.068 0.000 1.087 68 M CB -0.936 31.610 32.600 -0.089 0.000 1.406 68 M HN 0.929 nan 8.290 nan 0.000 0.459 69 T N -3.073 111.356 114.554 -0.209 0.000 3.107 69 T HA 0.114 4.463 4.350 -0.002 0.000 0.249 69 T C 0.822 175.451 174.700 -0.118 0.000 1.096 69 T CA 0.148 62.217 62.100 -0.051 0.000 1.012 69 T CB -0.524 68.282 68.868 -0.103 0.000 0.977 69 T HN 0.401 nan 8.240 nan 0.000 0.527 70 T N 1.360 115.739 114.554 -0.291 0.000 2.937 70 T HA 0.493 4.842 4.350 -0.002 0.000 0.316 70 T C 0.420 175.066 174.700 -0.090 0.000 1.079 70 T CA 0.944 62.842 62.100 -0.336 0.000 1.131 70 T CB -0.207 68.271 68.868 -0.651 0.000 1.000 70 T HN 0.928 nan 8.240 nan 0.000 0.549 71 G N 4.414 113.145 108.800 -0.116 0.000 2.339 71 G HA2 0.289 4.248 3.960 -0.002 0.000 0.302 71 G HA3 0.289 4.248 3.960 -0.002 0.000 0.302 71 G C -2.708 172.137 174.900 -0.092 0.000 1.425 71 G CA -0.524 44.551 45.100 -0.041 0.000 0.899 71 G HN 0.408 nan 8.290 nan 0.000 0.619 72 P HA -0.054 nan 4.420 nan 0.000 0.220 72 P C 1.687 178.989 177.300 0.003 0.000 1.148 72 P CA 1.145 64.249 63.100 0.005 0.000 0.803 72 P CB 0.219 31.928 31.700 0.016 0.000 0.782 73 Q N -0.685 119.114 119.800 -0.002 0.000 2.226 73 Q HA -0.099 4.240 4.340 -0.002 0.000 0.204 73 Q C 2.064 178.062 176.000 -0.003 0.000 0.975 73 Q CA 0.871 56.693 55.803 0.032 0.000 0.866 73 Q CB -0.801 27.985 28.738 0.080 0.000 0.915 73 Q HN 0.144 nan 8.270 nan 0.000 0.440 74 V N -0.030 119.798 119.914 -0.144 0.000 2.594 74 V HA -0.224 3.895 4.120 -0.002 0.000 0.253 74 V C 0.860 176.827 176.094 -0.211 0.000 1.069 74 V CA 1.546 63.666 62.300 -0.300 0.000 1.082 74 V CB -0.283 31.215 31.823 -0.542 0.000 0.680 74 V HN 0.348 nan 8.190 nan 0.000 0.469 75 Y N -0.631 119.645 120.300 -0.040 0.000 2.485 75 Y HA 0.316 4.865 4.550 -0.002 0.000 0.260 75 Y C 2.400 178.289 175.900 -0.019 0.000 1.173 75 Y CA -0.029 58.049 58.100 -0.036 0.000 1.252 75 Y CB -0.350 38.093 38.460 -0.028 0.000 1.123 75 Y HN 0.159 nan 8.280 nan 0.000 0.524 76 S N 0.084 115.857 115.700 0.122 0.000 2.359 76 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 76 S C 2.242 176.878 174.600 0.061 0.000 1.039 76 S CA 1.349 59.596 58.200 0.077 0.000 1.042 76 S CB 0.032 63.265 63.200 0.055 0.000 0.915 76 S HN 0.361 nan 8.310 nan 0.000 0.439 77 R N 0.640 121.174 120.500 0.058 0.000 2.081 77 R HA 0.012 4.351 4.340 -0.002 0.000 0.235 77 R C 2.270 178.591 176.300 0.034 0.000 1.131 77 R CA 0.851 56.975 56.100 0.040 0.000 0.960 77 R CB -1.395 28.928 30.300 0.037 0.000 0.856 77 R HN 0.362 nan 8.270 nan 0.000 0.436 78 L N 0.894 122.148 121.223 0.052 0.000 2.017 78 L HA -0.060 4.278 4.340 -0.002 0.000 0.208 78 L C 2.235 179.104 176.870 -0.002 0.000 1.073 78 L CA 2.074 56.929 54.840 0.024 0.000 0.745 78 L CB -0.864 41.214 42.059 0.031 0.000 0.894 78 L HN 0.168 nan 8.230 nan 0.000 0.432 79 A N -0.954 121.874 122.820 0.013 0.000 1.902 79 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 79 A C 2.167 179.747 177.584 -0.005 0.000 1.181 79 A CA 1.767 53.802 52.037 -0.003 0.000 0.623 79 A CB -0.643 18.368 19.000 0.018 0.000 0.818 79 A HN 0.606 nan 8.150 nan 0.000 0.443 80 E N -0.423 119.779 120.200 0.004 0.000 2.118 80 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 80 E C 1.871 178.460 176.600 -0.019 0.000 0.992 80 E CA 1.173 57.571 56.400 -0.003 0.000 0.804 80 E CB -0.117 29.585 29.700 0.004 0.000 0.741 80 E HN 0.522 nan 8.360 nan 0.000 0.458 81 E N 0.249 120.432 120.200 -0.027 0.000 2.204 81 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 81 E C 1.902 178.459 176.600 -0.072 0.000 0.989 81 E CA 0.711 57.075 56.400 -0.059 0.000 0.824 81 E CB 0.075 29.734 29.700 -0.068 0.000 0.756 81 E HN 0.321 nan 8.360 nan 0.000 0.477 82 L N 0.312 121.505 121.223 -0.049 0.000 2.640 82 L HA 0.046 4.385 4.340 -0.002 0.000 0.230 82 L C 1.689 178.538 176.870 -0.034 0.000 1.123 82 L CA -0.006 54.808 54.840 -0.044 0.000 0.900 82 L CB 0.169 42.207 42.059 -0.036 0.000 1.146 82 L HN -0.057 nan 8.230 nan 0.000 0.484 83 D N 1.440 121.822 120.400 -0.029 0.000 2.218 83 D HA -0.104 4.535 4.640 -0.002 0.000 0.204 83 D C 1.163 177.449 176.300 -0.023 0.000 0.976 83 D CA 0.524 54.511 54.000 -0.022 0.000 0.853 83 D CB 0.280 41.071 40.800 -0.015 0.000 0.939 83 D HN 0.222 nan 8.370 nan 0.000 0.481 84 A N -0.944 121.861 122.820 -0.026 0.000 2.444 84 A HA 0.510 4.829 4.320 -0.002 0.000 0.273 84 A C 1.440 179.008 177.584 -0.026 0.000 1.136 84 A CA 0.283 52.307 52.037 -0.022 0.000 0.799 84 A CB -0.385 18.603 19.000 -0.019 0.000 1.081 84 A HN 0.589 nan 8.150 nan 0.000 0.509 85 G N 2.159 110.942 108.800 -0.027 0.000 2.162 85 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 85 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 85 G C 0.185 175.051 174.900 -0.056 0.000 0.976 85 G CA 0.712 45.790 45.100 -0.037 0.000 0.655 85 G HN 1.692 nan 8.290 nan 0.000 0.533 86 R N -1.684 118.786 120.500 -0.051 0.000 2.739 86 R HA 0.749 5.088 4.340 -0.002 0.000 0.271 86 R C -0.774 175.505 176.300 -0.036 0.000 1.010 86 R CA -1.259 54.804 56.100 -0.061 0.000 0.897 86 R CB 1.142 31.395 30.300 -0.078 0.000 1.236 86 R HN 0.098 nan 8.270 nan 0.000 0.466 87 R N 1.589 122.072 120.500 -0.028 0.000 2.215 87 R HA 0.324 4.663 4.340 -0.002 0.000 0.337 87 R C -0.688 175.609 176.300 -0.004 0.000 1.010 87 R CA -0.660 55.432 56.100 -0.013 0.000 0.871 87 R CB 1.709 32.004 30.300 -0.009 0.000 1.134 87 R HN 0.312 nan 8.270 nan 0.000 0.477 88 V N 2.396 122.306 119.914 -0.006 0.000 2.465 88 V HA 0.326 4.444 4.120 -0.002 0.000 0.279 88 V C 0.200 176.295 176.094 0.001 0.000 1.045 88 V CA -0.298 61.998 62.300 -0.006 0.000 0.938 88 V CB 1.587 33.400 31.823 -0.017 0.000 0.986 88 V HN 0.715 nan 8.190 nan 0.000 0.467 89 S N 2.271 117.974 115.700 0.004 0.000 2.599 89 S HA 0.881 5.350 4.470 -0.002 0.000 0.287 89 S C -0.343 174.274 174.600 0.028 0.000 1.105 89 S CA -0.522 57.687 58.200 0.015 0.000 0.899 89 S CB 2.029 65.236 63.200 0.011 0.000 1.100 89 S HN 1.078 nan 8.310 nan 0.000 0.482 90 A N 1.398 124.253 122.820 0.058 0.000 2.331 90 A HA 0.804 5.122 4.320 -0.002 0.000 0.320 90 A C -1.329 176.305 177.584 0.083 0.000 1.138 90 A CA -0.521 51.585 52.037 0.115 0.000 0.790 90 A CB 0.722 19.830 19.000 0.181 0.000 1.206 90 A HN 0.633 nan 8.150 nan 0.000 0.470 91 L N 3.488 124.769 121.223 0.096 0.000 2.325 91 L HA 0.646 4.985 4.340 -0.002 0.000 0.281 91 L C -1.004 175.908 176.870 0.069 0.000 1.004 91 L CA -0.253 54.627 54.840 0.066 0.000 0.823 91 L CB 1.787 43.880 42.059 0.056 0.000 1.236 91 L HN 0.403 nan 8.230 nan 0.000 0.415 92 V N 7.452 127.397 119.914 0.053 0.000 2.347 92 V HA 0.481 4.600 4.120 -0.002 0.000 0.280 92 V C -1.973 174.167 176.094 0.077 0.000 1.021 92 V CA -1.451 60.877 62.300 0.047 0.000 0.847 92 V CB 1.147 33.002 31.823 0.054 0.000 0.990 92 V HN 0.705 nan 8.190 nan 0.000 0.444 93 P HA 0.249 nan 4.420 nan 0.000 0.271 93 P C -2.661 174.801 177.300 0.270 0.000 1.218 93 P CA -1.375 61.814 63.100 0.149 0.000 0.780 93 P CB 0.300 32.082 31.700 0.136 0.000 0.901 94 P HA 0.161 nan 4.420 nan 0.000 0.276 94 P C 0.745 178.208 177.300 0.272 0.000 1.244 94 P CA 0.368 63.623 63.100 0.258 0.000 0.801 94 P CB 0.522 32.343 31.700 0.201 0.000 1.006 95 G N 0.356 109.243 108.800 0.145 0.000 2.218 95 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.216 95 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.216 95 G C 0.503 175.261 174.900 -0.236 0.000 0.994 95 G CA -0.206 44.856 45.100 -0.063 0.000 0.637 95 G HN 0.408 nan 8.290 nan 0.000 0.505 96 F N 1.025 120.878 119.950 -0.161 0.000 2.619 96 F HA 0.370 4.895 4.527 -0.002 0.000 0.293 96 F C 1.482 176.952 175.800 -0.550 0.000 1.119 96 F CA 0.777 58.541 58.000 -0.393 0.000 1.445 96 F CB 0.222 38.891 39.000 -0.552 0.000 1.119 96 F HN 0.290 nan 8.300 nan 0.000 0.573 97 H N -2.034 117.116 119.070 0.132 0.000 2.865 97 H HA 0.591 5.146 4.556 -0.002 0.000 0.372 97 H C 0.764 176.107 175.328 0.025 0.000 1.173 97 H CA -0.858 55.230 56.048 0.067 0.000 1.147 97 H CB 0.944 30.744 29.762 0.063 0.000 1.805 97 H HN 0.106 nan 8.280 nan 0.000 0.553 98 G N 0.306 109.190 108.800 0.140 0.000 2.596 98 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.295 98 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.295 98 G C 1.358 176.273 174.900 0.025 0.000 1.240 98 G CA 0.423 45.562 45.100 0.066 0.000 0.985 98 G HN 1.087 nan 8.290 nan 0.000 0.555 99 G N -0.033 108.773 108.800 0.010 0.000 2.572 99 G HA2 0.290 4.249 3.960 -0.002 0.000 0.216 99 G HA3 0.290 4.249 3.960 -0.002 0.000 0.216 99 G C 0.850 175.737 174.900 -0.021 0.000 1.133 99 G CA 1.163 46.256 45.100 -0.012 0.000 0.791 99 G HN 0.884 nan 8.290 nan 0.000 0.538 100 Q N 0.645 120.441 119.800 -0.007 0.000 2.283 100 Q HA 0.384 4.723 4.340 -0.002 0.000 0.301 100 Q C 0.479 176.467 176.000 -0.021 0.000 1.063 100 Q CA -0.170 55.626 55.803 -0.011 0.000 0.952 100 Q CB 0.776 29.530 28.738 0.025 0.000 1.166 100 Q HN 0.290 nan 8.270 nan 0.000 0.381 101 A N 3.383 126.206 122.820 0.005 0.000 2.332 101 A HA 0.416 4.735 4.320 -0.002 0.000 0.258 101 A C -0.316 177.338 177.584 0.116 0.000 1.087 101 A CA -0.553 51.504 52.037 0.034 0.000 0.802 101 A CB 0.417 19.473 19.000 0.093 0.000 1.042 101 A HN 0.712 nan 8.150 nan 0.000 0.489 102 L N 2.187 123.373 121.223 -0.062 0.000 2.375 102 L HA 0.360 4.699 4.340 -0.002 0.000 0.271 102 L C -1.865 174.896 176.870 -0.182 0.000 1.107 102 L CA -1.920 52.837 54.840 -0.139 0.000 0.806 102 L CB 1.256 42.998 42.059 -0.528 0.000 1.146 102 L HN 0.507 nan 8.230 nan 0.000 0.447 103 P HA 0.025 nan 4.420 nan 0.000 0.271 103 P C -0.110 177.125 177.300 -0.109 0.000 1.216 103 P CA -0.205 62.580 63.100 -0.526 0.000 0.776 103 P CB 1.249 32.830 31.700 -0.199 0.000 0.881 104 A N 3.449 126.143 122.820 -0.210 0.000 1.930 104 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 104 A C 1.100 178.829 177.584 0.243 0.000 1.175 104 A CA 1.965 54.023 52.037 0.035 0.000 0.627 104 A CB -0.939 18.033 19.000 -0.046 0.000 0.815 104 A HN 0.723 nan 8.150 nan 0.000 0.443 105 T N -5.841 108.777 114.554 0.106 0.000 2.816 105 T HA 0.443 4.792 4.350 -0.002 0.000 0.299 105 T C 0.447 175.163 174.700 0.028 0.000 1.230 105 T CA -0.071 62.068 62.100 0.065 0.000 1.007 105 T CB 0.646 69.535 68.868 0.034 0.000 1.289 105 T HN 0.201 nan 8.240 nan 0.000 0.508 106 L N 1.078 122.301 121.223 -0.000 0.000 2.083 106 L HA 0.066 4.405 4.340 -0.002 0.000 0.209 106 L C 2.493 179.382 176.870 0.031 0.000 1.083 106 L CA 2.312 57.157 54.840 0.008 0.000 0.752 106 L CB -1.336 40.725 42.059 0.003 0.000 0.899 106 L HN 0.970 nan 8.230 nan 0.000 0.433 107 T N -1.258 113.317 114.554 0.034 0.000 2.708 107 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 107 T C 1.981 176.705 174.700 0.040 0.000 1.037 107 T CA 1.634 63.760 62.100 0.043 0.000 1.146 107 T CB -0.387 68.505 68.868 0.040 0.000 0.865 107 T HN 0.194 nan 8.240 nan 0.000 0.435 108 V N 1.698 121.622 119.914 0.017 0.000 2.287 108 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 108 V C 2.418 178.538 176.094 0.043 0.000 1.053 108 V CA 1.614 63.913 62.300 -0.002 0.000 1.027 108 V CB -0.759 30.991 31.823 -0.122 0.000 0.646 108 V HN 0.335 nan 8.190 nan 0.000 0.447 109 L N 0.024 121.269 121.223 0.036 0.000 1.989 109 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 109 L C 2.377 179.309 176.870 0.104 0.000 1.071 109 L CA 2.022 56.922 54.840 0.100 0.000 0.749 109 L CB -0.663 41.450 42.059 0.090 0.000 0.890 109 L HN 0.124 nan 8.230 nan 0.000 0.431 110 V N 0.832 120.790 119.914 0.075 0.000 2.343 110 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 110 V C 2.831 178.970 176.094 0.075 0.000 1.051 110 V CA 2.277 64.619 62.300 0.070 0.000 1.036 110 V CB -0.928 30.935 31.823 0.067 0.000 0.654 110 V HN 0.692 nan 8.190 nan 0.000 0.451 111 R N -0.022 120.525 120.500 0.078 0.000 2.115 111 R HA -0.073 4.266 4.340 -0.002 0.000 0.226 111 R C 2.241 178.594 176.300 0.087 0.000 1.100 111 R CA 1.720 57.866 56.100 0.076 0.000 0.980 111 R CB -0.768 29.574 30.300 0.069 0.000 0.875 111 R HN 0.357 nan 8.270 nan 0.000 0.445 112 S N 1.326 117.102 115.700 0.127 0.000 2.359 112 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 112 S C 1.882 176.534 174.600 0.087 0.000 1.035 112 S CA 1.443 59.725 58.200 0.135 0.000 1.018 112 S CB -0.233 63.112 63.200 0.241 0.000 0.876 112 S HN 0.259 nan 8.310 nan 0.000 0.448 113 L N 0.861 122.138 121.223 0.089 0.000 2.056 113 L HA -0.070 4.269 4.340 -0.002 0.000 0.207 113 L C 2.767 179.661 176.870 0.041 0.000 1.078 113 L CA 1.137 56.016 54.840 0.064 0.000 0.749 113 L CB -0.647 41.453 42.059 0.069 0.000 0.901 113 L HN 0.309 nan 8.230 nan 0.000 0.433 114 A N -0.197 122.650 122.820 0.045 0.000 1.933 114 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 114 A C 1.896 179.484 177.584 0.007 0.000 1.175 114 A CA 1.834 53.888 52.037 0.029 0.000 0.628 114 A CB -0.499 18.526 19.000 0.043 0.000 0.814 114 A HN 0.337 nan 8.150 nan 0.000 0.444 115 D N -0.166 120.245 120.400 0.017 0.000 2.133 115 D HA -0.131 4.508 4.640 -0.002 0.000 0.195 115 D C 2.052 178.343 176.300 -0.016 0.000 0.997 115 D CA 1.599 55.601 54.000 0.004 0.000 0.840 115 D CB -0.405 40.405 40.800 0.017 0.000 0.947 115 D HN 0.238 nan 8.370 nan 0.000 0.452 116 V N 0.444 120.351 119.914 -0.011 0.000 2.307 116 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 116 V C 2.666 178.727 176.094 -0.054 0.000 1.045 116 V CA 0.918 63.204 62.300 -0.024 0.000 1.024 116 V CB -0.432 31.386 31.823 -0.008 0.000 0.651 116 V HN 0.048 nan 8.190 nan 0.000 0.449 117 V N -0.012 119.865 119.914 -0.063 0.000 2.287 117 V HA -0.385 3.734 4.120 -0.002 0.000 0.248 117 V C 2.452 178.417 176.094 -0.215 0.000 1.053 117 V CA 2.529 64.748 62.300 -0.134 0.000 1.027 117 V CB -0.769 30.987 31.823 -0.112 0.000 0.646 117 V HN 0.653 nan 8.190 nan 0.000 0.447 118 Q N 0.291 119.999 119.800 -0.153 0.000 2.045 118 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 118 Q C 2.197 178.122 176.000 -0.124 0.000 0.991 118 Q CA 2.657 58.375 55.803 -0.142 0.000 0.851 118 Q CB -0.432 28.266 28.738 -0.066 0.000 0.911 118 Q HN 0.611 nan 8.270 nan 0.000 0.418 119 A N -0.057 122.712 122.820 -0.085 0.000 1.972 119 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 119 A C 1.883 179.420 177.584 -0.077 0.000 1.169 119 A CA 1.729 53.726 52.037 -0.065 0.000 0.635 119 A CB -0.608 18.365 19.000 -0.044 0.000 0.810 119 A HN 0.553 nan 8.150 nan 0.000 0.446 120 E N -0.133 120.008 120.200 -0.100 0.000 2.107 120 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 120 E C 1.826 178.353 176.600 -0.122 0.000 0.982 120 E CA 1.652 57.993 56.400 -0.097 0.000 0.809 120 E CB -0.158 29.485 29.700 -0.096 0.000 0.756 120 E HN 0.520 nan 8.360 nan 0.000 0.459 121 V N -3.023 116.767 119.914 -0.206 0.000 3.354 121 V HA 0.402 4.521 4.120 -0.002 0.000 0.258 121 V C 1.494 177.514 176.094 -0.123 0.000 1.159 121 V CA 0.532 62.695 62.300 -0.230 0.000 1.125 121 V CB -0.572 30.893 31.823 -0.597 0.000 0.774 121 V HN 0.321 nan 8.190 nan 0.000 0.464 122 A N 2.843 125.599 122.820 -0.106 0.000 5.393 122 A HA -0.425 3.894 4.320 -0.002 0.000 0.342 122 A C 1.319 178.892 177.584 -0.017 0.000 1.698 122 A CA 2.476 54.482 52.037 -0.051 0.000 0.727 122 A CB -2.111 16.872 19.000 -0.027 0.000 1.446 122 A HN 1.027 nan 8.150 nan 0.000 0.408 123 D N 0.626 121.035 120.400 0.015 0.000 2.342 123 D HA 0.406 5.045 4.640 -0.002 0.000 0.221 123 D C 0.801 177.149 176.300 0.080 0.000 1.101 123 D CA 0.933 54.962 54.000 0.049 0.000 0.837 123 D CB -1.179 39.642 40.800 0.035 0.000 0.938 123 D HN 0.951 nan 8.370 nan 0.000 0.508 124 G N -0.086 108.763 108.800 0.082 0.000 2.599 124 G HA2 0.193 4.152 3.960 -0.002 0.000 0.264 124 G HA3 0.193 4.152 3.960 -0.002 0.000 0.264 124 G C -0.402 174.631 174.900 0.222 0.000 1.200 124 G CA -0.617 44.550 45.100 0.112 0.000 0.896 124 G HN 0.121 nan 8.290 nan 0.000 0.536 125 E N -0.689 119.632 120.200 0.203 0.000 2.338 125 E HA 0.461 4.810 4.350 -0.002 0.000 0.272 125 E C -0.585 176.257 176.600 0.403 0.000 1.029 125 E CA -0.094 56.466 56.400 0.267 0.000 0.872 125 E CB 0.583 30.425 29.700 0.237 0.000 1.015 125 E HN 0.377 nan 8.360 nan 0.000 0.417 126 F N 1.127 121.197 119.950 0.200 0.000 2.686 126 F HA 0.827 5.352 4.527 -0.002 0.000 0.311 126 F C -1.473 174.432 175.800 0.175 0.000 1.128 126 F CA -0.978 57.130 58.000 0.179 0.000 0.946 126 F CB 1.013 40.062 39.000 0.081 0.000 1.336 126 F HN 0.420 nan 8.300 nan 0.000 0.457 127 A N 1.660 124.590 122.820 0.183 0.000 2.566 127 A HA 0.882 5.201 4.320 -0.002 0.000 0.292 127 A C -2.147 175.548 177.584 0.185 0.000 1.112 127 A CA -0.939 51.129 52.037 0.052 0.000 0.707 127 A CB 1.809 20.905 19.000 0.160 0.000 1.302 127 A HN 0.874 nan 8.150 nan 0.000 0.409 128 L N 0.019 121.317 121.223 0.125 0.000 2.341 128 L HA 0.905 5.244 4.340 -0.002 0.000 0.267 128 L C 0.212 177.115 176.870 0.055 0.000 1.009 128 L CA -0.306 54.602 54.840 0.113 0.000 0.819 128 L CB 2.227 44.360 42.059 0.123 0.000 1.323 128 L HN 1.074 nan 8.230 nan 0.000 0.425 129 A N 0.676 123.496 122.820 -0.001 0.000 2.587 129 A HA 0.961 5.280 4.320 -0.002 0.000 0.293 129 A C -0.847 176.683 177.584 -0.089 0.000 1.087 129 A CA -0.131 51.872 52.037 -0.058 0.000 0.692 129 A CB 1.957 20.901 19.000 -0.094 0.000 1.291 129 A HN 0.782 nan 8.150 nan 0.000 0.407 130 G N -0.072 108.685 108.800 -0.071 0.000 2.720 130 G HA2 0.527 4.486 3.960 -0.002 0.000 0.295 130 G HA3 0.527 4.486 3.960 -0.002 0.000 0.295 130 G C -1.520 173.410 174.900 0.049 0.000 1.437 130 G CA -0.491 44.616 45.100 0.012 0.000 0.886 130 G HN 0.959 nan 8.290 nan 0.000 0.509 131 H N 1.549 120.680 119.070 0.102 0.000 2.562 131 H HA 0.519 5.074 4.556 -0.002 0.000 0.314 131 H C 0.977 176.275 175.328 -0.050 0.000 1.079 131 H CA 0.926 56.980 56.048 0.010 0.000 1.349 131 H CB 1.373 31.193 29.762 0.097 0.000 1.432 131 H HN 0.817 nan 8.280 nan 0.000 0.479 132 S N 2.856 118.222 115.700 -0.556 0.000 4.114 132 S HA -0.376 4.093 4.470 -0.002 0.000 0.618 132 S C 2.070 176.492 174.600 -0.296 0.000 1.937 132 S CA 2.679 60.643 58.200 -0.393 0.000 4.228 132 S CB -1.711 61.279 63.200 -0.349 0.000 0.216 132 S HN 0.981 nan 8.310 nan 0.000 0.528 133 S N 1.489 117.033 115.700 -0.260 0.000 2.400 133 S HA 0.010 4.479 4.470 -0.002 0.000 0.232 133 S C 2.064 176.536 174.600 -0.215 0.000 1.025 133 S CA 1.937 59.967 58.200 -0.282 0.000 0.993 133 S CB -1.463 61.614 63.200 -0.204 0.000 0.808 133 S HN 1.527 nan 8.310 nan 0.000 0.478 134 G N 1.220 109.952 108.800 -0.113 0.000 2.443 134 G HA2 0.142 4.101 3.960 -0.002 0.000 0.219 134 G HA3 0.142 4.101 3.960 -0.002 0.000 0.219 134 G C 1.352 176.216 174.900 -0.061 0.000 1.131 134 G CA 0.544 45.622 45.100 -0.037 0.000 0.775 134 G HN 0.652 nan 8.290 nan 0.000 0.547 135 G N 0.499 109.231 108.800 -0.114 0.000 2.402 135 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.216 135 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.216 135 G C 1.756 176.551 174.900 -0.175 0.000 1.162 135 G CA 1.106 46.133 45.100 -0.122 0.000 0.777 135 G HN 0.292 nan 8.290 nan 0.000 0.539 136 V N 0.667 120.353 119.914 -0.380 0.000 2.261 136 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 136 V C 3.027 178.817 176.094 -0.506 0.000 1.047 136 V CA 1.623 63.452 62.300 -0.785 0.000 1.015 136 V CB -0.520 30.656 31.823 -1.077 0.000 0.642 136 V HN 0.239 nan 8.190 nan 0.000 0.446 137 V N 0.238 119.965 119.914 -0.312 0.000 2.427 137 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 137 V C 2.674 178.746 176.094 -0.036 0.000 1.051 137 V CA 1.765 63.973 62.300 -0.153 0.000 1.048 137 V CB -1.093 30.671 31.823 -0.098 0.000 0.666 137 V HN 0.553 nan 8.190 nan 0.000 0.456 138 A N -0.868 121.942 122.820 -0.016 0.000 1.933 138 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 138 A C 2.144 179.779 177.584 0.086 0.000 1.175 138 A CA 2.014 54.076 52.037 0.041 0.000 0.628 138 A CB -0.749 18.271 19.000 0.034 0.000 0.814 138 A HN 0.643 nan 8.150 nan 0.000 0.444 139 Y N 0.596 120.892 120.300 -0.006 0.000 2.145 139 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 139 Y C 2.428 178.399 175.900 0.119 0.000 1.145 139 Y CA 2.186 60.338 58.100 0.088 0.000 1.148 139 Y CB 0.021 38.596 38.460 0.191 0.000 0.981 139 Y HN 0.298 nan 8.280 nan 0.000 0.507 140 E N -0.303 120.069 120.200 0.286 0.000 2.072 140 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 140 E C 2.452 179.110 176.600 0.097 0.000 0.985 140 E CA 1.349 57.879 56.400 0.218 0.000 0.801 140 E CB -0.692 29.113 29.700 0.174 0.000 0.750 140 E HN 0.411 nan 8.360 nan 0.000 0.452 141 V N 1.807 121.764 119.914 0.072 0.000 2.332 141 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 141 V C 2.471 178.603 176.094 0.063 0.000 1.055 141 V CA 1.918 64.258 62.300 0.066 0.000 1.038 141 V CB -0.939 30.925 31.823 0.068 0.000 0.651 141 V HN 0.255 nan 8.190 nan 0.000 0.450 142 A N -0.305 122.535 122.820 0.034 0.000 1.908 142 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 142 A C 2.395 179.954 177.584 -0.042 0.000 1.181 142 A CA 1.781 53.819 52.037 0.002 0.000 0.627 142 A CB -0.517 18.437 19.000 -0.078 0.000 0.818 142 A HN 0.477 nan 8.150 nan 0.000 0.445 143 R N -0.869 119.577 120.500 -0.090 0.000 2.091 143 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 143 R C 2.246 178.552 176.300 0.011 0.000 1.136 143 R CA 1.637 57.702 56.100 -0.057 0.000 0.959 143 R CB -0.317 29.975 30.300 -0.012 0.000 0.856 143 R HN 0.618 nan 8.270 nan 0.000 0.437 144 E N 1.213 121.436 120.200 0.038 0.000 2.051 144 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 144 E C 1.997 178.628 176.600 0.052 0.000 0.991 144 E CA 1.246 57.675 56.400 0.050 0.000 0.799 144 E CB -0.309 29.426 29.700 0.058 0.000 0.748 144 E HN 0.244 nan 8.360 nan 0.000 0.449 145 L N 0.390 121.655 121.223 0.069 0.000 2.083 145 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 145 L C 2.495 179.417 176.870 0.087 0.000 1.083 145 L CA 1.577 56.476 54.840 0.097 0.000 0.752 145 L CB -0.482 41.688 42.059 0.185 0.000 0.899 145 L HN 0.203 nan 8.230 nan 0.000 0.433 146 E N 0.198 120.433 120.200 0.057 0.000 2.110 146 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 146 E C 2.265 178.882 176.600 0.028 0.000 0.988 146 E CA 1.110 57.529 56.400 0.031 0.000 0.804 146 E CB -0.122 29.576 29.700 -0.004 0.000 0.745 146 E HN 0.510 nan 8.360 nan 0.000 0.458 147 A N 0.922 123.760 122.820 0.030 0.000 2.067 147 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 147 A C 1.924 179.527 177.584 0.031 0.000 1.158 147 A CA 0.902 52.957 52.037 0.029 0.000 0.661 147 A CB -0.135 18.884 19.000 0.031 0.000 0.801 147 A HN 0.016 nan 8.150 nan 0.000 0.452 148 R N -1.636 118.887 120.500 0.038 0.000 2.317 148 R HA 0.253 4.592 4.340 -0.002 0.000 0.208 148 R C 1.227 177.549 176.300 0.038 0.000 0.914 148 R CA 0.733 56.855 56.100 0.036 0.000 1.060 148 R CB 0.138 30.460 30.300 0.038 0.000 1.015 148 R HN 0.641 nan 8.270 nan 0.000 0.498 149 G N -0.281 108.543 108.800 0.041 0.000 2.176 149 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.232 149 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.232 149 G C -0.174 174.760 174.900 0.056 0.000 0.986 149 G CA -0.475 44.648 45.100 0.039 0.000 0.643 149 G HN 0.043 nan 8.290 nan 0.000 0.522 150 L N 0.749 122.024 121.223 0.086 0.000 2.468 150 L HA 0.761 5.100 4.340 -0.002 0.000 0.254 150 L C 0.919 177.855 176.870 0.109 0.000 1.171 150 L CA 0.568 55.495 54.840 0.146 0.000 0.809 150 L CB 1.402 43.609 42.059 0.247 0.000 1.155 150 L HN 0.667 nan 8.230 nan 0.000 0.473 151 A N 1.635 124.511 122.820 0.094 0.000 3.030 151 A HA 0.573 4.892 4.320 -0.002 0.000 0.335 151 A C -2.476 174.930 177.584 -0.296 0.000 1.089 151 A CA -1.186 50.815 52.037 -0.060 0.000 0.807 151 A CB -0.403 18.569 19.000 -0.047 0.000 1.099 151 A HN 0.424 nan 8.150 nan 0.000 0.474 152 P HA 0.075 nan 4.420 nan 0.000 0.268 152 P C 0.366 177.354 177.300 -0.519 0.000 1.204 152 P CA -0.088 62.448 63.100 -0.939 0.000 0.768 152 P CB 0.852 32.185 31.700 -0.612 0.000 0.842 153 R N 1.438 121.603 120.500 -0.558 0.000 2.276 153 R HA 0.205 4.544 4.340 -0.002 0.000 0.203 153 R C 1.221 177.323 176.300 -0.330 0.000 1.017 153 R CA 0.500 56.303 56.100 -0.494 0.000 1.010 153 R CB -0.436 29.332 30.300 -0.886 0.000 0.900 153 R HN 0.749 nan 8.270 nan 0.000 0.469 154 G N -1.076 107.628 108.800 -0.161 0.000 2.387 154 G HA2 0.325 4.284 3.960 -0.002 0.000 0.294 154 G HA3 0.325 4.284 3.960 -0.002 0.000 0.294 154 G C -1.810 173.199 174.900 0.182 0.000 1.509 154 G CA -0.708 44.498 45.100 0.177 0.000 0.806 154 G HN -0.099 nan 8.290 nan 0.000 0.546 155 V N 0.169 120.207 119.914 0.206 0.000 2.531 155 V HA 0.649 4.768 4.120 -0.002 0.000 0.301 155 V C -0.209 175.860 176.094 -0.043 0.000 1.034 155 V CA -0.781 61.570 62.300 0.085 0.000 0.865 155 V CB 1.663 33.533 31.823 0.079 0.000 0.995 155 V HN 0.732 nan 8.190 nan 0.000 0.424 156 V N 6.210 126.072 119.914 -0.087 0.000 2.417 156 V HA 0.537 4.655 4.120 -0.002 0.000 0.291 156 V C -0.526 175.476 176.094 -0.153 0.000 1.024 156 V CA -0.503 61.664 62.300 -0.222 0.000 0.861 156 V CB 1.502 33.201 31.823 -0.207 0.000 0.985 156 V HN 0.626 nan 8.190 nan 0.000 0.436 157 L N 6.221 127.327 121.223 -0.195 0.000 2.322 157 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 157 L C -0.331 176.276 176.870 -0.438 0.000 1.014 157 L CA -0.037 54.661 54.840 -0.236 0.000 0.815 157 L CB 1.659 43.630 42.059 -0.146 0.000 1.247 157 L HN 0.458 nan 8.230 nan 0.000 0.421 158 I N 2.692 123.044 120.570 -0.363 0.000 2.354 158 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 158 I C -0.063 175.786 176.117 -0.447 0.000 1.007 158 I CA -0.413 60.666 61.300 -0.369 0.000 1.167 158 I CB 1.137 39.078 38.000 -0.099 0.000 1.320 158 I HN 0.649 nan 8.210 nan 0.000 0.458 159 D N 3.547 123.596 120.400 -0.585 0.000 2.837 159 D HA -0.177 4.462 4.640 -0.002 0.000 0.230 159 D C -0.056 176.260 176.300 0.027 0.000 1.152 159 D CA 0.691 54.578 54.000 -0.189 0.000 0.736 159 D CB -0.379 40.423 40.800 0.004 0.000 1.084 159 D HN 0.469 nan 8.370 nan 0.000 0.429 160 S N 0.094 115.718 115.700 -0.127 0.000 2.562 160 S HA 0.468 4.937 4.470 -0.002 0.000 0.281 160 S C 0.019 174.780 174.600 0.268 0.000 1.333 160 S CA -0.095 58.109 58.200 0.006 0.000 1.052 160 S CB 0.598 63.765 63.200 -0.055 0.000 0.884 160 S HN 0.397 nan 8.310 nan 0.000 0.506 161 Y N -0.860 119.469 120.300 0.048 0.000 2.644 161 Y HA 0.810 5.358 4.550 -0.002 0.000 0.338 161 Y C -0.547 175.304 175.900 -0.082 0.000 1.119 161 Y CA -1.235 56.869 58.100 0.007 0.000 1.060 161 Y CB 1.265 39.663 38.460 -0.104 0.000 1.294 161 Y HN 0.450 nan 8.280 nan 0.000 0.472 162 S N 1.326 117.038 115.700 0.022 0.000 2.677 162 S HA 0.617 5.086 4.470 -0.002 0.000 0.283 162 S C -1.928 172.698 174.600 0.044 0.000 1.159 162 S CA -0.568 57.619 58.200 -0.022 0.000 1.001 162 S CB 0.120 63.422 63.200 0.170 0.000 1.032 162 S HN 0.470 nan 8.310 nan 0.000 0.487 163 F N 4.380 124.394 119.950 0.106 0.000 2.438 163 F HA 0.347 4.872 4.527 -0.002 0.000 0.356 163 F C 0.866 176.730 175.800 0.107 0.000 1.099 163 F CA -1.117 56.914 58.000 0.051 0.000 1.185 163 F CB 0.770 39.751 39.000 -0.032 0.000 1.115 163 F HN 0.489 nan 8.300 nan 0.000 0.526 164 D N 1.591 122.208 120.400 0.362 0.000 2.350 164 D HA 0.573 5.212 4.640 -0.002 0.000 0.245 164 D C 0.416 176.825 176.300 0.182 0.000 1.036 164 D CA -0.423 53.709 54.000 0.220 0.000 0.848 164 D CB 2.062 42.966 40.800 0.174 0.000 1.307 164 D HN 0.788 nan 8.370 nan 0.000 0.469 165 G N 1.998 110.869 108.800 0.119 0.000 2.693 165 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.226 165 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.226 165 G C 0.190 175.135 174.900 0.075 0.000 1.354 165 G CA 0.180 45.332 45.100 0.086 0.000 0.873 165 G HN 0.559 nan 8.290 nan 0.000 0.562 166 D N 0.762 121.192 120.400 0.051 0.000 2.323 166 D HA 0.401 5.040 4.640 -0.002 0.000 0.209 166 D C 1.586 177.892 176.300 0.008 0.000 0.973 166 D CA 2.505 56.523 54.000 0.029 0.000 0.874 166 D CB -0.465 40.348 40.800 0.021 0.000 0.930 166 D HN 2.001 nan 8.370 nan 0.000 0.521 167 G N -1.428 107.388 108.800 0.028 0.000 2.785 167 G HA2 0.183 4.142 3.960 -0.002 0.000 0.685 167 G HA3 0.183 4.142 3.960 -0.002 0.000 0.685 167 G C 0.349 175.250 174.900 0.001 0.000 1.480 167 G CA -0.385 44.720 45.100 0.008 0.000 0.915 167 G HN 0.581 nan 8.290 nan 0.000 0.576 168 G N -0.751 108.062 108.800 0.021 0.000 3.259 168 G HA2 0.648 4.607 3.960 -0.002 0.000 0.178 168 G HA3 0.648 4.607 3.960 -0.002 0.000 0.178 168 G C 1.054 175.967 174.900 0.022 0.000 1.129 168 G CA 0.688 45.800 45.100 0.019 0.000 0.816 168 G HN 0.937 nan 8.290 nan 0.000 0.634 169 R N 0.410 120.929 120.500 0.032 0.000 2.091 169 R HA -0.048 4.291 4.340 -0.002 0.000 0.238 169 R C -0.367 175.980 176.300 0.079 0.000 1.136 169 R CA 2.007 58.129 56.100 0.037 0.000 0.959 169 R CB -1.008 29.309 30.300 0.027 0.000 0.856 169 R HN 0.248 nan 8.270 nan 0.000 0.437 170 P HA -0.184 nan 4.420 nan 0.000 0.215 170 P C 0.792 178.330 177.300 0.398 0.000 1.157 170 P CA 1.357 64.599 63.100 0.236 0.000 0.868 170 P CB -0.114 31.692 31.700 0.176 0.000 0.788 171 E N 0.052 120.421 120.200 0.282 0.000 2.058 171 E HA -0.245 4.103 4.350 -0.002 0.000 0.194 171 E C 1.897 178.414 176.600 -0.138 0.000 0.997 171 E CA 1.260 57.568 56.400 -0.154 0.000 0.801 171 E CB -0.256 29.145 29.700 -0.498 0.000 0.746 171 E HN 0.292 nan 8.360 nan 0.000 0.450 172 E N 0.267 120.432 120.200 -0.059 0.000 2.085 172 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 172 E C 2.307 178.919 176.600 0.019 0.000 0.994 172 E CA 1.158 57.539 56.400 -0.031 0.000 0.801 172 E CB -0.099 29.591 29.700 -0.017 0.000 0.743 172 E HN 0.355 nan 8.360 nan 0.000 0.453 173 L N -0.139 121.132 121.223 0.080 0.000 2.056 173 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 173 L C 2.435 179.394 176.870 0.148 0.000 1.078 173 L CA 0.765 55.668 54.840 0.105 0.000 0.749 173 L CB -0.381 41.754 42.059 0.126 0.000 0.901 173 L HN 0.118 nan 8.230 nan 0.000 0.433 174 F N 1.169 121.143 119.950 0.040 0.000 2.134 174 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 174 F C 2.682 178.445 175.800 -0.062 0.000 1.097 174 F CA 1.454 59.449 58.000 -0.009 0.000 1.264 174 F CB -0.225 38.740 39.000 -0.060 0.000 1.001 174 F HN -0.138 nan 8.300 nan 0.000 0.479 175 R N -0.800 119.656 120.500 -0.073 0.000 2.096 175 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 175 R C 2.592 178.833 176.300 -0.100 0.000 1.127 175 R CA 1.398 57.440 56.100 -0.098 0.000 0.968 175 R CB -0.817 29.484 30.300 0.002 0.000 0.861 175 R HN 0.262 nan 8.270 nan 0.000 0.440 176 S N 0.352 116.012 115.700 -0.065 0.000 2.368 176 S HA -0.089 4.379 4.470 -0.002 0.000 0.224 176 S C 2.039 176.586 174.600 -0.090 0.000 1.029 176 S CA 1.082 59.249 58.200 -0.054 0.000 0.988 176 S CB -0.092 63.089 63.200 -0.032 0.000 0.838 176 S HN 0.438 nan 8.310 nan 0.000 0.462 177 A N 1.387 124.137 122.820 -0.116 0.000 1.902 177 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 177 A C 2.179 179.634 177.584 -0.216 0.000 1.181 177 A CA 1.332 53.294 52.037 -0.125 0.000 0.623 177 A CB -0.741 18.213 19.000 -0.076 0.000 0.818 177 A HN 0.568 nan 8.150 nan 0.000 0.443 178 L N -0.639 120.352 121.223 -0.387 0.000 2.017 178 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 178 L C 2.542 179.001 176.870 -0.684 0.000 1.073 178 L CA 1.756 56.279 54.840 -0.528 0.000 0.745 178 L CB -0.645 41.033 42.059 -0.634 0.000 0.894 178 L HN 0.553 nan 8.230 nan 0.000 0.432 179 N N 0.213 118.744 118.700 -0.282 0.000 2.104 179 N HA -0.268 4.471 4.740 -0.002 0.000 0.190 179 N C 1.758 177.263 175.510 -0.007 0.000 1.024 179 N CA 1.508 54.569 53.050 0.019 0.000 0.853 179 N CB 0.041 38.621 38.487 0.156 0.000 1.008 179 N HN 0.202 nan 8.380 nan 0.000 0.424 180 E N -0.124 120.025 120.200 -0.085 0.000 2.085 180 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 180 E C 1.967 178.499 176.600 -0.114 0.000 0.994 180 E CA 1.183 57.545 56.400 -0.063 0.000 0.801 180 E CB 0.085 29.747 29.700 -0.063 0.000 0.743 180 E HN 0.312 nan 8.360 nan 0.000 0.453 181 R N -0.450 119.877 120.500 -0.288 0.000 2.075 181 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 181 R C 2.250 178.394 176.300 -0.260 0.000 1.126 181 R CA 0.995 56.823 56.100 -0.454 0.000 0.963 181 R CB -0.621 29.027 30.300 -1.086 0.000 0.858 181 R HN 0.250 nan 8.270 nan 0.000 0.435 182 F N 0.975 120.837 119.950 -0.148 0.000 2.069 182 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 182 F C 2.605 178.439 175.800 0.057 0.000 1.113 182 F CA 0.657 58.648 58.000 -0.016 0.000 1.214 182 F CB -1.286 37.757 39.000 0.071 0.000 0.978 182 F HN -0.259 nan 8.300 nan 0.000 0.474 183 V N -0.149 119.917 119.914 0.255 0.000 2.427 183 V HA -0.249 3.869 4.120 -0.002 0.000 0.248 183 V C 2.369 178.537 176.094 0.122 0.000 1.051 183 V CA 2.019 64.432 62.300 0.189 0.000 1.048 183 V CB -0.594 31.345 31.823 0.195 0.000 0.666 183 V HN 0.233 nan 8.190 nan 0.000 0.456 184 E N -0.135 120.115 120.200 0.083 0.000 2.072 184 E HA -0.259 4.090 4.350 -0.002 0.000 0.191 184 E C 2.058 178.697 176.600 0.065 0.000 0.985 184 E CA 1.617 58.045 56.400 0.047 0.000 0.801 184 E CB -0.536 29.168 29.700 0.007 0.000 0.750 184 E HN 0.650 nan 8.360 nan 0.000 0.452 185 Y N 0.604 120.889 120.300 -0.025 0.000 2.128 185 Y HA -0.183 4.366 4.550 -0.001 0.000 0.284 185 Y C 1.921 177.823 175.900 0.003 0.000 1.154 185 Y CA 1.980 60.069 58.100 -0.017 0.000 1.149 185 Y CB -0.240 38.211 38.460 -0.015 0.000 0.976 185 Y HN 0.072 nan 8.280 nan 0.000 0.505 186 L N -0.228 121.057 121.223 0.103 0.000 2.046 186 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 186 L C 2.757 179.599 176.870 -0.048 0.000 1.077 186 L CA 1.749 56.599 54.840 0.016 0.000 0.747 186 L CB -0.554 41.556 42.059 0.084 0.000 0.896 186 L HN 0.157 nan 8.230 nan 0.000 0.432 187 R N 0.342 120.832 120.500 -0.017 0.000 2.120 187 R HA -0.146 4.192 4.340 -0.002 0.000 0.234 187 R C 2.251 178.510 176.300 -0.068 0.000 1.123 187 R CA 1.175 57.259 56.100 -0.027 0.000 0.975 187 R CB -0.085 30.214 30.300 -0.001 0.000 0.866 187 R HN 0.347 nan 8.270 nan 0.000 0.446 188 L N -0.212 120.943 121.223 -0.112 0.000 2.179 188 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 188 L C 2.032 178.786 176.870 -0.194 0.000 1.096 188 L CA 1.474 56.230 54.840 -0.141 0.000 0.779 188 L CB -0.189 41.785 42.059 -0.143 0.000 0.922 188 L HN 0.311 nan 8.230 nan 0.000 0.443 189 T N -3.451 110.929 114.554 -0.290 0.000 3.188 189 T HA 0.218 4.567 4.350 -0.002 0.000 0.250 189 T C 1.396 176.011 174.700 -0.142 0.000 1.077 189 T CA 0.305 62.243 62.100 -0.270 0.000 0.967 189 T CB 0.176 68.793 68.868 -0.419 0.000 1.006 189 T HN 0.437 nan 8.240 nan 0.000 0.552 190 G N 1.039 109.777 108.800 -0.102 0.000 2.187 190 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.261 190 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.261 190 G C 0.583 175.460 174.900 -0.038 0.000 1.000 190 G CA -0.098 44.968 45.100 -0.057 0.000 0.718 190 G HN 1.133 nan 8.290 nan 0.000 0.519 191 G N -0.117 108.656 108.800 -0.045 0.000 2.257 191 G HA2 0.532 4.491 3.960 -0.002 0.000 0.235 191 G HA3 0.532 4.491 3.960 -0.002 0.000 0.235 191 G C 0.830 175.733 174.900 0.005 0.000 1.225 191 G CA 0.665 45.759 45.100 -0.010 0.000 0.878 191 G HN 1.284 nan 8.290 nan 0.000 0.505 192 G N 0.352 109.162 108.800 0.017 0.000 3.107 192 G HA2 0.461 4.420 3.960 -0.002 0.000 0.232 192 G HA3 0.461 4.420 3.960 -0.002 0.000 0.232 192 G C 0.287 175.197 174.900 0.017 0.000 1.339 192 G CA -0.557 44.553 45.100 0.017 0.000 1.033 192 G HN 0.861 nan 8.290 nan 0.000 0.567 193 N N 0.000 118.708 118.700 0.012 0.000 2.686 193 N HA -0.143 4.596 4.740 -0.002 0.000 0.261 193 N C 1.379 176.877 175.510 -0.021 0.000 1.001 193 N CA 0.430 53.480 53.050 -0.000 0.000 0.764 193 N CB -0.597 37.892 38.487 0.004 0.000 0.898 193 N HN 0.380 nan 8.380 nan 0.000 0.544 194 L N -0.204 121.006 121.223 -0.021 0.000 1.989 194 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 194 L C 2.260 179.066 176.870 -0.106 0.000 1.071 194 L CA 1.638 56.443 54.840 -0.059 0.000 0.749 194 L CB -0.409 41.624 42.059 -0.044 0.000 0.890 194 L HN 0.299 nan 8.230 nan 0.000 0.431 195 S N -0.839 114.818 115.700 -0.070 0.000 2.382 195 S HA -0.280 4.188 4.470 -0.002 0.000 0.228 195 S C 1.823 176.350 174.600 -0.121 0.000 1.027 195 S CA 1.485 59.634 58.200 -0.086 0.000 0.991 195 S CB -0.197 62.983 63.200 -0.034 0.000 0.823 195 S HN 0.419 nan 8.310 nan 0.000 0.469 196 Q N 0.809 120.544 119.800 -0.109 0.000 2.050 196 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 196 Q C 2.218 178.097 176.000 -0.202 0.000 0.980 196 Q CA 1.327 57.044 55.803 -0.144 0.000 0.840 196 Q CB -0.031 28.644 28.738 -0.106 0.000 0.898 196 Q HN 0.420 nan 8.270 nan 0.000 0.424 197 R N -0.205 120.208 120.500 -0.144 0.000 2.075 197 R HA -0.040 4.299 4.340 -0.002 0.000 0.232 197 R C 2.336 178.560 176.300 -0.126 0.000 1.126 197 R CA 1.555 57.600 56.100 -0.092 0.000 0.963 197 R CB -0.170 30.124 30.300 -0.011 0.000 0.858 197 R HN 0.338 nan 8.270 nan 0.000 0.435 198 I N 0.334 120.798 120.570 -0.176 0.000 2.286 198 I HA -0.236 3.932 4.170 -0.002 0.000 0.245 198 I C 2.514 178.545 176.117 -0.144 0.000 1.104 198 I CA 1.544 62.718 61.300 -0.210 0.000 1.397 198 I CB -0.623 37.100 38.000 -0.462 0.000 1.072 198 I HN 0.329 nan 8.210 nan 0.000 0.417 199 T N -0.201 114.262 114.554 -0.152 0.000 2.720 199 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 199 T C 2.013 176.636 174.700 -0.128 0.000 1.037 199 T CA 1.234 63.271 62.100 -0.106 0.000 1.144 199 T CB -0.663 68.129 68.868 -0.126 0.000 0.864 199 T HN 0.353 nan 8.240 nan 0.000 0.444 200 A N 1.367 123.984 122.820 -0.338 0.000 1.933 200 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 200 A C 2.483 179.849 177.584 -0.364 0.000 1.175 200 A CA 1.816 53.488 52.037 -0.608 0.000 0.628 200 A CB -0.961 17.142 19.000 -1.494 0.000 0.814 200 A HN 0.699 nan 8.150 nan 0.000 0.444 201 Q N -0.132 119.584 119.800 -0.141 0.000 2.020 201 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 201 Q C 1.947 178.018 176.000 0.118 0.000 0.982 201 Q CA 2.306 58.208 55.803 0.166 0.000 0.838 201 Q CB -0.262 28.553 28.738 0.127 0.000 0.899 201 Q HN 0.371 nan 8.270 nan 0.000 0.423 202 V N 0.659 120.627 119.914 0.091 0.000 2.407 202 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 202 V C 2.012 178.176 176.094 0.118 0.000 1.055 202 V CA 1.898 64.267 62.300 0.115 0.000 1.049 202 V CB -1.029 30.868 31.823 0.123 0.000 0.662 202 V HN 0.609 nan 8.190 nan 0.000 0.455 203 W N 0.301 121.574 121.300 -0.044 0.000 2.354 203 W HA -0.242 4.417 4.660 -0.002 0.000 0.315 203 W C 2.472 178.979 176.519 -0.020 0.000 1.206 203 W CA 2.202 59.519 57.345 -0.048 0.000 1.290 203 W CB -0.589 28.810 29.460 -0.100 0.000 1.152 203 W HN 0.335 nan 8.180 nan 0.000 0.489 204 C N 0.763 120.103 119.300 0.068 0.000 2.446 204 C HA -0.146 4.312 4.460 -0.002 0.000 0.277 204 C C 2.865 177.811 174.990 -0.074 0.000 1.275 204 C CA 0.865 59.885 59.018 0.004 0.000 1.727 204 C CB -1.425 26.438 27.740 0.204 0.000 2.010 204 C HN 0.314 nan 8.230 nan 0.000 0.486 205 L N 0.776 121.992 121.223 -0.011 0.000 2.131 205 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 205 L C 2.635 179.473 176.870 -0.053 0.000 1.092 205 L CA 1.378 56.208 54.840 -0.018 0.000 0.759 205 L CB -0.661 41.439 42.059 0.068 0.000 0.903 205 L HN 0.314 nan 8.230 nan 0.000 0.435 206 E N 0.861 120.996 120.200 -0.110 0.000 2.106 206 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 206 E C 2.174 178.640 176.600 -0.223 0.000 0.984 206 E CA 1.046 57.353 56.400 -0.155 0.000 0.806 206 E CB -0.202 29.371 29.700 -0.213 0.000 0.750 206 E HN 0.392 nan 8.360 nan 0.000 0.458 207 L N -0.083 120.942 121.223 -0.330 0.000 2.265 207 L HA -0.118 4.221 4.340 -0.002 0.000 0.215 207 L C 1.746 178.541 176.870 -0.125 0.000 1.117 207 L CA 0.728 55.406 54.840 -0.271 0.000 0.782 207 L CB -0.242 41.645 42.059 -0.287 0.000 0.914 207 L HN 0.215 nan 8.230 nan 0.000 0.441 208 L N -1.145 120.013 121.223 -0.108 0.000 2.640 208 L HA 0.128 4.467 4.340 -0.002 0.000 0.230 208 L C 1.177 178.060 176.870 0.021 0.000 1.123 208 L CA -0.225 54.573 54.840 -0.069 0.000 0.900 208 L CB -0.111 41.839 42.059 -0.183 0.000 1.146 208 L HN 0.109 nan 8.230 nan 0.000 0.484 209 R N 0.919 121.432 120.500 0.021 0.000 2.489 209 R HA 0.227 4.566 4.340 -0.002 0.000 0.287 209 R C 1.072 177.433 176.300 0.102 0.000 1.053 209 R CA 1.008 57.155 56.100 0.079 0.000 1.036 209 R CB 0.410 30.753 30.300 0.072 0.000 0.966 209 R HN 0.278 nan 8.270 nan 0.000 0.432 210 G N 3.638 112.516 108.800 0.130 0.000 2.148 210 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 210 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 210 G C -0.255 174.708 174.900 0.104 0.000 0.981 210 G CA 0.284 45.446 45.100 0.104 0.000 0.670 210 G HN 0.768 nan 8.290 nan 0.000 0.528 211 W N 2.629 123.903 121.300 -0.042 0.000 2.210 211 W HA 0.596 5.256 4.660 -0.001 0.000 0.330 211 W C 0.815 177.292 176.519 -0.069 0.000 1.334 211 W CA -0.077 57.231 57.345 -0.061 0.000 1.227 211 W CB 0.446 29.852 29.460 -0.090 0.000 1.178 211 W HN 0.501 nan 8.180 nan 0.000 0.560 212 R N 6.674 126.588 120.500 -0.977 0.000 2.744 212 R HA 0.618 4.957 4.340 -0.002 0.000 0.279 212 R C -2.798 172.488 176.300 -1.690 0.000 0.977 212 R CA -2.179 53.218 56.100 -1.173 0.000 0.906 212 R CB 1.592 31.573 30.300 -0.533 0.000 1.197 212 R HN 0.228 nan 8.270 nan 0.000 0.463 213 P HA 0.212 nan 4.420 nan 0.000 0.280 213 P C -1.184 175.873 177.300 -0.404 0.000 1.244 213 P CA -0.052 62.394 63.100 -1.091 0.000 0.784 213 P CB 1.402 32.430 31.700 -1.120 0.000 0.913 214 E N 0.763 120.930 120.200 -0.055 0.000 2.412 214 E HA 0.456 4.805 4.350 -0.002 0.000 0.279 214 E C 0.091 176.806 176.600 0.191 0.000 0.984 214 E CA -0.572 55.861 56.400 0.056 0.000 0.788 214 E CB 1.311 30.994 29.700 -0.028 0.000 1.277 214 E HN 0.580 nan 8.360 nan 0.000 0.455 215 G N 1.576 110.449 108.800 0.122 0.000 2.148 215 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 215 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 215 G C -0.357 174.570 174.900 0.046 0.000 0.981 215 G CA 0.561 45.709 45.100 0.080 0.000 0.670 215 G HN 0.316 nan 8.290 nan 0.000 0.528 216 L N 1.547 122.798 121.223 0.046 0.000 2.292 216 L HA 0.705 5.044 4.340 -0.002 0.000 0.284 216 L C 1.773 178.628 176.870 -0.024 0.000 1.065 216 L CA 0.902 55.685 54.840 -0.096 0.000 0.806 216 L CB 1.364 43.186 42.059 -0.395 0.000 1.175 216 L HN 0.371 nan 8.230 nan 0.000 0.431 217 T N 1.335 115.865 114.554 -0.039 0.000 3.031 217 T HA 0.319 4.668 4.350 -0.002 0.000 0.254 217 T C 0.864 175.552 174.700 -0.020 0.000 1.060 217 T CA 0.325 62.415 62.100 -0.017 0.000 1.135 217 T CB -0.197 68.659 68.868 -0.019 0.000 0.896 217 T HN 0.692 nan 8.240 nan 0.000 0.472 218 A N 4.159 126.951 122.820 -0.046 0.000 2.531 218 A HA 0.479 4.798 4.320 -0.002 0.000 0.236 218 A C -1.938 175.670 177.584 0.041 0.000 1.062 218 A CA -1.155 50.858 52.037 -0.039 0.000 0.760 218 A CB -0.325 18.625 19.000 -0.082 0.000 0.995 218 A HN 0.430 nan 8.150 nan 0.000 0.501 219 P HA 0.257 nan 4.420 nan 0.000 0.272 219 P C -0.243 177.280 177.300 0.372 0.000 1.223 219 P CA 0.140 63.378 63.100 0.230 0.000 0.784 219 P CB 0.722 32.565 31.700 0.237 0.000 0.923 220 T N -0.556 114.180 114.554 0.304 0.000 2.893 220 T HA 0.619 4.968 4.350 -0.002 0.000 0.291 220 T C -0.720 173.891 174.700 -0.149 0.000 1.028 220 T CA -0.876 61.289 62.100 0.109 0.000 0.995 220 T CB 1.371 70.341 68.868 0.171 0.000 1.051 220 T HN 0.286 nan 8.240 nan 0.000 0.470 221 L N 2.454 123.305 121.223 -0.619 0.000 2.362 221 L HA 0.675 5.014 4.340 -0.002 0.000 0.275 221 L C -1.583 175.106 176.870 -0.301 0.000 0.998 221 L CA -1.064 53.347 54.840 -0.714 0.000 0.820 221 L CB 1.610 42.714 42.059 -1.593 0.000 1.270 221 L HN 0.853 nan 8.230 nan 0.000 0.415 222 Y N 4.680 124.837 120.300 -0.238 0.000 2.331 222 Y HA 0.665 5.214 4.550 -0.002 0.000 0.338 222 Y C -0.888 174.940 175.900 -0.121 0.000 0.992 222 Y CA -0.686 57.332 58.100 -0.136 0.000 1.121 222 Y CB 1.561 39.980 38.460 -0.069 0.000 1.184 222 Y HN 0.418 nan 8.280 nan 0.000 0.469 223 V N 7.789 127.567 119.914 -0.227 0.000 2.350 223 V HA 0.415 4.534 4.120 -0.002 0.000 0.276 223 V C -0.216 175.832 176.094 -0.075 0.000 1.028 223 V CA -0.728 61.512 62.300 -0.100 0.000 0.860 223 V CB 1.075 32.824 31.823 -0.124 0.000 0.990 223 V HN 0.688 nan 8.190 nan 0.000 0.453 224 R N 5.958 126.546 120.500 0.148 0.000 2.265 224 R HA 0.400 4.739 4.340 -0.002 0.000 0.328 224 R C -2.723 173.636 176.300 0.098 0.000 0.969 224 R CA -2.007 54.223 56.100 0.217 0.000 0.832 224 R CB 1.824 32.294 30.300 0.282 0.000 1.139 224 R HN 0.418 nan 8.270 nan 0.000 0.457 225 P HA -0.005 nan 4.420 nan 0.000 0.267 225 P C -0.198 177.128 177.300 0.044 0.000 1.205 225 P CA 0.287 63.413 63.100 0.044 0.000 0.765 225 P CB 1.147 32.887 31.700 0.068 0.000 0.828 226 A N 3.413 126.236 122.820 0.005 0.000 2.015 226 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 226 A C 1.105 178.700 177.584 0.018 0.000 1.163 226 A CA 1.213 53.254 52.037 0.006 0.000 0.646 226 A CB -0.571 18.417 19.000 -0.020 0.000 0.806 226 A HN 0.630 nan 8.150 nan 0.000 0.448 227 Q N 0.404 120.219 119.800 0.025 0.000 2.307 227 Q HA 0.421 4.760 4.340 -0.002 0.000 0.262 227 Q C -2.808 173.243 176.000 0.084 0.000 0.961 227 Q CA -2.594 53.238 55.803 0.048 0.000 0.882 227 Q CB 1.746 30.513 28.738 0.048 0.000 1.264 227 Q HN 0.149 nan 8.270 nan 0.000 0.446 228 P HA 0.057 nan 4.420 nan 0.000 0.274 228 P C 0.144 177.533 177.300 0.147 0.000 1.246 228 P CA -0.196 62.973 63.100 0.115 0.000 0.795 228 P CB 0.891 32.638 31.700 0.078 0.000 1.006 229 L N -0.046 121.302 121.223 0.208 0.000 2.162 229 L HA 0.075 4.414 4.340 -0.002 0.000 0.205 229 L C 1.032 178.005 176.870 0.171 0.000 1.086 229 L CA 0.992 55.952 54.840 0.200 0.000 0.778 229 L CB -0.167 42.020 42.059 0.213 0.000 0.928 229 L HN 0.263 nan 8.230 nan 0.000 0.446 230 V N -5.170 114.863 119.914 0.199 0.000 3.159 230 V HA 0.277 4.396 4.120 -0.002 0.000 0.308 230 V C 0.646 176.802 176.094 0.105 0.000 1.190 230 V CA -0.847 61.545 62.300 0.153 0.000 1.037 230 V CB 2.048 33.988 31.823 0.195 0.000 1.060 230 V HN 0.129 nan 8.190 nan 0.000 0.437 231 E N 0.245 120.485 120.200 0.067 0.000 2.106 231 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 231 E C 1.288 177.886 176.600 -0.004 0.000 0.984 231 E CA 1.529 57.944 56.400 0.026 0.000 0.806 231 E CB 0.180 29.892 29.700 0.019 0.000 0.750 231 E HN 0.851 nan 8.360 nan 0.000 0.458 232 Q N 1.127 120.937 119.800 0.016 0.000 2.253 232 Q HA 0.110 4.448 4.340 -0.002 0.000 0.210 232 Q C -0.761 175.152 176.000 -0.146 0.000 0.907 232 Q CA 0.159 55.942 55.803 -0.034 0.000 0.948 232 Q CB 0.528 29.280 28.738 0.024 0.000 1.033 232 Q HN 0.231 nan 8.270 nan 0.000 0.471 233 E N 1.314 121.412 120.200 -0.170 0.000 2.351 233 E HA 0.037 4.386 4.350 -0.002 0.000 0.266 233 E C -0.464 175.688 176.600 -0.747 0.000 1.031 233 E CA 0.106 56.251 56.400 -0.425 0.000 0.911 233 E CB 0.553 30.135 29.700 -0.197 0.000 0.986 233 E HN 0.121 nan 8.360 nan 0.000 0.446 234 K N 4.340 123.797 120.400 -1.572 0.000 2.249 234 K HA 0.100 4.419 4.320 -0.002 0.000 0.280 234 K C -1.792 174.313 176.600 -0.826 0.000 1.033 234 K CA -1.606 53.961 56.287 -1.200 0.000 0.946 234 K CB 0.773 32.383 32.500 -1.483 0.000 1.005 234 K HN 0.237 nan 8.250 nan 0.000 0.469 235 P HA -0.092 nan 4.420 nan 0.000 0.225 235 P C 0.285 177.477 177.300 -0.181 0.000 1.156 235 P CA 0.925 63.871 63.100 -0.257 0.000 0.787 235 P CB 0.281 31.870 31.700 -0.185 0.000 0.802 236 E N -1.341 118.736 120.200 -0.205 0.000 2.265 236 E HA -0.167 4.181 4.350 -0.002 0.000 0.196 236 E C 1.366 178.041 176.600 0.125 0.000 0.996 236 E CA 0.661 57.030 56.400 -0.052 0.000 0.832 236 E CB -0.346 29.338 29.700 -0.027 0.000 0.756 236 E HN 0.353 nan 8.360 nan 0.000 0.491 237 W N 0.660 121.962 121.300 0.003 0.000 2.374 237 W HA -0.067 4.592 4.660 -0.002 0.000 0.288 237 W C 1.840 178.376 176.519 0.029 0.000 1.218 237 W CA 0.687 58.051 57.345 0.032 0.000 1.245 237 W CB -0.394 29.041 29.460 -0.043 0.000 1.126 237 W HN 0.060 nan 8.180 nan 0.000 0.545 238 R N -1.314 119.294 120.500 0.181 0.000 2.316 238 R HA 0.169 4.508 4.340 -0.002 0.000 0.201 238 R C 2.408 178.681 176.300 -0.045 0.000 0.888 238 R CA 0.550 56.692 56.100 0.070 0.000 1.041 238 R CB -0.582 29.730 30.300 0.020 0.000 1.115 238 R HN 0.040 nan 8.270 nan 0.000 0.559 239 G N 2.028 110.803 108.800 -0.042 0.000 2.574 239 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.220 239 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.220 239 G C 0.909 175.755 174.900 -0.090 0.000 1.173 239 G CA 1.603 46.657 45.100 -0.077 0.000 0.772 239 G HN 0.190 nan 8.290 nan 0.000 0.585 240 D N -0.251 120.105 120.400 -0.075 0.000 2.162 240 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 240 D C 2.824 179.030 176.300 -0.157 0.000 0.967 240 D CA 0.541 54.473 54.000 -0.114 0.000 0.840 240 D CB -0.294 40.433 40.800 -0.121 0.000 0.972 240 D HN 0.231 nan 8.370 nan 0.000 0.482 241 V N 1.347 121.187 119.914 -0.123 0.000 2.261 241 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 241 V C 2.708 178.717 176.094 -0.142 0.000 1.047 241 V CA 1.192 63.432 62.300 -0.101 0.000 1.015 241 V CB -0.548 31.332 31.823 0.095 0.000 0.642 241 V HN 0.189 nan 8.190 nan 0.000 0.446 242 L N 0.262 121.347 121.223 -0.231 0.000 2.012 242 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 242 L C 2.657 179.430 176.870 -0.162 0.000 1.073 242 L CA 1.719 56.381 54.840 -0.298 0.000 0.748 242 L CB -0.803 41.058 42.059 -0.330 0.000 0.891 242 L HN 0.388 nan 8.230 nan 0.000 0.431 243 A N -0.405 122.337 122.820 -0.130 0.000 2.178 243 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 243 A C 2.128 179.670 177.584 -0.070 0.000 1.157 243 A CA 1.495 53.477 52.037 -0.091 0.000 0.689 243 A CB -0.453 18.496 19.000 -0.086 0.000 0.787 243 A HN 0.425 nan 8.150 nan 0.000 0.465 244 A N -1.457 121.317 122.820 -0.077 0.000 2.348 244 A HA 0.472 4.791 4.320 -0.002 0.000 0.224 244 A C 0.687 178.284 177.584 0.023 0.000 1.227 244 A CA -0.229 51.786 52.037 -0.037 0.000 0.885 244 A CB -0.089 18.862 19.000 -0.082 0.000 0.933 244 A HN 0.341 nan 8.150 nan 0.000 0.506 245 M N 0.175 119.780 119.600 0.008 0.000 2.180 245 M HA 0.249 4.728 4.480 -0.002 0.000 0.358 245 M C 1.606 177.940 176.300 0.057 0.000 1.233 245 M CA -0.173 55.158 55.300 0.053 0.000 1.114 245 M CB 0.590 33.213 32.600 0.039 0.000 1.594 245 M HN 0.262 nan 8.290 nan 0.000 0.467 246 G N 2.716 111.574 108.800 0.096 0.000 2.476 246 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 246 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 246 G C 0.577 175.540 174.900 0.104 0.000 1.164 246 G CA 0.721 45.892 45.100 0.118 0.000 0.768 246 G HN 0.667 nan 8.290 nan 0.000 0.560 247 Q N -0.944 118.904 119.800 0.080 0.000 2.345 247 Q HA 0.514 4.853 4.340 -0.002 0.000 0.275 247 Q C -1.950 174.059 176.000 0.014 0.000 1.063 247 Q CA -0.645 55.194 55.803 0.059 0.000 0.819 247 Q CB 2.714 31.522 28.738 0.116 0.000 1.356 247 Q HN 0.032 nan 8.270 nan 0.000 0.418 248 V N 3.107 123.035 119.914 0.024 0.000 2.448 248 V HA 0.575 4.694 4.120 -0.002 0.000 0.295 248 V C -0.640 175.480 176.094 0.044 0.000 1.025 248 V CA -0.676 61.648 62.300 0.041 0.000 0.859 248 V CB 1.676 33.492 31.823 -0.011 0.000 0.988 248 V HN 0.584 nan 8.190 nan 0.000 0.431 249 V N 3.700 123.650 119.914 0.060 0.000 2.588 249 V HA 0.408 4.527 4.120 -0.002 0.000 0.304 249 V C -0.013 176.117 176.094 0.060 0.000 1.042 249 V CA -0.670 61.658 62.300 0.047 0.000 0.877 249 V CB 1.972 33.812 31.823 0.029 0.000 0.996 249 V HN 0.904 nan 8.190 nan 0.000 0.425 250 E N 2.362 122.590 120.200 0.047 0.000 2.331 250 E HA 0.684 5.033 4.350 -0.002 0.000 0.272 250 E C -0.363 176.254 176.600 0.027 0.000 1.036 250 E CA -0.199 56.226 56.400 0.042 0.000 0.864 250 E CB 1.663 31.380 29.700 0.029 0.000 1.035 250 E HN 0.858 nan 8.360 nan 0.000 0.408 251 A N 4.466 127.296 122.820 0.015 0.000 2.515 251 A HA 0.558 4.877 4.320 -0.002 0.000 0.298 251 A C -2.665 174.887 177.584 -0.054 0.000 1.059 251 A CA -1.657 50.379 52.037 -0.002 0.000 0.698 251 A CB 1.375 20.381 19.000 0.009 0.000 1.289 251 A HN 0.350 nan 8.150 nan 0.000 0.404 252 P HA 0.442 nan 4.420 nan 0.000 0.266 252 P C 0.518 177.516 177.300 -0.503 0.000 1.195 252 P CA 1.499 64.439 63.100 -0.268 0.000 0.768 252 P CB 0.703 32.269 31.700 -0.225 0.000 0.838 253 G N 1.817 110.295 108.800 -0.537 0.000 2.381 253 G HA2 0.247 4.206 3.960 -0.002 0.000 0.672 253 G HA3 0.247 4.206 3.960 -0.002 0.000 0.672 253 G C -1.466 173.398 174.900 -0.060 0.000 1.324 253 G CA -0.437 44.435 45.100 -0.379 0.000 0.975 253 G HN 0.677 nan 8.290 nan 0.000 0.593 254 D N -2.056 118.386 120.400 0.070 0.000 2.564 254 D HA 0.523 5.162 4.640 -0.002 0.000 0.273 254 D C 1.311 177.695 176.300 0.140 0.000 1.192 254 D CA -0.007 54.068 54.000 0.125 0.000 1.080 254 D CB 0.156 41.059 40.800 0.171 0.000 1.160 254 D HN 0.628 nan 8.370 nan 0.000 0.607 255 H N -1.290 117.805 119.070 0.042 0.000 2.357 255 H HA -0.137 4.417 4.556 -0.002 0.000 0.296 255 H C 1.141 176.398 175.328 -0.118 0.000 1.108 255 H CA 2.138 58.132 56.048 -0.089 0.000 1.273 255 H CB -0.099 29.499 29.762 -0.274 0.000 1.367 255 H HN 0.341 nan 8.280 nan 0.000 0.498 256 F N -1.050 118.990 119.950 0.150 0.000 2.343 256 F HA 0.033 4.559 4.527 -0.001 0.000 0.286 256 F C 2.852 178.652 175.800 0.000 0.000 1.057 256 F CA 1.075 59.089 58.000 0.024 0.000 1.365 256 F CB -0.848 38.181 39.000 0.048 0.000 1.114 256 F HN 0.240 nan 8.300 nan 0.000 0.545 257 T N -0.900 113.812 114.554 0.264 0.000 2.977 257 T HA -0.189 4.160 4.350 -0.002 0.000 0.271 257 T C 1.961 176.791 174.700 0.217 0.000 1.105 257 T CA 0.930 63.168 62.100 0.230 0.000 1.116 257 T CB -0.920 68.123 68.868 0.292 0.000 0.878 257 T HN 0.187 nan 8.240 nan 0.000 0.509 258 I N 2.252 122.904 120.570 0.136 0.000 2.236 258 I HA -0.110 4.059 4.170 -0.002 0.000 0.249 258 I C 1.692 177.858 176.117 0.080 0.000 1.102 258 I CA 1.404 62.758 61.300 0.090 0.000 1.365 258 I CB -0.163 37.859 38.000 0.036 0.000 1.051 258 I HN 0.636 nan 8.210 nan 0.000 0.420 259 I N -3.251 117.338 120.570 0.031 0.000 3.856 259 I HA 0.399 4.568 4.170 -0.002 0.000 0.330 259 I C 0.286 176.420 176.117 0.028 0.000 1.546 259 I CA -0.471 60.839 61.300 0.017 0.000 1.132 259 I CB -0.309 37.673 38.000 -0.029 0.000 1.157 259 I HN 0.004 nan 8.210 nan 0.000 0.440 260 E N 1.087 121.322 120.200 0.058 0.000 2.284 260 E HA 0.469 4.818 4.350 -0.002 0.000 0.255 260 E C 1.222 177.844 176.600 0.036 0.000 1.052 260 E CA -0.253 56.177 56.400 0.051 0.000 0.904 260 E CB 1.102 30.842 29.700 0.066 0.000 1.217 260 E HN 0.166 nan 8.360 nan 0.000 0.438 261 G N 0.288 109.098 108.800 0.016 0.000 2.469 261 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.220 261 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.220 261 G C 1.143 176.013 174.900 -0.051 0.000 1.136 261 G CA 0.859 45.956 45.100 -0.006 0.000 0.759 261 G HN 0.511 nan 8.290 nan 0.000 0.562 262 E N -0.488 119.643 120.200 -0.114 0.000 2.070 262 E HA -0.158 4.191 4.350 -0.002 0.000 0.197 262 E C 1.530 177.864 176.600 -0.443 0.000 1.004 262 E CA 1.156 57.357 56.400 -0.332 0.000 0.805 262 E CB -0.068 29.335 29.700 -0.496 0.000 0.744 262 E HN 0.555 nan 8.360 nan 0.000 0.451 263 H N -1.861 117.237 119.070 0.046 0.000 3.078 263 H HA 0.121 4.676 4.556 -0.002 0.000 0.263 263 H C 1.577 176.933 175.328 0.048 0.000 1.177 263 H CA -0.036 56.042 56.048 0.050 0.000 1.128 263 H CB 0.641 30.433 29.762 0.051 0.000 1.623 263 H HN -0.005 nan 8.280 nan 0.000 0.592 264 V N 1.073 121.053 119.914 0.110 0.000 2.515 264 V HA -0.156 3.962 4.120 -0.002 0.000 0.250 264 V C 2.394 178.526 176.094 0.064 0.000 1.058 264 V CA 1.766 64.111 62.300 0.076 0.000 1.064 264 V CB -0.502 31.349 31.823 0.046 0.000 0.675 264 V HN 0.449 nan 8.190 nan 0.000 0.461 265 A N 0.285 123.148 122.820 0.072 0.000 1.877 265 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 265 A C 2.573 180.269 177.584 0.187 0.000 1.186 265 A CA 2.527 54.613 52.037 0.082 0.000 0.620 265 A CB -0.981 18.084 19.000 0.109 0.000 0.822 265 A HN 0.802 nan 8.150 nan 0.000 0.443 266 S N -1.059 114.768 115.700 0.210 0.000 2.402 266 S HA -0.128 4.341 4.470 -0.002 0.000 0.229 266 S C 1.829 176.530 174.600 0.169 0.000 1.021 266 S CA 1.842 60.176 58.200 0.224 0.000 0.974 266 S CB -1.115 62.188 63.200 0.170 0.000 0.800 266 S HN 0.482 nan 8.310 nan 0.000 0.484 267 T N 2.657 117.284 114.554 0.122 0.000 2.777 267 T HA 0.121 4.470 4.350 -0.002 0.000 0.266 267 T C 2.210 176.947 174.700 0.061 0.000 1.040 267 T CA 1.355 63.502 62.100 0.078 0.000 1.141 267 T CB -0.775 68.129 68.868 0.060 0.000 0.868 267 T HN 0.632 nan 8.240 nan 0.000 0.444 268 A N 0.853 123.693 122.820 0.034 0.000 1.969 268 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 268 A C 1.909 179.487 177.584 -0.011 0.000 1.169 268 A CA 1.620 53.646 52.037 -0.019 0.000 0.635 268 A CB -0.831 18.119 19.000 -0.083 0.000 0.810 268 A HN 0.619 nan 8.150 nan 0.000 0.445 269 H N -0.409 118.690 119.070 0.049 0.000 2.321 269 H HA -0.061 4.494 4.556 -0.002 0.000 0.300 269 H C 1.941 177.310 175.328 0.068 0.000 1.087 269 H CA 1.959 58.039 56.048 0.054 0.000 1.319 269 H CB -0.141 29.650 29.762 0.049 0.000 1.379 269 H HN 0.471 nan 8.280 nan 0.000 0.501 270 I N -0.421 120.263 120.570 0.190 0.000 2.142 270 I HA -0.279 3.890 4.170 -0.002 0.000 0.240 270 I C 2.186 178.394 176.117 0.151 0.000 1.078 270 I CA 1.036 62.422 61.300 0.142 0.000 1.343 270 I CB -0.272 37.783 38.000 0.092 0.000 1.046 270 I HN 0.100 nan 8.210 nan 0.000 0.405 271 V N 1.056 121.034 119.914 0.108 0.000 2.295 271 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 271 V C 2.605 178.812 176.094 0.188 0.000 1.049 271 V CA 2.276 64.648 62.300 0.120 0.000 1.024 271 V CB -1.552 30.297 31.823 0.044 0.000 0.648 271 V HN 0.600 nan 8.190 nan 0.000 0.447 272 G N -0.359 108.514 108.800 0.121 0.000 2.440 272 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 272 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 272 G C 1.262 176.242 174.900 0.133 0.000 1.154 272 G CA 1.158 46.318 45.100 0.101 0.000 0.767 272 G HN 0.504 nan 8.290 nan 0.000 0.552 273 D N -0.574 119.922 120.400 0.160 0.000 2.117 273 D HA -0.085 4.553 4.640 -0.002 0.000 0.198 273 D C 1.867 178.266 176.300 0.165 0.000 0.982 273 D CA 0.571 54.659 54.000 0.146 0.000 0.828 273 D CB -0.347 40.543 40.800 0.149 0.000 0.967 273 D HN 0.529 nan 8.370 nan 0.000 0.464 274 W N 1.471 122.798 121.300 0.045 0.000 2.355 274 W HA -0.098 4.561 4.660 -0.002 0.000 0.309 274 W C 2.072 178.616 176.519 0.043 0.000 1.206 274 W CA 1.096 58.464 57.345 0.038 0.000 1.284 274 W CB -0.413 29.068 29.460 0.035 0.000 1.145 274 W HN -0.101 nan 8.180 nan 0.000 0.502 275 L N 0.358 121.752 121.223 0.285 0.000 2.012 275 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 275 L C 2.776 179.675 176.870 0.048 0.000 1.073 275 L CA 1.714 56.647 54.840 0.156 0.000 0.748 275 L CB -0.887 41.332 42.059 0.266 0.000 0.891 275 L HN -0.049 nan 8.230 nan 0.000 0.431 276 R N -0.316 120.207 120.500 0.039 0.000 2.081 276 R HA -0.203 4.135 4.340 -0.002 0.000 0.235 276 R C 2.216 178.486 176.300 -0.050 0.000 1.131 276 R CA 1.499 57.606 56.100 0.013 0.000 0.960 276 R CB -0.315 29.993 30.300 0.013 0.000 0.856 276 R HN 0.427 nan 8.270 nan 0.000 0.436 277 E N 0.524 120.654 120.200 -0.117 0.000 2.085 277 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 277 E C 1.900 178.317 176.600 -0.304 0.000 0.994 277 E CA 1.270 57.557 56.400 -0.188 0.000 0.801 277 E CB -0.007 29.572 29.700 -0.201 0.000 0.743 277 E HN 0.362 nan 8.360 nan 0.000 0.453 278 A N 0.474 122.985 122.820 -0.515 0.000 1.930 278 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 278 A C 1.876 179.215 177.584 -0.408 0.000 1.175 278 A CA 1.300 52.958 52.037 -0.632 0.000 0.627 278 A CB -0.657 17.692 19.000 -1.085 0.000 0.815 278 A HN 0.370 nan 8.150 nan 0.000 0.443 279 H N -0.656 118.268 119.070 -0.242 0.000 2.547 279 H HA 0.300 4.855 4.556 -0.002 0.000 0.272 279 H C 1.196 176.454 175.328 -0.117 0.000 0.989 279 H CA 0.628 56.586 56.048 -0.150 0.000 1.214 279 H CB -0.047 29.654 29.762 -0.102 0.000 1.389 279 H HN 0.555 nan 8.280 nan 0.000 0.577 280 A N 0.000 122.796 122.820 -0.040 0.000 2.254 280 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 280 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 280 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486