REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3itv_1_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 HMIDQKHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV AGGGGI 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 0.000 175.830 175.800 0.050 0.000 0.967 4 F CA 0.000 58.016 58.000 0.026 0.000 1.383 4 F CB 0.000 39.011 39.000 0.019 0.000 1.145 5 R N 1.175 121.776 120.500 0.168 0.000 2.096 5 R HA 0.066 4.407 4.340 0.002 0.000 0.235 5 R C 0.498 176.932 176.300 0.223 0.000 1.127 5 R CA 1.105 57.321 56.100 0.193 0.000 0.968 5 R CB 0.069 30.428 30.300 0.097 0.000 0.861 5 R HN 0.314 nan 8.270 nan 0.000 0.440 6 I N 0.988 121.662 120.570 0.174 0.000 2.354 6 I HA 0.254 4.425 4.170 0.002 0.000 0.292 6 I C 0.232 176.434 176.117 0.141 0.000 0.989 6 I CA -1.724 59.664 61.300 0.146 0.000 1.188 6 I CB 1.078 39.134 38.000 0.093 0.000 1.342 6 I HN -0.069 nan 8.210 nan 0.000 0.457 7 A N 6.073 128.945 122.820 0.088 0.000 2.567 7 A HA 0.020 4.341 4.320 0.002 0.000 0.240 7 A C 1.274 178.844 177.584 -0.024 0.000 1.053 7 A CA 0.166 52.216 52.037 0.021 0.000 0.755 7 A CB 0.079 19.082 19.000 0.006 0.000 0.978 7 A HN 0.833 nan 8.150 nan 0.000 0.507 8 Q N 0.978 120.697 119.800 -0.134 0.000 2.170 8 Q HA -0.213 4.128 4.340 0.002 0.000 0.203 8 Q C 1.227 177.172 176.000 -0.093 0.000 0.976 8 Q CA 1.642 57.347 55.803 -0.164 0.000 0.858 8 Q CB -0.121 28.400 28.738 -0.362 0.000 0.907 8 Q HN 1.005 nan 8.270 nan 0.000 0.433 9 D N -0.065 120.285 120.400 -0.083 0.000 2.219 9 D HA -0.113 4.529 4.640 0.002 0.000 0.205 9 D C 1.756 178.038 176.300 -0.031 0.000 0.970 9 D CA 0.752 54.720 54.000 -0.054 0.000 0.851 9 D CB -0.388 40.382 40.800 -0.049 0.000 0.943 9 D HN 0.083 nan 8.370 nan 0.000 0.488 10 V N 0.581 120.483 119.914 -0.020 0.000 2.379 10 V HA -0.175 3.947 4.120 0.002 0.000 0.245 10 V C 2.835 178.929 176.094 0.000 0.000 1.044 10 V CA 1.050 63.346 62.300 -0.006 0.000 1.036 10 V CB -0.232 31.594 31.823 0.005 0.000 0.664 10 V HN 0.112 nan 8.190 nan 0.000 0.453 11 V N 0.516 120.433 119.914 0.004 0.000 2.295 11 V HA -0.269 3.852 4.120 0.002 0.000 0.246 11 V C 2.723 178.817 176.094 0.000 0.000 1.049 11 V CA 2.123 64.430 62.300 0.012 0.000 1.024 11 V CB -1.174 30.664 31.823 0.025 0.000 0.648 11 V HN 0.552 nan 8.190 nan 0.000 0.447 12 A N 0.021 122.834 122.820 -0.013 0.000 1.877 12 A HA -0.261 4.060 4.320 0.002 0.000 0.216 12 A C 2.422 179.998 177.584 -0.013 0.000 1.186 12 A CA 2.106 54.133 52.037 -0.017 0.000 0.620 12 A CB -0.598 18.385 19.000 -0.028 0.000 0.822 12 A HN 0.486 nan 8.150 nan 0.000 0.443 13 R N -0.501 119.991 120.500 -0.013 0.000 2.083 13 R HA -0.158 4.184 4.340 0.002 0.000 0.237 13 R C 1.708 178.004 176.300 -0.006 0.000 1.137 13 R CA 1.718 57.812 56.100 -0.011 0.000 0.951 13 R CB -0.195 30.099 30.300 -0.011 0.000 0.851 13 R HN 0.423 nan 8.270 nan 0.000 0.434 14 E N 0.245 120.444 120.200 -0.002 0.000 2.274 14 E HA -0.098 4.254 4.350 0.002 0.000 0.194 14 E C 1.435 178.035 176.600 0.000 0.000 0.996 14 E CA 0.660 57.062 56.400 0.002 0.000 0.840 14 E CB -0.163 29.542 29.700 0.009 0.000 0.772 14 E HN 0.372 nan 8.360 nan 0.000 0.491 15 N N 1.105 119.804 118.700 -0.002 0.000 2.220 15 N HA -0.088 4.654 4.740 0.002 0.000 0.182 15 N C 1.252 176.756 175.510 -0.010 0.000 1.023 15 N CA 0.800 53.846 53.050 -0.006 0.000 0.856 15 N CB -0.187 38.296 38.487 -0.008 0.000 0.997 15 N HN 0.096 nan 8.380 nan 0.000 0.429 16 D N 0.531 120.924 120.400 -0.011 0.000 2.149 16 D HA -0.152 4.489 4.640 0.002 0.000 0.198 16 D C 1.824 178.118 176.300 -0.010 0.000 0.990 16 D CA 0.661 54.653 54.000 -0.012 0.000 0.839 16 D CB -0.098 40.694 40.800 -0.012 0.000 0.948 16 D HN 0.282 nan 8.370 nan 0.000 0.460 17 R N 0.603 121.099 120.500 -0.007 0.000 2.152 17 R HA -0.020 4.322 4.340 0.002 0.000 0.232 17 R C 1.375 177.672 176.300 -0.005 0.000 1.117 17 R CA 0.932 57.028 56.100 -0.006 0.000 0.981 17 R CB 0.210 30.508 30.300 -0.004 0.000 0.870 17 R HN 0.087 nan 8.270 nan 0.000 0.451 18 R N -1.292 119.205 120.500 -0.005 0.000 2.437 18 R HA 0.251 4.593 4.340 0.002 0.000 0.257 18 R C 1.622 177.918 176.300 -0.007 0.000 0.927 18 R CA 0.359 56.456 56.100 -0.004 0.000 1.078 18 R CB 0.741 31.040 30.300 -0.002 0.000 1.161 18 R HN 0.094 nan 8.270 nan 0.000 0.529 19 A N 0.948 123.761 122.820 -0.011 0.000 1.908 19 A HA -0.208 4.113 4.320 0.002 0.000 0.218 19 A C 2.141 179.719 177.584 -0.011 0.000 1.181 19 A CA 2.057 54.084 52.037 -0.016 0.000 0.627 19 A CB -0.517 18.471 19.000 -0.019 0.000 0.818 19 A HN 0.264 nan 8.150 nan 0.000 0.445 20 S N -0.436 115.260 115.700 -0.007 0.000 2.348 20 S HA -0.072 4.400 4.470 0.002 0.000 0.221 20 S C 2.207 176.809 174.600 0.003 0.000 1.033 20 S CA 1.731 59.929 58.200 -0.003 0.000 1.010 20 S CB -0.524 62.674 63.200 -0.003 0.000 0.891 20 S HN 0.859 nan 8.310 nan 0.000 0.442 21 A N 1.259 124.081 122.820 0.002 0.000 1.933 21 A HA 0.008 4.329 4.320 0.002 0.000 0.218 21 A C 2.155 179.748 177.584 0.015 0.000 1.175 21 A CA 1.640 53.681 52.037 0.006 0.000 0.628 21 A CB -0.857 18.144 19.000 0.002 0.000 0.814 21 A HN 0.584 nan 8.150 nan 0.000 0.444 22 L N 0.065 121.296 121.223 0.014 0.000 2.046 22 L HA -0.119 4.222 4.340 0.002 0.000 0.208 22 L C 2.230 179.132 176.870 0.054 0.000 1.077 22 L CA 2.660 57.517 54.840 0.028 0.000 0.747 22 L CB -0.647 41.414 42.059 0.004 0.000 0.896 22 L HN 0.454 nan 8.230 nan 0.000 0.432 23 K N -0.829 119.588 120.400 0.028 0.000 2.063 23 K HA -0.198 4.124 4.320 0.002 0.000 0.208 23 K C 1.956 178.599 176.600 0.071 0.000 1.048 23 K CA 1.593 57.905 56.287 0.042 0.000 0.928 23 K CB -0.047 32.460 32.500 0.013 0.000 0.713 23 K HN 0.348 nan 8.250 nan 0.000 0.442 24 E N 1.123 121.349 120.200 0.043 0.000 2.051 24 E HA -0.180 4.171 4.350 0.002 0.000 0.192 24 E C 1.797 178.420 176.600 0.037 0.000 0.991 24 E CA 1.190 57.610 56.400 0.033 0.000 0.799 24 E CB -0.268 29.441 29.700 0.015 0.000 0.748 24 E HN 0.419 nan 8.360 nan 0.000 0.449 25 D N -0.212 120.215 120.400 0.044 0.000 2.117 25 D HA -0.143 4.499 4.640 0.002 0.000 0.198 25 D C 1.929 178.258 176.300 0.048 0.000 0.982 25 D CA 0.735 54.754 54.000 0.031 0.000 0.828 25 D CB -0.395 40.422 40.800 0.027 0.000 0.967 25 D HN 0.212 nan 8.370 nan 0.000 0.464 26 Y N 1.913 122.197 120.300 -0.026 0.000 2.200 26 Y HA -0.139 4.413 4.550 0.002 0.000 0.290 26 Y C 2.133 178.019 175.900 -0.024 0.000 1.137 26 Y CA 1.521 59.606 58.100 -0.026 0.000 1.163 26 Y CB 0.150 38.598 38.460 -0.021 0.000 0.988 26 Y HN -0.041 nan 8.280 nan 0.000 0.518 27 E N -0.316 119.966 120.200 0.137 0.000 2.106 27 E HA -0.172 4.179 4.350 0.002 0.000 0.192 27 E C 2.323 178.907 176.600 -0.027 0.000 0.984 27 E CA 0.805 57.240 56.400 0.058 0.000 0.806 27 E CB -0.250 29.492 29.700 0.071 0.000 0.750 27 E HN 0.558 nan 8.360 nan 0.000 0.458 28 A N 1.436 124.238 122.820 -0.029 0.000 1.898 28 A HA -0.145 4.176 4.320 0.002 0.000 0.216 28 A C 2.172 179.704 177.584 -0.087 0.000 1.181 28 A CA 0.905 52.913 52.037 -0.048 0.000 0.620 28 A CB -0.476 18.502 19.000 -0.036 0.000 0.819 28 A HN 0.210 nan 8.150 nan 0.000 0.442 29 L N 0.269 121.415 121.223 -0.127 0.000 2.083 29 L HA -0.000 4.341 4.340 0.002 0.000 0.209 29 L C 2.345 179.091 176.870 -0.206 0.000 1.083 29 L CA 2.217 56.954 54.840 -0.172 0.000 0.752 29 L CB -1.107 40.822 42.059 -0.217 0.000 0.899 29 L HN 0.298 nan 8.230 nan 0.000 0.433 30 G N -1.013 107.630 108.800 -0.260 0.000 2.418 30 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 30 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 30 G C 1.593 176.420 174.900 -0.121 0.000 1.158 30 G CA 0.823 45.787 45.100 -0.226 0.000 0.771 30 G HN 0.627 nan 8.290 nan 0.000 0.545 31 A N 1.027 123.793 122.820 -0.089 0.000 1.898 31 A HA -0.099 4.223 4.320 0.002 0.000 0.216 31 A C 2.217 179.765 177.584 -0.061 0.000 1.181 31 A CA 1.861 53.862 52.037 -0.059 0.000 0.620 31 A CB -0.562 18.412 19.000 -0.043 0.000 0.819 31 A HN 0.446 nan 8.150 nan 0.000 0.442 32 N N 0.461 119.117 118.700 -0.073 0.000 2.084 32 N HA -0.115 4.626 4.740 0.002 0.000 0.190 32 N C 1.743 177.212 175.510 -0.069 0.000 1.030 32 N CA 1.611 54.620 53.050 -0.068 0.000 0.849 32 N CB -0.278 38.163 38.487 -0.076 0.000 1.012 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 L N 0.742 121.912 121.223 -0.087 0.000 2.141 33 L HA -0.080 4.261 4.340 0.002 0.000 0.209 33 L C 2.698 179.531 176.870 -0.060 0.000 1.094 33 L CA 1.065 55.857 54.840 -0.080 0.000 0.763 33 L CB -0.501 41.495 42.059 -0.106 0.000 0.908 33 L HN 0.184 nan 8.230 nan 0.000 0.437 34 A N 0.178 122.962 122.820 -0.058 0.000 1.933 34 A HA -0.194 4.128 4.320 0.002 0.000 0.218 34 A C 2.351 179.915 177.584 -0.033 0.000 1.175 34 A CA 1.317 53.330 52.037 -0.042 0.000 0.628 34 A CB -0.436 18.542 19.000 -0.037 0.000 0.814 34 A HN 0.324 nan 8.150 nan 0.000 0.444 35 R N -0.841 119.639 120.500 -0.034 0.000 2.189 35 R HA -0.022 4.320 4.340 0.002 0.000 0.223 35 R C 1.490 177.776 176.300 -0.024 0.000 1.092 35 R CA 1.147 57.231 56.100 -0.027 0.000 0.989 35 R CB -0.136 30.147 30.300 -0.028 0.000 0.876 35 R HN 0.440 nan 8.270 nan 0.000 0.457 36 R N -0.492 119.991 120.500 -0.029 0.000 2.359 36 R HA 0.123 4.464 4.340 0.002 0.000 0.231 36 R C 0.676 176.964 176.300 -0.021 0.000 0.913 36 R CA 0.439 56.525 56.100 -0.023 0.000 1.075 36 R CB 0.834 31.117 30.300 -0.028 0.000 1.087 36 R HN 0.271 nan 8.270 nan 0.000 0.515 37 G N 0.773 109.560 108.800 -0.023 0.000 2.176 37 G HA2 -0.247 3.714 3.960 0.002 0.000 0.252 37 G HA3 -0.247 3.714 3.960 0.002 0.000 0.252 37 G C -0.085 174.800 174.900 -0.024 0.000 1.024 37 G CA 0.156 45.244 45.100 -0.020 0.000 0.755 37 G HN 0.166 nan 8.290 nan 0.000 0.507 38 V N 0.283 120.178 119.914 -0.032 0.000 2.495 38 V HA 0.538 4.659 4.120 0.002 0.000 0.298 38 V C -0.251 175.817 176.094 -0.043 0.000 1.031 38 V CA -0.682 61.596 62.300 -0.038 0.000 0.871 38 V CB 2.007 33.801 31.823 -0.047 0.000 0.988 38 V HN 0.339 nan 8.190 nan 0.000 0.432 39 D N 3.411 123.790 120.400 -0.035 0.000 2.380 39 D HA 0.177 4.819 4.640 0.002 0.000 0.230 39 D C 0.814 177.091 176.300 -0.039 0.000 1.154 39 D CA -0.375 53.607 54.000 -0.030 0.000 0.859 39 D CB 1.211 42.004 40.800 -0.012 0.000 1.045 39 D HN 0.382 nan 8.370 nan 0.000 0.495 40 I N 3.844 124.374 120.570 -0.067 0.000 2.315 40 I HA -0.203 3.968 4.170 0.002 0.000 0.251 40 I C 1.812 177.924 176.117 -0.010 0.000 1.125 40 I CA 1.530 62.769 61.300 -0.102 0.000 1.392 40 I CB -0.235 37.612 38.000 -0.256 0.000 1.065 40 I HN 0.540 nan 8.210 nan 0.000 0.424 41 E N 0.920 121.144 120.200 0.040 0.000 2.110 41 E HA -0.160 4.191 4.350 0.002 0.000 0.193 41 E C 2.126 178.758 176.600 0.053 0.000 0.988 41 E CA 1.606 58.057 56.400 0.086 0.000 0.804 41 E CB -0.488 29.257 29.700 0.075 0.000 0.745 41 E HN 0.519 nan 8.360 nan 0.000 0.458 42 A N -0.000 122.834 122.820 0.024 0.000 1.972 42 A HA -0.097 4.224 4.320 0.002 0.000 0.219 42 A C 2.433 180.021 177.584 0.007 0.000 1.169 42 A CA 1.547 53.594 52.037 0.016 0.000 0.635 42 A CB -0.544 18.458 19.000 0.003 0.000 0.810 42 A HN 0.202 nan 8.150 nan 0.000 0.446 43 V N -0.577 119.330 119.914 -0.012 0.000 2.323 43 V HA -0.181 3.941 4.120 0.002 0.000 0.244 43 V C 2.685 178.779 176.094 -0.001 0.000 1.041 43 V CA 2.346 64.621 62.300 -0.040 0.000 1.025 43 V CB -1.339 30.438 31.823 -0.076 0.000 0.656 43 V HN 0.561 nan 8.190 nan 0.000 0.451 44 T N 0.728 115.309 114.554 0.044 0.000 2.759 44 T HA -0.169 4.182 4.350 0.002 0.000 0.269 44 T C 2.073 176.815 174.700 0.070 0.000 1.042 44 T CA 1.619 63.770 62.100 0.085 0.000 1.140 44 T CB -0.442 68.526 68.868 0.168 0.000 0.864 44 T HN 0.558 nan 8.240 nan 0.000 0.455 45 A N 1.677 124.535 122.820 0.062 0.000 1.933 45 A HA -0.131 4.191 4.320 0.002 0.000 0.218 45 A C 2.281 179.905 177.584 0.067 0.000 1.175 45 A CA 1.505 53.577 52.037 0.058 0.000 0.628 45 A CB -0.365 18.666 19.000 0.052 0.000 0.814 45 A HN 0.452 nan 8.150 nan 0.000 0.444 46 K N -0.627 119.822 120.400 0.081 0.000 2.076 46 K HA 0.018 4.340 4.320 0.002 0.000 0.204 46 K C 1.847 178.583 176.600 0.225 0.000 1.051 46 K CA 1.109 57.486 56.287 0.148 0.000 0.949 46 K CB -0.262 32.327 32.500 0.147 0.000 0.726 46 K HN 0.284 nan 8.250 nan 0.000 0.443 47 V N 2.234 122.253 119.914 0.174 0.000 2.407 47 V HA -0.236 3.885 4.120 0.002 0.000 0.248 47 V C 1.866 178.016 176.094 0.093 0.000 1.055 47 V CA 1.769 64.180 62.300 0.185 0.000 1.049 47 V CB -0.448 31.423 31.823 0.080 0.000 0.662 47 V HN 0.339 nan 8.190 nan 0.000 0.455 48 E N -0.018 120.215 120.200 0.055 0.000 2.204 48 E HA -0.214 4.138 4.350 0.002 0.000 0.195 48 E C 1.809 178.359 176.600 -0.084 0.000 0.990 48 E CA 0.962 57.380 56.400 0.030 0.000 0.821 48 E CB -0.099 29.631 29.700 0.051 0.000 0.750 48 E HN 0.599 nan 8.360 nan 0.000 0.477 49 K N 0.001 120.293 120.400 -0.180 0.000 2.374 49 K HA 0.085 4.406 4.320 0.002 0.000 0.196 49 K C -0.081 175.929 176.600 -0.984 0.000 1.023 49 K CA -0.296 55.682 56.287 -0.515 0.000 1.103 49 K CB 0.272 32.661 32.500 -0.185 0.000 0.848 49 K HN -0.027 nan 8.250 nan 0.000 0.528 50 F N 1.640 121.130 119.950 -0.766 0.000 2.421 50 F HA 0.281 4.809 4.527 0.002 0.000 0.358 50 F C -0.629 174.793 175.800 -0.631 0.000 1.115 50 F CA -0.888 56.693 58.000 -0.698 0.000 1.160 50 F CB 0.311 38.930 39.000 -0.635 0.000 1.123 50 F HN -0.219 nan 8.300 nan 0.000 0.508 51 F N 5.138 124.689 119.950 -0.665 0.000 2.546 51 F HA 0.697 5.226 4.527 0.002 0.000 0.320 51 F C -0.548 174.997 175.800 -0.424 0.000 1.076 51 F CA -1.459 56.316 58.000 -0.376 0.000 0.928 51 F CB 1.609 40.478 39.000 -0.219 0.000 1.189 51 F HN 0.208 nan 8.300 nan 0.000 0.465 52 V N 1.752 121.703 119.914 0.063 0.000 2.733 52 V HA 0.852 4.974 4.120 0.002 0.000 0.306 52 V C -0.789 175.361 176.094 0.092 0.000 1.084 52 V CA -0.779 61.592 62.300 0.118 0.000 0.905 52 V CB 1.553 33.487 31.823 0.185 0.000 1.010 52 V HN 1.065 nan 8.190 nan 0.000 0.424 53 A N 5.566 128.444 122.820 0.096 0.000 2.407 53 A HA 0.687 5.008 4.320 0.002 0.000 0.248 53 A C -0.063 177.517 177.584 -0.006 0.000 1.082 53 A CA 0.191 52.243 52.037 0.026 0.000 0.785 53 A CB 0.814 19.837 19.000 0.038 0.000 1.020 53 A HN 1.860 nan 8.150 nan 0.000 0.489 54 V N 0.187 120.057 119.914 -0.074 0.000 2.532 54 V HA 0.695 4.816 4.120 0.002 0.000 0.295 54 V C -2.575 173.372 176.094 -0.245 0.000 1.041 54 V CA -2.448 59.772 62.300 -0.133 0.000 0.926 54 V CB 1.480 33.228 31.823 -0.126 0.000 0.992 54 V HN 0.779 nan 8.190 nan 0.000 0.457 55 P HA 0.208 nan 4.420 nan 0.000 0.287 55 P C 0.836 177.744 177.300 -0.653 0.000 1.281 55 P CA -0.033 62.477 63.100 -0.983 0.000 0.781 55 P CB 1.790 32.466 31.700 -1.707 0.000 0.903 56 S N 2.950 118.453 115.700 -0.328 0.000 2.399 56 S HA -0.175 4.296 4.470 0.002 0.000 0.231 56 S C 1.438 176.092 174.600 0.089 0.000 1.022 56 S CA 0.697 58.902 58.200 0.008 0.000 0.983 56 S CB -1.380 61.960 63.200 0.233 0.000 0.803 56 S HN 0.693 nan 8.310 nan 0.000 0.480 57 W N 1.614 123.035 121.300 0.201 0.000 3.077 57 W HA 0.591 5.253 4.660 0.002 0.000 0.245 57 W C 1.582 178.145 176.519 0.075 0.000 1.316 57 W CA -0.314 57.106 57.345 0.125 0.000 1.537 57 W CB -0.638 28.963 29.460 0.234 0.000 1.131 57 W HN 0.204 nan 8.180 nan 0.000 0.695 58 G N 1.050 109.714 108.800 -0.227 0.000 2.887 58 G HA2 -0.013 3.949 3.960 0.002 0.000 0.211 58 G HA3 -0.013 3.949 3.960 0.002 0.000 0.211 58 G C 1.121 176.084 174.900 0.105 0.000 1.152 58 G CA 0.715 45.781 45.100 -0.058 0.000 0.769 58 G HN 0.376 nan 8.290 nan 0.000 0.541 59 V N -1.416 118.514 119.914 0.028 0.000 3.461 59 V HA 0.419 4.541 4.120 0.002 0.000 0.267 59 V C 1.201 177.337 176.094 0.070 0.000 1.186 59 V CA 0.199 62.517 62.300 0.031 0.000 1.154 59 V CB -0.514 31.315 31.823 0.010 0.000 0.802 59 V HN 0.191 nan 8.190 nan 0.000 0.474 60 G N -0.055 108.797 108.800 0.086 0.000 2.434 60 G HA2 0.503 4.464 3.960 0.002 0.000 0.330 60 G HA3 0.503 4.464 3.960 0.002 0.000 0.330 60 G C -0.362 174.599 174.900 0.102 0.000 1.155 60 G CA -0.399 44.748 45.100 0.078 0.000 0.917 60 G HN 0.174 nan 8.290 nan 0.000 0.493 61 T N 0.475 115.085 114.554 0.093 0.000 2.901 61 T HA 0.462 4.813 4.350 0.002 0.000 0.301 61 T C 0.980 175.731 174.700 0.085 0.000 1.012 61 T CA 0.520 62.687 62.100 0.112 0.000 1.135 61 T CB 1.168 70.104 68.868 0.113 0.000 0.936 61 T HN 0.711 nan 8.240 nan 0.000 0.539 62 G N 0.765 109.621 108.800 0.094 0.000 2.557 62 G HA2 0.731 4.692 3.960 0.002 0.000 0.302 62 G HA3 0.731 4.692 3.960 0.002 0.000 0.302 62 G C -0.100 174.841 174.900 0.069 0.000 1.311 62 G CA -0.400 44.734 45.100 0.058 0.000 1.030 62 G HN 0.979 nan 8.290 nan 0.000 0.509 63 G N -1.986 106.844 108.800 0.050 0.000 2.721 63 G HA2 0.710 4.672 3.960 0.002 0.000 0.296 63 G HA3 0.710 4.672 3.960 0.002 0.000 0.296 63 G C -0.465 174.475 174.900 0.066 0.000 1.383 63 G CA 0.363 45.499 45.100 0.060 0.000 0.788 63 G HN 1.130 nan 8.290 nan 0.000 0.500 64 T N -3.005 111.600 114.554 0.086 0.000 2.841 64 T HA 0.452 4.803 4.350 0.002 0.000 0.276 64 T C 1.370 176.086 174.700 0.027 0.000 1.003 64 T CA -0.262 61.897 62.100 0.099 0.000 0.995 64 T CB 1.694 70.691 68.868 0.215 0.000 1.260 64 T HN 0.791 nan 8.240 nan 0.000 0.581 65 R N -0.610 119.853 120.500 -0.063 0.000 2.316 65 R HA 0.119 4.461 4.340 0.002 0.000 0.202 65 R C 1.003 177.106 176.300 -0.327 0.000 1.029 65 R CA 1.001 56.971 56.100 -0.216 0.000 1.018 65 R CB -0.682 29.426 30.300 -0.321 0.000 0.888 65 R HN 0.501 nan 8.270 nan 0.000 0.471 66 F N 0.899 120.859 119.950 0.016 0.000 2.446 66 F HA 0.396 4.924 4.527 0.002 0.000 0.292 66 F C 1.096 176.869 175.800 -0.044 0.000 1.096 66 F CA 0.579 58.583 58.000 0.006 0.000 1.438 66 F CB 0.415 39.437 39.000 0.037 0.000 1.107 66 F HN 0.212 nan 8.300 nan 0.000 0.546 67 A N -0.385 122.478 122.820 0.071 0.000 2.549 67 A HA 0.634 4.955 4.320 0.002 0.000 0.291 67 A C -1.252 176.166 177.584 -0.276 0.000 1.034 67 A CA -0.852 51.070 52.037 -0.192 0.000 0.655 67 A CB 0.948 19.710 19.000 -0.396 0.000 1.299 67 A HN 0.051 nan 8.150 nan 0.000 0.427 68 R N 0.281 120.511 120.500 -0.449 0.000 2.532 68 R HA 0.694 5.035 4.340 0.002 0.000 0.297 68 R C -2.096 173.945 176.300 -0.432 0.000 0.984 68 R CA -0.472 55.460 56.100 -0.280 0.000 0.884 68 R CB 0.854 31.079 30.300 -0.126 0.000 1.182 68 R HN 0.582 nan 8.270 nan 0.000 0.442 69 F N 5.950 125.928 119.950 0.048 0.000 2.366 69 F HA 0.344 4.872 4.527 0.002 0.000 0.357 69 F C -1.618 174.208 175.800 0.043 0.000 1.107 69 F CA -1.897 56.130 58.000 0.044 0.000 1.208 69 F CB 1.066 40.093 39.000 0.045 0.000 1.464 69 F HN 0.298 nan 8.300 nan 0.000 0.501 70 P HA 0.167 nan 4.420 nan 0.000 0.269 70 P C 0.322 177.694 177.300 0.119 0.000 1.215 70 P CA 0.112 63.280 63.100 0.113 0.000 0.780 70 P CB 1.433 33.172 31.700 0.066 0.000 0.898 71 G N 0.949 109.810 108.800 0.102 0.000 2.606 71 G HA2 0.546 4.507 3.960 0.002 0.000 0.262 71 G HA3 0.546 4.507 3.960 0.002 0.000 0.262 71 G C -0.333 174.610 174.900 0.073 0.000 1.394 71 G CA -0.392 44.762 45.100 0.090 0.000 1.044 71 G HN 0.662 nan 8.290 nan 0.000 0.553 72 T N -3.497 111.096 114.554 0.065 0.000 2.899 72 T HA 0.460 4.811 4.350 0.002 0.000 0.284 72 T C 1.190 175.920 174.700 0.051 0.000 1.004 72 T CA 0.708 62.837 62.100 0.049 0.000 1.043 72 T CB 1.101 69.991 68.868 0.036 0.000 1.013 72 T HN 2.168 nan 8.240 nan 0.000 0.518 73 G N 1.252 110.072 108.800 0.034 0.000 2.273 73 G HA2 -0.199 3.762 3.960 0.002 0.000 0.280 73 G HA3 -0.199 3.762 3.960 0.002 0.000 0.280 73 G C -0.038 174.895 174.900 0.054 0.000 1.047 73 G CA -0.104 45.013 45.100 0.030 0.000 0.869 73 G HN 0.887 nan 8.290 nan 0.000 0.502 74 E N 0.287 120.520 120.200 0.055 0.000 2.413 74 E HA 0.192 4.543 4.350 0.002 0.000 0.263 74 E C -1.979 174.658 176.600 0.063 0.000 1.015 74 E CA -1.448 54.989 56.400 0.062 0.000 0.916 74 E CB 0.403 30.134 29.700 0.052 0.000 0.947 74 E HN 0.220 nan 8.360 nan 0.000 0.440 75 P HA 0.100 nan 4.420 nan 0.000 0.268 75 P C 0.409 177.752 177.300 0.072 0.000 1.204 75 P CA 0.098 63.247 63.100 0.081 0.000 0.768 75 P CB 0.564 32.317 31.700 0.089 0.000 0.842 76 R N 1.574 122.124 120.500 0.083 0.000 2.119 76 R HA 0.225 4.566 4.340 0.002 0.000 0.222 76 R C 1.244 177.602 176.300 0.096 0.000 1.088 76 R CA 0.918 57.066 56.100 0.081 0.000 0.984 76 R CB -0.057 30.294 30.300 0.085 0.000 0.884 76 R HN 0.664 nan 8.270 nan 0.000 0.447 77 G N -0.826 108.047 108.800 0.121 0.000 2.494 77 G HA2 0.105 4.066 3.960 0.002 0.000 0.308 77 G HA3 0.105 4.066 3.960 0.002 0.000 0.308 77 G C -0.304 174.664 174.900 0.113 0.000 1.263 77 G CA -0.701 44.477 45.100 0.130 0.000 0.840 77 G HN -0.019 nan 8.290 nan 0.000 0.479 78 I N -0.290 120.313 120.570 0.054 0.000 2.361 78 I HA 0.063 4.234 4.170 0.002 0.000 0.251 78 I C 2.203 178.241 176.117 -0.132 0.000 1.133 78 I CA 1.429 62.694 61.300 -0.059 0.000 1.413 78 I CB -0.427 37.465 38.000 -0.180 0.000 1.073 78 I HN 0.383 nan 8.210 nan 0.000 0.424 79 F N 0.598 120.615 119.950 0.112 0.000 2.186 79 F HA -0.153 4.375 4.527 0.002 0.000 0.299 79 F C 2.324 178.180 175.800 0.093 0.000 1.090 79 F CA 1.474 59.534 58.000 0.100 0.000 1.307 79 F CB -0.814 38.236 39.000 0.082 0.000 1.019 79 F HN 0.091 nan 8.300 nan 0.000 0.489 80 D N 0.229 120.773 120.400 0.241 0.000 2.144 80 D HA -0.114 4.528 4.640 0.002 0.000 0.200 80 D C 2.107 178.493 176.300 0.143 0.000 0.978 80 D CA 1.063 55.168 54.000 0.175 0.000 0.833 80 D CB -0.248 40.637 40.800 0.142 0.000 0.961 80 D HN 0.224 nan 8.370 nan 0.000 0.470 81 K N 0.210 120.679 120.400 0.115 0.000 2.057 81 K HA -0.057 4.264 4.320 0.002 0.000 0.207 81 K C 2.274 178.914 176.600 0.067 0.000 1.049 81 K CA 0.618 56.957 56.287 0.087 0.000 0.931 81 K CB -0.104 32.446 32.500 0.083 0.000 0.714 81 K HN 0.154 nan 8.250 nan 0.000 0.440 82 L N 1.016 122.279 121.223 0.067 0.000 2.093 82 L HA -0.205 4.136 4.340 0.002 0.000 0.208 82 L C 1.835 178.737 176.870 0.054 0.000 1.085 82 L CA 1.030 55.897 54.840 0.045 0.000 0.755 82 L CB -0.456 41.641 42.059 0.062 0.000 0.904 82 L HN 0.166 nan 8.230 nan 0.000 0.435 83 D N 0.116 120.581 120.400 0.110 0.000 2.123 83 D HA -0.182 4.460 4.640 0.002 0.000 0.196 83 D C 1.777 178.154 176.300 0.128 0.000 0.992 83 D CA 1.227 55.306 54.000 0.132 0.000 0.833 83 D CB -0.162 40.748 40.800 0.185 0.000 0.954 83 D HN 0.285 nan 8.370 nan 0.000 0.455 84 D N -0.507 119.973 120.400 0.133 0.000 2.149 84 D HA -0.067 4.574 4.640 0.002 0.000 0.201 84 D C 2.128 178.406 176.300 -0.037 0.000 0.972 84 D CA 0.413 54.468 54.000 0.093 0.000 0.835 84 D CB -0.499 40.381 40.800 0.132 0.000 0.966 84 D HN 0.211 nan 8.370 nan 0.000 0.476 85 C N 1.061 120.339 119.300 -0.035 0.000 2.422 85 C HA 0.001 4.462 4.460 0.002 0.000 0.279 85 C C 2.835 177.761 174.990 -0.107 0.000 1.305 85 C CA 0.619 59.586 59.018 -0.085 0.000 1.757 85 C CB -0.977 26.712 27.740 -0.085 0.000 1.962 85 C HN 0.351 nan 8.230 nan 0.000 0.499 86 A N 0.214 122.982 122.820 -0.086 0.000 1.972 86 A HA -0.092 4.230 4.320 0.002 0.000 0.219 86 A C 2.245 179.758 177.584 -0.119 0.000 1.169 86 A CA 1.961 53.937 52.037 -0.101 0.000 0.635 86 A CB -0.555 18.405 19.000 -0.066 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.446 87 V N 0.608 120.429 119.914 -0.156 0.000 2.358 87 V HA -0.229 3.893 4.120 0.002 0.000 0.246 87 V C 2.432 178.428 176.094 -0.164 0.000 1.047 87 V CA 1.649 63.824 62.300 -0.210 0.000 1.035 87 V CB -0.619 30.951 31.823 -0.422 0.000 0.658 87 V HN 0.521 nan 8.190 nan 0.000 0.452 88 I N 0.328 120.795 120.570 -0.172 0.000 2.163 88 I HA -0.267 3.904 4.170 0.002 0.000 0.243 88 I C 2.576 178.628 176.117 -0.108 0.000 1.085 88 I CA 2.025 63.234 61.300 -0.153 0.000 1.347 88 I CB -1.215 36.694 38.000 -0.151 0.000 1.044 88 I HN 0.429 nan 8.210 nan 0.000 0.408 89 Q N 1.351 121.084 119.800 -0.111 0.000 2.079 89 Q HA -0.231 4.111 4.340 0.002 0.000 0.200 89 Q C 2.244 178.198 176.000 -0.077 0.000 0.974 89 Q CA 1.858 57.600 55.803 -0.100 0.000 0.840 89 Q CB -0.475 28.180 28.738 -0.139 0.000 0.898 89 Q HN 0.539 nan 8.270 nan 0.000 0.430 90 Q N -0.583 119.170 119.800 -0.077 0.000 2.096 90 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 90 Q C 1.901 177.897 176.000 -0.007 0.000 0.982 90 Q CA 1.696 57.475 55.803 -0.039 0.000 0.850 90 Q CB -0.063 28.663 28.738 -0.020 0.000 0.901 90 Q HN 0.539 nan 8.270 nan 0.000 0.422 91 L N -0.395 120.815 121.223 -0.021 0.000 2.162 91 L HA -0.031 4.310 4.340 0.002 0.000 0.205 91 L C 2.562 179.427 176.870 -0.007 0.000 1.086 91 L CA 1.445 56.282 54.840 -0.006 0.000 0.778 91 L CB -0.330 41.722 42.059 -0.012 0.000 0.928 91 L HN 0.377 nan 8.230 nan 0.000 0.446 92 T N -4.901 109.642 114.554 -0.019 0.000 3.040 92 T HA 0.055 4.406 4.350 0.002 0.000 0.252 92 T C 1.170 175.890 174.700 0.032 0.000 1.064 92 T CA -0.325 61.775 62.100 -0.001 0.000 1.110 92 T CB 0.217 69.077 68.868 -0.014 0.000 0.921 92 T HN 0.106 nan 8.240 nan 0.000 0.480 93 R N 0.315 120.830 120.500 0.025 0.000 3.953 93 R HA -0.160 4.181 4.340 0.002 0.000 0.340 93 R C 0.891 177.288 176.300 0.162 0.000 1.195 93 R CA 0.908 57.044 56.100 0.060 0.000 0.929 93 R CB -2.408 27.942 30.300 0.083 0.000 1.402 93 R HN 0.712 nan 8.270 nan 0.000 0.540 94 A N -0.211 122.691 122.820 0.136 0.000 2.431 94 A HA 0.177 4.498 4.320 0.002 0.000 0.239 94 A C 0.872 178.562 177.584 0.177 0.000 1.230 94 A CA 0.833 53.023 52.037 0.254 0.000 0.928 94 A CB 0.444 19.544 19.000 0.167 0.000 1.006 94 A HN 0.292 nan 8.150 nan 0.000 0.520 95 T N -2.570 111.994 114.554 0.018 0.000 3.585 95 T HA 0.335 4.686 4.350 0.002 0.000 0.252 95 T C -1.852 172.748 174.700 -0.166 0.000 1.382 95 T CA -0.986 61.080 62.100 -0.057 0.000 1.584 95 T CB 0.921 69.754 68.868 -0.060 0.000 0.892 95 T HN 0.101 nan 8.240 nan 0.000 0.671 96 P HA 0.009 nan 4.420 nan 0.000 0.226 96 P C -0.208 176.909 177.300 -0.306 0.000 1.153 96 P CA 0.528 63.411 63.100 -0.360 0.000 0.777 96 P CB 0.237 31.577 31.700 -0.600 0.000 0.794 97 N N -0.268 118.285 118.700 -0.246 0.000 2.319 97 N HA 0.332 5.074 4.740 0.002 0.000 0.305 97 N C -0.828 174.579 175.510 -0.171 0.000 1.103 97 N CA -0.608 52.307 53.050 -0.224 0.000 0.815 97 N CB 2.712 41.105 38.487 -0.156 0.000 1.288 97 N HN -0.240 nan 8.380 nan 0.000 0.493 98 V N 0.797 120.595 119.914 -0.194 0.000 2.628 98 V HA 0.391 4.512 4.120 0.002 0.000 0.306 98 V C 0.059 176.187 176.094 0.056 0.000 1.045 98 V CA -0.706 61.538 62.300 -0.094 0.000 0.905 98 V CB 1.816 33.572 31.823 -0.113 0.000 0.997 98 V HN 0.598 nan 8.190 nan 0.000 0.436 99 S N 5.382 121.115 115.700 0.055 0.000 2.438 99 S HA 0.641 5.113 4.470 0.002 0.000 0.293 99 S C -0.345 174.440 174.600 0.308 0.000 1.141 99 S CA -0.478 57.828 58.200 0.177 0.000 1.080 99 S CB 0.567 63.864 63.200 0.163 0.000 0.978 99 S HN 0.470 nan 8.310 nan 0.000 0.479 100 L N 3.336 124.769 121.223 0.351 0.000 2.360 100 L HA 0.500 4.841 4.340 0.002 0.000 0.271 100 L C 0.151 177.273 176.870 0.420 0.000 1.057 100 L CA -0.726 54.343 54.840 0.382 0.000 0.803 100 L CB 0.784 42.977 42.059 0.225 0.000 1.207 100 L HN 0.583 nan 8.230 nan 0.000 0.445 101 H N 3.264 122.573 119.070 0.398 0.000 2.547 101 H HA 0.470 5.027 4.556 0.002 0.000 0.342 101 H C -1.024 174.343 175.328 0.066 0.000 1.048 101 H CA -0.544 55.611 56.048 0.179 0.000 1.204 101 H CB 1.868 31.719 29.762 0.148 0.000 1.493 101 H HN 0.234 nan 8.280 nan 0.000 0.511 102 I N 6.713 127.335 120.570 0.086 0.000 2.441 102 I HA 0.188 4.360 4.170 0.002 0.000 0.295 102 I C -1.605 174.544 176.117 0.054 0.000 0.994 102 I CA -2.615 58.735 61.300 0.084 0.000 1.144 102 I CB 1.849 39.865 38.000 0.027 0.000 1.314 102 I HN 0.459 nan 8.210 nan 0.000 0.445 103 P HA -0.039 nan 4.420 nan 0.000 0.249 103 P C 1.149 178.577 177.300 0.214 0.000 1.229 103 P CA 0.482 63.646 63.100 0.107 0.000 0.788 103 P CB 0.210 31.966 31.700 0.093 0.000 1.072 104 W N 2.007 123.381 121.300 0.124 0.000 2.304 104 W HA -0.131 4.530 4.660 0.002 0.000 0.315 104 W C 0.980 177.568 176.519 0.115 0.000 1.233 104 W CA 1.211 58.623 57.345 0.111 0.000 1.261 104 W CB -1.752 27.784 29.460 0.127 0.000 1.150 104 W HN 0.121 nan 8.180 nan 0.000 0.494 105 D N -0.027 120.591 120.400 0.364 0.000 2.395 105 D HA 0.023 4.665 4.640 0.002 0.000 0.226 105 D C 0.275 176.640 176.300 0.108 0.000 1.146 105 D CA 0.074 54.200 54.000 0.211 0.000 0.830 105 D CB -0.170 40.760 40.800 0.218 0.000 0.958 105 D HN -0.104 nan 8.370 nan 0.000 0.501 106 K N 1.558 122.032 120.400 0.124 0.000 2.451 106 K HA 0.336 4.658 4.320 0.002 0.000 0.280 106 K C -0.508 176.135 176.600 0.073 0.000 1.020 106 K CA -0.003 56.332 56.287 0.080 0.000 1.008 106 K CB 0.327 32.882 32.500 0.091 0.000 0.917 106 K HN 0.089 nan 8.250 nan 0.000 0.478 107 A N 3.470 126.321 122.820 0.051 0.000 2.540 107 A HA 0.275 4.596 4.320 0.002 0.000 0.291 107 A C -1.583 176.051 177.584 0.085 0.000 1.083 107 A CA -0.827 51.269 52.037 0.098 0.000 0.650 107 A CB 0.517 19.561 19.000 0.074 0.000 1.292 107 A HN 0.727 nan 8.150 nan 0.000 0.435 108 D N 0.817 121.302 120.400 0.142 0.000 2.412 108 D HA 0.326 4.968 4.640 0.002 0.000 0.257 108 D C -1.507 174.837 176.300 0.074 0.000 1.217 108 D CA -0.795 53.265 54.000 0.100 0.000 0.897 108 D CB 0.867 41.736 40.800 0.114 0.000 1.132 108 D HN 0.111 nan 8.370 nan 0.000 0.493 109 P HA -0.211 nan 4.420 nan 0.000 0.216 109 P C 0.794 178.093 177.300 -0.002 0.000 1.154 109 P CA 1.621 64.703 63.100 -0.031 0.000 0.865 109 P CB 0.173 31.851 31.700 -0.037 0.000 0.789 110 K N -0.378 120.042 120.400 0.033 0.000 2.097 110 K HA -0.137 4.185 4.320 0.002 0.000 0.205 110 K C 2.040 178.697 176.600 0.094 0.000 1.050 110 K CA 1.219 57.537 56.287 0.051 0.000 0.938 110 K CB -0.305 32.221 32.500 0.044 0.000 0.718 110 K HN 0.308 nan 8.250 nan 0.000 0.442 111 E N 0.955 121.238 120.200 0.138 0.000 2.072 111 E HA -0.122 4.229 4.350 0.002 0.000 0.190 111 E C 2.141 178.937 176.600 0.327 0.000 0.982 111 E CA 0.724 57.264 56.400 0.232 0.000 0.803 111 E CB -0.076 29.806 29.700 0.302 0.000 0.755 111 E HN 0.226 nan 8.360 nan 0.000 0.453 112 L N 1.010 122.363 121.223 0.216 0.000 2.017 112 L HA -0.216 4.125 4.340 0.002 0.000 0.208 112 L C 2.603 179.602 176.870 0.215 0.000 1.073 112 L CA 1.165 56.071 54.840 0.110 0.000 0.745 112 L CB -0.388 41.577 42.059 -0.157 0.000 0.894 112 L HN 0.032 nan 8.230 nan 0.000 0.432 113 K N 0.538 121.010 120.400 0.121 0.000 2.103 113 K HA -0.159 4.163 4.320 0.002 0.000 0.207 113 K C 1.977 178.704 176.600 0.211 0.000 1.048 113 K CA 1.645 58.058 56.287 0.209 0.000 0.930 113 K CB -0.377 32.184 32.500 0.101 0.000 0.716 113 K HN 0.264 nan 8.250 nan 0.000 0.444 114 A N 0.495 123.417 122.820 0.169 0.000 1.877 114 A HA -0.142 4.180 4.320 0.002 0.000 0.216 114 A C 2.202 179.877 177.584 0.152 0.000 1.186 114 A CA 1.872 53.991 52.037 0.138 0.000 0.620 114 A CB -0.601 18.470 19.000 0.117 0.000 0.822 114 A HN 0.321 nan 8.150 nan 0.000 0.443 115 R N 0.055 120.688 120.500 0.222 0.000 2.081 115 R HA -0.037 4.304 4.340 0.002 0.000 0.235 115 R C 2.138 178.522 176.300 0.141 0.000 1.131 115 R CA 1.915 58.145 56.100 0.216 0.000 0.960 115 R CB -1.317 29.198 30.300 0.359 0.000 0.856 115 R HN 0.393 nan 8.270 nan 0.000 0.436 116 G N 0.281 109.187 108.800 0.176 0.000 2.421 116 G HA2 -0.248 3.714 3.960 0.002 0.000 0.216 116 G HA3 -0.248 3.714 3.960 0.002 0.000 0.216 116 G C 1.000 175.880 174.900 -0.033 0.000 1.171 116 G CA 0.995 46.100 45.100 0.009 0.000 0.775 116 G HN 0.355 nan 8.290 nan 0.000 0.543 117 D N 1.098 121.520 120.400 0.036 0.000 2.144 117 D HA -0.060 4.582 4.640 0.002 0.000 0.199 117 D C 2.750 179.038 176.300 -0.020 0.000 0.984 117 D CA 1.218 55.220 54.000 0.002 0.000 0.834 117 D CB -0.322 40.499 40.800 0.035 0.000 0.955 117 D HN 0.340 nan 8.370 nan 0.000 0.465 118 A N 0.337 123.159 122.820 0.003 0.000 2.014 118 A HA -0.015 4.307 4.320 0.002 0.000 0.218 118 A C 2.228 179.779 177.584 -0.055 0.000 1.163 118 A CA 0.578 52.608 52.037 -0.012 0.000 0.652 118 A CB -0.398 18.616 19.000 0.023 0.000 0.808 118 A HN 0.193 nan 8.150 nan 0.000 0.449 119 L N -1.418 119.768 121.223 -0.061 0.000 2.567 119 L HA 0.229 4.571 4.340 0.002 0.000 0.225 119 L C 1.463 178.238 176.870 -0.158 0.000 1.119 119 L CA 0.511 55.290 54.840 -0.102 0.000 0.871 119 L CB 0.005 42.024 42.059 -0.067 0.000 1.036 119 L HN 0.541 nan 8.230 nan 0.000 0.459 120 G N 1.105 109.813 108.800 -0.153 0.000 2.182 120 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 120 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 120 G C -0.232 174.543 174.900 -0.208 0.000 1.042 120 G CA -0.135 44.860 45.100 -0.176 0.000 0.775 120 G HN 0.210 nan 8.290 nan 0.000 0.501 121 L N -0.421 120.663 121.223 -0.232 0.000 2.354 121 L HA 0.835 5.176 4.340 0.002 0.000 0.269 121 L C 0.934 177.541 176.870 -0.439 0.000 1.005 121 L CA -0.569 54.073 54.840 -0.329 0.000 0.819 121 L CB 2.087 43.935 42.059 -0.353 0.000 1.311 121 L HN 0.247 nan 8.230 nan 0.000 0.423 122 G N 0.540 109.061 108.800 -0.465 0.000 2.820 122 G HA2 0.734 4.696 3.960 0.002 0.000 0.291 122 G HA3 0.734 4.696 3.960 0.002 0.000 0.291 122 G C -1.521 172.975 174.900 -0.674 0.000 1.323 122 G CA -0.428 44.406 45.100 -0.443 0.000 1.055 122 G HN 0.277 nan 8.290 nan 0.000 0.520 123 F N -0.066 119.847 119.950 -0.061 0.000 2.507 123 F HA 0.365 4.894 4.527 0.002 0.000 0.325 123 F C 0.460 176.220 175.800 -0.066 0.000 1.116 123 F CA -0.799 57.172 58.000 -0.049 0.000 0.930 123 F CB 2.228 41.211 39.000 -0.029 0.000 1.146 123 F HN 0.360 nan 8.300 nan 0.000 0.447 124 D N 1.193 121.657 120.400 0.106 0.000 2.475 124 D HA 0.499 5.140 4.640 0.002 0.000 0.286 124 D C -0.126 176.199 176.300 0.041 0.000 1.205 124 D CA -0.273 53.754 54.000 0.045 0.000 1.092 124 D CB 1.286 42.117 40.800 0.052 0.000 1.147 124 D HN 0.604 nan 8.370 nan 0.000 0.575 125 A N 0.665 123.517 122.820 0.054 0.000 2.531 125 A HA 0.171 4.493 4.320 0.002 0.000 0.236 125 A C 0.591 178.228 177.584 0.089 0.000 1.062 125 A CA 0.081 52.139 52.037 0.034 0.000 0.760 125 A CB 0.040 19.150 19.000 0.183 0.000 0.995 125 A HN 0.410 nan 8.150 nan 0.000 0.501 126 M N 2.174 121.794 119.600 0.034 0.000 2.241 126 M HA 0.206 4.687 4.480 0.002 0.000 0.335 126 M C 0.049 176.376 176.300 0.045 0.000 1.122 126 M CA 0.188 55.528 55.300 0.067 0.000 1.164 126 M CB 0.163 32.814 32.600 0.085 0.000 1.459 126 M HN 0.663 nan 8.290 nan 0.000 0.461 127 N N 0.927 119.589 118.700 -0.063 0.000 2.399 127 N HA 0.317 5.058 4.740 0.002 0.000 0.284 127 N C -0.884 174.396 175.510 -0.384 0.000 1.025 127 N CA -0.228 52.657 53.050 -0.276 0.000 0.885 127 N CB 1.867 39.967 38.487 -0.644 0.000 1.339 127 N HN 0.632 nan 8.380 nan 0.000 0.487 128 S N 1.531 117.130 115.700 -0.168 0.000 2.652 128 S HA 0.344 4.816 4.470 0.002 0.000 0.270 128 S C -0.013 174.615 174.600 0.047 0.000 1.243 128 S CA -0.710 57.486 58.200 -0.005 0.000 0.999 128 S CB 1.562 64.782 63.200 0.034 0.000 0.973 128 S HN 0.551 nan 8.310 nan 0.000 0.544 129 N N 0.778 119.531 118.700 0.087 0.000 2.617 129 N HA 0.248 4.989 4.740 0.002 0.000 0.263 129 N C -0.621 174.437 175.510 -0.752 0.000 1.074 129 N CA -0.368 52.355 53.050 -0.544 0.000 0.841 129 N CB 1.288 39.303 38.487 -0.786 0.000 1.221 129 N HN 0.856 nan 8.380 nan 0.000 0.529 130 T N -0.008 114.151 114.554 -0.659 0.000 3.331 130 T HA 0.226 4.578 4.350 0.002 0.000 0.282 130 T C 0.392 174.711 174.700 -0.634 0.000 1.010 130 T CA -0.492 61.075 62.100 -0.889 0.000 0.928 130 T CB -1.203 67.042 68.868 -1.039 0.000 1.154 130 T HN 0.257 nan 8.240 nan 0.000 0.516 131 F N 0.389 120.183 119.950 -0.261 0.000 2.683 131 F HA 0.667 5.195 4.527 0.002 0.000 0.306 131 F C 0.122 175.923 175.800 0.000 0.000 1.102 131 F CA -1.099 56.798 58.000 -0.172 0.000 1.244 131 F CB -0.222 38.637 39.000 -0.236 0.000 1.029 131 F HN 0.311 nan 8.300 nan 0.000 0.545 132 S N -1.312 114.351 115.700 -0.062 0.000 2.565 132 S HA 0.480 4.951 4.470 0.002 0.000 0.269 132 S C -1.766 172.863 174.600 0.049 0.000 1.153 132 S CA -0.949 57.282 58.200 0.052 0.000 0.835 132 S CB 2.058 65.294 63.200 0.061 0.000 1.122 132 S HN 0.011 nan 8.310 nan 0.000 0.462 133 D N 1.229 121.646 120.400 0.029 0.000 2.177 133 D HA 0.699 5.340 4.640 0.002 0.000 0.247 133 D C 0.053 176.330 176.300 -0.038 0.000 1.063 133 D CA 0.011 53.983 54.000 -0.047 0.000 0.867 133 D CB 1.721 42.473 40.800 -0.081 0.000 1.168 133 D HN 0.858 nan 8.370 nan 0.000 0.445 134 A N 2.886 125.665 122.820 -0.068 0.000 2.294 134 A HA 0.675 4.996 4.320 0.002 0.000 0.330 134 A C -2.373 175.186 177.584 -0.041 0.000 1.133 134 A CA -1.387 50.630 52.037 -0.033 0.000 0.836 134 A CB 0.345 19.323 19.000 -0.036 0.000 1.190 134 A HN 0.322 nan 8.150 nan 0.000 0.492 135 P HA 0.319 nan 4.420 nan 0.000 0.268 135 P C 0.917 178.195 177.300 -0.036 0.000 1.205 135 P CA 1.743 64.830 63.100 -0.021 0.000 0.771 135 P CB 0.653 32.352 31.700 -0.001 0.000 0.858 136 G N 1.160 109.930 108.800 -0.049 0.000 2.162 136 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 136 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 136 G C 0.274 175.120 174.900 -0.090 0.000 0.976 136 G CA -0.026 45.038 45.100 -0.059 0.000 0.655 136 G HN 0.666 nan 8.290 nan 0.000 0.533 137 Q N 0.055 119.787 119.800 -0.113 0.000 2.289 137 Q HA 0.597 4.939 4.340 0.002 0.000 0.273 137 Q C 1.711 177.583 176.000 -0.215 0.000 1.029 137 Q CA 0.554 56.257 55.803 -0.166 0.000 0.896 137 Q CB 0.767 29.378 28.738 -0.211 0.000 1.182 137 Q HN 0.645 nan 8.270 nan 0.000 0.385 138 A N 5.102 127.762 122.820 -0.267 0.000 1.898 138 A HA -0.071 4.250 4.320 0.002 0.000 0.216 138 A C 0.200 177.413 177.584 -0.618 0.000 1.181 138 A CA 1.034 52.811 52.037 -0.434 0.000 0.620 138 A CB -0.001 18.696 19.000 -0.505 0.000 0.819 138 A HN 0.793 nan 8.150 nan 0.000 0.442 139 H N -0.718 118.216 119.070 -0.228 0.000 2.529 139 H HA 0.434 4.991 4.556 0.002 0.000 0.348 139 H C -0.655 174.414 175.328 -0.431 0.000 1.079 139 H CA -0.533 55.352 56.048 -0.272 0.000 1.198 139 H CB 1.531 31.136 29.762 -0.261 0.000 1.521 139 H HN 0.240 nan 8.280 nan 0.000 0.514 140 S N 1.748 117.334 115.700 -0.190 0.000 2.580 140 S HA 0.093 4.565 4.470 0.002 0.000 0.274 140 S C 0.060 174.553 174.600 -0.179 0.000 1.329 140 S CA -0.376 57.683 58.200 -0.235 0.000 1.036 140 S CB 0.268 63.414 63.200 -0.090 0.000 0.919 140 S HN 0.451 nan 8.310 nan 0.000 0.515 141 Y N 2.723 123.020 120.300 -0.005 0.000 2.532 141 Y HA 0.305 4.857 4.550 0.002 0.000 0.283 141 Y C 1.787 177.700 175.900 0.022 0.000 1.181 141 Y CA -0.509 57.610 58.100 0.031 0.000 1.256 141 Y CB -0.482 37.962 38.460 -0.027 0.000 1.112 141 Y HN 0.738 nan 8.280 nan 0.000 0.521 142 K N 0.046 120.476 120.400 0.050 0.000 2.059 142 K HA -0.226 4.095 4.320 0.002 0.000 0.212 142 K C 0.285 176.742 176.600 -0.238 0.000 1.050 142 K CA 1.961 58.134 56.287 -0.190 0.000 0.927 142 K CB -0.188 32.030 32.500 -0.471 0.000 0.714 142 K HN 0.309 nan 8.250 nan 0.000 0.447 143 Y N -0.204 120.206 120.300 0.183 0.000 2.571 143 Y HA 0.345 4.897 4.550 0.002 0.000 0.275 143 Y C 0.604 176.501 175.900 -0.005 0.000 1.179 143 Y CA 0.155 58.279 58.100 0.040 0.000 1.242 143 Y CB 0.999 39.405 38.460 -0.089 0.000 1.126 143 Y HN 0.317 nan 8.280 nan 0.000 0.524 144 G N -0.712 108.252 108.800 0.273 0.000 2.354 144 G HA2 0.223 4.184 3.960 0.002 0.000 0.582 144 G HA3 0.223 4.184 3.960 0.002 0.000 0.582 144 G C -0.038 175.069 174.900 0.346 0.000 1.316 144 G CA -0.240 44.993 45.100 0.222 0.000 0.995 144 G HN 0.288 nan 8.290 nan 0.000 0.573 145 S N -1.265 114.526 115.700 0.151 0.000 4.002 145 S HA 0.351 4.822 4.470 0.002 0.000 0.167 145 S C 2.000 176.635 174.600 0.057 0.000 0.914 145 S CA 0.577 58.785 58.200 0.013 0.000 1.110 145 S CB -0.244 62.647 63.200 -0.516 0.000 1.714 145 S HN 0.908 nan 8.310 nan 0.000 0.858 146 L N 2.807 124.022 121.223 -0.014 0.000 2.265 146 L HA 0.059 4.401 4.340 0.002 0.000 0.215 146 L C 2.084 179.001 176.870 0.080 0.000 1.117 146 L CA 1.469 56.309 54.840 -0.001 0.000 0.782 146 L CB -0.495 41.518 42.059 -0.077 0.000 0.914 146 L HN 0.713 nan 8.230 nan 0.000 0.441 147 S N -3.255 112.537 115.700 0.154 0.000 2.593 147 S HA 0.059 4.531 4.470 0.002 0.000 0.236 147 S C 0.647 175.339 174.600 0.154 0.000 0.991 147 S CA -0.623 57.680 58.200 0.171 0.000 0.963 147 S CB -0.304 63.025 63.200 0.215 0.000 0.865 147 S HN 0.293 nan 8.310 nan 0.000 0.488 148 H N 2.801 121.921 119.070 0.083 0.000 2.948 148 H HA 0.063 4.621 4.556 0.003 0.000 0.351 148 H C 1.610 176.973 175.328 0.057 0.000 1.079 148 H CA 1.678 57.781 56.048 0.092 0.000 1.407 148 H CB 1.467 31.296 29.762 0.112 0.000 1.373 148 H HN 0.450 nan 8.280 nan 0.000 0.605 149 T N 0.992 115.588 114.554 0.069 0.000 2.915 149 T HA -0.156 4.195 4.350 0.002 0.000 0.269 149 T C 0.947 175.764 174.700 0.196 0.000 1.071 149 T CA 0.614 62.774 62.100 0.100 0.000 1.132 149 T CB -0.077 68.785 68.868 -0.010 0.000 0.878 149 T HN 0.408 nan 8.240 nan 0.000 0.479 150 N N 1.103 120.063 118.700 0.432 0.000 2.430 150 N HA 0.535 5.276 4.740 0.002 0.000 0.265 150 N C 1.118 176.624 175.510 -0.007 0.000 1.100 150 N CA 0.341 53.465 53.050 0.122 0.000 0.961 150 N CB 1.047 39.518 38.487 -0.027 0.000 1.075 150 N HN 0.234 nan 8.380 nan 0.000 0.478 151 A N 3.924 126.725 122.820 -0.031 0.000 1.908 151 A HA -0.167 4.155 4.320 0.002 0.000 0.218 151 A C 2.077 179.598 177.584 -0.106 0.000 1.181 151 A CA 2.021 54.029 52.037 -0.048 0.000 0.627 151 A CB -1.142 17.836 19.000 -0.037 0.000 0.818 151 A HN 0.764 nan 8.150 nan 0.000 0.445 152 A N -1.220 121.482 122.820 -0.195 0.000 1.972 152 A HA -0.065 4.257 4.320 0.002 0.000 0.219 152 A C 2.277 179.635 177.584 -0.377 0.000 1.169 152 A CA 2.237 54.101 52.037 -0.288 0.000 0.635 152 A CB -1.123 17.627 19.000 -0.417 0.000 0.810 152 A HN 0.451 nan 8.150 nan 0.000 0.446 153 T N -0.349 113.926 114.554 -0.466 0.000 2.777 153 T HA -0.097 4.254 4.350 0.002 0.000 0.266 153 T C 2.039 176.715 174.700 -0.040 0.000 1.040 153 T CA 1.326 63.236 62.100 -0.317 0.000 1.141 153 T CB -0.209 68.321 68.868 -0.564 0.000 0.868 153 T HN 0.512 nan 8.240 nan 0.000 0.444 154 R N 1.124 121.606 120.500 -0.031 0.000 2.096 154 R HA 0.053 4.394 4.340 0.002 0.000 0.235 154 R C 2.822 179.127 176.300 0.007 0.000 1.127 154 R CA 1.256 57.368 56.100 0.021 0.000 0.968 154 R CB -0.490 29.820 30.300 0.017 0.000 0.861 154 R HN 0.359 nan 8.270 nan 0.000 0.440 155 A N 1.189 124.000 122.820 -0.015 0.000 1.902 155 A HA -0.238 4.083 4.320 0.002 0.000 0.217 155 A C 2.134 179.736 177.584 0.031 0.000 1.181 155 A CA 1.358 53.392 52.037 -0.005 0.000 0.623 155 A CB -0.492 18.498 19.000 -0.017 0.000 0.818 155 A HN 0.383 nan 8.150 nan 0.000 0.443 156 Q N -0.498 119.340 119.800 0.062 0.000 2.084 156 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 156 Q C 2.147 178.246 176.000 0.166 0.000 0.978 156 Q CA 1.572 57.446 55.803 0.119 0.000 0.844 156 Q CB -0.331 28.500 28.738 0.155 0.000 0.898 156 Q HN 0.592 nan 8.270 nan 0.000 0.426 157 A N -0.043 122.882 122.820 0.176 0.000 1.930 157 A HA -0.103 4.218 4.320 0.002 0.000 0.217 157 A C 2.196 179.818 177.584 0.062 0.000 1.175 157 A CA 1.357 53.459 52.037 0.108 0.000 0.627 157 A CB -0.630 18.354 19.000 -0.027 0.000 0.815 157 A HN 0.301 nan 8.150 nan 0.000 0.443 158 V N 0.143 120.071 119.914 0.023 0.000 2.295 158 V HA -0.242 3.879 4.120 0.002 0.000 0.246 158 V C 2.633 178.723 176.094 -0.006 0.000 1.049 158 V CA 2.438 64.729 62.300 -0.015 0.000 1.024 158 V CB -0.670 31.133 31.823 -0.032 0.000 0.648 158 V HN 0.733 nan 8.190 nan 0.000 0.447 159 E N -0.045 120.167 120.200 0.020 0.000 2.118 159 E HA -0.273 4.079 4.350 0.002 0.000 0.195 159 E C 2.207 178.818 176.600 0.018 0.000 0.992 159 E CA 1.811 58.217 56.400 0.011 0.000 0.804 159 E CB -0.521 29.195 29.700 0.028 0.000 0.741 159 E HN 0.754 nan 8.360 nan 0.000 0.458 160 H N 0.094 119.154 119.070 -0.017 0.000 2.321 160 H HA -0.076 4.482 4.556 0.002 0.000 0.300 160 H C 1.676 176.974 175.328 -0.051 0.000 1.087 160 H CA 1.672 57.706 56.048 -0.025 0.000 1.319 160 H CB 0.006 29.764 29.762 -0.007 0.000 1.379 160 H HN 0.214 nan 8.280 nan 0.000 0.501 161 N N 0.690 119.293 118.700 -0.161 0.000 2.166 161 N HA -0.117 4.624 4.740 0.002 0.000 0.186 161 N C 2.314 177.705 175.510 -0.200 0.000 1.019 161 N CA 0.918 53.844 53.050 -0.206 0.000 0.856 161 N CB -0.027 38.408 38.487 -0.088 0.000 0.993 161 N HN 0.392 nan 8.380 nan 0.000 0.426 162 L N 1.155 122.285 121.223 -0.156 0.000 2.141 162 L HA -0.116 4.225 4.340 0.002 0.000 0.209 162 L C 2.460 179.224 176.870 -0.178 0.000 1.094 162 L CA 0.943 55.685 54.840 -0.163 0.000 0.763 162 L CB -0.346 41.638 42.059 -0.125 0.000 0.908 162 L HN 0.230 nan 8.230 nan 0.000 0.437 163 E N -0.181 119.914 120.200 -0.176 0.000 2.106 163 E HA -0.219 4.132 4.350 0.002 0.000 0.192 163 E C 2.317 178.808 176.600 -0.181 0.000 0.984 163 E CA 1.414 57.718 56.400 -0.160 0.000 0.806 163 E CB 0.043 29.663 29.700 -0.133 0.000 0.750 163 E HN 0.533 nan 8.360 nan 0.000 0.458 164 C N 0.424 119.572 119.300 -0.253 0.000 2.425 164 C HA -0.069 4.393 4.460 0.002 0.000 0.277 164 C C 2.533 177.479 174.990 -0.073 0.000 1.280 164 C CA 0.297 59.205 59.018 -0.182 0.000 1.744 164 C CB -0.819 26.784 27.740 -0.229 0.000 1.989 164 C HN 0.497 nan 8.230 nan 0.000 0.491 165 I N 0.722 121.205 120.570 -0.144 0.000 2.179 165 I HA -0.171 4.000 4.170 0.002 0.000 0.242 165 I C 2.600 178.555 176.117 -0.269 0.000 1.088 165 I CA 1.345 62.468 61.300 -0.295 0.000 1.357 165 I CB -0.512 37.190 38.000 -0.496 0.000 1.051 165 I HN 0.326 nan 8.210 nan 0.000 0.409 166 E N 0.694 120.771 120.200 -0.205 0.000 2.077 166 E HA -0.190 4.162 4.350 0.002 0.000 0.193 166 E C 2.267 178.820 176.600 -0.079 0.000 0.989 166 E CA 1.224 57.533 56.400 -0.150 0.000 0.800 166 E CB -0.196 29.429 29.700 -0.125 0.000 0.746 166 E HN 0.408 nan 8.360 nan 0.000 0.452 167 I N 0.555 121.090 120.570 -0.059 0.000 2.252 167 I HA -0.136 4.036 4.170 0.002 0.000 0.245 167 I C 2.413 178.526 176.117 -0.007 0.000 1.102 167 I CA 1.324 62.598 61.300 -0.042 0.000 1.385 167 I CB -1.643 36.326 38.000 -0.052 0.000 1.064 167 I HN 0.075 nan 8.210 nan 0.000 0.414 168 G N 1.002 109.860 108.800 0.097 0.000 2.418 168 G HA2 -0.247 3.715 3.960 0.002 0.000 0.217 168 G HA3 -0.247 3.715 3.960 0.002 0.000 0.217 168 G C 1.803 176.885 174.900 0.303 0.000 1.158 168 G CA 0.474 45.724 45.100 0.249 0.000 0.771 168 G HN 0.339 nan 8.290 nan 0.000 0.545 169 K N 0.581 121.139 120.400 0.264 0.000 2.103 169 K HA 0.041 4.362 4.320 0.002 0.000 0.207 169 K C 2.793 179.448 176.600 0.091 0.000 1.048 169 K CA 1.036 57.436 56.287 0.188 0.000 0.930 169 K CB -0.168 32.316 32.500 -0.026 0.000 0.716 169 K HN 0.284 nan 8.250 nan 0.000 0.444 170 A N 1.343 124.181 122.820 0.030 0.000 2.066 170 A HA -0.036 4.285 4.320 0.002 0.000 0.218 170 A C 1.953 179.527 177.584 -0.016 0.000 1.157 170 A CA 0.922 52.959 52.037 -0.001 0.000 0.670 170 A CB -0.516 18.470 19.000 -0.025 0.000 0.804 170 A HN 0.471 nan 8.150 nan 0.000 0.453 171 I N -6.043 114.497 120.570 -0.050 0.000 4.018 171 I HA 0.519 4.690 4.170 0.002 0.000 0.337 171 I C 1.078 177.218 176.117 0.038 0.000 1.327 171 I CA 0.632 61.861 61.300 -0.120 0.000 1.100 171 I CB 0.440 38.126 38.000 -0.523 0.000 1.025 171 I HN 0.294 nan 8.210 nan 0.000 0.396 172 G N 1.530 110.376 108.800 0.077 0.000 2.163 172 G HA2 -0.257 3.704 3.960 0.002 0.000 0.213 172 G HA3 -0.257 3.704 3.960 0.002 0.000 0.213 172 G C 0.295 175.230 174.900 0.058 0.000 0.991 172 G CA 0.213 45.375 45.100 0.103 0.000 0.653 172 G HN 0.542 nan 8.290 nan 0.000 0.518 173 S N -0.251 115.467 115.700 0.031 0.000 2.593 173 S HA 0.614 5.085 4.470 0.002 0.000 0.269 173 S C 0.887 175.155 174.600 -0.554 0.000 1.334 173 S CA 0.273 58.374 58.200 -0.166 0.000 1.015 173 S CB 0.755 63.872 63.200 -0.139 0.000 0.912 173 S HN 0.191 nan 8.310 nan 0.000 0.541 174 K N 1.426 121.256 120.400 -0.950 0.000 2.619 174 K HA 0.478 4.799 4.320 0.002 0.000 0.201 174 K C -0.639 174.982 176.600 -1.632 0.000 1.090 174 K CA -0.046 55.334 56.287 -1.512 0.000 1.063 174 K CB 0.691 32.811 32.500 -0.632 0.000 0.810 174 K HN 0.612 nan 8.250 nan 0.000 0.506 175 A N 0.679 122.516 122.820 -1.638 0.000 2.599 175 A HA 0.640 4.961 4.320 0.002 0.000 0.294 175 A C -2.160 175.182 177.584 -0.404 0.000 1.055 175 A CA -0.737 50.798 52.037 -0.836 0.000 0.683 175 A CB 1.240 19.891 19.000 -0.582 0.000 1.278 175 A HN 0.097 nan 8.150 nan 0.000 0.412 176 L N 0.861 122.023 121.223 -0.102 0.000 2.376 176 L HA 0.780 5.122 4.340 0.002 0.000 0.275 176 L C -0.508 176.391 176.870 0.048 0.000 0.987 176 L CA 0.269 55.152 54.840 0.072 0.000 0.828 176 L CB 2.036 44.196 42.059 0.168 0.000 1.249 176 L HN 0.650 nan 8.230 nan 0.000 0.409 177 T N 4.636 119.272 114.554 0.136 0.000 2.767 177 T HA 0.566 4.917 4.350 0.002 0.000 0.284 177 T C -0.612 174.190 174.700 0.170 0.000 0.973 177 T CA -0.290 61.944 62.100 0.224 0.000 0.996 177 T CB 1.156 70.191 68.868 0.279 0.000 0.927 177 T HN 0.360 nan 8.240 nan 0.000 0.456 178 V N 4.660 124.689 119.914 0.192 0.000 2.313 178 V HA 0.445 4.567 4.120 0.002 0.000 0.278 178 V C -0.852 175.399 176.094 0.262 0.000 1.017 178 V CA -0.984 61.425 62.300 0.182 0.000 0.823 178 V CB 0.768 32.670 31.823 0.131 0.000 1.010 178 V HN 0.906 nan 8.190 nan 0.000 0.443 179 W N 8.400 129.772 121.300 0.120 0.000 2.600 179 W HA 0.809 5.471 4.660 0.002 0.000 0.325 179 W C -0.786 175.814 176.519 0.135 0.000 1.034 179 W CA -0.920 56.486 57.345 0.102 0.000 1.226 179 W CB 1.310 30.811 29.460 0.069 0.000 1.379 179 W HN 0.598 nan 8.180 nan 0.000 0.466 180 I N 2.839 122.852 120.570 -0.929 0.000 3.002 180 I HA 0.806 4.978 4.170 0.002 0.000 0.310 180 I C 0.804 176.163 176.117 -1.262 0.000 1.087 180 I CA -1.170 59.609 61.300 -0.869 0.000 1.017 180 I CB 2.141 39.948 38.000 -0.322 0.000 1.226 180 I HN 0.645 nan 8.210 nan 0.000 0.443 181 G N 1.248 109.540 108.800 -0.846 0.000 2.939 181 G HA2 0.036 3.998 3.960 0.002 0.000 0.210 181 G HA3 0.036 3.998 3.960 0.002 0.000 0.210 181 G C 0.012 174.734 174.900 -0.297 0.000 1.160 181 G CA -0.125 44.630 45.100 -0.574 0.000 0.770 181 G HN 0.739 nan 8.290 nan 0.000 0.543 182 D N 0.946 121.205 120.400 -0.235 0.000 2.772 182 D HA 0.389 5.030 4.640 0.002 0.000 0.227 182 D C 0.917 177.160 176.300 -0.095 0.000 1.114 182 D CA 1.790 55.727 54.000 -0.105 0.000 0.832 182 D CB 0.680 41.452 40.800 -0.047 0.000 1.154 182 D HN 0.381 nan 8.370 nan 0.000 0.514 183 G N 0.129 108.909 108.800 -0.033 0.000 2.356 183 G HA2 0.539 4.500 3.960 0.002 0.000 0.281 183 G HA3 0.539 4.500 3.960 0.002 0.000 0.281 183 G C -1.375 173.567 174.900 0.069 0.000 1.246 183 G CA -0.210 44.885 45.100 -0.008 0.000 0.889 183 G HN 0.726 nan 8.290 nan 0.000 0.486 184 S N -1.257 114.513 115.700 0.115 0.000 2.595 184 S HA 0.643 5.114 4.470 0.002 0.000 0.281 184 S C -0.372 174.343 174.600 0.191 0.000 1.117 184 S CA -0.755 57.566 58.200 0.203 0.000 0.873 184 S CB 2.248 65.637 63.200 0.315 0.000 1.108 184 S HN 0.397 nan 8.310 nan 0.000 0.477 185 N N -0.412 118.365 118.700 0.129 0.000 2.220 185 N HA 0.417 5.158 4.740 0.002 0.000 0.195 185 N C -1.447 173.753 175.510 -0.516 0.000 1.123 185 N CA 0.201 53.168 53.050 -0.138 0.000 0.874 185 N CB 0.034 38.352 38.487 -0.282 0.000 0.995 185 N HN 0.588 nan 8.380 nan 0.000 0.498 186 F N -0.075 119.955 119.950 0.133 0.000 2.591 186 F HA 0.445 4.973 4.527 0.002 0.000 0.309 186 F C -2.294 173.311 175.800 -0.326 0.000 1.098 186 F CA -2.479 55.457 58.000 -0.108 0.000 0.937 186 F CB 1.867 40.835 39.000 -0.052 0.000 1.250 186 F HN -0.296 nan 8.300 nan 0.000 0.447 187 P HA 0.226 nan 4.420 nan 0.000 0.265 187 P C 0.692 177.895 177.300 -0.161 0.000 1.193 187 P CA 1.200 63.962 63.100 -0.564 0.000 0.765 187 P CB 0.728 32.133 31.700 -0.493 0.000 0.823 188 G N 2.327 111.054 108.800 -0.122 0.000 2.284 188 G HA2 -0.364 3.598 3.960 0.002 0.000 0.247 188 G HA3 -0.364 3.598 3.960 0.002 0.000 0.247 188 G C 1.271 176.134 174.900 -0.061 0.000 1.012 188 G CA 0.509 45.544 45.100 -0.107 0.000 0.618 188 G HN 0.568 nan 8.290 nan 0.000 0.521 189 Q N 0.597 120.407 119.800 0.016 0.000 2.096 189 Q HA 0.074 4.415 4.340 0.002 0.000 0.204 189 Q C 0.909 176.919 176.000 0.017 0.000 0.982 189 Q CA 1.808 57.641 55.803 0.049 0.000 0.850 189 Q CB -0.086 28.759 28.738 0.179 0.000 0.901 189 Q HN 0.561 nan 8.270 nan 0.000 0.422 190 S N 0.673 116.393 115.700 0.033 0.000 2.536 190 S HA 0.295 4.767 4.470 0.002 0.000 0.298 190 S C -0.868 173.674 174.600 -0.096 0.000 1.083 190 S CA -0.911 57.301 58.200 0.019 0.000 0.995 190 S CB 1.554 64.833 63.200 0.131 0.000 1.058 190 S HN 0.319 nan 8.310 nan 0.000 0.488 191 N N 1.851 120.514 118.700 -0.062 0.000 2.439 191 N HA 0.150 4.892 4.740 0.002 0.000 0.249 191 N C 0.321 175.851 175.510 0.033 0.000 1.003 191 N CA -0.304 52.681 53.050 -0.109 0.000 0.942 191 N CB 0.135 38.594 38.487 -0.046 0.000 1.115 191 N HN 0.378 nan 8.380 nan 0.000 0.505 192 F N 2.165 122.141 119.950 0.043 0.000 2.063 192 F HA -0.210 4.318 4.527 0.002 0.000 0.298 192 F C 2.459 178.294 175.800 0.058 0.000 1.109 192 F CA 1.284 59.298 58.000 0.024 0.000 1.212 192 F CB -1.286 37.710 39.000 -0.007 0.000 0.973 192 F HN 0.423 nan 8.300 nan 0.000 0.480 193 T N 0.315 115.026 114.554 0.262 0.000 2.737 193 T HA -0.131 4.221 4.350 0.002 0.000 0.265 193 T C 2.157 176.964 174.700 0.179 0.000 1.038 193 T CA 1.159 63.386 62.100 0.212 0.000 1.144 193 T CB -0.129 68.825 68.868 0.143 0.000 0.866 193 T HN 0.032 nan 8.240 nan 0.000 0.434 194 R N 1.442 122.013 120.500 0.118 0.000 2.096 194 R HA 0.120 4.462 4.340 0.002 0.000 0.235 194 R C 2.690 179.057 176.300 0.111 0.000 1.127 194 R CA 1.344 57.495 56.100 0.084 0.000 0.968 194 R CB -1.240 29.088 30.300 0.046 0.000 0.861 194 R HN 0.458 nan 8.270 nan 0.000 0.440 195 A N 0.603 123.510 122.820 0.145 0.000 1.902 195 A HA -0.164 4.158 4.320 0.002 0.000 0.217 195 A C 2.007 179.738 177.584 0.243 0.000 1.181 195 A CA 1.098 53.233 52.037 0.163 0.000 0.623 195 A CB -0.630 18.466 19.000 0.160 0.000 0.818 195 A HN 0.261 nan 8.150 nan 0.000 0.443 196 F N 1.123 121.112 119.950 0.065 0.000 2.186 196 F HA -0.070 4.459 4.527 0.003 0.000 0.299 196 F C 2.104 177.965 175.800 0.103 0.000 1.090 196 F CA 1.634 59.667 58.000 0.055 0.000 1.307 196 F CB -0.488 38.514 39.000 0.004 0.000 1.019 196 F HN 0.400 nan 8.300 nan 0.000 0.489 197 E N -0.224 120.001 120.200 0.042 0.000 2.077 197 E HA -0.206 4.145 4.350 0.002 0.000 0.193 197 E C 2.331 178.904 176.600 -0.046 0.000 0.989 197 E CA 1.152 57.502 56.400 -0.082 0.000 0.800 197 E CB -0.183 29.503 29.700 -0.023 0.000 0.746 197 E HN 0.408 nan 8.360 nan 0.000 0.452 198 R N -0.056 120.466 120.500 0.036 0.000 2.081 198 R HA -0.171 4.171 4.340 0.002 0.000 0.235 198 R C 2.350 178.676 176.300 0.044 0.000 1.131 198 R CA 1.430 57.553 56.100 0.038 0.000 0.960 198 R CB -0.461 29.882 30.300 0.072 0.000 0.856 198 R HN 0.279 nan 8.270 nan 0.000 0.436 199 Y N 1.740 122.028 120.300 -0.021 0.000 2.145 199 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 199 Y C 1.996 177.841 175.900 -0.092 0.000 1.145 199 Y CA 1.505 59.596 58.100 -0.015 0.000 1.148 199 Y CB -0.312 38.202 38.460 0.090 0.000 0.981 199 Y HN -0.066 nan 8.280 nan 0.000 0.507 200 L N -0.818 120.365 121.223 -0.066 0.000 2.042 200 L HA -0.245 4.096 4.340 0.002 0.000 0.210 200 L C 2.842 179.586 176.870 -0.210 0.000 1.076 200 L CA 1.695 56.407 54.840 -0.213 0.000 0.749 200 L CB -0.861 40.987 42.059 -0.351 0.000 0.893 200 L HN 0.260 nan 8.230 nan 0.000 0.432 201 S N -0.467 115.138 115.700 -0.160 0.000 2.368 201 S HA -0.151 4.321 4.470 0.002 0.000 0.224 201 S C 2.102 176.623 174.600 -0.132 0.000 1.029 201 S CA 1.193 59.317 58.200 -0.127 0.000 0.988 201 S CB -0.052 63.096 63.200 -0.087 0.000 0.838 201 S HN 0.436 nan 8.310 nan 0.000 0.462 202 A N 1.700 124.427 122.820 -0.155 0.000 1.898 202 A HA 0.048 4.370 4.320 0.002 0.000 0.216 202 A C 2.244 179.710 177.584 -0.196 0.000 1.181 202 A CA 1.434 53.377 52.037 -0.156 0.000 0.620 202 A CB -0.552 18.356 19.000 -0.154 0.000 0.819 202 A HN 0.537 nan 8.150 nan 0.000 0.442 203 M N -0.342 119.071 119.600 -0.311 0.000 2.279 203 M HA -0.091 4.391 4.480 0.002 0.000 0.264 203 M C 2.423 178.653 176.300 -0.116 0.000 1.062 203 M CA 1.368 56.507 55.300 -0.268 0.000 1.099 203 M CB -1.311 31.047 32.600 -0.404 0.000 1.394 203 M HN 0.508 nan 8.290 nan 0.000 0.426 204 A N 0.223 122.966 122.820 -0.128 0.000 1.972 204 A HA -0.160 4.161 4.320 0.002 0.000 0.219 204 A C 2.040 179.611 177.584 -0.021 0.000 1.169 204 A CA 1.482 53.468 52.037 -0.084 0.000 0.635 204 A CB -0.541 18.386 19.000 -0.121 0.000 0.810 204 A HN 0.574 nan 8.150 nan 0.000 0.446 205 E N -0.338 119.831 120.200 -0.051 0.000 2.107 205 E HA -0.088 4.263 4.350 0.002 0.000 0.191 205 E C 1.833 178.413 176.600 -0.034 0.000 0.982 205 E CA 1.009 57.385 56.400 -0.040 0.000 0.809 205 E CB -0.245 29.422 29.700 -0.055 0.000 0.756 205 E HN 0.700 nan 8.360 nan 0.000 0.459 206 I N 0.371 120.915 120.570 -0.043 0.000 2.252 206 I HA -0.263 3.908 4.170 0.002 0.000 0.245 206 I C 2.387 178.485 176.117 -0.032 0.000 1.102 206 I CA 0.954 62.221 61.300 -0.056 0.000 1.385 206 I CB -0.241 37.718 38.000 -0.067 0.000 1.064 206 I HN 0.103 nan 8.210 nan 0.000 0.414 207 Y N 2.269 122.507 120.300 -0.103 0.000 2.207 207 Y HA -0.265 4.287 4.550 0.002 0.000 0.287 207 Y C 2.387 178.233 175.900 -0.090 0.000 1.156 207 Y CA 1.661 59.709 58.100 -0.087 0.000 1.182 207 Y CB -0.162 38.252 38.460 -0.078 0.000 0.979 207 Y HN 0.018 nan 8.280 nan 0.000 0.521 208 K N -1.015 119.450 120.400 0.109 0.000 2.209 208 K HA -0.087 4.235 4.320 0.002 0.000 0.204 208 K C 1.965 178.515 176.600 -0.084 0.000 1.048 208 K CA 1.040 57.346 56.287 0.031 0.000 0.940 208 K CB -0.426 32.083 32.500 0.015 0.000 0.729 208 K HN 0.421 nan 8.250 nan 0.000 0.451 209 G N 0.846 109.569 108.800 -0.129 0.000 3.042 209 G HA2 0.092 4.053 3.960 0.002 0.000 0.212 209 G HA3 0.092 4.053 3.960 0.002 0.000 0.212 209 G C 0.279 175.002 174.900 -0.295 0.000 1.166 209 G CA -0.311 44.675 45.100 -0.190 0.000 0.767 209 G HN 0.018 nan 8.290 nan 0.000 0.546 210 L N 1.465 122.494 121.223 -0.322 0.000 2.367 210 L HA 0.278 4.620 4.340 0.002 0.000 0.275 210 L C -1.955 174.691 176.870 -0.373 0.000 1.129 210 L CA -1.765 52.834 54.840 -0.402 0.000 0.839 210 L CB 1.287 43.096 42.059 -0.417 0.000 1.133 210 L HN -0.078 nan 8.230 nan 0.000 0.453 211 P HA -0.017 nan 4.420 nan 0.000 0.271 211 P C 0.126 177.355 177.300 -0.118 0.000 1.233 211 P CA -0.239 62.668 63.100 -0.322 0.000 0.789 211 P CB 0.638 32.052 31.700 -0.475 0.000 0.951 212 D N 0.572 120.937 120.400 -0.059 0.000 2.182 212 D HA -0.187 4.454 4.640 0.002 0.000 0.201 212 D C 0.673 176.994 176.300 0.036 0.000 0.986 212 D CA 1.316 55.306 54.000 -0.017 0.000 0.847 212 D CB -0.159 40.636 40.800 -0.008 0.000 0.942 212 D HN 0.374 nan 8.370 nan 0.000 0.467 213 D N -1.612 118.851 120.400 0.105 0.000 2.427 213 D HA 0.031 4.672 4.640 0.002 0.000 0.224 213 D C -0.468 175.935 176.300 0.172 0.000 1.157 213 D CA -0.447 53.624 54.000 0.119 0.000 0.828 213 D CB -0.824 40.039 40.800 0.104 0.000 0.974 213 D HN 0.218 nan 8.370 nan 0.000 0.498 214 W N 0.869 122.087 121.300 -0.136 0.000 2.576 214 W HA 0.501 5.163 4.660 0.002 0.000 0.360 214 W C 0.427 176.798 176.519 -0.247 0.000 1.109 214 W CA -0.714 56.521 57.345 -0.184 0.000 1.237 214 W CB 1.336 30.674 29.460 -0.202 0.000 1.369 214 W HN -0.425 nan 8.180 nan 0.000 0.609 215 K N 1.926 122.219 120.400 -0.178 0.000 2.328 215 K HA 0.586 4.907 4.320 0.002 0.000 0.246 215 K C -1.676 174.616 176.600 -0.515 0.000 0.955 215 K CA -1.268 54.777 56.287 -0.402 0.000 0.817 215 K CB 2.189 34.275 32.500 -0.690 0.000 1.208 215 K HN 0.385 nan 8.250 nan 0.000 0.432 216 L N 2.915 123.895 121.223 -0.405 0.000 2.319 216 L HA 0.485 4.827 4.340 0.002 0.000 0.281 216 L C -1.605 175.178 176.870 -0.145 0.000 1.005 216 L CA -0.322 54.377 54.840 -0.236 0.000 0.828 216 L CB 0.427 42.460 42.059 -0.043 0.000 1.227 216 L HN 0.306 nan 8.230 nan 0.000 0.415 217 F N 2.886 122.868 119.950 0.052 0.000 2.427 217 F HA 0.603 5.132 4.527 0.002 0.000 0.346 217 F C 0.585 176.426 175.800 0.070 0.000 1.120 217 F CA -0.837 57.184 58.000 0.035 0.000 1.033 217 F CB 1.666 40.653 39.000 -0.021 0.000 1.126 217 F HN 0.538 nan 8.300 nan 0.000 0.462 218 S N 1.558 117.435 115.700 0.296 0.000 2.489 218 S HA 0.535 5.007 4.470 0.002 0.000 0.291 218 S C -0.668 174.056 174.600 0.207 0.000 1.151 218 S CA -0.893 57.465 58.200 0.263 0.000 1.082 218 S CB 1.955 65.334 63.200 0.299 0.000 1.019 218 S HN 0.691 nan 8.310 nan 0.000 0.492 219 E N 2.818 123.142 120.200 0.207 0.000 2.129 219 E HA 0.198 4.550 4.350 0.002 0.000 0.268 219 E C -0.241 176.487 176.600 0.214 0.000 0.900 219 E CA -0.763 55.711 56.400 0.124 0.000 0.755 219 E CB 0.571 30.333 29.700 0.104 0.000 1.117 219 E HN 0.916 nan 8.360 nan 0.000 0.410 220 H N 3.226 122.389 119.070 0.156 0.000 2.547 220 H HA 0.490 5.048 4.556 0.002 0.000 0.362 220 H C -0.828 174.592 175.328 0.153 0.000 1.181 220 H CA -0.647 55.468 56.048 0.112 0.000 1.376 220 H CB 1.336 31.128 29.762 0.050 0.000 1.488 220 H HN 0.379 nan 8.280 nan 0.000 0.583 221 K N 2.762 123.255 120.400 0.156 0.000 2.571 221 K HA 0.103 4.425 4.320 0.002 0.000 0.252 221 K C 0.649 177.222 176.600 -0.045 0.000 0.956 221 K CA -0.596 55.659 56.287 -0.053 0.000 0.822 221 K CB 2.529 34.930 32.500 -0.165 0.000 1.286 221 K HN 0.708 nan 8.250 nan 0.000 0.439 222 M N 3.327 122.900 119.600 -0.045 0.000 2.117 222 M HA -0.110 4.371 4.480 0.002 0.000 0.262 222 M C -0.429 175.949 176.300 0.130 0.000 1.065 222 M CA 1.714 57.051 55.300 0.063 0.000 1.114 222 M CB 0.116 32.833 32.600 0.195 0.000 1.361 222 M HN 0.622 nan 8.290 nan 0.000 0.408 223 Y N -2.500 117.753 120.300 -0.077 0.000 2.713 223 Y HA 0.498 5.050 4.550 0.003 0.000 0.335 223 Y C -1.136 174.701 175.900 -0.104 0.000 1.222 223 Y CA -1.712 56.337 58.100 -0.085 0.000 1.061 223 Y CB 0.281 38.750 38.460 0.015 0.000 1.314 223 Y HN 0.313 nan 8.280 nan 0.000 0.453 224 E N 1.741 121.824 120.200 -0.194 0.000 7.504 224 E HA -0.113 4.238 4.350 0.002 0.000 0.337 224 E C -2.363 174.132 176.600 -0.174 0.000 0.701 224 E CA 0.471 56.684 56.400 -0.311 0.000 1.302 224 E CB 0.184 29.804 29.700 -0.134 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.030 nan 4.420 nan 0.000 0.226 225 P C 0.257 177.051 177.300 -0.843 0.000 1.153 225 P CA 1.196 64.040 63.100 -0.427 0.000 0.777 225 P CB 0.192 31.803 31.700 -0.148 0.000 0.794 226 A N -0.235 122.247 122.820 -0.564 0.000 2.320 226 A HA 0.400 4.722 4.320 0.002 0.000 0.287 226 A C -0.032 177.257 177.584 -0.492 0.000 1.181 226 A CA -0.381 51.392 52.037 -0.439 0.000 0.831 226 A CB -0.321 18.570 19.000 -0.183 0.000 1.102 226 A HN -0.039 nan 8.150 nan 0.000 0.513 227 F N 1.166 121.150 119.950 0.056 0.000 2.664 227 F HA 0.195 4.724 4.527 0.003 0.000 0.303 227 F C 0.941 176.766 175.800 0.042 0.000 1.092 227 F CA 0.135 58.162 58.000 0.045 0.000 1.305 227 F CB -0.113 38.887 39.000 0.001 0.000 1.054 227 F HN 0.809 nan 8.300 nan 0.000 0.565 228 Y N -0.149 120.181 120.300 0.050 0.000 2.846 228 Y HA 0.353 4.905 4.550 0.003 0.000 0.258 228 Y C 0.556 176.481 175.900 0.043 0.000 1.077 228 Y CA 0.304 58.426 58.100 0.037 0.000 1.270 228 Y CB 0.227 38.703 38.460 0.027 0.000 1.476 228 Y HN -0.147 nan 8.280 nan 0.000 0.460 229 S N -0.102 115.446 115.700 -0.253 0.000 2.564 229 S HA 0.756 5.227 4.470 0.002 0.000 0.274 229 S C -1.064 173.443 174.600 -0.155 0.000 1.124 229 S CA -0.390 57.606 58.200 -0.340 0.000 0.869 229 S CB 2.161 65.198 63.200 -0.272 0.000 1.105 229 S HN 0.116 nan 8.310 nan 0.000 0.472 230 T N 2.248 116.678 114.554 -0.206 0.000 2.886 230 T HA 0.416 4.768 4.350 0.002 0.000 0.292 230 T C 1.205 175.772 174.700 -0.222 0.000 1.012 230 T CA -0.622 61.377 62.100 -0.168 0.000 0.982 230 T CB 1.631 70.414 68.868 -0.141 0.000 1.018 230 T HN 0.521 nan 8.240 nan 0.000 0.451 231 V N 2.755 122.550 119.914 -0.199 0.000 2.255 231 V HA -0.078 4.044 4.120 0.002 0.000 0.247 231 V C 1.278 177.130 176.094 -0.404 0.000 1.051 231 V CA 1.456 63.598 62.300 -0.262 0.000 1.018 231 V CB -0.224 31.482 31.823 -0.196 0.000 0.641 231 V HN 0.718 nan 8.190 nan 0.000 0.445 232 V N 3.106 122.809 119.914 -0.352 0.000 2.154 232 V HA 0.131 4.252 4.120 0.002 0.000 0.265 232 V C 1.302 177.312 176.094 -0.140 0.000 1.293 232 V CA -0.016 62.111 62.300 -0.289 0.000 1.205 232 V CB 0.538 32.229 31.823 -0.220 0.000 1.306 232 V HN 0.628 nan 8.190 nan 0.000 0.479 233 Q N 2.024 121.703 119.800 -0.202 0.000 2.212 233 Q HA -0.013 4.329 4.340 0.002 0.000 0.199 233 Q C 0.176 176.147 176.000 -0.049 0.000 0.950 233 Q CA 1.499 57.224 55.803 -0.130 0.000 0.863 233 Q CB 0.465 29.076 28.738 -0.212 0.000 0.944 233 Q HN 0.776 nan 8.270 nan 0.000 0.465 234 D N -2.021 118.305 120.400 -0.123 0.000 2.759 234 D HA 0.031 4.673 4.640 0.002 0.000 0.321 234 D C 0.834 176.855 176.300 -0.466 0.000 1.267 234 D CA -0.496 53.390 54.000 -0.191 0.000 0.933 234 D CB -0.895 39.831 40.800 -0.123 0.000 1.431 234 D HN 0.129 nan 8.370 nan 0.000 0.504 235 W N 0.614 121.452 121.300 -0.770 0.000 2.465 235 W HA 0.108 4.770 4.660 0.002 0.000 0.268 235 W C 1.031 177.425 176.519 -0.209 0.000 1.242 235 W CA 1.139 58.127 57.345 -0.594 0.000 1.248 235 W CB -1.261 27.978 29.460 -0.368 0.000 1.118 235 W HN 0.447 nan 8.180 nan 0.000 0.587 236 G N 1.528 109.711 108.800 -1.028 0.000 2.404 236 G HA2 -0.252 3.710 3.960 0.002 0.000 0.215 236 G HA3 -0.252 3.710 3.960 0.002 0.000 0.215 236 G C 1.509 176.152 174.900 -0.427 0.000 1.174 236 G CA 2.037 46.568 45.100 -0.947 0.000 0.780 236 G HN 0.288 nan 8.290 nan 0.000 0.537 237 T N 0.958 115.286 114.554 -0.376 0.000 2.788 237 T HA -0.128 4.223 4.350 0.002 0.000 0.268 237 T C 2.348 176.983 174.700 -0.107 0.000 1.044 237 T CA 1.233 63.141 62.100 -0.320 0.000 1.139 237 T CB -0.266 68.299 68.868 -0.504 0.000 0.867 237 T HN 0.221 nan 8.240 nan 0.000 0.454 238 N N 0.454 119.113 118.700 -0.067 0.000 2.120 238 N HA -0.113 4.628 4.740 0.002 0.000 0.188 238 N C 1.582 177.169 175.510 0.128 0.000 1.024 238 N CA 1.156 54.264 53.050 0.097 0.000 0.852 238 N CB -0.443 38.166 38.487 0.203 0.000 1.003 238 N HN 0.480 nan 8.380 nan 0.000 0.424 239 Y N 1.247 121.539 120.300 -0.013 0.000 2.181 239 Y HA -0.064 4.487 4.550 0.002 0.000 0.288 239 Y C 2.188 178.095 175.900 0.011 0.000 1.146 239 Y CA 1.378 59.482 58.100 0.007 0.000 1.164 239 Y CB -0.474 37.923 38.460 -0.105 0.000 0.982 239 Y HN 0.037 nan 8.280 nan 0.000 0.515 240 L N -0.429 120.761 121.223 -0.055 0.000 2.042 240 L HA -0.270 4.072 4.340 0.002 0.000 0.210 240 L C 2.413 179.268 176.870 -0.026 0.000 1.076 240 L CA 1.616 56.428 54.840 -0.045 0.000 0.749 240 L CB -0.643 41.503 42.059 0.145 0.000 0.893 240 L HN 0.288 nan 8.230 nan 0.000 0.432 241 I N -0.142 120.493 120.570 0.107 0.000 2.113 241 I HA -0.300 3.871 4.170 0.002 0.000 0.238 241 I C 2.846 178.966 176.117 0.004 0.000 1.070 241 I CA 1.345 62.725 61.300 0.134 0.000 1.332 241 I CB -0.533 37.643 38.000 0.294 0.000 1.044 241 I HN 0.195 nan 8.210 nan 0.000 0.402 242 A N 0.001 122.810 122.820 -0.019 0.000 1.908 242 A HA -0.304 4.017 4.320 0.002 0.000 0.218 242 A C 2.237 179.733 177.584 -0.147 0.000 1.181 242 A CA 2.078 54.094 52.037 -0.036 0.000 0.627 242 A CB -0.688 18.322 19.000 0.017 0.000 0.818 242 A HN 0.431 nan 8.150 nan 0.000 0.445 243 Q N -0.451 119.143 119.800 -0.344 0.000 2.124 243 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 243 Q C 2.034 177.913 176.000 -0.201 0.000 0.977 243 Q CA 2.445 58.047 55.803 -0.335 0.000 0.850 243 Q CB -0.828 27.560 28.738 -0.585 0.000 0.901 243 Q HN 0.594 nan 8.270 nan 0.000 0.429 244 T N 0.558 114.999 114.554 -0.189 0.000 2.777 244 T HA -0.042 4.309 4.350 0.002 0.000 0.266 244 T C 1.692 176.260 174.700 -0.220 0.000 1.040 244 T CA 1.230 63.228 62.100 -0.170 0.000 1.141 244 T CB -0.187 68.587 68.868 -0.156 0.000 0.868 244 T HN 0.210 nan 8.240 nan 0.000 0.444 245 L N 0.128 121.206 121.223 -0.241 0.000 2.056 245 L HA 0.218 4.559 4.340 0.002 0.000 0.207 245 L C 1.491 177.919 176.870 -0.736 0.000 1.078 245 L CA 0.831 55.406 54.840 -0.442 0.000 0.749 245 L CB -0.606 41.290 42.059 -0.272 0.000 0.901 245 L HN 0.512 nan 8.230 nan 0.000 0.433 246 G N -2.260 106.325 108.800 -0.359 0.000 2.359 246 G HA2 -0.026 3.936 3.960 0.002 0.000 0.314 246 G HA3 -0.026 3.936 3.960 0.002 0.000 0.314 246 G C -2.515 172.443 174.900 0.096 0.000 1.364 246 G CA -0.242 44.741 45.100 -0.194 0.000 0.978 246 G HN -0.214 nan 8.290 nan 0.000 0.615 247 P HA -0.092 nan 4.420 nan 0.000 0.219 247 P C 1.131 178.538 177.300 0.177 0.000 1.146 247 P CA 1.263 64.453 63.100 0.150 0.000 0.808 247 P CB 0.096 31.869 31.700 0.122 0.000 0.779 248 K N -0.541 120.015 120.400 0.260 0.000 2.459 248 K HA 0.216 4.537 4.320 0.002 0.000 0.193 248 K C 1.012 177.689 176.600 0.128 0.000 1.030 248 K CA 0.051 56.402 56.287 0.108 0.000 1.026 248 K CB 0.121 32.535 32.500 -0.142 0.000 0.809 248 K HN 0.078 nan 8.250 nan 0.000 0.504 249 A N 1.593 124.585 122.820 0.286 0.000 2.276 249 A HA 0.356 4.677 4.320 0.002 0.000 0.316 249 A C -0.574 177.125 177.584 0.192 0.000 1.229 249 A CA -0.484 51.689 52.037 0.226 0.000 0.851 249 A CB 0.559 19.714 19.000 0.259 0.000 1.165 249 A HN 0.095 nan 8.150 nan 0.000 0.513 250 Q N 0.389 120.341 119.800 0.254 0.000 2.605 250 Q HA 0.489 4.831 4.340 0.002 0.000 0.296 250 Q C -1.346 174.822 176.000 0.281 0.000 1.056 250 Q CA -0.836 55.133 55.803 0.276 0.000 0.778 250 Q CB 2.193 31.122 28.738 0.319 0.000 1.497 250 Q HN 0.763 nan 8.270 nan 0.000 0.443 251 C N 1.404 120.808 119.300 0.173 0.000 2.350 251 C HA 0.608 5.069 4.460 0.002 0.000 0.348 251 C C -0.187 174.753 174.990 -0.084 0.000 1.260 251 C CA -0.667 58.427 59.018 0.128 0.000 1.966 251 C CB -0.296 27.569 27.740 0.208 0.000 2.380 251 C HN 0.637 nan 8.230 nan 0.000 0.535 252 L N 3.527 124.673 121.223 -0.127 0.000 2.307 252 L HA 0.676 5.017 4.340 0.002 0.000 0.284 252 L C -0.726 175.938 176.870 -0.343 0.000 1.023 252 L CA -0.088 54.518 54.840 -0.390 0.000 0.810 252 L CB 1.042 42.827 42.059 -0.456 0.000 1.231 252 L HN 0.548 nan 8.230 nan 0.000 0.423 253 V N 4.418 124.079 119.914 -0.422 0.000 2.328 253 V HA 0.281 4.403 4.120 0.002 0.000 0.278 253 V C -0.373 175.591 176.094 -0.217 0.000 1.021 253 V CA -0.574 61.584 62.300 -0.236 0.000 0.838 253 V CB 1.170 32.919 31.823 -0.123 0.000 0.999 253 V HN 0.662 nan 8.190 nan 0.000 0.447 254 D N 4.418 124.620 120.400 -0.329 0.000 2.317 254 D HA 0.292 4.933 4.640 0.002 0.000 0.234 254 D C 1.147 177.359 176.300 -0.147 0.000 1.112 254 D CA -0.347 53.429 54.000 -0.374 0.000 0.840 254 D CB 1.725 41.934 40.800 -0.986 0.000 1.078 254 D HN 0.373 nan 8.370 nan 0.000 0.486 255 L N 3.003 124.222 121.223 -0.007 0.000 2.051 255 L HA -0.168 4.173 4.340 0.002 0.000 0.214 255 L C 2.121 179.116 176.870 0.208 0.000 1.076 255 L CA 1.708 56.621 54.840 0.122 0.000 0.758 255 L CB -0.379 41.728 42.059 0.079 0.000 0.890 255 L HN 0.489 nan 8.230 nan 0.000 0.433 256 G N -2.463 106.397 108.800 0.101 0.000 3.124 256 G HA2 -0.058 3.904 3.960 0.002 0.000 0.212 256 G HA3 -0.058 3.904 3.960 0.002 0.000 0.212 256 G C 0.771 175.822 174.900 0.251 0.000 1.181 256 G CA -0.228 44.975 45.100 0.173 0.000 0.803 256 G HN 0.548 nan 8.290 nan 0.000 0.529 257 H N -0.443 118.584 119.070 -0.073 0.000 2.507 257 H HA 0.206 4.763 4.556 0.003 0.000 0.294 257 H C -0.149 174.950 175.328 -0.382 0.000 1.064 257 H CA -0.477 55.404 56.048 -0.278 0.000 1.138 257 H CB 0.438 29.959 29.762 -0.402 0.000 1.515 257 H HN 0.398 nan 8.280 nan 0.000 0.547 258 H N -0.321 118.873 119.070 0.207 0.000 2.670 258 H HA 0.491 5.048 4.556 0.002 0.000 0.361 258 H C -0.107 175.327 175.328 0.176 0.000 1.169 258 H CA -0.620 55.546 56.048 0.197 0.000 1.198 258 H CB 1.107 30.970 29.762 0.168 0.000 1.700 258 H HN 0.260 nan 8.280 nan 0.000 0.542 259 A N 1.994 124.979 122.820 0.275 0.000 2.466 259 A HA 0.250 4.572 4.320 0.002 0.000 0.238 259 A C -2.160 175.530 177.584 0.176 0.000 1.074 259 A CA -1.038 51.121 52.037 0.204 0.000 0.774 259 A CB -0.593 18.495 19.000 0.147 0.000 1.015 259 A HN 0.532 nan 8.150 nan 0.000 0.498 260 P HA 0.059 nan 4.420 nan 0.000 0.264 260 P C -0.005 177.345 177.300 0.083 0.000 1.183 260 P CA 0.601 63.766 63.100 0.110 0.000 0.763 260 P CB 0.215 31.972 31.700 0.094 0.000 0.807 261 N N -1.304 117.435 118.700 0.065 0.000 2.863 261 N HA -0.138 4.604 4.740 0.002 0.000 0.245 261 N C -0.381 175.151 175.510 0.037 0.000 1.001 261 N CA 1.171 54.247 53.050 0.043 0.000 0.901 261 N CB -2.364 36.146 38.487 0.037 0.000 1.124 261 N HN 0.385 nan 8.380 nan 0.000 0.582 262 T N 1.659 116.247 114.554 0.056 0.000 2.946 262 T HA -0.030 4.322 4.350 0.002 0.000 0.311 262 T C 0.807 175.490 174.700 -0.029 0.000 1.063 262 T CA -0.053 62.070 62.100 0.038 0.000 1.139 262 T CB 0.573 69.494 68.868 0.088 0.000 0.994 262 T HN 0.149 nan 8.240 nan 0.000 0.547 263 N N 3.021 121.690 118.700 -0.053 0.000 2.482 263 N HA 0.124 4.865 4.740 0.002 0.000 0.242 263 N C 0.996 176.402 175.510 -0.173 0.000 1.100 263 N CA -0.159 52.834 53.050 -0.094 0.000 0.946 263 N CB 0.018 38.459 38.487 -0.078 0.000 1.227 263 N HN 0.555 nan 8.380 nan 0.000 0.508 264 I N 1.893 122.336 120.570 -0.212 0.000 2.353 264 I HA -0.226 3.946 4.170 0.002 0.000 0.248 264 I C 2.220 178.193 176.117 -0.241 0.000 1.119 264 I CA 0.733 61.841 61.300 -0.320 0.000 1.417 264 I CB -0.001 37.794 38.000 -0.342 0.000 1.078 264 I HN 0.534 nan 8.210 nan 0.000 0.421 265 E N 1.488 121.577 120.200 -0.184 0.000 2.204 265 E HA -0.304 4.047 4.350 0.002 0.000 0.195 265 E C 2.093 178.592 176.600 -0.169 0.000 0.990 265 E CA 1.405 57.710 56.400 -0.160 0.000 0.821 265 E CB -0.670 28.931 29.700 -0.166 0.000 0.750 265 E HN 0.572 nan 8.360 nan 0.000 0.477 266 M N 0.791 120.274 119.600 -0.194 0.000 2.175 266 M HA -0.054 4.428 4.480 0.002 0.000 0.264 266 M C 2.268 178.362 176.300 -0.343 0.000 1.063 266 M CA 1.229 56.403 55.300 -0.210 0.000 1.119 266 M CB -0.045 32.450 32.600 -0.174 0.000 1.377 266 M HN 0.012 nan 8.290 nan 0.000 0.415 267 I N -0.314 119.970 120.570 -0.476 0.000 2.208 267 I HA -0.277 3.894 4.170 0.002 0.000 0.245 267 I C 2.211 178.034 176.117 -0.490 0.000 1.097 267 I CA 1.055 61.867 61.300 -0.813 0.000 1.363 267 I CB -0.478 37.051 38.000 -0.784 0.000 1.051 267 I HN 0.159 nan 8.210 nan 0.000 0.413 268 V N 1.098 120.871 119.914 -0.235 0.000 2.287 268 V HA -0.329 3.793 4.120 0.002 0.000 0.248 268 V C 2.739 178.802 176.094 -0.051 0.000 1.053 268 V CA 2.105 64.371 62.300 -0.056 0.000 1.027 268 V CB -1.066 30.826 31.823 0.115 0.000 0.646 268 V HN 0.514 nan 8.190 nan 0.000 0.447 269 A N -0.181 122.582 122.820 -0.095 0.000 1.902 269 A HA -0.204 4.118 4.320 0.002 0.000 0.217 269 A C 2.368 179.922 177.584 -0.049 0.000 1.181 269 A CA 1.559 53.556 52.037 -0.067 0.000 0.623 269 A CB -0.466 18.483 19.000 -0.086 0.000 0.818 269 A HN 0.414 nan 8.150 nan 0.000 0.443 270 R N -0.397 120.027 120.500 -0.127 0.000 2.073 270 R HA -0.056 4.285 4.340 0.002 0.000 0.234 270 R C 2.108 178.487 176.300 0.131 0.000 1.134 270 R CA 1.330 57.413 56.100 -0.028 0.000 0.952 270 R CB -1.002 29.119 30.300 -0.298 0.000 0.850 270 R HN 0.589 nan 8.270 nan 0.000 0.433 271 L N 0.349 121.588 121.223 0.025 0.000 2.083 271 L HA -0.135 4.207 4.340 0.002 0.000 0.209 271 L C 2.472 179.466 176.870 0.208 0.000 1.083 271 L CA 1.045 55.990 54.840 0.176 0.000 0.752 271 L CB -0.383 41.737 42.059 0.101 0.000 0.899 271 L HN 0.117 nan 8.230 nan 0.000 0.433 272 I N -0.528 120.132 120.570 0.149 0.000 2.202 272 I HA -0.326 3.845 4.170 0.002 0.000 0.242 272 I C 2.705 178.883 176.117 0.101 0.000 1.091 272 I CA 1.288 62.694 61.300 0.176 0.000 1.368 272 I CB -0.324 37.747 38.000 0.118 0.000 1.058 272 I HN 0.384 nan 8.210 nan 0.000 0.410 273 Q N 0.933 120.763 119.800 0.048 0.000 2.152 273 Q HA -0.216 4.126 4.340 0.002 0.000 0.206 273 Q C 1.462 177.311 176.000 -0.250 0.000 0.985 273 Q CA 1.925 57.662 55.803 -0.109 0.000 0.863 273 Q CB -0.010 28.653 28.738 -0.124 0.000 0.904 273 Q HN 0.472 nan 8.270 nan 0.000 0.422 274 F N -0.760 119.239 119.950 0.081 0.000 2.639 274 F HA 0.326 4.854 4.527 0.003 0.000 0.300 274 F C 1.183 177.101 175.800 0.196 0.000 1.109 274 F CA 0.341 58.424 58.000 0.138 0.000 1.335 274 F CB 0.828 39.905 39.000 0.128 0.000 1.014 274 F HN 0.197 nan 8.300 nan 0.000 0.537 275 G N 0.842 109.791 108.800 0.249 0.000 2.249 275 G HA2 -0.318 3.643 3.960 0.002 0.000 0.273 275 G HA3 -0.318 3.643 3.960 0.002 0.000 0.273 275 G C 0.966 176.012 174.900 0.243 0.000 1.036 275 G CA 0.206 45.440 45.100 0.223 0.000 0.824 275 G HN 0.234 nan 8.290 nan 0.000 0.504 276 K N -0.890 119.681 120.400 0.285 0.000 2.564 276 K HA 0.276 4.597 4.320 0.002 0.000 0.205 276 K C 0.506 177.204 176.600 0.164 0.000 1.053 276 K CA -0.561 55.879 56.287 0.255 0.000 1.072 276 K CB 0.640 33.361 32.500 0.370 0.000 0.822 276 K HN 0.395 nan 8.250 nan 0.000 0.497 277 L N 1.212 122.492 121.223 0.095 0.000 2.334 277 L HA 0.281 4.622 4.340 0.002 0.000 0.286 277 L C 1.163 177.913 176.870 -0.200 0.000 1.108 277 L CA 0.237 55.032 54.840 -0.074 0.000 0.875 277 L CB 0.655 42.685 42.059 -0.049 0.000 1.246 277 L HN 0.227 nan 8.230 nan 0.000 0.439 278 G N 2.969 111.622 108.800 -0.245 0.000 2.394 278 G HA2 0.391 4.353 3.960 0.002 0.000 0.215 278 G HA3 0.391 4.353 3.960 0.002 0.000 0.215 278 G C 0.583 174.983 174.900 -0.833 0.000 1.165 278 G CA 0.689 45.558 45.100 -0.386 0.000 0.784 278 G HN 0.995 nan 8.290 nan 0.000 0.535 279 G N -1.958 106.308 108.800 -0.890 0.000 2.325 279 G HA2 0.452 4.413 3.960 0.002 0.000 0.295 279 G HA3 0.452 4.413 3.960 0.002 0.000 0.295 279 G C -1.828 172.510 174.900 -0.937 0.000 1.274 279 G CA -1.009 43.586 45.100 -0.842 0.000 0.857 279 G HN 0.075 nan 8.290 nan 0.000 0.499 280 F N -0.634 119.094 119.950 -0.370 0.000 2.611 280 F HA 0.666 5.194 4.527 0.002 0.000 0.324 280 F C 0.115 175.759 175.800 -0.259 0.000 1.061 280 F CA -0.575 57.157 58.000 -0.447 0.000 0.954 280 F CB 2.571 41.067 39.000 -0.841 0.000 1.301 280 F HN 0.400 nan 8.300 nan 0.000 0.482 281 H N 1.505 120.434 119.070 -0.236 0.000 2.953 281 H HA 0.323 4.880 4.556 0.002 0.000 0.290 281 H C -1.221 174.002 175.328 -0.174 0.000 1.113 281 H CA -0.657 55.305 56.048 -0.143 0.000 1.454 281 H CB 0.886 30.543 29.762 -0.175 0.000 1.525 281 H HN 0.357 nan 8.280 nan 0.000 0.505 282 F N 3.256 123.311 119.950 0.175 0.000 2.429 282 F HA 0.132 4.660 4.527 0.002 0.000 0.348 282 F C 0.618 176.455 175.800 0.061 0.000 1.109 282 F CA 0.036 58.098 58.000 0.104 0.000 1.232 282 F CB 0.840 39.905 39.000 0.108 0.000 1.157 282 F HN 0.699 nan 8.300 nan 0.000 0.564 283 N N -0.443 118.411 118.700 0.256 0.000 3.717 283 N HA 0.295 5.036 4.740 0.002 0.000 0.239 283 N C -2.260 173.335 175.510 0.142 0.000 1.388 283 N CA -1.008 52.135 53.050 0.156 0.000 0.828 283 N CB 0.883 39.421 38.487 0.085 0.000 1.468 283 N HN 0.324 nan 8.380 nan 0.000 0.445 284 D N -1.558 118.908 120.400 0.110 0.000 2.531 284 D HA 0.819 5.461 4.640 0.002 0.000 0.244 284 D C -1.240 175.111 176.300 0.085 0.000 1.090 284 D CA -0.073 53.986 54.000 0.098 0.000 0.989 284 D CB 2.103 42.958 40.800 0.092 0.000 1.433 284 D HN 0.813 nan 8.370 nan 0.000 0.492 285 S N -0.258 115.485 115.700 0.072 0.000 2.595 285 S HA 0.409 4.880 4.470 0.002 0.000 0.270 285 S C -0.082 174.520 174.600 0.003 0.000 1.145 285 S CA -0.778 57.462 58.200 0.066 0.000 0.825 285 S CB 2.424 65.681 63.200 0.095 0.000 1.107 285 S HN 0.473 nan 8.310 nan 0.000 0.461 286 K N -0.908 119.453 120.400 -0.065 0.000 2.511 286 K HA 0.346 4.667 4.320 0.002 0.000 0.206 286 K C 0.127 176.440 176.600 -0.478 0.000 1.333 286 K CA 0.001 56.093 56.287 -0.326 0.000 0.957 286 K CB 0.184 32.353 32.500 -0.551 0.000 1.172 286 K HN 0.668 nan 8.250 nan 0.000 0.547 287 Y N -0.748 119.612 120.300 0.100 0.000 2.697 287 Y HA 0.409 4.960 4.550 0.002 0.000 0.268 287 Y C 1.453 177.448 175.900 0.157 0.000 1.092 287 Y CA 0.300 58.468 58.100 0.115 0.000 1.304 287 Y CB 0.320 38.844 38.460 0.106 0.000 1.446 287 Y HN 0.097 nan 8.280 nan 0.000 0.491 288 G N -0.998 108.002 108.800 0.333 0.000 3.253 288 G HA2 0.171 4.132 3.960 0.002 0.000 0.175 288 G HA3 0.171 4.132 3.960 0.002 0.000 0.175 288 G C -1.279 173.712 174.900 0.153 0.000 1.098 288 G CA -0.274 44.996 45.100 0.283 0.000 0.790 288 G HN -0.041 nan 8.290 nan 0.000 0.648 289 D N 0.729 121.154 120.400 0.041 0.000 2.713 289 D HA 0.235 4.877 4.640 0.002 0.000 0.229 289 D C 0.481 176.817 176.300 0.060 0.000 1.136 289 D CA -0.338 53.678 54.000 0.027 0.000 1.010 289 D CB 0.030 40.755 40.800 -0.126 0.000 1.084 289 D HN 0.140 nan 8.370 nan 0.000 0.495 290 D N 1.031 121.494 120.400 0.106 0.000 2.264 290 D HA -0.124 4.517 4.640 0.002 0.000 0.208 290 D C 0.308 176.653 176.300 0.074 0.000 0.966 290 D CA 0.431 54.499 54.000 0.114 0.000 0.864 290 D CB 0.008 40.900 40.800 0.154 0.000 0.933 290 D HN 0.414 nan 8.370 nan 0.000 0.499 291 D N -0.077 120.357 120.400 0.058 0.000 2.751 291 D HA -0.179 4.463 4.640 0.002 0.000 0.233 291 D C 0.037 176.342 176.300 0.008 0.000 1.149 291 D CA 0.378 54.392 54.000 0.023 0.000 0.682 291 D CB -1.293 39.504 40.800 -0.004 0.000 1.068 291 D HN 0.330 nan 8.370 nan 0.000 0.429 292 L N 0.061 121.315 121.223 0.052 0.000 2.468 292 L HA 0.206 4.547 4.340 0.002 0.000 0.254 292 L C 0.967 177.890 176.870 0.087 0.000 1.171 292 L CA -0.641 54.240 54.840 0.068 0.000 0.809 292 L CB 0.386 42.497 42.059 0.086 0.000 1.155 292 L HN -0.195 nan 8.230 nan 0.000 0.473 293 D N 1.285 121.755 120.400 0.117 0.000 2.533 293 D HA 0.183 4.824 4.640 0.002 0.000 0.236 293 D C 0.193 176.555 176.300 0.104 0.000 1.137 293 D CA 0.268 54.346 54.000 0.129 0.000 0.867 293 D CB 0.616 41.483 40.800 0.112 0.000 1.170 293 D HN 0.590 nan 8.370 nan 0.000 0.474 294 A N 2.205 125.091 122.820 0.110 0.000 2.567 294 A HA 0.421 4.742 4.320 0.002 0.000 0.240 294 A C 1.689 179.322 177.584 0.081 0.000 1.053 294 A CA 0.459 52.563 52.037 0.112 0.000 0.755 294 A CB -0.315 18.751 19.000 0.110 0.000 0.978 294 A HN 0.999 nan 8.150 nan 0.000 0.507 295 G N 0.965 109.822 108.800 0.095 0.000 2.189 295 G HA2 -0.092 3.869 3.960 0.002 0.000 0.267 295 G HA3 -0.092 3.869 3.960 0.002 0.000 0.267 295 G C 1.139 176.085 174.900 0.076 0.000 0.975 295 G CA 1.206 46.359 45.100 0.089 0.000 0.644 295 G HN 2.070 nan 8.290 nan 0.000 0.537 296 A N -0.690 122.172 122.820 0.070 0.000 2.119 296 A HA 0.510 4.832 4.320 0.002 0.000 0.217 296 A C 2.206 179.824 177.584 0.057 0.000 1.153 296 A CA 1.746 53.818 52.037 0.059 0.000 0.692 296 A CB -0.129 18.908 19.000 0.062 0.000 0.799 296 A HN 0.744 nan 8.150 nan 0.000 0.458 297 I N -2.147 118.459 120.570 0.060 0.000 3.366 297 I HA 0.127 4.299 4.170 0.002 0.000 0.267 297 I C 0.391 176.538 176.117 0.051 0.000 1.149 297 I CA 0.337 61.664 61.300 0.046 0.000 1.436 297 I CB 0.356 38.374 38.000 0.031 0.000 1.379 297 I HN 0.060 nan 8.210 nan 0.000 0.460 298 E N 2.198 122.439 120.200 0.067 0.000 3.108 298 E HA 0.186 4.537 4.350 0.002 0.000 0.228 298 E C -1.915 174.757 176.600 0.119 0.000 1.176 298 E CA -1.393 55.056 56.400 0.082 0.000 0.881 298 E CB 1.391 31.127 29.700 0.060 0.000 1.354 298 E HN 0.134 nan 8.360 nan 0.000 0.400 299 P HA -0.203 nan 4.420 nan 0.000 0.220 299 P C 1.170 178.639 177.300 0.282 0.000 1.148 299 P CA 0.933 64.168 63.100 0.226 0.000 0.803 299 P CB 0.251 32.101 31.700 0.250 0.000 0.782 300 Y N 1.843 122.133 120.300 -0.017 0.000 2.242 300 Y HA -0.079 4.472 4.550 0.002 0.000 0.291 300 Y C 2.855 178.713 175.900 -0.070 0.000 1.137 300 Y CA 1.070 58.970 58.100 -0.334 0.000 1.181 300 Y CB -0.810 37.372 38.460 -0.464 0.000 0.989 300 Y HN -0.216 nan 8.280 nan 0.000 0.527 301 R N -0.325 120.167 120.500 -0.014 0.000 2.096 301 R HA -0.181 4.161 4.340 0.002 0.000 0.235 301 R C 2.137 178.416 176.300 -0.035 0.000 1.127 301 R CA 1.659 57.714 56.100 -0.076 0.000 0.968 301 R CB -0.623 29.670 30.300 -0.013 0.000 0.861 301 R HN 0.410 nan 8.270 nan 0.000 0.440 302 L N 0.456 121.724 121.223 0.075 0.000 2.046 302 L HA -0.104 4.237 4.340 0.002 0.000 0.208 302 L C 1.984 178.972 176.870 0.197 0.000 1.077 302 L CA 1.649 56.579 54.840 0.150 0.000 0.747 302 L CB -0.733 41.440 42.059 0.189 0.000 0.896 302 L HN 0.269 nan 8.230 nan 0.000 0.432 303 F N -0.451 119.515 119.950 0.027 0.000 2.134 303 F HA -0.187 4.341 4.527 0.002 0.000 0.299 303 F C 1.980 177.732 175.800 -0.080 0.000 1.097 303 F CA 1.658 59.675 58.000 0.028 0.000 1.264 303 F CB -0.317 38.706 39.000 0.038 0.000 1.001 303 F HN 0.044 nan 8.300 nan 0.000 0.479 304 L N -0.534 120.476 121.223 -0.354 0.000 2.131 304 L HA -0.187 4.154 4.340 0.002 0.000 0.210 304 L C 2.373 179.042 176.870 -0.336 0.000 1.092 304 L CA 0.752 55.312 54.840 -0.468 0.000 0.759 304 L CB -0.786 41.024 42.059 -0.416 0.000 0.903 304 L HN 0.074 nan 8.230 nan 0.000 0.435 305 V N -0.742 119.031 119.914 -0.235 0.000 2.307 305 V HA -0.260 3.861 4.120 0.002 0.000 0.245 305 V C 2.189 178.098 176.094 -0.307 0.000 1.045 305 V CA 1.773 63.924 62.300 -0.249 0.000 1.024 305 V CB -0.493 31.168 31.823 -0.269 0.000 0.651 305 V HN 0.226 nan 8.190 nan 0.000 0.449 306 F N 0.855 120.656 119.950 -0.247 0.000 2.293 306 F HA -0.110 4.419 4.527 0.002 0.000 0.300 306 F C 2.249 177.889 175.800 -0.265 0.000 1.086 306 F CA 1.628 59.503 58.000 -0.209 0.000 1.375 306 F CB -0.548 38.328 39.000 -0.207 0.000 1.045 306 F HN 0.248 nan 8.300 nan 0.000 0.516 307 N N 0.289 118.793 118.700 -0.327 0.000 2.166 307 N HA -0.179 4.562 4.740 0.002 0.000 0.186 307 N C 1.725 177.126 175.510 -0.181 0.000 1.019 307 N CA 1.448 54.276 53.050 -0.369 0.000 0.856 307 N CB -0.083 38.065 38.487 -0.564 0.000 0.993 307 N HN 0.070 nan 8.380 nan 0.000 0.426 308 E N 0.261 120.366 120.200 -0.158 0.000 2.107 308 E HA -0.066 4.285 4.350 0.002 0.000 0.191 308 E C 2.104 178.684 176.600 -0.034 0.000 0.982 308 E CA 0.496 56.840 56.400 -0.094 0.000 0.809 308 E CB -0.274 29.378 29.700 -0.080 0.000 0.756 308 E HN 0.476 nan 8.360 nan 0.000 0.459 309 L N 0.311 121.544 121.223 0.018 0.000 2.027 309 L HA -0.139 4.203 4.340 0.002 0.000 0.206 309 L C 2.504 179.467 176.870 0.155 0.000 1.074 309 L CA 0.805 55.745 54.840 0.167 0.000 0.745 309 L CB -0.500 41.678 42.059 0.198 0.000 0.898 309 L HN -0.020 nan 8.230 nan 0.000 0.433 310 V N -0.002 119.994 119.914 0.136 0.000 2.515 310 V HA -0.281 3.840 4.120 0.002 0.000 0.250 310 V C 2.137 178.235 176.094 0.008 0.000 1.058 310 V CA 1.969 64.335 62.300 0.111 0.000 1.064 310 V CB -0.460 31.395 31.823 0.052 0.000 0.675 310 V HN 0.496 nan 8.190 nan 0.000 0.461 311 D N 0.653 121.028 120.400 -0.042 0.000 2.097 311 D HA -0.172 4.469 4.640 0.002 0.000 0.195 311 D C 2.115 178.346 176.300 -0.115 0.000 0.989 311 D CA 1.630 55.586 54.000 -0.073 0.000 0.827 311 D CB -0.122 40.628 40.800 -0.083 0.000 0.966 311 D HN 0.364 nan 8.370 nan 0.000 0.456 312 A N 0.181 122.889 122.820 -0.187 0.000 1.930 312 A HA -0.160 4.161 4.320 0.002 0.000 0.217 312 A C 2.163 179.552 177.584 -0.326 0.000 1.175 312 A CA 1.643 53.456 52.037 -0.374 0.000 0.627 312 A CB -0.766 17.785 19.000 -0.747 0.000 0.815 312 A HN 0.430 nan 8.150 nan 0.000 0.443 313 E N -0.290 119.819 120.200 -0.151 0.000 2.268 313 E HA -0.019 4.332 4.350 0.002 0.000 0.195 313 E C 1.926 178.532 176.600 0.010 0.000 0.995 313 E CA 0.726 57.134 56.400 0.013 0.000 0.836 313 E CB -0.159 29.660 29.700 0.200 0.000 0.763 313 E HN 0.575 nan 8.360 nan 0.000 0.491 314 A N 2.088 124.894 122.820 -0.024 0.000 1.835 314 A HA -0.111 4.210 4.320 0.002 0.000 0.213 314 A C 1.920 179.483 177.584 -0.034 0.000 1.210 314 A CA 1.053 53.079 52.037 -0.019 0.000 0.605 314 A CB -0.385 18.599 19.000 -0.028 0.000 0.860 314 A HN 0.244 nan 8.150 nan 0.000 0.447 315 R N 0.639 121.101 120.500 -0.063 0.000 2.362 315 R HA 0.090 4.431 4.340 0.002 0.000 0.204 315 R C 0.776 177.037 176.300 -0.064 0.000 1.088 315 R CA 0.557 56.620 56.100 -0.062 0.000 1.121 315 R CB -1.702 28.552 30.300 -0.077 0.000 0.954 315 R HN 0.797 nan 8.270 nan 0.000 0.478 316 G N 1.490 110.257 108.800 -0.055 0.000 2.306 316 G HA2 -0.262 3.699 3.960 0.002 0.000 0.274 316 G HA3 -0.262 3.699 3.960 0.002 0.000 0.274 316 G C 0.123 174.989 174.900 -0.057 0.000 0.890 316 G CA 0.275 45.352 45.100 -0.038 0.000 1.298 316 G HN 0.265 nan 8.290 nan 0.000 0.445 317 V N 3.277 123.117 119.914 -0.124 0.000 2.359 317 V HA 0.059 4.181 4.120 0.002 0.000 0.248 317 V C 1.515 177.605 176.094 -0.007 0.000 1.091 317 V CA 0.346 62.582 62.300 -0.106 0.000 1.103 317 V CB -0.326 31.345 31.823 -0.253 0.000 1.176 317 V HN 0.767 nan 8.190 nan 0.000 0.488 318 K N 3.263 123.668 120.400 0.008 0.000 2.559 318 K HA 0.171 4.492 4.320 0.002 0.000 0.279 318 K C 1.267 177.892 176.600 0.041 0.000 0.967 318 K CA 0.485 56.787 56.287 0.026 0.000 1.000 318 K CB -0.010 32.511 32.500 0.035 0.000 0.890 318 K HN 0.800 nan 8.250 nan 0.000 0.501 319 G N 2.251 111.061 108.800 0.016 0.000 2.377 319 G HA2 -0.360 3.602 3.960 0.002 0.000 0.250 319 G HA3 -0.360 3.602 3.960 0.002 0.000 0.250 319 G C -0.002 174.867 174.900 -0.052 0.000 1.039 319 G CA 0.392 45.521 45.100 0.047 0.000 0.625 319 G HN 0.763 nan 8.290 nan 0.000 0.526 320 F N 3.832 123.637 119.950 -0.242 0.000 2.495 320 F HA 0.460 4.988 4.527 0.002 0.000 0.370 320 F C 0.389 175.942 175.800 -0.411 0.000 1.117 320 F CA 0.061 57.933 58.000 -0.212 0.000 1.060 320 F CB 0.059 38.984 39.000 -0.125 0.000 1.065 320 F HN 0.231 nan 8.300 nan 0.000 0.571 321 H N 6.842 125.713 119.070 -0.331 0.000 2.490 321 H HA 0.212 4.769 4.556 0.002 0.000 0.230 321 H C -2.248 172.827 175.328 -0.423 0.000 1.417 321 H CA -1.446 54.431 56.048 -0.286 0.000 1.449 321 H CB 0.182 29.887 29.762 -0.093 0.000 1.649 321 H HN 0.495 nan 8.280 nan 0.000 0.519 322 P HA 0.129 nan 4.420 nan 0.000 0.266 322 P C -0.044 176.924 177.300 -0.554 0.000 1.195 322 P CA -0.317 62.426 63.100 -0.595 0.000 0.768 322 P CB 1.191 32.499 31.700 -0.652 0.000 0.838 323 A N 3.898 126.453 122.820 -0.443 0.000 2.343 323 A HA 0.238 4.559 4.320 0.002 0.000 0.305 323 A C 0.245 177.689 177.584 -0.233 0.000 1.308 323 A CA -0.470 51.396 52.037 -0.285 0.000 0.949 323 A CB -0.505 18.413 19.000 -0.137 0.000 1.148 323 A HN 0.547 nan 8.150 nan 0.000 0.545 324 H N 2.562 121.691 119.070 0.099 0.000 2.580 324 H HA 0.533 5.090 4.556 0.002 0.000 0.322 324 H C -0.141 175.338 175.328 0.252 0.000 1.082 324 H CA 0.281 56.502 56.048 0.289 0.000 1.383 324 H CB 0.975 30.953 29.762 0.360 0.000 1.450 324 H HN 0.664 nan 8.280 nan 0.000 0.505 325 M N 2.898 122.774 119.600 0.459 0.000 2.470 325 M HA 0.370 4.852 4.480 0.002 0.000 0.285 325 M C -0.628 175.873 176.300 0.334 0.000 1.213 325 M CA -0.515 54.974 55.300 0.315 0.000 0.901 325 M CB 2.808 35.563 32.600 0.259 0.000 1.718 325 M HN 0.291 nan 8.290 nan 0.000 0.469 326 I N 1.468 122.143 120.570 0.175 0.000 2.331 326 I HA 0.269 4.441 4.170 0.002 0.000 0.292 326 I C -0.665 175.417 176.117 -0.057 0.000 0.998 326 I CA -0.110 61.270 61.300 0.134 0.000 1.267 326 I CB 1.023 39.075 38.000 0.086 0.000 1.386 326 I HN 0.559 nan 8.210 nan 0.000 0.476 327 D N 7.032 127.396 120.400 -0.059 0.000 2.408 327 D HA 0.355 4.996 4.640 0.002 0.000 0.261 327 D C -0.869 175.427 176.300 -0.007 0.000 1.190 327 D CA -0.210 53.726 54.000 -0.107 0.000 0.910 327 D CB 0.742 41.328 40.800 -0.356 0.000 1.097 327 D HN 0.481 nan 8.370 nan 0.000 0.522 328 Q N 1.363 121.146 119.800 -0.029 0.000 2.495 328 Q HA 0.568 4.909 4.340 0.002 0.000 0.287 328 Q C -0.777 175.055 176.000 -0.279 0.000 1.078 328 Q CA -1.157 54.572 55.803 -0.125 0.000 0.793 328 Q CB 2.439 31.108 28.738 -0.115 0.000 1.459 328 Q HN 0.001 nan 8.270 nan 0.000 0.422 329 K N 1.191 121.351 120.400 -0.399 0.000 2.378 329 K HA 0.444 4.766 4.320 0.002 0.000 0.252 329 K C -1.540 174.741 176.600 -0.531 0.000 0.931 329 K CA -0.599 55.480 56.287 -0.348 0.000 0.794 329 K CB 1.614 34.069 32.500 -0.074 0.000 1.181 329 K HN 0.618 nan 8.250 nan 0.000 0.425 330 H N 1.463 120.571 119.070 0.063 0.000 2.718 330 H HA 0.327 4.885 4.556 0.002 0.000 0.295 330 H C 0.434 175.807 175.328 0.075 0.000 1.051 330 H CA -0.510 55.572 56.048 0.057 0.000 1.260 330 H CB 0.729 30.511 29.762 0.033 0.000 1.403 330 H HN 0.419 nan 8.280 nan 0.000 0.488 331 N N 1.831 120.618 118.700 0.145 0.000 2.405 331 N HA -0.045 4.697 4.740 0.002 0.000 0.175 331 N C 0.982 176.587 175.510 0.158 0.000 1.051 331 N CA 0.685 53.829 53.050 0.156 0.000 0.899 331 N CB 0.946 39.526 38.487 0.154 0.000 1.000 331 N HN 0.487 nan 8.380 nan 0.000 0.451 332 V N -2.391 117.600 119.914 0.128 0.000 3.111 332 V HA 0.430 4.551 4.120 0.002 0.000 0.343 332 V C 0.066 176.205 176.094 0.076 0.000 1.417 332 V CA -0.280 62.072 62.300 0.086 0.000 1.142 332 V CB -0.168 31.686 31.823 0.053 0.000 1.114 332 V HN 0.142 nan 8.190 nan 0.000 0.520 333 T N -3.724 110.889 114.554 0.097 0.000 2.812 333 T HA 0.473 4.824 4.350 0.002 0.000 0.294 333 T C -1.188 173.549 174.700 0.062 0.000 1.159 333 T CA -0.324 61.817 62.100 0.069 0.000 1.008 333 T CB 2.125 71.026 68.868 0.054 0.000 1.289 333 T HN 0.159 nan 8.240 nan 0.000 0.514 334 D N 1.313 121.734 120.400 0.035 0.000 2.358 334 D HA 0.236 4.878 4.640 0.002 0.000 0.258 334 D C -1.526 174.727 176.300 -0.079 0.000 1.223 334 D CA -1.917 52.102 54.000 0.031 0.000 0.886 334 D CB 1.376 42.224 40.800 0.080 0.000 1.120 334 D HN 0.113 nan 8.370 nan 0.000 0.482 335 P HA -0.147 nan 4.420 nan 0.000 0.216 335 P C 1.631 178.703 177.300 -0.381 0.000 1.154 335 P CA 1.055 64.002 63.100 -0.255 0.000 0.865 335 P CB 0.247 31.933 31.700 -0.024 0.000 0.789 336 I N -0.598 119.814 120.570 -0.263 0.000 2.226 336 I HA -0.228 3.944 4.170 0.002 0.000 0.245 336 I C 2.236 178.061 176.117 -0.488 0.000 1.100 336 I CA 1.526 62.601 61.300 -0.374 0.000 1.374 336 I CB -0.654 37.093 38.000 -0.422 0.000 1.057 336 I HN 0.031 nan 8.210 nan 0.000 0.413 337 E N 0.404 120.320 120.200 -0.473 0.000 2.072 337 E HA -0.156 4.196 4.350 0.002 0.000 0.191 337 E C 2.352 178.797 176.600 -0.260 0.000 0.985 337 E CA 1.342 57.521 56.400 -0.368 0.000 0.801 337 E CB -0.085 29.491 29.700 -0.206 0.000 0.750 337 E HN 0.327 nan 8.360 nan 0.000 0.452 338 S N 0.980 116.506 115.700 -0.290 0.000 2.368 338 S HA -0.083 4.389 4.470 0.002 0.000 0.225 338 S C 2.016 176.468 174.600 -0.247 0.000 1.030 338 S CA 0.727 58.775 58.200 -0.254 0.000 0.999 338 S CB -0.114 62.893 63.200 -0.322 0.000 0.844 338 S HN 0.170 nan 8.310 nan 0.000 0.459 339 L N 0.794 121.801 121.223 -0.360 0.000 2.093 339 L HA -0.072 4.269 4.340 0.002 0.000 0.208 339 L C 2.128 178.910 176.870 -0.147 0.000 1.085 339 L CA 0.932 55.649 54.840 -0.205 0.000 0.755 339 L CB -0.487 41.443 42.059 -0.214 0.000 0.904 339 L HN 0.311 nan 8.230 nan 0.000 0.435 340 I N 0.021 120.478 120.570 -0.189 0.000 2.142 340 I HA -0.309 3.863 4.170 0.002 0.000 0.240 340 I C 2.096 178.154 176.117 -0.098 0.000 1.078 340 I CA 1.342 62.553 61.300 -0.148 0.000 1.343 340 I CB -0.330 37.556 38.000 -0.191 0.000 1.046 340 I HN 0.332 nan 8.210 nan 0.000 0.405 341 N N 0.331 118.974 118.700 -0.094 0.000 2.309 341 N HA -0.097 4.644 4.740 0.002 0.000 0.182 341 N C 1.940 177.425 175.510 -0.041 0.000 1.018 341 N CA 0.992 54.007 53.050 -0.059 0.000 0.876 341 N CB -0.177 38.282 38.487 -0.047 0.000 0.972 341 N HN 0.201 nan 8.380 nan 0.000 0.434 342 S N 0.493 116.172 115.700 -0.034 0.000 2.371 342 S HA 0.017 4.489 4.470 0.002 0.000 0.224 342 S C 2.065 176.648 174.600 -0.029 0.000 1.029 342 S CA 0.926 59.123 58.200 -0.005 0.000 0.978 342 S CB -0.227 62.997 63.200 0.040 0.000 0.833 342 S HN 0.475 nan 8.310 nan 0.000 0.466 343 A N 2.247 125.047 122.820 -0.033 0.000 1.933 343 A HA -0.152 4.170 4.320 0.002 0.000 0.218 343 A C 1.843 179.397 177.584 -0.050 0.000 1.175 343 A CA 1.605 53.625 52.037 -0.028 0.000 0.628 343 A CB -0.838 18.154 19.000 -0.014 0.000 0.814 343 A HN 0.617 nan 8.150 nan 0.000 0.444 344 N N -0.892 117.777 118.700 -0.053 0.000 2.120 344 N HA -0.187 4.554 4.740 0.002 0.000 0.188 344 N C 1.827 177.280 175.510 -0.094 0.000 1.024 344 N CA 1.279 54.293 53.050 -0.061 0.000 0.852 344 N CB -0.131 38.326 38.487 -0.050 0.000 1.003 344 N HN 0.523 nan 8.380 nan 0.000 0.424 345 E N 1.331 121.480 120.200 -0.085 0.000 2.153 345 E HA -0.056 4.296 4.350 0.002 0.000 0.194 345 E C 1.713 178.206 176.600 -0.177 0.000 0.988 345 E CA 0.811 57.156 56.400 -0.093 0.000 0.811 345 E CB -0.066 29.610 29.700 -0.041 0.000 0.746 345 E HN 0.355 nan 8.360 nan 0.000 0.466 346 I N -0.154 120.279 120.570 -0.229 0.000 2.252 346 I HA -0.220 3.952 4.170 0.002 0.000 0.245 346 I C 2.479 178.199 176.117 -0.662 0.000 1.102 346 I CA 0.966 62.009 61.300 -0.427 0.000 1.385 346 I CB -0.208 37.563 38.000 -0.382 0.000 1.064 346 I HN 0.041 nan 8.210 nan 0.000 0.414 347 R N 0.204 120.457 120.500 -0.411 0.000 2.115 347 R HA -0.134 4.207 4.340 0.002 0.000 0.230 347 R C 2.421 178.508 176.300 -0.355 0.000 1.111 347 R CA 0.906 56.763 56.100 -0.406 0.000 0.976 347 R CB -0.249 29.964 30.300 -0.144 0.000 0.870 347 R HN 0.313 nan 8.270 nan 0.000 0.445 348 R N 0.557 120.893 120.500 -0.274 0.000 2.073 348 R HA -0.116 4.226 4.340 0.002 0.000 0.234 348 R C 2.103 178.271 176.300 -0.219 0.000 1.134 348 R CA 1.619 57.599 56.100 -0.199 0.000 0.952 348 R CB -0.219 30.002 30.300 -0.133 0.000 0.850 348 R HN 0.185 nan 8.270 nan 0.000 0.433 349 A N 0.009 122.654 122.820 -0.290 0.000 1.933 349 A HA -0.215 4.106 4.320 0.002 0.000 0.218 349 A C 1.998 179.323 177.584 -0.431 0.000 1.175 349 A CA 1.308 53.228 52.037 -0.195 0.000 0.628 349 A CB -0.832 18.076 19.000 -0.154 0.000 0.814 349 A HN 0.624 nan 8.150 nan 0.000 0.444 350 Y N 0.745 120.343 120.300 -1.170 0.000 2.145 350 Y HA -0.079 4.472 4.550 0.002 0.000 0.286 350 Y C 2.637 178.262 175.900 -0.458 0.000 1.145 350 Y CA 1.193 58.640 58.100 -1.088 0.000 1.148 350 Y CB -0.772 36.748 38.460 -1.566 0.000 0.981 350 Y HN 0.295 nan 8.280 nan 0.000 0.507 351 A N 0.300 122.835 122.820 -0.475 0.000 1.908 351 A HA -0.274 4.047 4.320 0.002 0.000 0.218 351 A C 2.125 179.568 177.584 -0.235 0.000 1.181 351 A CA 2.098 53.910 52.037 -0.376 0.000 0.627 351 A CB -0.833 18.038 19.000 -0.214 0.000 0.818 351 A HN 0.690 nan 8.150 nan 0.000 0.445 352 Q N -0.774 118.967 119.800 -0.099 0.000 2.124 352 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 352 Q C 2.370 178.517 176.000 0.246 0.000 0.977 352 Q CA 1.283 57.133 55.803 0.079 0.000 0.850 352 Q CB -0.385 28.446 28.738 0.154 0.000 0.901 352 Q HN 0.692 nan 8.270 nan 0.000 0.429 353 A N 0.784 123.694 122.820 0.151 0.000 1.972 353 A HA -0.129 4.192 4.320 0.002 0.000 0.219 353 A C 1.982 179.524 177.584 -0.071 0.000 1.169 353 A CA 0.952 52.994 52.037 0.008 0.000 0.635 353 A CB -0.530 18.386 19.000 -0.139 0.000 0.810 353 A HN 0.298 nan 8.150 nan 0.000 0.446 354 L N -0.659 120.438 121.223 -0.210 0.000 2.275 354 L HA -0.073 4.268 4.340 0.002 0.000 0.215 354 L C 2.037 178.845 176.870 -0.104 0.000 1.119 354 L CA 0.524 55.233 54.840 -0.219 0.000 0.790 354 L CB -0.324 41.511 42.059 -0.373 0.000 0.919 354 L HN 0.381 nan 8.230 nan 0.000 0.443 355 L N -0.900 120.291 121.223 -0.054 0.000 2.418 355 L HA 0.024 4.365 4.340 0.002 0.000 0.218 355 L C 0.820 177.704 176.870 0.023 0.000 1.125 355 L CA -0.244 54.583 54.840 -0.022 0.000 0.835 355 L CB -0.097 41.948 42.059 -0.023 0.000 0.953 355 L HN -0.047 nan 8.230 nan 0.000 0.454 356 V N 1.364 121.316 119.914 0.063 0.000 2.617 356 V HA -0.133 3.989 4.120 0.002 0.000 0.304 356 V C 0.508 176.628 176.094 0.044 0.000 1.040 356 V CA 0.200 62.553 62.300 0.088 0.000 1.149 356 V CB 0.520 32.406 31.823 0.105 0.000 0.914 356 V HN 0.157 nan 8.190 nan 0.000 0.487 357 D N 5.623 126.055 120.400 0.052 0.000 2.435 357 D HA 0.076 4.717 4.640 0.002 0.000 0.230 357 D C 1.360 177.676 176.300 0.027 0.000 1.215 357 D CA -0.310 53.709 54.000 0.031 0.000 0.947 357 D CB 0.500 41.325 40.800 0.040 0.000 1.048 357 D HN 0.354 nan 8.370 nan 0.000 0.512 358 R N 2.857 123.362 120.500 0.008 0.000 2.105 358 R HA -0.138 4.203 4.340 0.002 0.000 0.239 358 R C 1.787 178.076 176.300 -0.017 0.000 1.135 358 R CA 1.243 57.342 56.100 -0.002 0.000 0.967 358 R CB -0.849 29.443 30.300 -0.014 0.000 0.861 358 R HN 0.486 nan 8.270 nan 0.000 0.442 359 A N 1.215 124.018 122.820 -0.029 0.000 1.873 359 A HA -0.033 4.288 4.320 0.002 0.000 0.215 359 A C 2.426 179.954 177.584 -0.093 0.000 1.186 359 A CA 1.785 53.790 52.037 -0.054 0.000 0.616 359 A CB -0.589 18.380 19.000 -0.052 0.000 0.823 359 A HN 0.341 nan 8.150 nan 0.000 0.442 360 A N -0.523 122.245 122.820 -0.087 0.000 1.902 360 A HA -0.020 4.302 4.320 0.002 0.000 0.217 360 A C 2.135 179.630 177.584 -0.149 0.000 1.181 360 A CA 1.724 53.652 52.037 -0.181 0.000 0.623 360 A CB -0.666 18.316 19.000 -0.029 0.000 0.818 360 A HN 0.663 nan 8.150 nan 0.000 0.443 361 L N 0.013 121.258 121.223 0.036 0.000 2.012 361 L HA -0.142 4.199 4.340 0.002 0.000 0.210 361 L C 2.626 179.524 176.870 0.047 0.000 1.073 361 L CA 2.687 57.597 54.840 0.116 0.000 0.748 361 L CB -0.900 41.211 42.059 0.088 0.000 0.891 361 L HN 0.369 nan 8.230 nan 0.000 0.431 362 S N -0.646 115.045 115.700 -0.015 0.000 2.370 362 S HA -0.161 4.311 4.470 0.002 0.000 0.226 362 S C 2.075 176.643 174.600 -0.053 0.000 1.033 362 S CA 1.405 59.588 58.200 -0.028 0.000 1.011 362 S CB -0.962 62.213 63.200 -0.041 0.000 0.852 362 S HN 0.677 nan 8.310 nan 0.000 0.457 363 G N -0.502 108.215 108.800 -0.138 0.000 2.421 363 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 363 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 363 G C 1.144 175.957 174.900 -0.146 0.000 1.171 363 G CA 0.998 45.978 45.100 -0.200 0.000 0.775 363 G HN 0.605 nan 8.290 nan 0.000 0.543 364 Y N 0.900 121.200 120.300 0.000 0.000 2.352 364 Y HA -0.006 4.545 4.550 0.002 0.000 0.292 364 Y C 3.064 178.965 175.900 0.001 0.000 1.136 364 Y CA 0.990 59.091 58.100 0.003 0.000 1.227 364 Y CB -0.369 38.095 38.460 0.007 0.000 0.991 364 Y HN 0.299 nan 8.280 nan 0.000 0.545 365 Q N -0.244 119.634 119.800 0.131 0.000 2.049 365 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 365 Q C 1.983 178.010 176.000 0.046 0.000 0.971 365 Q CA 1.185 57.032 55.803 0.074 0.000 0.833 365 Q CB -0.053 28.711 28.738 0.044 0.000 0.896 365 Q HN 0.366 nan 8.270 nan 0.000 0.434 366 E N 0.936 121.151 120.200 0.025 0.000 2.153 366 E HA -0.146 4.205 4.350 0.002 0.000 0.194 366 E C 1.040 177.653 176.600 0.022 0.000 0.988 366 E CA 0.934 57.341 56.400 0.011 0.000 0.811 366 E CB -0.050 29.645 29.700 -0.008 0.000 0.746 366 E HN 0.345 nan 8.360 nan 0.000 0.466 367 D N 0.594 121.018 120.400 0.040 0.000 2.340 367 D HA -0.010 4.632 4.640 0.002 0.000 0.220 367 D C -0.080 176.257 176.300 0.060 0.000 1.039 367 D CA -0.005 54.025 54.000 0.051 0.000 0.866 367 D CB 0.044 40.886 40.800 0.070 0.000 0.913 367 D HN 0.067 nan 8.370 nan 0.000 0.523 368 N N 1.906 120.642 118.700 0.060 0.000 2.735 368 N HA -0.184 4.557 4.740 0.002 0.000 0.248 368 N C -0.498 175.043 175.510 0.052 0.000 1.083 368 N CA 0.602 53.681 53.050 0.049 0.000 0.703 368 N CB -0.980 37.526 38.487 0.031 0.000 1.005 368 N HN 0.282 nan 8.380 nan 0.000 0.550 369 D N 0.245 120.696 120.400 0.085 0.000 2.563 369 D HA 0.460 5.101 4.640 0.002 0.000 0.222 369 D C 1.220 177.520 176.300 0.000 0.000 1.145 369 D CA 0.185 54.216 54.000 0.052 0.000 1.001 369 D CB 0.290 41.164 40.800 0.124 0.000 1.049 369 D HN 0.324 nan 8.370 nan 0.000 0.515 370 A N 3.494 126.313 122.820 -0.003 0.000 1.917 370 A HA -0.193 4.129 4.320 0.002 0.000 0.219 370 A C 2.088 179.644 177.584 -0.046 0.000 1.182 370 A CA 1.070 53.100 52.037 -0.011 0.000 0.633 370 A CB -0.513 18.486 19.000 -0.003 0.000 0.819 370 A HN 0.604 nan 8.150 nan 0.000 0.448 371 L N -1.400 119.780 121.223 -0.071 0.000 2.017 371 L HA -0.166 4.175 4.340 0.002 0.000 0.208 371 L C 2.451 179.218 176.870 -0.171 0.000 1.073 371 L CA 1.751 56.534 54.840 -0.095 0.000 0.745 371 L CB -0.210 41.797 42.059 -0.086 0.000 0.894 371 L HN 0.280 nan 8.230 nan 0.000 0.432 372 M N -0.666 118.745 119.600 -0.316 0.000 2.319 372 M HA -0.055 4.426 4.480 0.002 0.000 0.265 372 M C 2.381 178.371 176.300 -0.517 0.000 1.068 372 M CA 1.424 56.354 55.300 -0.617 0.000 1.118 372 M CB -1.436 30.371 32.600 -1.322 0.000 1.395 372 M HN 0.461 nan 8.290 nan 0.000 0.435 373 A N -0.679 121.994 122.820 -0.245 0.000 1.873 373 A HA -0.144 4.177 4.320 0.002 0.000 0.215 373 A C 2.390 179.987 177.584 0.022 0.000 1.186 373 A CA 2.291 54.332 52.037 0.007 0.000 0.616 373 A CB -1.103 17.940 19.000 0.072 0.000 0.823 373 A HN 0.417 nan 8.150 nan 0.000 0.442 374 T N -0.978 113.574 114.554 -0.003 0.000 2.821 374 T HA -0.113 4.239 4.350 0.002 0.000 0.267 374 T C 1.905 176.628 174.700 0.039 0.000 1.046 374 T CA 1.781 63.907 62.100 0.044 0.000 1.139 374 T CB -0.203 68.685 68.868 0.033 0.000 0.871 374 T HN 0.608 nan 8.240 nan 0.000 0.454 375 E N 0.385 120.567 120.200 -0.031 0.000 2.204 375 E HA -0.059 4.293 4.350 0.002 0.000 0.194 375 E C 2.098 178.702 176.600 0.007 0.000 0.989 375 E CA 1.414 57.793 56.400 -0.035 0.000 0.824 375 E CB -0.561 29.085 29.700 -0.090 0.000 0.756 375 E HN 0.378 nan 8.360 nan 0.000 0.477 376 T N 0.722 115.293 114.554 0.029 0.000 2.821 376 T HA -0.046 4.306 4.350 0.002 0.000 0.267 376 T C 1.691 176.473 174.700 0.137 0.000 1.046 376 T CA 1.148 63.309 62.100 0.102 0.000 1.139 376 T CB -0.132 68.847 68.868 0.186 0.000 0.871 376 T HN 0.145 nan 8.240 nan 0.000 0.454 377 L N 0.310 121.638 121.223 0.174 0.000 2.072 377 L HA -0.021 4.321 4.340 0.002 0.000 0.205 377 L C 2.733 179.742 176.870 0.231 0.000 1.079 377 L CA 0.929 55.951 54.840 0.304 0.000 0.752 377 L CB -0.391 41.897 42.059 0.381 0.000 0.906 377 L HN 0.054 nan 8.230 nan 0.000 0.436 378 K N 0.511 120.992 120.400 0.135 0.000 2.147 378 K HA -0.126 4.195 4.320 0.002 0.000 0.205 378 K C 2.123 178.720 176.600 -0.004 0.000 1.049 378 K CA 1.167 57.478 56.287 0.041 0.000 0.936 378 K CB -0.272 32.217 32.500 -0.019 0.000 0.722 378 K HN 0.306 nan 8.250 nan 0.000 0.446 379 R N 0.150 120.657 120.500 0.011 0.000 2.120 379 R HA -0.076 4.265 4.340 0.002 0.000 0.234 379 R C 2.241 178.524 176.300 -0.029 0.000 1.123 379 R CA 1.262 57.353 56.100 -0.014 0.000 0.975 379 R CB -0.218 30.086 30.300 0.007 0.000 0.866 379 R HN 0.160 nan 8.270 nan 0.000 0.446 380 A N 0.086 122.912 122.820 0.011 0.000 1.874 380 A HA -0.158 4.163 4.320 0.002 0.000 0.214 380 A C 1.915 179.428 177.584 -0.119 0.000 1.189 380 A CA 0.748 52.789 52.037 0.007 0.000 0.615 380 A CB -0.680 18.418 19.000 0.162 0.000 0.830 380 A HN 0.393 nan 8.150 nan 0.000 0.443 381 Y N 0.891 120.925 120.300 -0.443 0.000 2.224 381 Y HA -0.161 4.390 4.550 0.002 0.000 0.289 381 Y C 2.356 178.042 175.900 -0.357 0.000 1.146 381 Y CA 1.846 59.534 58.100 -0.687 0.000 1.182 381 Y CB -0.211 37.648 38.460 -1.001 0.000 0.983 381 Y HN 0.223 nan 8.280 nan 0.000 0.524 382 R N -0.343 119.944 120.500 -0.355 0.000 2.189 382 R HA -0.024 4.317 4.340 0.002 0.000 0.223 382 R C 0.404 176.523 176.300 -0.302 0.000 1.092 382 R CA 0.971 56.861 56.100 -0.350 0.000 0.989 382 R CB -0.557 29.630 30.300 -0.189 0.000 0.876 382 R HN 0.173 nan 8.270 nan 0.000 0.457 383 T N 1.633 116.037 114.554 -0.249 0.000 2.853 383 T HA -0.036 4.315 4.350 0.002 0.000 0.298 383 T C -0.150 174.422 174.700 -0.214 0.000 0.978 383 T CA -0.074 61.910 62.100 -0.193 0.000 1.152 383 T CB 0.905 69.685 68.868 -0.146 0.000 0.914 383 T HN 0.003 nan 8.240 nan 0.000 0.539 384 D N 3.202 123.496 120.400 -0.176 0.000 2.374 384 D HA 0.109 4.751 4.640 0.002 0.000 0.240 384 D C 1.099 177.321 176.300 -0.131 0.000 1.229 384 D CA -0.723 53.182 54.000 -0.159 0.000 0.895 384 D CB 0.414 41.138 40.800 -0.128 0.000 1.046 384 D HN 0.333 nan 8.370 nan 0.000 0.498 385 V N 1.649 121.484 119.914 -0.133 0.000 3.633 385 V HA 0.122 4.243 4.120 0.002 0.000 0.283 385 V C 1.707 177.757 176.094 -0.072 0.000 1.305 385 V CA 0.130 62.366 62.300 -0.108 0.000 1.153 385 V CB -0.077 31.675 31.823 -0.117 0.000 0.950 385 V HN 0.316 nan 8.190 nan 0.000 0.432 386 E N 2.563 122.722 120.200 -0.068 0.000 2.130 386 E HA -0.130 4.221 4.350 0.002 0.000 0.196 386 E C -0.172 176.429 176.600 0.002 0.000 0.998 386 E CA 2.374 58.751 56.400 -0.039 0.000 0.806 386 E CB -1.442 28.233 29.700 -0.042 0.000 0.738 386 E HN 0.512 nan 8.360 nan 0.000 0.459 387 P HA -0.125 nan 4.420 nan 0.000 0.218 387 P C 0.979 178.403 177.300 0.207 0.000 1.149 387 P CA 1.031 64.194 63.100 0.105 0.000 0.817 387 P CB 0.028 31.777 31.700 0.082 0.000 0.785 388 I N -1.676 118.966 120.570 0.120 0.000 2.252 388 I HA -0.141 4.030 4.170 0.002 0.000 0.245 388 I C 2.081 178.259 176.117 0.101 0.000 1.102 388 I CA 1.115 62.512 61.300 0.161 0.000 1.385 388 I CB -1.802 36.217 38.000 0.030 0.000 1.064 388 I HN -0.083 nan 8.210 nan 0.000 0.414 389 L N 0.886 122.131 121.223 0.037 0.000 2.046 389 L HA -0.115 4.226 4.340 0.002 0.000 0.208 389 L C 2.631 179.515 176.870 0.023 0.000 1.077 389 L CA 2.073 56.922 54.840 0.015 0.000 0.747 389 L CB -1.368 40.680 42.059 -0.018 0.000 0.896 389 L HN 0.224 nan 8.230 nan 0.000 0.432 390 A N -0.945 121.891 122.820 0.027 0.000 1.898 390 A HA -0.217 4.105 4.320 0.002 0.000 0.216 390 A C 2.315 179.899 177.584 0.001 0.000 1.181 390 A CA 1.666 53.712 52.037 0.015 0.000 0.620 390 A CB -0.485 18.525 19.000 0.017 0.000 0.819 390 A HN 0.392 nan 8.150 nan 0.000 0.442 391 E N 0.361 120.562 120.200 0.003 0.000 2.106 391 E HA -0.001 4.350 4.350 0.002 0.000 0.192 391 E C 1.959 178.527 176.600 -0.053 0.000 0.984 391 E CA 1.434 57.777 56.400 -0.095 0.000 0.806 391 E CB -0.477 29.053 29.700 -0.283 0.000 0.750 391 E HN 0.440 nan 8.360 nan 0.000 0.458 392 A N 0.895 123.721 122.820 0.010 0.000 1.902 392 A HA -0.189 4.132 4.320 0.002 0.000 0.217 392 A C 2.247 179.845 177.584 0.023 0.000 1.181 392 A CA 1.697 53.749 52.037 0.026 0.000 0.623 392 A CB -0.471 18.558 19.000 0.048 0.000 0.818 392 A HN 0.213 nan 8.150 nan 0.000 0.443 393 R N -1.132 119.380 120.500 0.020 0.000 2.066 393 R HA -0.098 4.243 4.340 0.002 0.000 0.232 393 R C 2.565 178.872 176.300 0.011 0.000 1.131 393 R CA 1.432 57.546 56.100 0.022 0.000 0.955 393 R CB -0.362 29.947 30.300 0.016 0.000 0.851 393 R HN 0.550 nan 8.270 nan 0.000 0.432 394 R N 1.625 122.120 120.500 -0.008 0.000 2.091 394 R HA -0.165 4.176 4.340 0.002 0.000 0.238 394 R C 2.108 178.398 176.300 -0.017 0.000 1.136 394 R CA 1.965 58.054 56.100 -0.018 0.000 0.959 394 R CB -0.089 30.185 30.300 -0.044 0.000 0.856 394 R HN 0.236 nan 8.270 nan 0.000 0.437 395 R N -0.187 120.298 120.500 -0.025 0.000 2.313 395 R HA 0.021 4.362 4.340 0.002 0.000 0.199 395 R C 0.567 176.873 176.300 0.010 0.000 0.958 395 R CA 1.289 57.379 56.100 -0.017 0.000 1.047 395 R CB 0.146 30.424 30.300 -0.036 0.000 0.955 395 R HN 0.182 nan 8.270 nan 0.000 0.481 396 T N -4.242 110.327 114.554 0.024 0.000 3.132 396 T HA 0.365 4.716 4.350 0.002 0.000 0.274 396 T C 1.111 175.838 174.700 0.045 0.000 1.011 396 T CA 0.061 62.187 62.100 0.043 0.000 0.899 396 T CB 1.055 69.963 68.868 0.066 0.000 1.089 396 T HN 0.359 nan 8.240 nan 0.000 0.543 397 G N 0.169 108.993 108.800 0.040 0.000 2.176 397 G HA2 -0.033 3.928 3.960 0.002 0.000 0.232 397 G HA3 -0.033 3.928 3.960 0.002 0.000 0.232 397 G C 0.499 175.431 174.900 0.053 0.000 0.986 397 G CA -0.231 44.902 45.100 0.055 0.000 0.643 397 G HN 0.997 nan 8.290 nan 0.000 0.522 398 G N -0.274 108.548 108.800 0.037 0.000 2.531 398 G HA2 0.808 4.769 3.960 0.002 0.000 0.281 398 G HA3 0.808 4.769 3.960 0.002 0.000 0.281 398 G C 0.215 175.129 174.900 0.024 0.000 1.382 398 G CA 0.268 45.387 45.100 0.031 0.000 1.045 398 G HN 1.510 nan 8.290 nan 0.000 0.533 399 A N -1.377 121.454 122.820 0.019 0.000 2.324 399 A HA 0.567 4.888 4.320 0.002 0.000 0.330 399 A C 1.151 178.740 177.584 0.008 0.000 1.165 399 A CA -0.505 51.541 52.037 0.015 0.000 0.813 399 A CB 1.656 20.669 19.000 0.022 0.000 1.197 399 A HN 0.662 nan 8.150 nan 0.000 0.484 400 V N 1.168 121.084 119.914 0.004 0.000 2.332 400 V HA -0.113 4.009 4.120 0.002 0.000 0.248 400 V C 0.809 176.904 176.094 0.002 0.000 1.055 400 V CA 2.452 64.751 62.300 -0.000 0.000 1.038 400 V CB -0.311 31.510 31.823 -0.004 0.000 0.651 400 V HN 0.891 nan 8.190 nan 0.000 0.450 401 D N -1.507 118.897 120.400 0.006 0.000 2.408 401 D HA 0.245 4.886 4.640 0.002 0.000 0.261 401 D C -1.970 174.340 176.300 0.016 0.000 1.190 401 D CA -2.074 51.931 54.000 0.008 0.000 0.910 401 D CB 1.927 42.733 40.800 0.009 0.000 1.097 401 D HN 0.051 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.215 402 P C 1.652 178.976 177.300 0.040 0.000 1.163 402 P CA 0.719 63.826 63.100 0.012 0.000 0.894 402 P CB 0.494 32.182 31.700 -0.019 0.000 0.791 403 V N -0.278 119.650 119.914 0.024 0.000 2.427 403 V HA -0.237 3.884 4.120 0.002 0.000 0.248 403 V C 2.436 178.601 176.094 0.119 0.000 1.051 403 V CA 2.136 64.474 62.300 0.064 0.000 1.048 403 V CB -1.714 30.122 31.823 0.021 0.000 0.666 403 V HN 0.105 nan 8.190 nan 0.000 0.456 404 A N -0.277 122.584 122.820 0.069 0.000 1.902 404 A HA -0.215 4.106 4.320 0.002 0.000 0.217 404 A C 2.397 180.019 177.584 0.063 0.000 1.181 404 A CA 2.481 54.553 52.037 0.058 0.000 0.623 404 A CB -0.884 18.135 19.000 0.032 0.000 0.818 404 A HN 0.499 nan 8.150 nan 0.000 0.443 405 T N -1.680 112.915 114.554 0.068 0.000 2.821 405 T HA -0.121 4.230 4.350 0.002 0.000 0.267 405 T C 1.774 176.527 174.700 0.088 0.000 1.046 405 T CA 1.476 63.613 62.100 0.061 0.000 1.139 405 T CB -0.406 68.494 68.868 0.053 0.000 0.871 405 T HN 0.572 nan 8.240 nan 0.000 0.454 406 Y N 2.377 122.673 120.300 -0.006 0.000 2.128 406 Y HA -0.152 4.399 4.550 0.002 0.000 0.284 406 Y C 2.435 178.355 175.900 0.034 0.000 1.154 406 Y CA 1.325 59.423 58.100 -0.002 0.000 1.149 406 Y CB -0.159 38.285 38.460 -0.028 0.000 0.976 406 Y HN 0.008 nan 8.280 nan 0.000 0.505 407 R N -0.162 120.362 120.500 0.040 0.000 2.092 407 R HA -0.079 4.262 4.340 0.002 0.000 0.231 407 R C 2.493 178.753 176.300 -0.067 0.000 1.119 407 R CA 1.029 57.100 56.100 -0.048 0.000 0.970 407 R CB -0.629 29.703 30.300 0.052 0.000 0.864 407 R HN 0.432 nan 8.270 nan 0.000 0.440 408 A N 1.215 124.021 122.820 -0.025 0.000 2.019 408 A HA -0.164 4.157 4.320 0.002 0.000 0.219 408 A C 2.205 179.767 177.584 -0.036 0.000 1.164 408 A CA 1.787 53.811 52.037 -0.021 0.000 0.644 408 A CB -0.426 18.573 19.000 -0.002 0.000 0.805 408 A HN 0.430 nan 8.150 nan 0.000 0.449 409 S N -1.477 114.193 115.700 -0.051 0.000 2.428 409 S HA 0.273 4.745 4.470 0.002 0.000 0.230 409 S C 1.587 176.153 174.600 -0.057 0.000 1.014 409 S CA 1.267 59.445 58.200 -0.037 0.000 0.957 409 S CB -0.669 62.526 63.200 -0.009 0.000 0.784 409 S HN 1.965 nan 8.310 nan 0.000 0.499 410 G N 0.296 109.024 108.800 -0.120 0.000 2.160 410 G HA2 -0.381 3.581 3.960 0.002 0.000 0.251 410 G HA3 -0.381 3.581 3.960 0.002 0.000 0.251 410 G C 0.222 175.046 174.900 -0.127 0.000 1.008 410 G CA 0.459 45.489 45.100 -0.117 0.000 0.724 410 G HN 0.624 nan 8.290 nan 0.000 0.514 411 Y N 0.828 120.938 120.300 -0.317 0.000 2.114 411 Y HA -0.218 4.333 4.550 0.002 0.000 0.282 411 Y C 2.808 178.615 175.900 -0.155 0.000 1.165 411 Y CA 2.843 60.802 58.100 -0.235 0.000 1.148 411 Y CB -0.127 38.170 38.460 -0.271 0.000 0.972 411 Y HN 0.342 nan 8.280 nan 0.000 0.504 412 R N 0.907 121.353 120.500 -0.090 0.000 2.081 412 R HA -0.130 4.211 4.340 0.002 0.000 0.235 412 R C 2.232 178.486 176.300 -0.075 0.000 1.131 412 R CA 1.781 57.888 56.100 0.011 0.000 0.960 412 R CB -1.197 29.163 30.300 0.100 0.000 0.856 412 R HN 0.400 nan 8.270 nan 0.000 0.436 413 A N 0.740 123.507 122.820 -0.088 0.000 1.969 413 A HA -0.132 4.189 4.320 0.002 0.000 0.218 413 A C 2.251 179.771 177.584 -0.107 0.000 1.169 413 A CA 1.471 53.464 52.037 -0.074 0.000 0.635 413 A CB -0.619 18.345 19.000 -0.060 0.000 0.810 413 A HN 0.437 nan 8.150 nan 0.000 0.445 414 R N 0.324 120.723 120.500 -0.168 0.000 2.070 414 R HA -0.128 4.214 4.340 0.002 0.000 0.233 414 R C 2.033 178.200 176.300 -0.220 0.000 1.137 414 R CA 2.352 58.335 56.100 -0.195 0.000 0.945 414 R CB -0.621 29.526 30.300 -0.255 0.000 0.845 414 R HN 0.490 nan 8.270 nan 0.000 0.430 415 V N -1.392 118.320 119.914 -0.335 0.000 2.759 415 V HA 0.052 4.173 4.120 0.002 0.000 0.256 415 V C 2.331 178.359 176.094 -0.109 0.000 1.080 415 V CA 1.446 63.599 62.300 -0.244 0.000 1.101 415 V CB -0.887 30.757 31.823 -0.297 0.000 0.698 415 V HN 0.396 nan 8.190 nan 0.000 0.477 416 A N 0.874 123.643 122.820 -0.086 0.000 1.933 416 A HA 0.129 4.450 4.320 0.002 0.000 0.218 416 A C 2.389 179.954 177.584 -0.032 0.000 1.175 416 A CA 2.048 54.064 52.037 -0.036 0.000 0.628 416 A CB -0.848 18.139 19.000 -0.023 0.000 0.814 416 A HN 0.954 nan 8.150 nan 0.000 0.444 417 A N -0.543 122.249 122.820 -0.048 0.000 2.123 417 A HA 0.049 4.371 4.320 0.002 0.000 0.214 417 A C 1.673 179.237 177.584 -0.032 0.000 1.152 417 A CA 1.082 53.098 52.037 -0.035 0.000 0.728 417 A CB -0.237 18.739 19.000 -0.039 0.000 0.814 417 A HN 0.623 nan 8.150 nan 0.000 0.464 418 E N -0.627 119.547 120.200 -0.043 0.000 2.452 418 E HA 0.086 4.438 4.350 0.002 0.000 0.197 418 E C 0.164 176.757 176.600 -0.013 0.000 1.022 418 E CA 0.037 56.418 56.400 -0.031 0.000 0.890 418 E CB 0.344 30.017 29.700 -0.045 0.000 0.918 418 E HN 0.465 nan 8.360 nan 0.000 0.496 419 R N 0.986 121.480 120.500 -0.010 0.000 2.854 419 R HA 0.393 4.734 4.340 0.002 0.000 0.271 419 R C -2.637 173.669 176.300 0.010 0.000 0.996 419 R CA -2.100 54.005 56.100 0.007 0.000 0.961 419 R CB 0.922 31.231 30.300 0.015 0.000 1.182 419 R HN -0.139 nan 8.270 nan 0.000 0.479 420 P HA 0.062 nan 4.420 nan 0.000 0.270 420 P C -0.947 176.365 177.300 0.020 0.000 1.223 420 P CA -0.148 62.963 63.100 0.018 0.000 0.785 420 P CB 0.600 32.313 31.700 0.021 0.000 0.923 421 A N 1.647 124.479 122.820 0.019 0.000 2.332 421 A HA 0.490 4.812 4.320 0.002 0.000 0.258 421 A C 0.219 177.818 177.584 0.026 0.000 1.087 421 A CA 0.069 52.119 52.037 0.023 0.000 0.802 421 A CB -0.029 18.984 19.000 0.021 0.000 1.042 421 A HN 0.480 nan 8.150 nan 0.000 0.489 422 S N -1.071 114.648 115.700 0.031 0.000 2.681 422 S HA 0.645 5.117 4.470 0.002 0.000 0.299 422 S C -0.164 174.455 174.600 0.031 0.000 1.113 422 S CA -0.284 57.934 58.200 0.030 0.000 1.013 422 S CB 1.563 64.785 63.200 0.036 0.000 1.076 422 S HN 1.363 nan 8.310 nan 0.000 0.534 423 V N -0.525 119.403 119.914 0.023 0.000 2.715 423 V HA 0.959 5.081 4.120 0.002 0.000 0.310 423 V C 0.077 176.177 176.094 0.010 0.000 1.054 423 V CA -1.261 61.051 62.300 0.021 0.000 0.928 423 V CB 0.902 32.733 31.823 0.013 0.000 1.007 423 V HN 0.976 nan 8.190 nan 0.000 0.437 424 A N 2.591 125.418 122.820 0.012 0.000 2.407 424 A HA 0.892 5.213 4.320 0.002 0.000 0.248 424 A C 0.623 178.167 177.584 -0.067 0.000 1.082 424 A CA 0.483 52.502 52.037 -0.029 0.000 0.785 424 A CB 0.347 19.351 19.000 0.007 0.000 1.020 424 A HN 2.062 nan 8.150 nan 0.000 0.489 425 G N -0.475 108.245 108.800 -0.133 0.000 2.870 425 G HA2 0.620 4.581 3.960 0.002 0.000 0.299 425 G HA3 0.620 4.581 3.960 0.002 0.000 0.299 425 G C 0.121 174.933 174.900 -0.146 0.000 1.324 425 G CA 0.004 45.040 45.100 -0.106 0.000 0.808 425 G HN 1.205 nan 8.290 nan 0.000 0.535 426 G N -1.054 107.693 108.800 -0.089 0.000 2.504 426 G HA2 0.540 4.502 3.960 0.002 0.000 0.257 426 G HA3 0.540 4.502 3.960 0.002 0.000 0.257 426 G C 0.850 175.702 174.900 -0.080 0.000 1.451 426 G CA 0.292 45.346 45.100 -0.076 0.000 1.059 426 G HN 1.160 nan 8.290 nan 0.000 0.550 427 G N -2.196 106.568 108.800 -0.060 0.000 2.690 427 G HA2 0.559 4.520 3.960 0.002 0.000 0.239 427 G HA3 0.559 4.520 3.960 0.002 0.000 0.239 427 G C 0.397 175.276 174.900 -0.036 0.000 1.233 427 G CA 0.784 45.851 45.100 -0.055 0.000 0.847 427 G HN 1.824 nan 8.290 nan 0.000 0.588 428 G N -0.378 108.410 108.800 -0.019 0.000 2.634 428 G HA2 0.385 4.346 3.960 0.002 0.000 0.568 428 G HA3 0.385 4.346 3.960 0.002 0.000 0.568 428 G C -0.227 174.665 174.900 -0.015 0.000 1.495 428 G CA -0.328 44.769 45.100 -0.006 0.000 0.903 428 G HN 1.323 nan 8.290 nan 0.000 0.646 429 I N 0.000 120.566 120.570 -0.007 0.000 2.984 429 I HA 0.000 4.171 4.170 0.002 0.000 0.288 429 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 429 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 429 I HN 0.000 nan 8.210 nan 0.000 0.494