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 3itv_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQKHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.822 175.800 0.036 0.000 0.967 4 F CA 0.000 58.010 58.000 0.016 0.000 1.383 4 F CB 0.000 39.006 39.000 0.011 0.000 1.145 5 R N 1.225 121.836 120.500 0.186 0.000 2.096 5 R HA 0.100 4.436 4.340 -0.007 0.000 0.235 5 R C 0.457 176.862 176.300 0.175 0.000 1.127 5 R CA 1.058 57.260 56.100 0.169 0.000 0.968 5 R CB 0.123 30.462 30.300 0.065 0.000 0.861 5 R HN 0.301 nan 8.270 nan 0.000 0.440 6 I N 0.990 121.638 120.570 0.130 0.000 2.378 6 I HA 0.257 4.423 4.170 -0.007 0.000 0.291 6 I C 0.176 176.338 176.117 0.074 0.000 0.992 6 I CA -1.728 59.625 61.300 0.088 0.000 1.154 6 I CB 1.126 39.146 38.000 0.032 0.000 1.315 6 I HN -0.080 nan 8.210 nan 0.000 0.448 7 A N 6.204 129.055 122.820 0.052 0.000 2.567 7 A HA 0.029 4.345 4.320 -0.007 0.000 0.240 7 A C 1.275 178.811 177.584 -0.079 0.000 1.053 7 A CA 0.154 52.194 52.037 0.003 0.000 0.755 7 A CB 0.089 19.094 19.000 0.008 0.000 0.978 7 A HN 0.827 nan 8.150 nan 0.000 0.507 8 Q N 1.117 120.805 119.800 -0.187 0.000 2.170 8 Q HA -0.206 4.130 4.340 -0.007 0.000 0.203 8 Q C 1.205 177.118 176.000 -0.146 0.000 0.976 8 Q CA 1.577 57.226 55.803 -0.258 0.000 0.858 8 Q CB -0.114 28.372 28.738 -0.421 0.000 0.907 8 Q HN 1.011 nan 8.270 nan 0.000 0.433 9 D N 0.022 120.362 120.400 -0.100 0.000 2.264 9 D HA -0.110 4.526 4.640 -0.007 0.000 0.208 9 D C 1.731 178.000 176.300 -0.051 0.000 0.966 9 D CA 0.752 54.712 54.000 -0.067 0.000 0.864 9 D CB -0.301 40.471 40.800 -0.046 0.000 0.933 9 D HN 0.090 nan 8.370 nan 0.000 0.499 10 V N 0.561 120.447 119.914 -0.047 0.000 2.407 10 V HA -0.162 3.954 4.120 -0.007 0.000 0.245 10 V C 2.859 178.932 176.094 -0.036 0.000 1.041 10 V CA 1.026 63.307 62.300 -0.032 0.000 1.040 10 V CB -0.198 31.613 31.823 -0.020 0.000 0.671 10 V HN 0.105 nan 8.190 nan 0.000 0.455 11 V N 0.590 120.475 119.914 -0.049 0.000 2.343 11 V HA -0.246 3.870 4.120 -0.007 0.000 0.247 11 V C 2.725 178.789 176.094 -0.050 0.000 1.051 11 V CA 2.004 64.275 62.300 -0.048 0.000 1.036 11 V CB -1.192 30.590 31.823 -0.068 0.000 0.654 11 V HN 0.541 nan 8.190 nan 0.000 0.451 12 A N -0.085 122.697 122.820 -0.063 0.000 1.877 12 A HA -0.250 4.066 4.320 -0.007 0.000 0.216 12 A C 2.448 180.007 177.584 -0.041 0.000 1.186 12 A CA 2.025 54.029 52.037 -0.056 0.000 0.620 12 A CB -0.595 18.367 19.000 -0.063 0.000 0.822 12 A HN 0.433 nan 8.150 nan 0.000 0.443 13 R N -0.569 119.910 120.500 -0.037 0.000 2.083 13 R HA -0.153 4.183 4.340 -0.007 0.000 0.237 13 R C 1.906 178.191 176.300 -0.023 0.000 1.137 13 R CA 1.699 57.783 56.100 -0.028 0.000 0.951 13 R CB -0.214 30.071 30.300 -0.025 0.000 0.851 13 R HN 0.480 nan 8.270 nan 0.000 0.434 14 E N 0.378 120.565 120.200 -0.022 0.000 2.106 14 E HA -0.124 4.222 4.350 -0.007 0.000 0.192 14 E C 1.688 178.277 176.600 -0.019 0.000 0.984 14 E CA 0.878 57.268 56.400 -0.017 0.000 0.806 14 E CB -0.345 29.348 29.700 -0.011 0.000 0.750 14 E HN 0.339 nan 8.360 nan 0.000 0.458 15 N N 1.349 120.034 118.700 -0.025 0.000 2.142 15 N HA -0.110 4.626 4.740 -0.007 0.000 0.186 15 N C 1.298 176.792 175.510 -0.027 0.000 1.023 15 N CA 1.002 54.035 53.050 -0.027 0.000 0.852 15 N CB -0.256 38.210 38.487 -0.035 0.000 0.998 15 N HN 0.156 nan 8.380 nan 0.000 0.424 16 D N 0.310 120.693 120.400 -0.027 0.000 2.144 16 D HA -0.132 4.504 4.640 -0.007 0.000 0.199 16 D C 1.860 178.148 176.300 -0.021 0.000 0.984 16 D CA 0.578 54.563 54.000 -0.025 0.000 0.834 16 D CB -0.108 40.677 40.800 -0.025 0.000 0.955 16 D HN 0.284 nan 8.370 nan 0.000 0.465 17 R N 0.782 121.271 120.500 -0.018 0.000 2.120 17 R HA -0.042 4.294 4.340 -0.007 0.000 0.234 17 R C 1.365 177.657 176.300 -0.014 0.000 1.123 17 R CA 0.975 57.066 56.100 -0.015 0.000 0.975 17 R CB 0.180 30.472 30.300 -0.013 0.000 0.866 17 R HN 0.092 nan 8.270 nan 0.000 0.446 18 R N -1.036 119.455 120.500 -0.015 0.000 2.432 18 R HA 0.232 4.568 4.340 -0.007 0.000 0.260 18 R C 1.620 177.911 176.300 -0.016 0.000 0.935 18 R CA 0.313 56.405 56.100 -0.013 0.000 1.080 18 R CB 0.694 30.987 30.300 -0.012 0.000 1.155 18 R HN 0.115 nan 8.270 nan 0.000 0.531 19 A N 0.884 123.692 122.820 -0.020 0.000 1.902 19 A HA -0.204 4.112 4.320 -0.007 0.000 0.217 19 A C 2.158 179.731 177.584 -0.018 0.000 1.181 19 A CA 1.990 54.013 52.037 -0.024 0.000 0.623 19 A CB -0.506 18.477 19.000 -0.028 0.000 0.818 19 A HN 0.273 nan 8.150 nan 0.000 0.443 20 S N -0.487 115.205 115.700 -0.013 0.000 2.356 20 S HA -0.074 4.392 4.470 -0.007 0.000 0.223 20 S C 2.210 176.808 174.600 -0.003 0.000 1.032 20 S CA 1.722 59.917 58.200 -0.008 0.000 1.005 20 S CB -0.514 62.682 63.200 -0.008 0.000 0.867 20 S HN 0.842 nan 8.310 nan 0.000 0.449 21 A N 1.272 124.090 122.820 -0.003 0.000 1.902 21 A HA -0.000 4.316 4.320 -0.007 0.000 0.217 21 A C 2.160 179.751 177.584 0.010 0.000 1.181 21 A CA 1.662 53.699 52.037 0.001 0.000 0.623 21 A CB -0.903 18.095 19.000 -0.003 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 L N 0.044 121.272 121.223 0.008 0.000 2.046 22 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 22 L C 2.254 179.153 176.870 0.047 0.000 1.077 22 L CA 2.683 57.536 54.840 0.022 0.000 0.747 22 L CB -0.594 41.461 42.059 -0.007 0.000 0.896 22 L HN 0.461 nan 8.230 nan 0.000 0.432 23 K N -0.815 119.598 120.400 0.021 0.000 2.009 23 K HA -0.202 4.114 4.320 -0.007 0.000 0.210 23 K C 1.984 178.623 176.600 0.065 0.000 1.049 23 K CA 1.662 57.970 56.287 0.035 0.000 0.929 23 K CB -0.088 32.416 32.500 0.007 0.000 0.714 23 K HN 0.325 nan 8.250 nan 0.000 0.440 24 E N 1.163 121.385 120.200 0.037 0.000 2.058 24 E HA -0.191 4.155 4.350 -0.007 0.000 0.194 24 E C 1.810 178.429 176.600 0.033 0.000 0.997 24 E CA 1.277 57.694 56.400 0.028 0.000 0.801 24 E CB -0.306 29.401 29.700 0.011 0.000 0.746 24 E HN 0.429 nan 8.360 nan 0.000 0.450 25 D N -0.348 120.075 120.400 0.040 0.000 2.123 25 D HA -0.133 4.504 4.640 -0.007 0.000 0.200 25 D C 1.945 178.271 176.300 0.044 0.000 0.976 25 D CA 0.688 54.704 54.000 0.027 0.000 0.831 25 D CB -0.432 40.381 40.800 0.021 0.000 0.974 25 D HN 0.218 nan 8.370 nan 0.000 0.469 26 Y N 1.978 122.260 120.300 -0.031 0.000 2.163 26 Y HA -0.151 4.395 4.550 -0.007 0.000 0.288 26 Y C 2.139 178.022 175.900 -0.029 0.000 1.136 26 Y CA 1.627 59.708 58.100 -0.031 0.000 1.147 26 Y CB 0.105 38.549 38.460 -0.027 0.000 0.987 26 Y HN -0.055 nan 8.280 nan 0.000 0.509 27 E N -0.167 120.126 120.200 0.153 0.000 2.106 27 E HA -0.192 4.154 4.350 -0.007 0.000 0.192 27 E C 2.319 178.903 176.600 -0.027 0.000 0.984 27 E CA 0.842 57.283 56.400 0.068 0.000 0.806 27 E CB -0.284 29.466 29.700 0.083 0.000 0.750 27 E HN 0.573 nan 8.360 nan 0.000 0.458 28 A N 1.424 124.226 122.820 -0.029 0.000 1.898 28 A HA -0.148 4.168 4.320 -0.007 0.000 0.216 28 A C 2.183 179.713 177.584 -0.090 0.000 1.181 28 A CA 0.951 52.959 52.037 -0.049 0.000 0.620 28 A CB -0.476 18.502 19.000 -0.037 0.000 0.819 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 L N 0.201 121.344 121.223 -0.132 0.000 2.093 29 L HA 0.015 4.351 4.340 -0.007 0.000 0.208 29 L C 2.328 179.070 176.870 -0.213 0.000 1.085 29 L CA 2.234 56.967 54.840 -0.178 0.000 0.755 29 L CB -1.032 40.892 42.059 -0.226 0.000 0.904 29 L HN 0.286 nan 8.230 nan 0.000 0.435 30 G N -1.035 107.602 108.800 -0.272 0.000 2.422 30 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.218 30 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.218 30 G C 1.578 176.402 174.900 -0.126 0.000 1.146 30 G CA 0.768 45.725 45.100 -0.237 0.000 0.769 30 G HN 0.627 nan 8.290 nan 0.000 0.547 31 A N 1.036 123.800 122.820 -0.093 0.000 1.898 31 A HA -0.079 4.237 4.320 -0.007 0.000 0.216 31 A C 2.213 179.760 177.584 -0.063 0.000 1.181 31 A CA 1.795 53.796 52.037 -0.061 0.000 0.620 31 A CB -0.558 18.416 19.000 -0.044 0.000 0.819 31 A HN 0.432 nan 8.150 nan 0.000 0.442 32 N N 0.456 119.111 118.700 -0.075 0.000 2.120 32 N HA -0.119 4.617 4.740 -0.007 0.000 0.188 32 N C 1.755 177.222 175.510 -0.070 0.000 1.024 32 N CA 1.602 54.611 53.050 -0.069 0.000 0.852 32 N CB -0.268 38.173 38.487 -0.077 0.000 1.003 32 N HN 0.497 nan 8.380 nan 0.000 0.424 33 L N 0.762 121.932 121.223 -0.090 0.000 2.083 33 L HA -0.095 4.241 4.340 -0.007 0.000 0.209 33 L C 2.726 179.559 176.870 -0.062 0.000 1.083 33 L CA 1.128 55.918 54.840 -0.083 0.000 0.752 33 L CB -0.543 41.450 42.059 -0.111 0.000 0.899 33 L HN 0.179 nan 8.230 nan 0.000 0.433 34 A N 0.225 123.009 122.820 -0.060 0.000 1.902 34 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 34 A C 2.352 179.916 177.584 -0.033 0.000 1.181 34 A CA 1.446 53.457 52.037 -0.042 0.000 0.623 34 A CB -0.485 18.492 19.000 -0.038 0.000 0.818 34 A HN 0.326 nan 8.150 nan 0.000 0.443 35 R N -0.848 119.631 120.500 -0.034 0.000 2.193 35 R HA -0.051 4.285 4.340 -0.007 0.000 0.229 35 R C 1.734 178.020 176.300 -0.023 0.000 1.110 35 R CA 1.289 57.373 56.100 -0.027 0.000 0.988 35 R CB -0.173 30.110 30.300 -0.028 0.000 0.871 35 R HN 0.461 nan 8.270 nan 0.000 0.458 36 R N -0.617 119.867 120.500 -0.028 0.000 2.317 36 R HA 0.105 4.441 4.340 -0.007 0.000 0.208 36 R C 0.756 177.044 176.300 -0.019 0.000 0.914 36 R CA 0.489 56.576 56.100 -0.022 0.000 1.060 36 R CB 0.787 31.070 30.300 -0.027 0.000 1.015 36 R HN 0.311 nan 8.270 nan 0.000 0.498 37 G N 0.636 109.423 108.800 -0.022 0.000 2.137 37 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.237 37 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.237 37 G C -0.137 174.749 174.900 -0.023 0.000 1.002 37 G CA -0.029 45.059 45.100 -0.019 0.000 0.702 37 G HN 0.141 nan 8.290 nan 0.000 0.515 38 V N 0.493 120.387 119.914 -0.032 0.000 2.555 38 V HA 0.550 4.666 4.120 -0.007 0.000 0.302 38 V C -0.358 175.710 176.094 -0.043 0.000 1.038 38 V CA -0.924 61.353 62.300 -0.038 0.000 0.887 38 V CB 2.002 33.796 31.823 -0.048 0.000 0.991 38 V HN 0.300 nan 8.190 nan 0.000 0.434 39 D N 3.542 123.921 120.400 -0.035 0.000 2.380 39 D HA 0.198 4.834 4.640 -0.007 0.000 0.230 39 D C 0.989 177.265 176.300 -0.039 0.000 1.154 39 D CA -0.146 53.836 54.000 -0.030 0.000 0.859 39 D CB 1.299 42.092 40.800 -0.012 0.000 1.045 39 D HN 0.560 nan 8.370 nan 0.000 0.495 40 I N 3.200 123.730 120.570 -0.066 0.000 2.315 40 I HA -0.279 3.887 4.170 -0.007 0.000 0.251 40 I C 1.794 177.908 176.117 -0.005 0.000 1.125 40 I CA 1.312 62.553 61.300 -0.099 0.000 1.392 40 I CB 0.318 38.167 38.000 -0.252 0.000 1.065 40 I HN 0.354 nan 8.210 nan 0.000 0.424 41 E N 1.312 121.538 120.200 0.042 0.000 2.110 41 E HA -0.202 4.145 4.350 -0.007 0.000 0.193 41 E C 1.999 178.629 176.600 0.050 0.000 0.988 41 E CA 1.686 58.136 56.400 0.085 0.000 0.804 41 E CB -0.293 29.450 29.700 0.072 0.000 0.745 41 E HN 0.559 nan 8.360 nan 0.000 0.458 42 A N -0.038 122.795 122.820 0.021 0.000 1.933 42 A HA -0.115 4.201 4.320 -0.007 0.000 0.218 42 A C 2.466 180.052 177.584 0.004 0.000 1.175 42 A CA 1.603 53.648 52.037 0.013 0.000 0.628 42 A CB -0.630 18.370 19.000 0.001 0.000 0.814 42 A HN 0.194 nan 8.150 nan 0.000 0.444 43 V N -0.409 119.496 119.914 -0.016 0.000 2.307 43 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 43 V C 2.712 178.801 176.094 -0.008 0.000 1.045 43 V CA 2.403 64.676 62.300 -0.045 0.000 1.024 43 V CB -1.371 30.405 31.823 -0.080 0.000 0.651 43 V HN 0.579 nan 8.190 nan 0.000 0.449 44 T N 0.717 115.293 114.554 0.037 0.000 2.720 44 T HA -0.180 4.166 4.350 -0.007 0.000 0.268 44 T C 2.061 176.796 174.700 0.059 0.000 1.037 44 T CA 1.638 63.783 62.100 0.075 0.000 1.144 44 T CB -0.468 68.492 68.868 0.153 0.000 0.864 44 T HN 0.563 nan 8.240 nan 0.000 0.444 45 A N 1.570 124.422 122.820 0.052 0.000 1.972 45 A HA -0.125 4.191 4.320 -0.007 0.000 0.219 45 A C 2.266 179.881 177.584 0.052 0.000 1.169 45 A CA 1.464 53.529 52.037 0.047 0.000 0.635 45 A CB -0.348 18.678 19.000 0.042 0.000 0.810 45 A HN 0.468 nan 8.150 nan 0.000 0.446 46 K N -0.725 119.713 120.400 0.063 0.000 2.098 46 K HA 0.052 4.368 4.320 -0.007 0.000 0.203 46 K C 1.838 178.549 176.600 0.185 0.000 1.051 46 K CA 1.013 57.370 56.287 0.118 0.000 0.957 46 K CB -0.224 32.348 32.500 0.120 0.000 0.738 46 K HN 0.270 nan 8.250 nan 0.000 0.447 47 V N 2.976 122.981 119.914 0.151 0.000 2.343 47 V HA -0.253 3.863 4.120 -0.007 0.000 0.247 47 V C 2.257 178.398 176.094 0.078 0.000 1.051 47 V CA 2.165 64.566 62.300 0.169 0.000 1.036 47 V CB -0.643 31.222 31.823 0.070 0.000 0.654 47 V HN 0.479 nan 8.190 nan 0.000 0.451 48 E N -0.244 119.983 120.200 0.044 0.000 2.472 48 E HA -0.184 4.162 4.350 -0.007 0.000 0.200 48 E C 1.539 178.100 176.600 -0.066 0.000 1.046 48 E CA 0.723 57.139 56.400 0.027 0.000 0.871 48 E CB -0.068 29.661 29.700 0.048 0.000 0.806 48 E HN 0.384 nan 8.360 nan 0.000 0.533 49 K N 0.321 120.612 120.400 -0.183 0.000 2.358 49 K HA 0.139 4.455 4.320 -0.007 0.000 0.200 49 K C -0.473 175.517 176.600 -1.018 0.000 1.030 49 K CA -0.255 55.726 56.287 -0.510 0.000 1.097 49 K CB 0.133 32.514 32.500 -0.198 0.000 0.862 49 K HN 0.118 nan 8.250 nan 0.000 0.534 50 F N 1.669 121.149 119.950 -0.783 0.000 2.421 50 F HA 0.289 4.812 4.527 -0.006 0.000 0.358 50 F C -0.612 174.791 175.800 -0.662 0.000 1.115 50 F CA -0.835 56.712 58.000 -0.756 0.000 1.160 50 F CB 0.252 38.816 39.000 -0.727 0.000 1.123 50 F HN -0.226 nan 8.300 nan 0.000 0.508 51 F N 5.272 124.773 119.950 -0.749 0.000 2.522 51 F HA 0.672 5.195 4.527 -0.007 0.000 0.324 51 F C -0.528 174.969 175.800 -0.505 0.000 1.077 51 F CA -1.461 56.273 58.000 -0.443 0.000 0.944 51 F CB 1.570 40.423 39.000 -0.245 0.000 1.175 51 F HN 0.208 nan 8.300 nan 0.000 0.468 52 V N 2.051 121.973 119.914 0.014 0.000 2.686 52 V HA 0.844 4.960 4.120 -0.007 0.000 0.306 52 V C -0.664 175.480 176.094 0.084 0.000 1.065 52 V CA -0.817 61.538 62.300 0.091 0.000 0.894 52 V CB 1.482 33.421 31.823 0.193 0.000 1.004 52 V HN 1.047 nan 8.190 nan 0.000 0.424 53 A N 5.356 128.230 122.820 0.090 0.000 2.425 53 A HA 0.586 4.902 4.320 -0.007 0.000 0.249 53 A C -0.112 177.465 177.584 -0.013 0.000 1.084 53 A CA 0.241 52.293 52.037 0.025 0.000 0.781 53 A CB 0.992 20.019 19.000 0.044 0.000 1.019 53 A HN 1.552 nan 8.150 nan 0.000 0.490 54 V N 4.805 124.674 119.914 -0.076 0.000 2.481 54 V HA 0.550 4.666 4.120 -0.007 0.000 0.286 54 V C -2.237 173.707 176.094 -0.250 0.000 1.042 54 V CA -2.184 60.035 62.300 -0.135 0.000 0.928 54 V CB 1.756 33.505 31.823 -0.123 0.000 0.986 54 V HN 0.841 nan 8.190 nan 0.000 0.462 55 P HA 0.190 nan 4.420 nan 0.000 0.286 55 P C 0.603 177.510 177.300 -0.656 0.000 1.269 55 P CA -0.097 62.402 63.100 -1.002 0.000 0.787 55 P CB 1.592 32.250 31.700 -1.736 0.000 0.920 56 S N 2.971 118.472 115.700 -0.331 0.000 2.399 56 S HA -0.176 4.290 4.470 -0.007 0.000 0.231 56 S C 1.522 176.176 174.600 0.090 0.000 1.022 56 S CA 0.691 58.898 58.200 0.011 0.000 0.983 56 S CB -1.418 61.926 63.200 0.240 0.000 0.803 56 S HN 0.690 nan 8.310 nan 0.000 0.480 57 W N 1.759 123.180 121.300 0.202 0.000 2.825 57 W HA 0.533 5.189 4.660 -0.006 0.000 0.243 57 W C 1.594 178.154 176.519 0.069 0.000 1.293 57 W CA -0.146 57.275 57.345 0.126 0.000 1.403 57 W CB -0.651 28.959 29.460 0.250 0.000 1.134 57 W HN 0.232 nan 8.180 nan 0.000 0.666 58 G N 0.479 109.152 108.800 -0.212 0.000 3.126 58 G HA2 0.053 4.009 3.960 -0.007 0.000 0.224 58 G HA3 0.053 4.009 3.960 -0.007 0.000 0.224 58 G C 1.019 175.983 174.900 0.106 0.000 1.142 58 G CA 0.430 45.513 45.100 -0.028 0.000 0.759 58 G HN 0.217 nan 8.290 nan 0.000 0.550 59 V N 0.801 120.729 119.914 0.023 0.000 2.719 59 V HA 0.175 4.291 4.120 -0.007 0.000 0.252 59 V C 1.847 177.979 176.094 0.063 0.000 1.065 59 V CA 1.174 63.489 62.300 0.025 0.000 1.086 59 V CB -0.317 31.517 31.823 0.017 0.000 0.700 59 V HN 0.315 nan 8.190 nan 0.000 0.467 60 G N -0.518 108.328 108.800 0.077 0.000 2.462 60 G HA2 0.438 4.395 3.960 -0.007 0.000 0.319 60 G HA3 0.438 4.395 3.960 -0.007 0.000 0.319 60 G C -0.326 174.632 174.900 0.096 0.000 1.171 60 G CA -0.240 44.903 45.100 0.072 0.000 0.920 60 G HN 0.140 nan 8.290 nan 0.000 0.499 61 T N 0.270 114.877 114.554 0.088 0.000 2.916 61 T HA 0.458 4.804 4.350 -0.007 0.000 0.303 61 T C 0.988 175.736 174.700 0.079 0.000 1.025 61 T CA 0.539 62.704 62.100 0.108 0.000 1.142 61 T CB 1.147 70.081 68.868 0.108 0.000 0.947 61 T HN 0.715 nan 8.240 nan 0.000 0.544 62 G N 0.683 109.536 108.800 0.089 0.000 2.532 62 G HA2 0.748 4.704 3.960 -0.007 0.000 0.291 62 G HA3 0.748 4.704 3.960 -0.007 0.000 0.291 62 G C -0.098 174.837 174.900 0.058 0.000 1.349 62 G CA -0.348 44.784 45.100 0.052 0.000 1.038 62 G HN 0.999 nan 8.290 nan 0.000 0.518 63 G N -2.148 106.677 108.800 0.041 0.000 2.600 63 G HA2 0.677 4.633 3.960 -0.007 0.000 0.293 63 G HA3 0.677 4.633 3.960 -0.007 0.000 0.293 63 G C -0.511 174.422 174.900 0.055 0.000 1.408 63 G CA 0.400 45.526 45.100 0.044 0.000 0.782 63 G HN 1.153 nan 8.290 nan 0.000 0.482 64 T N -2.892 111.705 114.554 0.073 0.000 2.841 64 T HA 0.471 4.817 4.350 -0.007 0.000 0.276 64 T C 1.431 176.141 174.700 0.017 0.000 1.003 64 T CA -0.186 61.968 62.100 0.090 0.000 0.995 64 T CB 1.687 70.681 68.868 0.210 0.000 1.260 64 T HN 0.825 nan 8.240 nan 0.000 0.581 65 R N -0.605 119.852 120.500 -0.071 0.000 2.285 65 R HA 0.096 4.432 4.340 -0.007 0.000 0.213 65 R C 1.065 177.177 176.300 -0.313 0.000 1.068 65 R CA 1.057 57.029 56.100 -0.214 0.000 1.004 65 R CB -0.693 29.416 30.300 -0.318 0.000 0.873 65 R HN 0.504 nan 8.270 nan 0.000 0.467 66 F N 0.921 120.879 119.950 0.013 0.000 2.374 66 F HA 0.384 4.907 4.527 -0.006 0.000 0.291 66 F C 1.124 176.894 175.800 -0.049 0.000 1.084 66 F CA 0.627 58.630 58.000 0.004 0.000 1.413 66 F CB 0.356 39.377 39.000 0.036 0.000 1.099 66 F HN 0.217 nan 8.300 nan 0.000 0.534 67 A N -0.449 122.407 122.820 0.061 0.000 2.549 67 A HA 0.632 4.948 4.320 -0.007 0.000 0.291 67 A C -1.255 176.130 177.584 -0.333 0.000 1.034 67 A CA -0.852 51.055 52.037 -0.217 0.000 0.655 67 A CB 0.936 19.687 19.000 -0.415 0.000 1.299 67 A HN 0.058 nan 8.150 nan 0.000 0.427 68 R N 0.102 120.297 120.500 -0.509 0.000 2.575 68 R HA 0.727 5.063 4.340 -0.007 0.000 0.293 68 R C -2.116 173.870 176.300 -0.523 0.000 0.983 68 R CA -0.490 55.406 56.100 -0.341 0.000 0.887 68 R CB 0.913 31.123 30.300 -0.150 0.000 1.184 68 R HN 0.582 nan 8.270 nan 0.000 0.445 69 F N 5.594 125.573 119.950 0.048 0.000 2.453 69 F HA 0.344 4.868 4.527 -0.005 0.000 0.358 69 F C -1.680 174.146 175.800 0.043 0.000 1.129 69 F CA -2.022 56.004 58.000 0.044 0.000 1.200 69 F CB 1.087 40.114 39.000 0.046 0.000 1.431 69 F HN 0.324 nan 8.300 nan 0.000 0.503 70 P HA 0.180 nan 4.420 nan 0.000 0.268 70 P C 0.344 177.713 177.300 0.116 0.000 1.208 70 P CA 0.114 63.279 63.100 0.108 0.000 0.777 70 P CB 1.402 33.139 31.700 0.063 0.000 0.875 71 G N 1.013 109.872 108.800 0.099 0.000 2.583 71 G HA2 0.548 4.504 3.960 -0.007 0.000 0.280 71 G HA3 0.548 4.504 3.960 -0.007 0.000 0.280 71 G C -0.320 174.621 174.900 0.070 0.000 1.376 71 G CA -0.407 44.746 45.100 0.088 0.000 1.043 71 G HN 0.670 nan 8.290 nan 0.000 0.538 72 T N -3.563 111.027 114.554 0.061 0.000 2.899 72 T HA 0.463 4.810 4.350 -0.007 0.000 0.284 72 T C 1.184 175.909 174.700 0.043 0.000 1.004 72 T CA 0.693 62.820 62.100 0.044 0.000 1.043 72 T CB 1.124 70.010 68.868 0.031 0.000 1.013 72 T HN 2.175 nan 8.240 nan 0.000 0.518 73 G N 1.235 110.051 108.800 0.026 0.000 2.273 73 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.280 73 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.280 73 G C -0.063 174.863 174.900 0.043 0.000 1.047 73 G CA -0.136 44.976 45.100 0.019 0.000 0.869 73 G HN 0.888 nan 8.290 nan 0.000 0.502 74 E N 0.957 121.186 120.200 0.047 0.000 2.414 74 E HA 0.164 4.511 4.350 -0.007 0.000 0.263 74 E C -1.633 175.000 176.600 0.055 0.000 1.000 74 E CA -1.282 55.151 56.400 0.055 0.000 0.914 74 E CB 0.633 30.360 29.700 0.046 0.000 0.948 74 E HN 0.365 nan 8.360 nan 0.000 0.444 75 P HA 0.030 nan 4.420 nan 0.000 0.265 75 P C 0.217 177.557 177.300 0.067 0.000 1.193 75 P CA 0.160 63.305 63.100 0.075 0.000 0.765 75 P CB 0.702 32.453 31.700 0.085 0.000 0.823 76 R N 1.712 122.259 120.500 0.078 0.000 2.115 76 R HA 0.152 4.488 4.340 -0.007 0.000 0.226 76 R C 1.408 177.762 176.300 0.091 0.000 1.100 76 R CA 1.337 57.483 56.100 0.077 0.000 0.980 76 R CB -0.085 30.265 30.300 0.083 0.000 0.875 76 R HN 0.695 nan 8.270 nan 0.000 0.445 77 G N -0.851 108.017 108.800 0.112 0.000 2.570 77 G HA2 0.127 4.083 3.960 -0.007 0.000 0.310 77 G HA3 0.127 4.083 3.960 -0.007 0.000 0.310 77 G C -0.254 174.701 174.900 0.092 0.000 1.266 77 G CA -0.673 44.496 45.100 0.114 0.000 0.825 77 G HN -0.012 nan 8.290 nan 0.000 0.483 78 I N -0.296 120.288 120.570 0.022 0.000 2.286 78 I HA 0.069 4.235 4.170 -0.007 0.000 0.248 78 I C 2.274 178.311 176.117 -0.133 0.000 1.115 78 I CA 1.498 62.749 61.300 -0.082 0.000 1.392 78 I CB -0.432 37.438 38.000 -0.217 0.000 1.065 78 I HN 0.378 nan 8.210 nan 0.000 0.418 79 F N 0.764 120.781 119.950 0.113 0.000 2.171 79 F HA -0.172 4.351 4.527 -0.007 0.000 0.300 79 F C 2.306 178.161 175.800 0.093 0.000 1.090 79 F CA 1.550 59.611 58.000 0.101 0.000 1.293 79 F CB -0.959 38.090 39.000 0.082 0.000 1.013 79 F HN 0.104 nan 8.300 nan 0.000 0.486 80 D N 0.163 120.707 120.400 0.240 0.000 2.144 80 D HA -0.115 4.521 4.640 -0.007 0.000 0.200 80 D C 2.112 178.498 176.300 0.144 0.000 0.978 80 D CA 1.076 55.181 54.000 0.174 0.000 0.833 80 D CB -0.245 40.638 40.800 0.138 0.000 0.961 80 D HN 0.217 nan 8.370 nan 0.000 0.470 81 K N 0.086 120.554 120.400 0.114 0.000 2.097 81 K HA -0.039 4.277 4.320 -0.007 0.000 0.206 81 K C 2.239 178.883 176.600 0.074 0.000 1.049 81 K CA 0.554 56.894 56.287 0.088 0.000 0.933 81 K CB -0.078 32.470 32.500 0.079 0.000 0.717 81 K HN 0.157 nan 8.250 nan 0.000 0.442 82 L N 1.052 122.323 121.223 0.080 0.000 2.046 82 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 82 L C 1.853 178.763 176.870 0.067 0.000 1.077 82 L CA 1.050 55.928 54.840 0.062 0.000 0.747 82 L CB -0.443 41.673 42.059 0.096 0.000 0.896 82 L HN 0.170 nan 8.230 nan 0.000 0.432 83 D N 0.100 120.572 120.400 0.120 0.000 2.123 83 D HA -0.187 4.449 4.640 -0.007 0.000 0.196 83 D C 1.765 178.144 176.300 0.132 0.000 0.992 83 D CA 1.259 55.342 54.000 0.138 0.000 0.833 83 D CB -0.172 40.741 40.800 0.188 0.000 0.954 83 D HN 0.294 nan 8.370 nan 0.000 0.455 84 D N -0.480 120.003 120.400 0.139 0.000 2.149 84 D HA -0.069 4.567 4.640 -0.007 0.000 0.201 84 D C 2.138 178.425 176.300 -0.022 0.000 0.972 84 D CA 0.406 54.468 54.000 0.103 0.000 0.835 84 D CB -0.479 40.402 40.800 0.136 0.000 0.966 84 D HN 0.210 nan 8.370 nan 0.000 0.476 85 C N 0.995 120.281 119.300 -0.023 0.000 2.422 85 C HA 0.005 4.462 4.460 -0.007 0.000 0.279 85 C C 2.819 177.757 174.990 -0.087 0.000 1.305 85 C CA 0.634 59.610 59.018 -0.071 0.000 1.757 85 C CB -0.970 26.725 27.740 -0.075 0.000 1.962 85 C HN 0.349 nan 8.230 nan 0.000 0.499 86 A N 0.131 122.913 122.820 -0.063 0.000 1.972 86 A HA -0.073 4.243 4.320 -0.007 0.000 0.219 86 A C 2.240 179.775 177.584 -0.080 0.000 1.169 86 A CA 1.873 53.870 52.037 -0.066 0.000 0.635 86 A CB -0.509 18.473 19.000 -0.031 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.222 120.058 119.914 -0.129 0.000 2.307 87 V HA -0.243 3.873 4.120 -0.007 0.000 0.245 87 V C 2.403 178.409 176.094 -0.147 0.000 1.045 87 V CA 1.942 64.127 62.300 -0.192 0.000 1.024 87 V CB -0.653 30.926 31.823 -0.406 0.000 0.651 87 V HN 0.589 nan 8.190 nan 0.000 0.449 88 I N 0.130 120.606 120.570 -0.156 0.000 2.163 88 I HA -0.308 3.858 4.170 -0.007 0.000 0.243 88 I C 2.652 178.712 176.117 -0.094 0.000 1.085 88 I CA 1.932 63.147 61.300 -0.142 0.000 1.347 88 I CB -0.450 37.464 38.000 -0.144 0.000 1.044 88 I HN 0.366 nan 8.210 nan 0.000 0.408 89 Q N 1.255 121.002 119.800 -0.089 0.000 2.079 89 Q HA -0.262 4.074 4.340 -0.007 0.000 0.200 89 Q C 2.148 178.122 176.000 -0.043 0.000 0.974 89 Q CA 1.810 57.569 55.803 -0.074 0.000 0.840 89 Q CB -0.430 28.246 28.738 -0.103 0.000 0.898 89 Q HN 0.485 nan 8.270 nan 0.000 0.430 90 Q N -0.607 119.175 119.800 -0.030 0.000 2.096 90 Q HA -0.145 4.191 4.340 -0.007 0.000 0.204 90 Q C 1.955 177.959 176.000 0.006 0.000 0.982 90 Q CA 1.689 57.501 55.803 0.015 0.000 0.850 90 Q CB -0.056 28.713 28.738 0.051 0.000 0.901 90 Q HN 0.529 nan 8.270 nan 0.000 0.422 91 L N -0.521 120.692 121.223 -0.018 0.000 2.162 91 L HA -0.051 4.285 4.340 -0.007 0.000 0.205 91 L C 2.558 179.420 176.870 -0.014 0.000 1.086 91 L CA 1.483 56.313 54.840 -0.016 0.000 0.778 91 L CB -0.328 41.716 42.059 -0.024 0.000 0.928 91 L HN 0.367 nan 8.230 nan 0.000 0.446 92 T N -4.943 109.600 114.554 -0.019 0.000 3.040 92 T HA 0.051 4.397 4.350 -0.007 0.000 0.252 92 T C 1.160 175.879 174.700 0.031 0.000 1.064 92 T CA -0.337 61.761 62.100 -0.002 0.000 1.110 92 T CB 0.205 69.066 68.868 -0.012 0.000 0.921 92 T HN 0.102 nan 8.240 nan 0.000 0.480 93 R N 0.404 120.920 120.500 0.027 0.000 3.863 93 R HA -0.163 4.173 4.340 -0.007 0.000 0.313 93 R C 0.878 177.267 176.300 0.149 0.000 1.202 93 R CA 0.884 57.019 56.100 0.058 0.000 0.852 93 R CB -2.418 27.928 30.300 0.076 0.000 1.292 93 R HN 0.717 nan 8.270 nan 0.000 0.519 94 A N -0.283 122.613 122.820 0.128 0.000 2.431 94 A HA 0.170 4.486 4.320 -0.007 0.000 0.239 94 A C 0.883 178.567 177.584 0.166 0.000 1.230 94 A CA 0.824 53.003 52.037 0.236 0.000 0.928 94 A CB 0.462 19.554 19.000 0.152 0.000 1.006 94 A HN 0.294 nan 8.150 nan 0.000 0.520 95 T N -2.598 111.967 114.554 0.019 0.000 3.585 95 T HA 0.336 4.682 4.350 -0.007 0.000 0.252 95 T C -1.868 172.738 174.700 -0.156 0.000 1.382 95 T CA -0.965 61.103 62.100 -0.053 0.000 1.584 95 T CB 0.932 69.768 68.868 -0.053 0.000 0.892 95 T HN 0.099 nan 8.240 nan 0.000 0.671 96 P HA -0.012 nan 4.420 nan 0.000 0.226 96 P C -0.080 177.045 177.300 -0.291 0.000 1.153 96 P CA 0.454 63.349 63.100 -0.343 0.000 0.777 96 P CB 0.069 31.421 31.700 -0.581 0.000 0.794 97 N N -0.891 117.668 118.700 -0.236 0.000 2.370 97 N HA 0.412 5.149 4.740 -0.007 0.000 0.303 97 N C -1.170 174.238 175.510 -0.169 0.000 1.103 97 N CA -0.915 52.006 53.050 -0.215 0.000 0.848 97 N CB 2.382 40.785 38.487 -0.138 0.000 1.235 97 N HN -0.311 nan 8.380 nan 0.000 0.496 98 V N 0.894 120.690 119.914 -0.196 0.000 2.628 98 V HA 0.425 4.542 4.120 -0.007 0.000 0.306 98 V C -0.354 175.780 176.094 0.068 0.000 1.045 98 V CA -0.721 61.522 62.300 -0.094 0.000 0.905 98 V CB 1.827 33.575 31.823 -0.125 0.000 0.997 98 V HN 0.658 nan 8.190 nan 0.000 0.436 99 S N 5.157 120.898 115.700 0.069 0.000 2.438 99 S HA 0.632 5.098 4.470 -0.007 0.000 0.293 99 S C -0.351 174.450 174.600 0.335 0.000 1.141 99 S CA -0.445 57.875 58.200 0.199 0.000 1.080 99 S CB 0.496 63.804 63.200 0.179 0.000 0.978 99 S HN 0.465 nan 8.310 nan 0.000 0.479 100 L N 3.471 124.915 121.223 0.369 0.000 2.360 100 L HA 0.492 4.828 4.340 -0.007 0.000 0.271 100 L C 0.136 177.253 176.870 0.412 0.000 1.057 100 L CA -0.695 54.376 54.840 0.383 0.000 0.803 100 L CB 0.801 42.997 42.059 0.228 0.000 1.207 100 L HN 0.578 nan 8.230 nan 0.000 0.445 101 H N 3.552 122.854 119.070 0.386 0.000 2.547 101 H HA 0.458 5.010 4.556 -0.007 0.000 0.342 101 H C -1.008 174.363 175.328 0.072 0.000 1.048 101 H CA -0.555 55.607 56.048 0.189 0.000 1.204 101 H CB 1.775 31.658 29.762 0.200 0.000 1.493 101 H HN 0.239 nan 8.280 nan 0.000 0.511 102 I N 6.828 127.452 120.570 0.089 0.000 2.460 102 I HA 0.191 4.357 4.170 -0.007 0.000 0.298 102 I C -1.630 174.517 176.117 0.051 0.000 0.989 102 I CA -2.627 58.720 61.300 0.078 0.000 1.173 102 I CB 1.798 39.803 38.000 0.008 0.000 1.338 102 I HN 0.462 nan 8.210 nan 0.000 0.456 103 P HA -0.022 nan 4.420 nan 0.000 0.249 103 P C 1.096 178.518 177.300 0.203 0.000 1.229 103 P CA 0.391 63.551 63.100 0.100 0.000 0.788 103 P CB 0.205 31.963 31.700 0.096 0.000 1.072 104 W N 1.899 123.276 121.300 0.129 0.000 2.321 104 W HA -0.111 4.546 4.660 -0.006 0.000 0.306 104 W C 0.964 177.549 176.519 0.109 0.000 1.217 104 W CA 1.155 58.567 57.345 0.112 0.000 1.257 104 W CB -1.654 27.884 29.460 0.129 0.000 1.145 104 W HN 0.121 nan 8.180 nan 0.000 0.509 105 D N -0.289 120.324 120.400 0.355 0.000 2.388 105 D HA 0.023 4.659 4.640 -0.007 0.000 0.221 105 D C 0.349 176.706 176.300 0.094 0.000 1.133 105 D CA 0.077 54.196 54.000 0.199 0.000 0.831 105 D CB -0.253 40.674 40.800 0.211 0.000 0.962 105 D HN 0.068 nan 8.370 nan 0.000 0.502 106 K N 1.251 121.718 120.400 0.112 0.000 2.447 106 K HA 0.307 4.623 4.320 -0.007 0.000 0.281 106 K C -0.423 176.211 176.600 0.058 0.000 1.031 106 K CA 0.061 56.388 56.287 0.068 0.000 1.019 106 K CB 0.388 32.936 32.500 0.080 0.000 0.918 106 K HN 0.073 nan 8.250 nan 0.000 0.476 107 A N 3.532 126.375 122.820 0.038 0.000 2.540 107 A HA 0.183 4.499 4.320 -0.007 0.000 0.291 107 A C -1.684 175.946 177.584 0.076 0.000 1.083 107 A CA -0.894 51.193 52.037 0.083 0.000 0.650 107 A CB 0.706 19.749 19.000 0.071 0.000 1.292 107 A HN 0.787 nan 8.150 nan 0.000 0.435 108 D N 0.674 121.151 120.400 0.128 0.000 2.412 108 D HA 0.323 4.960 4.640 -0.007 0.000 0.257 108 D C -1.522 174.820 176.300 0.070 0.000 1.217 108 D CA -0.806 53.248 54.000 0.090 0.000 0.897 108 D CB 0.881 41.742 40.800 0.102 0.000 1.132 108 D HN 0.100 nan 8.370 nan 0.000 0.493 109 P HA -0.203 nan 4.420 nan 0.000 0.216 109 P C 0.839 178.137 177.300 -0.003 0.000 1.153 109 P CA 1.625 64.706 63.100 -0.032 0.000 0.858 109 P CB 0.169 31.844 31.700 -0.042 0.000 0.789 110 K N -0.337 120.080 120.400 0.028 0.000 2.097 110 K HA -0.167 4.150 4.320 -0.007 0.000 0.206 110 K C 2.070 178.722 176.600 0.086 0.000 1.049 110 K CA 1.369 57.683 56.287 0.045 0.000 0.933 110 K CB -0.332 32.190 32.500 0.037 0.000 0.717 110 K HN 0.289 nan 8.250 nan 0.000 0.442 111 E N 0.811 121.088 120.200 0.127 0.000 2.107 111 E HA -0.117 4.229 4.350 -0.007 0.000 0.191 111 E C 2.080 178.887 176.600 0.346 0.000 0.982 111 E CA 0.689 57.217 56.400 0.213 0.000 0.809 111 E CB -0.015 29.839 29.700 0.257 0.000 0.756 111 E HN 0.211 nan 8.360 nan 0.000 0.459 112 L N 0.920 122.291 121.223 0.247 0.000 2.017 112 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 112 L C 2.552 179.565 176.870 0.238 0.000 1.073 112 L CA 1.134 56.068 54.840 0.157 0.000 0.745 112 L CB -0.345 41.627 42.059 -0.144 0.000 0.894 112 L HN 0.028 nan 8.230 nan 0.000 0.432 113 K N 0.592 121.067 120.400 0.125 0.000 2.057 113 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 113 K C 1.986 178.716 176.600 0.216 0.000 1.049 113 K CA 1.639 58.053 56.287 0.211 0.000 0.931 113 K CB -0.377 32.182 32.500 0.099 0.000 0.714 113 K HN 0.242 nan 8.250 nan 0.000 0.440 114 A N 0.582 123.502 122.820 0.168 0.000 1.902 114 A HA -0.153 4.164 4.320 -0.007 0.000 0.217 114 A C 2.208 179.879 177.584 0.144 0.000 1.181 114 A CA 1.918 54.032 52.037 0.129 0.000 0.623 114 A CB -0.601 18.458 19.000 0.097 0.000 0.818 114 A HN 0.335 nan 8.150 nan 0.000 0.443 115 R N 0.011 120.644 120.500 0.222 0.000 2.075 115 R HA -0.016 4.321 4.340 -0.007 0.000 0.232 115 R C 2.158 178.556 176.300 0.163 0.000 1.126 115 R CA 1.890 58.123 56.100 0.222 0.000 0.963 115 R CB -1.360 29.180 30.300 0.399 0.000 0.858 115 R HN 0.377 nan 8.270 nan 0.000 0.435 116 G N 0.402 109.332 108.800 0.217 0.000 2.459 116 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.217 116 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.217 116 G C 1.003 175.903 174.900 0.001 0.000 1.183 116 G CA 1.067 46.203 45.100 0.061 0.000 0.776 116 G HN 0.356 nan 8.290 nan 0.000 0.552 117 D N 1.090 121.525 120.400 0.059 0.000 2.123 117 D HA -0.065 4.571 4.640 -0.007 0.000 0.196 117 D C 2.804 179.096 176.300 -0.014 0.000 0.992 117 D CA 1.270 55.280 54.000 0.016 0.000 0.833 117 D CB -0.492 40.333 40.800 0.041 0.000 0.954 117 D HN 0.322 nan 8.370 nan 0.000 0.455 118 A N 0.445 123.267 122.820 0.004 0.000 1.972 118 A HA -0.082 4.234 4.320 -0.007 0.000 0.219 118 A C 2.260 179.807 177.584 -0.061 0.000 1.169 118 A CA 0.839 52.862 52.037 -0.023 0.000 0.635 118 A CB -0.546 18.456 19.000 0.002 0.000 0.810 118 A HN 0.227 nan 8.150 nan 0.000 0.446 119 L N -1.518 119.675 121.223 -0.050 0.000 2.567 119 L HA 0.231 4.567 4.340 -0.007 0.000 0.225 119 L C 1.495 178.299 176.870 -0.109 0.000 1.119 119 L CA 0.488 55.282 54.840 -0.076 0.000 0.871 119 L CB -0.072 41.960 42.059 -0.044 0.000 1.036 119 L HN 0.554 nan 8.230 nan 0.000 0.459 120 G N 0.992 109.726 108.800 -0.109 0.000 2.171 120 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.238 120 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.238 120 G C -0.188 174.617 174.900 -0.159 0.000 1.039 120 G CA -0.146 44.881 45.100 -0.122 0.000 0.759 120 G HN 0.204 nan 8.290 nan 0.000 0.501 121 L N -0.489 120.621 121.223 -0.188 0.000 2.342 121 L HA 0.854 5.190 4.340 -0.007 0.000 0.271 121 L C 0.958 177.595 176.870 -0.389 0.000 1.008 121 L CA -0.559 54.108 54.840 -0.290 0.000 0.818 121 L CB 2.047 43.913 42.059 -0.323 0.000 1.296 121 L HN 0.246 nan 8.230 nan 0.000 0.427 122 G N 0.305 108.839 108.800 -0.444 0.000 3.016 122 G HA2 0.747 4.703 3.960 -0.007 0.000 0.270 122 G HA3 0.747 4.703 3.960 -0.007 0.000 0.270 122 G C -1.608 172.885 174.900 -0.678 0.000 1.352 122 G CA -0.424 44.427 45.100 -0.414 0.000 1.060 122 G HN 0.272 nan 8.290 nan 0.000 0.538 123 F N -0.153 119.773 119.950 -0.041 0.000 2.529 123 F HA 0.383 4.907 4.527 -0.006 0.000 0.320 123 F C 0.364 176.138 175.800 -0.043 0.000 1.118 123 F CA -0.824 57.159 58.000 -0.028 0.000 0.915 123 F CB 2.339 41.334 39.000 -0.008 0.000 1.161 123 F HN 0.368 nan 8.300 nan 0.000 0.445 124 D N 1.055 121.533 120.400 0.130 0.000 2.475 124 D HA 0.523 5.160 4.640 -0.007 0.000 0.286 124 D C -0.129 176.209 176.300 0.063 0.000 1.205 124 D CA -0.275 53.765 54.000 0.068 0.000 1.092 124 D CB 1.336 42.180 40.800 0.073 0.000 1.147 124 D HN 0.621 nan 8.370 nan 0.000 0.575 125 A N 0.650 123.512 122.820 0.071 0.000 2.531 125 A HA 0.170 4.486 4.320 -0.007 0.000 0.236 125 A C 0.603 178.248 177.584 0.103 0.000 1.062 125 A CA 0.102 52.167 52.037 0.046 0.000 0.760 125 A CB 0.072 19.189 19.000 0.194 0.000 0.995 125 A HN 0.415 nan 8.150 nan 0.000 0.501 126 M N 2.032 121.661 119.600 0.048 0.000 2.228 126 M HA 0.220 4.696 4.480 -0.007 0.000 0.326 126 M C 0.059 176.389 176.300 0.051 0.000 1.122 126 M CA 0.192 55.538 55.300 0.077 0.000 1.161 126 M CB 0.198 32.853 32.600 0.093 0.000 1.437 126 M HN 0.678 nan 8.290 nan 0.000 0.465 127 N N 0.749 119.413 118.700 -0.061 0.000 2.346 127 N HA 0.321 5.058 4.740 -0.007 0.000 0.289 127 N C -0.963 174.311 175.510 -0.393 0.000 1.027 127 N CA -0.244 52.636 53.050 -0.283 0.000 0.864 127 N CB 1.948 40.041 38.487 -0.656 0.000 1.370 127 N HN 0.631 nan 8.380 nan 0.000 0.481 128 S N 1.449 117.044 115.700 -0.174 0.000 2.652 128 S HA 0.372 4.838 4.470 -0.007 0.000 0.270 128 S C -0.059 174.573 174.600 0.054 0.000 1.243 128 S CA -0.709 57.499 58.200 0.013 0.000 0.999 128 S CB 1.614 64.856 63.200 0.070 0.000 0.973 128 S HN 0.566 nan 8.310 nan 0.000 0.544 129 N N 0.695 119.434 118.700 0.066 0.000 2.609 129 N HA 0.253 4.989 4.740 -0.007 0.000 0.268 129 N C -0.684 174.332 175.510 -0.824 0.000 1.106 129 N CA -0.375 52.333 53.050 -0.570 0.000 0.823 129 N CB 1.321 39.316 38.487 -0.820 0.000 1.263 129 N HN 0.852 nan 8.380 nan 0.000 0.533 130 T N 0.048 114.178 114.554 -0.707 0.000 3.380 130 T HA 0.229 4.575 4.350 -0.007 0.000 0.289 130 T C 0.392 174.714 174.700 -0.631 0.000 1.012 130 T CA -0.492 61.059 62.100 -0.914 0.000 0.944 130 T CB -1.233 66.986 68.868 -1.082 0.000 1.172 130 T HN 0.260 nan 8.240 nan 0.000 0.502 131 F N 0.401 120.186 119.950 -0.276 0.000 2.661 131 F HA 0.658 5.181 4.527 -0.006 0.000 0.306 131 F C 0.149 175.944 175.800 -0.008 0.000 1.094 131 F CA -1.072 56.820 58.000 -0.180 0.000 1.254 131 F CB -0.201 38.659 39.000 -0.235 0.000 1.040 131 F HN 0.308 nan 8.300 nan 0.000 0.562 132 S N -1.235 114.407 115.700 -0.096 0.000 2.547 132 S HA 0.456 4.922 4.470 -0.007 0.000 0.270 132 S C -1.730 172.898 174.600 0.047 0.000 1.150 132 S CA -0.958 57.263 58.200 0.034 0.000 0.850 132 S CB 2.029 65.254 63.200 0.043 0.000 1.118 132 S HN 0.018 nan 8.310 nan 0.000 0.461 133 D N 1.379 121.802 120.400 0.040 0.000 2.225 133 D HA 0.673 5.309 4.640 -0.007 0.000 0.248 133 D C 0.140 176.423 176.300 -0.028 0.000 1.096 133 D CA 0.034 54.016 54.000 -0.030 0.000 0.863 133 D CB 1.697 42.450 40.800 -0.078 0.000 1.156 133 D HN 0.849 nan 8.370 nan 0.000 0.450 134 A N 3.177 125.966 122.820 -0.052 0.000 2.269 134 A HA 0.656 4.972 4.320 -0.007 0.000 0.319 134 A C -2.298 175.266 177.584 -0.033 0.000 1.110 134 A CA -1.233 50.791 52.037 -0.021 0.000 0.847 134 A CB 0.377 19.365 19.000 -0.019 0.000 1.161 134 A HN 0.386 nan 8.150 nan 0.000 0.497 135 P HA 0.279 nan 4.420 nan 0.000 0.271 135 P C 0.710 177.992 177.300 -0.031 0.000 1.218 135 P CA 1.298 64.387 63.100 -0.019 0.000 0.780 135 P CB 0.947 32.648 31.700 0.000 0.000 0.901 136 G N 1.234 110.007 108.800 -0.045 0.000 2.179 136 G HA2 -0.234 3.723 3.960 -0.007 0.000 0.260 136 G HA3 -0.234 3.723 3.960 -0.007 0.000 0.260 136 G C 0.143 174.997 174.900 -0.076 0.000 0.977 136 G CA -0.193 44.876 45.100 -0.051 0.000 0.641 136 G HN 0.639 nan 8.290 nan 0.000 0.533 137 Q N -0.281 119.456 119.800 -0.106 0.000 2.337 137 Q HA 0.556 4.893 4.340 -0.007 0.000 0.270 137 Q C 1.645 177.533 176.000 -0.186 0.000 1.002 137 Q CA 0.172 55.886 55.803 -0.148 0.000 0.888 137 Q CB 1.149 29.747 28.738 -0.234 0.000 1.222 137 Q HN 0.547 nan 8.270 nan 0.000 0.400 138 A N 3.432 126.133 122.820 -0.198 0.000 2.014 138 A HA -0.071 4.245 4.320 -0.007 0.000 0.218 138 A C -0.107 177.060 177.584 -0.696 0.000 1.163 138 A CA 1.158 52.967 52.037 -0.381 0.000 0.652 138 A CB -0.067 18.737 19.000 -0.326 0.000 0.808 138 A HN 0.761 nan 8.150 nan 0.000 0.449 139 H N -1.873 117.070 119.070 -0.212 0.000 2.717 139 H HA 0.538 5.090 4.556 -0.007 0.000 0.366 139 H C -0.403 174.680 175.328 -0.407 0.000 1.132 139 H CA -0.222 55.671 56.048 -0.258 0.000 1.180 139 H CB 1.553 31.161 29.762 -0.257 0.000 1.678 139 H HN 0.114 nan 8.280 nan 0.000 0.537 140 S N 0.999 116.584 115.700 -0.193 0.000 2.586 140 S HA 0.129 4.595 4.470 -0.007 0.000 0.274 140 S C -0.200 174.293 174.600 -0.179 0.000 1.281 140 S CA -0.463 57.591 58.200 -0.242 0.000 1.035 140 S CB 0.364 63.505 63.200 -0.098 0.000 0.962 140 S HN 0.589 nan 8.310 nan 0.000 0.512 141 Y N 2.551 122.850 120.300 -0.002 0.000 2.532 141 Y HA 0.309 4.855 4.550 -0.007 0.000 0.283 141 Y C 1.824 177.738 175.900 0.024 0.000 1.181 141 Y CA -0.467 57.653 58.100 0.032 0.000 1.256 141 Y CB -0.476 37.966 38.460 -0.030 0.000 1.112 141 Y HN 0.729 nan 8.280 nan 0.000 0.521 142 K N 0.013 120.444 120.400 0.053 0.000 2.044 142 K HA -0.223 4.093 4.320 -0.007 0.000 0.210 142 K C 0.316 176.780 176.600 -0.226 0.000 1.049 142 K CA 1.925 58.104 56.287 -0.180 0.000 0.927 142 K CB -0.182 32.049 32.500 -0.449 0.000 0.713 142 K HN 0.310 nan 8.250 nan 0.000 0.443 143 Y N -0.258 120.152 120.300 0.183 0.000 2.571 143 Y HA 0.343 4.889 4.550 -0.006 0.000 0.275 143 Y C 0.603 176.503 175.900 0.000 0.000 1.179 143 Y CA 0.169 58.299 58.100 0.050 0.000 1.242 143 Y CB 1.062 39.484 38.460 -0.063 0.000 1.126 143 Y HN 0.302 nan 8.280 nan 0.000 0.524 144 G N -0.770 108.195 108.800 0.274 0.000 2.347 144 G HA2 0.239 4.195 3.960 -0.007 0.000 0.477 144 G HA3 0.239 4.195 3.960 -0.007 0.000 0.477 144 G C -0.059 175.050 174.900 0.348 0.000 1.349 144 G CA -0.236 44.995 45.100 0.219 0.000 1.000 144 G HN 0.260 nan 8.290 nan 0.000 0.605 145 S N -1.194 114.597 115.700 0.152 0.000 4.163 145 S HA 0.347 4.813 4.470 -0.007 0.000 0.164 145 S C 1.989 176.617 174.600 0.046 0.000 0.896 145 S CA 0.570 58.776 58.200 0.011 0.000 1.125 145 S CB -0.258 62.626 63.200 -0.527 0.000 1.698 145 S HN 0.882 nan 8.310 nan 0.000 0.817 146 L N 2.814 124.020 121.223 -0.029 0.000 2.353 146 L HA 0.082 4.418 4.340 -0.007 0.000 0.220 146 L C 2.096 179.009 176.870 0.072 0.000 1.133 146 L CA 1.415 56.246 54.840 -0.015 0.000 0.798 146 L CB -0.469 41.530 42.059 -0.100 0.000 0.922 146 L HN 0.713 nan 8.230 nan 0.000 0.445 147 S N -3.307 112.482 115.700 0.147 0.000 2.650 147 S HA 0.052 4.518 4.470 -0.007 0.000 0.240 147 S C 0.687 175.376 174.600 0.149 0.000 1.007 147 S CA -0.605 57.696 58.200 0.167 0.000 0.984 147 S CB -0.283 63.041 63.200 0.205 0.000 0.910 147 S HN 0.297 nan 8.310 nan 0.000 0.509 148 H N 2.909 122.028 119.070 0.080 0.000 2.948 148 H HA 0.042 4.594 4.556 -0.007 0.000 0.351 148 H C 1.631 176.994 175.328 0.059 0.000 1.079 148 H CA 1.710 57.813 56.048 0.092 0.000 1.407 148 H CB 1.419 31.249 29.762 0.112 0.000 1.373 148 H HN 0.460 nan 8.280 nan 0.000 0.605 149 T N 1.043 115.626 114.554 0.049 0.000 2.915 149 T HA -0.166 4.180 4.350 -0.007 0.000 0.269 149 T C 0.941 175.760 174.700 0.198 0.000 1.071 149 T CA 0.705 62.862 62.100 0.095 0.000 1.132 149 T CB -0.074 68.788 68.868 -0.010 0.000 0.878 149 T HN 0.413 nan 8.240 nan 0.000 0.479 150 N N 1.085 120.051 118.700 0.443 0.000 2.411 150 N HA 0.545 5.281 4.740 -0.007 0.000 0.259 150 N C 1.104 176.616 175.510 0.004 0.000 1.103 150 N CA 0.314 53.451 53.050 0.145 0.000 0.954 150 N CB 1.026 39.526 38.487 0.020 0.000 1.085 150 N HN 0.231 nan 8.380 nan 0.000 0.485 151 A N 3.858 126.665 122.820 -0.021 0.000 1.940 151 A HA -0.162 4.154 4.320 -0.007 0.000 0.219 151 A C 2.080 179.591 177.584 -0.121 0.000 1.176 151 A CA 1.979 53.987 52.037 -0.049 0.000 0.631 151 A CB -1.057 17.922 19.000 -0.035 0.000 0.814 151 A HN 0.757 nan 8.150 nan 0.000 0.446 152 A N -1.188 121.506 122.820 -0.212 0.000 1.972 152 A HA -0.066 4.250 4.320 -0.007 0.000 0.219 152 A C 2.271 179.546 177.584 -0.516 0.000 1.169 152 A CA 2.218 54.045 52.037 -0.350 0.000 0.635 152 A CB -1.095 17.637 19.000 -0.446 0.000 0.810 152 A HN 0.445 nan 8.150 nan 0.000 0.446 153 T N -0.359 113.857 114.554 -0.563 0.000 2.857 153 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 153 T C 2.039 176.684 174.700 -0.091 0.000 1.048 153 T CA 1.305 63.163 62.100 -0.405 0.000 1.139 153 T CB -0.200 68.325 68.868 -0.570 0.000 0.874 153 T HN 0.516 nan 8.240 nan 0.000 0.455 154 R N 1.180 121.642 120.500 -0.063 0.000 2.081 154 R HA 0.063 4.399 4.340 -0.007 0.000 0.235 154 R C 2.835 179.123 176.300 -0.020 0.000 1.131 154 R CA 1.262 57.360 56.100 -0.004 0.000 0.960 154 R CB -0.515 29.784 30.300 -0.001 0.000 0.856 154 R HN 0.354 nan 8.270 nan 0.000 0.436 155 A N 1.242 124.034 122.820 -0.048 0.000 1.933 155 A HA -0.242 4.074 4.320 -0.007 0.000 0.218 155 A C 2.136 179.719 177.584 -0.001 0.000 1.175 155 A CA 1.390 53.406 52.037 -0.034 0.000 0.628 155 A CB -0.489 18.483 19.000 -0.047 0.000 0.814 155 A HN 0.389 nan 8.150 nan 0.000 0.444 156 Q N -0.559 119.250 119.800 0.014 0.000 2.079 156 Q HA -0.106 4.230 4.340 -0.007 0.000 0.200 156 Q C 2.149 178.235 176.000 0.143 0.000 0.974 156 Q CA 1.489 57.340 55.803 0.080 0.000 0.840 156 Q CB -0.320 28.476 28.738 0.097 0.000 0.898 156 Q HN 0.596 nan 8.270 nan 0.000 0.430 157 A N -0.067 122.842 122.820 0.149 0.000 1.930 157 A HA -0.095 4.221 4.320 -0.007 0.000 0.217 157 A C 2.183 179.795 177.584 0.047 0.000 1.175 157 A CA 1.286 53.373 52.037 0.083 0.000 0.627 157 A CB -0.578 18.389 19.000 -0.055 0.000 0.815 157 A HN 0.298 nan 8.150 nan 0.000 0.443 158 V N 0.116 120.036 119.914 0.010 0.000 2.295 158 V HA -0.237 3.879 4.120 -0.007 0.000 0.246 158 V C 2.627 178.713 176.094 -0.012 0.000 1.049 158 V CA 2.424 64.711 62.300 -0.023 0.000 1.024 158 V CB -0.637 31.161 31.823 -0.041 0.000 0.648 158 V HN 0.731 nan 8.190 nan 0.000 0.447 159 E N -0.103 120.104 120.200 0.011 0.000 2.118 159 E HA -0.270 4.076 4.350 -0.007 0.000 0.195 159 E C 2.199 178.805 176.600 0.010 0.000 0.992 159 E CA 1.715 58.117 56.400 0.002 0.000 0.804 159 E CB -0.496 29.215 29.700 0.018 0.000 0.741 159 E HN 0.755 nan 8.360 nan 0.000 0.458 160 H N 0.128 119.184 119.070 -0.024 0.000 2.353 160 H HA -0.060 4.492 4.556 -0.007 0.000 0.300 160 H C 1.623 176.917 175.328 -0.057 0.000 1.090 160 H CA 1.642 57.672 56.048 -0.030 0.000 1.327 160 H CB 0.027 29.780 29.762 -0.016 0.000 1.383 160 H HN 0.215 nan 8.280 nan 0.000 0.508 161 N N 0.666 119.284 118.700 -0.137 0.000 2.188 161 N HA -0.107 4.629 4.740 -0.007 0.000 0.184 161 N C 2.306 177.702 175.510 -0.189 0.000 1.018 161 N CA 0.832 53.773 53.050 -0.182 0.000 0.858 161 N CB 0.023 38.467 38.487 -0.072 0.000 0.989 161 N HN 0.388 nan 8.380 nan 0.000 0.426 162 L N 1.140 122.271 121.223 -0.152 0.000 2.141 162 L HA -0.117 4.220 4.340 -0.007 0.000 0.209 162 L C 2.457 179.220 176.870 -0.179 0.000 1.094 162 L CA 0.949 55.693 54.840 -0.161 0.000 0.763 162 L CB -0.342 41.642 42.059 -0.125 0.000 0.908 162 L HN 0.220 nan 8.230 nan 0.000 0.437 163 E N -0.200 119.891 120.200 -0.182 0.000 2.106 163 E HA -0.221 4.125 4.350 -0.007 0.000 0.192 163 E C 2.315 178.802 176.600 -0.188 0.000 0.984 163 E CA 1.408 57.707 56.400 -0.168 0.000 0.806 163 E CB 0.032 29.642 29.700 -0.150 0.000 0.750 163 E HN 0.526 nan 8.360 nan 0.000 0.458 164 C N 0.378 119.526 119.300 -0.253 0.000 2.425 164 C HA -0.062 4.394 4.460 -0.007 0.000 0.277 164 C C 2.500 177.444 174.990 -0.077 0.000 1.280 164 C CA 0.331 59.240 59.018 -0.182 0.000 1.744 164 C CB -0.791 26.818 27.740 -0.219 0.000 1.989 164 C HN 0.499 nan 8.230 nan 0.000 0.491 165 I N 0.602 121.084 120.570 -0.147 0.000 2.315 165 I HA -0.141 4.025 4.170 -0.007 0.000 0.248 165 I C 2.572 178.513 176.117 -0.294 0.000 1.117 165 I CA 1.220 62.344 61.300 -0.294 0.000 1.404 165 I CB -0.518 37.184 38.000 -0.497 0.000 1.071 165 I HN 0.314 nan 8.210 nan 0.000 0.419 166 E N 0.940 121.011 120.200 -0.215 0.000 2.077 166 E HA -0.171 4.175 4.350 -0.007 0.000 0.193 166 E C 2.285 178.830 176.600 -0.091 0.000 0.989 166 E CA 1.317 57.619 56.400 -0.163 0.000 0.800 166 E CB -0.208 29.412 29.700 -0.132 0.000 0.746 166 E HN 0.530 nan 8.360 nan 0.000 0.452 167 I N 0.544 121.073 120.570 -0.069 0.000 2.226 167 I HA -0.174 3.992 4.170 -0.007 0.000 0.245 167 I C 2.489 178.600 176.117 -0.010 0.000 1.100 167 I CA 1.252 62.523 61.300 -0.049 0.000 1.374 167 I CB -0.585 37.380 38.000 -0.058 0.000 1.057 167 I HN 0.107 nan 8.210 nan 0.000 0.413 168 G N 0.969 109.826 108.800 0.096 0.000 2.418 168 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.217 168 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.217 168 G C 1.725 176.823 174.900 0.329 0.000 1.158 168 G CA 0.579 45.838 45.100 0.264 0.000 0.771 168 G HN 0.314 nan 8.290 nan 0.000 0.545 169 K N 0.531 121.092 120.400 0.269 0.000 2.103 169 K HA 0.033 4.349 4.320 -0.007 0.000 0.207 169 K C 2.803 179.460 176.600 0.096 0.000 1.048 169 K CA 1.053 57.455 56.287 0.191 0.000 0.930 169 K CB -0.168 32.299 32.500 -0.056 0.000 0.716 169 K HN 0.286 nan 8.250 nan 0.000 0.444 170 A N 1.060 123.898 122.820 0.031 0.000 2.067 170 A HA -0.060 4.256 4.320 -0.007 0.000 0.217 170 A C 1.913 179.491 177.584 -0.010 0.000 1.156 170 A CA 1.032 53.070 52.037 0.001 0.000 0.683 170 A CB -0.350 18.635 19.000 -0.025 0.000 0.808 170 A HN 0.390 nan 8.150 nan 0.000 0.455 171 I N -5.185 115.360 120.570 -0.042 0.000 3.968 171 I HA 0.531 4.697 4.170 -0.007 0.000 0.328 171 I C 1.175 177.320 176.117 0.047 0.000 1.290 171 I CA 0.467 61.700 61.300 -0.111 0.000 1.163 171 I CB 0.159 37.853 38.000 -0.510 0.000 1.024 171 I HN 0.305 nan 8.210 nan 0.000 0.413 172 G N 0.396 109.248 108.800 0.087 0.000 2.184 172 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.206 172 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.206 172 G C 0.402 175.346 174.900 0.073 0.000 0.995 172 G CA 0.108 45.276 45.100 0.113 0.000 0.651 172 G HN 0.642 nan 8.290 nan 0.000 0.511 173 S N -0.213 115.520 115.700 0.054 0.000 2.593 173 S HA 0.610 5.076 4.470 -0.007 0.000 0.269 173 S C 0.936 175.236 174.600 -0.500 0.000 1.334 173 S CA 0.320 58.439 58.200 -0.135 0.000 1.015 173 S CB 0.783 63.921 63.200 -0.104 0.000 0.912 173 S HN 0.188 nan 8.310 nan 0.000 0.541 174 K N 1.260 121.104 120.400 -0.927 0.000 2.564 174 K HA 0.464 4.780 4.320 -0.007 0.000 0.201 174 K C -0.545 175.026 176.600 -1.714 0.000 1.086 174 K CA -0.013 55.372 56.287 -1.504 0.000 1.062 174 K CB 0.754 32.880 32.500 -0.623 0.000 0.849 174 K HN 0.605 nan 8.250 nan 0.000 0.529 175 A N 0.692 122.526 122.820 -1.642 0.000 2.608 175 A HA 0.681 4.997 4.320 -0.007 0.000 0.292 175 A C -2.132 175.190 177.584 -0.436 0.000 1.066 175 A CA -0.722 50.787 52.037 -0.880 0.000 0.676 175 A CB 1.302 19.920 19.000 -0.637 0.000 1.277 175 A HN 0.085 nan 8.150 nan 0.000 0.413 176 L N 0.625 121.759 121.223 -0.147 0.000 2.381 176 L HA 0.774 5.110 4.340 -0.007 0.000 0.274 176 L C -0.589 176.301 176.870 0.033 0.000 0.988 176 L CA 0.261 55.130 54.840 0.049 0.000 0.824 176 L CB 2.122 44.278 42.059 0.161 0.000 1.263 176 L HN 0.650 nan 8.230 nan 0.000 0.410 177 T N 4.551 119.182 114.554 0.129 0.000 2.767 177 T HA 0.586 4.933 4.350 -0.007 0.000 0.284 177 T C -0.640 174.157 174.700 0.160 0.000 0.973 177 T CA -0.305 61.925 62.100 0.216 0.000 0.996 177 T CB 1.225 70.255 68.868 0.271 0.000 0.927 177 T HN 0.364 nan 8.240 nan 0.000 0.456 178 V N 4.542 124.567 119.914 0.185 0.000 2.326 178 V HA 0.445 4.562 4.120 -0.007 0.000 0.281 178 V C -0.890 175.356 176.094 0.253 0.000 1.015 178 V CA -0.989 61.417 62.300 0.176 0.000 0.823 178 V CB 0.799 32.698 31.823 0.126 0.000 1.009 178 V HN 0.909 nan 8.190 nan 0.000 0.436 179 W N 8.333 129.698 121.300 0.109 0.000 2.600 179 W HA 0.818 5.474 4.660 -0.006 0.000 0.325 179 W C -0.787 175.809 176.519 0.128 0.000 1.034 179 W CA -0.889 56.509 57.345 0.090 0.000 1.226 179 W CB 1.333 30.821 29.460 0.046 0.000 1.379 179 W HN 0.598 nan 8.180 nan 0.000 0.466 180 I N 2.785 122.776 120.570 -0.964 0.000 3.002 180 I HA 0.808 4.974 4.170 -0.007 0.000 0.310 180 I C 0.735 176.059 176.117 -1.322 0.000 1.087 180 I CA -1.193 59.574 61.300 -0.888 0.000 1.017 180 I CB 2.152 39.954 38.000 -0.330 0.000 1.226 180 I HN 0.650 nan 8.210 nan 0.000 0.443 181 G N 1.169 109.445 108.800 -0.873 0.000 3.042 181 G HA2 0.056 4.012 3.960 -0.007 0.000 0.212 181 G HA3 0.056 4.012 3.960 -0.007 0.000 0.212 181 G C -0.019 174.700 174.900 -0.302 0.000 1.166 181 G CA -0.127 44.617 45.100 -0.592 0.000 0.767 181 G HN 0.726 nan 8.290 nan 0.000 0.546 182 D N 0.988 121.243 120.400 -0.240 0.000 2.752 182 D HA 0.396 5.032 4.640 -0.007 0.000 0.225 182 D C 0.920 177.163 176.300 -0.094 0.000 1.104 182 D CA 1.802 55.738 54.000 -0.106 0.000 0.832 182 D CB 0.761 41.533 40.800 -0.047 0.000 1.161 182 D HN 0.381 nan 8.370 nan 0.000 0.505 183 G N 0.122 108.902 108.800 -0.033 0.000 2.356 183 G HA2 0.525 4.481 3.960 -0.007 0.000 0.281 183 G HA3 0.525 4.481 3.960 -0.007 0.000 0.281 183 G C -1.362 173.577 174.900 0.065 0.000 1.246 183 G CA -0.209 44.887 45.100 -0.007 0.000 0.889 183 G HN 0.711 nan 8.290 nan 0.000 0.486 184 S N -1.268 114.498 115.700 0.111 0.000 2.595 184 S HA 0.657 5.123 4.470 -0.007 0.000 0.281 184 S C -0.337 174.371 174.600 0.180 0.000 1.117 184 S CA -0.756 57.559 58.200 0.193 0.000 0.873 184 S CB 2.270 65.651 63.200 0.302 0.000 1.108 184 S HN 0.403 nan 8.310 nan 0.000 0.477 185 N N -0.493 118.274 118.700 0.111 0.000 2.220 185 N HA 0.419 5.155 4.740 -0.007 0.000 0.195 185 N C -1.467 173.727 175.510 -0.526 0.000 1.123 185 N CA 0.188 53.144 53.050 -0.157 0.000 0.874 185 N CB 0.063 38.359 38.487 -0.318 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.498 186 F N -0.035 119.994 119.950 0.132 0.000 2.578 186 F HA 0.453 4.976 4.527 -0.006 0.000 0.311 186 F C -2.280 173.325 175.800 -0.324 0.000 1.094 186 F CA -2.487 55.449 58.000 -0.106 0.000 0.923 186 F CB 1.855 40.824 39.000 -0.053 0.000 1.230 186 F HN -0.296 nan 8.300 nan 0.000 0.450 187 P HA 0.228 nan 4.420 nan 0.000 0.268 187 P C 0.694 177.896 177.300 -0.162 0.000 1.204 187 P CA 1.231 63.987 63.100 -0.572 0.000 0.768 187 P CB 0.751 32.147 31.700 -0.508 0.000 0.842 188 G N 2.313 111.039 108.800 -0.122 0.000 2.320 188 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.242 188 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.242 188 G C 1.296 176.156 174.900 -0.066 0.000 1.033 188 G CA 0.511 45.545 45.100 -0.110 0.000 0.620 188 G HN 0.567 nan 8.290 nan 0.000 0.517 189 Q N 0.658 120.466 119.800 0.013 0.000 2.112 189 Q HA 0.048 4.384 4.340 -0.007 0.000 0.206 189 Q C 0.895 176.903 176.000 0.013 0.000 0.987 189 Q CA 1.842 57.674 55.803 0.048 0.000 0.858 189 Q CB -0.104 28.742 28.738 0.180 0.000 0.905 189 Q HN 0.567 nan 8.270 nan 0.000 0.420 190 S N 0.661 116.372 115.700 0.018 0.000 2.536 190 S HA 0.293 4.759 4.470 -0.007 0.000 0.298 190 S C -0.876 173.649 174.600 -0.126 0.000 1.083 190 S CA -0.921 57.278 58.200 -0.001 0.000 0.995 190 S CB 1.565 64.832 63.200 0.111 0.000 1.058 190 S HN 0.324 nan 8.310 nan 0.000 0.488 191 N N 1.840 120.493 118.700 -0.078 0.000 2.420 191 N HA 0.152 4.888 4.740 -0.007 0.000 0.249 191 N C 0.319 175.844 175.510 0.026 0.000 1.033 191 N CA -0.321 52.661 53.050 -0.114 0.000 0.944 191 N CB 0.100 38.561 38.487 -0.045 0.000 1.113 191 N HN 0.382 nan 8.380 nan 0.000 0.502 192 F N 2.168 122.143 119.950 0.042 0.000 2.063 192 F HA -0.197 4.327 4.527 -0.006 0.000 0.298 192 F C 2.444 178.278 175.800 0.057 0.000 1.109 192 F CA 1.289 59.303 58.000 0.024 0.000 1.212 192 F CB -1.226 37.769 39.000 -0.008 0.000 0.973 192 F HN 0.425 nan 8.300 nan 0.000 0.480 193 T N -0.141 114.574 114.554 0.268 0.000 2.737 193 T HA -0.133 4.213 4.350 -0.007 0.000 0.265 193 T C 2.132 176.941 174.700 0.181 0.000 1.038 193 T CA 1.278 63.509 62.100 0.218 0.000 1.144 193 T CB -0.225 68.733 68.868 0.149 0.000 0.866 193 T HN 0.164 nan 8.240 nan 0.000 0.434 194 R N 0.899 121.471 120.500 0.120 0.000 2.081 194 R HA 0.025 4.361 4.340 -0.007 0.000 0.235 194 R C 2.816 179.182 176.300 0.110 0.000 1.131 194 R CA 1.247 57.398 56.100 0.084 0.000 0.960 194 R CB -0.475 29.852 30.300 0.046 0.000 0.856 194 R HN 0.359 nan 8.270 nan 0.000 0.436 195 A N 0.814 123.720 122.820 0.142 0.000 1.902 195 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 195 A C 1.917 179.641 177.584 0.234 0.000 1.181 195 A CA 1.131 53.262 52.037 0.158 0.000 0.623 195 A CB -0.595 18.498 19.000 0.155 0.000 0.818 195 A HN 0.333 nan 8.150 nan 0.000 0.443 196 F N 1.094 121.078 119.950 0.058 0.000 2.186 196 F HA -0.074 4.449 4.527 -0.006 0.000 0.299 196 F C 2.104 177.960 175.800 0.094 0.000 1.090 196 F CA 1.680 59.704 58.000 0.040 0.000 1.307 196 F CB -0.512 38.482 39.000 -0.009 0.000 1.019 196 F HN 0.402 nan 8.300 nan 0.000 0.489 197 E N -0.217 119.998 120.200 0.025 0.000 2.077 197 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 197 E C 2.334 178.907 176.600 -0.045 0.000 0.989 197 E CA 1.097 57.440 56.400 -0.094 0.000 0.800 197 E CB -0.181 29.501 29.700 -0.031 0.000 0.746 197 E HN 0.407 nan 8.360 nan 0.000 0.452 198 R N -0.037 120.484 120.500 0.035 0.000 2.081 198 R HA -0.177 4.159 4.340 -0.007 0.000 0.235 198 R C 2.352 178.681 176.300 0.048 0.000 1.131 198 R CA 1.460 57.584 56.100 0.040 0.000 0.960 198 R CB -0.455 29.888 30.300 0.072 0.000 0.856 198 R HN 0.280 nan 8.270 nan 0.000 0.436 199 Y N 1.656 121.941 120.300 -0.025 0.000 2.145 199 Y HA -0.183 4.363 4.550 -0.007 0.000 0.286 199 Y C 1.959 177.804 175.900 -0.092 0.000 1.145 199 Y CA 1.448 59.536 58.100 -0.020 0.000 1.148 199 Y CB -0.298 38.208 38.460 0.076 0.000 0.981 199 Y HN -0.061 nan 8.280 nan 0.000 0.507 200 L N -0.801 120.407 121.223 -0.026 0.000 2.083 200 L HA -0.227 4.109 4.340 -0.007 0.000 0.209 200 L C 2.829 179.588 176.870 -0.185 0.000 1.083 200 L CA 1.629 56.366 54.840 -0.173 0.000 0.752 200 L CB -0.758 41.111 42.059 -0.317 0.000 0.899 200 L HN 0.262 nan 8.230 nan 0.000 0.433 201 S N -0.455 115.159 115.700 -0.144 0.000 2.371 201 S HA -0.118 4.348 4.470 -0.007 0.000 0.224 201 S C 2.136 176.660 174.600 -0.128 0.000 1.029 201 S CA 1.095 59.223 58.200 -0.119 0.000 0.978 201 S CB -0.034 63.117 63.200 -0.082 0.000 0.833 201 S HN 0.425 nan 8.310 nan 0.000 0.466 202 A N 1.852 124.580 122.820 -0.153 0.000 1.902 202 A HA 0.011 4.327 4.320 -0.007 0.000 0.217 202 A C 2.251 179.715 177.584 -0.201 0.000 1.181 202 A CA 1.532 53.471 52.037 -0.162 0.000 0.623 202 A CB -0.569 18.329 19.000 -0.170 0.000 0.818 202 A HN 0.542 nan 8.150 nan 0.000 0.443 203 M N -0.470 118.942 119.600 -0.312 0.000 2.296 203 M HA -0.061 4.415 4.480 -0.007 0.000 0.265 203 M C 2.431 178.665 176.300 -0.110 0.000 1.064 203 M CA 1.337 56.479 55.300 -0.264 0.000 1.109 203 M CB -1.315 31.049 32.600 -0.392 0.000 1.396 203 M HN 0.506 nan 8.290 nan 0.000 0.430 204 A N 0.135 122.882 122.820 -0.123 0.000 1.933 204 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 204 A C 2.074 179.649 177.584 -0.015 0.000 1.175 204 A CA 1.467 53.454 52.037 -0.083 0.000 0.628 204 A CB -0.537 18.392 19.000 -0.118 0.000 0.814 204 A HN 0.544 nan 8.150 nan 0.000 0.444 205 E N -0.315 119.857 120.200 -0.046 0.000 2.072 205 E HA -0.119 4.227 4.350 -0.007 0.000 0.191 205 E C 1.880 178.465 176.600 -0.026 0.000 0.985 205 E CA 1.128 57.507 56.400 -0.036 0.000 0.801 205 E CB -0.267 29.400 29.700 -0.055 0.000 0.750 205 E HN 0.696 nan 8.360 nan 0.000 0.452 206 I N 0.416 120.963 120.570 -0.038 0.000 2.226 206 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 206 I C 2.399 178.505 176.117 -0.018 0.000 1.100 206 I CA 1.069 62.340 61.300 -0.047 0.000 1.374 206 I CB -0.292 37.671 38.000 -0.060 0.000 1.057 206 I HN 0.136 nan 8.210 nan 0.000 0.413 207 Y N 2.184 122.428 120.300 -0.093 0.000 2.207 207 Y HA -0.280 4.266 4.550 -0.007 0.000 0.287 207 Y C 2.370 178.224 175.900 -0.077 0.000 1.156 207 Y CA 1.701 59.756 58.100 -0.074 0.000 1.182 207 Y CB -0.177 38.244 38.460 -0.065 0.000 0.979 207 Y HN 0.022 nan 8.280 nan 0.000 0.521 208 K N -0.917 119.549 120.400 0.110 0.000 2.360 208 K HA -0.073 4.243 4.320 -0.007 0.000 0.201 208 K C 1.888 178.437 176.600 -0.084 0.000 1.046 208 K CA 0.912 57.217 56.287 0.030 0.000 0.945 208 K CB -0.363 32.150 32.500 0.021 0.000 0.750 208 K HN 0.431 nan 8.250 nan 0.000 0.464 209 G N 0.701 109.423 108.800 -0.129 0.000 3.141 209 G HA2 0.098 4.055 3.960 -0.007 0.000 0.218 209 G HA3 0.098 4.055 3.960 -0.007 0.000 0.218 209 G C 0.228 174.952 174.900 -0.292 0.000 1.170 209 G CA -0.319 44.667 45.100 -0.190 0.000 0.769 209 G HN 0.022 nan 8.290 nan 0.000 0.546 210 L N 1.473 122.509 121.223 -0.311 0.000 2.331 210 L HA 0.295 4.632 4.340 -0.007 0.000 0.278 210 L C -1.992 174.680 176.870 -0.330 0.000 1.106 210 L CA -1.808 52.810 54.840 -0.370 0.000 0.824 210 L CB 1.316 43.152 42.059 -0.372 0.000 1.142 210 L HN -0.089 nan 8.230 nan 0.000 0.443 211 P HA 0.030 nan 4.420 nan 0.000 0.271 211 P C 0.037 177.287 177.300 -0.083 0.000 1.244 211 P CA -0.372 62.572 63.100 -0.261 0.000 0.793 211 P CB 0.590 32.077 31.700 -0.355 0.000 0.984 212 D N 0.425 120.803 120.400 -0.036 0.000 2.149 212 D HA -0.159 4.477 4.640 -0.007 0.000 0.198 212 D C 0.780 177.108 176.300 0.047 0.000 0.990 212 D CA 1.520 55.520 54.000 -0.001 0.000 0.839 212 D CB -0.411 40.393 40.800 0.005 0.000 0.948 212 D HN 0.541 nan 8.370 nan 0.000 0.460 213 D N -1.458 119.009 120.400 0.112 0.000 2.427 213 D HA -0.014 4.622 4.640 -0.007 0.000 0.224 213 D C -0.134 176.265 176.300 0.165 0.000 1.157 213 D CA -0.494 53.578 54.000 0.121 0.000 0.828 213 D CB -0.642 40.217 40.800 0.099 0.000 0.974 213 D HN 0.074 nan 8.370 nan 0.000 0.498 214 W N 0.915 122.143 121.300 -0.121 0.000 2.578 214 W HA 0.498 5.154 4.660 -0.006 0.000 0.353 214 W C 0.450 176.837 176.519 -0.220 0.000 1.088 214 W CA -0.677 56.569 57.345 -0.166 0.000 1.235 214 W CB 1.346 30.694 29.460 -0.187 0.000 1.362 214 W HN -0.415 nan 8.180 nan 0.000 0.592 215 K N 1.950 122.252 120.400 -0.163 0.000 2.328 215 K HA 0.595 4.911 4.320 -0.007 0.000 0.246 215 K C -1.710 174.598 176.600 -0.487 0.000 0.955 215 K CA -1.282 54.794 56.287 -0.351 0.000 0.817 215 K CB 2.213 34.378 32.500 -0.559 0.000 1.208 215 K HN 0.390 nan 8.250 nan 0.000 0.432 216 L N 2.678 123.678 121.223 -0.372 0.000 2.343 216 L HA 0.499 4.835 4.340 -0.007 0.000 0.278 216 L C -1.617 175.177 176.870 -0.127 0.000 0.996 216 L CA -0.322 54.384 54.840 -0.223 0.000 0.831 216 L CB 0.497 42.545 42.059 -0.017 0.000 1.232 216 L HN 0.307 nan 8.230 nan 0.000 0.413 217 F N 2.789 122.781 119.950 0.069 0.000 2.427 217 F HA 0.619 5.142 4.527 -0.006 0.000 0.346 217 F C 0.542 176.389 175.800 0.079 0.000 1.120 217 F CA -0.882 57.150 58.000 0.052 0.000 1.033 217 F CB 1.738 40.736 39.000 -0.003 0.000 1.126 217 F HN 0.535 nan 8.300 nan 0.000 0.462 218 S N 1.423 117.306 115.700 0.306 0.000 2.451 218 S HA 0.524 4.990 4.470 -0.007 0.000 0.301 218 S C -0.674 174.051 174.600 0.209 0.000 1.116 218 S CA -0.892 57.468 58.200 0.267 0.000 1.093 218 S CB 1.890 65.272 63.200 0.304 0.000 1.017 218 S HN 0.693 nan 8.310 nan 0.000 0.482 219 E N 3.019 123.341 120.200 0.204 0.000 2.129 219 E HA 0.194 4.540 4.350 -0.007 0.000 0.268 219 E C -0.153 176.577 176.600 0.216 0.000 0.900 219 E CA -0.762 55.710 56.400 0.120 0.000 0.755 219 E CB 0.538 30.291 29.700 0.087 0.000 1.117 219 E HN 0.911 nan 8.360 nan 0.000 0.410 220 H N 3.254 122.417 119.070 0.156 0.000 2.547 220 H HA 0.485 5.037 4.556 -0.007 0.000 0.362 220 H C -0.815 174.614 175.328 0.169 0.000 1.181 220 H CA -0.648 55.471 56.048 0.118 0.000 1.376 220 H CB 1.299 31.095 29.762 0.057 0.000 1.488 220 H HN 0.383 nan 8.280 nan 0.000 0.583 221 K N 2.656 123.156 120.400 0.166 0.000 2.571 221 K HA 0.094 4.410 4.320 -0.007 0.000 0.252 221 K C 0.665 177.238 176.600 -0.046 0.000 0.956 221 K CA -0.573 55.681 56.287 -0.055 0.000 0.822 221 K CB 2.497 34.886 32.500 -0.185 0.000 1.286 221 K HN 0.714 nan 8.250 nan 0.000 0.439 222 M N 3.398 122.972 119.600 -0.044 0.000 2.117 222 M HA -0.111 4.365 4.480 -0.007 0.000 0.262 222 M C -0.421 175.957 176.300 0.130 0.000 1.065 222 M CA 1.714 57.052 55.300 0.063 0.000 1.114 222 M CB 0.120 32.835 32.600 0.191 0.000 1.361 222 M HN 0.614 nan 8.290 nan 0.000 0.408 223 Y N -2.441 117.811 120.300 -0.080 0.000 2.713 223 Y HA 0.513 5.059 4.550 -0.007 0.000 0.335 223 Y C -1.142 174.691 175.900 -0.111 0.000 1.222 223 Y CA -1.706 56.341 58.100 -0.088 0.000 1.061 223 Y CB 0.330 38.800 38.460 0.016 0.000 1.314 223 Y HN 0.318 nan 8.280 nan 0.000 0.453 224 E N 1.766 121.849 120.200 -0.195 0.000 7.504 224 E HA -0.109 4.237 4.350 -0.007 0.000 0.337 224 E C -2.396 174.099 176.600 -0.174 0.000 0.701 224 E CA 0.459 56.673 56.400 -0.311 0.000 1.302 224 E CB 0.170 29.779 29.700 -0.151 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.023 nan 4.420 nan 0.000 0.229 225 P C 0.264 177.061 177.300 -0.837 0.000 1.160 225 P CA 1.140 63.985 63.100 -0.426 0.000 0.777 225 P CB 0.203 31.815 31.700 -0.146 0.000 0.814 226 A N -0.259 122.222 122.820 -0.564 0.000 2.366 226 A HA 0.402 4.718 4.320 -0.007 0.000 0.272 226 A C -0.032 177.252 177.584 -0.501 0.000 1.135 226 A CA -0.355 51.419 52.037 -0.439 0.000 0.804 226 A CB -0.286 18.604 19.000 -0.183 0.000 1.064 226 A HN -0.035 nan 8.150 nan 0.000 0.499 227 F N 1.018 120.999 119.950 0.051 0.000 2.653 227 F HA 0.196 4.719 4.527 -0.007 0.000 0.304 227 F C 0.954 176.777 175.800 0.039 0.000 1.092 227 F CA 0.113 58.137 58.000 0.040 0.000 1.279 227 F CB -0.064 38.934 39.000 -0.004 0.000 1.044 227 F HN 0.805 nan 8.300 nan 0.000 0.564 228 Y N -0.054 120.277 120.300 0.052 0.000 2.817 228 Y HA 0.356 4.902 4.550 -0.007 0.000 0.257 228 Y C 0.585 176.514 175.900 0.048 0.000 1.055 228 Y CA 0.316 58.440 58.100 0.040 0.000 1.319 228 Y CB 0.206 38.683 38.460 0.028 0.000 1.481 228 Y HN -0.146 nan 8.280 nan 0.000 0.471 229 S N -0.149 115.399 115.700 -0.254 0.000 2.564 229 S HA 0.744 5.210 4.470 -0.007 0.000 0.274 229 S C -1.041 173.471 174.600 -0.147 0.000 1.124 229 S CA -0.419 57.584 58.200 -0.327 0.000 0.869 229 S CB 2.160 65.212 63.200 -0.247 0.000 1.105 229 S HN 0.111 nan 8.310 nan 0.000 0.472 230 T N 2.271 116.708 114.554 -0.196 0.000 2.886 230 T HA 0.422 4.768 4.350 -0.007 0.000 0.292 230 T C 1.218 175.790 174.700 -0.213 0.000 1.012 230 T CA -0.617 61.386 62.100 -0.162 0.000 0.982 230 T CB 1.627 70.412 68.868 -0.138 0.000 1.018 230 T HN 0.522 nan 8.240 nan 0.000 0.451 231 V N 2.872 122.673 119.914 -0.188 0.000 2.233 231 V HA -0.082 4.034 4.120 -0.007 0.000 0.247 231 V C 1.288 177.148 176.094 -0.391 0.000 1.050 231 V CA 1.481 63.633 62.300 -0.247 0.000 1.010 231 V CB -0.233 31.485 31.823 -0.176 0.000 0.637 231 V HN 0.717 nan 8.190 nan 0.000 0.444 232 V N 3.157 122.864 119.914 -0.345 0.000 2.174 232 V HA 0.122 4.238 4.120 -0.007 0.000 0.259 232 V C 1.291 177.299 176.094 -0.142 0.000 1.261 232 V CA 0.026 62.152 62.300 -0.290 0.000 1.137 232 V CB 0.492 32.181 31.823 -0.224 0.000 1.290 232 V HN 0.637 nan 8.190 nan 0.000 0.486 233 Q N 2.144 121.822 119.800 -0.203 0.000 2.212 233 Q HA -0.003 4.333 4.340 -0.007 0.000 0.199 233 Q C 0.174 176.144 176.000 -0.049 0.000 0.950 233 Q CA 1.462 57.187 55.803 -0.130 0.000 0.863 233 Q CB 0.487 29.097 28.738 -0.212 0.000 0.944 233 Q HN 0.779 nan 8.270 nan 0.000 0.465 234 D N -2.018 118.307 120.400 -0.126 0.000 0.000 234 D HA 0.033 4.669 4.640 -0.007 0.000 0.000 234 D C 0.826 176.852 176.300 -0.457 0.000 0.000 234 D CA -0.498 53.389 54.000 -0.189 0.000 0.000 234 D CB -0.895 39.831 40.800 -0.122 0.000 0.000 234 D HN 0.129 nan 8.370 nan 0.000 0.000 235 W N 0.626 121.464 121.300 -0.770 0.000 2.465 235 W HA 0.106 4.762 4.660 -0.006 0.000 0.268 235 W C 1.009 177.399 176.519 -0.215 0.000 1.242 235 W CA 1.103 58.093 57.345 -0.592 0.000 1.248 235 W CB -1.235 27.996 29.460 -0.382 0.000 1.118 235 W HN 0.447 nan 8.180 nan 0.000 0.587 236 G N 1.566 109.770 108.800 -0.994 0.000 2.404 236 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.215 236 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.215 236 G C 1.504 176.150 174.900 -0.422 0.000 1.174 236 G CA 2.034 46.578 45.100 -0.926 0.000 0.780 236 G HN 0.288 nan 8.290 nan 0.000 0.537 237 T N 0.967 115.294 114.554 -0.379 0.000 2.821 237 T HA -0.125 4.221 4.350 -0.007 0.000 0.267 237 T C 2.344 176.974 174.700 -0.116 0.000 1.046 237 T CA 1.230 63.130 62.100 -0.333 0.000 1.139 237 T CB -0.261 68.289 68.868 -0.531 0.000 0.871 237 T HN 0.218 nan 8.240 nan 0.000 0.454 238 N N 0.505 119.160 118.700 -0.075 0.000 2.120 238 N HA -0.112 4.625 4.740 -0.007 0.000 0.188 238 N C 1.576 177.159 175.510 0.123 0.000 1.024 238 N CA 1.147 54.250 53.050 0.089 0.000 0.852 238 N CB -0.464 38.139 38.487 0.193 0.000 1.003 238 N HN 0.478 nan 8.380 nan 0.000 0.424 239 Y N 1.220 121.518 120.300 -0.004 0.000 2.181 239 Y HA -0.070 4.476 4.550 -0.007 0.000 0.288 239 Y C 2.143 178.053 175.900 0.017 0.000 1.146 239 Y CA 1.397 59.507 58.100 0.017 0.000 1.164 239 Y CB -0.484 37.923 38.460 -0.087 0.000 0.982 239 Y HN 0.049 nan 8.280 nan 0.000 0.515 240 L N -0.528 120.647 121.223 -0.081 0.000 2.079 240 L HA -0.274 4.062 4.340 -0.007 0.000 0.210 240 L C 2.315 179.161 176.870 -0.038 0.000 1.081 240 L CA 0.838 55.638 54.840 -0.067 0.000 0.752 240 L CB -0.601 41.540 42.059 0.136 0.000 0.896 240 L HN 0.297 nan 8.230 nan 0.000 0.433 241 I N 0.211 120.832 120.570 0.085 0.000 2.133 241 I HA -0.250 3.916 4.170 -0.007 0.000 0.238 241 I C 2.882 178.998 176.117 -0.000 0.000 1.074 241 I CA 1.701 63.072 61.300 0.119 0.000 1.342 241 I CB -1.447 36.713 38.000 0.267 0.000 1.053 241 I HN 0.184 nan 8.210 nan 0.000 0.404 242 A N 0.082 122.892 122.820 -0.017 0.000 1.908 242 A HA -0.297 4.019 4.320 -0.007 0.000 0.218 242 A C 2.270 179.774 177.584 -0.134 0.000 1.181 242 A CA 2.174 54.196 52.037 -0.025 0.000 0.627 242 A CB -0.734 18.285 19.000 0.031 0.000 0.818 242 A HN 0.456 nan 8.150 nan 0.000 0.445 243 Q N -0.550 119.050 119.800 -0.333 0.000 2.119 243 Q HA -0.094 4.242 4.340 -0.007 0.000 0.201 243 Q C 2.051 177.934 176.000 -0.194 0.000 0.972 243 Q CA 2.422 58.033 55.803 -0.320 0.000 0.847 243 Q CB -0.815 27.580 28.738 -0.571 0.000 0.903 243 Q HN 0.596 nan 8.270 nan 0.000 0.433 244 T N 0.621 115.063 114.554 -0.186 0.000 2.777 244 T HA -0.046 4.300 4.350 -0.007 0.000 0.266 244 T C 1.684 176.256 174.700 -0.213 0.000 1.040 244 T CA 1.246 63.246 62.100 -0.166 0.000 1.141 244 T CB -0.174 68.600 68.868 -0.156 0.000 0.868 244 T HN 0.209 nan 8.240 nan 0.000 0.444 245 L N 0.075 121.157 121.223 -0.234 0.000 2.027 245 L HA 0.237 4.573 4.340 -0.007 0.000 0.206 245 L C 1.521 177.976 176.870 -0.692 0.000 1.074 245 L CA 0.850 55.431 54.840 -0.433 0.000 0.745 245 L CB -0.637 41.253 42.059 -0.283 0.000 0.898 245 L HN 0.510 nan 8.230 nan 0.000 0.433 246 G N -2.172 106.427 108.800 -0.335 0.000 2.369 246 G HA2 -0.020 3.936 3.960 -0.007 0.000 0.307 246 G HA3 -0.020 3.936 3.960 -0.007 0.000 0.307 246 G C -2.516 172.450 174.900 0.111 0.000 1.327 246 G CA -0.208 44.792 45.100 -0.167 0.000 0.963 246 G HN -0.204 nan 8.290 nan 0.000 0.590 247 P HA -0.082 nan 4.420 nan 0.000 0.219 247 P C 1.148 178.570 177.300 0.205 0.000 1.146 247 P CA 1.253 64.456 63.100 0.173 0.000 0.808 247 P CB 0.109 31.893 31.700 0.140 0.000 0.779 248 K N -0.527 120.045 120.400 0.287 0.000 2.418 248 K HA 0.202 4.518 4.320 -0.007 0.000 0.195 248 K C 1.056 177.760 176.600 0.174 0.000 1.035 248 K CA 0.048 56.419 56.287 0.140 0.000 1.003 248 K CB 0.106 32.528 32.500 -0.130 0.000 0.793 248 K HN 0.078 nan 8.250 nan 0.000 0.494 249 A N 1.753 124.770 122.820 0.327 0.000 2.274 249 A HA 0.319 4.635 4.320 -0.007 0.000 0.309 249 A C -0.481 177.239 177.584 0.226 0.000 1.226 249 A CA -0.390 51.803 52.037 0.261 0.000 0.853 249 A CB 0.571 19.733 19.000 0.270 0.000 1.146 249 A HN 0.105 nan 8.150 nan 0.000 0.518 250 Q N 0.307 120.282 119.800 0.292 0.000 2.605 250 Q HA 0.500 4.836 4.340 -0.007 0.000 0.296 250 Q C -1.380 174.803 176.000 0.305 0.000 1.056 250 Q CA -0.817 55.173 55.803 0.312 0.000 0.778 250 Q CB 2.226 31.186 28.738 0.371 0.000 1.497 250 Q HN 0.773 nan 8.270 nan 0.000 0.443 251 C N 1.323 120.739 119.300 0.195 0.000 2.341 251 C HA 0.646 5.102 4.460 -0.007 0.000 0.338 251 C C -0.314 174.632 174.990 -0.072 0.000 1.257 251 C CA -0.678 58.424 59.018 0.139 0.000 1.883 251 C CB -0.079 27.787 27.740 0.210 0.000 2.334 251 C HN 0.640 nan 8.230 nan 0.000 0.524 252 L N 3.290 124.443 121.223 -0.118 0.000 2.307 252 L HA 0.700 5.036 4.340 -0.007 0.000 0.284 252 L C -0.784 175.868 176.870 -0.363 0.000 1.023 252 L CA -0.120 54.492 54.840 -0.379 0.000 0.810 252 L CB 1.089 42.891 42.059 -0.429 0.000 1.231 252 L HN 0.547 nan 8.230 nan 0.000 0.423 253 V N 4.282 123.915 119.914 -0.469 0.000 2.347 253 V HA 0.300 4.416 4.120 -0.007 0.000 0.280 253 V C -0.407 175.503 176.094 -0.308 0.000 1.021 253 V CA -0.572 61.531 62.300 -0.328 0.000 0.847 253 V CB 1.249 32.921 31.823 -0.252 0.000 0.990 253 V HN 0.661 nan 8.190 nan 0.000 0.444 254 D N 4.373 124.538 120.400 -0.391 0.000 2.329 254 D HA 0.305 4.942 4.640 -0.007 0.000 0.232 254 D C 1.117 177.307 176.300 -0.184 0.000 1.088 254 D CA -0.381 53.368 54.000 -0.419 0.000 0.835 254 D CB 1.782 41.956 40.800 -1.043 0.000 1.078 254 D HN 0.377 nan 8.370 nan 0.000 0.495 255 L N 2.946 124.176 121.223 0.011 0.000 2.051 255 L HA -0.148 4.188 4.340 -0.007 0.000 0.214 255 L C 2.118 179.130 176.870 0.236 0.000 1.076 255 L CA 1.637 56.579 54.840 0.169 0.000 0.758 255 L CB -0.364 41.790 42.059 0.157 0.000 0.890 255 L HN 0.483 nan 8.230 nan 0.000 0.433 256 G N -2.391 106.474 108.800 0.109 0.000 3.181 256 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.219 256 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.219 256 G C 0.790 175.821 174.900 0.218 0.000 1.182 256 G CA -0.233 44.968 45.100 0.168 0.000 0.791 256 G HN 0.543 nan 8.290 nan 0.000 0.537 257 H N -0.105 118.880 119.070 -0.142 0.000 2.507 257 H HA 0.187 4.739 4.556 -0.007 0.000 0.294 257 H C -0.041 175.026 175.328 -0.435 0.000 1.064 257 H CA -0.479 55.367 56.048 -0.338 0.000 1.138 257 H CB 0.360 29.853 29.762 -0.449 0.000 1.515 257 H HN 0.354 nan 8.280 nan 0.000 0.547 258 H N -0.108 119.083 119.070 0.202 0.000 2.670 258 H HA 0.442 4.994 4.556 -0.007 0.000 0.361 258 H C 0.054 175.488 175.328 0.177 0.000 1.169 258 H CA -0.857 55.307 56.048 0.193 0.000 1.198 258 H CB 1.614 31.476 29.762 0.166 0.000 1.700 258 H HN 0.232 nan 8.280 nan 0.000 0.542 259 A N 2.232 125.218 122.820 0.277 0.000 2.448 259 A HA 0.220 4.536 4.320 -0.007 0.000 0.239 259 A C -2.139 175.552 177.584 0.179 0.000 1.080 259 A CA -0.996 51.165 52.037 0.207 0.000 0.779 259 A CB -0.680 18.409 19.000 0.148 0.000 1.026 259 A HN 0.406 nan 8.150 nan 0.000 0.499 260 P HA 0.062 nan 4.420 nan 0.000 0.264 260 P C -0.009 177.343 177.300 0.087 0.000 1.183 260 P CA 0.627 63.795 63.100 0.113 0.000 0.763 260 P CB 0.218 31.976 31.700 0.097 0.000 0.807 261 N N -1.276 117.466 118.700 0.070 0.000 2.936 261 N HA -0.138 4.598 4.740 -0.007 0.000 0.236 261 N C -0.379 175.156 175.510 0.041 0.000 0.930 261 N CA 1.190 54.268 53.050 0.047 0.000 0.966 261 N CB -2.369 36.142 38.487 0.041 0.000 1.090 261 N HN 0.385 nan 8.380 nan 0.000 0.592 262 T N 1.704 116.294 114.554 0.060 0.000 2.946 262 T HA -0.033 4.313 4.350 -0.007 0.000 0.311 262 T C 0.796 175.481 174.700 -0.025 0.000 1.063 262 T CA -0.037 62.087 62.100 0.039 0.000 1.139 262 T CB 0.574 69.493 68.868 0.086 0.000 0.994 262 T HN 0.153 nan 8.240 nan 0.000 0.547 263 N N 2.942 121.612 118.700 -0.050 0.000 2.482 263 N HA 0.128 4.864 4.740 -0.007 0.000 0.242 263 N C 0.982 176.390 175.510 -0.170 0.000 1.100 263 N CA -0.186 52.810 53.050 -0.090 0.000 0.946 263 N CB 0.036 38.477 38.487 -0.075 0.000 1.227 263 N HN 0.553 nan 8.380 nan 0.000 0.508 264 I N 1.900 122.346 120.570 -0.206 0.000 2.353 264 I HA -0.221 3.945 4.170 -0.007 0.000 0.248 264 I C 2.212 178.188 176.117 -0.235 0.000 1.119 264 I CA 0.736 61.846 61.300 -0.317 0.000 1.417 264 I CB 0.000 37.806 38.000 -0.322 0.000 1.078 264 I HN 0.534 nan 8.210 nan 0.000 0.421 265 E N 1.519 121.618 120.200 -0.169 0.000 2.204 265 E HA -0.296 4.050 4.350 -0.007 0.000 0.195 265 E C 2.095 178.593 176.600 -0.171 0.000 0.990 265 E CA 1.348 57.661 56.400 -0.145 0.000 0.821 265 E CB -0.626 28.984 29.700 -0.150 0.000 0.750 265 E HN 0.579 nan 8.360 nan 0.000 0.477 266 M N 0.808 120.288 119.600 -0.199 0.000 2.200 266 M HA -0.041 4.435 4.480 -0.007 0.000 0.265 266 M C 2.246 178.331 176.300 -0.360 0.000 1.066 266 M CA 1.170 56.338 55.300 -0.220 0.000 1.127 266 M CB -0.040 32.453 32.600 -0.178 0.000 1.379 266 M HN 0.007 nan 8.290 nan 0.000 0.420 267 I N -0.231 120.046 120.570 -0.489 0.000 2.208 267 I HA -0.280 3.886 4.170 -0.007 0.000 0.245 267 I C 2.218 178.007 176.117 -0.547 0.000 1.097 267 I CA 1.093 61.888 61.300 -0.840 0.000 1.363 267 I CB -0.460 37.062 38.000 -0.797 0.000 1.051 267 I HN 0.162 nan 8.210 nan 0.000 0.413 268 V N 1.054 120.796 119.914 -0.287 0.000 2.287 268 V HA -0.325 3.792 4.120 -0.007 0.000 0.248 268 V C 2.725 178.745 176.094 -0.124 0.000 1.053 268 V CA 2.086 64.313 62.300 -0.122 0.000 1.027 268 V CB -1.046 30.818 31.823 0.068 0.000 0.646 268 V HN 0.513 nan 8.190 nan 0.000 0.447 269 A N -0.219 122.509 122.820 -0.154 0.000 1.902 269 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 269 A C 2.369 179.876 177.584 -0.128 0.000 1.181 269 A CA 1.533 53.489 52.037 -0.136 0.000 0.623 269 A CB -0.457 18.465 19.000 -0.130 0.000 0.818 269 A HN 0.410 nan 8.150 nan 0.000 0.443 270 R N -0.414 119.967 120.500 -0.198 0.000 2.073 270 R HA -0.053 4.284 4.340 -0.007 0.000 0.234 270 R C 2.116 178.447 176.300 0.052 0.000 1.134 270 R CA 1.345 57.381 56.100 -0.106 0.000 0.952 270 R CB -1.019 29.040 30.300 -0.401 0.000 0.850 270 R HN 0.588 nan 8.270 nan 0.000 0.433 271 L N 0.361 121.552 121.223 -0.053 0.000 2.083 271 L HA -0.139 4.197 4.340 -0.007 0.000 0.209 271 L C 2.473 179.416 176.870 0.123 0.000 1.083 271 L CA 1.060 55.971 54.840 0.118 0.000 0.752 271 L CB -0.386 41.712 42.059 0.065 0.000 0.899 271 L HN 0.115 nan 8.230 nan 0.000 0.433 272 I N -0.618 119.953 120.570 0.002 0.000 2.226 272 I HA -0.325 3.841 4.170 -0.007 0.000 0.245 272 I C 2.696 178.747 176.117 -0.110 0.000 1.100 272 I CA 1.276 62.510 61.300 -0.110 0.000 1.374 272 I CB -0.308 37.500 38.000 -0.320 0.000 1.057 272 I HN 0.381 nan 8.210 nan 0.000 0.413 273 Q N 0.767 120.515 119.800 -0.087 0.000 2.135 273 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 273 Q C 1.380 177.181 176.000 -0.331 0.000 0.981 273 Q CA 1.779 57.459 55.803 -0.204 0.000 0.856 273 Q CB 0.046 28.670 28.738 -0.190 0.000 0.902 273 Q HN 0.466 nan 8.270 nan 0.000 0.425 274 F N -0.800 119.157 119.950 0.012 0.000 2.639 274 F HA 0.312 4.835 4.527 -0.007 0.000 0.300 274 F C 1.175 177.067 175.800 0.153 0.000 1.109 274 F CA 0.324 58.377 58.000 0.089 0.000 1.335 274 F CB 0.790 39.842 39.000 0.087 0.000 1.014 274 F HN 0.161 nan 8.300 nan 0.000 0.537 275 G N 0.834 109.741 108.800 0.178 0.000 2.283 275 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.280 275 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.280 275 G C 0.995 176.039 174.900 0.239 0.000 1.029 275 G CA 0.239 45.446 45.100 0.178 0.000 0.840 275 G HN 0.244 nan 8.290 nan 0.000 0.505 276 K N -0.932 119.635 120.400 0.279 0.000 2.506 276 K HA 0.281 4.597 4.320 -0.007 0.000 0.204 276 K C 0.479 177.200 176.600 0.202 0.000 1.045 276 K CA -0.554 55.897 56.287 0.273 0.000 1.074 276 K CB 0.666 33.388 32.500 0.370 0.000 0.842 276 K HN 0.386 nan 8.250 nan 0.000 0.514 277 L N 1.200 122.524 121.223 0.168 0.000 2.334 277 L HA 0.295 4.631 4.340 -0.007 0.000 0.286 277 L C 1.149 178.001 176.870 -0.029 0.000 1.108 277 L CA 0.210 55.077 54.840 0.045 0.000 0.875 277 L CB 0.744 42.873 42.059 0.116 0.000 1.246 277 L HN 0.219 nan 8.230 nan 0.000 0.439 278 G N 2.984 111.684 108.800 -0.167 0.000 2.396 278 G HA2 0.408 4.364 3.960 -0.007 0.000 0.214 278 G HA3 0.408 4.364 3.960 -0.007 0.000 0.214 278 G C 0.548 174.970 174.900 -0.797 0.000 1.166 278 G CA 0.682 45.560 45.100 -0.369 0.000 0.793 278 G HN 0.966 nan 8.290 nan 0.000 0.533 279 G N -1.911 106.389 108.800 -0.834 0.000 2.340 279 G HA2 0.472 4.428 3.960 -0.007 0.000 0.299 279 G HA3 0.472 4.428 3.960 -0.007 0.000 0.299 279 G C -1.879 172.538 174.900 -0.805 0.000 1.291 279 G CA -1.010 43.653 45.100 -0.729 0.000 0.841 279 G HN 0.067 nan 8.290 nan 0.000 0.500 280 F N -0.601 119.086 119.950 -0.438 0.000 2.593 280 F HA 0.628 5.152 4.527 -0.006 0.000 0.320 280 F C 0.088 175.679 175.800 -0.348 0.000 1.060 280 F CA -0.623 57.058 58.000 -0.531 0.000 0.940 280 F CB 2.539 40.930 39.000 -1.015 0.000 1.268 280 F HN 0.379 nan 8.300 nan 0.000 0.475 281 H N 1.645 120.535 119.070 -0.299 0.000 2.887 281 H HA 0.335 4.887 4.556 -0.007 0.000 0.300 281 H C -1.222 173.998 175.328 -0.181 0.000 1.038 281 H CA -0.729 55.215 56.048 -0.173 0.000 1.352 281 H CB 0.913 30.576 29.762 -0.166 0.000 1.473 281 H HN 0.318 nan 8.280 nan 0.000 0.503 282 F N 3.187 123.255 119.950 0.198 0.000 2.399 282 F HA 0.158 4.682 4.527 -0.006 0.000 0.342 282 F C 0.608 176.462 175.800 0.090 0.000 1.106 282 F CA -0.157 57.925 58.000 0.137 0.000 1.196 282 F CB 0.879 39.965 39.000 0.143 0.000 1.163 282 F HN 0.703 nan 8.300 nan 0.000 0.547 283 N N -0.588 118.290 118.700 0.295 0.000 3.717 283 N HA 0.301 5.037 4.740 -0.007 0.000 0.239 283 N C -2.234 173.375 175.510 0.165 0.000 1.388 283 N CA -0.990 52.169 53.050 0.181 0.000 0.828 283 N CB 0.896 39.449 38.487 0.111 0.000 1.468 283 N HN 0.305 nan 8.380 nan 0.000 0.445 284 D N -1.517 118.959 120.400 0.126 0.000 2.493 284 D HA 0.822 5.458 4.640 -0.007 0.000 0.239 284 D C -1.216 175.142 176.300 0.097 0.000 1.049 284 D CA -0.065 54.003 54.000 0.112 0.000 1.008 284 D CB 2.076 42.937 40.800 0.102 0.000 1.398 284 D HN 0.810 nan 8.370 nan 0.000 0.513 285 S N -0.156 115.593 115.700 0.082 0.000 2.595 285 S HA 0.405 4.871 4.470 -0.007 0.000 0.270 285 S C -0.065 174.541 174.600 0.010 0.000 1.145 285 S CA -0.783 57.461 58.200 0.074 0.000 0.825 285 S CB 2.427 65.687 63.200 0.100 0.000 1.107 285 S HN 0.469 nan 8.310 nan 0.000 0.461 286 K N -0.886 119.478 120.400 -0.061 0.000 2.504 286 K HA 0.339 4.655 4.320 -0.007 0.000 0.203 286 K C 0.190 176.513 176.600 -0.462 0.000 1.350 286 K CA 0.011 56.105 56.287 -0.322 0.000 0.953 286 K CB 0.166 32.332 32.500 -0.556 0.000 1.243 286 K HN 0.674 nan 8.250 nan 0.000 0.534 287 Y N -0.680 119.682 120.300 0.104 0.000 2.569 287 Y HA 0.400 4.945 4.550 -0.007 0.000 0.278 287 Y C 1.457 177.453 175.900 0.160 0.000 1.130 287 Y CA 0.296 58.467 58.100 0.119 0.000 1.280 287 Y CB 0.328 38.854 38.460 0.110 0.000 1.379 287 Y HN 0.103 nan 8.280 nan 0.000 0.508 288 G N -0.992 108.005 108.800 0.329 0.000 3.253 288 G HA2 0.169 4.125 3.960 -0.007 0.000 0.175 288 G HA3 0.169 4.125 3.960 -0.007 0.000 0.175 288 G C -1.279 173.706 174.900 0.142 0.000 1.098 288 G CA -0.281 44.981 45.100 0.270 0.000 0.790 288 G HN -0.045 nan 8.290 nan 0.000 0.648 289 D N 0.703 121.122 120.400 0.031 0.000 2.713 289 D HA 0.231 4.867 4.640 -0.007 0.000 0.229 289 D C 0.523 176.858 176.300 0.057 0.000 1.136 289 D CA -0.339 53.675 54.000 0.022 0.000 1.010 289 D CB -0.003 40.725 40.800 -0.120 0.000 1.084 289 D HN 0.142 nan 8.370 nan 0.000 0.495 290 D N 0.952 121.415 120.400 0.106 0.000 2.264 290 D HA -0.134 4.502 4.640 -0.007 0.000 0.208 290 D C 0.316 176.662 176.300 0.078 0.000 0.966 290 D CA 0.488 54.558 54.000 0.116 0.000 0.864 290 D CB -0.002 40.892 40.800 0.157 0.000 0.933 290 D HN 0.412 nan 8.370 nan 0.000 0.499 291 D N -0.119 120.319 120.400 0.063 0.000 2.751 291 D HA -0.180 4.456 4.640 -0.007 0.000 0.233 291 D C 0.031 176.340 176.300 0.015 0.000 1.149 291 D CA 0.372 54.392 54.000 0.033 0.000 0.682 291 D CB -1.282 39.521 40.800 0.006 0.000 1.068 291 D HN 0.328 nan 8.370 nan 0.000 0.429 292 L N 0.095 121.353 121.223 0.057 0.000 2.468 292 L HA 0.197 4.533 4.340 -0.007 0.000 0.254 292 L C 0.962 177.887 176.870 0.092 0.000 1.171 292 L CA -0.620 54.262 54.840 0.071 0.000 0.809 292 L CB 0.392 42.505 42.059 0.091 0.000 1.155 292 L HN -0.188 nan 8.230 nan 0.000 0.473 293 D N 1.312 121.785 120.400 0.121 0.000 2.531 293 D HA 0.185 4.821 4.640 -0.007 0.000 0.239 293 D C 0.192 176.559 176.300 0.112 0.000 1.144 293 D CA 0.260 54.343 54.000 0.138 0.000 0.869 293 D CB 0.602 41.475 40.800 0.122 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.219 125.109 122.820 0.118 0.000 2.567 294 A HA 0.419 4.735 4.320 -0.007 0.000 0.240 294 A C 1.688 179.323 177.584 0.085 0.000 1.053 294 A CA 0.446 52.551 52.037 0.115 0.000 0.755 294 A CB -0.316 18.750 19.000 0.110 0.000 0.978 294 A HN 1.012 nan 8.150 nan 0.000 0.507 295 G N 0.890 109.748 108.800 0.097 0.000 2.189 295 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.267 295 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.267 295 G C 1.099 176.047 174.900 0.081 0.000 0.975 295 G CA 1.198 46.354 45.100 0.092 0.000 0.644 295 G HN 2.071 nan 8.290 nan 0.000 0.537 296 A N -0.671 122.195 122.820 0.075 0.000 2.119 296 A HA 0.468 4.784 4.320 -0.007 0.000 0.216 296 A C 2.166 179.788 177.584 0.063 0.000 1.152 296 A CA 1.798 53.874 52.037 0.065 0.000 0.708 296 A CB -0.123 18.918 19.000 0.068 0.000 0.805 296 A HN 0.505 nan 8.150 nan 0.000 0.460 297 I N -1.509 119.101 120.570 0.067 0.000 3.366 297 I HA 0.151 4.317 4.170 -0.007 0.000 0.267 297 I C 0.283 176.435 176.117 0.058 0.000 1.149 297 I CA 0.736 62.068 61.300 0.052 0.000 1.436 297 I CB -0.731 37.291 38.000 0.037 0.000 1.379 297 I HN 0.213 nan 8.210 nan 0.000 0.460 298 E N 2.466 122.711 120.200 0.075 0.000 3.108 298 E HA 0.194 4.540 4.350 -0.007 0.000 0.228 298 E C -1.800 174.877 176.600 0.129 0.000 1.176 298 E CA -1.419 55.035 56.400 0.091 0.000 0.881 298 E CB 1.745 31.488 29.700 0.070 0.000 1.354 298 E HN 0.130 nan 8.360 nan 0.000 0.400 299 P HA -0.210 nan 4.420 nan 0.000 0.218 299 P C 1.188 178.664 177.300 0.293 0.000 1.149 299 P CA 0.966 64.208 63.100 0.236 0.000 0.817 299 P CB 0.244 32.103 31.700 0.264 0.000 0.785 300 Y N 1.834 122.124 120.300 -0.016 0.000 2.242 300 Y HA -0.099 4.448 4.550 -0.005 0.000 0.291 300 Y C 2.872 178.740 175.900 -0.053 0.000 1.137 300 Y CA 1.156 59.056 58.100 -0.333 0.000 1.181 300 Y CB -0.828 37.348 38.460 -0.473 0.000 0.989 300 Y HN -0.212 nan 8.280 nan 0.000 0.527 301 R N -0.353 120.147 120.500 -0.000 0.000 2.081 301 R HA -0.181 4.155 4.340 -0.007 0.000 0.235 301 R C 2.161 178.453 176.300 -0.012 0.000 1.131 301 R CA 1.629 57.694 56.100 -0.059 0.000 0.960 301 R CB -0.629 29.675 30.300 0.006 0.000 0.856 301 R HN 0.408 nan 8.270 nan 0.000 0.436 302 L N 0.508 121.786 121.223 0.091 0.000 2.046 302 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 302 L C 2.010 179.002 176.870 0.203 0.000 1.077 302 L CA 1.711 56.645 54.840 0.156 0.000 0.747 302 L CB -0.791 41.376 42.059 0.179 0.000 0.896 302 L HN 0.270 nan 8.230 nan 0.000 0.432 303 F N -0.416 119.557 119.950 0.038 0.000 2.134 303 F HA -0.200 4.325 4.527 -0.005 0.000 0.299 303 F C 1.998 177.756 175.800 -0.069 0.000 1.097 303 F CA 1.693 59.714 58.000 0.035 0.000 1.264 303 F CB -0.353 38.682 39.000 0.057 0.000 1.001 303 F HN 0.051 nan 8.300 nan 0.000 0.479 304 L N -0.545 120.461 121.223 -0.362 0.000 2.201 304 L HA -0.181 4.155 4.340 -0.007 0.000 0.212 304 L C 2.343 179.020 176.870 -0.322 0.000 1.105 304 L CA 0.677 55.230 54.840 -0.479 0.000 0.775 304 L CB -0.754 41.055 42.059 -0.415 0.000 0.913 304 L HN 0.083 nan 8.230 nan 0.000 0.440 305 V N -0.781 119.009 119.914 -0.207 0.000 2.323 305 V HA -0.245 3.871 4.120 -0.007 0.000 0.244 305 V C 2.175 178.104 176.094 -0.275 0.000 1.041 305 V CA 1.721 63.902 62.300 -0.197 0.000 1.025 305 V CB -0.482 31.242 31.823 -0.166 0.000 0.656 305 V HN 0.221 nan 8.190 nan 0.000 0.451 306 F N 0.889 120.703 119.950 -0.226 0.000 2.293 306 F HA -0.114 4.409 4.527 -0.006 0.000 0.300 306 F C 2.254 177.904 175.800 -0.249 0.000 1.086 306 F CA 1.648 59.527 58.000 -0.202 0.000 1.375 306 F CB -0.578 38.298 39.000 -0.206 0.000 1.045 306 F HN 0.246 nan 8.300 nan 0.000 0.516 307 N N 0.275 118.792 118.700 -0.304 0.000 2.166 307 N HA -0.178 4.558 4.740 -0.007 0.000 0.186 307 N C 1.717 177.129 175.510 -0.164 0.000 1.019 307 N CA 1.397 54.235 53.050 -0.353 0.000 0.856 307 N CB -0.077 38.065 38.487 -0.575 0.000 0.993 307 N HN 0.064 nan 8.380 nan 0.000 0.426 308 E N 0.196 120.311 120.200 -0.141 0.000 2.107 308 E HA -0.049 4.297 4.350 -0.007 0.000 0.191 308 E C 2.071 178.670 176.600 -0.002 0.000 0.982 308 E CA 0.434 56.786 56.400 -0.079 0.000 0.809 308 E CB -0.224 29.429 29.700 -0.078 0.000 0.756 308 E HN 0.478 nan 8.360 nan 0.000 0.459 309 L N 0.262 121.519 121.223 0.058 0.000 2.056 309 L HA -0.133 4.203 4.340 -0.007 0.000 0.207 309 L C 2.459 179.481 176.870 0.253 0.000 1.078 309 L CA 0.776 55.760 54.840 0.240 0.000 0.749 309 L CB -0.431 41.766 42.059 0.229 0.000 0.901 309 L HN -0.017 nan 8.230 nan 0.000 0.433 310 V N -0.243 119.775 119.914 0.173 0.000 2.548 310 V HA -0.258 3.858 4.120 -0.007 0.000 0.249 310 V C 2.089 178.223 176.094 0.067 0.000 1.055 310 V CA 1.868 64.252 62.300 0.141 0.000 1.065 310 V CB -0.411 31.452 31.823 0.065 0.000 0.681 310 V HN 0.452 nan 8.190 nan 0.000 0.462 311 D N 0.537 120.945 120.400 0.014 0.000 2.178 311 D HA -0.129 4.507 4.640 -0.007 0.000 0.201 311 D C 2.125 178.405 176.300 -0.034 0.000 0.980 311 D CA 1.338 55.326 54.000 -0.021 0.000 0.842 311 D CB -0.057 40.712 40.800 -0.051 0.000 0.948 311 D HN 0.364 nan 8.370 nan 0.000 0.472 312 A N 0.393 123.183 122.820 -0.051 0.000 1.908 312 A HA -0.224 4.092 4.320 -0.007 0.000 0.218 312 A C 2.171 179.726 177.584 -0.047 0.000 1.181 312 A CA 1.851 53.798 52.037 -0.150 0.000 0.627 312 A CB -0.769 17.993 19.000 -0.397 0.000 0.818 312 A HN 0.428 nan 8.150 nan 0.000 0.445 313 E N -0.271 119.970 120.200 0.069 0.000 2.106 313 E HA -0.066 4.280 4.350 -0.007 0.000 0.192 313 E C 2.066 178.695 176.600 0.047 0.000 0.984 313 E CA 0.882 57.342 56.400 0.100 0.000 0.806 313 E CB -0.239 29.556 29.700 0.158 0.000 0.750 313 E HN 0.535 nan 8.360 nan 0.000 0.458 314 A N 1.152 123.988 122.820 0.027 0.000 1.969 314 A HA -0.106 4.211 4.320 -0.007 0.000 0.218 314 A C 2.018 179.597 177.584 -0.009 0.000 1.169 314 A CA 1.007 53.050 52.037 0.009 0.000 0.635 314 A CB -0.293 18.707 19.000 0.000 0.000 0.810 314 A HN 0.154 nan 8.150 nan 0.000 0.445 315 R N -1.179 119.305 120.500 -0.027 0.000 2.310 315 R HA 0.177 4.513 4.340 -0.007 0.000 0.202 315 R C 1.044 177.322 176.300 -0.037 0.000 0.933 315 R CA 0.483 56.558 56.100 -0.042 0.000 1.054 315 R CB -0.125 30.133 30.300 -0.070 0.000 0.985 315 R HN 0.651 nan 8.270 nan 0.000 0.489 316 G N 1.540 110.329 108.800 -0.019 0.000 2.198 316 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.257 316 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.257 316 G C 0.147 175.036 174.900 -0.020 0.000 1.042 316 G CA -0.010 45.086 45.100 -0.007 0.000 0.791 316 G HN 0.139 nan 8.290 nan 0.000 0.502 317 V N 1.163 121.048 119.914 -0.047 0.000 2.529 317 V HA 0.210 4.326 4.120 -0.007 0.000 0.292 317 V C 0.942 177.033 176.094 -0.006 0.000 1.028 317 V CA 0.039 62.294 62.300 -0.075 0.000 1.074 317 V CB 1.046 32.742 31.823 -0.212 0.000 0.958 317 V HN 0.308 nan 8.190 nan 0.000 0.481 318 K N 3.128 123.529 120.400 0.002 0.000 2.144 318 K HA 0.423 4.739 4.320 -0.007 0.000 0.270 318 K C 1.119 177.741 176.600 0.037 0.000 1.005 318 K CA 0.361 56.665 56.287 0.028 0.000 0.932 318 K CB 1.207 33.725 32.500 0.031 0.000 1.021 318 K HN 1.046 nan 8.250 nan 0.000 0.462 319 G N 1.983 110.791 108.800 0.013 0.000 2.283 319 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.280 319 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.280 319 G C -0.380 174.450 174.900 -0.116 0.000 1.029 319 G CA 0.116 45.209 45.100 -0.012 0.000 0.840 319 G HN 0.464 nan 8.290 nan 0.000 0.505 320 F N 2.514 122.193 119.950 -0.450 0.000 2.335 320 F HA 0.548 5.071 4.527 -0.007 0.000 0.365 320 F C 0.319 175.823 175.800 -0.494 0.000 1.122 320 F CA -1.713 56.093 58.000 -0.322 0.000 1.151 320 F CB 0.449 39.365 39.000 -0.140 0.000 1.282 320 F HN 0.243 nan 8.300 nan 0.000 0.513 321 H N 6.251 125.154 119.070 -0.279 0.000 2.439 321 H HA 0.231 4.783 4.556 -0.007 0.000 0.230 321 H C -2.354 172.748 175.328 -0.376 0.000 1.420 321 H CA -1.464 54.410 56.048 -0.289 0.000 1.305 321 H CB -0.027 29.679 29.762 -0.093 0.000 1.667 321 H HN 0.440 nan 8.280 nan 0.000 0.515 322 P HA 0.161 nan 4.420 nan 0.000 0.268 322 P C 0.068 177.069 177.300 -0.499 0.000 1.205 322 P CA -0.239 62.553 63.100 -0.514 0.000 0.771 322 P CB 1.227 32.593 31.700 -0.558 0.000 0.858 323 A N 3.692 126.278 122.820 -0.391 0.000 2.363 323 A HA 0.336 4.652 4.320 -0.007 0.000 0.270 323 A C 0.025 177.436 177.584 -0.289 0.000 1.121 323 A CA -0.402 51.473 52.037 -0.269 0.000 0.800 323 A CB -0.064 18.864 19.000 -0.120 0.000 1.052 323 A HN 0.616 nan 8.150 nan 0.000 0.493 324 H N 2.170 121.296 119.070 0.093 0.000 2.481 324 H HA 0.592 5.145 4.556 -0.006 0.000 0.333 324 H C -0.592 174.867 175.328 0.219 0.000 1.066 324 H CA -0.052 56.141 56.048 0.242 0.000 1.209 324 H CB 1.355 31.285 29.762 0.280 0.000 1.445 324 H HN 0.681 nan 8.280 nan 0.000 0.488 325 M N 3.121 122.944 119.600 0.372 0.000 2.484 325 M HA 0.395 4.871 4.480 -0.007 0.000 0.289 325 M C -0.578 175.881 176.300 0.265 0.000 1.206 325 M CA -0.565 54.892 55.300 0.262 0.000 0.892 325 M CB 2.966 35.698 32.600 0.220 0.000 1.712 325 M HN 0.301 nan 8.290 nan 0.000 0.462 326 I N 1.508 122.166 120.570 0.147 0.000 2.353 326 I HA 0.265 4.431 4.170 -0.007 0.000 0.293 326 I C -0.621 175.453 176.117 -0.071 0.000 0.992 326 I CA -0.073 61.299 61.300 0.120 0.000 1.268 326 I CB 1.022 39.073 38.000 0.086 0.000 1.387 326 I HN 0.574 nan 8.210 nan 0.000 0.478 327 D N 6.955 127.331 120.400 -0.040 0.000 2.375 327 D HA 0.351 4.987 4.640 -0.007 0.000 0.259 327 D C -0.918 175.410 176.300 0.047 0.000 1.235 327 D CA -0.230 53.750 54.000 -0.034 0.000 0.924 327 D CB 0.748 41.441 40.800 -0.178 0.000 1.143 327 D HN 0.474 nan 8.370 nan 0.000 0.529 328 Q N 1.280 121.083 119.800 0.004 0.000 2.495 328 Q HA 0.614 4.950 4.340 -0.007 0.000 0.287 328 Q C -1.017 174.827 176.000 -0.261 0.000 1.078 328 Q CA -1.130 54.611 55.803 -0.103 0.000 0.793 328 Q CB 2.228 30.905 28.738 -0.103 0.000 1.459 328 Q HN -0.032 nan 8.270 nan 0.000 0.422 329 K N 0.666 120.835 120.400 -0.385 0.000 2.397 329 K HA 0.449 4.765 4.320 -0.007 0.000 0.253 329 K C -1.738 174.546 176.600 -0.527 0.000 0.932 329 K CA -0.544 55.543 56.287 -0.333 0.000 0.795 329 K CB 1.417 33.877 32.500 -0.067 0.000 1.159 329 K HN 0.461 nan 8.250 nan 0.000 0.424 330 H N 1.380 120.489 119.070 0.065 0.000 2.673 330 H HA 0.324 4.875 4.556 -0.007 0.000 0.293 330 H C 0.059 175.434 175.328 0.078 0.000 1.065 330 H CA -0.602 55.483 56.048 0.061 0.000 1.236 330 H CB 0.830 30.614 29.762 0.037 0.000 1.389 330 H HN 0.498 nan 8.280 nan 0.000 0.481 331 N N 1.813 120.600 118.700 0.145 0.000 2.409 331 N HA -0.046 4.690 4.740 -0.007 0.000 0.174 331 N C 0.961 176.573 175.510 0.169 0.000 1.037 331 N CA 0.702 53.848 53.050 0.160 0.000 0.898 331 N CB 0.903 39.485 38.487 0.158 0.000 1.010 331 N HN 0.486 nan 8.380 nan 0.000 0.445 332 V N -2.353 117.644 119.914 0.138 0.000 3.111 332 V HA 0.443 4.559 4.120 -0.007 0.000 0.343 332 V C 0.029 176.175 176.094 0.086 0.000 1.417 332 V CA -0.306 62.053 62.300 0.099 0.000 1.142 332 V CB -0.188 31.673 31.823 0.064 0.000 1.114 332 V HN 0.140 nan 8.190 nan 0.000 0.520 333 T N -3.777 110.841 114.554 0.107 0.000 2.812 333 T HA 0.470 4.816 4.350 -0.007 0.000 0.294 333 T C -1.204 173.539 174.700 0.072 0.000 1.159 333 T CA -0.333 61.814 62.100 0.079 0.000 1.008 333 T CB 2.138 71.047 68.868 0.067 0.000 1.289 333 T HN 0.162 nan 8.240 nan 0.000 0.514 334 D N 1.317 121.744 120.400 0.045 0.000 2.358 334 D HA 0.237 4.873 4.640 -0.007 0.000 0.258 334 D C -1.523 174.737 176.300 -0.068 0.000 1.223 334 D CA -1.910 52.114 54.000 0.040 0.000 0.886 334 D CB 1.391 42.247 40.800 0.093 0.000 1.120 334 D HN 0.113 nan 8.370 nan 0.000 0.482 335 P HA -0.150 nan 4.420 nan 0.000 0.217 335 P C 1.637 178.713 177.300 -0.373 0.000 1.151 335 P CA 1.042 63.992 63.100 -0.250 0.000 0.849 335 P CB 0.259 31.940 31.700 -0.032 0.000 0.787 336 I N -0.579 119.837 120.570 -0.258 0.000 2.226 336 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 336 I C 2.256 178.091 176.117 -0.470 0.000 1.100 336 I CA 1.546 62.624 61.300 -0.371 0.000 1.374 336 I CB -0.650 37.081 38.000 -0.448 0.000 1.057 336 I HN 0.029 nan 8.210 nan 0.000 0.413 337 E N 0.359 120.289 120.200 -0.451 0.000 2.077 337 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 337 E C 2.351 178.808 176.600 -0.237 0.000 0.989 337 E CA 1.387 57.587 56.400 -0.334 0.000 0.800 337 E CB -0.099 29.500 29.700 -0.169 0.000 0.746 337 E HN 0.328 nan 8.360 nan 0.000 0.452 338 S N 0.913 116.451 115.700 -0.269 0.000 2.368 338 S HA -0.075 4.391 4.470 -0.007 0.000 0.224 338 S C 2.009 176.470 174.600 -0.232 0.000 1.029 338 S CA 0.703 58.763 58.200 -0.234 0.000 0.988 338 S CB -0.099 62.923 63.200 -0.296 0.000 0.838 338 S HN 0.168 nan 8.310 nan 0.000 0.462 339 L N 0.785 121.797 121.223 -0.351 0.000 2.093 339 L HA -0.064 4.272 4.340 -0.007 0.000 0.208 339 L C 2.119 178.907 176.870 -0.137 0.000 1.085 339 L CA 0.912 55.632 54.840 -0.200 0.000 0.755 339 L CB -0.470 41.459 42.059 -0.217 0.000 0.904 339 L HN 0.313 nan 8.230 nan 0.000 0.435 340 I N 0.018 120.481 120.570 -0.177 0.000 2.142 340 I HA -0.307 3.859 4.170 -0.007 0.000 0.240 340 I C 2.075 178.140 176.117 -0.086 0.000 1.078 340 I CA 1.346 62.564 61.300 -0.137 0.000 1.343 340 I CB -0.316 37.577 38.000 -0.178 0.000 1.046 340 I HN 0.326 nan 8.210 nan 0.000 0.405 341 N N 0.312 118.963 118.700 -0.082 0.000 2.381 341 N HA -0.096 4.640 4.740 -0.007 0.000 0.182 341 N C 1.928 177.420 175.510 -0.029 0.000 1.025 341 N CA 0.970 53.992 53.050 -0.048 0.000 0.888 341 N CB -0.146 38.318 38.487 -0.037 0.000 0.965 341 N HN 0.192 nan 8.380 nan 0.000 0.438 342 S N 0.320 116.008 115.700 -0.020 0.000 2.371 342 S HA 0.042 4.508 4.470 -0.007 0.000 0.224 342 S C 2.042 176.638 174.600 -0.007 0.000 1.029 342 S CA 0.862 59.069 58.200 0.011 0.000 0.978 342 S CB -0.192 63.042 63.200 0.057 0.000 0.833 342 S HN 0.470 nan 8.310 nan 0.000 0.466 343 A N 2.268 125.081 122.820 -0.012 0.000 1.933 343 A HA -0.137 4.179 4.320 -0.007 0.000 0.218 343 A C 1.838 179.405 177.584 -0.027 0.000 1.175 343 A CA 1.541 53.575 52.037 -0.004 0.000 0.628 343 A CB -0.804 18.197 19.000 0.003 0.000 0.814 343 A HN 0.609 nan 8.150 nan 0.000 0.444 344 N N -0.858 117.820 118.700 -0.037 0.000 2.120 344 N HA -0.188 4.549 4.740 -0.007 0.000 0.188 344 N C 1.835 177.298 175.510 -0.078 0.000 1.024 344 N CA 1.286 54.307 53.050 -0.048 0.000 0.852 344 N CB -0.134 38.328 38.487 -0.041 0.000 1.003 344 N HN 0.534 nan 8.380 nan 0.000 0.424 345 E N 1.360 121.519 120.200 -0.068 0.000 2.153 345 E HA -0.073 4.273 4.350 -0.007 0.000 0.194 345 E C 1.712 178.221 176.600 -0.152 0.000 0.988 345 E CA 0.871 57.225 56.400 -0.077 0.000 0.811 345 E CB -0.084 29.598 29.700 -0.029 0.000 0.746 345 E HN 0.354 nan 8.360 nan 0.000 0.466 346 I N -0.125 120.329 120.570 -0.193 0.000 2.252 346 I HA -0.220 3.946 4.170 -0.007 0.000 0.245 346 I C 2.494 178.249 176.117 -0.603 0.000 1.102 346 I CA 0.996 62.071 61.300 -0.375 0.000 1.385 346 I CB -0.208 37.610 38.000 -0.303 0.000 1.064 346 I HN 0.039 nan 8.210 nan 0.000 0.414 347 R N 0.154 120.432 120.500 -0.370 0.000 2.148 347 R HA -0.132 4.204 4.340 -0.007 0.000 0.227 347 R C 2.410 178.515 176.300 -0.325 0.000 1.103 347 R CA 0.883 56.761 56.100 -0.370 0.000 0.983 347 R CB -0.241 29.985 30.300 -0.124 0.000 0.874 347 R HN 0.320 nan 8.270 nan 0.000 0.451 348 R N 0.518 120.866 120.500 -0.254 0.000 2.066 348 R HA -0.100 4.236 4.340 -0.007 0.000 0.232 348 R C 2.118 178.293 176.300 -0.207 0.000 1.131 348 R CA 1.554 57.541 56.100 -0.189 0.000 0.955 348 R CB -0.207 30.017 30.300 -0.127 0.000 0.851 348 R HN 0.180 nan 8.270 nan 0.000 0.432 349 A N 0.044 122.711 122.820 -0.255 0.000 1.933 349 A HA -0.220 4.096 4.320 -0.007 0.000 0.218 349 A C 2.001 179.361 177.584 -0.374 0.000 1.175 349 A CA 1.336 53.285 52.037 -0.148 0.000 0.628 349 A CB -0.847 18.099 19.000 -0.090 0.000 0.814 349 A HN 0.621 nan 8.150 nan 0.000 0.444 350 Y N 0.747 120.384 120.300 -1.104 0.000 2.145 350 Y HA -0.087 4.459 4.550 -0.007 0.000 0.286 350 Y C 2.637 178.241 175.900 -0.493 0.000 1.145 350 Y CA 1.215 58.633 58.100 -1.138 0.000 1.148 350 Y CB -0.764 36.696 38.460 -1.666 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.263 122.782 122.820 -0.501 0.000 1.883 351 A HA -0.280 4.036 4.320 -0.007 0.000 0.217 351 A C 2.136 179.566 177.584 -0.257 0.000 1.186 351 A CA 2.100 53.898 52.037 -0.398 0.000 0.624 351 A CB -0.861 18.005 19.000 -0.223 0.000 0.822 351 A HN 0.683 nan 8.150 nan 0.000 0.444 352 Q N -0.802 118.926 119.800 -0.120 0.000 2.124 352 Q HA -0.075 4.261 4.340 -0.007 0.000 0.202 352 Q C 2.377 178.520 176.000 0.237 0.000 0.977 352 Q CA 1.369 57.204 55.803 0.054 0.000 0.850 352 Q CB -0.390 28.410 28.738 0.103 0.000 0.901 352 Q HN 0.698 nan 8.270 nan 0.000 0.429 353 A N 0.656 123.570 122.820 0.157 0.000 1.972 353 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 353 A C 1.969 179.511 177.584 -0.070 0.000 1.169 353 A CA 0.998 53.049 52.037 0.024 0.000 0.635 353 A CB -0.544 18.381 19.000 -0.126 0.000 0.810 353 A HN 0.308 nan 8.150 nan 0.000 0.446 354 L N -0.676 120.415 121.223 -0.220 0.000 2.275 354 L HA -0.075 4.261 4.340 -0.007 0.000 0.215 354 L C 2.106 178.913 176.870 -0.104 0.000 1.119 354 L CA 0.518 55.225 54.840 -0.220 0.000 0.790 354 L CB -0.359 41.475 42.059 -0.376 0.000 0.919 354 L HN 0.375 nan 8.230 nan 0.000 0.443 355 L N -0.802 120.385 121.223 -0.059 0.000 2.395 355 L HA 0.007 4.343 4.340 -0.007 0.000 0.218 355 L C 0.852 177.735 176.870 0.022 0.000 1.130 355 L CA -0.197 54.627 54.840 -0.026 0.000 0.826 355 L CB -0.153 41.888 42.059 -0.031 0.000 0.941 355 L HN -0.037 nan 8.230 nan 0.000 0.451 356 V N 1.451 121.406 119.914 0.068 0.000 2.557 356 V HA -0.142 3.974 4.120 -0.007 0.000 0.301 356 V C 0.474 176.599 176.094 0.051 0.000 1.026 356 V CA 0.235 62.592 62.300 0.095 0.000 1.137 356 V CB 0.391 32.285 31.823 0.119 0.000 0.917 356 V HN 0.165 nan 8.190 nan 0.000 0.484 357 D N 5.018 125.453 120.400 0.058 0.000 2.435 357 D HA 0.114 4.750 4.640 -0.007 0.000 0.230 357 D C 1.261 177.583 176.300 0.036 0.000 1.215 357 D CA -0.054 53.968 54.000 0.037 0.000 0.947 357 D CB 0.366 41.191 40.800 0.043 0.000 1.048 357 D HN 0.453 nan 8.370 nan 0.000 0.512 358 R N 2.247 122.758 120.500 0.018 0.000 2.235 358 R HA -0.006 4.330 4.340 -0.007 0.000 0.213 358 R C 1.905 178.198 176.300 -0.011 0.000 1.059 358 R CA 0.911 57.017 56.100 0.010 0.000 0.997 358 R CB 0.190 30.491 30.300 0.003 0.000 0.884 358 R HN 0.393 nan 8.270 nan 0.000 0.462 359 A N 1.199 124.005 122.820 -0.023 0.000 1.898 359 A HA -0.048 4.269 4.320 -0.007 0.000 0.216 359 A C 2.325 179.854 177.584 -0.091 0.000 1.181 359 A CA 1.515 53.523 52.037 -0.048 0.000 0.620 359 A CB -0.500 18.473 19.000 -0.044 0.000 0.819 359 A HN 0.349 nan 8.150 nan 0.000 0.442 360 A N -0.570 122.196 122.820 -0.089 0.000 1.898 360 A HA 0.031 4.347 4.320 -0.007 0.000 0.216 360 A C 2.110 179.577 177.584 -0.195 0.000 1.181 360 A CA 1.612 53.528 52.037 -0.200 0.000 0.620 360 A CB -0.614 18.351 19.000 -0.059 0.000 0.819 360 A HN 0.625 nan 8.150 nan 0.000 0.442 361 L N 1.040 122.276 121.223 0.022 0.000 2.042 361 L HA -0.171 4.165 4.340 -0.007 0.000 0.210 361 L C 2.768 179.664 176.870 0.044 0.000 1.076 361 L CA 2.850 57.761 54.840 0.118 0.000 0.749 361 L CB -0.719 41.399 42.059 0.100 0.000 0.893 361 L HN 0.516 nan 8.230 nan 0.000 0.432 362 S N -1.193 114.497 115.700 -0.018 0.000 2.382 362 S HA -0.106 4.360 4.470 -0.007 0.000 0.228 362 S C 2.108 176.675 174.600 -0.054 0.000 1.027 362 S CA 0.887 59.070 58.200 -0.027 0.000 0.991 362 S CB -1.612 61.566 63.200 -0.037 0.000 0.823 362 S HN 0.502 nan 8.310 nan 0.000 0.469 363 G N 0.279 108.994 108.800 -0.143 0.000 2.404 363 G HA2 -0.096 3.861 3.960 -0.007 0.000 0.215 363 G HA3 -0.096 3.861 3.960 -0.007 0.000 0.215 363 G C 1.191 176.018 174.900 -0.123 0.000 1.174 363 G CA 0.772 45.759 45.100 -0.189 0.000 0.780 363 G HN 0.565 nan 8.290 nan 0.000 0.537 364 Y N 1.055 121.357 120.300 0.003 0.000 2.274 364 Y HA -0.056 4.491 4.550 -0.006 0.000 0.290 364 Y C 3.085 178.987 175.900 0.003 0.000 1.145 364 Y CA 1.081 59.183 58.100 0.004 0.000 1.203 364 Y CB -0.478 37.987 38.460 0.009 0.000 0.984 364 Y HN 0.300 nan 8.280 nan 0.000 0.533 365 Q N -0.065 119.817 119.800 0.137 0.000 2.083 365 Q HA -0.168 4.168 4.340 -0.007 0.000 0.198 365 Q C 2.001 178.030 176.000 0.048 0.000 0.969 365 Q CA 1.478 57.327 55.803 0.077 0.000 0.838 365 Q CB -0.195 28.571 28.738 0.047 0.000 0.900 365 Q HN 0.580 nan 8.270 nan 0.000 0.436 366 E N 0.911 121.129 120.200 0.029 0.000 2.085 366 E HA -0.172 4.174 4.350 -0.007 0.000 0.194 366 E C 1.022 177.637 176.600 0.025 0.000 0.994 366 E CA 1.087 57.496 56.400 0.014 0.000 0.801 366 E CB 0.034 29.731 29.700 -0.005 0.000 0.743 366 E HN 0.324 nan 8.360 nan 0.000 0.453 367 D N 0.100 120.526 120.400 0.043 0.000 2.328 367 D HA 0.019 4.655 4.640 -0.007 0.000 0.226 367 D C -0.421 175.914 176.300 0.059 0.000 1.066 367 D CA 0.131 54.161 54.000 0.051 0.000 0.861 367 D CB -0.136 40.705 40.800 0.068 0.000 0.912 367 D HN 0.136 nan 8.370 nan 0.000 0.521 368 N N 1.346 120.081 118.700 0.058 0.000 2.740 368 N HA -0.186 4.550 4.740 -0.007 0.000 0.248 368 N C -0.673 174.866 175.510 0.049 0.000 1.062 368 N CA 0.394 53.472 53.050 0.047 0.000 0.704 368 N CB -0.640 37.864 38.487 0.029 0.000 0.968 368 N HN 0.092 nan 8.380 nan 0.000 0.547 369 D N -0.001 120.446 120.400 0.079 0.000 2.564 369 D HA 0.453 5.089 4.640 -0.007 0.000 0.226 369 D C 1.082 177.378 176.300 -0.006 0.000 1.149 369 D CA 0.248 54.276 54.000 0.047 0.000 0.994 369 D CB 0.152 41.023 40.800 0.120 0.000 1.029 369 D HN 0.373 nan 8.370 nan 0.000 0.517 370 A N 3.419 126.235 122.820 -0.007 0.000 1.908 370 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 370 A C 2.077 179.631 177.584 -0.050 0.000 1.181 370 A CA 1.029 53.057 52.037 -0.015 0.000 0.627 370 A CB -0.492 18.505 19.000 -0.005 0.000 0.818 370 A HN 0.599 nan 8.150 nan 0.000 0.445 371 L N -1.401 119.777 121.223 -0.075 0.000 2.017 371 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 371 L C 2.451 179.216 176.870 -0.175 0.000 1.073 371 L CA 1.747 56.529 54.840 -0.098 0.000 0.745 371 L CB -0.212 41.795 42.059 -0.087 0.000 0.894 371 L HN 0.275 nan 8.230 nan 0.000 0.432 372 M N -0.646 118.761 119.600 -0.322 0.000 2.319 372 M HA -0.058 4.418 4.480 -0.007 0.000 0.265 372 M C 2.385 178.362 176.300 -0.538 0.000 1.068 372 M CA 1.440 56.365 55.300 -0.624 0.000 1.118 372 M CB -1.437 30.376 32.600 -1.312 0.000 1.395 372 M HN 0.466 nan 8.290 nan 0.000 0.435 373 A N -0.642 122.014 122.820 -0.273 0.000 1.877 373 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 373 A C 2.382 179.978 177.584 0.019 0.000 1.186 373 A CA 2.356 54.390 52.037 -0.005 0.000 0.620 373 A CB -1.170 17.869 19.000 0.065 0.000 0.822 373 A HN 0.417 nan 8.150 nan 0.000 0.443 374 T N -1.017 113.535 114.554 -0.003 0.000 2.867 374 T HA -0.117 4.229 4.350 -0.007 0.000 0.268 374 T C 1.897 176.623 174.700 0.043 0.000 1.057 374 T CA 1.793 63.920 62.100 0.046 0.000 1.136 374 T CB -0.217 68.673 68.868 0.037 0.000 0.874 374 T HN 0.597 nan 8.240 nan 0.000 0.466 375 E N 0.379 120.562 120.200 -0.027 0.000 2.204 375 E HA -0.057 4.289 4.350 -0.007 0.000 0.194 375 E C 2.106 178.714 176.600 0.012 0.000 0.989 375 E CA 1.403 57.785 56.400 -0.030 0.000 0.824 375 E CB -0.556 29.092 29.700 -0.087 0.000 0.756 375 E HN 0.386 nan 8.360 nan 0.000 0.477 376 T N 0.698 115.272 114.554 0.034 0.000 2.821 376 T HA -0.033 4.313 4.350 -0.007 0.000 0.267 376 T C 1.708 176.494 174.700 0.143 0.000 1.046 376 T CA 1.092 63.257 62.100 0.108 0.000 1.139 376 T CB -0.133 68.851 68.868 0.193 0.000 0.871 376 T HN 0.141 nan 8.240 nan 0.000 0.454 377 L N 0.346 121.678 121.223 0.182 0.000 2.072 377 L HA -0.029 4.307 4.340 -0.007 0.000 0.205 377 L C 2.731 179.753 176.870 0.252 0.000 1.079 377 L CA 0.936 55.966 54.840 0.316 0.000 0.752 377 L CB -0.384 41.908 42.059 0.389 0.000 0.906 377 L HN 0.058 nan 8.230 nan 0.000 0.436 378 K N 0.469 120.962 120.400 0.154 0.000 2.147 378 K HA -0.121 4.195 4.320 -0.007 0.000 0.205 378 K C 2.128 178.733 176.600 0.008 0.000 1.049 378 K CA 1.160 57.484 56.287 0.061 0.000 0.936 378 K CB -0.260 32.238 32.500 -0.003 0.000 0.722 378 K HN 0.305 nan 8.250 nan 0.000 0.446 379 R N 0.161 120.671 120.500 0.018 0.000 2.120 379 R HA -0.074 4.262 4.340 -0.007 0.000 0.234 379 R C 2.254 178.536 176.300 -0.031 0.000 1.123 379 R CA 1.263 57.355 56.100 -0.012 0.000 0.975 379 R CB -0.233 30.072 30.300 0.009 0.000 0.866 379 R HN 0.157 nan 8.270 nan 0.000 0.446 380 A N 0.162 122.987 122.820 0.007 0.000 1.855 380 A HA -0.171 4.145 4.320 -0.007 0.000 0.213 380 A C 1.936 179.434 177.584 -0.144 0.000 1.195 380 A CA 0.845 52.877 52.037 -0.007 0.000 0.610 380 A CB -0.707 18.382 19.000 0.147 0.000 0.837 380 A HN 0.405 nan 8.150 nan 0.000 0.444 381 Y N 0.869 120.888 120.300 -0.468 0.000 2.224 381 Y HA -0.164 4.383 4.550 -0.006 0.000 0.289 381 Y C 2.317 178.003 175.900 -0.357 0.000 1.146 381 Y CA 1.901 59.585 58.100 -0.693 0.000 1.182 381 Y CB -0.217 37.681 38.460 -0.935 0.000 0.983 381 Y HN 0.229 nan 8.280 nan 0.000 0.524 382 R N -0.269 120.014 120.500 -0.362 0.000 2.280 382 R HA -0.008 4.328 4.340 -0.007 0.000 0.207 382 R C 0.338 176.454 176.300 -0.307 0.000 1.043 382 R CA 0.862 56.745 56.100 -0.361 0.000 1.006 382 R CB -0.475 29.712 30.300 -0.188 0.000 0.885 382 R HN 0.161 nan 8.270 nan 0.000 0.467 383 T N 1.534 115.929 114.554 -0.264 0.000 2.834 383 T HA -0.028 4.318 4.350 -0.007 0.000 0.298 383 T C -0.171 174.396 174.700 -0.222 0.000 0.966 383 T CA -0.131 61.848 62.100 -0.202 0.000 1.141 383 T CB 0.968 69.742 68.868 -0.156 0.000 0.905 383 T HN -0.009 nan 8.240 nan 0.000 0.535 384 D N 3.387 123.677 120.400 -0.183 0.000 2.402 384 D HA 0.088 4.724 4.640 -0.007 0.000 0.235 384 D C 1.117 177.334 176.300 -0.137 0.000 1.226 384 D CA -0.685 53.216 54.000 -0.164 0.000 0.918 384 D CB 0.338 41.059 40.800 -0.131 0.000 1.043 384 D HN 0.346 nan 8.370 nan 0.000 0.506 385 V N 1.638 121.468 119.914 -0.139 0.000 3.577 385 V HA 0.124 4.240 4.120 -0.007 0.000 0.294 385 V C 1.678 177.727 176.094 -0.076 0.000 1.317 385 V CA 0.073 62.304 62.300 -0.114 0.000 1.169 385 V CB -0.028 31.720 31.823 -0.125 0.000 1.011 385 V HN 0.282 nan 8.190 nan 0.000 0.426 386 E N 2.603 122.761 120.200 -0.070 0.000 2.130 386 E HA -0.117 4.229 4.350 -0.007 0.000 0.196 386 E C -0.189 176.411 176.600 0.001 0.000 0.998 386 E CA 2.308 58.683 56.400 -0.040 0.000 0.806 386 E CB -1.412 28.262 29.700 -0.043 0.000 0.738 386 E HN 0.515 nan 8.360 nan 0.000 0.459 387 P HA -0.087 nan 4.420 nan 0.000 0.218 387 P C 1.192 178.623 177.300 0.219 0.000 1.149 387 P CA 1.214 64.382 63.100 0.114 0.000 0.817 387 P CB -0.015 31.746 31.700 0.102 0.000 0.785 388 I N -1.391 119.258 120.570 0.131 0.000 2.252 388 I HA -0.201 3.965 4.170 -0.007 0.000 0.245 388 I C 2.194 178.370 176.117 0.098 0.000 1.102 388 I CA 1.249 62.650 61.300 0.168 0.000 1.385 388 I CB -0.604 37.414 38.000 0.031 0.000 1.064 388 I HN -0.107 nan 8.210 nan 0.000 0.414 389 L N 0.519 121.763 121.223 0.035 0.000 2.046 389 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 389 L C 2.878 179.759 176.870 0.019 0.000 1.077 389 L CA 1.332 56.180 54.840 0.013 0.000 0.747 389 L CB -0.892 41.157 42.059 -0.017 0.000 0.896 389 L HN 0.227 nan 8.230 nan 0.000 0.432 390 A N 0.227 123.060 122.820 0.022 0.000 1.898 390 A HA -0.236 4.080 4.320 -0.007 0.000 0.216 390 A C 2.219 179.796 177.584 -0.011 0.000 1.181 390 A CA 1.841 53.883 52.037 0.007 0.000 0.620 390 A CB -0.424 18.582 19.000 0.010 0.000 0.819 390 A HN 0.400 nan 8.150 nan 0.000 0.442 391 E N 0.512 120.704 120.200 -0.013 0.000 2.106 391 E HA -0.021 4.325 4.350 -0.007 0.000 0.192 391 E C 1.927 178.491 176.600 -0.059 0.000 0.984 391 E CA 1.544 57.879 56.400 -0.108 0.000 0.806 391 E CB -0.517 29.010 29.700 -0.288 0.000 0.750 391 E HN 0.433 nan 8.360 nan 0.000 0.458 392 A N 0.912 123.732 122.820 0.000 0.000 1.902 392 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 392 A C 2.265 179.858 177.584 0.015 0.000 1.181 392 A CA 1.688 53.736 52.037 0.017 0.000 0.623 392 A CB -0.478 18.545 19.000 0.039 0.000 0.818 392 A HN 0.232 nan 8.150 nan 0.000 0.443 393 R N -1.105 119.401 120.500 0.010 0.000 2.066 393 R HA -0.093 4.243 4.340 -0.007 0.000 0.232 393 R C 2.558 178.854 176.300 -0.006 0.000 1.131 393 R CA 1.344 57.450 56.100 0.009 0.000 0.955 393 R CB -0.363 29.939 30.300 0.004 0.000 0.851 393 R HN 0.558 nan 8.270 nan 0.000 0.432 394 R N 1.765 122.249 120.500 -0.027 0.000 2.094 394 R HA -0.194 4.142 4.340 -0.007 0.000 0.239 394 R C 2.286 178.564 176.300 -0.036 0.000 1.137 394 R CA 2.175 58.251 56.100 -0.040 0.000 0.943 394 R CB -0.164 30.096 30.300 -0.067 0.000 0.850 394 R HN 0.255 nan 8.270 nan 0.000 0.433 395 R N -0.167 120.311 120.500 -0.037 0.000 2.235 395 R HA -0.023 4.313 4.340 -0.007 0.000 0.213 395 R C 1.121 177.421 176.300 0.000 0.000 1.059 395 R CA 1.630 57.715 56.100 -0.026 0.000 0.997 395 R CB -0.218 30.063 30.300 -0.031 0.000 0.884 395 R HN 0.246 nan 8.270 nan 0.000 0.462 396 T N -3.893 110.669 114.554 0.013 0.000 3.134 396 T HA 0.374 4.720 4.350 -0.007 0.000 0.260 396 T C 1.128 175.846 174.700 0.030 0.000 1.027 396 T CA -0.017 62.104 62.100 0.034 0.000 0.913 396 T CB 0.993 69.900 68.868 0.064 0.000 1.046 396 T HN 0.424 nan 8.240 nan 0.000 0.553 397 G N 0.158 108.965 108.800 0.011 0.000 2.141 397 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.231 397 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.231 397 G C 0.443 175.344 174.900 0.001 0.000 0.984 397 G CA -0.265 44.838 45.100 0.004 0.000 0.660 397 G HN 0.998 nan 8.290 nan 0.000 0.525 398 G N -0.509 108.292 108.800 0.003 0.000 2.531 398 G HA2 0.830 4.786 3.960 -0.007 0.000 0.281 398 G HA3 0.830 4.786 3.960 -0.007 0.000 0.281 398 G C 0.182 175.075 174.900 -0.012 0.000 1.382 398 G CA 0.186 45.287 45.100 0.000 0.000 1.045 398 G HN 1.524 nan 8.290 nan 0.000 0.533 399 A N -1.250 121.564 122.820 -0.009 0.000 2.317 399 A HA 0.562 4.878 4.320 -0.007 0.000 0.327 399 A C 1.133 178.710 177.584 -0.011 0.000 1.178 399 A CA -0.510 51.520 52.037 -0.012 0.000 0.817 399 A CB 1.638 20.636 19.000 -0.004 0.000 1.189 399 A HN 0.664 nan 8.150 nan 0.000 0.489 400 V N 1.321 121.226 119.914 -0.015 0.000 2.332 400 V HA -0.114 4.002 4.120 -0.007 0.000 0.248 400 V C 0.820 176.909 176.094 -0.009 0.000 1.055 400 V CA 2.412 64.703 62.300 -0.014 0.000 1.038 400 V CB -0.307 31.505 31.823 -0.018 0.000 0.651 400 V HN 0.885 nan 8.190 nan 0.000 0.450 401 D N -1.459 118.937 120.400 -0.005 0.000 2.408 401 D HA 0.242 4.878 4.640 -0.007 0.000 0.261 401 D C -1.964 174.340 176.300 0.007 0.000 1.190 401 D CA -2.043 51.956 54.000 -0.001 0.000 0.910 401 D CB 1.967 42.768 40.800 0.001 0.000 1.097 401 D HN 0.055 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.214 402 P C 1.676 178.997 177.300 0.034 0.000 1.169 402 P CA 0.719 63.822 63.100 0.004 0.000 0.908 402 P CB 0.473 32.159 31.700 -0.024 0.000 0.791 403 V N -0.168 119.758 119.914 0.022 0.000 2.343 403 V HA -0.254 3.862 4.120 -0.007 0.000 0.247 403 V C 2.465 178.630 176.094 0.118 0.000 1.051 403 V CA 2.226 64.565 62.300 0.065 0.000 1.036 403 V CB -1.767 30.071 31.823 0.025 0.000 0.654 403 V HN 0.109 nan 8.190 nan 0.000 0.451 404 A N -0.283 122.576 122.820 0.065 0.000 1.902 404 A HA -0.213 4.103 4.320 -0.007 0.000 0.217 404 A C 2.394 180.010 177.584 0.054 0.000 1.181 404 A CA 2.454 54.523 52.037 0.052 0.000 0.623 404 A CB -0.890 18.125 19.000 0.026 0.000 0.818 404 A HN 0.508 nan 8.150 nan 0.000 0.443 405 T N -1.607 112.981 114.554 0.057 0.000 2.821 405 T HA -0.134 4.212 4.350 -0.007 0.000 0.267 405 T C 1.782 176.526 174.700 0.073 0.000 1.046 405 T CA 1.512 63.639 62.100 0.046 0.000 1.139 405 T CB -0.418 68.469 68.868 0.032 0.000 0.871 405 T HN 0.584 nan 8.240 nan 0.000 0.454 406 Y N 2.407 122.696 120.300 -0.018 0.000 2.128 406 Y HA -0.149 4.397 4.550 -0.008 0.000 0.284 406 Y C 2.442 178.357 175.900 0.025 0.000 1.154 406 Y CA 1.298 59.391 58.100 -0.012 0.000 1.149 406 Y CB -0.201 38.241 38.460 -0.030 0.000 0.976 406 Y HN 0.001 nan 8.280 nan 0.000 0.505 407 R N -0.063 120.444 120.500 0.012 0.000 2.096 407 R HA -0.104 4.232 4.340 -0.007 0.000 0.235 407 R C 2.472 178.720 176.300 -0.087 0.000 1.127 407 R CA 1.093 57.146 56.100 -0.078 0.000 0.968 407 R CB -0.642 29.679 30.300 0.035 0.000 0.861 407 R HN 0.444 nan 8.270 nan 0.000 0.440 408 A N 1.105 123.901 122.820 -0.040 0.000 2.015 408 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 408 A C 2.184 179.740 177.584 -0.046 0.000 1.163 408 A CA 1.676 53.693 52.037 -0.033 0.000 0.646 408 A CB -0.381 18.611 19.000 -0.014 0.000 0.806 408 A HN 0.426 nan 8.150 nan 0.000 0.448 409 S N -1.445 114.216 115.700 -0.065 0.000 2.428 409 S HA 0.280 4.746 4.470 -0.007 0.000 0.230 409 S C 1.576 176.144 174.600 -0.053 0.000 1.014 409 S CA 1.242 59.416 58.200 -0.044 0.000 0.957 409 S CB -0.642 62.546 63.200 -0.020 0.000 0.784 409 S HN 1.937 nan 8.310 nan 0.000 0.499 410 G N 0.329 109.060 108.800 -0.115 0.000 2.160 410 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.251 410 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.251 410 G C 0.214 175.055 174.900 -0.099 0.000 1.008 410 G CA 0.481 45.518 45.100 -0.105 0.000 0.724 410 G HN 0.617 nan 8.290 nan 0.000 0.514 411 Y N 0.863 120.998 120.300 -0.275 0.000 2.128 411 Y HA -0.181 4.365 4.550 -0.007 0.000 0.284 411 Y C 2.801 178.627 175.900 -0.125 0.000 1.154 411 Y CA 2.781 60.768 58.100 -0.188 0.000 1.149 411 Y CB -0.189 38.153 38.460 -0.197 0.000 0.976 411 Y HN 0.323 nan 8.280 nan 0.000 0.505 412 R N 0.928 121.366 120.500 -0.102 0.000 2.091 412 R HA -0.160 4.176 4.340 -0.007 0.000 0.238 412 R C 2.258 178.499 176.300 -0.098 0.000 1.136 412 R CA 1.832 57.913 56.100 -0.032 0.000 0.959 412 R CB -1.228 29.110 30.300 0.063 0.000 0.856 412 R HN 0.429 nan 8.270 nan 0.000 0.437 413 A N 0.758 123.519 122.820 -0.098 0.000 1.933 413 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 413 A C 2.263 179.784 177.584 -0.106 0.000 1.175 413 A CA 1.554 53.544 52.037 -0.078 0.000 0.628 413 A CB -0.655 18.308 19.000 -0.061 0.000 0.814 413 A HN 0.448 nan 8.150 nan 0.000 0.444 414 R N 0.317 120.723 120.500 -0.157 0.000 2.082 414 R HA -0.146 4.190 4.340 -0.007 0.000 0.234 414 R C 2.045 178.226 176.300 -0.199 0.000 1.136 414 R CA 2.551 58.547 56.100 -0.173 0.000 0.935 414 R CB -0.697 29.476 30.300 -0.211 0.000 0.842 414 R HN 0.508 nan 8.270 nan 0.000 0.430 415 V N -1.407 118.316 119.914 -0.318 0.000 2.759 415 V HA 0.037 4.153 4.120 -0.007 0.000 0.256 415 V C 2.338 178.363 176.094 -0.114 0.000 1.080 415 V CA 1.503 63.658 62.300 -0.243 0.000 1.101 415 V CB -0.942 30.684 31.823 -0.328 0.000 0.698 415 V HN 0.409 nan 8.190 nan 0.000 0.477 416 A N 0.710 123.474 122.820 -0.093 0.000 1.972 416 A HA 0.182 4.498 4.320 -0.007 0.000 0.219 416 A C 2.365 179.929 177.584 -0.033 0.000 1.169 416 A CA 1.921 53.934 52.037 -0.041 0.000 0.635 416 A CB -0.742 18.241 19.000 -0.028 0.000 0.810 416 A HN 0.946 nan 8.150 nan 0.000 0.446 417 A N -0.538 122.254 122.820 -0.047 0.000 2.132 417 A HA 0.082 4.398 4.320 -0.007 0.000 0.213 417 A C 1.719 179.286 177.584 -0.028 0.000 1.154 417 A CA 1.039 53.056 52.037 -0.033 0.000 0.753 417 A CB -0.180 18.798 19.000 -0.035 0.000 0.826 417 A HN 0.611 nan 8.150 nan 0.000 0.469 418 E N -0.393 119.784 120.200 -0.038 0.000 2.340 418 E HA 0.055 4.402 4.350 -0.007 0.000 0.194 418 E C 0.113 176.707 176.600 -0.010 0.000 0.996 418 E CA 0.075 56.459 56.400 -0.026 0.000 0.869 418 E CB 0.235 29.913 29.700 -0.037 0.000 0.835 418 E HN 0.425 nan 8.360 nan 0.000 0.493 419 R N 2.521 123.015 120.500 -0.009 0.000 2.338 419 R HA 0.279 4.615 4.340 -0.007 0.000 0.317 419 R C -2.422 173.885 176.300 0.012 0.000 0.968 419 R CA -1.896 54.209 56.100 0.008 0.000 0.849 419 R CB 0.919 31.227 30.300 0.014 0.000 1.128 419 R HN -0.030 nan 8.270 nan 0.000 0.448 420 P HA 0.129 nan 4.420 nan 0.000 0.281 420 P C -0.798 176.515 177.300 0.021 0.000 1.252 420 P CA -0.316 62.794 63.100 0.017 0.000 0.778 420 P CB 1.371 33.082 31.700 0.018 0.000 0.895 421 A N 3.602 126.434 122.820 0.020 0.000 2.351 421 A HA 0.401 4.717 4.320 -0.007 0.000 0.257 421 A C 0.739 178.336 177.584 0.021 0.000 1.087 421 A CA -0.352 51.698 52.037 0.023 0.000 0.798 421 A CB -0.227 18.788 19.000 0.024 0.000 1.033 421 A HN 0.650 nan 8.150 nan 0.000 0.488 422 S N 0.550 116.261 115.700 0.020 0.000 2.549 422 S HA 0.259 4.725 4.470 -0.007 0.000 0.286 422 S C 0.669 175.278 174.600 0.015 0.000 1.314 422 S CA -0.013 58.197 58.200 0.016 0.000 1.062 422 S CB 0.788 63.994 63.200 0.010 0.000 0.865 422 S HN 1.785 nan 8.310 nan 0.000 0.498 423 V N -0.836 119.086 119.914 0.014 0.000 3.528 423 V HA 0.736 4.853 4.120 -0.007 0.000 0.294 423 V C 0.478 176.579 176.094 0.011 0.000 1.404 423 V CA 0.346 62.654 62.300 0.014 0.000 1.065 423 V CB -1.059 30.772 31.823 0.014 0.000 0.904 423 V HN 1.209 nan 8.190 nan 0.000 0.435 424 A N 0.000 122.826 122.820 0.010 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.010 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486