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 3iuh_1_C 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 HMIDQSHNVT 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 0.000 175.828 175.800 0.047 0.000 0.967 4 F CA 0.000 58.013 58.000 0.021 0.000 1.383 4 F CB 0.000 39.008 39.000 0.013 0.000 1.145 5 R N 1.744 122.273 120.500 0.047 0.000 2.091 5 R HA -0.006 4.330 4.340 -0.005 0.000 0.238 5 R C 0.641 177.018 176.300 0.128 0.000 1.136 5 R CA 1.459 57.625 56.100 0.111 0.000 0.959 5 R CB -0.000 30.308 30.300 0.013 0.000 0.856 5 R HN 0.596 nan 8.270 nan 0.000 0.437 6 I N 0.976 121.571 120.570 0.042 0.000 2.377 6 I HA 0.256 4.423 4.170 -0.005 0.000 0.293 6 I C 0.276 176.416 176.117 0.039 0.000 0.987 6 I CA -1.702 59.629 61.300 0.051 0.000 1.185 6 I CB 1.091 39.099 38.000 0.013 0.000 1.341 6 I HN -0.056 nan 8.210 nan 0.000 0.455 7 A N 5.743 128.589 122.820 0.043 0.000 2.520 7 A HA 0.072 4.389 4.320 -0.005 0.000 0.245 7 A C 1.235 178.828 177.584 0.016 0.000 1.072 7 A CA 0.041 52.094 52.037 0.027 0.000 0.761 7 A CB 0.096 19.110 19.000 0.024 0.000 1.004 7 A HN 0.838 nan 8.150 nan 0.000 0.499 8 Q N 1.112 120.918 119.800 0.011 0.000 2.135 8 Q HA -0.248 4.089 4.340 -0.005 0.000 0.204 8 Q C 1.297 177.299 176.000 0.004 0.000 0.981 8 Q CA 2.020 57.827 55.803 0.005 0.000 0.856 8 Q CB -0.193 28.546 28.738 0.003 0.000 0.902 8 Q HN 1.034 nan 8.270 nan 0.000 0.425 9 D N -0.366 120.037 120.400 0.005 0.000 2.178 9 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 9 D C 1.657 177.959 176.300 0.003 0.000 0.980 9 D CA 0.916 54.918 54.000 0.003 0.000 0.842 9 D CB -0.335 40.466 40.800 0.003 0.000 0.948 9 D HN 0.052 nan 8.370 nan 0.000 0.472 10 V N 0.401 120.319 119.914 0.006 0.000 2.323 10 V HA -0.181 3.936 4.120 -0.005 0.000 0.244 10 V C 2.662 178.760 176.094 0.006 0.000 1.041 10 V CA 1.124 63.428 62.300 0.007 0.000 1.025 10 V CB -0.311 31.519 31.823 0.010 0.000 0.656 10 V HN 0.187 nan 8.190 nan 0.000 0.451 11 V N 0.469 120.387 119.914 0.007 0.000 2.295 11 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 11 V C 2.723 178.817 176.094 -0.000 0.000 1.049 11 V CA 2.081 64.384 62.300 0.004 0.000 1.024 11 V CB -1.144 30.680 31.823 0.002 0.000 0.648 11 V HN 0.549 nan 8.190 nan 0.000 0.447 12 A N 0.067 122.886 122.820 -0.001 0.000 1.877 12 A HA -0.261 4.056 4.320 -0.005 0.000 0.216 12 A C 2.417 179.998 177.584 -0.004 0.000 1.186 12 A CA 2.127 54.162 52.037 -0.004 0.000 0.620 12 A CB -0.597 18.401 19.000 -0.004 0.000 0.822 12 A HN 0.486 nan 8.150 nan 0.000 0.443 13 R N -0.544 119.955 120.500 -0.002 0.000 2.083 13 R HA -0.161 4.175 4.340 -0.005 0.000 0.237 13 R C 1.823 178.122 176.300 -0.002 0.000 1.137 13 R CA 1.738 57.837 56.100 -0.002 0.000 0.951 13 R CB -0.229 30.071 30.300 -0.001 0.000 0.851 13 R HN 0.417 nan 8.270 nan 0.000 0.434 14 E N 0.345 120.546 120.200 0.000 0.000 2.204 14 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 14 E C 1.503 178.102 176.600 -0.002 0.000 0.989 14 E CA 0.976 57.377 56.400 0.002 0.000 0.824 14 E CB -0.304 29.400 29.700 0.007 0.000 0.756 14 E HN 0.537 nan 8.360 nan 0.000 0.477 15 N N 0.630 119.327 118.700 -0.005 0.000 2.135 15 N HA -0.109 4.627 4.740 -0.005 0.000 0.186 15 N C 1.293 176.796 175.510 -0.011 0.000 1.027 15 N CA 0.772 53.816 53.050 -0.010 0.000 0.849 15 N CB 0.106 38.584 38.487 -0.014 0.000 1.002 15 N HN 0.074 nan 8.380 nan 0.000 0.425 16 D N 0.901 121.295 120.400 -0.010 0.000 2.149 16 D HA -0.178 4.459 4.640 -0.005 0.000 0.198 16 D C 1.830 178.126 176.300 -0.007 0.000 0.990 16 D CA 0.827 54.821 54.000 -0.009 0.000 0.839 16 D CB -0.170 40.626 40.800 -0.007 0.000 0.948 16 D HN 0.249 nan 8.370 nan 0.000 0.460 17 R N 0.783 121.279 120.500 -0.005 0.000 2.152 17 R HA -0.062 4.275 4.340 -0.005 0.000 0.232 17 R C 1.592 177.889 176.300 -0.004 0.000 1.117 17 R CA 1.057 57.155 56.100 -0.004 0.000 0.981 17 R CB 0.192 30.491 30.300 -0.002 0.000 0.870 17 R HN 0.099 nan 8.270 nan 0.000 0.451 18 R N -1.137 119.360 120.500 -0.005 0.000 2.397 18 R HA 0.248 4.585 4.340 -0.005 0.000 0.241 18 R C 1.842 178.136 176.300 -0.009 0.000 0.914 18 R CA 0.382 56.479 56.100 -0.006 0.000 1.071 18 R CB 0.515 30.812 30.300 -0.005 0.000 1.116 18 R HN 0.113 nan 8.270 nan 0.000 0.524 19 A N 1.176 123.989 122.820 -0.012 0.000 1.892 19 A HA -0.272 4.045 4.320 -0.005 0.000 0.218 19 A C 2.173 179.750 177.584 -0.011 0.000 1.188 19 A CA 2.268 54.294 52.037 -0.017 0.000 0.631 19 A CB -0.727 18.262 19.000 -0.018 0.000 0.822 19 A HN 0.287 nan 8.150 nan 0.000 0.447 20 S N -0.628 115.069 115.700 -0.006 0.000 2.351 20 S HA -0.106 4.361 4.470 -0.005 0.000 0.220 20 S C 2.234 176.836 174.600 0.004 0.000 1.035 20 S CA 1.941 60.141 58.200 -0.001 0.000 1.031 20 S CB -0.613 62.586 63.200 -0.001 0.000 0.928 20 S HN 0.950 nan 8.310 nan 0.000 0.433 21 A N 1.389 124.211 122.820 0.003 0.000 1.908 21 A HA -0.051 4.266 4.320 -0.005 0.000 0.218 21 A C 2.184 179.777 177.584 0.016 0.000 1.181 21 A CA 1.795 53.836 52.037 0.007 0.000 0.627 21 A CB -0.995 18.007 19.000 0.003 0.000 0.818 21 A HN 0.586 nan 8.150 nan 0.000 0.445 22 L N 0.187 121.418 121.223 0.012 0.000 2.012 22 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 22 L C 2.321 179.223 176.870 0.053 0.000 1.073 22 L CA 2.820 57.673 54.840 0.023 0.000 0.748 22 L CB -0.695 41.358 42.059 -0.009 0.000 0.891 22 L HN 0.500 nan 8.230 nan 0.000 0.431 23 K N -0.871 119.548 120.400 0.032 0.000 2.044 23 K HA -0.227 4.089 4.320 -0.005 0.000 0.210 23 K C 1.959 178.608 176.600 0.082 0.000 1.049 23 K CA 1.750 58.071 56.287 0.056 0.000 0.927 23 K CB -0.139 32.376 32.500 0.025 0.000 0.713 23 K HN 0.372 nan 8.250 nan 0.000 0.443 24 E N 1.276 121.505 120.200 0.048 0.000 2.023 24 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 24 E C 1.883 178.507 176.600 0.040 0.000 1.003 24 E CA 1.474 57.895 56.400 0.035 0.000 0.809 24 E CB -0.435 29.276 29.700 0.018 0.000 0.755 24 E HN 0.464 nan 8.360 nan 0.000 0.449 25 D N -0.232 120.195 120.400 0.046 0.000 2.117 25 D HA -0.156 4.480 4.640 -0.005 0.000 0.197 25 D C 1.981 178.314 176.300 0.055 0.000 0.987 25 D CA 0.785 54.806 54.000 0.036 0.000 0.829 25 D CB -0.464 40.356 40.800 0.033 0.000 0.961 25 D HN 0.196 nan 8.370 nan 0.000 0.460 26 Y N 2.037 122.322 120.300 -0.024 0.000 2.145 26 Y HA -0.180 4.367 4.550 -0.006 0.000 0.286 26 Y C 2.163 178.049 175.900 -0.023 0.000 1.145 26 Y CA 1.648 59.734 58.100 -0.024 0.000 1.148 26 Y CB -0.010 38.438 38.460 -0.020 0.000 0.981 26 Y HN -0.021 nan 8.280 nan 0.000 0.507 27 E N -0.378 119.869 120.200 0.079 0.000 2.106 27 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 27 E C 2.356 178.920 176.600 -0.061 0.000 0.984 27 E CA 0.831 57.231 56.400 0.000 0.000 0.806 27 E CB -0.310 29.418 29.700 0.046 0.000 0.750 27 E HN 0.551 nan 8.360 nan 0.000 0.458 28 A N 1.450 124.243 122.820 -0.044 0.000 1.877 28 A HA -0.171 4.145 4.320 -0.005 0.000 0.216 28 A C 2.185 179.714 177.584 -0.092 0.000 1.186 28 A CA 1.081 53.086 52.037 -0.055 0.000 0.620 28 A CB -0.524 18.454 19.000 -0.037 0.000 0.822 28 A HN 0.215 nan 8.150 nan 0.000 0.443 29 L N 0.133 121.279 121.223 -0.128 0.000 2.056 29 L HA 0.022 4.359 4.340 -0.005 0.000 0.207 29 L C 2.401 179.144 176.870 -0.210 0.000 1.078 29 L CA 2.289 57.029 54.840 -0.166 0.000 0.749 29 L CB -1.144 40.801 42.059 -0.190 0.000 0.901 29 L HN 0.301 nan 8.230 nan 0.000 0.433 30 G N -1.095 107.526 108.800 -0.298 0.000 2.450 30 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.220 30 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.220 30 G C 1.566 176.376 174.900 -0.152 0.000 1.130 30 G CA 0.864 45.798 45.100 -0.275 0.000 0.760 30 G HN 0.639 nan 8.290 nan 0.000 0.557 31 A N 1.311 124.061 122.820 -0.118 0.000 1.855 31 A HA -0.102 4.214 4.320 -0.005 0.000 0.215 31 A C 2.250 179.791 177.584 -0.072 0.000 1.191 31 A CA 1.863 53.854 52.037 -0.077 0.000 0.613 31 A CB -0.653 18.312 19.000 -0.059 0.000 0.829 31 A HN 0.425 nan 8.150 nan 0.000 0.442 32 N N 0.573 119.226 118.700 -0.079 0.000 2.104 32 N HA -0.143 4.594 4.740 -0.005 0.000 0.190 32 N C 1.715 177.183 175.510 -0.071 0.000 1.024 32 N CA 1.778 54.786 53.050 -0.070 0.000 0.853 32 N CB -0.351 38.092 38.487 -0.075 0.000 1.008 32 N HN 0.506 nan 8.380 nan 0.000 0.424 33 L N 0.572 121.741 121.223 -0.090 0.000 2.093 33 L HA -0.076 4.261 4.340 -0.005 0.000 0.208 33 L C 2.721 179.551 176.870 -0.067 0.000 1.085 33 L CA 1.087 55.877 54.840 -0.085 0.000 0.755 33 L CB -0.544 41.449 42.059 -0.111 0.000 0.904 33 L HN 0.174 nan 8.230 nan 0.000 0.435 34 A N 0.269 123.049 122.820 -0.067 0.000 1.902 34 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 34 A C 2.348 179.908 177.584 -0.039 0.000 1.181 34 A CA 1.372 53.379 52.037 -0.050 0.000 0.623 34 A CB -0.461 18.510 19.000 -0.048 0.000 0.818 34 A HN 0.325 nan 8.150 nan 0.000 0.443 35 R N -0.908 119.568 120.500 -0.040 0.000 2.193 35 R HA -0.004 4.333 4.340 -0.005 0.000 0.229 35 R C 1.689 177.972 176.300 -0.028 0.000 1.110 35 R CA 0.987 57.068 56.100 -0.032 0.000 0.988 35 R CB -0.156 30.125 30.300 -0.032 0.000 0.871 35 R HN 0.414 nan 8.270 nan 0.000 0.458 36 R N -0.357 120.124 120.500 -0.033 0.000 2.317 36 R HA 0.072 4.409 4.340 -0.005 0.000 0.208 36 R C 0.598 176.883 176.300 -0.025 0.000 0.914 36 R CA 0.497 56.581 56.100 -0.027 0.000 1.060 36 R CB 0.798 31.079 30.300 -0.032 0.000 1.015 36 R HN 0.346 nan 8.270 nan 0.000 0.498 37 G N 0.967 109.751 108.800 -0.027 0.000 2.147 37 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.244 37 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.244 37 G C -0.108 174.776 174.900 -0.028 0.000 1.005 37 G CA 0.108 45.194 45.100 -0.024 0.000 0.713 37 G HN 0.148 nan 8.290 nan 0.000 0.515 38 V N 0.358 120.251 119.914 -0.036 0.000 2.495 38 V HA 0.551 4.668 4.120 -0.005 0.000 0.298 38 V C -0.279 175.786 176.094 -0.049 0.000 1.031 38 V CA -0.610 61.665 62.300 -0.041 0.000 0.871 38 V CB 1.999 33.793 31.823 -0.049 0.000 0.988 38 V HN 0.346 nan 8.190 nan 0.000 0.432 39 D N 3.426 123.801 120.400 -0.041 0.000 2.380 39 D HA 0.213 4.850 4.640 -0.005 0.000 0.230 39 D C 1.020 177.292 176.300 -0.047 0.000 1.154 39 D CA -0.202 53.774 54.000 -0.039 0.000 0.859 39 D CB 1.056 41.843 40.800 -0.020 0.000 1.045 39 D HN 0.521 nan 8.370 nan 0.000 0.495 40 I N 3.195 123.717 120.570 -0.080 0.000 2.236 40 I HA -0.275 3.892 4.170 -0.005 0.000 0.249 40 I C 1.436 177.541 176.117 -0.020 0.000 1.102 40 I CA 1.330 62.565 61.300 -0.108 0.000 1.365 40 I CB 0.308 38.148 38.000 -0.267 0.000 1.051 40 I HN 0.423 nan 8.210 nan 0.000 0.420 41 E N 0.892 121.103 120.200 0.020 0.000 2.153 41 E HA -0.199 4.147 4.350 -0.005 0.000 0.194 41 E C 2.194 178.822 176.600 0.047 0.000 0.988 41 E CA 1.281 57.724 56.400 0.071 0.000 0.811 41 E CB -0.353 29.386 29.700 0.064 0.000 0.746 41 E HN 0.673 nan 8.360 nan 0.000 0.466 42 A N 0.760 123.592 122.820 0.019 0.000 1.969 42 A HA -0.101 4.216 4.320 -0.005 0.000 0.218 42 A C 2.557 180.147 177.584 0.009 0.000 1.169 42 A CA 1.192 53.237 52.037 0.014 0.000 0.635 42 A CB -0.381 18.618 19.000 -0.001 0.000 0.810 42 A HN 0.133 nan 8.150 nan 0.000 0.445 43 V N -0.655 119.256 119.914 -0.006 0.000 2.255 43 V HA -0.186 3.931 4.120 -0.005 0.000 0.243 43 V C 2.684 178.789 176.094 0.019 0.000 1.038 43 V CA 2.370 64.653 62.300 -0.027 0.000 1.008 43 V CB -1.442 30.346 31.823 -0.058 0.000 0.645 43 V HN 0.540 nan 8.190 nan 0.000 0.449 44 T N 0.794 115.383 114.554 0.058 0.000 2.737 44 T HA -0.235 4.112 4.350 -0.005 0.000 0.269 44 T C 2.048 176.794 174.700 0.075 0.000 1.040 44 T CA 1.783 63.939 62.100 0.093 0.000 1.142 44 T CB -0.510 68.457 68.868 0.166 0.000 0.861 44 T HN 0.567 nan 8.240 nan 0.000 0.456 45 A N 1.600 124.460 122.820 0.066 0.000 1.908 45 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 45 A C 2.268 179.892 177.584 0.068 0.000 1.181 45 A CA 1.649 53.721 52.037 0.059 0.000 0.627 45 A CB -0.380 18.651 19.000 0.051 0.000 0.818 45 A HN 0.494 nan 8.150 nan 0.000 0.445 46 K N -0.695 119.758 120.400 0.089 0.000 2.116 46 K HA 0.055 4.371 4.320 -0.005 0.000 0.203 46 K C 1.820 178.560 176.600 0.234 0.000 1.052 46 K CA 0.990 57.372 56.287 0.157 0.000 0.952 46 K CB -0.207 32.404 32.500 0.185 0.000 0.729 46 K HN 0.278 nan 8.250 nan 0.000 0.446 47 V N 2.970 123.004 119.914 0.202 0.000 2.343 47 V HA -0.247 3.869 4.120 -0.005 0.000 0.247 47 V C 2.168 178.319 176.094 0.095 0.000 1.051 47 V CA 2.093 64.516 62.300 0.205 0.000 1.036 47 V CB -0.601 31.290 31.823 0.113 0.000 0.654 47 V HN 0.463 nan 8.190 nan 0.000 0.451 48 E N -0.187 120.047 120.200 0.057 0.000 2.409 48 E HA -0.165 4.182 4.350 -0.005 0.000 0.198 48 E C 1.415 177.978 176.600 -0.062 0.000 1.024 48 E CA 0.646 57.068 56.400 0.035 0.000 0.861 48 E CB -0.092 29.640 29.700 0.053 0.000 0.788 48 E HN 0.402 nan 8.360 nan 0.000 0.521 49 K N 0.409 120.697 120.400 -0.188 0.000 2.373 49 K HA 0.146 4.463 4.320 -0.005 0.000 0.202 49 K C -0.543 175.445 176.600 -1.020 0.000 1.025 49 K CA -0.274 55.685 56.287 -0.546 0.000 1.115 49 K CB 0.173 32.546 32.500 -0.212 0.000 0.858 49 K HN 0.100 nan 8.250 nan 0.000 0.525 50 F N 1.688 121.166 119.950 -0.786 0.000 2.404 50 F HA 0.313 4.837 4.527 -0.005 0.000 0.358 50 F C -0.608 174.830 175.800 -0.602 0.000 1.120 50 F CA -0.955 56.617 58.000 -0.714 0.000 1.144 50 F CB 0.242 38.831 39.000 -0.685 0.000 1.133 50 F HN -0.221 nan 8.300 nan 0.000 0.495 51 F N 4.971 124.509 119.950 -0.686 0.000 2.538 51 F HA 0.712 5.235 4.527 -0.006 0.000 0.325 51 F C -0.522 174.977 175.800 -0.501 0.000 1.066 51 F CA -1.503 56.243 58.000 -0.425 0.000 0.946 51 F CB 1.557 40.404 39.000 -0.255 0.000 1.199 51 F HN 0.193 nan 8.300 nan 0.000 0.473 52 V N 1.577 121.488 119.914 -0.004 0.000 2.733 52 V HA 0.832 4.949 4.120 -0.005 0.000 0.306 52 V C -0.643 175.475 176.094 0.040 0.000 1.084 52 V CA -0.840 61.485 62.300 0.042 0.000 0.905 52 V CB 1.434 33.328 31.823 0.118 0.000 1.010 52 V HN 1.084 nan 8.190 nan 0.000 0.424 53 A N 5.575 128.420 122.820 0.041 0.000 2.445 53 A HA 0.615 4.932 4.320 -0.005 0.000 0.242 53 A C -0.244 177.315 177.584 -0.042 0.000 1.075 53 A CA 0.000 52.032 52.037 -0.008 0.000 0.777 53 A CB 0.627 19.632 19.000 0.009 0.000 1.013 53 A HN 1.143 nan 8.150 nan 0.000 0.493 54 V N 4.698 124.562 119.914 -0.083 0.000 2.483 54 V HA 0.420 4.536 4.120 -0.005 0.000 0.295 54 V C -2.041 173.915 176.094 -0.229 0.000 1.035 54 V CA -1.474 60.745 62.300 -0.136 0.000 0.896 54 V CB 1.833 33.588 31.823 -0.114 0.000 0.986 54 V HN 0.873 nan 8.190 nan 0.000 0.447 55 P HA 0.144 nan 4.420 nan 0.000 0.281 55 P C 0.727 177.692 177.300 -0.558 0.000 1.252 55 P CA -0.145 62.413 63.100 -0.903 0.000 0.778 55 P CB 1.436 32.043 31.700 -1.822 0.000 0.895 56 S N 2.770 118.364 115.700 -0.176 0.000 2.400 56 S HA -0.181 4.286 4.470 -0.005 0.000 0.232 56 S C 1.471 176.177 174.600 0.177 0.000 1.025 56 S CA 0.784 59.049 58.200 0.109 0.000 0.993 56 S CB -1.385 62.002 63.200 0.312 0.000 0.808 56 S HN 0.713 nan 8.310 nan 0.000 0.478 57 W N 1.579 123.015 121.300 0.227 0.000 3.180 57 W HA 0.588 5.245 4.660 -0.005 0.000 0.254 57 W C 1.719 178.310 176.519 0.120 0.000 1.318 57 W CA -0.331 57.113 57.345 0.165 0.000 1.608 57 W CB -0.660 28.964 29.460 0.273 0.000 1.124 57 W HN 0.176 nan 8.180 nan 0.000 0.694 58 G N 1.496 110.150 108.800 -0.244 0.000 2.511 58 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.217 58 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.217 58 G C 1.261 176.224 174.900 0.105 0.000 1.133 58 G CA 1.242 46.294 45.100 -0.079 0.000 0.792 58 G HN 0.428 nan 8.290 nan 0.000 0.539 59 V N -1.285 118.655 119.914 0.043 0.000 3.380 59 V HA 0.393 4.510 4.120 -0.005 0.000 0.268 59 V C 1.228 177.374 176.094 0.085 0.000 1.168 59 V CA 0.161 62.487 62.300 0.044 0.000 1.156 59 V CB -0.697 31.145 31.823 0.032 0.000 0.785 59 V HN 0.217 nan 8.190 nan 0.000 0.487 60 G N -0.042 108.823 108.800 0.108 0.000 2.412 60 G HA2 0.486 4.442 3.960 -0.005 0.000 0.318 60 G HA3 0.486 4.442 3.960 -0.005 0.000 0.318 60 G C -0.285 174.688 174.900 0.121 0.000 1.146 60 G CA -0.370 44.787 45.100 0.094 0.000 0.882 60 G HN 0.187 nan 8.290 nan 0.000 0.501 61 T N 0.880 115.499 114.554 0.107 0.000 2.902 61 T HA 0.423 4.770 4.350 -0.005 0.000 0.301 61 T C 1.055 175.817 174.700 0.104 0.000 1.012 61 T CA 0.606 62.782 62.100 0.127 0.000 1.151 61 T CB 1.025 69.966 68.868 0.121 0.000 0.946 61 T HN 0.706 nan 8.240 nan 0.000 0.542 62 G N 1.071 109.940 108.800 0.116 0.000 2.537 62 G HA2 0.723 4.680 3.960 -0.005 0.000 0.297 62 G HA3 0.723 4.680 3.960 -0.005 0.000 0.297 62 G C -0.014 174.938 174.900 0.087 0.000 1.310 62 G CA -0.308 44.840 45.100 0.080 0.000 1.027 62 G HN 0.987 nan 8.290 nan 0.000 0.505 63 G N -2.035 106.805 108.800 0.068 0.000 2.663 63 G HA2 0.713 4.669 3.960 -0.005 0.000 0.299 63 G HA3 0.713 4.669 3.960 -0.005 0.000 0.299 63 G C -0.526 174.420 174.900 0.076 0.000 1.372 63 G CA 0.393 45.539 45.100 0.078 0.000 0.781 63 G HN 1.184 nan 8.290 nan 0.000 0.491 64 T N -3.074 111.533 114.554 0.087 0.000 2.883 64 T HA 0.470 4.817 4.350 -0.005 0.000 0.284 64 T C 1.382 176.084 174.700 0.003 0.000 1.041 64 T CA -0.153 61.998 62.100 0.085 0.000 1.007 64 T CB 1.782 70.766 68.868 0.195 0.000 1.220 64 T HN 0.824 nan 8.240 nan 0.000 0.552 65 R N -0.534 119.900 120.500 -0.110 0.000 2.237 65 R HA 0.088 4.425 4.340 -0.005 0.000 0.219 65 R C 1.090 177.190 176.300 -0.333 0.000 1.080 65 R CA 1.149 57.096 56.100 -0.255 0.000 0.995 65 R CB -0.708 29.361 30.300 -0.385 0.000 0.875 65 R HN 0.504 nan 8.270 nan 0.000 0.462 66 F N 0.901 120.862 119.950 0.019 0.000 2.473 66 F HA 0.388 4.912 4.527 -0.005 0.000 0.294 66 F C 1.096 176.871 175.800 -0.043 0.000 1.103 66 F CA 0.543 58.548 58.000 0.008 0.000 1.442 66 F CB 0.368 39.391 39.000 0.039 0.000 1.097 66 F HN 0.234 nan 8.300 nan 0.000 0.547 67 A N -0.370 122.494 122.820 0.072 0.000 2.522 67 A HA 0.620 4.937 4.320 -0.005 0.000 0.294 67 A C -1.224 176.222 177.584 -0.229 0.000 1.001 67 A CA -0.892 51.035 52.037 -0.184 0.000 0.642 67 A CB 0.902 19.643 19.000 -0.431 0.000 1.326 67 A HN 0.051 nan 8.150 nan 0.000 0.435 68 R N 0.404 120.664 120.500 -0.401 0.000 2.514 68 R HA 0.653 4.990 4.340 -0.005 0.000 0.296 68 R C -2.121 173.975 176.300 -0.340 0.000 1.012 68 R CA -0.459 55.513 56.100 -0.213 0.000 0.897 68 R CB 0.808 31.051 30.300 -0.095 0.000 1.184 68 R HN 0.577 nan 8.270 nan 0.000 0.440 69 F N 6.039 126.019 119.950 0.051 0.000 2.310 69 F HA 0.343 4.867 4.527 -0.004 0.000 0.365 69 F C -1.493 174.335 175.800 0.046 0.000 1.080 69 F CA -1.967 56.061 58.000 0.046 0.000 1.187 69 F CB 0.981 40.010 39.000 0.048 0.000 1.465 69 F HN 0.296 nan 8.300 nan 0.000 0.496 70 P HA 0.141 nan 4.420 nan 0.000 0.268 70 P C 0.303 177.675 177.300 0.121 0.000 1.208 70 P CA 0.070 63.239 63.100 0.114 0.000 0.777 70 P CB 1.280 33.020 31.700 0.067 0.000 0.875 71 G N 0.995 109.856 108.800 0.103 0.000 2.583 71 G HA2 0.552 4.509 3.960 -0.005 0.000 0.280 71 G HA3 0.552 4.509 3.960 -0.005 0.000 0.280 71 G C -0.331 174.613 174.900 0.073 0.000 1.376 71 G CA -0.429 44.726 45.100 0.092 0.000 1.043 71 G HN 0.669 nan 8.290 nan 0.000 0.538 72 T N -3.429 111.163 114.554 0.063 0.000 2.913 72 T HA 0.456 4.802 4.350 -0.005 0.000 0.287 72 T C 1.202 175.930 174.700 0.046 0.000 1.008 72 T CA 0.732 62.859 62.100 0.046 0.000 1.067 72 T CB 1.094 69.981 68.868 0.031 0.000 0.996 72 T HN 2.193 nan 8.240 nan 0.000 0.513 73 G N 1.339 110.156 108.800 0.029 0.000 2.273 73 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.280 73 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.280 73 G C -0.058 174.871 174.900 0.049 0.000 1.047 73 G CA -0.141 44.973 45.100 0.022 0.000 0.869 73 G HN 0.896 nan 8.290 nan 0.000 0.502 74 E N 0.928 121.159 120.200 0.052 0.000 2.415 74 E HA 0.143 4.490 4.350 -0.005 0.000 0.263 74 E C -1.781 174.854 176.600 0.059 0.000 0.995 74 E CA -1.126 55.310 56.400 0.059 0.000 0.915 74 E CB 0.832 30.561 29.700 0.048 0.000 0.951 74 E HN 0.362 nan 8.360 nan 0.000 0.449 75 P HA 0.193 nan 4.420 nan 0.000 0.276 75 P C -0.553 176.785 177.300 0.063 0.000 1.243 75 P CA -0.357 62.791 63.100 0.081 0.000 0.768 75 P CB 0.635 32.395 31.700 0.100 0.000 0.856 76 R N 2.285 122.826 120.500 0.067 0.000 2.310 76 R HA 0.691 5.028 4.340 -0.005 0.000 0.324 76 R C 0.430 176.775 176.300 0.075 0.000 0.955 76 R CA 0.144 56.277 56.100 0.055 0.000 0.830 76 R CB 0.830 31.161 30.300 0.051 0.000 1.154 76 R HN 0.871 nan 8.270 nan 0.000 0.458 77 G N 1.985 110.818 108.800 0.055 0.000 2.730 77 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.686 77 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.686 77 G C 0.283 175.194 174.900 0.017 0.000 1.343 77 G CA -0.363 44.764 45.100 0.045 0.000 0.826 77 G HN 0.552 nan 8.290 nan 0.000 0.582 78 I N 0.440 120.949 120.570 -0.102 0.000 2.454 78 I HA 0.086 4.253 4.170 -0.005 0.000 0.254 78 I C 2.376 178.423 176.117 -0.115 0.000 1.156 78 I CA 1.538 62.760 61.300 -0.131 0.000 1.433 78 I CB -0.459 37.392 38.000 -0.248 0.000 1.082 78 I HN 0.504 nan 8.210 nan 0.000 0.432 79 F N 0.579 120.599 119.950 0.116 0.000 2.146 79 F HA -0.141 4.383 4.527 -0.006 0.000 0.298 79 F C 2.331 178.192 175.800 0.103 0.000 1.096 79 F CA 1.305 59.369 58.000 0.107 0.000 1.275 79 F CB -1.173 37.879 39.000 0.087 0.000 1.008 79 F HN 0.087 nan 8.300 nan 0.000 0.480 80 D N 0.266 120.817 120.400 0.251 0.000 2.144 80 D HA -0.123 4.514 4.640 -0.005 0.000 0.199 80 D C 2.122 178.519 176.300 0.162 0.000 0.984 80 D CA 1.153 55.262 54.000 0.183 0.000 0.834 80 D CB -0.212 40.671 40.800 0.139 0.000 0.955 80 D HN 0.223 nan 8.370 nan 0.000 0.465 81 K N 0.011 120.494 120.400 0.137 0.000 2.057 81 K HA -0.020 4.297 4.320 -0.005 0.000 0.206 81 K C 2.268 178.940 176.600 0.120 0.000 1.050 81 K CA 0.550 56.909 56.287 0.121 0.000 0.935 81 K CB -0.077 32.493 32.500 0.117 0.000 0.715 81 K HN 0.150 nan 8.250 nan 0.000 0.439 82 L N 1.122 122.430 121.223 0.143 0.000 2.046 82 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 82 L C 1.843 178.782 176.870 0.114 0.000 1.077 82 L CA 1.043 55.965 54.840 0.136 0.000 0.747 82 L CB -0.482 41.696 42.059 0.199 0.000 0.896 82 L HN 0.159 nan 8.230 nan 0.000 0.432 83 D N 0.127 120.620 120.400 0.155 0.000 2.149 83 D HA -0.185 4.451 4.640 -0.005 0.000 0.198 83 D C 1.766 178.157 176.300 0.152 0.000 0.990 83 D CA 1.254 55.351 54.000 0.161 0.000 0.839 83 D CB -0.139 40.782 40.800 0.201 0.000 0.948 83 D HN 0.315 nan 8.370 nan 0.000 0.460 84 D N -0.704 119.787 120.400 0.151 0.000 2.162 84 D HA -0.043 4.594 4.640 -0.005 0.000 0.203 84 D C 2.135 178.425 176.300 -0.017 0.000 0.967 84 D CA 0.343 54.409 54.000 0.110 0.000 0.840 84 D CB -0.481 40.407 40.800 0.148 0.000 0.972 84 D HN 0.210 nan 8.370 nan 0.000 0.482 85 C N 1.164 120.461 119.300 -0.004 0.000 2.422 85 C HA 0.009 4.466 4.460 -0.005 0.000 0.279 85 C C 2.842 177.786 174.990 -0.077 0.000 1.305 85 C CA 0.645 59.634 59.018 -0.050 0.000 1.757 85 C CB -0.950 26.773 27.740 -0.029 0.000 1.962 85 C HN 0.346 nan 8.230 nan 0.000 0.499 86 A N 0.322 123.109 122.820 -0.055 0.000 1.972 86 A HA -0.092 4.224 4.320 -0.005 0.000 0.219 86 A C 2.254 179.773 177.584 -0.110 0.000 1.169 86 A CA 2.002 53.996 52.037 -0.071 0.000 0.635 86 A CB -0.591 18.391 19.000 -0.029 0.000 0.810 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 V N 0.326 120.141 119.914 -0.165 0.000 2.295 87 V HA -0.279 3.837 4.120 -0.005 0.000 0.246 87 V C 2.411 178.394 176.094 -0.185 0.000 1.049 87 V CA 2.058 64.213 62.300 -0.242 0.000 1.024 87 V CB -0.723 30.826 31.823 -0.456 0.000 0.648 87 V HN 0.597 nan 8.190 nan 0.000 0.447 88 I N 0.071 120.532 120.570 -0.181 0.000 2.208 88 I HA -0.312 3.854 4.170 -0.005 0.000 0.245 88 I C 2.649 178.698 176.117 -0.114 0.000 1.097 88 I CA 1.936 63.140 61.300 -0.160 0.000 1.363 88 I CB -0.444 37.466 38.000 -0.150 0.000 1.051 88 I HN 0.367 nan 8.210 nan 0.000 0.413 89 Q N 1.204 120.938 119.800 -0.109 0.000 2.046 89 Q HA -0.252 4.085 4.340 -0.005 0.000 0.200 89 Q C 2.156 178.107 176.000 -0.081 0.000 0.975 89 Q CA 1.764 57.508 55.803 -0.099 0.000 0.836 89 Q CB -0.418 28.246 28.738 -0.123 0.000 0.896 89 Q HN 0.469 nan 8.270 nan 0.000 0.428 90 Q N -0.556 119.195 119.800 -0.082 0.000 2.096 90 Q HA -0.148 4.189 4.340 -0.005 0.000 0.204 90 Q C 1.953 177.925 176.000 -0.046 0.000 0.982 90 Q CA 1.709 57.475 55.803 -0.062 0.000 0.850 90 Q CB -0.068 28.633 28.738 -0.061 0.000 0.901 90 Q HN 0.519 nan 8.270 nan 0.000 0.422 91 L N -0.551 120.640 121.223 -0.054 0.000 2.209 91 L HA -0.048 4.289 4.340 -0.005 0.000 0.207 91 L C 2.487 179.340 176.870 -0.029 0.000 1.094 91 L CA 1.460 56.278 54.840 -0.037 0.000 0.790 91 L CB -0.240 41.794 42.059 -0.041 0.000 0.932 91 L HN 0.373 nan 8.230 nan 0.000 0.447 92 T N -5.127 109.408 114.554 -0.033 0.000 3.000 92 T HA 0.068 4.414 4.350 -0.005 0.000 0.248 92 T C 1.182 175.897 174.700 0.024 0.000 1.034 92 T CA -0.341 61.754 62.100 -0.009 0.000 1.060 92 T CB 0.282 69.140 68.868 -0.017 0.000 0.983 92 T HN 0.096 nan 8.240 nan 0.000 0.482 93 R N 0.330 120.837 120.500 0.012 0.000 3.953 93 R HA -0.163 4.174 4.340 -0.005 0.000 0.340 93 R C 0.998 177.388 176.300 0.149 0.000 1.195 93 R CA 0.946 57.071 56.100 0.043 0.000 0.929 93 R CB -2.424 27.918 30.300 0.070 0.000 1.402 93 R HN 0.704 nan 8.270 nan 0.000 0.540 94 A N -0.072 122.825 122.820 0.128 0.000 2.390 94 A HA 0.147 4.463 4.320 -0.005 0.000 0.232 94 A C 0.998 178.675 177.584 0.155 0.000 1.233 94 A CA 0.935 53.116 52.037 0.241 0.000 0.907 94 A CB 0.383 19.475 19.000 0.153 0.000 0.967 94 A HN 0.317 nan 8.150 nan 0.000 0.512 95 T N -2.694 111.862 114.554 0.002 0.000 3.532 95 T HA 0.331 4.678 4.350 -0.005 0.000 0.241 95 T C -1.786 172.814 174.700 -0.167 0.000 1.238 95 T CA -0.977 61.083 62.100 -0.068 0.000 1.405 95 T CB 0.855 69.685 68.868 -0.063 0.000 0.971 95 T HN 0.120 nan 8.240 nan 0.000 0.640 96 P HA 0.002 nan 4.420 nan 0.000 0.226 96 P C -0.202 176.923 177.300 -0.291 0.000 1.153 96 P CA 0.564 63.446 63.100 -0.363 0.000 0.777 96 P CB 0.229 31.548 31.700 -0.636 0.000 0.794 97 N N -0.399 118.163 118.700 -0.230 0.000 2.272 97 N HA 0.337 5.074 4.740 -0.005 0.000 0.305 97 N C -0.922 174.514 175.510 -0.124 0.000 1.103 97 N CA -0.611 52.324 53.050 -0.191 0.000 0.791 97 N CB 2.826 41.230 38.487 -0.137 0.000 1.356 97 N HN -0.252 nan 8.380 nan 0.000 0.486 98 V N 0.587 120.441 119.914 -0.099 0.000 2.628 98 V HA 0.370 4.487 4.120 -0.005 0.000 0.306 98 V C 0.253 176.435 176.094 0.147 0.000 1.045 98 V CA -0.649 61.657 62.300 0.009 0.000 0.905 98 V CB 1.889 33.738 31.823 0.042 0.000 0.997 98 V HN 0.577 nan 8.190 nan 0.000 0.436 99 S N 3.924 119.691 115.700 0.112 0.000 2.457 99 S HA 0.638 5.104 4.470 -0.005 0.000 0.289 99 S C -0.465 174.332 174.600 0.329 0.000 1.163 99 S CA -0.395 57.925 58.200 0.200 0.000 1.078 99 S CB 0.601 63.899 63.200 0.164 0.000 0.987 99 S HN 0.418 nan 8.310 nan 0.000 0.482 100 L N 3.966 125.383 121.223 0.323 0.000 2.379 100 L HA 0.479 4.816 4.340 -0.005 0.000 0.269 100 L C 0.288 177.374 176.870 0.360 0.000 1.084 100 L CA -0.060 54.979 54.840 0.333 0.000 0.802 100 L CB 0.774 42.920 42.059 0.145 0.000 1.175 100 L HN 0.605 nan 8.230 nan 0.000 0.448 101 H N 3.515 122.776 119.070 0.318 0.000 2.658 101 H HA 0.459 5.012 4.556 -0.006 0.000 0.337 101 H C -1.069 174.257 175.328 -0.003 0.000 1.009 101 H CA -0.575 55.532 56.048 0.099 0.000 1.231 101 H CB 1.384 31.168 29.762 0.036 0.000 1.508 101 H HN 0.215 nan 8.280 nan 0.000 0.517 102 I N 6.944 127.543 120.570 0.049 0.000 2.412 102 I HA 0.193 4.359 4.170 -0.005 0.000 0.296 102 I C -1.592 174.541 176.117 0.026 0.000 0.987 102 I CA -2.693 58.635 61.300 0.047 0.000 1.180 102 I CB 1.700 39.691 38.000 -0.015 0.000 1.340 102 I HN 0.450 nan 8.210 nan 0.000 0.455 103 P HA -0.034 nan 4.420 nan 0.000 0.249 103 P C 1.085 178.488 177.300 0.172 0.000 1.229 103 P CA 0.472 63.616 63.100 0.073 0.000 0.788 103 P CB 0.210 31.952 31.700 0.070 0.000 1.072 104 W N 1.831 123.176 121.300 0.075 0.000 2.318 104 W HA -0.103 4.554 4.660 -0.005 0.000 0.313 104 W C 1.019 177.570 176.519 0.052 0.000 1.221 104 W CA 1.091 58.469 57.345 0.055 0.000 1.266 104 W CB -1.701 27.794 29.460 0.059 0.000 1.150 104 W HN 0.106 nan 8.180 nan 0.000 0.496 105 D N -0.226 120.354 120.400 0.300 0.000 2.358 105 D HA 0.018 4.655 4.640 -0.005 0.000 0.224 105 D C 0.383 176.699 176.300 0.027 0.000 1.123 105 D CA 0.100 54.182 54.000 0.137 0.000 0.833 105 D CB -0.294 40.600 40.800 0.157 0.000 0.946 105 D HN 0.063 nan 8.370 nan 0.000 0.505 106 K N 1.252 121.684 120.400 0.054 0.000 2.472 106 K HA 0.277 4.594 4.320 -0.005 0.000 0.280 106 K C -0.458 176.135 176.600 -0.010 0.000 1.028 106 K CA 0.106 56.404 56.287 0.018 0.000 1.045 106 K CB 0.336 32.861 32.500 0.042 0.000 0.902 106 K HN 0.067 nan 8.250 nan 0.000 0.478 107 A N 3.672 126.480 122.820 -0.020 0.000 2.566 107 A HA 0.179 4.496 4.320 -0.005 0.000 0.290 107 A C -1.668 175.940 177.584 0.039 0.000 1.071 107 A CA -0.919 51.127 52.037 0.013 0.000 0.658 107 A CB 0.780 19.733 19.000 -0.078 0.000 1.285 107 A HN 0.818 nan 8.150 nan 0.000 0.427 108 D N 0.949 121.408 120.400 0.098 0.000 2.434 108 D HA 0.343 4.980 4.640 -0.005 0.000 0.252 108 D C -1.483 174.855 176.300 0.064 0.000 1.185 108 D CA -0.716 53.329 54.000 0.075 0.000 0.886 108 D CB 0.925 41.779 40.800 0.091 0.000 1.148 108 D HN 0.123 nan 8.370 nan 0.000 0.483 109 P HA -0.214 nan 4.420 nan 0.000 0.215 109 P C 0.844 178.162 177.300 0.031 0.000 1.157 109 P CA 1.609 64.703 63.100 -0.010 0.000 0.874 109 P CB 0.152 31.840 31.700 -0.019 0.000 0.790 110 K N -0.339 120.090 120.400 0.048 0.000 2.103 110 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 110 K C 2.066 178.723 176.600 0.094 0.000 1.048 110 K CA 1.395 57.720 56.287 0.063 0.000 0.930 110 K CB -0.342 32.187 32.500 0.048 0.000 0.716 110 K HN 0.316 nan 8.250 nan 0.000 0.444 111 E N 0.655 120.929 120.200 0.123 0.000 2.112 111 E HA -0.076 4.271 4.350 -0.005 0.000 0.190 111 E C 2.075 178.849 176.600 0.291 0.000 0.979 111 E CA 0.464 56.971 56.400 0.178 0.000 0.814 111 E CB 0.072 29.904 29.700 0.220 0.000 0.762 111 E HN 0.218 nan 8.360 nan 0.000 0.460 112 L N 0.813 122.185 121.223 0.247 0.000 1.994 112 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 112 L C 2.545 179.607 176.870 0.320 0.000 1.071 112 L CA 1.078 56.050 54.840 0.219 0.000 0.745 112 L CB -0.331 41.658 42.059 -0.116 0.000 0.892 112 L HN 0.007 nan 8.230 nan 0.000 0.431 113 K N 0.510 121.047 120.400 0.228 0.000 2.032 113 K HA -0.178 4.139 4.320 -0.005 0.000 0.209 113 K C 2.001 178.757 176.600 0.260 0.000 1.048 113 K CA 1.766 58.249 56.287 0.327 0.000 0.927 113 K CB -0.466 32.144 32.500 0.183 0.000 0.712 113 K HN 0.269 nan 8.250 nan 0.000 0.441 114 A N 0.401 123.331 122.820 0.185 0.000 1.902 114 A HA -0.155 4.161 4.320 -0.005 0.000 0.217 114 A C 2.192 179.858 177.584 0.138 0.000 1.181 114 A CA 1.916 54.031 52.037 0.129 0.000 0.623 114 A CB -0.581 18.472 19.000 0.089 0.000 0.818 114 A HN 0.294 nan 8.150 nan 0.000 0.443 115 R N 0.046 120.667 120.500 0.202 0.000 2.092 115 R HA -0.033 4.304 4.340 -0.005 0.000 0.231 115 R C 2.124 178.529 176.300 0.175 0.000 1.119 115 R CA 1.759 57.981 56.100 0.203 0.000 0.970 115 R CB -1.293 29.217 30.300 0.349 0.000 0.864 115 R HN 0.413 nan 8.270 nan 0.000 0.440 116 G N 0.168 109.100 108.800 0.219 0.000 2.414 116 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.215 116 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.215 116 G C 0.996 175.874 174.900 -0.038 0.000 1.188 116 G CA 0.887 45.997 45.100 0.017 0.000 0.783 116 G HN 0.323 nan 8.290 nan 0.000 0.537 117 D N 1.187 121.599 120.400 0.020 0.000 2.149 117 D HA -0.093 4.544 4.640 -0.005 0.000 0.198 117 D C 2.770 179.069 176.300 -0.003 0.000 0.990 117 D CA 1.274 55.273 54.000 -0.002 0.000 0.839 117 D CB -0.430 40.388 40.800 0.030 0.000 0.948 117 D HN 0.321 nan 8.370 nan 0.000 0.460 118 A N 0.419 123.252 122.820 0.022 0.000 1.930 118 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 118 A C 2.295 179.883 177.584 0.007 0.000 1.175 118 A CA 0.828 52.876 52.037 0.018 0.000 0.627 118 A CB -0.542 18.478 19.000 0.034 0.000 0.815 118 A HN 0.226 nan 8.150 nan 0.000 0.443 119 L N -1.679 119.545 121.223 0.001 0.000 2.509 119 L HA 0.225 4.562 4.340 -0.005 0.000 0.222 119 L C 1.540 178.379 176.870 -0.052 0.000 1.123 119 L CA 0.545 55.377 54.840 -0.013 0.000 0.856 119 L CB -0.059 42.000 42.059 0.000 0.000 0.985 119 L HN 0.570 nan 8.230 nan 0.000 0.456 120 G N 0.836 109.593 108.800 -0.072 0.000 2.142 120 G HA2 -0.227 3.729 3.960 -0.005 0.000 0.225 120 G HA3 -0.227 3.729 3.960 -0.005 0.000 0.225 120 G C -0.177 174.629 174.900 -0.157 0.000 1.015 120 G CA -0.304 44.736 45.100 -0.101 0.000 0.716 120 G HN 0.178 nan 8.290 nan 0.000 0.508 121 L N -0.004 121.101 121.223 -0.197 0.000 2.346 121 L HA 0.800 5.137 4.340 -0.005 0.000 0.274 121 L C 0.980 177.574 176.870 -0.460 0.000 1.007 121 L CA -0.543 54.115 54.840 -0.302 0.000 0.818 121 L CB 1.976 43.857 42.059 -0.296 0.000 1.284 121 L HN 0.225 nan 8.230 nan 0.000 0.424 122 G N 0.777 109.295 108.800 -0.470 0.000 2.601 122 G HA2 0.702 4.659 3.960 -0.005 0.000 0.317 122 G HA3 0.702 4.659 3.960 -0.005 0.000 0.317 122 G C -1.475 173.024 174.900 -0.669 0.000 1.246 122 G CA -0.376 44.431 45.100 -0.488 0.000 1.012 122 G HN 0.245 nan 8.290 nan 0.000 0.494 123 F N -0.496 119.437 119.950 -0.028 0.000 2.467 123 F HA 0.420 4.943 4.527 -0.005 0.000 0.336 123 F C 0.317 176.095 175.800 -0.037 0.000 1.123 123 F CA -0.745 57.246 58.000 -0.016 0.000 0.964 123 F CB 2.298 41.304 39.000 0.010 0.000 1.136 123 F HN 0.509 nan 8.300 nan 0.000 0.447 124 D N 0.989 121.480 120.400 0.151 0.000 2.481 124 D HA 0.659 5.295 4.640 -0.005 0.000 0.283 124 D C -0.330 176.004 176.300 0.056 0.000 1.192 124 D CA -0.317 53.722 54.000 0.065 0.000 1.100 124 D CB 0.732 41.565 40.800 0.055 0.000 1.166 124 D HN 0.637 nan 8.370 nan 0.000 0.584 125 A N 0.438 123.295 122.820 0.062 0.000 2.561 125 A HA 0.215 4.532 4.320 -0.005 0.000 0.234 125 A C -0.009 177.633 177.584 0.097 0.000 1.055 125 A CA 0.150 52.219 52.037 0.054 0.000 0.756 125 A CB -0.094 19.034 19.000 0.215 0.000 0.986 125 A HN 0.431 nan 8.150 nan 0.000 0.505 126 M N 2.268 121.901 119.600 0.055 0.000 2.250 126 M HA 0.212 4.689 4.480 -0.005 0.000 0.344 126 M C -0.002 176.330 176.300 0.054 0.000 1.150 126 M CA 0.129 55.475 55.300 0.077 0.000 1.147 126 M CB 0.301 32.963 32.600 0.104 0.000 1.498 126 M HN 0.655 nan 8.290 nan 0.000 0.461 127 N N 1.164 119.833 118.700 -0.051 0.000 2.448 127 N HA 0.298 5.035 4.740 -0.005 0.000 0.279 127 N C -0.825 174.457 175.510 -0.380 0.000 1.025 127 N CA -0.183 52.716 53.050 -0.252 0.000 0.898 127 N CB 1.793 39.960 38.487 -0.533 0.000 1.303 127 N HN 0.637 nan 8.380 nan 0.000 0.495 128 S N 1.672 117.273 115.700 -0.165 0.000 2.632 128 S HA 0.338 4.804 4.470 -0.005 0.000 0.267 128 S C 0.022 174.622 174.600 -0.001 0.000 1.276 128 S CA -0.690 57.507 58.200 -0.005 0.000 0.998 128 S CB 1.548 64.785 63.200 0.063 0.000 0.953 128 S HN 0.538 nan 8.310 nan 0.000 0.547 129 N N 0.718 119.426 118.700 0.013 0.000 2.617 129 N HA 0.254 4.991 4.740 -0.005 0.000 0.263 129 N C -0.655 174.412 175.510 -0.738 0.000 1.074 129 N CA -0.356 52.367 53.050 -0.544 0.000 0.841 129 N CB 1.343 39.355 38.487 -0.793 0.000 1.221 129 N HN 0.863 nan 8.380 nan 0.000 0.529 130 T N 0.077 114.241 114.554 -0.650 0.000 3.415 130 T HA 0.228 4.575 4.350 -0.005 0.000 0.282 130 T C 0.322 174.661 174.700 -0.602 0.000 1.007 130 T CA -0.501 61.095 62.100 -0.841 0.000 0.958 130 T CB -1.208 67.043 68.868 -1.029 0.000 1.171 130 T HN 0.249 nan 8.240 nan 0.000 0.500 131 F N 0.318 120.110 119.950 -0.263 0.000 2.683 131 F HA 0.676 5.200 4.527 -0.005 0.000 0.306 131 F C 0.090 175.880 175.800 -0.016 0.000 1.102 131 F CA -1.071 56.815 58.000 -0.190 0.000 1.244 131 F CB -0.218 38.612 39.000 -0.282 0.000 1.029 131 F HN 0.325 nan 8.300 nan 0.000 0.545 132 S N -1.303 114.343 115.700 -0.091 0.000 2.565 132 S HA 0.518 4.985 4.470 -0.005 0.000 0.269 132 S C -1.785 172.827 174.600 0.018 0.000 1.153 132 S CA -0.912 57.303 58.200 0.025 0.000 0.835 132 S CB 2.151 65.365 63.200 0.023 0.000 1.122 132 S HN 0.010 nan 8.310 nan 0.000 0.462 133 D N 1.104 121.505 120.400 0.002 0.000 2.168 133 D HA 0.706 5.343 4.640 -0.005 0.000 0.246 133 D C -0.091 176.173 176.300 -0.061 0.000 1.050 133 D CA -0.026 53.929 54.000 -0.075 0.000 0.857 133 D CB 1.769 42.507 40.800 -0.103 0.000 1.169 133 D HN 0.865 nan 8.370 nan 0.000 0.453 134 A N 2.810 125.574 122.820 -0.092 0.000 2.295 134 A HA 0.650 4.967 4.320 -0.005 0.000 0.318 134 A C -2.366 175.183 177.584 -0.059 0.000 1.134 134 A CA -1.387 50.618 52.037 -0.052 0.000 0.827 134 A CB 0.392 19.361 19.000 -0.053 0.000 1.136 134 A HN 0.318 nan 8.150 nan 0.000 0.493 135 P HA 0.282 nan 4.420 nan 0.000 0.266 135 P C 1.022 178.293 177.300 -0.049 0.000 1.195 135 P CA 1.849 64.928 63.100 -0.035 0.000 0.768 135 P CB 0.627 32.319 31.700 -0.014 0.000 0.838 136 G N 1.269 110.033 108.800 -0.060 0.000 2.184 136 G HA2 -0.325 3.631 3.960 -0.005 0.000 0.264 136 G HA3 -0.325 3.631 3.960 -0.005 0.000 0.264 136 G C 0.344 175.184 174.900 -0.100 0.000 0.975 136 G CA 0.089 45.148 45.100 -0.069 0.000 0.642 136 G HN 0.678 nan 8.290 nan 0.000 0.536 137 Q N 0.241 119.967 119.800 -0.123 0.000 2.286 137 Q HA 0.519 4.856 4.340 -0.005 0.000 0.290 137 Q C 1.788 177.655 176.000 -0.221 0.000 1.049 137 Q CA 0.694 56.392 55.803 -0.175 0.000 0.923 137 Q CB 0.670 29.271 28.738 -0.229 0.000 1.183 137 Q HN 0.729 nan 8.270 nan 0.000 0.383 138 A N 5.306 127.970 122.820 -0.260 0.000 1.855 138 A HA -0.095 4.222 4.320 -0.005 0.000 0.215 138 A C 0.270 177.490 177.584 -0.608 0.000 1.191 138 A CA 1.116 52.899 52.037 -0.424 0.000 0.613 138 A CB -0.120 18.600 19.000 -0.466 0.000 0.829 138 A HN 0.821 nan 8.150 nan 0.000 0.442 139 H N -0.774 118.159 119.070 -0.229 0.000 2.495 139 H HA 0.447 4.999 4.556 -0.006 0.000 0.348 139 H C -0.622 174.446 175.328 -0.432 0.000 1.113 139 H CA -0.461 55.425 56.048 -0.270 0.000 1.195 139 H CB 1.513 31.123 29.762 -0.252 0.000 1.521 139 H HN 0.276 nan 8.280 nan 0.000 0.509 140 S N 1.588 117.167 115.700 -0.202 0.000 2.584 140 S HA 0.090 4.556 4.470 -0.005 0.000 0.273 140 S C 0.051 174.535 174.600 -0.194 0.000 1.311 140 S CA -0.418 57.631 58.200 -0.251 0.000 1.034 140 S CB 0.239 63.373 63.200 -0.110 0.000 0.939 140 S HN 0.442 nan 8.310 nan 0.000 0.513 141 Y N 2.798 123.080 120.300 -0.030 0.000 2.532 141 Y HA 0.300 4.847 4.550 -0.005 0.000 0.283 141 Y C 1.796 177.701 175.900 0.008 0.000 1.181 141 Y CA -0.514 57.591 58.100 0.008 0.000 1.256 141 Y CB -0.512 37.920 38.460 -0.047 0.000 1.112 141 Y HN 0.730 nan 8.280 nan 0.000 0.521 142 K N 0.008 120.428 120.400 0.033 0.000 2.074 142 K HA -0.219 4.097 4.320 -0.005 0.000 0.209 142 K C 0.214 176.677 176.600 -0.228 0.000 1.048 142 K CA 1.879 58.048 56.287 -0.198 0.000 0.926 142 K CB -0.158 32.050 32.500 -0.488 0.000 0.713 142 K HN 0.303 nan 8.250 nan 0.000 0.444 143 Y N -0.140 120.281 120.300 0.201 0.000 2.625 143 Y HA 0.349 4.896 4.550 -0.005 0.000 0.285 143 Y C 0.594 176.519 175.900 0.042 0.000 1.168 143 Y CA 0.110 58.251 58.100 0.068 0.000 1.250 143 Y CB 0.946 39.364 38.460 -0.069 0.000 1.130 143 Y HN 0.307 nan 8.280 nan 0.000 0.526 144 G N -0.587 108.388 108.800 0.292 0.000 2.371 144 G HA2 0.185 4.142 3.960 -0.005 0.000 0.663 144 G HA3 0.185 4.142 3.960 -0.005 0.000 0.663 144 G C 0.039 175.134 174.900 0.324 0.000 1.311 144 G CA -0.232 45.005 45.100 0.228 0.000 0.985 144 G HN 0.317 nan 8.290 nan 0.000 0.566 145 S N -1.289 114.480 115.700 0.116 0.000 4.163 145 S HA 0.347 4.814 4.470 -0.005 0.000 0.164 145 S C 2.037 176.649 174.600 0.021 0.000 0.896 145 S CA 0.602 58.772 58.200 -0.050 0.000 1.125 145 S CB -0.222 62.598 63.200 -0.633 0.000 1.698 145 S HN 0.898 nan 8.310 nan 0.000 0.817 146 L N 2.803 123.999 121.223 -0.045 0.000 2.265 146 L HA 0.068 4.404 4.340 -0.005 0.000 0.215 146 L C 2.109 179.016 176.870 0.062 0.000 1.117 146 L CA 1.476 56.301 54.840 -0.026 0.000 0.782 146 L CB -0.477 41.516 42.059 -0.111 0.000 0.914 146 L HN 0.705 nan 8.230 nan 0.000 0.441 147 S N -3.253 112.536 115.700 0.148 0.000 2.593 147 S HA 0.051 4.518 4.470 -0.005 0.000 0.236 147 S C 0.668 175.361 174.600 0.156 0.000 0.991 147 S CA -0.606 57.699 58.200 0.175 0.000 0.963 147 S CB -0.305 63.036 63.200 0.234 0.000 0.865 147 S HN 0.295 nan 8.310 nan 0.000 0.488 148 H N 2.857 121.974 119.070 0.078 0.000 2.948 148 H HA 0.052 4.604 4.556 -0.005 0.000 0.351 148 H C 1.628 176.990 175.328 0.057 0.000 1.079 148 H CA 1.692 57.794 56.048 0.089 0.000 1.407 148 H CB 1.463 31.291 29.762 0.110 0.000 1.373 148 H HN 0.457 nan 8.280 nan 0.000 0.605 149 T N 1.018 115.590 114.554 0.030 0.000 2.962 149 T HA -0.155 4.192 4.350 -0.005 0.000 0.270 149 T C 0.901 175.713 174.700 0.186 0.000 1.088 149 T CA 0.567 62.714 62.100 0.077 0.000 1.127 149 T CB -0.076 68.773 68.868 -0.032 0.000 0.883 149 T HN 0.435 nan 8.240 nan 0.000 0.493 150 N N 0.986 119.957 118.700 0.453 0.000 2.422 150 N HA 0.541 5.277 4.740 -0.005 0.000 0.264 150 N C 1.133 176.647 175.510 0.006 0.000 1.063 150 N CA 0.327 53.470 53.050 0.155 0.000 0.959 150 N CB 1.095 39.604 38.487 0.036 0.000 1.087 150 N HN 0.205 nan 8.380 nan 0.000 0.483 151 A N 4.143 126.947 122.820 -0.027 0.000 1.892 151 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 151 A C 2.082 179.598 177.584 -0.114 0.000 1.188 151 A CA 2.073 54.080 52.037 -0.050 0.000 0.631 151 A CB -1.312 17.665 19.000 -0.038 0.000 0.822 151 A HN 0.786 nan 8.150 nan 0.000 0.447 152 A N -1.378 121.319 122.820 -0.206 0.000 2.019 152 A HA -0.062 4.255 4.320 -0.005 0.000 0.219 152 A C 2.239 179.579 177.584 -0.408 0.000 1.164 152 A CA 2.244 54.101 52.037 -0.301 0.000 0.644 152 A CB -1.070 17.685 19.000 -0.409 0.000 0.805 152 A HN 0.471 nan 8.150 nan 0.000 0.449 153 T N -0.437 113.834 114.554 -0.472 0.000 2.812 153 T HA -0.082 4.265 4.350 -0.005 0.000 0.264 153 T C 2.053 176.725 174.700 -0.047 0.000 1.042 153 T CA 1.292 63.199 62.100 -0.323 0.000 1.140 153 T CB -0.185 68.343 68.868 -0.567 0.000 0.870 153 T HN 0.543 nan 8.240 nan 0.000 0.445 154 R N 1.242 121.720 120.500 -0.037 0.000 2.081 154 R HA 0.062 4.398 4.340 -0.005 0.000 0.235 154 R C 2.837 179.137 176.300 -0.000 0.000 1.131 154 R CA 1.260 57.366 56.100 0.010 0.000 0.960 154 R CB -0.526 29.779 30.300 0.008 0.000 0.856 154 R HN 0.343 nan 8.270 nan 0.000 0.436 155 A N 1.319 124.127 122.820 -0.020 0.000 1.908 155 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 155 A C 2.155 179.755 177.584 0.026 0.000 1.181 155 A CA 1.507 53.539 52.037 -0.009 0.000 0.627 155 A CB -0.536 18.452 19.000 -0.020 0.000 0.818 155 A HN 0.409 nan 8.150 nan 0.000 0.445 156 Q N -0.541 119.293 119.800 0.056 0.000 2.084 156 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 156 Q C 2.180 178.274 176.000 0.157 0.000 0.978 156 Q CA 1.558 57.429 55.803 0.113 0.000 0.844 156 Q CB -0.349 28.477 28.738 0.147 0.000 0.898 156 Q HN 0.588 nan 8.270 nan 0.000 0.426 157 A N 0.111 123.028 122.820 0.161 0.000 1.877 157 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 157 A C 2.222 179.838 177.584 0.052 0.000 1.186 157 A CA 1.579 53.665 52.037 0.083 0.000 0.620 157 A CB -0.808 18.157 19.000 -0.058 0.000 0.822 157 A HN 0.309 nan 8.150 nan 0.000 0.443 158 V N 0.141 120.064 119.914 0.015 0.000 2.343 158 V HA -0.227 3.890 4.120 -0.005 0.000 0.247 158 V C 2.647 178.739 176.094 -0.004 0.000 1.051 158 V CA 2.400 64.691 62.300 -0.015 0.000 1.036 158 V CB -0.683 31.120 31.823 -0.034 0.000 0.654 158 V HN 0.703 nan 8.190 nan 0.000 0.451 159 E N -0.061 120.151 120.200 0.020 0.000 2.110 159 E HA -0.255 4.092 4.350 -0.005 0.000 0.193 159 E C 2.193 178.803 176.600 0.016 0.000 0.988 159 E CA 1.616 58.021 56.400 0.009 0.000 0.804 159 E CB -0.508 29.206 29.700 0.023 0.000 0.745 159 E HN 0.759 nan 8.360 nan 0.000 0.458 160 H N 0.074 119.131 119.070 -0.022 0.000 2.357 160 H HA -0.022 4.531 4.556 -0.006 0.000 0.301 160 H C 1.594 176.889 175.328 -0.055 0.000 1.082 160 H CA 1.535 57.565 56.048 -0.030 0.000 1.342 160 H CB 0.073 29.829 29.762 -0.010 0.000 1.389 160 H HN 0.186 nan 8.280 nan 0.000 0.511 161 N N 0.738 119.369 118.700 -0.115 0.000 2.188 161 N HA -0.104 4.632 4.740 -0.005 0.000 0.184 161 N C 2.321 177.724 175.510 -0.179 0.000 1.018 161 N CA 0.799 53.750 53.050 -0.164 0.000 0.858 161 N CB 0.002 38.454 38.487 -0.057 0.000 0.989 161 N HN 0.377 nan 8.380 nan 0.000 0.426 162 L N 1.208 122.346 121.223 -0.142 0.000 2.131 162 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 162 L C 2.440 179.203 176.870 -0.178 0.000 1.092 162 L CA 0.988 55.736 54.840 -0.153 0.000 0.759 162 L CB -0.311 41.677 42.059 -0.118 0.000 0.903 162 L HN 0.232 nan 8.230 nan 0.000 0.435 163 E N -0.334 119.755 120.200 -0.186 0.000 2.150 163 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 163 E C 2.294 178.773 176.600 -0.202 0.000 0.985 163 E CA 1.238 57.531 56.400 -0.180 0.000 0.814 163 E CB 0.065 29.665 29.700 -0.167 0.000 0.752 163 E HN 0.537 nan 8.360 nan 0.000 0.466 164 C N 0.372 119.513 119.300 -0.264 0.000 2.440 164 C HA -0.036 4.420 4.460 -0.005 0.000 0.278 164 C C 2.490 177.430 174.990 -0.083 0.000 1.295 164 C CA 0.237 59.143 59.018 -0.188 0.000 1.738 164 C CB -0.775 26.837 27.740 -0.213 0.000 1.987 164 C HN 0.492 nan 8.230 nan 0.000 0.492 165 I N 0.713 121.193 120.570 -0.151 0.000 2.252 165 I HA -0.157 4.010 4.170 -0.005 0.000 0.245 165 I C 2.586 178.508 176.117 -0.325 0.000 1.102 165 I CA 1.272 62.384 61.300 -0.313 0.000 1.385 165 I CB -0.506 37.204 38.000 -0.483 0.000 1.064 165 I HN 0.318 nan 8.210 nan 0.000 0.414 166 E N 0.942 121.005 120.200 -0.227 0.000 2.051 166 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 166 E C 2.290 178.834 176.600 -0.093 0.000 0.991 166 E CA 1.309 57.607 56.400 -0.171 0.000 0.799 166 E CB -0.277 29.341 29.700 -0.136 0.000 0.748 166 E HN 0.508 nan 8.360 nan 0.000 0.449 167 I N 0.718 121.245 120.570 -0.072 0.000 2.163 167 I HA -0.212 3.955 4.170 -0.005 0.000 0.243 167 I C 2.471 178.591 176.117 0.005 0.000 1.085 167 I CA 1.397 62.670 61.300 -0.045 0.000 1.347 167 I CB -0.587 37.378 38.000 -0.060 0.000 1.044 167 I HN 0.128 nan 8.210 nan 0.000 0.408 168 G N 0.785 109.644 108.800 0.098 0.000 2.422 168 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 168 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 168 G C 1.722 176.833 174.900 0.353 0.000 1.146 168 G CA 0.538 45.807 45.100 0.283 0.000 0.769 168 G HN 0.331 nan 8.290 nan 0.000 0.547 169 K N 0.529 121.073 120.400 0.240 0.000 2.147 169 K HA 0.043 4.360 4.320 -0.005 0.000 0.205 169 K C 2.801 179.469 176.600 0.113 0.000 1.049 169 K CA 0.944 57.340 56.287 0.183 0.000 0.936 169 K CB -0.146 32.319 32.500 -0.058 0.000 0.722 169 K HN 0.291 nan 8.250 nan 0.000 0.446 170 A N 1.518 124.371 122.820 0.055 0.000 2.067 170 A HA -0.034 4.282 4.320 -0.005 0.000 0.217 170 A C 1.866 179.477 177.584 0.045 0.000 1.156 170 A CA 0.788 52.845 52.037 0.033 0.000 0.683 170 A CB -0.461 18.539 19.000 0.001 0.000 0.808 170 A HN 0.453 nan 8.150 nan 0.000 0.455 171 I N -6.157 114.441 120.570 0.046 0.000 4.025 171 I HA 0.543 4.710 4.170 -0.005 0.000 0.336 171 I C 1.013 177.243 176.117 0.190 0.000 1.390 171 I CA 0.486 61.821 61.300 0.059 0.000 1.099 171 I CB 0.370 38.241 38.000 -0.216 0.000 1.049 171 I HN 0.263 nan 8.210 nan 0.000 0.394 172 G N 1.486 110.381 108.800 0.159 0.000 2.179 172 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.220 172 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.220 172 G C 0.296 175.252 174.900 0.093 0.000 0.990 172 G CA 0.215 45.401 45.100 0.144 0.000 0.646 172 G HN 0.546 nan 8.290 nan 0.000 0.517 173 S N -0.149 115.607 115.700 0.094 0.000 2.585 173 S HA 0.604 5.070 4.470 -0.005 0.000 0.273 173 S C 0.912 175.214 174.600 -0.496 0.000 1.339 173 S CA 0.261 58.396 58.200 -0.109 0.000 1.028 173 S CB 0.757 63.925 63.200 -0.053 0.000 0.906 173 S HN 0.194 nan 8.310 nan 0.000 0.528 174 K N 1.636 121.470 120.400 -0.944 0.000 2.619 174 K HA 0.473 4.790 4.320 -0.005 0.000 0.201 174 K C -0.612 174.946 176.600 -1.737 0.000 1.090 174 K CA -0.040 55.302 56.287 -1.575 0.000 1.063 174 K CB 0.716 32.820 32.500 -0.660 0.000 0.810 174 K HN 0.612 nan 8.250 nan 0.000 0.506 175 A N 0.759 122.566 122.820 -1.688 0.000 2.594 175 A HA 0.594 4.910 4.320 -0.005 0.000 0.296 175 A C -2.111 175.250 177.584 -0.371 0.000 1.056 175 A CA -0.756 50.769 52.037 -0.853 0.000 0.693 175 A CB 1.204 19.855 19.000 -0.582 0.000 1.278 175 A HN 0.106 nan 8.150 nan 0.000 0.408 176 L N 1.235 122.405 121.223 -0.090 0.000 2.325 176 L HA 0.754 5.091 4.340 -0.005 0.000 0.281 176 L C -0.344 176.562 176.870 0.059 0.000 1.004 176 L CA 0.302 55.191 54.840 0.082 0.000 0.823 176 L CB 1.774 43.932 42.059 0.164 0.000 1.236 176 L HN 0.645 nan 8.230 nan 0.000 0.415 177 T N 4.655 119.307 114.554 0.163 0.000 2.767 177 T HA 0.573 4.920 4.350 -0.005 0.000 0.288 177 T C -0.587 174.234 174.700 0.201 0.000 0.963 177 T CA -0.271 61.993 62.100 0.275 0.000 1.019 177 T CB 1.117 70.197 68.868 0.353 0.000 0.923 177 T HN 0.369 nan 8.240 nan 0.000 0.468 178 V N 4.539 124.587 119.914 0.224 0.000 2.349 178 V HA 0.434 4.550 4.120 -0.005 0.000 0.284 178 V C -0.973 175.276 176.094 0.258 0.000 1.014 178 V CA -1.016 61.400 62.300 0.193 0.000 0.826 178 V CB 0.971 32.876 31.823 0.138 0.000 1.009 178 V HN 0.913 nan 8.190 nan 0.000 0.431 179 W N 8.417 129.790 121.300 0.121 0.000 2.538 179 W HA 0.817 5.474 4.660 -0.005 0.000 0.322 179 W C -0.760 175.833 176.519 0.124 0.000 1.028 179 W CA -0.963 56.440 57.345 0.096 0.000 1.228 179 W CB 1.307 30.804 29.460 0.061 0.000 1.356 179 W HN 0.606 nan 8.180 nan 0.000 0.452 180 I N 2.806 122.803 120.570 -0.954 0.000 2.957 180 I HA 0.823 4.990 4.170 -0.005 0.000 0.310 180 I C 0.846 176.221 176.117 -1.235 0.000 1.063 180 I CA -1.141 59.640 61.300 -0.865 0.000 1.033 180 I CB 2.119 39.922 38.000 -0.329 0.000 1.230 180 I HN 0.625 nan 8.210 nan 0.000 0.447 181 G N 1.115 109.431 108.800 -0.806 0.000 2.838 181 G HA2 0.029 3.986 3.960 -0.005 0.000 0.210 181 G HA3 0.029 3.986 3.960 -0.005 0.000 0.210 181 G C 0.033 174.770 174.900 -0.273 0.000 1.153 181 G CA -0.108 44.668 45.100 -0.539 0.000 0.778 181 G HN 0.742 nan 8.290 nan 0.000 0.539 182 D N 0.933 121.205 120.400 -0.214 0.000 2.923 182 D HA 0.377 5.013 4.640 -0.005 0.000 0.220 182 D C 0.917 177.171 176.300 -0.077 0.000 1.099 182 D CA 1.826 55.773 54.000 -0.088 0.000 0.807 182 D CB 0.563 41.343 40.800 -0.033 0.000 1.155 182 D HN 0.399 nan 8.370 nan 0.000 0.524 183 G N 0.122 108.913 108.800 -0.016 0.000 2.356 183 G HA2 0.542 4.498 3.960 -0.005 0.000 0.281 183 G HA3 0.542 4.498 3.960 -0.005 0.000 0.281 183 G C -1.373 173.576 174.900 0.081 0.000 1.246 183 G CA -0.170 44.935 45.100 0.009 0.000 0.889 183 G HN 0.761 nan 8.290 nan 0.000 0.486 184 S N -1.259 114.514 115.700 0.122 0.000 2.588 184 S HA 0.647 5.114 4.470 -0.005 0.000 0.275 184 S C -0.415 174.302 174.600 0.196 0.000 1.130 184 S CA -0.761 57.560 58.200 0.202 0.000 0.855 184 S CB 2.235 65.612 63.200 0.296 0.000 1.116 184 S HN 0.406 nan 8.310 nan 0.000 0.472 185 N N -0.455 118.323 118.700 0.131 0.000 2.205 185 N HA 0.420 5.157 4.740 -0.005 0.000 0.201 185 N C -1.452 173.755 175.510 -0.504 0.000 1.128 185 N CA 0.195 53.160 53.050 -0.142 0.000 0.867 185 N CB 0.053 38.354 38.487 -0.309 0.000 0.996 185 N HN 0.590 nan 8.380 nan 0.000 0.503 186 F N -0.066 119.955 119.950 0.119 0.000 2.591 186 F HA 0.448 4.972 4.527 -0.005 0.000 0.309 186 F C -2.282 173.314 175.800 -0.341 0.000 1.098 186 F CA -2.425 55.503 58.000 -0.120 0.000 0.937 186 F CB 1.838 40.801 39.000 -0.062 0.000 1.250 186 F HN -0.302 nan 8.300 nan 0.000 0.447 187 P HA 0.215 nan 4.420 nan 0.000 0.266 187 P C 0.705 177.904 177.300 -0.168 0.000 1.195 187 P CA 1.315 64.082 63.100 -0.555 0.000 0.768 187 P CB 0.735 32.148 31.700 -0.479 0.000 0.838 188 G N 2.169 110.887 108.800 -0.137 0.000 2.284 188 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.247 188 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.247 188 G C 1.289 176.140 174.900 -0.082 0.000 1.012 188 G CA 0.549 45.575 45.100 -0.122 0.000 0.618 188 G HN 0.570 nan 8.290 nan 0.000 0.521 189 Q N 0.643 120.439 119.800 -0.007 0.000 2.077 189 Q HA 0.051 4.387 4.340 -0.005 0.000 0.206 189 Q C 0.988 176.982 176.000 -0.010 0.000 0.989 189 Q CA 1.839 57.658 55.803 0.026 0.000 0.853 189 Q CB -0.097 28.738 28.738 0.162 0.000 0.907 189 Q HN 0.573 nan 8.270 nan 0.000 0.418 190 S N 0.655 116.353 115.700 -0.003 0.000 2.568 190 S HA 0.297 4.764 4.470 -0.005 0.000 0.302 190 S C -0.807 173.705 174.600 -0.147 0.000 1.082 190 S CA -0.913 57.275 58.200 -0.021 0.000 1.009 190 S CB 1.539 64.792 63.200 0.088 0.000 1.069 190 S HN 0.322 nan 8.310 nan 0.000 0.500 191 N N 1.768 120.412 118.700 -0.093 0.000 2.462 191 N HA 0.156 4.893 4.740 -0.005 0.000 0.242 191 N C 0.348 175.864 175.510 0.009 0.000 1.010 191 N CA -0.332 52.641 53.050 -0.128 0.000 0.939 191 N CB 0.073 38.528 38.487 -0.054 0.000 1.127 191 N HN 0.381 nan 8.380 nan 0.000 0.509 192 F N 2.118 122.094 119.950 0.044 0.000 2.063 192 F HA -0.241 4.283 4.527 -0.005 0.000 0.298 192 F C 2.454 178.291 175.800 0.061 0.000 1.105 192 F CA 1.385 59.401 58.000 0.026 0.000 1.215 192 F CB -1.275 37.722 39.000 -0.004 0.000 0.972 192 F HN 0.418 nan 8.300 nan 0.000 0.483 193 T N -0.317 114.399 114.554 0.269 0.000 2.737 193 T HA -0.142 4.205 4.350 -0.005 0.000 0.265 193 T C 2.108 176.920 174.700 0.186 0.000 1.038 193 T CA 1.408 63.640 62.100 0.221 0.000 1.144 193 T CB -0.232 68.728 68.868 0.152 0.000 0.866 193 T HN 0.156 nan 8.240 nan 0.000 0.434 194 R N 0.891 121.465 120.500 0.123 0.000 2.096 194 R HA 0.046 4.382 4.340 -0.005 0.000 0.235 194 R C 2.780 179.148 176.300 0.112 0.000 1.127 194 R CA 1.201 57.353 56.100 0.087 0.000 0.968 194 R CB -0.433 29.895 30.300 0.046 0.000 0.861 194 R HN 0.352 nan 8.270 nan 0.000 0.440 195 A N 0.679 123.587 122.820 0.146 0.000 1.902 195 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 195 A C 1.918 179.651 177.584 0.248 0.000 1.181 195 A CA 1.134 53.270 52.037 0.165 0.000 0.623 195 A CB -0.598 18.499 19.000 0.163 0.000 0.818 195 A HN 0.343 nan 8.150 nan 0.000 0.443 196 F N 1.074 121.069 119.950 0.075 0.000 2.234 196 F HA -0.061 4.463 4.527 -0.005 0.000 0.299 196 F C 2.089 177.958 175.800 0.114 0.000 1.087 196 F CA 1.619 59.660 58.000 0.069 0.000 1.340 196 F CB -0.419 38.588 39.000 0.012 0.000 1.031 196 F HN 0.397 nan 8.300 nan 0.000 0.500 197 E N -0.267 119.954 120.200 0.034 0.000 2.072 197 E HA -0.187 4.160 4.350 -0.005 0.000 0.191 197 E C 2.334 178.904 176.600 -0.050 0.000 0.985 197 E CA 1.010 57.357 56.400 -0.087 0.000 0.801 197 E CB -0.144 29.542 29.700 -0.022 0.000 0.750 197 E HN 0.406 nan 8.360 nan 0.000 0.452 198 R N -0.073 120.447 120.500 0.033 0.000 2.075 198 R HA -0.160 4.177 4.340 -0.005 0.000 0.232 198 R C 2.337 178.662 176.300 0.042 0.000 1.126 198 R CA 1.351 57.473 56.100 0.036 0.000 0.963 198 R CB -0.434 29.909 30.300 0.070 0.000 0.858 198 R HN 0.271 nan 8.270 nan 0.000 0.435 199 Y N 1.769 122.057 120.300 -0.020 0.000 2.145 199 Y HA -0.197 4.350 4.550 -0.005 0.000 0.286 199 Y C 1.989 177.837 175.900 -0.086 0.000 1.145 199 Y CA 1.503 59.597 58.100 -0.011 0.000 1.148 199 Y CB -0.330 38.189 38.460 0.098 0.000 0.981 199 Y HN -0.073 nan 8.280 nan 0.000 0.507 200 L N -0.742 120.444 121.223 -0.061 0.000 2.083 200 L HA -0.238 4.099 4.340 -0.005 0.000 0.209 200 L C 2.846 179.595 176.870 -0.202 0.000 1.083 200 L CA 1.669 56.388 54.840 -0.202 0.000 0.752 200 L CB -0.862 40.988 42.059 -0.349 0.000 0.899 200 L HN 0.277 nan 8.230 nan 0.000 0.433 201 S N -0.348 115.258 115.700 -0.157 0.000 2.368 201 S HA -0.158 4.309 4.470 -0.005 0.000 0.224 201 S C 2.125 176.647 174.600 -0.129 0.000 1.029 201 S CA 1.197 59.323 58.200 -0.123 0.000 0.988 201 S CB -0.062 63.087 63.200 -0.085 0.000 0.838 201 S HN 0.427 nan 8.310 nan 0.000 0.462 202 A N 1.828 124.556 122.820 -0.153 0.000 1.898 202 A HA 0.034 4.350 4.320 -0.005 0.000 0.216 202 A C 2.270 179.740 177.584 -0.190 0.000 1.181 202 A CA 1.535 53.478 52.037 -0.156 0.000 0.620 202 A CB -0.586 18.316 19.000 -0.162 0.000 0.819 202 A HN 0.549 nan 8.150 nan 0.000 0.442 203 M N -0.371 119.050 119.600 -0.299 0.000 2.279 203 M HA -0.093 4.383 4.480 -0.005 0.000 0.264 203 M C 2.423 178.664 176.300 -0.098 0.000 1.062 203 M CA 1.356 56.507 55.300 -0.249 0.000 1.099 203 M CB -1.317 31.062 32.600 -0.369 0.000 1.394 203 M HN 0.514 nan 8.290 nan 0.000 0.426 204 A N 0.177 122.928 122.820 -0.114 0.000 1.933 204 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 204 A C 2.064 179.643 177.584 -0.008 0.000 1.175 204 A CA 1.499 53.490 52.037 -0.077 0.000 0.628 204 A CB -0.555 18.375 19.000 -0.116 0.000 0.814 204 A HN 0.547 nan 8.150 nan 0.000 0.444 205 E N -0.290 119.885 120.200 -0.041 0.000 2.077 205 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 205 E C 1.893 178.481 176.600 -0.019 0.000 0.989 205 E CA 1.235 57.617 56.400 -0.030 0.000 0.800 205 E CB -0.297 29.373 29.700 -0.050 0.000 0.746 205 E HN 0.697 nan 8.360 nan 0.000 0.452 206 I N 0.363 120.916 120.570 -0.029 0.000 2.226 206 I HA -0.286 3.880 4.170 -0.005 0.000 0.245 206 I C 2.410 178.523 176.117 -0.008 0.000 1.100 206 I CA 1.049 62.326 61.300 -0.038 0.000 1.374 206 I CB -0.268 37.703 38.000 -0.049 0.000 1.057 206 I HN 0.133 nan 8.210 nan 0.000 0.413 207 Y N 2.091 122.341 120.300 -0.084 0.000 2.207 207 Y HA -0.264 4.283 4.550 -0.006 0.000 0.287 207 Y C 2.380 178.239 175.900 -0.068 0.000 1.156 207 Y CA 1.642 59.703 58.100 -0.065 0.000 1.182 207 Y CB -0.181 38.245 38.460 -0.056 0.000 0.979 207 Y HN 0.016 nan 8.280 nan 0.000 0.521 208 K N -0.947 119.537 120.400 0.140 0.000 2.209 208 K HA -0.077 4.240 4.320 -0.005 0.000 0.204 208 K C 1.925 178.488 176.600 -0.061 0.000 1.048 208 K CA 0.982 57.304 56.287 0.058 0.000 0.940 208 K CB -0.424 32.095 32.500 0.031 0.000 0.729 208 K HN 0.410 nan 8.250 nan 0.000 0.451 209 G N 0.778 109.514 108.800 -0.106 0.000 3.181 209 G HA2 0.081 4.037 3.960 -0.005 0.000 0.219 209 G HA3 0.081 4.037 3.960 -0.005 0.000 0.219 209 G C 0.203 174.939 174.900 -0.273 0.000 1.182 209 G CA -0.263 44.733 45.100 -0.173 0.000 0.791 209 G HN 0.027 nan 8.290 nan 0.000 0.537 210 L N 1.224 122.276 121.223 -0.285 0.000 2.305 210 L HA 0.298 4.635 4.340 -0.005 0.000 0.281 210 L C -1.892 174.798 176.870 -0.301 0.000 1.085 210 L CA -1.820 52.815 54.840 -0.342 0.000 0.813 210 L CB 1.534 43.373 42.059 -0.366 0.000 1.157 210 L HN -0.064 nan 8.230 nan 0.000 0.436 211 P HA 0.023 nan 4.420 nan 0.000 0.274 211 P C 0.132 177.392 177.300 -0.066 0.000 1.264 211 P CA -0.383 62.580 63.100 -0.229 0.000 0.795 211 P CB 0.616 32.134 31.700 -0.304 0.000 1.064 212 D N 0.104 120.492 120.400 -0.020 0.000 2.144 212 D HA -0.138 4.499 4.640 -0.005 0.000 0.200 212 D C 0.720 177.048 176.300 0.047 0.000 0.978 212 D CA 1.454 55.458 54.000 0.006 0.000 0.833 212 D CB -0.355 40.449 40.800 0.008 0.000 0.961 212 D HN 0.532 nan 8.370 nan 0.000 0.470 213 D N -1.182 119.282 120.400 0.108 0.000 2.395 213 D HA -0.026 4.611 4.640 -0.005 0.000 0.226 213 D C -0.093 176.289 176.300 0.136 0.000 1.146 213 D CA -0.393 53.667 54.000 0.101 0.000 0.830 213 D CB -0.664 40.184 40.800 0.080 0.000 0.958 213 D HN 0.088 nan 8.370 nan 0.000 0.501 214 W N 1.055 122.277 121.300 -0.129 0.000 2.578 214 W HA 0.493 5.150 4.660 -0.005 0.000 0.353 214 W C 0.408 176.787 176.519 -0.233 0.000 1.088 214 W CA -0.734 56.507 57.345 -0.173 0.000 1.235 214 W CB 1.409 30.757 29.460 -0.187 0.000 1.362 214 W HN -0.395 nan 8.180 nan 0.000 0.592 215 K N 1.821 122.118 120.400 -0.171 0.000 2.328 215 K HA 0.620 4.937 4.320 -0.005 0.000 0.246 215 K C -1.694 174.610 176.600 -0.494 0.000 0.955 215 K CA -1.324 54.749 56.287 -0.357 0.000 0.817 215 K CB 2.315 34.499 32.500 -0.526 0.000 1.208 215 K HN 0.208 nan 8.250 nan 0.000 0.432 216 L N 3.127 124.130 121.223 -0.366 0.000 2.316 216 L HA 0.476 4.812 4.340 -0.005 0.000 0.280 216 L C -1.687 175.127 176.870 -0.094 0.000 1.006 216 L CA -0.285 54.430 54.840 -0.208 0.000 0.836 216 L CB 0.382 42.432 42.059 -0.014 0.000 1.221 216 L HN 0.367 nan 8.230 nan 0.000 0.418 217 F N 2.790 122.801 119.950 0.102 0.000 2.420 217 F HA 0.627 5.151 4.527 -0.005 0.000 0.342 217 F C 0.653 176.525 175.800 0.121 0.000 1.113 217 F CA -0.840 57.218 58.000 0.097 0.000 1.059 217 F CB 1.642 40.679 39.000 0.061 0.000 1.128 217 F HN 0.547 nan 8.300 nan 0.000 0.475 218 S N 1.516 117.422 115.700 0.343 0.000 2.509 218 S HA 0.611 5.077 4.470 -0.005 0.000 0.297 218 S C -0.797 173.943 174.600 0.233 0.000 1.118 218 S CA -0.885 57.491 58.200 0.293 0.000 1.074 218 S CB 2.151 65.544 63.200 0.321 0.000 1.038 218 S HN 0.688 nan 8.310 nan 0.000 0.498 219 E N 2.267 122.601 120.200 0.223 0.000 2.191 219 E HA 0.238 4.585 4.350 -0.005 0.000 0.263 219 E C -0.511 176.202 176.600 0.188 0.000 0.881 219 E CA -0.757 55.722 56.400 0.132 0.000 0.757 219 E CB 0.735 30.518 29.700 0.138 0.000 1.147 219 E HN 0.922 nan 8.360 nan 0.000 0.414 220 H N 3.045 122.194 119.070 0.131 0.000 2.505 220 H HA 0.546 5.098 4.556 -0.006 0.000 0.355 220 H C -0.865 174.520 175.328 0.094 0.000 1.179 220 H CA -0.722 55.374 56.048 0.081 0.000 1.343 220 H CB 1.498 31.276 29.762 0.026 0.000 1.501 220 H HN 0.371 nan 8.280 nan 0.000 0.569 221 K N 2.736 123.194 120.400 0.097 0.000 2.561 221 K HA 0.117 4.434 4.320 -0.005 0.000 0.254 221 K C 0.604 177.151 176.600 -0.088 0.000 0.942 221 K CA -0.625 55.583 56.287 -0.131 0.000 0.818 221 K CB 2.674 35.004 32.500 -0.283 0.000 1.306 221 K HN 0.699 nan 8.250 nan 0.000 0.435 222 M N 3.201 122.745 119.600 -0.094 0.000 2.117 222 M HA -0.093 4.383 4.480 -0.005 0.000 0.262 222 M C -0.440 175.920 176.300 0.100 0.000 1.065 222 M CA 1.672 56.991 55.300 0.032 0.000 1.114 222 M CB 0.131 32.831 32.600 0.166 0.000 1.361 222 M HN 0.624 nan 8.290 nan 0.000 0.408 223 Y N -2.492 117.745 120.300 -0.106 0.000 2.750 223 Y HA 0.521 5.068 4.550 -0.006 0.000 0.335 223 Y C -1.093 174.705 175.900 -0.169 0.000 1.252 223 Y CA -1.735 56.289 58.100 -0.126 0.000 1.064 223 Y CB 0.302 38.748 38.460 -0.023 0.000 1.321 223 Y HN 0.311 nan 8.280 nan 0.000 0.451 224 E N 1.598 121.644 120.200 -0.257 0.000 7.504 224 E HA -0.115 4.232 4.350 -0.005 0.000 0.337 224 E C -2.365 174.114 176.600 -0.202 0.000 0.701 224 E CA 0.446 56.611 56.400 -0.393 0.000 1.302 224 E CB 0.178 29.777 29.700 -0.168 0.000 0.927 224 E HN 0.655 nan 8.360 nan 0.000 0.263 225 P HA -0.050 nan 4.420 nan 0.000 0.223 225 P C 0.299 177.113 177.300 -0.809 0.000 1.151 225 P CA 1.298 64.155 63.100 -0.406 0.000 0.787 225 P CB 0.161 31.790 31.700 -0.119 0.000 0.788 226 A N -0.248 122.243 122.820 -0.549 0.000 2.362 226 A HA 0.374 4.690 4.320 -0.005 0.000 0.276 226 A C -0.049 177.231 177.584 -0.506 0.000 1.153 226 A CA -0.347 51.443 52.037 -0.411 0.000 0.813 226 A CB -0.439 18.461 19.000 -0.167 0.000 1.081 226 A HN -0.020 nan 8.150 nan 0.000 0.507 227 F N 1.293 121.276 119.950 0.055 0.000 2.639 227 F HA 0.204 4.728 4.527 -0.006 0.000 0.302 227 F C 0.898 176.724 175.800 0.044 0.000 1.097 227 F CA 0.137 58.162 58.000 0.041 0.000 1.294 227 F CB -0.035 38.962 39.000 -0.005 0.000 1.027 227 F HN 0.809 nan 8.300 nan 0.000 0.550 228 Y N -0.108 120.225 120.300 0.054 0.000 2.846 228 Y HA 0.357 4.903 4.550 -0.005 0.000 0.258 228 Y C 0.461 176.395 175.900 0.058 0.000 1.077 228 Y CA 0.288 58.415 58.100 0.045 0.000 1.270 228 Y CB 0.292 38.773 38.460 0.035 0.000 1.476 228 Y HN -0.145 nan 8.280 nan 0.000 0.460 229 S N -0.037 115.516 115.700 -0.245 0.000 2.546 229 S HA 0.739 5.206 4.470 -0.005 0.000 0.274 229 S C -1.113 173.412 174.600 -0.126 0.000 1.121 229 S CA -0.400 57.616 58.200 -0.306 0.000 0.887 229 S CB 2.109 65.202 63.200 -0.179 0.000 1.094 229 S HN 0.111 nan 8.310 nan 0.000 0.474 230 T N 2.495 116.943 114.554 -0.177 0.000 2.881 230 T HA 0.411 4.758 4.350 -0.005 0.000 0.290 230 T C 1.257 175.838 174.700 -0.198 0.000 1.000 230 T CA -0.618 61.394 62.100 -0.147 0.000 0.978 230 T CB 1.609 70.398 68.868 -0.131 0.000 0.997 230 T HN 0.530 nan 8.240 nan 0.000 0.443 231 V N 2.970 122.779 119.914 -0.174 0.000 2.231 231 V HA -0.097 4.020 4.120 -0.005 0.000 0.248 231 V C 1.364 177.225 176.094 -0.389 0.000 1.054 231 V CA 1.551 63.707 62.300 -0.239 0.000 1.015 231 V CB -0.254 31.461 31.823 -0.181 0.000 0.638 231 V HN 0.730 nan 8.190 nan 0.000 0.444 232 V N 3.157 122.863 119.914 -0.346 0.000 2.125 232 V HA 0.109 4.225 4.120 -0.005 0.000 0.263 232 V C 1.393 177.401 176.094 -0.144 0.000 1.365 232 V CA 0.031 62.157 62.300 -0.289 0.000 1.276 232 V CB 0.415 32.108 31.823 -0.216 0.000 1.350 232 V HN 0.646 nan 8.190 nan 0.000 0.487 233 Q N 2.022 121.700 119.800 -0.203 0.000 2.187 233 Q HA -0.044 4.292 4.340 -0.005 0.000 0.199 233 Q C 0.217 176.185 176.000 -0.054 0.000 0.957 233 Q CA 1.668 57.391 55.803 -0.134 0.000 0.857 233 Q CB 0.350 28.961 28.738 -0.210 0.000 0.929 233 Q HN 0.777 nan 8.270 nan 0.000 0.453 234 D N -2.098 118.227 120.400 -0.124 0.000 2.752 234 D HA 0.049 4.685 4.640 -0.005 0.000 0.313 234 D C 0.880 176.904 176.300 -0.460 0.000 1.225 234 D CA -0.488 53.392 54.000 -0.200 0.000 0.976 234 D CB -0.873 39.842 40.800 -0.142 0.000 1.443 234 D HN 0.145 nan 8.370 nan 0.000 0.515 235 W N 0.557 121.365 121.300 -0.820 0.000 2.465 235 W HA 0.101 4.758 4.660 -0.005 0.000 0.268 235 W C 1.027 177.429 176.519 -0.196 0.000 1.242 235 W CA 1.065 58.055 57.345 -0.592 0.000 1.248 235 W CB -1.262 27.974 29.460 -0.373 0.000 1.118 235 W HN 0.447 nan 8.180 nan 0.000 0.587 236 G N 1.558 109.763 108.800 -0.992 0.000 2.404 236 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.215 236 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.215 236 G C 1.510 176.160 174.900 -0.416 0.000 1.174 236 G CA 2.060 46.599 45.100 -0.935 0.000 0.780 236 G HN 0.289 nan 8.290 nan 0.000 0.537 237 T N 0.945 115.279 114.554 -0.367 0.000 2.777 237 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 237 T C 2.354 176.992 174.700 -0.103 0.000 1.040 237 T CA 1.237 63.147 62.100 -0.317 0.000 1.141 237 T CB -0.275 68.301 68.868 -0.486 0.000 0.868 237 T HN 0.222 nan 8.240 nan 0.000 0.444 238 N N 0.557 119.230 118.700 -0.044 0.000 2.069 238 N HA -0.127 4.610 4.740 -0.005 0.000 0.191 238 N C 1.607 177.210 175.510 0.155 0.000 1.031 238 N CA 1.306 54.431 53.050 0.126 0.000 0.852 238 N CB -0.524 38.117 38.487 0.256 0.000 1.018 238 N HN 0.489 nan 8.380 nan 0.000 0.423 239 Y N 1.214 121.540 120.300 0.044 0.000 2.165 239 Y HA -0.094 4.452 4.550 -0.005 0.000 0.286 239 Y C 2.198 178.130 175.900 0.053 0.000 1.155 239 Y CA 1.443 59.582 58.100 0.065 0.000 1.164 239 Y CB -0.499 37.944 38.460 -0.029 0.000 0.978 239 Y HN 0.068 nan 8.280 nan 0.000 0.513 240 L N -0.455 120.746 121.223 -0.036 0.000 2.127 240 L HA -0.253 4.084 4.340 -0.005 0.000 0.211 240 L C 2.367 179.242 176.870 0.009 0.000 1.089 240 L CA 1.428 56.256 54.840 -0.020 0.000 0.757 240 L CB -0.517 41.633 42.059 0.152 0.000 0.899 240 L HN 0.318 nan 8.230 nan 0.000 0.434 241 I N -0.449 120.192 120.570 0.118 0.000 2.133 241 I HA -0.259 3.907 4.170 -0.005 0.000 0.238 241 I C 2.819 178.957 176.117 0.036 0.000 1.074 241 I CA 1.197 62.593 61.300 0.161 0.000 1.342 241 I CB -0.491 37.694 38.000 0.309 0.000 1.053 241 I HN 0.168 nan 8.210 nan 0.000 0.404 242 A N 0.130 122.960 122.820 0.017 0.000 1.865 242 A HA -0.324 3.993 4.320 -0.005 0.000 0.217 242 A C 2.238 179.760 177.584 -0.102 0.000 1.191 242 A CA 2.197 54.239 52.037 0.008 0.000 0.623 242 A CB -0.804 18.233 19.000 0.061 0.000 0.826 242 A HN 0.428 nan 8.150 nan 0.000 0.444 243 Q N -0.466 119.149 119.800 -0.309 0.000 2.096 243 Q HA -0.134 4.203 4.340 -0.005 0.000 0.204 243 Q C 2.067 177.971 176.000 -0.159 0.000 0.982 243 Q CA 2.608 58.236 55.803 -0.291 0.000 0.850 243 Q CB -0.938 27.474 28.738 -0.542 0.000 0.901 243 Q HN 0.613 nan 8.270 nan 0.000 0.422 244 T N 0.543 115.005 114.554 -0.152 0.000 2.821 244 T HA -0.058 4.289 4.350 -0.005 0.000 0.267 244 T C 1.670 176.260 174.700 -0.184 0.000 1.046 244 T CA 1.246 63.265 62.100 -0.135 0.000 1.139 244 T CB -0.164 68.631 68.868 -0.123 0.000 0.871 244 T HN 0.220 nan 8.240 nan 0.000 0.454 245 L N 0.038 121.145 121.223 -0.194 0.000 2.072 245 L HA 0.239 4.576 4.340 -0.005 0.000 0.205 245 L C 1.506 178.003 176.870 -0.622 0.000 1.079 245 L CA 0.734 55.345 54.840 -0.382 0.000 0.752 245 L CB -0.625 41.322 42.059 -0.187 0.000 0.906 245 L HN 0.509 nan 8.230 nan 0.000 0.436 246 G N -2.185 106.472 108.800 -0.239 0.000 2.361 246 G HA2 -0.041 3.915 3.960 -0.005 0.000 0.331 246 G HA3 -0.041 3.915 3.960 -0.005 0.000 0.331 246 G C -2.585 172.409 174.900 0.157 0.000 1.324 246 G CA -0.578 44.470 45.100 -0.087 0.000 0.984 246 G HN -0.239 nan 8.290 nan 0.000 0.586 247 P HA -0.056 nan 4.420 nan 0.000 0.217 247 P C 1.506 178.928 177.300 0.204 0.000 1.148 247 P CA 1.542 64.751 63.100 0.182 0.000 0.828 247 P CB 0.075 31.865 31.700 0.150 0.000 0.783 248 K N -1.305 119.251 120.400 0.260 0.000 2.459 248 K HA 0.231 4.547 4.320 -0.005 0.000 0.193 248 K C 0.727 177.416 176.600 0.148 0.000 1.030 248 K CA -0.013 56.346 56.287 0.121 0.000 1.026 248 K CB 0.166 32.600 32.500 -0.111 0.000 0.809 248 K HN 0.071 nan 8.250 nan 0.000 0.504 249 A N 1.782 124.783 122.820 0.301 0.000 2.276 249 A HA 0.346 4.663 4.320 -0.005 0.000 0.316 249 A C -0.491 177.246 177.584 0.256 0.000 1.229 249 A CA -0.478 51.720 52.037 0.267 0.000 0.851 249 A CB 0.636 19.819 19.000 0.305 0.000 1.165 249 A HN 0.096 nan 8.150 nan 0.000 0.513 250 Q N 0.277 120.282 119.800 0.341 0.000 2.668 250 Q HA 0.558 4.895 4.340 -0.005 0.000 0.298 250 Q C -1.308 174.907 176.000 0.358 0.000 1.071 250 Q CA -0.841 55.176 55.803 0.357 0.000 0.789 250 Q CB 2.181 31.161 28.738 0.403 0.000 1.497 250 Q HN 0.778 nan 8.270 nan 0.000 0.460 251 C N 1.029 120.484 119.300 0.259 0.000 2.411 251 C HA 0.645 5.102 4.460 -0.005 0.000 0.330 251 C C -0.290 174.726 174.990 0.043 0.000 1.224 251 C CA -0.777 58.368 59.018 0.212 0.000 1.770 251 C CB 0.016 27.930 27.740 0.289 0.000 2.297 251 C HN 0.567 nan 8.230 nan 0.000 0.507 252 L N 2.325 123.518 121.223 -0.049 0.000 2.295 252 L HA 0.597 4.934 4.340 -0.005 0.000 0.285 252 L C -0.593 176.079 176.870 -0.331 0.000 1.035 252 L CA -0.405 54.246 54.840 -0.315 0.000 0.806 252 L CB 1.432 43.183 42.059 -0.513 0.000 1.214 252 L HN 0.437 nan 8.230 nan 0.000 0.426 253 V N 2.190 121.859 119.914 -0.410 0.000 2.328 253 V HA 0.202 4.319 4.120 -0.005 0.000 0.278 253 V C -0.255 175.270 176.094 -0.948 0.000 1.021 253 V CA -0.569 61.455 62.300 -0.460 0.000 0.838 253 V CB 1.412 33.109 31.823 -0.210 0.000 0.999 253 V HN 0.638 nan 8.190 nan 0.000 0.447 254 D N 4.750 124.643 120.400 -0.845 0.000 2.317 254 D HA 0.144 4.781 4.640 -0.005 0.000 0.234 254 D C 1.070 176.988 176.300 -0.637 0.000 1.112 254 D CA -0.496 52.952 54.000 -0.919 0.000 0.840 254 D CB 1.680 41.689 40.800 -1.319 0.000 1.078 254 D HN 0.378 nan 8.370 nan 0.000 0.486 255 L N 4.397 125.275 121.223 -0.575 0.000 2.030 255 L HA -0.179 4.157 4.340 -0.005 0.000 0.222 255 L C 1.635 178.566 176.870 0.102 0.000 1.082 255 L CA 2.568 57.357 54.840 -0.085 0.000 0.785 255 L CB -1.136 40.983 42.059 0.101 0.000 0.895 255 L HN 0.603 nan 8.230 nan 0.000 0.439 256 G N -2.286 106.508 108.800 -0.009 0.000 3.124 256 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.212 256 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.212 256 G C 0.872 175.856 174.900 0.140 0.000 1.181 256 G CA -0.106 45.047 45.100 0.088 0.000 0.803 256 G HN 0.701 nan 8.290 nan 0.000 0.529 257 H N -0.080 118.863 119.070 -0.213 0.000 2.568 257 H HA 0.191 4.744 4.556 -0.006 0.000 0.302 257 H C -0.040 175.010 175.328 -0.462 0.000 1.065 257 H CA -0.467 55.345 56.048 -0.393 0.000 1.140 257 H CB 0.296 29.740 29.762 -0.530 0.000 1.474 257 H HN 0.355 nan 8.280 nan 0.000 0.545 258 H N -0.201 118.952 119.070 0.138 0.000 2.771 258 H HA 0.433 4.986 4.556 -0.005 0.000 0.367 258 H C -0.016 175.399 175.328 0.145 0.000 1.172 258 H CA -0.900 55.238 56.048 0.149 0.000 1.186 258 H CB 1.658 31.496 29.762 0.127 0.000 1.790 258 H HN 0.241 nan 8.280 nan 0.000 0.556 259 A N 2.181 125.159 122.820 0.265 0.000 2.466 259 A HA 0.226 4.542 4.320 -0.005 0.000 0.238 259 A C -2.159 175.528 177.584 0.171 0.000 1.074 259 A CA -0.956 51.201 52.037 0.200 0.000 0.774 259 A CB -0.656 18.429 19.000 0.143 0.000 1.015 259 A HN 0.387 nan 8.150 nan 0.000 0.498 260 P HA 0.058 nan 4.420 nan 0.000 0.265 260 P C 0.057 177.405 177.300 0.080 0.000 1.187 260 P CA 0.537 63.702 63.100 0.109 0.000 0.766 260 P CB 0.229 31.988 31.700 0.097 0.000 0.820 261 N N -1.612 117.124 118.700 0.060 0.000 2.900 261 N HA -0.145 4.592 4.740 -0.005 0.000 0.240 261 N C -0.316 175.211 175.510 0.028 0.000 0.953 261 N CA 1.245 54.317 53.050 0.037 0.000 0.950 261 N CB -2.384 36.123 38.487 0.033 0.000 1.102 261 N HN 0.392 nan 8.380 nan 0.000 0.593 262 T N 1.649 116.229 114.554 0.044 0.000 2.937 262 T HA -0.034 4.312 4.350 -0.005 0.000 0.316 262 T C 0.797 175.471 174.700 -0.044 0.000 1.079 262 T CA -0.025 62.087 62.100 0.021 0.000 1.131 262 T CB 0.535 69.439 68.868 0.059 0.000 1.000 262 T HN 0.167 nan 8.240 nan 0.000 0.549 263 N N 2.902 121.560 118.700 -0.070 0.000 2.521 263 N HA 0.136 4.873 4.740 -0.005 0.000 0.236 263 N C 0.997 176.393 175.510 -0.190 0.000 1.067 263 N CA -0.208 52.776 53.050 -0.109 0.000 0.939 263 N CB 0.078 38.510 38.487 -0.091 0.000 1.201 263 N HN 0.545 nan 8.380 nan 0.000 0.511 264 I N 2.002 122.440 120.570 -0.219 0.000 2.252 264 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 264 I C 2.238 178.217 176.117 -0.230 0.000 1.102 264 I CA 0.762 61.880 61.300 -0.303 0.000 1.385 264 I CB -0.037 37.810 38.000 -0.255 0.000 1.064 264 I HN 0.539 nan 8.210 nan 0.000 0.414 265 E N 1.559 121.640 120.200 -0.198 0.000 2.160 265 E HA -0.316 4.031 4.350 -0.005 0.000 0.195 265 E C 2.106 178.574 176.600 -0.220 0.000 0.991 265 E CA 1.565 57.837 56.400 -0.213 0.000 0.810 265 E CB -0.696 28.869 29.700 -0.225 0.000 0.742 265 E HN 0.584 nan 8.360 nan 0.000 0.466 266 M N 0.851 120.315 119.600 -0.226 0.000 2.132 266 M HA -0.065 4.411 4.480 -0.005 0.000 0.263 266 M C 2.330 178.411 176.300 -0.364 0.000 1.065 266 M CA 1.289 56.445 55.300 -0.239 0.000 1.122 266 M CB -0.049 32.435 32.600 -0.194 0.000 1.365 266 M HN 0.012 nan 8.290 nan 0.000 0.411 267 I N -0.267 120.009 120.570 -0.490 0.000 2.208 267 I HA -0.286 3.881 4.170 -0.005 0.000 0.245 267 I C 2.234 178.055 176.117 -0.493 0.000 1.097 267 I CA 1.122 61.934 61.300 -0.812 0.000 1.363 267 I CB -0.528 36.999 38.000 -0.789 0.000 1.051 267 I HN 0.172 nan 8.210 nan 0.000 0.413 268 V N 1.097 120.854 119.914 -0.261 0.000 2.287 268 V HA -0.326 3.790 4.120 -0.005 0.000 0.248 268 V C 2.726 178.749 176.094 -0.118 0.000 1.053 268 V CA 2.119 64.350 62.300 -0.114 0.000 1.027 268 V CB -0.999 30.764 31.823 -0.099 0.000 0.646 268 V HN 0.516 nan 8.190 nan 0.000 0.447 269 A N -0.311 122.408 122.820 -0.168 0.000 1.902 269 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 269 A C 2.367 179.899 177.584 -0.087 0.000 1.181 269 A CA 1.420 53.377 52.037 -0.133 0.000 0.623 269 A CB -0.445 18.470 19.000 -0.142 0.000 0.818 269 A HN 0.407 nan 8.150 nan 0.000 0.443 270 R N -0.359 120.048 120.500 -0.155 0.000 2.073 270 R HA -0.060 4.277 4.340 -0.005 0.000 0.234 270 R C 2.117 178.486 176.300 0.115 0.000 1.134 270 R CA 1.327 57.394 56.100 -0.056 0.000 0.952 270 R CB -0.990 29.105 30.300 -0.341 0.000 0.850 270 R HN 0.584 nan 8.270 nan 0.000 0.433 271 L N 0.363 121.602 121.223 0.026 0.000 2.046 271 L HA -0.159 4.177 4.340 -0.005 0.000 0.208 271 L C 2.511 179.523 176.870 0.237 0.000 1.077 271 L CA 1.194 56.158 54.840 0.207 0.000 0.747 271 L CB -0.452 41.712 42.059 0.175 0.000 0.896 271 L HN 0.113 nan 8.230 nan 0.000 0.432 272 I N -0.570 120.087 120.570 0.145 0.000 2.179 272 I HA -0.344 3.823 4.170 -0.005 0.000 0.242 272 I C 2.733 178.899 176.117 0.082 0.000 1.088 272 I CA 1.353 62.729 61.300 0.126 0.000 1.357 272 I CB -0.363 37.632 38.000 -0.008 0.000 1.051 272 I HN 0.397 nan 8.210 nan 0.000 0.409 273 Q N 0.866 120.700 119.800 0.058 0.000 2.096 273 Q HA -0.211 4.125 4.340 -0.005 0.000 0.204 273 Q C 1.527 177.436 176.000 -0.151 0.000 0.982 273 Q CA 1.888 57.659 55.803 -0.053 0.000 0.850 273 Q CB -0.019 28.702 28.738 -0.028 0.000 0.901 273 Q HN 0.474 nan 8.270 nan 0.000 0.422 274 F N -0.614 119.388 119.950 0.086 0.000 2.645 274 F HA 0.290 4.813 4.527 -0.006 0.000 0.300 274 F C 1.208 177.135 175.800 0.212 0.000 1.115 274 F CA 0.335 58.426 58.000 0.151 0.000 1.355 274 F CB 0.638 39.733 39.000 0.158 0.000 1.026 274 F HN 0.208 nan 8.300 nan 0.000 0.536 275 G N 0.831 109.786 108.800 0.258 0.000 2.283 275 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.280 275 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.280 275 G C 0.972 176.042 174.900 0.283 0.000 1.029 275 G CA 0.228 45.471 45.100 0.239 0.000 0.840 275 G HN 0.251 nan 8.290 nan 0.000 0.505 276 K N -0.920 119.682 120.400 0.336 0.000 2.564 276 K HA 0.280 4.597 4.320 -0.005 0.000 0.205 276 K C 0.417 177.184 176.600 0.278 0.000 1.053 276 K CA -0.541 55.942 56.287 0.325 0.000 1.072 276 K CB 0.678 33.425 32.500 0.412 0.000 0.822 276 K HN 0.394 nan 8.250 nan 0.000 0.497 277 L N 0.991 122.358 121.223 0.240 0.000 2.302 277 L HA 0.326 4.663 4.340 -0.005 0.000 0.285 277 L C 1.123 178.041 176.870 0.080 0.000 1.090 277 L CA 0.191 55.137 54.840 0.177 0.000 0.866 277 L CB 0.820 43.011 42.059 0.220 0.000 1.244 277 L HN 0.216 nan 8.230 nan 0.000 0.435 278 G N 3.045 111.835 108.800 -0.016 0.000 2.421 278 G HA2 0.399 4.356 3.960 -0.005 0.000 0.217 278 G HA3 0.399 4.356 3.960 -0.005 0.000 0.217 278 G C 0.556 175.137 174.900 -0.531 0.000 1.143 278 G CA 0.640 45.585 45.100 -0.259 0.000 0.784 278 G HN 0.981 nan 8.290 nan 0.000 0.541 279 G N -1.914 106.666 108.800 -0.368 0.000 2.338 279 G HA2 0.409 4.366 3.960 -0.005 0.000 0.295 279 G HA3 0.409 4.366 3.960 -0.005 0.000 0.295 279 G C -2.093 172.798 174.900 -0.015 0.000 1.461 279 G CA -0.886 44.109 45.100 -0.176 0.000 0.817 279 G HN 0.215 nan 8.290 nan 0.000 0.556 280 F N 0.839 120.827 119.950 0.062 0.000 2.507 280 F HA 0.644 5.167 4.527 -0.006 0.000 0.325 280 F C 0.040 175.632 175.800 -0.347 0.000 1.116 280 F CA -0.641 57.156 58.000 -0.339 0.000 0.930 280 F CB 1.754 40.323 39.000 -0.719 0.000 1.146 280 F HN 0.490 nan 8.300 nan 0.000 0.447 281 H N 6.332 124.902 119.070 -0.833 0.000 2.556 281 H HA 0.273 4.826 4.556 -0.006 0.000 0.310 281 H C -0.957 174.059 175.328 -0.520 0.000 1.057 281 H CA -0.749 55.005 56.048 -0.489 0.000 1.264 281 H CB 0.887 30.407 29.762 -0.403 0.000 1.404 281 H HN 0.421 nan 8.280 nan 0.000 0.462 282 F N 3.391 123.438 119.950 0.163 0.000 2.399 282 F HA 0.148 4.672 4.527 -0.005 0.000 0.342 282 F C 0.550 176.409 175.800 0.098 0.000 1.106 282 F CA -0.220 57.911 58.000 0.218 0.000 1.196 282 F CB 0.862 40.011 39.000 0.247 0.000 1.163 282 F HN 0.734 nan 8.300 nan 0.000 0.547 283 N N -0.552 118.330 118.700 0.304 0.000 3.717 283 N HA 0.281 5.017 4.740 -0.005 0.000 0.239 283 N C -2.247 173.374 175.510 0.185 0.000 1.388 283 N CA -0.986 52.173 53.050 0.181 0.000 0.828 283 N CB 0.850 39.380 38.487 0.072 0.000 1.468 283 N HN 0.336 nan 8.380 nan 0.000 0.445 284 D N -1.542 118.942 120.400 0.139 0.000 2.531 284 D HA 0.819 5.456 4.640 -0.005 0.000 0.244 284 D C -1.233 175.126 176.300 0.098 0.000 1.090 284 D CA -0.068 54.010 54.000 0.130 0.000 0.989 284 D CB 2.090 42.966 40.800 0.127 0.000 1.433 284 D HN 0.825 nan 8.370 nan 0.000 0.492 285 S N -0.274 115.476 115.700 0.084 0.000 2.587 285 S HA 0.441 4.908 4.470 -0.005 0.000 0.269 285 S C -0.089 174.519 174.600 0.013 0.000 1.154 285 S CA -0.743 57.500 58.200 0.071 0.000 0.824 285 S CB 2.476 65.729 63.200 0.088 0.000 1.118 285 S HN 0.487 nan 8.310 nan 0.000 0.462 286 K N -0.811 119.560 120.400 -0.049 0.000 2.550 286 K HA 0.355 4.671 4.320 -0.005 0.000 0.205 286 K C 0.206 176.545 176.600 -0.434 0.000 1.429 286 K CA -0.006 56.106 56.287 -0.292 0.000 0.997 286 K CB 0.148 32.354 32.500 -0.491 0.000 1.328 286 K HN 0.656 nan 8.250 nan 0.000 0.546 287 Y N -0.818 119.542 120.300 0.100 0.000 2.609 287 Y HA 0.425 4.972 4.550 -0.006 0.000 0.281 287 Y C 1.353 177.346 175.900 0.156 0.000 1.132 287 Y CA 0.333 58.501 58.100 0.114 0.000 1.264 287 Y CB 1.101 39.625 38.460 0.108 0.000 1.325 287 Y HN 0.171 nan 8.280 nan 0.000 0.514 288 G N -0.940 108.043 108.800 0.304 0.000 3.159 288 G HA2 0.116 4.072 3.960 -0.005 0.000 0.150 288 G HA3 0.116 4.072 3.960 -0.005 0.000 0.150 288 G C -1.413 173.560 174.900 0.122 0.000 1.193 288 G CA -0.315 44.939 45.100 0.257 0.000 1.177 288 G HN -0.094 nan 8.290 nan 0.000 0.635 289 D N 1.019 121.424 120.400 0.008 0.000 2.631 289 D HA 0.305 4.942 4.640 -0.005 0.000 0.227 289 D C 0.365 176.685 176.300 0.032 0.000 1.146 289 D CA -0.330 53.662 54.000 -0.013 0.000 1.009 289 D CB 0.124 40.823 40.800 -0.168 0.000 1.057 289 D HN 0.156 nan 8.370 nan 0.000 0.509 290 D N 1.102 121.553 120.400 0.086 0.000 2.348 290 D HA -0.099 4.537 4.640 -0.005 0.000 0.216 290 D C 0.152 176.491 176.300 0.064 0.000 0.970 290 D CA 0.281 54.342 54.000 0.103 0.000 0.889 290 D CB 0.017 40.908 40.800 0.151 0.000 0.912 290 D HN 0.411 nan 8.370 nan 0.000 0.524 291 D N 0.361 120.786 120.400 0.041 0.000 2.701 291 D HA -0.189 4.448 4.640 -0.005 0.000 0.235 291 D C 0.137 176.441 176.300 0.007 0.000 1.155 291 D CA 0.422 54.428 54.000 0.011 0.000 0.649 291 D CB -1.331 39.459 40.800 -0.016 0.000 1.050 291 D HN 0.343 nan 8.370 nan 0.000 0.425 292 L N 0.045 121.300 121.223 0.053 0.000 2.468 292 L HA 0.192 4.528 4.340 -0.005 0.000 0.254 292 L C 0.962 177.891 176.870 0.098 0.000 1.171 292 L CA -0.643 54.241 54.840 0.074 0.000 0.809 292 L CB 0.400 42.516 42.059 0.095 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.427 121.905 120.400 0.128 0.000 2.531 293 D HA 0.179 4.815 4.640 -0.005 0.000 0.239 293 D C 0.178 176.560 176.300 0.135 0.000 1.144 293 D CA 0.282 54.371 54.000 0.148 0.000 0.869 293 D CB 0.595 41.475 40.800 0.134 0.000 1.160 293 D HN 0.584 nan 8.370 nan 0.000 0.484 294 A N 2.424 125.336 122.820 0.153 0.000 2.584 294 A HA 0.400 4.717 4.320 -0.005 0.000 0.239 294 A C 1.714 179.382 177.584 0.141 0.000 1.043 294 A CA 0.503 52.646 52.037 0.177 0.000 0.756 294 A CB -0.367 18.749 19.000 0.194 0.000 0.963 294 A HN 1.016 nan 8.150 nan 0.000 0.511 295 G N 1.047 109.942 108.800 0.157 0.000 2.189 295 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.267 295 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.267 295 G C 1.158 176.126 174.900 0.113 0.000 0.975 295 G CA 1.246 46.429 45.100 0.139 0.000 0.644 295 G HN 2.086 nan 8.290 nan 0.000 0.537 296 A N -0.588 122.294 122.820 0.103 0.000 2.066 296 A HA 0.405 4.722 4.320 -0.005 0.000 0.218 296 A C 2.201 179.832 177.584 0.079 0.000 1.157 296 A CA 1.890 53.978 52.037 0.085 0.000 0.670 296 A CB -0.148 18.903 19.000 0.085 0.000 0.804 296 A HN 0.526 nan 8.150 nan 0.000 0.453 297 I N -1.604 119.015 120.570 0.083 0.000 3.366 297 I HA 0.140 4.306 4.170 -0.005 0.000 0.267 297 I C 0.373 176.532 176.117 0.070 0.000 1.149 297 I CA 0.710 62.049 61.300 0.064 0.000 1.436 297 I CB -0.766 37.261 38.000 0.045 0.000 1.379 297 I HN 0.221 nan 8.210 nan 0.000 0.460 298 E N 2.452 122.706 120.200 0.090 0.000 3.303 298 E HA 0.187 4.534 4.350 -0.005 0.000 0.215 298 E C -1.768 174.918 176.600 0.143 0.000 1.181 298 E CA -1.416 55.045 56.400 0.102 0.000 0.998 298 E CB 1.559 31.306 29.700 0.078 0.000 1.312 298 E HN 0.152 nan 8.360 nan 0.000 0.412 299 P HA -0.217 nan 4.420 nan 0.000 0.218 299 P C 1.213 178.692 177.300 0.299 0.000 1.148 299 P CA 1.010 64.261 63.100 0.251 0.000 0.822 299 P CB 0.229 32.096 31.700 0.277 0.000 0.784 300 Y N 1.935 122.226 120.300 -0.016 0.000 2.200 300 Y HA -0.114 4.434 4.550 -0.003 0.000 0.290 300 Y C 2.887 178.749 175.900 -0.064 0.000 1.137 300 Y CA 1.274 59.170 58.100 -0.340 0.000 1.163 300 Y CB -0.893 37.278 38.460 -0.482 0.000 0.988 300 Y HN -0.210 nan 8.280 nan 0.000 0.518 301 R N -0.264 120.220 120.500 -0.026 0.000 2.105 301 R HA -0.185 4.151 4.340 -0.005 0.000 0.239 301 R C 2.159 178.431 176.300 -0.046 0.000 1.135 301 R CA 1.649 57.696 56.100 -0.089 0.000 0.967 301 R CB -0.628 29.668 30.300 -0.006 0.000 0.861 301 R HN 0.424 nan 8.270 nan 0.000 0.442 302 L N 0.422 121.695 121.223 0.084 0.000 2.046 302 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 302 L C 1.986 178.978 176.870 0.202 0.000 1.077 302 L CA 1.678 56.620 54.840 0.169 0.000 0.747 302 L CB -0.733 41.475 42.059 0.249 0.000 0.896 302 L HN 0.268 nan 8.230 nan 0.000 0.432 303 F N -0.449 119.526 119.950 0.041 0.000 2.146 303 F HA -0.168 4.357 4.527 -0.004 0.000 0.298 303 F C 1.971 177.717 175.800 -0.090 0.000 1.096 303 F CA 1.618 59.645 58.000 0.044 0.000 1.275 303 F CB -0.320 38.736 39.000 0.094 0.000 1.008 303 F HN 0.045 nan 8.300 nan 0.000 0.480 304 L N -0.563 120.417 121.223 -0.404 0.000 2.141 304 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 304 L C 2.370 178.995 176.870 -0.409 0.000 1.094 304 L CA 0.758 55.281 54.840 -0.529 0.000 0.763 304 L CB -0.817 40.960 42.059 -0.471 0.000 0.908 304 L HN 0.066 nan 8.230 nan 0.000 0.437 305 V N -0.753 118.965 119.914 -0.326 0.000 2.358 305 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 305 V C 2.182 178.014 176.094 -0.436 0.000 1.047 305 V CA 1.738 63.791 62.300 -0.410 0.000 1.035 305 V CB -0.492 30.982 31.823 -0.582 0.000 0.658 305 V HN 0.227 nan 8.190 nan 0.000 0.452 306 F N 0.873 120.626 119.950 -0.329 0.000 2.365 306 F HA -0.100 4.424 4.527 -0.005 0.000 0.300 306 F C 2.217 177.824 175.800 -0.321 0.000 1.090 306 F CA 1.563 59.413 58.000 -0.251 0.000 1.408 306 F CB -0.519 38.369 39.000 -0.186 0.000 1.060 306 F HN 0.248 nan 8.300 nan 0.000 0.534 307 N N 0.209 118.682 118.700 -0.378 0.000 2.188 307 N HA -0.170 4.567 4.740 -0.005 0.000 0.184 307 N C 1.735 177.096 175.510 -0.247 0.000 1.018 307 N CA 1.368 54.169 53.050 -0.415 0.000 0.858 307 N CB -0.061 38.066 38.487 -0.600 0.000 0.989 307 N HN 0.050 nan 8.380 nan 0.000 0.426 308 E N 0.218 120.267 120.200 -0.252 0.000 2.107 308 E HA -0.056 4.291 4.350 -0.005 0.000 0.191 308 E C 2.068 178.556 176.600 -0.187 0.000 0.982 308 E CA 0.518 56.790 56.400 -0.213 0.000 0.809 308 E CB -0.237 29.331 29.700 -0.219 0.000 0.756 308 E HN 0.473 nan 8.360 nan 0.000 0.459 309 L N 0.197 121.338 121.223 -0.137 0.000 2.072 309 L HA -0.115 4.222 4.340 -0.005 0.000 0.205 309 L C 2.508 179.430 176.870 0.085 0.000 1.079 309 L CA 0.628 55.481 54.840 0.022 0.000 0.752 309 L CB -0.429 41.670 42.059 0.065 0.000 0.906 309 L HN -0.031 nan 8.230 nan 0.000 0.436 310 V N -0.011 119.961 119.914 0.097 0.000 2.427 310 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 310 V C 2.348 178.433 176.094 -0.015 0.000 1.051 310 V CA 2.022 64.381 62.300 0.099 0.000 1.048 310 V CB -0.507 31.328 31.823 0.020 0.000 0.666 310 V HN 0.566 nan 8.190 nan 0.000 0.456 311 D N 0.533 120.877 120.400 -0.092 0.000 2.097 311 D HA -0.179 4.457 4.640 -0.005 0.000 0.195 311 D C 2.129 178.321 176.300 -0.179 0.000 0.989 311 D CA 1.757 55.683 54.000 -0.122 0.000 0.827 311 D CB 0.193 40.909 40.800 -0.140 0.000 0.966 311 D HN 0.404 nan 8.370 nan 0.000 0.456 312 A N 0.895 123.523 122.820 -0.320 0.000 1.930 312 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 312 A C 2.155 179.484 177.584 -0.424 0.000 1.175 312 A CA 1.697 53.390 52.037 -0.574 0.000 0.627 312 A CB -0.600 17.652 19.000 -1.246 0.000 0.815 312 A HN 0.471 nan 8.150 nan 0.000 0.443 313 E N 0.093 120.201 120.200 -0.153 0.000 2.072 313 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 313 E C 2.063 178.721 176.600 0.097 0.000 0.985 313 E CA 1.038 57.541 56.400 0.172 0.000 0.801 313 E CB -0.278 29.631 29.700 0.349 0.000 0.750 313 E HN 0.499 nan 8.360 nan 0.000 0.452 314 A N 2.147 124.986 122.820 0.032 0.000 1.877 314 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 314 A C 2.043 179.630 177.584 0.004 0.000 1.186 314 A CA 1.603 53.653 52.037 0.021 0.000 0.620 314 A CB -0.524 18.471 19.000 -0.008 0.000 0.822 314 A HN 0.383 nan 8.150 nan 0.000 0.443 315 R N 0.293 120.772 120.500 -0.035 0.000 3.351 315 R HA 0.355 4.692 4.340 -0.005 0.000 0.296 315 R C 0.537 176.815 176.300 -0.036 0.000 1.427 315 R CA 0.116 56.194 56.100 -0.038 0.000 1.257 315 R CB -1.152 29.110 30.300 -0.063 0.000 1.378 315 R HN 0.314 nan 8.270 nan 0.000 0.610 316 G N 1.422 110.227 108.800 0.008 0.000 2.866 316 G HA2 -0.188 3.768 3.960 -0.005 0.000 0.339 316 G HA3 -0.188 3.768 3.960 -0.005 0.000 0.339 316 G C 0.037 174.944 174.900 0.011 0.000 0.181 316 G CA -0.017 45.111 45.100 0.046 0.000 1.226 316 G HN 0.271 nan 8.290 nan 0.000 0.395 317 V N 4.087 123.988 119.914 -0.021 0.000 2.539 317 V HA 0.265 4.381 4.120 -0.005 0.000 0.292 317 V C 0.987 177.102 176.094 0.036 0.000 1.045 317 V CA -1.014 61.270 62.300 -0.027 0.000 0.945 317 V CB 1.713 33.467 31.823 -0.115 0.000 0.993 317 V HN 0.844 nan 8.190 nan 0.000 0.464 318 K N 2.823 123.247 120.400 0.039 0.000 2.491 318 K HA 0.177 4.494 4.320 -0.005 0.000 0.279 318 K C 1.125 177.785 176.600 0.100 0.000 1.026 318 K CA 1.145 57.477 56.287 0.074 0.000 1.070 318 K CB -0.239 32.297 32.500 0.060 0.000 0.887 318 K HN 1.187 nan 8.250 nan 0.000 0.481 319 G N 3.834 112.712 108.800 0.130 0.000 2.148 319 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.254 319 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.254 319 G C -0.318 174.646 174.900 0.107 0.000 0.981 319 G CA 0.175 45.374 45.100 0.165 0.000 0.670 319 G HN 0.615 nan 8.290 nan 0.000 0.528 320 F N 2.963 122.749 119.950 -0.272 0.000 2.303 320 F HA 0.643 5.166 4.527 -0.006 0.000 0.368 320 F C 0.267 175.680 175.800 -0.645 0.000 1.105 320 F CA -1.177 56.638 58.000 -0.308 0.000 1.153 320 F CB 0.442 39.319 39.000 -0.205 0.000 1.362 320 F HN 0.196 nan 8.300 nan 0.000 0.511 321 H N 4.999 123.812 119.070 -0.429 0.000 2.806 321 H HA 0.204 4.757 4.556 -0.005 0.000 0.218 321 H C -2.502 172.574 175.328 -0.420 0.000 1.392 321 H CA -1.479 54.339 56.048 -0.384 0.000 1.358 321 H CB 0.156 29.837 29.762 -0.136 0.000 1.944 321 H HN 0.414 nan 8.280 nan 0.000 0.530 322 P HA 0.069 nan 4.420 nan 0.000 0.264 322 P C -0.065 176.933 177.300 -0.504 0.000 1.179 322 P CA 0.071 62.822 63.100 -0.582 0.000 0.763 322 P CB 0.863 32.064 31.700 -0.832 0.000 0.806 323 A N 2.722 125.329 122.820 -0.354 0.000 2.801 323 A HA 0.265 4.582 4.320 -0.005 0.000 0.344 323 A C -0.347 177.202 177.584 -0.058 0.000 1.322 323 A CA -0.472 51.463 52.037 -0.170 0.000 0.913 323 A CB -0.736 18.267 19.000 0.005 0.000 1.140 323 A HN 0.645 nan 8.150 nan 0.000 0.487 324 H N 0.869 119.969 119.070 0.050 0.000 2.690 324 H HA 0.546 5.099 4.556 -0.005 0.000 0.365 324 H C 0.011 175.449 175.328 0.184 0.000 1.142 324 H CA 0.178 56.346 56.048 0.199 0.000 1.417 324 H CB 1.102 31.089 29.762 0.374 0.000 1.446 324 H HN 0.697 nan 8.280 nan 0.000 0.599 325 M N 2.447 122.264 119.600 0.361 0.000 2.471 325 M HA 0.357 4.834 4.480 -0.005 0.000 0.284 325 M C -1.838 174.513 176.300 0.085 0.000 1.203 325 M CA -0.609 54.746 55.300 0.093 0.000 0.915 325 M CB 1.953 34.444 32.600 -0.181 0.000 1.734 325 M HN 0.502 nan 8.290 nan 0.000 0.485 326 I N 2.611 123.205 120.570 0.039 0.000 2.365 326 I HA 0.281 4.448 4.170 -0.005 0.000 0.291 326 I C -0.714 175.339 176.117 -0.107 0.000 1.004 326 I CA -0.075 61.265 61.300 0.067 0.000 1.311 326 I CB 1.070 39.105 38.000 0.059 0.000 1.401 326 I HN 0.524 nan 8.210 nan 0.000 0.491 327 D N 6.724 127.089 120.400 -0.059 0.000 2.358 327 D HA 0.346 4.983 4.640 -0.005 0.000 0.253 327 D C -0.923 175.380 176.300 0.005 0.000 1.288 327 D CA -0.243 53.737 54.000 -0.034 0.000 0.950 327 D CB 0.841 41.632 40.800 -0.014 0.000 1.197 327 D HN 0.497 nan 8.370 nan 0.000 0.550 328 Q N 0.458 120.236 119.800 -0.036 0.000 2.544 328 Q HA 0.614 4.951 4.340 -0.005 0.000 0.291 328 Q C -1.164 174.658 176.000 -0.296 0.000 1.068 328 Q CA -1.120 54.601 55.803 -0.137 0.000 0.785 328 Q CB 2.371 31.026 28.738 -0.138 0.000 1.481 328 Q HN 0.214 nan 8.270 nan 0.000 0.430 329 S N -0.163 115.317 115.700 -0.367 0.000 2.519 329 S HA 0.446 4.913 4.470 -0.005 0.000 0.309 329 S C -1.739 172.604 174.600 -0.428 0.000 1.100 329 S CA -0.545 57.474 58.200 -0.301 0.000 1.059 329 S CB 0.333 63.494 63.200 -0.064 0.000 1.008 329 S HN 0.583 nan 8.310 nan 0.000 0.478 330 H N 4.006 123.122 119.070 0.077 0.000 2.683 330 H HA 0.396 4.949 4.556 -0.006 0.000 0.270 330 H C 0.447 175.826 175.328 0.086 0.000 1.201 330 H CA -0.789 55.301 56.048 0.069 0.000 1.277 330 H CB 0.547 30.337 29.762 0.047 0.000 1.400 330 H HN 0.485 nan 8.280 nan 0.000 0.504 331 N N 1.537 120.329 118.700 0.152 0.000 2.395 331 N HA -0.063 4.674 4.740 -0.005 0.000 0.175 331 N C 1.099 176.706 175.510 0.163 0.000 1.029 331 N CA 0.764 53.911 53.050 0.163 0.000 0.897 331 N CB 0.738 39.320 38.487 0.159 0.000 0.991 331 N HN 0.492 nan 8.380 nan 0.000 0.441 332 V N -2.833 117.160 119.914 0.131 0.000 3.111 332 V HA 0.434 4.551 4.120 -0.005 0.000 0.343 332 V C 0.058 176.200 176.094 0.081 0.000 1.417 332 V CA -0.255 62.097 62.300 0.087 0.000 1.142 332 V CB -0.222 31.630 31.823 0.049 0.000 1.114 332 V HN 0.147 nan 8.190 nan 0.000 0.520 333 T N -3.678 110.940 114.554 0.105 0.000 2.838 333 T HA 0.472 4.819 4.350 -0.005 0.000 0.292 333 T C -1.134 173.610 174.700 0.073 0.000 1.113 333 T CA -0.327 61.821 62.100 0.079 0.000 1.008 333 T CB 2.123 71.032 68.868 0.068 0.000 1.259 333 T HN 0.163 nan 8.240 nan 0.000 0.520 334 D N 1.329 121.758 120.400 0.049 0.000 2.358 334 D HA 0.225 4.862 4.640 -0.005 0.000 0.258 334 D C -1.528 174.734 176.300 -0.064 0.000 1.223 334 D CA -1.889 52.139 54.000 0.047 0.000 0.886 334 D CB 1.352 42.217 40.800 0.107 0.000 1.120 334 D HN 0.100 nan 8.370 nan 0.000 0.482 335 P HA -0.167 nan 4.420 nan 0.000 0.216 335 P C 1.656 178.727 177.300 -0.382 0.000 1.154 335 P CA 1.113 64.056 63.100 -0.261 0.000 0.865 335 P CB 0.238 31.919 31.700 -0.030 0.000 0.789 336 I N -0.576 119.839 120.570 -0.257 0.000 2.226 336 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 336 I C 2.254 178.089 176.117 -0.471 0.000 1.100 336 I CA 1.582 62.656 61.300 -0.377 0.000 1.374 336 I CB -0.701 37.017 38.000 -0.470 0.000 1.057 336 I HN 0.040 nan 8.210 nan 0.000 0.413 337 E N 0.383 120.325 120.200 -0.431 0.000 2.072 337 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 337 E C 2.355 178.823 176.600 -0.220 0.000 0.985 337 E CA 1.382 57.595 56.400 -0.311 0.000 0.801 337 E CB -0.101 29.517 29.700 -0.136 0.000 0.750 337 E HN 0.344 nan 8.360 nan 0.000 0.452 338 S N 0.992 116.541 115.700 -0.252 0.000 2.368 338 S HA -0.079 4.387 4.470 -0.005 0.000 0.224 338 S C 2.038 176.517 174.600 -0.201 0.000 1.029 338 S CA 0.698 58.774 58.200 -0.206 0.000 0.988 338 S CB -0.134 62.913 63.200 -0.255 0.000 0.838 338 S HN 0.162 nan 8.310 nan 0.000 0.462 339 L N 0.930 121.957 121.223 -0.327 0.000 2.083 339 L HA -0.111 4.226 4.340 -0.005 0.000 0.209 339 L C 2.158 178.951 176.870 -0.128 0.000 1.083 339 L CA 1.056 55.786 54.840 -0.182 0.000 0.752 339 L CB -0.506 41.429 42.059 -0.207 0.000 0.899 339 L HN 0.317 nan 8.230 nan 0.000 0.433 340 I N -0.072 120.396 120.570 -0.171 0.000 2.142 340 I HA -0.307 3.859 4.170 -0.005 0.000 0.240 340 I C 2.033 178.102 176.117 -0.080 0.000 1.078 340 I CA 1.333 62.552 61.300 -0.134 0.000 1.343 340 I CB -0.331 37.562 38.000 -0.179 0.000 1.046 340 I HN 0.334 nan 8.210 nan 0.000 0.405 341 N N 0.243 118.900 118.700 -0.072 0.000 2.396 341 N HA -0.081 4.656 4.740 -0.005 0.000 0.180 341 N C 1.914 177.416 175.510 -0.013 0.000 1.028 341 N CA 0.837 53.866 53.050 -0.035 0.000 0.893 341 N CB -0.098 38.376 38.487 -0.023 0.000 0.967 341 N HN 0.190 nan 8.380 nan 0.000 0.440 342 S N 0.409 116.105 115.700 -0.006 0.000 2.357 342 S HA 0.038 4.505 4.470 -0.005 0.000 0.221 342 S C 2.049 176.651 174.600 0.005 0.000 1.031 342 S CA 0.884 59.101 58.200 0.029 0.000 0.982 342 S CB -0.204 63.038 63.200 0.069 0.000 0.853 342 S HN 0.464 nan 8.310 nan 0.000 0.458 343 A N 2.183 124.997 122.820 -0.010 0.000 1.972 343 A HA -0.145 4.171 4.320 -0.005 0.000 0.219 343 A C 1.818 179.390 177.584 -0.020 0.000 1.169 343 A CA 1.546 53.577 52.037 -0.009 0.000 0.635 343 A CB -0.798 18.199 19.000 -0.006 0.000 0.810 343 A HN 0.618 nan 8.150 nan 0.000 0.446 344 N N -0.607 118.078 118.700 -0.025 0.000 2.142 344 N HA -0.139 4.597 4.740 -0.005 0.000 0.186 344 N C 1.563 177.041 175.510 -0.053 0.000 1.023 344 N CA 1.082 54.113 53.050 -0.031 0.000 0.852 344 N CB -0.119 38.352 38.487 -0.026 0.000 0.998 344 N HN 0.365 nan 8.380 nan 0.000 0.424 345 E N 1.169 121.344 120.200 -0.041 0.000 2.110 345 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 345 E C 2.050 178.586 176.600 -0.107 0.000 0.988 345 E CA 0.610 56.986 56.400 -0.040 0.000 0.804 345 E CB -0.152 29.557 29.700 0.015 0.000 0.745 345 E HN 0.476 nan 8.360 nan 0.000 0.458 346 I N 0.506 120.987 120.570 -0.148 0.000 2.179 346 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 346 I C 2.584 178.398 176.117 -0.505 0.000 1.088 346 I CA 1.094 62.211 61.300 -0.306 0.000 1.357 346 I CB -0.239 37.585 38.000 -0.294 0.000 1.051 346 I HN 0.000 nan 8.210 nan 0.000 0.409 347 R N 0.170 120.500 120.500 -0.282 0.000 2.115 347 R HA -0.145 4.191 4.340 -0.005 0.000 0.230 347 R C 2.442 178.574 176.300 -0.280 0.000 1.111 347 R CA 0.972 56.904 56.100 -0.280 0.000 0.976 347 R CB -0.291 29.971 30.300 -0.064 0.000 0.870 347 R HN 0.326 nan 8.270 nan 0.000 0.445 348 R N 0.625 120.996 120.500 -0.214 0.000 2.070 348 R HA -0.139 4.198 4.340 -0.005 0.000 0.233 348 R C 2.147 178.333 176.300 -0.190 0.000 1.137 348 R CA 1.701 57.704 56.100 -0.161 0.000 0.945 348 R CB -0.262 29.978 30.300 -0.100 0.000 0.845 348 R HN 0.199 nan 8.270 nan 0.000 0.430 349 A N 0.087 122.764 122.820 -0.239 0.000 1.902 349 A HA -0.232 4.085 4.320 -0.005 0.000 0.217 349 A C 2.036 179.379 177.584 -0.401 0.000 1.181 349 A CA 1.449 53.403 52.037 -0.139 0.000 0.623 349 A CB -0.961 18.008 19.000 -0.051 0.000 0.818 349 A HN 0.633 nan 8.150 nan 0.000 0.443 350 Y N 0.823 120.402 120.300 -1.202 0.000 2.128 350 Y HA -0.177 4.369 4.550 -0.006 0.000 0.284 350 Y C 2.662 178.288 175.900 -0.456 0.000 1.154 350 Y CA 1.410 58.829 58.100 -1.135 0.000 1.149 350 Y CB -0.777 36.757 38.460 -1.544 0.000 0.976 350 Y HN 0.311 nan 8.280 nan 0.000 0.505 351 A N 0.255 122.812 122.820 -0.438 0.000 1.883 351 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 351 A C 2.123 179.573 177.584 -0.224 0.000 1.186 351 A CA 2.113 53.946 52.037 -0.340 0.000 0.624 351 A CB -0.881 18.012 19.000 -0.177 0.000 0.822 351 A HN 0.695 nan 8.150 nan 0.000 0.444 352 Q N -0.694 119.045 119.800 -0.101 0.000 2.124 352 Q HA -0.088 4.249 4.340 -0.005 0.000 0.202 352 Q C 2.342 178.493 176.000 0.252 0.000 0.977 352 Q CA 1.353 57.180 55.803 0.039 0.000 0.850 352 Q CB -0.407 28.353 28.738 0.036 0.000 0.901 352 Q HN 0.688 nan 8.270 nan 0.000 0.429 353 A N 0.524 123.485 122.820 0.236 0.000 2.015 353 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 353 A C 1.918 179.472 177.584 -0.049 0.000 1.163 353 A CA 0.876 52.973 52.037 0.101 0.000 0.646 353 A CB -0.299 18.633 19.000 -0.115 0.000 0.806 353 A HN 0.248 nan 8.150 nan 0.000 0.448 354 L N -0.504 120.602 121.223 -0.196 0.000 2.291 354 L HA 0.039 4.376 4.340 -0.005 0.000 0.214 354 L C 1.953 178.759 176.870 -0.106 0.000 1.120 354 L CA 1.192 55.895 54.840 -0.229 0.000 0.799 354 L CB -0.454 41.368 42.059 -0.396 0.000 0.925 354 L HN 0.394 nan 8.230 nan 0.000 0.446 355 L N -1.678 119.515 121.223 -0.050 0.000 2.558 355 L HA 0.070 4.407 4.340 -0.005 0.000 0.225 355 L C 0.512 177.395 176.870 0.022 0.000 1.128 355 L CA -0.409 54.418 54.840 -0.023 0.000 0.868 355 L CB -0.110 41.931 42.059 -0.030 0.000 1.006 355 L HN -0.166 nan 8.230 nan 0.000 0.454 356 V N 1.112 121.063 119.914 0.062 0.000 2.529 356 V HA -0.097 4.020 4.120 -0.005 0.000 0.292 356 V C 0.511 176.629 176.094 0.040 0.000 1.028 356 V CA 0.060 62.412 62.300 0.086 0.000 1.074 356 V CB 0.760 32.644 31.823 0.102 0.000 0.958 356 V HN 0.138 nan 8.190 nan 0.000 0.481 357 D N 5.571 125.999 120.400 0.047 0.000 2.435 357 D HA 0.077 4.714 4.640 -0.005 0.000 0.230 357 D C 1.380 177.692 176.300 0.020 0.000 1.215 357 D CA -0.303 53.712 54.000 0.025 0.000 0.947 357 D CB 0.470 41.289 40.800 0.033 0.000 1.048 357 D HN 0.372 nan 8.370 nan 0.000 0.512 358 R N 2.673 123.174 120.500 0.001 0.000 2.105 358 R HA -0.150 4.187 4.340 -0.005 0.000 0.239 358 R C 1.814 178.099 176.300 -0.025 0.000 1.135 358 R CA 1.207 57.300 56.100 -0.011 0.000 0.967 358 R CB -0.797 29.489 30.300 -0.023 0.000 0.861 358 R HN 0.458 nan 8.270 nan 0.000 0.442 359 A N 1.391 124.190 122.820 -0.035 0.000 1.877 359 A HA -0.053 4.264 4.320 -0.005 0.000 0.216 359 A C 2.453 179.981 177.584 -0.092 0.000 1.186 359 A CA 1.873 53.876 52.037 -0.056 0.000 0.620 359 A CB -0.646 18.322 19.000 -0.053 0.000 0.822 359 A HN 0.351 nan 8.150 nan 0.000 0.443 360 A N -0.663 122.104 122.820 -0.089 0.000 1.902 360 A HA -0.013 4.304 4.320 -0.005 0.000 0.217 360 A C 2.146 179.642 177.584 -0.146 0.000 1.181 360 A CA 1.717 53.650 52.037 -0.172 0.000 0.623 360 A CB -0.629 18.341 19.000 -0.049 0.000 0.818 360 A HN 0.664 nan 8.150 nan 0.000 0.443 361 L N -0.170 121.063 121.223 0.016 0.000 2.017 361 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 361 L C 2.605 179.496 176.870 0.034 0.000 1.073 361 L CA 2.616 57.513 54.840 0.094 0.000 0.745 361 L CB -0.818 41.283 42.059 0.070 0.000 0.894 361 L HN 0.339 nan 8.230 nan 0.000 0.432 362 S N -0.683 115.003 115.700 -0.023 0.000 2.383 362 S HA -0.148 4.318 4.470 -0.005 0.000 0.229 362 S C 2.007 176.573 174.600 -0.057 0.000 1.030 362 S CA 1.311 59.490 58.200 -0.034 0.000 1.002 362 S CB -0.862 62.311 63.200 -0.046 0.000 0.829 362 S HN 0.693 nan 8.310 nan 0.000 0.467 363 G N -0.359 108.359 108.800 -0.137 0.000 2.433 363 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.216 363 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.216 363 G C 1.116 175.938 174.900 -0.130 0.000 1.186 363 G CA 0.901 45.883 45.100 -0.196 0.000 0.779 363 G HN 0.582 nan 8.290 nan 0.000 0.543 364 Y N 1.187 121.485 120.300 -0.004 0.000 2.333 364 Y HA -0.068 4.479 4.550 -0.005 0.000 0.290 364 Y C 3.068 178.966 175.900 -0.003 0.000 1.144 364 Y CA 1.125 59.224 58.100 -0.002 0.000 1.228 364 Y CB -0.377 38.084 38.460 0.002 0.000 0.985 364 Y HN 0.324 nan 8.280 nan 0.000 0.542 365 Q N -0.515 119.361 119.800 0.127 0.000 2.137 365 Q HA -0.127 4.210 4.340 -0.005 0.000 0.198 365 Q C 1.950 177.974 176.000 0.041 0.000 0.960 365 Q CA 0.990 56.835 55.803 0.069 0.000 0.847 365 Q CB 0.002 28.763 28.738 0.038 0.000 0.915 365 Q HN 0.355 nan 8.270 nan 0.000 0.448 366 E N 0.988 121.201 120.200 0.022 0.000 2.106 366 E HA -0.134 4.212 4.350 -0.005 0.000 0.192 366 E C 1.129 177.740 176.600 0.019 0.000 0.984 366 E CA 0.949 57.354 56.400 0.008 0.000 0.806 366 E CB -0.007 29.686 29.700 -0.012 0.000 0.750 366 E HN 0.340 nan 8.360 nan 0.000 0.458 367 D N 0.082 120.504 120.400 0.038 0.000 2.349 367 D HA -0.003 4.634 4.640 -0.005 0.000 0.215 367 D C -0.209 176.125 176.300 0.056 0.000 1.016 367 D CA 0.065 54.094 54.000 0.048 0.000 0.870 367 D CB -0.181 40.661 40.800 0.070 0.000 0.917 367 D HN 0.183 nan 8.370 nan 0.000 0.524 368 N N 1.078 119.812 118.700 0.058 0.000 2.780 368 N HA -0.173 4.564 4.740 -0.005 0.000 0.248 368 N C -0.721 174.817 175.510 0.048 0.000 1.102 368 N CA 0.370 53.447 53.050 0.045 0.000 0.697 368 N CB -0.705 37.798 38.487 0.027 0.000 1.028 368 N HN 0.057 nan 8.380 nan 0.000 0.554 369 D N 0.198 120.647 120.400 0.081 0.000 2.564 369 D HA 0.461 5.097 4.640 -0.005 0.000 0.226 369 D C 1.123 177.417 176.300 -0.010 0.000 1.149 369 D CA 0.294 54.322 54.000 0.046 0.000 0.994 369 D CB 0.134 41.007 40.800 0.121 0.000 1.029 369 D HN 0.377 nan 8.370 nan 0.000 0.517 370 A N 3.164 125.979 122.820 -0.010 0.000 1.917 370 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 370 A C 2.014 179.565 177.584 -0.055 0.000 1.182 370 A CA 1.089 53.115 52.037 -0.018 0.000 0.633 370 A CB -0.474 18.520 19.000 -0.009 0.000 0.819 370 A HN 0.567 nan 8.150 nan 0.000 0.448 371 L N -1.176 119.999 121.223 -0.080 0.000 1.989 371 L HA -0.180 4.157 4.340 -0.005 0.000 0.211 371 L C 2.445 179.207 176.870 -0.180 0.000 1.071 371 L CA 2.116 56.894 54.840 -0.104 0.000 0.749 371 L CB -0.302 41.698 42.059 -0.097 0.000 0.890 371 L HN 0.302 nan 8.230 nan 0.000 0.431 372 M N -0.819 118.580 119.600 -0.334 0.000 2.296 372 M HA -0.061 4.416 4.480 -0.005 0.000 0.265 372 M C 2.351 178.331 176.300 -0.533 0.000 1.064 372 M CA 1.451 56.363 55.300 -0.647 0.000 1.109 372 M CB -1.582 30.171 32.600 -1.411 0.000 1.396 372 M HN 0.475 nan 8.290 nan 0.000 0.430 373 A N -0.592 122.074 122.820 -0.256 0.000 1.873 373 A HA -0.150 4.167 4.320 -0.005 0.000 0.215 373 A C 2.390 179.987 177.584 0.021 0.000 1.186 373 A CA 2.330 54.371 52.037 0.006 0.000 0.616 373 A CB -1.157 17.881 19.000 0.064 0.000 0.823 373 A HN 0.414 nan 8.150 nan 0.000 0.442 374 T N -0.993 113.559 114.554 -0.004 0.000 2.867 374 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 374 T C 1.915 176.639 174.700 0.039 0.000 1.057 374 T CA 1.797 63.922 62.100 0.043 0.000 1.136 374 T CB -0.215 68.671 68.868 0.031 0.000 0.874 374 T HN 0.585 nan 8.240 nan 0.000 0.466 375 E N 0.444 120.627 120.200 -0.029 0.000 2.204 375 E HA -0.051 4.296 4.350 -0.005 0.000 0.194 375 E C 2.128 178.734 176.600 0.009 0.000 0.989 375 E CA 1.371 57.751 56.400 -0.033 0.000 0.824 375 E CB -0.623 29.023 29.700 -0.090 0.000 0.756 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 T N 0.609 115.182 114.554 0.033 0.000 2.821 376 T HA -0.084 4.263 4.350 -0.005 0.000 0.267 376 T C 1.462 176.243 174.700 0.135 0.000 1.046 376 T CA 1.005 63.169 62.100 0.106 0.000 1.139 376 T CB -0.182 68.803 68.868 0.194 0.000 0.871 376 T HN 0.076 nan 8.240 nan 0.000 0.454 377 L N 0.881 122.205 121.223 0.169 0.000 2.072 377 L HA 0.077 4.414 4.340 -0.005 0.000 0.205 377 L C 2.341 179.358 176.870 0.244 0.000 1.079 377 L CA 1.587 56.603 54.840 0.293 0.000 0.752 377 L CB -0.441 41.825 42.059 0.345 0.000 0.906 377 L HN -0.025 nan 8.230 nan 0.000 0.436 378 K N -0.317 120.170 120.400 0.146 0.000 2.097 378 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 378 K C 2.169 178.770 176.600 0.003 0.000 1.049 378 K CA 1.066 57.387 56.287 0.057 0.000 0.933 378 K CB -0.276 32.219 32.500 -0.009 0.000 0.717 378 K HN 0.316 nan 8.250 nan 0.000 0.442 379 R N 0.240 120.746 120.500 0.010 0.000 2.127 379 R HA -0.095 4.242 4.340 -0.005 0.000 0.238 379 R C 2.246 178.523 176.300 -0.039 0.000 1.134 379 R CA 1.308 57.397 56.100 -0.018 0.000 0.975 379 R CB -0.247 30.055 30.300 0.003 0.000 0.865 379 R HN 0.170 nan 8.270 nan 0.000 0.447 380 A N 0.053 122.868 122.820 -0.008 0.000 1.878 380 A HA -0.152 4.165 4.320 -0.005 0.000 0.213 380 A C 1.919 179.391 177.584 -0.187 0.000 1.192 380 A CA 0.728 52.748 52.037 -0.027 0.000 0.619 380 A CB -0.660 18.418 19.000 0.130 0.000 0.837 380 A HN 0.391 nan 8.150 nan 0.000 0.446 381 Y N 0.957 120.946 120.300 -0.519 0.000 2.224 381 Y HA -0.168 4.378 4.550 -0.006 0.000 0.289 381 Y C 2.321 177.999 175.900 -0.369 0.000 1.146 381 Y CA 1.923 59.574 58.100 -0.748 0.000 1.182 381 Y CB -0.223 37.702 38.460 -0.891 0.000 0.983 381 Y HN 0.227 nan 8.280 nan 0.000 0.524 382 R N -0.255 120.029 120.500 -0.360 0.000 2.285 382 R HA -0.019 4.318 4.340 -0.005 0.000 0.213 382 R C 0.330 176.446 176.300 -0.307 0.000 1.068 382 R CA 0.907 56.797 56.100 -0.351 0.000 1.004 382 R CB -0.555 29.638 30.300 -0.177 0.000 0.873 382 R HN 0.170 nan 8.270 nan 0.000 0.467 383 T N 1.648 116.041 114.554 -0.270 0.000 2.799 383 T HA -0.031 4.316 4.350 -0.005 0.000 0.296 383 T C -0.137 174.432 174.700 -0.220 0.000 0.947 383 T CA -0.122 61.857 62.100 -0.202 0.000 1.141 383 T CB 0.910 69.686 68.868 -0.154 0.000 0.891 383 T HN -0.005 nan 8.240 nan 0.000 0.533 384 D N 3.592 123.887 120.400 -0.175 0.000 2.383 384 D HA 0.068 4.705 4.640 -0.005 0.000 0.245 384 D C 1.184 177.413 176.300 -0.118 0.000 1.263 384 D CA -0.683 53.226 54.000 -0.153 0.000 0.936 384 D CB 0.239 40.967 40.800 -0.120 0.000 1.053 384 D HN 0.360 nan 8.370 nan 0.000 0.507 385 V N 1.573 121.414 119.914 -0.121 0.000 3.646 385 V HA 0.086 4.203 4.120 -0.005 0.000 0.277 385 V C 1.720 177.785 176.094 -0.048 0.000 1.274 385 V CA 0.186 62.434 62.300 -0.088 0.000 1.164 385 V CB -0.112 31.651 31.823 -0.101 0.000 0.926 385 V HN 0.266 nan 8.190 nan 0.000 0.442 386 E N 2.553 122.724 120.200 -0.048 0.000 2.097 386 E HA -0.130 4.216 4.350 -0.005 0.000 0.196 386 E C -0.106 176.504 176.600 0.018 0.000 1.000 386 E CA 2.418 58.804 56.400 -0.023 0.000 0.804 386 E CB -1.498 28.185 29.700 -0.028 0.000 0.740 386 E HN 0.508 nan 8.360 nan 0.000 0.454 387 P HA -0.131 nan 4.420 nan 0.000 0.215 387 P C 1.280 178.718 177.300 0.230 0.000 1.153 387 P CA 1.390 64.573 63.100 0.138 0.000 0.853 387 P CB -0.050 31.737 31.700 0.145 0.000 0.788 388 I N -1.781 118.896 120.570 0.179 0.000 2.142 388 I HA -0.233 3.934 4.170 -0.005 0.000 0.240 388 I C 2.014 178.192 176.117 0.102 0.000 1.078 388 I CA 1.259 62.684 61.300 0.208 0.000 1.343 388 I CB -0.770 37.283 38.000 0.088 0.000 1.046 388 I HN -0.104 nan 8.210 nan 0.000 0.405 389 L N 0.937 122.187 121.223 0.045 0.000 2.013 389 L HA -0.221 4.115 4.340 -0.005 0.000 0.212 389 L C 2.674 179.552 176.870 0.013 0.000 1.073 389 L CA 2.293 57.144 54.840 0.019 0.000 0.753 389 L CB -1.219 40.837 42.059 -0.005 0.000 0.890 389 L HN 0.229 nan 8.230 nan 0.000 0.432 390 A N -1.161 121.666 122.820 0.011 0.000 1.929 390 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 390 A C 2.304 179.863 177.584 -0.040 0.000 1.176 390 A CA 1.499 53.531 52.037 -0.009 0.000 0.628 390 A CB -0.433 18.565 19.000 -0.005 0.000 0.816 390 A HN 0.393 nan 8.150 nan 0.000 0.444 391 E N 0.424 120.583 120.200 -0.068 0.000 2.152 391 E HA 0.020 4.367 4.350 -0.005 0.000 0.192 391 E C 1.933 178.465 176.600 -0.114 0.000 0.983 391 E CA 1.371 57.657 56.400 -0.191 0.000 0.818 391 E CB -0.444 28.955 29.700 -0.503 0.000 0.758 391 E HN 0.432 nan 8.360 nan 0.000 0.467 392 A N 0.863 123.661 122.820 -0.038 0.000 1.902 392 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 392 A C 2.238 179.823 177.584 0.001 0.000 1.181 392 A CA 1.608 53.644 52.037 -0.001 0.000 0.623 392 A CB -0.438 18.583 19.000 0.034 0.000 0.818 392 A HN 0.201 nan 8.150 nan 0.000 0.443 393 R N -1.107 119.392 120.500 -0.002 0.000 2.066 393 R HA -0.088 4.248 4.340 -0.005 0.000 0.232 393 R C 2.559 178.851 176.300 -0.013 0.000 1.131 393 R CA 1.418 57.520 56.100 0.002 0.000 0.955 393 R CB -0.351 29.949 30.300 -0.001 0.000 0.851 393 R HN 0.537 nan 8.270 nan 0.000 0.432 394 R N 1.136 121.616 120.500 -0.033 0.000 2.091 394 R HA -0.138 4.198 4.340 -0.005 0.000 0.238 394 R C 2.147 178.424 176.300 -0.039 0.000 1.136 394 R CA 1.605 57.680 56.100 -0.042 0.000 0.959 394 R CB -0.042 30.218 30.300 -0.067 0.000 0.856 394 R HN 0.163 nan 8.270 nan 0.000 0.437 395 R N -0.673 119.799 120.500 -0.046 0.000 2.189 395 R HA -0.055 4.282 4.340 -0.005 0.000 0.223 395 R C 1.534 177.828 176.300 -0.009 0.000 1.092 395 R CA 1.642 57.722 56.100 -0.034 0.000 0.989 395 R CB 0.008 30.285 30.300 -0.038 0.000 0.876 395 R HN 0.367 nan 8.270 nan 0.000 0.457 396 T N -3.590 110.965 114.554 0.002 0.000 3.176 396 T HA 0.299 4.646 4.350 -0.005 0.000 0.263 396 T C 1.050 175.755 174.700 0.008 0.000 1.021 396 T CA 0.222 62.332 62.100 0.018 0.000 0.905 396 T CB 1.088 69.984 68.868 0.047 0.000 1.057 396 T HN 0.327 nan 8.240 nan 0.000 0.558 397 G N 0.000 108.798 108.800 -0.003 0.000 2.141 397 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.242 397 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.242 397 G C 0.425 175.320 174.900 -0.009 0.000 0.982 397 G CA -0.266 44.830 45.100 -0.007 0.000 0.662 397 G HN 1.014 nan 8.290 nan 0.000 0.527 398 G N -0.651 108.145 108.800 -0.007 0.000 2.583 398 G HA2 0.865 4.821 3.960 -0.005 0.000 0.280 398 G HA3 0.865 4.821 3.960 -0.005 0.000 0.280 398 G C 0.082 174.976 174.900 -0.010 0.000 1.376 398 G CA 0.118 45.213 45.100 -0.008 0.000 1.043 398 G HN 1.536 nan 8.290 nan 0.000 0.538 399 A N -1.285 121.530 122.820 -0.008 0.000 2.330 399 A HA 0.581 4.897 4.320 -0.005 0.000 0.327 399 A C 1.098 178.677 177.584 -0.008 0.000 1.155 399 A CA -0.499 51.534 52.037 -0.006 0.000 0.803 399 A CB 1.704 20.706 19.000 0.003 0.000 1.208 399 A HN 0.690 nan 8.150 nan 0.000 0.477 400 V N 1.276 121.184 119.914 -0.011 0.000 2.287 400 V HA -0.127 3.989 4.120 -0.005 0.000 0.248 400 V C 0.908 176.998 176.094 -0.006 0.000 1.053 400 V CA 2.431 64.723 62.300 -0.013 0.000 1.027 400 V CB -0.292 31.521 31.823 -0.015 0.000 0.646 400 V HN 0.889 nan 8.190 nan 0.000 0.447 401 D N -1.213 119.187 120.400 -0.000 0.000 2.432 401 D HA 0.230 4.867 4.640 -0.005 0.000 0.265 401 D C -1.941 174.366 176.300 0.012 0.000 1.160 401 D CA -2.034 51.968 54.000 0.004 0.000 0.911 401 D CB 1.900 42.704 40.800 0.008 0.000 1.052 401 D HN 0.069 nan 8.370 nan 0.000 0.508 402 P HA -0.193 nan 4.420 nan 0.000 0.214 402 P C 1.683 179.005 177.300 0.037 0.000 1.169 402 P CA 0.779 63.883 63.100 0.006 0.000 0.908 402 P CB 0.456 32.142 31.700 -0.022 0.000 0.791 403 V N -0.252 119.679 119.914 0.028 0.000 2.407 403 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 403 V C 2.457 178.623 176.094 0.121 0.000 1.055 403 V CA 2.178 64.522 62.300 0.074 0.000 1.049 403 V CB -1.772 30.074 31.823 0.037 0.000 0.662 403 V HN 0.115 nan 8.190 nan 0.000 0.455 404 A N -0.253 122.609 122.820 0.069 0.000 1.902 404 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 404 A C 2.405 180.024 177.584 0.060 0.000 1.181 404 A CA 2.513 54.583 52.037 0.056 0.000 0.623 404 A CB -0.914 18.105 19.000 0.031 0.000 0.818 404 A HN 0.501 nan 8.150 nan 0.000 0.443 405 T N -1.639 112.953 114.554 0.064 0.000 2.777 405 T HA -0.131 4.215 4.350 -0.005 0.000 0.266 405 T C 1.789 176.540 174.700 0.086 0.000 1.040 405 T CA 1.525 63.659 62.100 0.057 0.000 1.141 405 T CB -0.422 68.473 68.868 0.045 0.000 0.868 405 T HN 0.569 nan 8.240 nan 0.000 0.444 406 Y N 2.408 122.702 120.300 -0.009 0.000 2.128 406 Y HA -0.166 4.381 4.550 -0.006 0.000 0.284 406 Y C 2.452 178.372 175.900 0.034 0.000 1.154 406 Y CA 1.354 59.453 58.100 -0.002 0.000 1.149 406 Y CB -0.215 38.233 38.460 -0.021 0.000 0.976 406 Y HN 0.007 nan 8.280 nan 0.000 0.505 407 R N -0.138 120.371 120.500 0.015 0.000 2.092 407 R HA -0.100 4.237 4.340 -0.005 0.000 0.231 407 R C 2.483 178.736 176.300 -0.078 0.000 1.119 407 R CA 1.071 57.126 56.100 -0.076 0.000 0.970 407 R CB -0.653 29.666 30.300 0.032 0.000 0.864 407 R HN 0.445 nan 8.270 nan 0.000 0.440 408 A N 1.130 123.933 122.820 -0.029 0.000 2.015 408 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 408 A C 2.192 179.755 177.584 -0.036 0.000 1.163 408 A CA 1.766 53.788 52.037 -0.023 0.000 0.646 408 A CB -0.410 18.588 19.000 -0.003 0.000 0.806 408 A HN 0.429 nan 8.150 nan 0.000 0.448 409 S N -1.450 114.220 115.700 -0.049 0.000 2.453 409 S HA 0.279 4.746 4.470 -0.005 0.000 0.231 409 S C 1.576 176.144 174.600 -0.053 0.000 1.005 409 S CA 1.267 59.447 58.200 -0.033 0.000 0.949 409 S CB -0.635 62.565 63.200 0.000 0.000 0.774 409 S HN 1.958 nan 8.310 nan 0.000 0.510 410 G N 0.281 109.009 108.800 -0.119 0.000 2.153 410 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.252 410 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.252 410 G C 0.231 175.052 174.900 -0.132 0.000 0.994 410 G CA 0.490 45.517 45.100 -0.121 0.000 0.698 410 G HN 0.614 nan 8.290 nan 0.000 0.521 411 Y N 0.928 121.050 120.300 -0.296 0.000 2.081 411 Y HA -0.218 4.329 4.550 -0.006 0.000 0.280 411 Y C 2.826 178.636 175.900 -0.149 0.000 1.163 411 Y CA 2.919 60.894 58.100 -0.209 0.000 1.135 411 Y CB -0.226 38.111 38.460 -0.205 0.000 0.970 411 Y HN 0.339 nan 8.280 nan 0.000 0.498 412 R N 0.929 121.342 120.500 -0.146 0.000 2.094 412 R HA -0.189 4.148 4.340 -0.005 0.000 0.239 412 R C 2.301 178.534 176.300 -0.113 0.000 1.137 412 R CA 1.990 58.065 56.100 -0.042 0.000 0.943 412 R CB -1.335 28.991 30.300 0.043 0.000 0.850 412 R HN 0.436 nan 8.270 nan 0.000 0.433 413 A N 0.923 123.675 122.820 -0.115 0.000 1.940 413 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 413 A C 2.298 179.807 177.584 -0.124 0.000 1.176 413 A CA 1.703 53.685 52.037 -0.092 0.000 0.631 413 A CB -0.710 18.245 19.000 -0.075 0.000 0.814 413 A HN 0.461 nan 8.150 nan 0.000 0.446 414 R N 0.266 120.655 120.500 -0.186 0.000 2.080 414 R HA -0.143 4.194 4.340 -0.005 0.000 0.236 414 R C 2.034 178.193 176.300 -0.236 0.000 1.137 414 R CA 2.467 58.441 56.100 -0.209 0.000 0.943 414 R CB -0.683 29.460 30.300 -0.262 0.000 0.846 414 R HN 0.497 nan 8.270 nan 0.000 0.431 415 V N -1.300 118.399 119.914 -0.357 0.000 2.626 415 V HA 0.009 4.125 4.120 -0.005 0.000 0.252 415 V C 2.443 178.466 176.094 -0.117 0.000 1.067 415 V CA 1.492 63.639 62.300 -0.256 0.000 1.081 415 V CB -1.101 30.546 31.823 -0.293 0.000 0.686 415 V HN 0.390 nan 8.190 nan 0.000 0.468 416 A N 0.856 123.618 122.820 -0.097 0.000 1.972 416 A HA 0.123 4.439 4.320 -0.005 0.000 0.219 416 A C 2.360 179.921 177.584 -0.039 0.000 1.169 416 A CA 1.986 53.997 52.037 -0.045 0.000 0.635 416 A CB -0.819 18.162 19.000 -0.032 0.000 0.810 416 A HN 0.921 nan 8.150 nan 0.000 0.446 417 A N -0.587 122.200 122.820 -0.054 0.000 2.167 417 A HA 0.058 4.375 4.320 -0.005 0.000 0.214 417 A C 1.686 179.249 177.584 -0.035 0.000 1.151 417 A CA 1.116 53.129 52.037 -0.040 0.000 0.735 417 A CB -0.234 18.740 19.000 -0.044 0.000 0.802 417 A HN 0.639 nan 8.150 nan 0.000 0.467 418 E N -0.610 119.564 120.200 -0.043 0.000 2.389 418 E HA 0.076 4.423 4.350 -0.005 0.000 0.199 418 E C 0.033 176.627 176.600 -0.011 0.000 0.978 418 E CA 0.050 56.433 56.400 -0.029 0.000 0.912 418 E CB 0.323 29.998 29.700 -0.041 0.000 0.907 418 E HN 0.428 nan 8.360 nan 0.000 0.494 419 R N 1.840 122.334 120.500 -0.010 0.000 2.437 419 R HA 0.344 4.681 4.340 -0.005 0.000 0.310 419 R C -2.673 173.632 176.300 0.009 0.000 0.955 419 R CA -1.979 54.126 56.100 0.007 0.000 0.851 419 R CB 1.241 31.550 30.300 0.015 0.000 1.161 419 R HN -0.127 nan 8.270 nan 0.000 0.446 420 P HA 0.122 nan 4.420 nan 0.000 0.276 420 P C -0.765 176.545 177.300 0.017 0.000 1.243 420 P CA -0.091 63.017 63.100 0.013 0.000 0.768 420 P CB 1.279 32.987 31.700 0.014 0.000 0.856 421 A N 2.643 125.473 122.820 0.017 0.000 2.259 421 A HA 0.309 4.625 4.320 -0.005 0.000 0.278 421 A C 1.648 179.243 177.584 0.018 0.000 1.107 421 A CA 0.006 52.056 52.037 0.021 0.000 0.828 421 A CB -0.089 18.925 19.000 0.024 0.000 1.111 421 A HN 0.448 nan 8.150 nan 0.000 0.498 422 S N -1.482 114.230 115.700 0.019 0.000 2.383 422 S HA 0.184 4.650 4.470 -0.005 0.000 0.227 422 S C 0.869 175.478 174.600 0.016 0.000 1.026 422 S CA 1.601 59.810 58.200 0.015 0.000 0.981 422 S CB -0.615 62.593 63.200 0.012 0.000 0.818 422 S HN 1.309 nan 8.310 nan 0.000 0.472 423 V N -0.419 119.507 119.914 0.020 0.000 3.130 423 V HA 0.891 5.008 4.120 -0.005 0.000 0.310 423 V C -0.002 176.104 176.094 0.021 0.000 1.158 423 V CA -1.086 61.225 62.300 0.020 0.000 1.029 423 V CB 1.274 33.111 31.823 0.023 0.000 1.057 423 V HN 0.289 nan 8.190 nan 0.000 0.436 424 A N 0.000 122.831 122.820 0.018 0.000 2.254 424 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 424 A CA 0.000 52.047 52.037 0.017 0.000 0.836 424 A CB 0.000 19.008 19.000 0.014 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486