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 3itt_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 0.000 175.834 175.800 0.056 0.000 0.967 4 F CA 0.000 58.019 58.000 0.031 0.000 1.383 4 F CB 0.000 39.014 39.000 0.023 0.000 1.145 5 R N 1.184 121.801 120.500 0.194 0.000 2.127 5 R HA 0.051 4.393 4.340 0.002 0.000 0.238 5 R C 0.431 176.877 176.300 0.245 0.000 1.134 5 R CA 1.092 57.323 56.100 0.219 0.000 0.975 5 R CB 0.046 30.432 30.300 0.143 0.000 0.865 5 R HN 0.324 nan 8.270 nan 0.000 0.447 6 I N 1.025 121.710 120.570 0.193 0.000 2.362 6 I HA 0.251 4.423 4.170 0.002 0.000 0.289 6 I C 0.207 176.395 176.117 0.119 0.000 0.994 6 I CA -1.711 59.678 61.300 0.148 0.000 1.158 6 I CB 1.041 39.098 38.000 0.094 0.000 1.315 6 I HN -0.081 nan 8.210 nan 0.000 0.451 7 A N 6.147 129.012 122.820 0.075 0.000 2.584 7 A HA -0.008 4.313 4.320 0.002 0.000 0.239 7 A C 1.258 178.807 177.584 -0.058 0.000 1.043 7 A CA 0.275 52.316 52.037 0.008 0.000 0.756 7 A CB 0.085 19.087 19.000 0.003 0.000 0.963 7 A HN 0.824 nan 8.150 nan 0.000 0.511 8 Q N 0.963 120.659 119.800 -0.173 0.000 2.167 8 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 8 Q C 1.156 177.080 176.000 -0.126 0.000 0.970 8 Q CA 1.439 57.109 55.803 -0.223 0.000 0.855 8 Q CB -0.092 28.398 28.738 -0.413 0.000 0.911 8 Q HN 0.999 nan 8.270 nan 0.000 0.438 9 D N 0.016 120.358 120.400 -0.097 0.000 2.219 9 D HA -0.111 4.530 4.640 0.002 0.000 0.205 9 D C 1.720 177.994 176.300 -0.043 0.000 0.970 9 D CA 0.730 54.692 54.000 -0.064 0.000 0.851 9 D CB -0.319 40.450 40.800 -0.051 0.000 0.943 9 D HN 0.082 nan 8.370 nan 0.000 0.488 10 V N 0.480 120.373 119.914 -0.034 0.000 2.488 10 V HA -0.147 3.974 4.120 0.002 0.000 0.246 10 V C 2.784 178.869 176.094 -0.016 0.000 1.046 10 V CA 0.889 63.178 62.300 -0.018 0.000 1.053 10 V CB -0.078 31.742 31.823 -0.006 0.000 0.679 10 V HN 0.108 nan 8.190 nan 0.000 0.458 11 V N 0.523 120.424 119.914 -0.021 0.000 2.307 11 V HA -0.230 3.892 4.120 0.002 0.000 0.245 11 V C 2.735 178.816 176.094 -0.022 0.000 1.045 11 V CA 2.057 64.348 62.300 -0.015 0.000 1.024 11 V CB -1.125 30.687 31.823 -0.017 0.000 0.651 11 V HN 0.539 nan 8.190 nan 0.000 0.449 12 A N 0.063 122.861 122.820 -0.037 0.000 1.902 12 A HA -0.262 4.060 4.320 0.002 0.000 0.217 12 A C 2.426 179.994 177.584 -0.026 0.000 1.181 12 A CA 2.120 54.136 52.037 -0.036 0.000 0.623 12 A CB -0.599 18.372 19.000 -0.047 0.000 0.818 12 A HN 0.482 nan 8.150 nan 0.000 0.443 13 R N -0.551 119.934 120.500 -0.025 0.000 2.073 13 R HA -0.151 4.190 4.340 0.002 0.000 0.234 13 R C 1.720 178.012 176.300 -0.013 0.000 1.134 13 R CA 1.669 57.758 56.100 -0.019 0.000 0.952 13 R CB -0.214 30.075 30.300 -0.018 0.000 0.850 13 R HN 0.405 nan 8.270 nan 0.000 0.433 14 E N 0.342 120.536 120.200 -0.010 0.000 2.274 14 E HA -0.103 4.248 4.350 0.002 0.000 0.194 14 E C 1.467 178.064 176.600 -0.005 0.000 0.996 14 E CA 0.678 57.076 56.400 -0.004 0.000 0.840 14 E CB -0.148 29.554 29.700 0.003 0.000 0.772 14 E HN 0.376 nan 8.360 nan 0.000 0.491 15 N N 1.070 119.764 118.700 -0.009 0.000 2.220 15 N HA -0.089 4.653 4.740 0.002 0.000 0.182 15 N C 1.274 176.775 175.510 -0.015 0.000 1.023 15 N CA 0.780 53.823 53.050 -0.012 0.000 0.856 15 N CB -0.219 38.259 38.487 -0.015 0.000 0.997 15 N HN 0.122 nan 8.380 nan 0.000 0.429 16 D N 0.691 121.081 120.400 -0.017 0.000 2.149 16 D HA -0.166 4.475 4.640 0.002 0.000 0.198 16 D C 1.831 178.123 176.300 -0.013 0.000 0.990 16 D CA 0.677 54.667 54.000 -0.017 0.000 0.839 16 D CB -0.098 40.692 40.800 -0.017 0.000 0.948 16 D HN 0.291 nan 8.370 nan 0.000 0.460 17 R N 0.648 121.142 120.500 -0.011 0.000 2.152 17 R HA -0.038 4.304 4.340 0.002 0.000 0.232 17 R C 1.436 177.732 176.300 -0.007 0.000 1.117 17 R CA 0.980 57.075 56.100 -0.008 0.000 0.981 17 R CB 0.208 30.505 30.300 -0.006 0.000 0.870 17 R HN 0.093 nan 8.270 nan 0.000 0.451 18 R N -1.370 119.125 120.500 -0.007 0.000 2.476 18 R HA 0.250 4.591 4.340 0.002 0.000 0.276 18 R C 1.638 177.933 176.300 -0.008 0.000 0.941 18 R CA 0.368 56.464 56.100 -0.006 0.000 1.088 18 R CB 0.731 31.029 30.300 -0.003 0.000 1.216 18 R HN 0.095 nan 8.270 nan 0.000 0.533 19 A N 0.998 123.811 122.820 -0.013 0.000 1.908 19 A HA -0.218 4.103 4.320 0.002 0.000 0.218 19 A C 2.144 179.719 177.584 -0.015 0.000 1.181 19 A CA 2.091 54.116 52.037 -0.019 0.000 0.627 19 A CB -0.536 18.451 19.000 -0.023 0.000 0.818 19 A HN 0.263 nan 8.150 nan 0.000 0.445 20 S N -0.475 115.218 115.700 -0.010 0.000 2.353 20 S HA -0.093 4.379 4.470 0.002 0.000 0.222 20 S C 2.210 176.809 174.600 -0.001 0.000 1.035 20 S CA 1.807 60.003 58.200 -0.006 0.000 1.025 20 S CB -0.531 62.665 63.200 -0.006 0.000 0.902 20 S HN 0.869 nan 8.310 nan 0.000 0.440 21 A N 1.222 124.042 122.820 0.000 0.000 1.902 21 A HA 0.011 4.333 4.320 0.002 0.000 0.217 21 A C 2.164 179.757 177.584 0.014 0.000 1.181 21 A CA 1.640 53.679 52.037 0.004 0.000 0.623 21 A CB -0.908 18.093 19.000 0.001 0.000 0.818 21 A HN 0.572 nan 8.150 nan 0.000 0.443 22 L N 0.113 121.344 121.223 0.013 0.000 2.012 22 L HA -0.164 4.177 4.340 0.002 0.000 0.210 22 L C 2.297 179.199 176.870 0.052 0.000 1.073 22 L CA 2.715 57.572 54.840 0.029 0.000 0.748 22 L CB -0.610 41.453 42.059 0.006 0.000 0.891 22 L HN 0.464 nan 8.230 nan 0.000 0.431 23 K N -0.902 119.511 120.400 0.021 0.000 2.063 23 K HA -0.212 4.110 4.320 0.002 0.000 0.208 23 K C 1.971 178.609 176.600 0.063 0.000 1.048 23 K CA 1.676 57.980 56.287 0.029 0.000 0.928 23 K CB -0.061 32.439 32.500 0.000 0.000 0.713 23 K HN 0.365 nan 8.250 nan 0.000 0.442 24 E N 1.066 121.290 120.200 0.040 0.000 2.051 24 E HA -0.176 4.176 4.350 0.002 0.000 0.192 24 E C 1.807 178.431 176.600 0.040 0.000 0.991 24 E CA 1.182 57.601 56.400 0.033 0.000 0.799 24 E CB -0.272 29.436 29.700 0.015 0.000 0.748 24 E HN 0.423 nan 8.360 nan 0.000 0.449 25 D N -0.157 120.269 120.400 0.045 0.000 2.117 25 D HA -0.147 4.494 4.640 0.002 0.000 0.198 25 D C 1.945 178.276 176.300 0.051 0.000 0.982 25 D CA 0.749 54.768 54.000 0.032 0.000 0.828 25 D CB -0.397 40.418 40.800 0.025 0.000 0.967 25 D HN 0.201 nan 8.370 nan 0.000 0.464 26 Y N 2.024 122.308 120.300 -0.027 0.000 2.145 26 Y HA -0.164 4.387 4.550 0.002 0.000 0.286 26 Y C 2.187 178.072 175.900 -0.026 0.000 1.145 26 Y CA 1.656 59.740 58.100 -0.028 0.000 1.148 26 Y CB 0.043 38.489 38.460 -0.023 0.000 0.981 26 Y HN -0.047 nan 8.280 nan 0.000 0.507 27 E N -0.172 120.141 120.200 0.188 0.000 2.110 27 E HA -0.222 4.130 4.350 0.002 0.000 0.193 27 E C 2.338 178.938 176.600 -0.001 0.000 0.988 27 E CA 0.905 57.363 56.400 0.096 0.000 0.804 27 E CB -0.326 29.425 29.700 0.084 0.000 0.745 27 E HN 0.572 nan 8.360 nan 0.000 0.458 28 A N 1.483 124.297 122.820 -0.010 0.000 1.877 28 A HA -0.165 4.156 4.320 0.002 0.000 0.216 28 A C 2.204 179.742 177.584 -0.076 0.000 1.186 28 A CA 1.123 53.139 52.037 -0.036 0.000 0.620 28 A CB -0.559 18.424 19.000 -0.029 0.000 0.822 28 A HN 0.232 nan 8.150 nan 0.000 0.443 29 L N 0.219 121.373 121.223 -0.116 0.000 2.093 29 L HA 0.013 4.355 4.340 0.002 0.000 0.208 29 L C 2.336 179.089 176.870 -0.195 0.000 1.085 29 L CA 2.257 56.998 54.840 -0.165 0.000 0.755 29 L CB -1.066 40.863 42.059 -0.216 0.000 0.904 29 L HN 0.293 nan 8.230 nan 0.000 0.435 30 G N -0.903 107.753 108.800 -0.239 0.000 2.440 30 G HA2 -0.278 3.684 3.960 0.002 0.000 0.218 30 G HA3 -0.278 3.684 3.960 0.002 0.000 0.218 30 G C 1.581 176.416 174.900 -0.108 0.000 1.154 30 G CA 0.830 45.806 45.100 -0.205 0.000 0.767 30 G HN 0.636 nan 8.290 nan 0.000 0.552 31 A N 0.929 123.703 122.820 -0.077 0.000 1.930 31 A HA -0.073 4.248 4.320 0.002 0.000 0.217 31 A C 2.203 179.753 177.584 -0.056 0.000 1.175 31 A CA 1.782 53.788 52.037 -0.051 0.000 0.627 31 A CB -0.547 18.431 19.000 -0.036 0.000 0.815 31 A HN 0.452 nan 8.150 nan 0.000 0.443 32 N N 0.461 119.120 118.700 -0.069 0.000 2.084 32 N HA -0.125 4.616 4.740 0.002 0.000 0.190 32 N C 1.768 177.237 175.510 -0.068 0.000 1.030 32 N CA 1.639 54.649 53.050 -0.066 0.000 0.849 32 N CB -0.259 38.182 38.487 -0.076 0.000 1.012 32 N HN 0.493 nan 8.380 nan 0.000 0.423 33 L N 0.819 121.990 121.223 -0.087 0.000 2.083 33 L HA -0.098 4.243 4.340 0.002 0.000 0.209 33 L C 2.748 179.581 176.870 -0.061 0.000 1.083 33 L CA 1.141 55.932 54.840 -0.081 0.000 0.752 33 L CB -0.542 41.452 42.059 -0.108 0.000 0.899 33 L HN 0.196 nan 8.230 nan 0.000 0.433 34 A N 0.163 122.949 122.820 -0.057 0.000 1.933 34 A HA -0.207 4.115 4.320 0.002 0.000 0.218 34 A C 2.350 179.915 177.584 -0.033 0.000 1.175 34 A CA 1.411 53.424 52.037 -0.040 0.000 0.628 34 A CB -0.469 18.511 19.000 -0.034 0.000 0.814 34 A HN 0.330 nan 8.150 nan 0.000 0.444 35 R N -0.854 119.626 120.500 -0.034 0.000 2.189 35 R HA -0.022 4.319 4.340 0.002 0.000 0.223 35 R C 1.426 177.711 176.300 -0.026 0.000 1.092 35 R CA 1.125 57.208 56.100 -0.028 0.000 0.989 35 R CB -0.136 30.146 30.300 -0.029 0.000 0.876 35 R HN 0.448 nan 8.270 nan 0.000 0.457 36 R N -0.422 120.059 120.500 -0.031 0.000 2.388 36 R HA 0.125 4.466 4.340 0.002 0.000 0.247 36 R C 0.635 176.921 176.300 -0.024 0.000 0.931 36 R CA 0.420 56.505 56.100 -0.026 0.000 1.082 36 R CB 0.825 31.105 30.300 -0.033 0.000 1.135 36 R HN 0.256 nan 8.270 nan 0.000 0.525 37 G N 0.809 109.594 108.800 -0.025 0.000 2.198 37 G HA2 -0.247 3.715 3.960 0.002 0.000 0.260 37 G HA3 -0.247 3.715 3.960 0.002 0.000 0.260 37 G C -0.118 174.766 174.900 -0.027 0.000 1.025 37 G CA 0.158 45.245 45.100 -0.022 0.000 0.769 37 G HN 0.171 nan 8.290 nan 0.000 0.507 38 V N 0.235 120.127 119.914 -0.035 0.000 2.540 38 V HA 0.521 4.642 4.120 0.002 0.000 0.302 38 V C -0.324 175.742 176.094 -0.047 0.000 1.035 38 V CA -0.701 61.574 62.300 -0.042 0.000 0.873 38 V CB 2.023 33.813 31.823 -0.054 0.000 0.992 38 V HN 0.348 nan 8.190 nan 0.000 0.428 39 D N 3.553 123.930 120.400 -0.039 0.000 2.380 39 D HA 0.201 4.842 4.640 0.002 0.000 0.230 39 D C 1.001 177.276 176.300 -0.042 0.000 1.154 39 D CA -0.149 53.832 54.000 -0.032 0.000 0.859 39 D CB 1.061 41.853 40.800 -0.013 0.000 1.045 39 D HN 0.525 nan 8.370 nan 0.000 0.495 40 I N 3.087 123.616 120.570 -0.068 0.000 2.248 40 I HA -0.283 3.888 4.170 0.002 0.000 0.248 40 I C 1.799 177.906 176.117 -0.016 0.000 1.107 40 I CA 1.421 62.657 61.300 -0.106 0.000 1.373 40 I CB 0.228 38.078 38.000 -0.250 0.000 1.055 40 I HN 0.444 nan 8.210 nan 0.000 0.418 41 E N 1.368 121.594 120.200 0.043 0.000 2.160 41 E HA -0.226 4.126 4.350 0.002 0.000 0.195 41 E C 1.933 178.562 176.600 0.049 0.000 0.991 41 E CA 1.717 58.169 56.400 0.086 0.000 0.810 41 E CB -0.304 29.442 29.700 0.076 0.000 0.742 41 E HN 0.576 nan 8.360 nan 0.000 0.466 42 A N -0.147 122.684 122.820 0.018 0.000 1.969 42 A HA -0.065 4.256 4.320 0.002 0.000 0.218 42 A C 2.389 179.971 177.584 -0.004 0.000 1.169 42 A CA 1.411 53.453 52.037 0.009 0.000 0.635 42 A CB -0.389 18.609 19.000 -0.003 0.000 0.810 42 A HN 0.199 nan 8.150 nan 0.000 0.445 43 V N -0.598 119.300 119.914 -0.025 0.000 2.346 43 V HA -0.165 3.956 4.120 0.002 0.000 0.244 43 V C 2.674 178.756 176.094 -0.019 0.000 1.037 43 V CA 2.300 64.565 62.300 -0.059 0.000 1.029 43 V CB -1.340 30.424 31.823 -0.099 0.000 0.663 43 V HN 0.552 nan 8.190 nan 0.000 0.454 44 T N 0.900 115.470 114.554 0.027 0.000 2.720 44 T HA -0.178 4.173 4.350 0.002 0.000 0.268 44 T C 2.073 176.811 174.700 0.064 0.000 1.037 44 T CA 1.660 63.803 62.100 0.072 0.000 1.144 44 T CB -0.466 68.496 68.868 0.156 0.000 0.864 44 T HN 0.550 nan 8.240 nan 0.000 0.444 45 A N 1.517 124.371 122.820 0.057 0.000 1.933 45 A HA -0.113 4.208 4.320 0.002 0.000 0.218 45 A C 2.292 179.913 177.584 0.062 0.000 1.175 45 A CA 1.475 53.545 52.037 0.056 0.000 0.628 45 A CB -0.369 18.661 19.000 0.050 0.000 0.814 45 A HN 0.436 nan 8.150 nan 0.000 0.444 46 K N -0.686 119.755 120.400 0.069 0.000 2.116 46 K HA 0.030 4.351 4.320 0.002 0.000 0.203 46 K C 1.855 178.574 176.600 0.198 0.000 1.052 46 K CA 1.065 57.427 56.287 0.126 0.000 0.952 46 K CB -0.193 32.377 32.500 0.117 0.000 0.729 46 K HN 0.286 nan 8.250 nan 0.000 0.446 47 V N 2.116 122.121 119.914 0.153 0.000 2.407 47 V HA -0.232 3.889 4.120 0.002 0.000 0.248 47 V C 1.835 177.978 176.094 0.082 0.000 1.055 47 V CA 1.754 64.156 62.300 0.169 0.000 1.049 47 V CB -0.421 31.442 31.823 0.067 0.000 0.662 47 V HN 0.338 nan 8.190 nan 0.000 0.455 48 E N 0.012 120.242 120.200 0.051 0.000 2.209 48 E HA -0.223 4.128 4.350 0.002 0.000 0.196 48 E C 1.840 178.390 176.600 -0.083 0.000 0.993 48 E CA 1.001 57.421 56.400 0.033 0.000 0.819 48 E CB -0.108 29.628 29.700 0.060 0.000 0.745 48 E HN 0.595 nan 8.360 nan 0.000 0.477 49 K N -0.041 120.256 120.400 -0.172 0.000 2.374 49 K HA 0.078 4.400 4.320 0.002 0.000 0.196 49 K C -0.053 175.979 176.600 -0.947 0.000 1.023 49 K CA -0.284 55.721 56.287 -0.470 0.000 1.103 49 K CB 0.270 32.687 32.500 -0.139 0.000 0.848 49 K HN -0.028 nan 8.250 nan 0.000 0.528 50 F N 1.468 120.939 119.950 -0.800 0.000 2.424 50 F HA 0.303 4.831 4.527 0.002 0.000 0.356 50 F C -0.625 174.749 175.800 -0.709 0.000 1.110 50 F CA -0.895 56.663 58.000 -0.737 0.000 1.161 50 F CB 0.367 38.973 39.000 -0.656 0.000 1.115 50 F HN -0.224 nan 8.300 nan 0.000 0.507 51 F N 4.995 124.537 119.950 -0.681 0.000 2.563 51 F HA 0.676 5.205 4.527 0.002 0.000 0.316 51 F C -0.677 174.850 175.800 -0.454 0.000 1.076 51 F CA -1.441 56.321 58.000 -0.396 0.000 0.921 51 F CB 1.638 40.511 39.000 -0.212 0.000 1.209 51 F HN 0.220 nan 8.300 nan 0.000 0.462 52 V N 1.971 121.898 119.914 0.023 0.000 2.623 52 V HA 0.847 4.969 4.120 0.002 0.000 0.304 52 V C -0.657 175.480 176.094 0.071 0.000 1.054 52 V CA -0.742 61.600 62.300 0.070 0.000 0.882 52 V CB 1.404 33.294 31.823 0.110 0.000 1.002 52 V HN 1.067 nan 8.190 nan 0.000 0.424 53 A N 5.820 128.688 122.820 0.079 0.000 2.407 53 A HA 0.656 4.977 4.320 0.002 0.000 0.248 53 A C -0.008 177.577 177.584 0.002 0.000 1.082 53 A CA 0.276 52.329 52.037 0.027 0.000 0.785 53 A CB 0.704 19.731 19.000 0.044 0.000 1.020 53 A HN 1.857 nan 8.150 nan 0.000 0.489 54 V N 0.050 119.929 119.914 -0.058 0.000 2.547 54 V HA 0.724 4.846 4.120 0.002 0.000 0.299 54 V C -2.593 173.371 176.094 -0.216 0.000 1.040 54 V CA -2.475 59.755 62.300 -0.117 0.000 0.913 54 V CB 1.566 33.322 31.823 -0.112 0.000 0.992 54 V HN 0.783 nan 8.190 nan 0.000 0.449 55 P HA 0.215 nan 4.420 nan 0.000 0.286 55 P C 0.839 177.772 177.300 -0.611 0.000 1.269 55 P CA -0.034 62.517 63.100 -0.914 0.000 0.787 55 P CB 1.815 32.473 31.700 -1.736 0.000 0.920 56 S N 3.045 118.593 115.700 -0.253 0.000 2.400 56 S HA -0.183 4.288 4.470 0.002 0.000 0.232 56 S C 1.484 176.151 174.600 0.112 0.000 1.025 56 S CA 0.829 59.059 58.200 0.050 0.000 0.993 56 S CB -1.428 61.935 63.200 0.271 0.000 0.808 56 S HN 0.699 nan 8.310 nan 0.000 0.478 57 W N 1.617 123.034 121.300 0.195 0.000 3.077 57 W HA 0.573 5.234 4.660 0.002 0.000 0.245 57 W C 1.687 178.257 176.519 0.085 0.000 1.316 57 W CA -0.275 57.145 57.345 0.124 0.000 1.537 57 W CB -0.655 28.932 29.460 0.211 0.000 1.131 57 W HN 0.203 nan 8.180 nan 0.000 0.695 58 G N 1.232 109.847 108.800 -0.308 0.000 2.683 58 G HA2 -0.062 3.900 3.960 0.002 0.000 0.213 58 G HA3 -0.062 3.900 3.960 0.002 0.000 0.213 58 G C 1.164 176.103 174.900 0.065 0.000 1.142 58 G CA 0.899 45.929 45.100 -0.118 0.000 0.793 58 G HN 0.392 nan 8.290 nan 0.000 0.534 59 V N -1.394 118.521 119.914 0.002 0.000 3.573 59 V HA 0.424 4.545 4.120 0.002 0.000 0.270 59 V C 1.181 177.306 176.094 0.052 0.000 1.221 59 V CA 0.129 62.432 62.300 0.006 0.000 1.163 59 V CB -0.562 31.260 31.823 -0.003 0.000 0.847 59 V HN 0.204 nan 8.190 nan 0.000 0.468 60 G N -0.153 108.694 108.800 0.079 0.000 2.434 60 G HA2 0.511 4.472 3.960 0.002 0.000 0.330 60 G HA3 0.511 4.472 3.960 0.002 0.000 0.330 60 G C -0.375 174.586 174.900 0.102 0.000 1.155 60 G CA -0.435 44.710 45.100 0.075 0.000 0.917 60 G HN 0.163 nan 8.290 nan 0.000 0.493 61 T N 0.560 115.169 114.554 0.092 0.000 2.916 61 T HA 0.457 4.808 4.350 0.002 0.000 0.303 61 T C 1.027 175.779 174.700 0.088 0.000 1.025 61 T CA 0.562 62.730 62.100 0.113 0.000 1.142 61 T CB 1.197 70.130 68.868 0.109 0.000 0.947 61 T HN 0.712 nan 8.240 nan 0.000 0.544 62 G N 0.694 109.554 108.800 0.099 0.000 2.532 62 G HA2 0.754 4.716 3.960 0.002 0.000 0.291 62 G HA3 0.754 4.716 3.960 0.002 0.000 0.291 62 G C -0.077 174.861 174.900 0.063 0.000 1.349 62 G CA -0.323 44.815 45.100 0.064 0.000 1.038 62 G HN 1.004 nan 8.290 nan 0.000 0.518 63 G N -2.208 106.621 108.800 0.048 0.000 2.600 63 G HA2 0.675 4.637 3.960 0.002 0.000 0.293 63 G HA3 0.675 4.637 3.960 0.002 0.000 0.293 63 G C -0.523 174.412 174.900 0.059 0.000 1.408 63 G CA 0.427 45.555 45.100 0.047 0.000 0.782 63 G HN 1.175 nan 8.290 nan 0.000 0.482 64 T N -2.933 111.666 114.554 0.075 0.000 2.841 64 T HA 0.481 4.832 4.350 0.002 0.000 0.276 64 T C 1.413 176.136 174.700 0.038 0.000 1.003 64 T CA -0.135 62.026 62.100 0.102 0.000 0.995 64 T CB 1.715 70.712 68.868 0.214 0.000 1.260 64 T HN 0.835 nan 8.240 nan 0.000 0.581 65 R N -0.602 119.882 120.500 -0.028 0.000 2.280 65 R HA 0.122 4.463 4.340 0.002 0.000 0.207 65 R C 1.082 177.198 176.300 -0.308 0.000 1.043 65 R CA 1.042 57.027 56.100 -0.193 0.000 1.006 65 R CB -0.677 29.443 30.300 -0.301 0.000 0.885 65 R HN 0.516 nan 8.270 nan 0.000 0.467 66 F N 0.846 120.800 119.950 0.007 0.000 2.446 66 F HA 0.393 4.921 4.527 0.002 0.000 0.292 66 F C 1.144 176.913 175.800 -0.051 0.000 1.096 66 F CA 0.579 58.579 58.000 -0.000 0.000 1.438 66 F CB 0.417 39.435 39.000 0.030 0.000 1.107 66 F HN 0.217 nan 8.300 nan 0.000 0.546 67 A N -0.373 122.482 122.820 0.058 0.000 2.515 67 A HA 0.686 5.007 4.320 0.002 0.000 0.292 67 A C -1.288 176.099 177.584 -0.328 0.000 1.065 67 A CA -0.833 51.072 52.037 -0.220 0.000 0.641 67 A CB 1.093 19.841 19.000 -0.421 0.000 1.306 67 A HN 0.044 nan 8.150 nan 0.000 0.441 68 R N 0.049 120.208 120.500 -0.567 0.000 2.533 68 R HA 0.644 4.986 4.340 0.002 0.000 0.288 68 R C -2.227 173.757 176.300 -0.527 0.000 1.039 68 R CA -0.436 55.443 56.100 -0.369 0.000 0.909 68 R CB 0.914 31.117 30.300 -0.163 0.000 1.195 68 R HN 0.602 nan 8.270 nan 0.000 0.438 69 F N 5.705 125.683 119.950 0.048 0.000 2.366 69 F HA 0.353 4.881 4.527 0.002 0.000 0.357 69 F C -1.663 174.163 175.800 0.043 0.000 1.107 69 F CA -1.912 56.114 58.000 0.044 0.000 1.208 69 F CB 1.071 40.097 39.000 0.044 0.000 1.464 69 F HN 0.259 nan 8.300 nan 0.000 0.501 70 P HA 0.160 nan 4.420 nan 0.000 0.269 70 P C 0.381 177.751 177.300 0.116 0.000 1.209 70 P CA 0.132 63.298 63.100 0.109 0.000 0.776 70 P CB 1.424 33.162 31.700 0.062 0.000 0.876 71 G N 1.347 110.207 108.800 0.101 0.000 2.543 71 G HA2 0.504 4.466 3.960 0.002 0.000 0.267 71 G HA3 0.504 4.466 3.960 0.002 0.000 0.267 71 G C -0.268 174.677 174.900 0.074 0.000 1.406 71 G CA -0.351 44.803 45.100 0.091 0.000 1.048 71 G HN 0.660 nan 8.290 nan 0.000 0.548 72 T N -3.506 111.089 114.554 0.068 0.000 2.899 72 T HA 0.455 4.807 4.350 0.002 0.000 0.284 72 T C 1.191 175.925 174.700 0.056 0.000 1.004 72 T CA 0.683 62.815 62.100 0.053 0.000 1.043 72 T CB 1.088 69.980 68.868 0.041 0.000 1.013 72 T HN 2.134 nan 8.240 nan 0.000 0.518 73 G N 1.341 110.165 108.800 0.040 0.000 2.305 73 G HA2 -0.202 3.760 3.960 0.002 0.000 0.287 73 G HA3 -0.202 3.760 3.960 0.002 0.000 0.287 73 G C -0.017 174.920 174.900 0.061 0.000 1.036 73 G CA -0.105 45.017 45.100 0.038 0.000 0.887 73 G HN 0.887 nan 8.290 nan 0.000 0.505 74 E N 0.234 120.470 120.200 0.059 0.000 2.413 74 E HA 0.166 4.518 4.350 0.002 0.000 0.263 74 E C -1.945 174.693 176.600 0.065 0.000 1.015 74 E CA -1.431 55.008 56.400 0.064 0.000 0.916 74 E CB 0.374 30.105 29.700 0.051 0.000 0.947 74 E HN 0.223 nan 8.360 nan 0.000 0.440 75 P HA 0.090 nan 4.420 nan 0.000 0.267 75 P C 0.491 177.833 177.300 0.070 0.000 1.205 75 P CA 0.118 63.268 63.100 0.083 0.000 0.765 75 P CB 0.626 32.380 31.700 0.091 0.000 0.828 76 R N 1.839 122.386 120.500 0.079 0.000 2.057 76 R HA 0.148 4.490 4.340 0.002 0.000 0.229 76 R C 1.325 177.674 176.300 0.082 0.000 1.136 76 R CA 1.387 57.531 56.100 0.074 0.000 0.952 76 R CB -0.290 30.059 30.300 0.082 0.000 0.848 76 R HN 0.616 nan 8.270 nan 0.000 0.430 77 G N -1.025 107.841 108.800 0.110 0.000 2.870 77 G HA2 0.225 4.187 3.960 0.002 0.000 0.299 77 G HA3 0.225 4.187 3.960 0.002 0.000 0.299 77 G C -0.065 174.889 174.900 0.090 0.000 1.324 77 G CA -0.639 44.525 45.100 0.106 0.000 0.808 77 G HN 0.046 nan 8.290 nan 0.000 0.535 78 I N -0.555 120.025 120.570 0.017 0.000 2.264 78 I HA -0.022 4.150 4.170 0.002 0.000 0.248 78 I C 2.175 178.239 176.117 -0.087 0.000 1.111 78 I CA 1.459 62.721 61.300 -0.062 0.000 1.382 78 I CB -0.412 37.471 38.000 -0.195 0.000 1.060 78 I HN 0.362 nan 8.210 nan 0.000 0.418 79 F N 0.743 120.762 119.950 0.114 0.000 2.186 79 F HA -0.147 4.381 4.527 0.003 0.000 0.299 79 F C 2.325 178.183 175.800 0.096 0.000 1.090 79 F CA 1.524 59.586 58.000 0.102 0.000 1.307 79 F CB -0.972 38.078 39.000 0.084 0.000 1.019 79 F HN 0.108 nan 8.300 nan 0.000 0.489 80 D N 0.159 120.711 120.400 0.253 0.000 2.144 80 D HA -0.115 4.526 4.640 0.002 0.000 0.200 80 D C 2.130 178.525 176.300 0.158 0.000 0.978 80 D CA 1.090 55.201 54.000 0.184 0.000 0.833 80 D CB -0.214 40.673 40.800 0.145 0.000 0.961 80 D HN 0.210 nan 8.370 nan 0.000 0.470 81 K N 0.144 120.623 120.400 0.131 0.000 2.026 81 K HA -0.053 4.268 4.320 0.002 0.000 0.208 81 K C 2.276 178.932 176.600 0.093 0.000 1.048 81 K CA 0.634 56.983 56.287 0.103 0.000 0.929 81 K CB -0.151 32.407 32.500 0.097 0.000 0.713 81 K HN 0.151 nan 8.250 nan 0.000 0.439 82 L N 1.165 122.452 121.223 0.107 0.000 2.046 82 L HA -0.227 4.115 4.340 0.002 0.000 0.208 82 L C 1.878 178.800 176.870 0.087 0.000 1.077 82 L CA 1.073 55.969 54.840 0.093 0.000 0.747 82 L CB -0.531 41.611 42.059 0.138 0.000 0.896 82 L HN 0.185 nan 8.230 nan 0.000 0.432 83 D N 0.111 120.592 120.400 0.135 0.000 2.149 83 D HA -0.184 4.457 4.640 0.002 0.000 0.198 83 D C 1.787 178.166 176.300 0.132 0.000 0.990 83 D CA 1.255 55.343 54.000 0.148 0.000 0.839 83 D CB -0.172 40.747 40.800 0.198 0.000 0.948 83 D HN 0.322 nan 8.370 nan 0.000 0.460 84 D N -0.505 119.972 120.400 0.127 0.000 2.149 84 D HA -0.058 4.583 4.640 0.002 0.000 0.201 84 D C 2.105 178.379 176.300 -0.042 0.000 0.972 84 D CA 0.367 54.406 54.000 0.065 0.000 0.835 84 D CB -0.451 40.411 40.800 0.103 0.000 0.966 84 D HN 0.218 nan 8.370 nan 0.000 0.476 85 C N 1.133 120.417 119.300 -0.027 0.000 2.432 85 C HA 0.029 4.490 4.460 0.002 0.000 0.280 85 C C 2.840 177.780 174.990 -0.085 0.000 1.353 85 C CA 0.541 59.518 59.018 -0.068 0.000 1.766 85 C CB -0.934 26.770 27.740 -0.060 0.000 1.924 85 C HN 0.343 nan 8.230 nan 0.000 0.509 86 A N 0.372 123.154 122.820 -0.063 0.000 1.902 86 A HA -0.093 4.228 4.320 0.002 0.000 0.217 86 A C 2.287 179.819 177.584 -0.086 0.000 1.181 86 A CA 2.016 54.010 52.037 -0.071 0.000 0.623 86 A CB -0.708 18.270 19.000 -0.037 0.000 0.818 86 A HN 0.348 nan 8.150 nan 0.000 0.443 87 V N 0.446 120.284 119.914 -0.128 0.000 2.287 87 V HA -0.314 3.808 4.120 0.002 0.000 0.248 87 V C 2.446 178.459 176.094 -0.134 0.000 1.053 87 V CA 2.213 64.405 62.300 -0.180 0.000 1.027 87 V CB -0.740 30.848 31.823 -0.391 0.000 0.646 87 V HN 0.591 nan 8.190 nan 0.000 0.447 88 I N -0.111 120.370 120.570 -0.149 0.000 2.163 88 I HA -0.322 3.850 4.170 0.002 0.000 0.243 88 I C 2.661 178.726 176.117 -0.086 0.000 1.085 88 I CA 2.061 63.281 61.300 -0.134 0.000 1.347 88 I CB -0.472 37.446 38.000 -0.137 0.000 1.044 88 I HN 0.371 nan 8.210 nan 0.000 0.408 89 Q N 1.208 120.958 119.800 -0.084 0.000 2.079 89 Q HA -0.267 4.075 4.340 0.002 0.000 0.200 89 Q C 2.138 178.114 176.000 -0.039 0.000 0.974 89 Q CA 1.839 57.599 55.803 -0.070 0.000 0.840 89 Q CB -0.419 28.255 28.738 -0.105 0.000 0.898 89 Q HN 0.501 nan 8.270 nan 0.000 0.430 90 Q N -0.584 119.197 119.800 -0.031 0.000 2.084 90 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 90 Q C 1.903 177.921 176.000 0.030 0.000 0.978 90 Q CA 1.628 57.442 55.803 0.019 0.000 0.844 90 Q CB -0.052 28.718 28.738 0.054 0.000 0.898 90 Q HN 0.542 nan 8.270 nan 0.000 0.426 91 L N -0.321 120.907 121.223 0.008 0.000 2.209 91 L HA -0.031 4.310 4.340 0.002 0.000 0.207 91 L C 2.501 179.378 176.870 0.010 0.000 1.094 91 L CA 1.427 56.275 54.840 0.013 0.000 0.790 91 L CB -0.252 41.810 42.059 0.006 0.000 0.932 91 L HN 0.372 nan 8.230 nan 0.000 0.447 92 T N -5.134 109.421 114.554 0.002 0.000 3.023 92 T HA 0.067 4.419 4.350 0.002 0.000 0.249 92 T C 1.150 175.881 174.700 0.051 0.000 1.050 92 T CA -0.358 61.752 62.100 0.016 0.000 1.088 92 T CB 0.244 69.113 68.868 0.001 0.000 0.946 92 T HN 0.084 nan 8.240 nan 0.000 0.480 93 R N 0.413 120.942 120.500 0.047 0.000 3.863 93 R HA -0.159 4.183 4.340 0.002 0.000 0.313 93 R C 0.854 177.265 176.300 0.184 0.000 1.202 93 R CA 0.896 57.046 56.100 0.083 0.000 0.852 93 R CB -2.435 27.928 30.300 0.105 0.000 1.292 93 R HN 0.722 nan 8.270 nan 0.000 0.519 94 A N -0.373 122.539 122.820 0.154 0.000 2.469 94 A HA 0.179 4.501 4.320 0.002 0.000 0.245 94 A C 0.829 178.521 177.584 0.182 0.000 1.221 94 A CA 0.811 53.008 52.037 0.268 0.000 0.946 94 A CB 0.486 19.588 19.000 0.170 0.000 1.049 94 A HN 0.286 nan 8.150 nan 0.000 0.529 95 T N -2.492 112.079 114.554 0.029 0.000 3.585 95 T HA 0.345 4.696 4.350 0.002 0.000 0.252 95 T C -1.904 172.709 174.700 -0.145 0.000 1.382 95 T CA -1.002 61.071 62.100 -0.046 0.000 1.584 95 T CB 1.005 69.844 68.868 -0.048 0.000 0.892 95 T HN 0.094 nan 8.240 nan 0.000 0.671 96 P HA 0.029 nan 4.420 nan 0.000 0.225 96 P C -0.215 176.915 177.300 -0.282 0.000 1.156 96 P CA 0.467 63.370 63.100 -0.329 0.000 0.787 96 P CB 0.251 31.617 31.700 -0.557 0.000 0.802 97 N N -0.124 118.440 118.700 -0.226 0.000 2.361 97 N HA 0.325 5.066 4.740 0.002 0.000 0.302 97 N C -0.724 174.700 175.510 -0.144 0.000 1.074 97 N CA -0.573 52.357 53.050 -0.201 0.000 0.850 97 N CB 2.659 41.065 38.487 -0.134 0.000 1.228 97 N HN -0.223 nan 8.380 nan 0.000 0.491 98 V N 0.325 120.145 119.914 -0.157 0.000 2.667 98 V HA 0.411 4.532 4.120 0.002 0.000 0.308 98 V C 0.278 176.422 176.094 0.083 0.000 1.048 98 V CA -0.742 61.525 62.300 -0.056 0.000 0.928 98 V CB 1.897 33.687 31.823 -0.055 0.000 1.004 98 V HN 0.630 nan 8.190 nan 0.000 0.444 99 S N 3.352 119.110 115.700 0.097 0.000 2.429 99 S HA 0.700 5.171 4.470 0.002 0.000 0.302 99 S C -0.742 174.066 174.600 0.348 0.000 1.115 99 S CA -0.477 57.853 58.200 0.215 0.000 1.095 99 S CB 0.401 63.729 63.200 0.213 0.000 0.987 99 S HN 0.435 nan 8.310 nan 0.000 0.474 100 L N 4.841 126.279 121.223 0.359 0.000 2.379 100 L HA 0.519 4.861 4.340 0.002 0.000 0.269 100 L C 0.411 177.522 176.870 0.401 0.000 1.084 100 L CA -0.182 54.883 54.840 0.374 0.000 0.802 100 L CB 1.021 43.208 42.059 0.214 0.000 1.175 100 L HN 0.653 nan 8.230 nan 0.000 0.448 101 H N 3.623 122.902 119.070 0.347 0.000 2.547 101 H HA 0.481 5.039 4.556 0.002 0.000 0.342 101 H C -1.107 174.235 175.328 0.023 0.000 1.048 101 H CA -0.562 55.564 56.048 0.129 0.000 1.204 101 H CB 1.467 31.282 29.762 0.089 0.000 1.493 101 H HN 0.242 nan 8.280 nan 0.000 0.511 102 I N 6.765 127.321 120.570 -0.024 0.000 2.460 102 I HA 0.194 4.366 4.170 0.002 0.000 0.298 102 I C -1.632 174.484 176.117 -0.002 0.000 0.989 102 I CA -2.709 58.600 61.300 0.015 0.000 1.173 102 I CB 1.694 39.663 38.000 -0.052 0.000 1.338 102 I HN 0.467 nan 8.210 nan 0.000 0.456 103 P HA -0.030 nan 4.420 nan 0.000 0.249 103 P C 1.062 178.486 177.300 0.206 0.000 1.229 103 P CA 0.462 63.622 63.100 0.100 0.000 0.788 103 P CB 0.207 31.970 31.700 0.104 0.000 1.072 104 W N 1.849 123.225 121.300 0.128 0.000 2.335 104 W HA -0.101 4.560 4.660 0.002 0.000 0.311 104 W C 1.028 177.604 176.519 0.095 0.000 1.213 104 W CA 1.084 58.492 57.345 0.104 0.000 1.274 104 W CB -1.768 27.762 29.460 0.116 0.000 1.148 104 W HN 0.101 nan 8.180 nan 0.000 0.498 105 D N 0.233 120.841 120.400 0.346 0.000 2.370 105 D HA 0.015 4.656 4.640 0.002 0.000 0.230 105 D C 0.257 176.602 176.300 0.074 0.000 1.143 105 D CA 0.166 54.277 54.000 0.184 0.000 0.834 105 D CB -0.246 40.673 40.800 0.199 0.000 0.944 105 D HN -0.091 nan 8.370 nan 0.000 0.504 106 K N 1.500 121.955 120.400 0.093 0.000 2.447 106 K HA 0.334 4.655 4.320 0.002 0.000 0.281 106 K C -0.552 176.065 176.600 0.028 0.000 1.031 106 K CA -0.021 56.295 56.287 0.048 0.000 1.019 106 K CB 0.288 32.828 32.500 0.067 0.000 0.918 106 K HN 0.079 nan 8.250 nan 0.000 0.476 107 A N 3.574 126.396 122.820 0.004 0.000 2.540 107 A HA 0.272 4.594 4.320 0.002 0.000 0.291 107 A C -1.567 176.044 177.584 0.045 0.000 1.083 107 A CA -0.871 51.186 52.037 0.034 0.000 0.650 107 A CB 0.580 19.550 19.000 -0.050 0.000 1.292 107 A HN 0.719 nan 8.150 nan 0.000 0.435 108 D N 0.871 121.337 120.400 0.111 0.000 2.426 108 D HA 0.309 4.950 4.640 0.002 0.000 0.261 108 D C -1.558 174.779 176.300 0.063 0.000 1.245 108 D CA -0.833 53.219 54.000 0.087 0.000 0.917 108 D CB 0.770 41.637 40.800 0.112 0.000 1.123 108 D HN 0.118 nan 8.370 nan 0.000 0.508 109 P HA -0.193 nan 4.420 nan 0.000 0.219 109 P C 0.622 177.919 177.300 -0.004 0.000 1.144 109 P CA 1.350 64.428 63.100 -0.037 0.000 0.806 109 P CB 0.197 31.872 31.700 -0.042 0.000 0.771 110 K N -0.619 119.802 120.400 0.036 0.000 2.137 110 K HA -0.044 4.277 4.320 0.002 0.000 0.202 110 K C 1.908 178.564 176.600 0.093 0.000 1.052 110 K CA 0.959 57.277 56.287 0.052 0.000 0.961 110 K CB -0.106 32.419 32.500 0.042 0.000 0.741 110 K HN 0.275 nan 8.250 nan 0.000 0.452 111 E N 0.967 121.251 120.200 0.141 0.000 2.158 111 E HA -0.069 4.283 4.350 0.002 0.000 0.191 111 E C 2.042 178.856 176.600 0.356 0.000 0.982 111 E CA 0.528 57.062 56.400 0.223 0.000 0.823 111 E CB 0.025 29.894 29.700 0.281 0.000 0.766 111 E HN 0.184 nan 8.360 nan 0.000 0.468 112 L N 1.070 122.446 121.223 0.256 0.000 1.994 112 L HA -0.199 4.142 4.340 0.002 0.000 0.208 112 L C 2.584 179.602 176.870 0.247 0.000 1.071 112 L CA 1.170 56.108 54.840 0.163 0.000 0.745 112 L CB -0.384 41.584 42.059 -0.152 0.000 0.892 112 L HN 0.025 nan 8.230 nan 0.000 0.431 113 K N 0.564 121.040 120.400 0.127 0.000 2.103 113 K HA -0.142 4.179 4.320 0.002 0.000 0.207 113 K C 1.945 178.683 176.600 0.230 0.000 1.048 113 K CA 1.543 57.971 56.287 0.235 0.000 0.930 113 K CB -0.344 32.223 32.500 0.113 0.000 0.716 113 K HN 0.268 nan 8.250 nan 0.000 0.444 114 A N 0.589 123.516 122.820 0.178 0.000 1.858 114 A HA -0.155 4.166 4.320 0.002 0.000 0.216 114 A C 2.224 179.896 177.584 0.147 0.000 1.190 114 A CA 1.913 54.031 52.037 0.135 0.000 0.617 114 A CB -0.627 18.436 19.000 0.104 0.000 0.827 114 A HN 0.331 nan 8.150 nan 0.000 0.443 115 R N -0.086 120.545 120.500 0.219 0.000 2.073 115 R HA -0.029 4.312 4.340 0.002 0.000 0.234 115 R C 2.189 178.584 176.300 0.157 0.000 1.134 115 R CA 1.943 58.169 56.100 0.209 0.000 0.952 115 R CB -1.375 29.141 30.300 0.361 0.000 0.850 115 R HN 0.397 nan 8.270 nan 0.000 0.433 116 G N 0.643 109.574 108.800 0.219 0.000 2.514 116 G HA2 -0.309 3.653 3.960 0.002 0.000 0.217 116 G HA3 -0.309 3.653 3.960 0.002 0.000 0.217 116 G C 1.027 175.915 174.900 -0.020 0.000 1.198 116 G CA 1.218 46.343 45.100 0.041 0.000 0.780 116 G HN 0.389 nan 8.290 nan 0.000 0.565 117 D N 1.141 121.567 120.400 0.043 0.000 2.133 117 D HA -0.120 4.521 4.640 0.002 0.000 0.195 117 D C 2.837 179.123 176.300 -0.023 0.000 0.997 117 D CA 1.425 55.427 54.000 0.004 0.000 0.840 117 D CB -0.563 40.260 40.800 0.037 0.000 0.947 117 D HN 0.336 nan 8.370 nan 0.000 0.452 118 A N 0.772 123.592 122.820 0.000 0.000 1.902 118 A HA -0.112 4.209 4.320 0.002 0.000 0.217 118 A C 2.350 179.894 177.584 -0.066 0.000 1.181 118 A CA 0.955 52.978 52.037 -0.023 0.000 0.623 118 A CB -0.708 18.296 19.000 0.007 0.000 0.818 118 A HN 0.219 nan 8.150 nan 0.000 0.443 119 L N -1.302 119.888 121.223 -0.054 0.000 2.554 119 L HA 0.185 4.527 4.340 0.002 0.000 0.226 119 L C 1.497 178.285 176.870 -0.136 0.000 1.137 119 L CA 0.485 55.272 54.840 -0.088 0.000 0.863 119 L CB -0.202 41.831 42.059 -0.043 0.000 0.985 119 L HN 0.601 nan 8.230 nan 0.000 0.451 120 G N 1.008 109.728 108.800 -0.134 0.000 2.212 120 G HA2 -0.249 3.713 3.960 0.002 0.000 0.255 120 G HA3 -0.249 3.713 3.960 0.002 0.000 0.255 120 G C -0.220 174.569 174.900 -0.184 0.000 1.062 120 G CA -0.164 44.844 45.100 -0.153 0.000 0.815 120 G HN 0.216 nan 8.290 nan 0.000 0.497 121 L N -0.318 120.774 121.223 -0.217 0.000 2.362 121 L HA 0.812 5.153 4.340 0.002 0.000 0.271 121 L C 0.989 177.582 176.870 -0.463 0.000 1.002 121 L CA -0.590 54.058 54.840 -0.320 0.000 0.818 121 L CB 2.023 43.884 42.059 -0.331 0.000 1.298 121 L HN 0.245 nan 8.230 nan 0.000 0.420 122 G N 0.724 109.243 108.800 -0.468 0.000 2.705 122 G HA2 0.715 4.676 3.960 0.002 0.000 0.299 122 G HA3 0.715 4.676 3.960 0.002 0.000 0.299 122 G C -1.416 173.063 174.900 -0.700 0.000 1.315 122 G CA -0.406 44.419 45.100 -0.459 0.000 1.045 122 G HN 0.296 nan 8.290 nan 0.000 0.517 123 F N -0.226 119.701 119.950 -0.038 0.000 2.507 123 F HA 0.358 4.886 4.527 0.002 0.000 0.325 123 F C 0.382 176.156 175.800 -0.044 0.000 1.116 123 F CA -0.813 57.172 58.000 -0.025 0.000 0.930 123 F CB 2.262 41.259 39.000 -0.006 0.000 1.146 123 F HN 0.334 nan 8.300 nan 0.000 0.447 124 D N 1.155 121.634 120.400 0.132 0.000 2.507 124 D HA 0.525 5.166 4.640 0.002 0.000 0.280 124 D C -0.154 176.180 176.300 0.055 0.000 1.219 124 D CA -0.307 53.732 54.000 0.065 0.000 1.085 124 D CB 1.526 42.368 40.800 0.071 0.000 1.134 124 D HN 0.630 nan 8.370 nan 0.000 0.583 125 A N 0.715 123.564 122.820 0.049 0.000 2.561 125 A HA 0.102 4.424 4.320 0.002 0.000 0.234 125 A C 0.624 178.261 177.584 0.089 0.000 1.055 125 A CA 0.194 52.245 52.037 0.023 0.000 0.756 125 A CB 0.007 19.107 19.000 0.167 0.000 0.986 125 A HN 0.422 nan 8.150 nan 0.000 0.505 126 M N 1.962 121.588 119.600 0.044 0.000 2.228 126 M HA 0.211 4.692 4.480 0.002 0.000 0.326 126 M C 0.059 176.394 176.300 0.058 0.000 1.122 126 M CA 0.081 55.428 55.300 0.078 0.000 1.161 126 M CB 0.183 32.842 32.600 0.098 0.000 1.437 126 M HN 0.661 nan 8.290 nan 0.000 0.465 127 N N 0.948 119.620 118.700 -0.047 0.000 2.448 127 N HA 0.276 5.018 4.740 0.002 0.000 0.279 127 N C -0.923 174.316 175.510 -0.451 0.000 1.025 127 N CA -0.183 52.713 53.050 -0.258 0.000 0.898 127 N CB 1.679 39.883 38.487 -0.471 0.000 1.303 127 N HN 0.628 nan 8.380 nan 0.000 0.495 128 S N 1.643 117.209 115.700 -0.224 0.000 2.617 128 S HA 0.327 4.799 4.470 0.002 0.000 0.269 128 S C 0.060 174.597 174.600 -0.106 0.000 1.292 128 S CA -0.683 57.474 58.200 -0.072 0.000 1.010 128 S CB 1.542 64.763 63.200 0.034 0.000 0.944 128 S HN 0.534 nan 8.310 nan 0.000 0.536 129 N N 0.754 119.429 118.700 -0.043 0.000 2.617 129 N HA 0.251 4.992 4.740 0.002 0.000 0.263 129 N C -0.593 174.489 175.510 -0.712 0.000 1.074 129 N CA -0.396 52.337 53.050 -0.529 0.000 0.841 129 N CB 1.329 39.383 38.487 -0.722 0.000 1.221 129 N HN 0.854 nan 8.380 nan 0.000 0.529 130 T N 0.111 114.286 114.554 -0.632 0.000 3.380 130 T HA 0.219 4.571 4.350 0.002 0.000 0.289 130 T C 0.400 174.761 174.700 -0.565 0.000 1.012 130 T CA -0.489 61.113 62.100 -0.829 0.000 0.944 130 T CB -1.215 67.026 68.868 -1.045 0.000 1.172 130 T HN 0.264 nan 8.240 nan 0.000 0.502 131 F N 0.520 120.334 119.950 -0.227 0.000 2.654 131 F HA 0.670 5.199 4.527 0.002 0.000 0.303 131 F C 0.144 175.954 175.800 0.017 0.000 1.099 131 F CA -1.060 56.850 58.000 -0.150 0.000 1.270 131 F CB -0.215 38.659 39.000 -0.211 0.000 1.024 131 F HN 0.312 nan 8.300 nan 0.000 0.548 132 S N -1.309 114.357 115.700 -0.057 0.000 2.565 132 S HA 0.469 4.941 4.470 0.002 0.000 0.269 132 S C -1.740 172.885 174.600 0.042 0.000 1.153 132 S CA -0.968 57.264 58.200 0.054 0.000 0.835 132 S CB 2.053 65.297 63.200 0.074 0.000 1.122 132 S HN 0.019 nan 8.310 nan 0.000 0.462 133 D N 1.087 121.501 120.400 0.024 0.000 2.175 133 D HA 0.719 5.360 4.640 0.002 0.000 0.248 133 D C 0.002 176.280 176.300 -0.036 0.000 1.047 133 D CA -0.022 53.946 54.000 -0.053 0.000 0.883 133 D CB 1.777 42.527 40.800 -0.084 0.000 1.180 133 D HN 0.867 nan 8.370 nan 0.000 0.438 134 A N 2.363 125.143 122.820 -0.067 0.000 2.311 134 A HA 0.698 5.019 4.320 0.002 0.000 0.334 134 A C -2.447 175.114 177.584 -0.039 0.000 1.139 134 A CA -1.442 50.579 52.037 -0.027 0.000 0.830 134 A CB 0.534 19.521 19.000 -0.022 0.000 1.234 134 A HN 0.316 nan 8.150 nan 0.000 0.483 135 P HA 0.303 nan 4.420 nan 0.000 0.266 135 P C 1.033 178.312 177.300 -0.035 0.000 1.195 135 P CA 1.811 64.899 63.100 -0.020 0.000 0.768 135 P CB 0.614 32.314 31.700 -0.000 0.000 0.838 136 G N 1.099 109.871 108.800 -0.047 0.000 2.220 136 G HA2 -0.341 3.620 3.960 0.002 0.000 0.269 136 G HA3 -0.341 3.620 3.960 0.002 0.000 0.269 136 G C 0.396 175.244 174.900 -0.088 0.000 0.977 136 G CA 0.203 45.268 45.100 -0.057 0.000 0.634 136 G HN 0.694 nan 8.290 nan 0.000 0.539 137 Q N 0.423 120.158 119.800 -0.109 0.000 2.263 137 Q HA 0.467 4.809 4.340 0.002 0.000 0.289 137 Q C 1.790 177.667 176.000 -0.206 0.000 1.061 137 Q CA 0.689 56.395 55.803 -0.161 0.000 0.927 137 Q CB 0.605 29.215 28.738 -0.214 0.000 1.154 137 Q HN 0.750 nan 8.270 nan 0.000 0.378 138 A N 5.369 128.046 122.820 -0.239 0.000 1.930 138 A HA -0.080 4.241 4.320 0.002 0.000 0.217 138 A C 0.222 177.429 177.584 -0.628 0.000 1.175 138 A CA 1.063 52.865 52.037 -0.393 0.000 0.627 138 A CB 0.010 18.778 19.000 -0.387 0.000 0.815 138 A HN 0.813 nan 8.150 nan 0.000 0.443 139 H N -0.930 118.003 119.070 -0.227 0.000 2.600 139 H HA 0.422 4.980 4.556 0.002 0.000 0.357 139 H C -0.787 174.293 175.328 -0.413 0.000 1.106 139 H CA -0.537 55.353 56.048 -0.263 0.000 1.193 139 H CB 1.595 31.207 29.762 -0.251 0.000 1.594 139 H HN 0.222 nan 8.280 nan 0.000 0.526 140 S N 1.564 117.162 115.700 -0.171 0.000 2.565 140 S HA 0.104 4.575 4.470 0.002 0.000 0.274 140 S C 0.032 174.558 174.600 -0.123 0.000 1.309 140 S CA -0.398 57.680 58.200 -0.203 0.000 1.043 140 S CB 0.227 63.384 63.200 -0.071 0.000 0.939 140 S HN 0.440 nan 8.310 nan 0.000 0.504 141 Y N 2.866 123.166 120.300 0.000 0.000 2.532 141 Y HA 0.299 4.851 4.550 0.002 0.000 0.283 141 Y C 1.796 177.713 175.900 0.028 0.000 1.181 141 Y CA -0.495 57.626 58.100 0.035 0.000 1.256 141 Y CB -0.455 37.987 38.460 -0.029 0.000 1.112 141 Y HN 0.724 nan 8.280 nan 0.000 0.521 142 K N -0.009 120.430 120.400 0.065 0.000 2.074 142 K HA -0.216 4.106 4.320 0.002 0.000 0.209 142 K C 0.251 176.716 176.600 -0.225 0.000 1.048 142 K CA 1.865 58.050 56.287 -0.170 0.000 0.926 142 K CB -0.161 32.083 32.500 -0.428 0.000 0.713 142 K HN 0.308 nan 8.250 nan 0.000 0.444 143 Y N -0.182 120.230 120.300 0.187 0.000 2.571 143 Y HA 0.344 4.896 4.550 0.002 0.000 0.275 143 Y C 0.601 176.503 175.900 0.003 0.000 1.179 143 Y CA 0.149 58.277 58.100 0.047 0.000 1.242 143 Y CB 1.057 39.471 38.460 -0.076 0.000 1.126 143 Y HN 0.302 nan 8.280 nan 0.000 0.524 144 G N -0.642 108.322 108.800 0.273 0.000 2.354 144 G HA2 0.218 4.179 3.960 0.002 0.000 0.582 144 G HA3 0.218 4.179 3.960 0.002 0.000 0.582 144 G C -0.022 175.071 174.900 0.321 0.000 1.316 144 G CA -0.230 45.000 45.100 0.216 0.000 0.995 144 G HN 0.308 nan 8.290 nan 0.000 0.573 145 S N -1.311 114.463 115.700 0.123 0.000 4.002 145 S HA 0.354 4.826 4.470 0.002 0.000 0.167 145 S C 2.007 176.619 174.600 0.020 0.000 0.914 145 S CA 0.608 58.788 58.200 -0.033 0.000 1.110 145 S CB -0.251 62.603 63.200 -0.577 0.000 1.714 145 S HN 0.932 nan 8.310 nan 0.000 0.858 146 L N 2.812 124.004 121.223 -0.051 0.000 2.265 146 L HA 0.044 4.385 4.340 0.002 0.000 0.215 146 L C 2.233 179.134 176.870 0.053 0.000 1.117 146 L CA 1.515 56.334 54.840 -0.035 0.000 0.782 146 L CB -0.508 41.475 42.059 -0.127 0.000 0.914 146 L HN 0.724 nan 8.230 nan 0.000 0.441 147 S N -3.263 112.517 115.700 0.133 0.000 2.578 147 S HA 0.040 4.511 4.470 0.002 0.000 0.231 147 S C 0.735 175.424 174.600 0.148 0.000 0.994 147 S CA -0.583 57.714 58.200 0.162 0.000 0.956 147 S CB -0.306 63.021 63.200 0.211 0.000 0.870 147 S HN 0.307 nan 8.310 nan 0.000 0.494 148 H N 2.962 122.076 119.070 0.073 0.000 2.948 148 H HA 0.037 4.595 4.556 0.003 0.000 0.351 148 H C 1.596 176.957 175.328 0.055 0.000 1.079 148 H CA 1.693 57.793 56.048 0.086 0.000 1.407 148 H CB 1.354 31.180 29.762 0.106 0.000 1.373 148 H HN 0.443 nan 8.280 nan 0.000 0.605 149 T N 1.079 115.673 114.554 0.066 0.000 2.915 149 T HA -0.165 4.187 4.350 0.002 0.000 0.269 149 T C 0.961 175.782 174.700 0.203 0.000 1.071 149 T CA 0.684 62.846 62.100 0.103 0.000 1.132 149 T CB -0.093 68.770 68.868 -0.009 0.000 0.878 149 T HN 0.459 nan 8.240 nan 0.000 0.479 150 N N 1.154 120.127 118.700 0.456 0.000 2.411 150 N HA 0.504 5.246 4.740 0.002 0.000 0.259 150 N C 1.139 176.644 175.510 -0.009 0.000 1.103 150 N CA 0.352 53.482 53.050 0.134 0.000 0.954 150 N CB 1.007 39.489 38.487 -0.008 0.000 1.085 150 N HN 0.219 nan 8.380 nan 0.000 0.485 151 A N 4.090 126.890 122.820 -0.033 0.000 1.908 151 A HA -0.153 4.169 4.320 0.002 0.000 0.218 151 A C 2.103 179.614 177.584 -0.123 0.000 1.181 151 A CA 1.964 53.968 52.037 -0.056 0.000 0.627 151 A CB -1.204 17.772 19.000 -0.041 0.000 0.818 151 A HN 0.788 nan 8.150 nan 0.000 0.445 152 A N -1.210 121.481 122.820 -0.215 0.000 1.972 152 A HA -0.080 4.241 4.320 0.002 0.000 0.219 152 A C 2.273 179.592 177.584 -0.442 0.000 1.169 152 A CA 2.265 54.106 52.037 -0.327 0.000 0.635 152 A CB -1.138 17.587 19.000 -0.458 0.000 0.810 152 A HN 0.448 nan 8.150 nan 0.000 0.446 153 T N -0.437 113.808 114.554 -0.515 0.000 2.777 153 T HA -0.094 4.258 4.350 0.002 0.000 0.266 153 T C 2.046 176.705 174.700 -0.069 0.000 1.040 153 T CA 1.332 63.219 62.100 -0.356 0.000 1.141 153 T CB -0.198 68.317 68.868 -0.589 0.000 0.868 153 T HN 0.516 nan 8.240 nan 0.000 0.444 154 R N 1.063 121.529 120.500 -0.057 0.000 2.075 154 R HA 0.071 4.412 4.340 0.002 0.000 0.232 154 R C 2.828 179.120 176.300 -0.013 0.000 1.126 154 R CA 1.219 57.318 56.100 -0.003 0.000 0.963 154 R CB -0.476 29.824 30.300 -0.001 0.000 0.858 154 R HN 0.349 nan 8.270 nan 0.000 0.435 155 A N 1.204 124.003 122.820 -0.035 0.000 1.902 155 A HA -0.243 4.079 4.320 0.002 0.000 0.217 155 A C 2.122 179.714 177.584 0.013 0.000 1.181 155 A CA 1.392 53.416 52.037 -0.022 0.000 0.623 155 A CB -0.504 18.475 19.000 -0.034 0.000 0.818 155 A HN 0.378 nan 8.150 nan 0.000 0.443 156 Q N -0.594 119.230 119.800 0.039 0.000 2.119 156 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 156 Q C 2.135 178.225 176.000 0.150 0.000 0.972 156 Q CA 1.407 57.270 55.803 0.100 0.000 0.847 156 Q CB -0.307 28.509 28.738 0.131 0.000 0.903 156 Q HN 0.601 nan 8.270 nan 0.000 0.433 157 A N -0.039 122.869 122.820 0.147 0.000 1.898 157 A HA -0.103 4.219 4.320 0.002 0.000 0.216 157 A C 2.184 179.792 177.584 0.040 0.000 1.181 157 A CA 1.367 53.447 52.037 0.073 0.000 0.620 157 A CB -0.634 18.332 19.000 -0.057 0.000 0.819 157 A HN 0.289 nan 8.150 nan 0.000 0.442 158 V N 0.203 120.121 119.914 0.007 0.000 2.295 158 V HA -0.240 3.881 4.120 0.002 0.000 0.246 158 V C 2.627 178.716 176.094 -0.009 0.000 1.049 158 V CA 2.418 64.705 62.300 -0.022 0.000 1.024 158 V CB -0.722 31.077 31.823 -0.039 0.000 0.648 158 V HN 0.727 nan 8.190 nan 0.000 0.447 159 E N 0.027 120.235 120.200 0.015 0.000 2.118 159 E HA -0.274 4.077 4.350 0.002 0.000 0.195 159 E C 2.213 178.823 176.600 0.016 0.000 0.992 159 E CA 1.796 58.200 56.400 0.007 0.000 0.804 159 E CB -0.521 29.192 29.700 0.021 0.000 0.741 159 E HN 0.752 nan 8.360 nan 0.000 0.458 160 H N 0.101 119.156 119.070 -0.025 0.000 2.321 160 H HA -0.060 4.497 4.556 0.003 0.000 0.300 160 H C 1.669 176.961 175.328 -0.061 0.000 1.087 160 H CA 1.645 57.673 56.048 -0.034 0.000 1.319 160 H CB -0.015 29.739 29.762 -0.012 0.000 1.379 160 H HN 0.201 nan 8.280 nan 0.000 0.501 161 N N 0.706 119.350 118.700 -0.095 0.000 2.223 161 N HA -0.113 4.628 4.740 0.002 0.000 0.185 161 N C 2.295 177.701 175.510 -0.174 0.000 1.016 161 N CA 0.827 53.787 53.050 -0.150 0.000 0.863 161 N CB -0.016 38.436 38.487 -0.059 0.000 0.983 161 N HN 0.403 nan 8.380 nan 0.000 0.429 162 L N 0.989 122.125 121.223 -0.144 0.000 2.141 162 L HA -0.097 4.245 4.340 0.002 0.000 0.209 162 L C 2.435 179.199 176.870 -0.177 0.000 1.094 162 L CA 0.859 55.606 54.840 -0.155 0.000 0.763 162 L CB -0.307 41.680 42.059 -0.119 0.000 0.908 162 L HN 0.209 nan 8.230 nan 0.000 0.437 163 E N -0.162 119.929 120.200 -0.183 0.000 2.106 163 E HA -0.218 4.134 4.350 0.002 0.000 0.192 163 E C 2.333 178.814 176.600 -0.197 0.000 0.984 163 E CA 1.437 57.731 56.400 -0.176 0.000 0.806 163 E CB 0.030 29.630 29.700 -0.167 0.000 0.750 163 E HN 0.519 nan 8.360 nan 0.000 0.458 164 C N 0.538 119.679 119.300 -0.264 0.000 2.429 164 C HA -0.102 4.360 4.460 0.002 0.000 0.277 164 C C 2.539 177.481 174.990 -0.080 0.000 1.262 164 C CA 0.436 59.338 59.018 -0.193 0.000 1.733 164 C CB -0.865 26.738 27.740 -0.229 0.000 2.010 164 C HN 0.504 nan 8.230 nan 0.000 0.483 165 I N 0.677 121.161 120.570 -0.143 0.000 2.226 165 I HA -0.173 3.998 4.170 0.002 0.000 0.245 165 I C 2.617 178.560 176.117 -0.290 0.000 1.100 165 I CA 1.335 62.460 61.300 -0.292 0.000 1.374 165 I CB -0.592 37.117 38.000 -0.486 0.000 1.057 165 I HN 0.335 nan 8.210 nan 0.000 0.413 166 E N 0.945 121.014 120.200 -0.218 0.000 2.058 166 E HA -0.192 4.160 4.350 0.002 0.000 0.194 166 E C 2.272 178.818 176.600 -0.090 0.000 0.997 166 E CA 1.370 57.672 56.400 -0.164 0.000 0.801 166 E CB -0.279 29.341 29.700 -0.134 0.000 0.746 166 E HN 0.535 nan 8.360 nan 0.000 0.450 167 I N 0.529 121.058 120.570 -0.069 0.000 2.179 167 I HA -0.186 3.986 4.170 0.002 0.000 0.242 167 I C 2.467 178.580 176.117 -0.006 0.000 1.088 167 I CA 1.326 62.596 61.300 -0.049 0.000 1.357 167 I CB -0.588 37.376 38.000 -0.061 0.000 1.051 167 I HN 0.117 nan 8.210 nan 0.000 0.409 168 G N 0.811 109.671 108.800 0.099 0.000 2.432 168 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 168 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 168 G C 1.724 176.829 174.900 0.342 0.000 1.135 168 G CA 0.505 45.761 45.100 0.262 0.000 0.767 168 G HN 0.339 nan 8.290 nan 0.000 0.550 169 K N 0.416 120.963 120.400 0.246 0.000 2.155 169 K HA 0.155 4.476 4.320 0.002 0.000 0.203 169 K C 2.695 179.350 176.600 0.091 0.000 1.052 169 K CA 0.851 57.248 56.287 0.183 0.000 0.948 169 K CB -0.063 32.408 32.500 -0.047 0.000 0.728 169 K HN 0.261 nan 8.250 nan 0.000 0.448 170 A N 1.199 124.037 122.820 0.030 0.000 2.167 170 A HA 0.014 4.335 4.320 0.002 0.000 0.214 170 A C 1.847 179.421 177.584 -0.017 0.000 1.151 170 A CA 0.625 52.661 52.037 -0.001 0.000 0.735 170 A CB -0.487 18.497 19.000 -0.026 0.000 0.802 170 A HN 0.451 nan 8.150 nan 0.000 0.467 171 I N -6.467 114.078 120.570 -0.041 0.000 4.139 171 I HA 0.522 4.694 4.170 0.002 0.000 0.335 171 I C 1.075 177.224 176.117 0.054 0.000 1.327 171 I CA 0.549 61.776 61.300 -0.123 0.000 1.112 171 I CB 0.525 38.203 38.000 -0.537 0.000 1.058 171 I HN 0.261 nan 8.210 nan 0.000 0.396 172 G N 1.764 110.622 108.800 0.096 0.000 2.144 172 G HA2 -0.261 3.701 3.960 0.002 0.000 0.218 172 G HA3 -0.261 3.701 3.960 0.002 0.000 0.218 172 G C 0.280 175.228 174.900 0.080 0.000 0.988 172 G CA 0.250 45.425 45.100 0.123 0.000 0.659 172 G HN 0.566 nan 8.290 nan 0.000 0.522 173 S N -0.385 115.348 115.700 0.056 0.000 2.593 173 S HA 0.608 5.080 4.470 0.002 0.000 0.269 173 S C 0.944 175.201 174.600 -0.572 0.000 1.334 173 S CA 0.324 58.430 58.200 -0.157 0.000 1.015 173 S CB 0.739 63.860 63.200 -0.133 0.000 0.912 173 S HN 0.192 nan 8.310 nan 0.000 0.541 174 K N 1.377 121.202 120.400 -0.958 0.000 2.619 174 K HA 0.494 4.815 4.320 0.002 0.000 0.201 174 K C -0.568 175.070 176.600 -1.604 0.000 1.090 174 K CA -0.024 55.369 56.287 -1.490 0.000 1.063 174 K CB 0.616 32.750 32.500 -0.610 0.000 0.810 174 K HN 0.617 nan 8.250 nan 0.000 0.506 175 A N 0.637 122.496 122.820 -1.603 0.000 2.597 175 A HA 0.654 4.976 4.320 0.002 0.000 0.292 175 A C -2.142 175.227 177.584 -0.359 0.000 1.057 175 A CA -0.747 50.816 52.037 -0.789 0.000 0.674 175 A CB 1.210 19.898 19.000 -0.522 0.000 1.278 175 A HN 0.100 nan 8.150 nan 0.000 0.416 176 L N 0.742 121.921 121.223 -0.074 0.000 2.381 176 L HA 0.789 5.131 4.340 0.002 0.000 0.274 176 L C -0.566 176.340 176.870 0.060 0.000 0.988 176 L CA 0.270 55.160 54.840 0.084 0.000 0.824 176 L CB 2.121 44.280 42.059 0.167 0.000 1.263 176 L HN 0.648 nan 8.230 nan 0.000 0.410 177 T N 4.573 119.213 114.554 0.144 0.000 2.767 177 T HA 0.570 4.921 4.350 0.002 0.000 0.284 177 T C -0.657 174.151 174.700 0.179 0.000 0.973 177 T CA -0.296 61.943 62.100 0.231 0.000 0.996 177 T CB 1.241 70.288 68.868 0.298 0.000 0.927 177 T HN 0.362 nan 8.240 nan 0.000 0.456 178 V N 4.631 124.664 119.914 0.198 0.000 2.334 178 V HA 0.447 4.568 4.120 0.002 0.000 0.281 178 V C -0.911 175.344 176.094 0.268 0.000 1.016 178 V CA -0.933 61.476 62.300 0.181 0.000 0.832 178 V CB 0.844 32.741 31.823 0.122 0.000 0.999 178 V HN 0.908 nan 8.190 nan 0.000 0.439 179 W N 8.475 129.848 121.300 0.121 0.000 2.619 179 W HA 0.789 5.450 4.660 0.002 0.000 0.327 179 W C -0.746 175.857 176.519 0.140 0.000 1.027 179 W CA -0.892 56.522 57.345 0.115 0.000 1.233 179 W CB 1.267 30.785 29.460 0.097 0.000 1.370 179 W HN 0.590 nan 8.180 nan 0.000 0.453 180 I N 2.818 122.871 120.570 -0.861 0.000 2.846 180 I HA 0.807 4.979 4.170 0.002 0.000 0.307 180 I C 0.840 176.234 176.117 -1.205 0.000 1.053 180 I CA -1.143 59.675 61.300 -0.803 0.000 1.050 180 I CB 2.153 39.966 38.000 -0.311 0.000 1.239 180 I HN 0.637 nan 8.210 nan 0.000 0.439 181 G N 1.383 109.696 108.800 -0.811 0.000 3.042 181 G HA2 0.039 4.001 3.960 0.002 0.000 0.212 181 G HA3 0.039 4.001 3.960 0.002 0.000 0.212 181 G C 0.012 174.734 174.900 -0.297 0.000 1.166 181 G CA -0.147 44.608 45.100 -0.574 0.000 0.767 181 G HN 0.739 nan 8.290 nan 0.000 0.546 182 D N 0.958 121.217 120.400 -0.235 0.000 2.772 182 D HA 0.393 5.034 4.640 0.002 0.000 0.227 182 D C 0.936 177.180 176.300 -0.093 0.000 1.114 182 D CA 1.845 55.782 54.000 -0.104 0.000 0.832 182 D CB 0.686 41.461 40.800 -0.042 0.000 1.154 182 D HN 0.387 nan 8.370 nan 0.000 0.514 183 G N 0.179 108.960 108.800 -0.032 0.000 2.356 183 G HA2 0.516 4.478 3.960 0.002 0.000 0.281 183 G HA3 0.516 4.478 3.960 0.002 0.000 0.281 183 G C -1.370 173.571 174.900 0.068 0.000 1.246 183 G CA -0.187 44.909 45.100 -0.008 0.000 0.889 183 G HN 0.762 nan 8.290 nan 0.000 0.486 184 S N -1.277 114.491 115.700 0.113 0.000 2.588 184 S HA 0.647 5.119 4.470 0.002 0.000 0.275 184 S C -0.391 174.329 174.600 0.199 0.000 1.130 184 S CA -0.734 57.588 58.200 0.203 0.000 0.855 184 S CB 2.212 65.602 63.200 0.316 0.000 1.116 184 S HN 0.420 nan 8.310 nan 0.000 0.472 185 N N -0.402 118.381 118.700 0.139 0.000 2.205 185 N HA 0.415 5.156 4.740 0.002 0.000 0.201 185 N C -1.468 173.770 175.510 -0.453 0.000 1.128 185 N CA 0.190 53.177 53.050 -0.105 0.000 0.867 185 N CB 0.023 38.360 38.487 -0.249 0.000 0.996 185 N HN 0.577 nan 8.380 nan 0.000 0.503 186 F N -0.046 119.983 119.950 0.131 0.000 2.569 186 F HA 0.441 4.969 4.527 0.002 0.000 0.312 186 F C -2.297 173.297 175.800 -0.343 0.000 1.109 186 F CA -2.479 55.456 58.000 -0.110 0.000 0.919 186 F CB 1.945 40.916 39.000 -0.049 0.000 1.211 186 F HN -0.296 nan 8.300 nan 0.000 0.446 187 P HA 0.233 nan 4.420 nan 0.000 0.268 187 P C 0.698 177.901 177.300 -0.161 0.000 1.204 187 P CA 1.226 63.978 63.100 -0.580 0.000 0.768 187 P CB 0.780 32.184 31.700 -0.494 0.000 0.842 188 G N 2.304 111.037 108.800 -0.112 0.000 2.320 188 G HA2 -0.371 3.591 3.960 0.002 0.000 0.242 188 G HA3 -0.371 3.591 3.960 0.002 0.000 0.242 188 G C 1.313 176.181 174.900 -0.053 0.000 1.033 188 G CA 0.516 45.558 45.100 -0.097 0.000 0.620 188 G HN 0.565 nan 8.290 nan 0.000 0.517 189 Q N 0.681 120.494 119.800 0.023 0.000 2.112 189 Q HA 0.040 4.381 4.340 0.002 0.000 0.206 189 Q C 0.900 176.918 176.000 0.029 0.000 0.987 189 Q CA 1.851 57.688 55.803 0.056 0.000 0.858 189 Q CB -0.108 28.742 28.738 0.188 0.000 0.905 189 Q HN 0.568 nan 8.270 nan 0.000 0.420 190 S N 0.558 116.289 115.700 0.051 0.000 2.566 190 S HA 0.303 4.775 4.470 0.002 0.000 0.298 190 S C -0.884 173.666 174.600 -0.082 0.000 1.083 190 S CA -0.914 57.307 58.200 0.036 0.000 0.978 190 S CB 1.575 64.865 63.200 0.150 0.000 1.073 190 S HN 0.324 nan 8.310 nan 0.000 0.491 191 N N 1.822 120.488 118.700 -0.056 0.000 2.439 191 N HA 0.162 4.903 4.740 0.002 0.000 0.249 191 N C 0.323 175.850 175.510 0.029 0.000 1.003 191 N CA -0.332 52.649 53.050 -0.116 0.000 0.942 191 N CB 0.156 38.612 38.487 -0.052 0.000 1.115 191 N HN 0.370 nan 8.380 nan 0.000 0.505 192 F N 2.166 122.143 119.950 0.044 0.000 2.063 192 F HA -0.203 4.325 4.527 0.002 0.000 0.298 192 F C 2.462 178.297 175.800 0.058 0.000 1.109 192 F CA 1.256 59.272 58.000 0.025 0.000 1.212 192 F CB -1.300 37.695 39.000 -0.008 0.000 0.973 192 F HN 0.420 nan 8.300 nan 0.000 0.480 193 T N 0.380 115.090 114.554 0.260 0.000 2.701 193 T HA -0.135 4.216 4.350 0.002 0.000 0.263 193 T C 2.180 176.987 174.700 0.178 0.000 1.040 193 T CA 1.178 63.406 62.100 0.213 0.000 1.147 193 T CB -0.132 68.821 68.868 0.142 0.000 0.865 193 T HN 0.019 nan 8.240 nan 0.000 0.426 194 R N 1.434 122.002 120.500 0.115 0.000 2.103 194 R HA 0.036 4.377 4.340 0.002 0.000 0.242 194 R C 2.676 179.041 176.300 0.110 0.000 1.142 194 R CA 1.509 57.658 56.100 0.082 0.000 0.960 194 R CB -1.267 29.059 30.300 0.044 0.000 0.858 194 R HN 0.463 nan 8.270 nan 0.000 0.439 195 A N 0.413 123.320 122.820 0.144 0.000 1.933 195 A HA -0.160 4.161 4.320 0.002 0.000 0.218 195 A C 2.016 179.746 177.584 0.244 0.000 1.175 195 A CA 1.096 53.231 52.037 0.164 0.000 0.628 195 A CB -0.597 18.500 19.000 0.162 0.000 0.814 195 A HN 0.276 nan 8.150 nan 0.000 0.444 196 F N 1.096 121.085 119.950 0.064 0.000 2.206 196 F HA -0.046 4.483 4.527 0.003 0.000 0.298 196 F C 2.092 177.951 175.800 0.097 0.000 1.090 196 F CA 1.564 59.595 58.000 0.051 0.000 1.323 196 F CB -0.523 38.478 39.000 0.001 0.000 1.028 196 F HN 0.393 nan 8.300 nan 0.000 0.492 197 E N -0.124 120.097 120.200 0.036 0.000 2.085 197 E HA -0.225 4.126 4.350 0.002 0.000 0.194 197 E C 2.329 178.899 176.600 -0.049 0.000 0.994 197 E CA 1.288 57.636 56.400 -0.086 0.000 0.801 197 E CB -0.200 29.486 29.700 -0.024 0.000 0.743 197 E HN 0.421 nan 8.360 nan 0.000 0.453 198 R N -0.100 120.421 120.500 0.035 0.000 2.075 198 R HA -0.159 4.182 4.340 0.002 0.000 0.232 198 R C 2.359 178.687 176.300 0.047 0.000 1.126 198 R CA 1.365 57.488 56.100 0.038 0.000 0.963 198 R CB -0.453 29.889 30.300 0.070 0.000 0.858 198 R HN 0.278 nan 8.270 nan 0.000 0.435 199 Y N 1.803 122.093 120.300 -0.017 0.000 2.145 199 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 199 Y C 1.981 177.831 175.900 -0.082 0.000 1.145 199 Y CA 1.471 59.567 58.100 -0.008 0.000 1.148 199 Y CB -0.309 38.211 38.460 0.101 0.000 0.981 199 Y HN -0.065 nan 8.280 nan 0.000 0.507 200 L N -0.829 120.379 121.223 -0.024 0.000 2.012 200 L HA -0.258 4.083 4.340 0.002 0.000 0.210 200 L C 2.854 179.611 176.870 -0.189 0.000 1.073 200 L CA 1.756 56.490 54.840 -0.178 0.000 0.748 200 L CB -0.958 40.899 42.059 -0.336 0.000 0.891 200 L HN 0.265 nan 8.230 nan 0.000 0.431 201 S N -0.453 115.159 115.700 -0.148 0.000 2.368 201 S HA -0.190 4.281 4.470 0.002 0.000 0.225 201 S C 2.084 176.608 174.600 -0.126 0.000 1.030 201 S CA 1.311 59.439 58.200 -0.120 0.000 0.999 201 S CB -0.085 63.064 63.200 -0.084 0.000 0.844 201 S HN 0.441 nan 8.310 nan 0.000 0.459 202 A N 1.705 124.436 122.820 -0.149 0.000 1.898 202 A HA 0.052 4.374 4.320 0.002 0.000 0.216 202 A C 2.268 179.736 177.584 -0.192 0.000 1.181 202 A CA 1.485 53.430 52.037 -0.154 0.000 0.620 202 A CB -0.589 18.317 19.000 -0.156 0.000 0.819 202 A HN 0.535 nan 8.150 nan 0.000 0.442 203 M N -0.215 119.203 119.600 -0.303 0.000 2.202 203 M HA -0.144 4.337 4.480 0.002 0.000 0.262 203 M C 2.456 178.688 176.300 -0.114 0.000 1.063 203 M CA 1.491 56.631 55.300 -0.267 0.000 1.097 203 M CB -1.406 30.957 32.600 -0.394 0.000 1.382 203 M HN 0.510 nan 8.290 nan 0.000 0.413 204 A N 0.145 122.892 122.820 -0.122 0.000 1.933 204 A HA -0.178 4.143 4.320 0.002 0.000 0.218 204 A C 2.030 179.601 177.584 -0.021 0.000 1.175 204 A CA 1.647 53.636 52.037 -0.080 0.000 0.628 204 A CB -0.642 18.288 19.000 -0.116 0.000 0.814 204 A HN 0.595 nan 8.150 nan 0.000 0.444 205 E N -0.401 119.769 120.200 -0.050 0.000 2.150 205 E HA -0.112 4.239 4.350 0.002 0.000 0.193 205 E C 1.814 178.395 176.600 -0.032 0.000 0.985 205 E CA 1.054 57.430 56.400 -0.040 0.000 0.814 205 E CB -0.250 29.416 29.700 -0.056 0.000 0.752 205 E HN 0.723 nan 8.360 nan 0.000 0.466 206 I N 0.150 120.698 120.570 -0.037 0.000 2.286 206 I HA -0.238 3.933 4.170 0.002 0.000 0.245 206 I C 2.350 178.456 176.117 -0.020 0.000 1.104 206 I CA 0.807 62.079 61.300 -0.047 0.000 1.397 206 I CB -0.232 37.732 38.000 -0.060 0.000 1.072 206 I HN 0.089 nan 8.210 nan 0.000 0.417 207 Y N 2.400 122.642 120.300 -0.096 0.000 2.128 207 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 207 Y C 2.445 178.295 175.900 -0.083 0.000 1.154 207 Y CA 1.717 59.769 58.100 -0.080 0.000 1.149 207 Y CB -0.162 38.255 38.460 -0.071 0.000 0.976 207 Y HN -0.007 nan 8.280 nan 0.000 0.505 208 K N -0.929 119.557 120.400 0.142 0.000 2.211 208 K HA -0.125 4.196 4.320 0.002 0.000 0.204 208 K C 1.963 178.522 176.600 -0.068 0.000 1.047 208 K CA 1.106 57.424 56.287 0.052 0.000 0.935 208 K CB -0.538 31.978 32.500 0.027 0.000 0.728 208 K HN 0.445 nan 8.250 nan 0.000 0.452 209 G N 0.867 109.602 108.800 -0.108 0.000 3.088 209 G HA2 0.073 4.035 3.960 0.002 0.000 0.212 209 G HA3 0.073 4.035 3.960 0.002 0.000 0.212 209 G C 0.254 174.994 174.900 -0.266 0.000 1.173 209 G CA -0.295 44.703 45.100 -0.170 0.000 0.779 209 G HN 0.032 nan 8.290 nan 0.000 0.540 210 L N 1.413 122.462 121.223 -0.290 0.000 2.319 210 L HA 0.281 4.623 4.340 0.002 0.000 0.280 210 L C -1.883 174.779 176.870 -0.346 0.000 1.099 210 L CA -1.778 52.844 54.840 -0.364 0.000 0.828 210 L CB 1.534 43.348 42.059 -0.408 0.000 1.150 210 L HN -0.054 nan 8.230 nan 0.000 0.442 211 P HA -0.033 nan 4.420 nan 0.000 0.271 211 P C 0.079 177.308 177.300 -0.119 0.000 1.244 211 P CA -0.215 62.690 63.100 -0.325 0.000 0.793 211 P CB 0.641 32.018 31.700 -0.537 0.000 0.984 212 D N 0.149 120.515 120.400 -0.056 0.000 2.178 212 D HA -0.160 4.481 4.640 0.002 0.000 0.202 212 D C 0.684 177.007 176.300 0.039 0.000 0.974 212 D CA 1.162 55.152 54.000 -0.017 0.000 0.841 212 D CB -0.213 40.581 40.800 -0.011 0.000 0.953 212 D HN 0.365 nan 8.370 nan 0.000 0.478 213 D N -1.384 119.086 120.400 0.116 0.000 2.427 213 D HA -0.000 4.641 4.640 0.002 0.000 0.224 213 D C -0.434 175.967 176.300 0.168 0.000 1.157 213 D CA -0.422 53.650 54.000 0.120 0.000 0.828 213 D CB -0.726 40.138 40.800 0.107 0.000 0.974 213 D HN 0.198 nan 8.370 nan 0.000 0.498 214 W N 0.920 122.136 121.300 -0.139 0.000 2.578 214 W HA 0.467 5.128 4.660 0.002 0.000 0.353 214 W C 0.385 176.752 176.519 -0.254 0.000 1.088 214 W CA -0.715 56.519 57.345 -0.185 0.000 1.235 214 W CB 1.392 30.732 29.460 -0.199 0.000 1.362 214 W HN -0.410 nan 8.180 nan 0.000 0.592 215 K N 2.139 122.410 120.400 -0.215 0.000 2.318 215 K HA 0.558 4.879 4.320 0.002 0.000 0.249 215 K C -1.609 174.644 176.600 -0.579 0.000 0.942 215 K CA -1.257 54.754 56.287 -0.460 0.000 0.808 215 K CB 2.158 34.186 32.500 -0.786 0.000 1.189 215 K HN 0.399 nan 8.250 nan 0.000 0.428 216 L N 3.366 124.322 121.223 -0.446 0.000 2.294 216 L HA 0.478 4.820 4.340 0.002 0.000 0.283 216 L C -1.575 175.196 176.870 -0.165 0.000 1.015 216 L CA -0.287 54.401 54.840 -0.253 0.000 0.831 216 L CB 0.262 42.292 42.059 -0.048 0.000 1.217 216 L HN 0.301 nan 8.230 nan 0.000 0.420 217 F N 2.827 122.812 119.950 0.059 0.000 2.427 217 F HA 0.587 5.116 4.527 0.002 0.000 0.346 217 F C 0.572 176.419 175.800 0.079 0.000 1.120 217 F CA -0.856 57.171 58.000 0.044 0.000 1.033 217 F CB 1.659 40.653 39.000 -0.010 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.412 117.295 115.700 0.304 0.000 2.462 218 S HA 0.506 4.978 4.470 0.002 0.000 0.294 218 S C -0.629 174.102 174.600 0.219 0.000 1.144 218 S CA -0.907 57.455 58.200 0.271 0.000 1.088 218 S CB 1.771 65.153 63.200 0.303 0.000 1.009 218 S HN 0.691 nan 8.310 nan 0.000 0.484 219 E N 3.041 123.374 120.200 0.222 0.000 2.113 219 E HA 0.196 4.548 4.350 0.002 0.000 0.273 219 E C -0.129 176.608 176.600 0.229 0.000 0.924 219 E CA -0.772 55.713 56.400 0.141 0.000 0.764 219 E CB 0.529 30.309 29.700 0.134 0.000 1.104 219 E HN 0.898 nan 8.360 nan 0.000 0.406 220 H N 3.323 122.487 119.070 0.157 0.000 2.505 220 H HA 0.498 5.056 4.556 0.002 0.000 0.351 220 H C -0.870 174.549 175.328 0.153 0.000 1.151 220 H CA -0.744 55.375 56.048 0.118 0.000 1.339 220 H CB 1.332 31.128 29.762 0.057 0.000 1.483 220 H HN 0.396 nan 8.280 nan 0.000 0.558 221 K N 3.006 123.506 120.400 0.166 0.000 2.571 221 K HA 0.100 4.422 4.320 0.002 0.000 0.252 221 K C 0.688 177.276 176.600 -0.020 0.000 0.956 221 K CA -0.603 55.671 56.287 -0.022 0.000 0.822 221 K CB 2.611 35.048 32.500 -0.104 0.000 1.286 221 K HN 0.716 nan 8.250 nan 0.000 0.439 222 M N 3.422 123.015 119.600 -0.012 0.000 2.117 222 M HA -0.119 4.363 4.480 0.002 0.000 0.262 222 M C -0.429 175.966 176.300 0.158 0.000 1.065 222 M CA 1.722 57.077 55.300 0.091 0.000 1.114 222 M CB 0.119 32.854 32.600 0.225 0.000 1.361 222 M HN 0.618 nan 8.290 nan 0.000 0.408 223 Y N -2.480 117.770 120.300 -0.083 0.000 2.750 223 Y HA 0.495 5.047 4.550 0.003 0.000 0.335 223 Y C -1.131 174.688 175.900 -0.134 0.000 1.252 223 Y CA -1.754 56.282 58.100 -0.107 0.000 1.064 223 Y CB 0.223 38.678 38.460 -0.009 0.000 1.321 223 Y HN 0.315 nan 8.280 nan 0.000 0.451 224 E N 1.690 121.711 120.200 -0.299 0.000 7.494 224 E HA -0.115 4.237 4.350 0.002 0.000 0.356 224 E C -2.351 174.121 176.600 -0.212 0.000 0.670 224 E CA 0.481 56.639 56.400 -0.402 0.000 1.219 224 E CB 0.183 29.753 29.700 -0.218 0.000 0.933 224 E HN 0.665 nan 8.360 nan 0.000 0.264 225 P HA -0.012 nan 4.420 nan 0.000 0.233 225 P C 0.214 177.011 177.300 -0.837 0.000 1.167 225 P CA 1.130 63.981 63.100 -0.416 0.000 0.770 225 P CB 0.221 31.844 31.700 -0.129 0.000 0.837 226 A N -0.231 122.228 122.820 -0.601 0.000 2.328 226 A HA 0.429 4.751 4.320 0.002 0.000 0.284 226 A C -0.076 177.171 177.584 -0.561 0.000 1.160 226 A CA -0.397 51.360 52.037 -0.467 0.000 0.818 226 A CB -0.245 18.638 19.000 -0.196 0.000 1.087 226 A HN -0.037 nan 8.150 nan 0.000 0.504 227 F N 1.094 121.082 119.950 0.064 0.000 2.639 227 F HA 0.203 4.732 4.527 0.003 0.000 0.302 227 F C 0.908 176.743 175.800 0.058 0.000 1.097 227 F CA 0.121 58.157 58.000 0.060 0.000 1.294 227 F CB -0.047 38.963 39.000 0.017 0.000 1.027 227 F HN 0.804 nan 8.300 nan 0.000 0.550 228 Y N -0.068 120.264 120.300 0.053 0.000 2.817 228 Y HA 0.356 4.908 4.550 0.003 0.000 0.257 228 Y C 0.559 176.480 175.900 0.035 0.000 1.055 228 Y CA 0.321 58.446 58.100 0.042 0.000 1.319 228 Y CB 0.237 38.723 38.460 0.043 0.000 1.481 228 Y HN -0.143 nan 8.280 nan 0.000 0.471 229 S N -0.211 115.345 115.700 -0.241 0.000 2.564 229 S HA 0.756 5.228 4.470 0.002 0.000 0.274 229 S C -1.069 173.434 174.600 -0.161 0.000 1.124 229 S CA -0.423 57.574 58.200 -0.338 0.000 0.869 229 S CB 2.196 65.201 63.200 -0.324 0.000 1.105 229 S HN 0.107 nan 8.310 nan 0.000 0.472 230 T N 2.122 116.549 114.554 -0.212 0.000 2.881 230 T HA 0.412 4.763 4.350 0.002 0.000 0.290 230 T C 1.213 175.777 174.700 -0.226 0.000 1.000 230 T CA -0.634 61.362 62.100 -0.173 0.000 0.978 230 T CB 1.621 70.402 68.868 -0.145 0.000 0.997 230 T HN 0.523 nan 8.240 nan 0.000 0.443 231 V N 2.730 122.524 119.914 -0.201 0.000 2.255 231 V HA -0.086 4.035 4.120 0.002 0.000 0.247 231 V C 1.334 177.182 176.094 -0.409 0.000 1.051 231 V CA 1.474 63.615 62.300 -0.265 0.000 1.018 231 V CB -0.278 31.433 31.823 -0.188 0.000 0.641 231 V HN 0.738 nan 8.190 nan 0.000 0.445 232 V N 3.059 122.763 119.914 -0.350 0.000 2.154 232 V HA 0.133 4.254 4.120 0.002 0.000 0.265 232 V C 1.372 177.385 176.094 -0.136 0.000 1.293 232 V CA -0.015 62.113 62.300 -0.287 0.000 1.205 232 V CB 0.449 32.145 31.823 -0.211 0.000 1.306 232 V HN 0.627 nan 8.190 nan 0.000 0.479 233 Q N 1.841 121.523 119.800 -0.197 0.000 2.187 233 Q HA -0.032 4.309 4.340 0.002 0.000 0.199 233 Q C 0.213 176.191 176.000 -0.038 0.000 0.957 233 Q CA 1.630 57.360 55.803 -0.122 0.000 0.857 233 Q CB 0.400 29.015 28.738 -0.204 0.000 0.929 233 Q HN 0.775 nan 8.270 nan 0.000 0.453 234 D N -2.033 118.300 120.400 -0.111 0.000 2.752 234 D HA 0.030 4.671 4.640 0.002 0.000 0.313 234 D C 0.857 176.878 176.300 -0.467 0.000 1.225 234 D CA -0.470 53.430 54.000 -0.168 0.000 0.976 234 D CB -0.908 39.829 40.800 -0.105 0.000 1.443 234 D HN 0.134 nan 8.370 nan 0.000 0.515 235 W N 0.564 121.383 121.300 -0.802 0.000 2.425 235 W HA 0.121 4.782 4.660 0.002 0.000 0.277 235 W C 1.052 177.434 176.519 -0.229 0.000 1.231 235 W CA 1.133 58.093 57.345 -0.643 0.000 1.248 235 W CB -1.242 27.977 29.460 -0.402 0.000 1.117 235 W HN 0.442 nan 8.180 nan 0.000 0.568 236 G N 1.517 109.718 108.800 -0.998 0.000 2.404 236 G HA2 -0.250 3.712 3.960 0.002 0.000 0.215 236 G HA3 -0.250 3.712 3.960 0.002 0.000 0.215 236 G C 1.509 176.158 174.900 -0.418 0.000 1.174 236 G CA 2.024 46.560 45.100 -0.939 0.000 0.780 236 G HN 0.287 nan 8.290 nan 0.000 0.537 237 T N 0.930 115.260 114.554 -0.372 0.000 2.821 237 T HA -0.129 4.223 4.350 0.002 0.000 0.267 237 T C 2.346 176.975 174.700 -0.118 0.000 1.046 237 T CA 1.276 63.183 62.100 -0.321 0.000 1.139 237 T CB -0.270 68.298 68.868 -0.500 0.000 0.871 237 T HN 0.245 nan 8.240 nan 0.000 0.454 238 N N 0.484 119.139 118.700 -0.074 0.000 2.166 238 N HA -0.114 4.627 4.740 0.002 0.000 0.186 238 N C 1.555 177.145 175.510 0.134 0.000 1.019 238 N CA 1.129 54.234 53.050 0.091 0.000 0.856 238 N CB -0.439 38.165 38.487 0.195 0.000 0.993 238 N HN 0.493 nan 8.380 nan 0.000 0.426 239 Y N 1.040 121.333 120.300 -0.012 0.000 2.181 239 Y HA -0.034 4.518 4.550 0.002 0.000 0.288 239 Y C 2.106 178.014 175.900 0.014 0.000 1.146 239 Y CA 1.339 59.446 58.100 0.012 0.000 1.164 239 Y CB -0.424 37.981 38.460 -0.091 0.000 0.982 239 Y HN 0.046 nan 8.280 nan 0.000 0.515 240 L N -0.436 120.747 121.223 -0.067 0.000 2.083 240 L HA -0.251 4.090 4.340 0.002 0.000 0.209 240 L C 2.397 179.250 176.870 -0.029 0.000 1.083 240 L CA 1.443 56.243 54.840 -0.067 0.000 0.752 240 L CB -0.580 41.556 42.059 0.130 0.000 0.899 240 L HN 0.292 nan 8.230 nan 0.000 0.433 241 I N -0.123 120.510 120.570 0.104 0.000 2.113 241 I HA -0.301 3.871 4.170 0.002 0.000 0.238 241 I C 2.852 178.979 176.117 0.016 0.000 1.070 241 I CA 1.321 62.705 61.300 0.141 0.000 1.332 241 I CB -0.543 37.629 38.000 0.287 0.000 1.044 241 I HN 0.191 nan 8.210 nan 0.000 0.402 242 A N 0.005 122.826 122.820 0.002 0.000 1.917 242 A HA -0.318 4.004 4.320 0.002 0.000 0.219 242 A C 2.226 179.737 177.584 -0.120 0.000 1.182 242 A CA 2.166 54.197 52.037 -0.011 0.000 0.633 242 A CB -0.695 18.333 19.000 0.047 0.000 0.819 242 A HN 0.443 nan 8.150 nan 0.000 0.448 243 Q N -0.644 118.969 119.800 -0.311 0.000 2.167 243 Q HA -0.071 4.271 4.340 0.002 0.000 0.202 243 Q C 2.003 177.884 176.000 -0.197 0.000 0.970 243 Q CA 2.259 57.871 55.803 -0.318 0.000 0.855 243 Q CB -0.681 27.699 28.738 -0.596 0.000 0.911 243 Q HN 0.610 nan 8.270 nan 0.000 0.438 244 T N 0.356 114.799 114.554 -0.184 0.000 2.851 244 T HA 0.016 4.367 4.350 0.002 0.000 0.262 244 T C 1.686 176.257 174.700 -0.215 0.000 1.043 244 T CA 0.956 62.956 62.100 -0.167 0.000 1.140 244 T CB -0.139 68.637 68.868 -0.153 0.000 0.872 244 T HN 0.189 nan 8.240 nan 0.000 0.446 245 L N 0.244 121.331 121.223 -0.227 0.000 2.017 245 L HA 0.192 4.534 4.340 0.002 0.000 0.208 245 L C 1.516 177.954 176.870 -0.720 0.000 1.073 245 L CA 1.040 55.634 54.840 -0.410 0.000 0.745 245 L CB -0.642 41.286 42.059 -0.218 0.000 0.894 245 L HN 0.518 nan 8.230 nan 0.000 0.432 246 G N -2.497 106.087 108.800 -0.361 0.000 2.368 246 G HA2 -0.003 3.958 3.960 0.002 0.000 0.302 246 G HA3 -0.003 3.958 3.960 0.002 0.000 0.302 246 G C -2.542 172.422 174.900 0.107 0.000 1.329 246 G CA -0.180 44.796 45.100 -0.206 0.000 0.935 246 G HN -0.202 nan 8.290 nan 0.000 0.590 247 P HA -0.037 nan 4.420 nan 0.000 0.222 247 P C 1.025 178.434 177.300 0.182 0.000 1.147 247 P CA 1.113 64.309 63.100 0.160 0.000 0.790 247 P CB 0.125 31.901 31.700 0.127 0.000 0.780 248 K N -0.480 120.077 120.400 0.262 0.000 2.444 248 K HA 0.254 4.576 4.320 0.002 0.000 0.193 248 K C 0.921 177.585 176.600 0.106 0.000 1.024 248 K CA -0.051 56.287 56.287 0.085 0.000 1.077 248 K CB 0.230 32.625 32.500 -0.176 0.000 0.833 248 K HN 0.058 nan 8.250 nan 0.000 0.517 249 A N 1.645 124.633 122.820 0.280 0.000 2.260 249 A HA 0.365 4.686 4.320 0.002 0.000 0.314 249 A C -0.594 177.111 177.584 0.203 0.000 1.257 249 A CA -0.499 51.675 52.037 0.229 0.000 0.871 249 A CB 0.579 19.743 19.000 0.273 0.000 1.166 249 A HN 0.094 nan 8.150 nan 0.000 0.522 250 Q N 0.417 120.379 119.800 0.270 0.000 2.587 250 Q HA 0.494 4.836 4.340 0.002 0.000 0.293 250 Q C -1.295 174.884 176.000 0.298 0.000 1.083 250 Q CA -0.831 55.149 55.803 0.295 0.000 0.792 250 Q CB 2.201 31.142 28.738 0.338 0.000 1.484 250 Q HN 0.764 nan 8.270 nan 0.000 0.446 251 C N 1.322 120.733 119.300 0.185 0.000 2.350 251 C HA 0.598 5.059 4.460 0.002 0.000 0.348 251 C C -0.158 174.785 174.990 -0.077 0.000 1.260 251 C CA -0.651 58.448 59.018 0.134 0.000 1.966 251 C CB -0.232 27.635 27.740 0.212 0.000 2.380 251 C HN 0.630 nan 8.230 nan 0.000 0.535 252 L N 3.243 124.398 121.223 -0.114 0.000 2.307 252 L HA 0.675 5.016 4.340 0.002 0.000 0.284 252 L C -0.810 175.841 176.870 -0.364 0.000 1.023 252 L CA -0.153 54.459 54.840 -0.380 0.000 0.810 252 L CB 1.131 42.935 42.059 -0.424 0.000 1.231 252 L HN 0.537 nan 8.230 nan 0.000 0.423 253 V N 4.247 123.869 119.914 -0.487 0.000 2.313 253 V HA 0.272 4.393 4.120 0.002 0.000 0.278 253 V C -0.358 175.567 176.094 -0.282 0.000 1.017 253 V CA -0.633 61.471 62.300 -0.328 0.000 0.823 253 V CB 1.133 32.788 31.823 -0.280 0.000 1.010 253 V HN 0.650 nan 8.190 nan 0.000 0.443 254 D N 4.223 124.400 120.400 -0.373 0.000 2.274 254 D HA 0.297 4.938 4.640 0.002 0.000 0.239 254 D C 1.155 177.346 176.300 -0.182 0.000 1.104 254 D CA -0.333 53.427 54.000 -0.400 0.000 0.840 254 D CB 1.760 41.941 40.800 -1.032 0.000 1.100 254 D HN 0.356 nan 8.370 nan 0.000 0.477 255 L N 3.090 124.292 121.223 -0.035 0.000 1.997 255 L HA -0.160 4.182 4.340 0.002 0.000 0.216 255 L C 2.145 179.132 176.870 0.194 0.000 1.074 255 L CA 1.706 56.607 54.840 0.100 0.000 0.763 255 L CB -0.519 41.573 42.059 0.055 0.000 0.890 255 L HN 0.495 nan 8.230 nan 0.000 0.434 256 G N -2.265 106.594 108.800 0.098 0.000 3.210 256 G HA2 -0.061 3.901 3.960 0.002 0.000 0.220 256 G HA3 -0.061 3.901 3.960 0.002 0.000 0.220 256 G C 0.740 175.793 174.900 0.255 0.000 1.200 256 G CA -0.209 44.996 45.100 0.176 0.000 0.834 256 G HN 0.558 nan 8.290 nan 0.000 0.524 257 H N -0.548 118.479 119.070 -0.071 0.000 2.507 257 H HA 0.199 4.756 4.556 0.003 0.000 0.294 257 H C -0.115 174.983 175.328 -0.384 0.000 1.064 257 H CA -0.479 55.402 56.048 -0.279 0.000 1.138 257 H CB 0.484 30.001 29.762 -0.409 0.000 1.515 257 H HN 0.413 nan 8.280 nan 0.000 0.547 258 H N -0.375 118.821 119.070 0.210 0.000 2.710 258 H HA 0.498 5.055 4.556 0.002 0.000 0.361 258 H C -0.114 175.322 175.328 0.181 0.000 1.175 258 H CA -0.631 55.538 56.048 0.200 0.000 1.206 258 H CB 1.053 30.916 29.762 0.168 0.000 1.750 258 H HN 0.243 nan 8.280 nan 0.000 0.553 259 A N 1.813 124.801 122.820 0.280 0.000 2.466 259 A HA 0.256 4.577 4.320 0.002 0.000 0.238 259 A C -2.176 175.511 177.584 0.171 0.000 1.074 259 A CA -1.038 51.118 52.037 0.198 0.000 0.774 259 A CB -0.614 18.469 19.000 0.139 0.000 1.015 259 A HN 0.532 nan 8.150 nan 0.000 0.498 260 P HA 0.066 nan 4.420 nan 0.000 0.264 260 P C 0.031 177.377 177.300 0.076 0.000 1.183 260 P CA 0.592 63.752 63.100 0.101 0.000 0.763 260 P CB 0.232 31.983 31.700 0.084 0.000 0.807 261 N N -1.361 117.374 118.700 0.058 0.000 2.936 261 N HA -0.134 4.607 4.740 0.002 0.000 0.236 261 N C -0.346 175.183 175.510 0.032 0.000 0.930 261 N CA 1.174 54.246 53.050 0.038 0.000 0.966 261 N CB -2.334 36.173 38.487 0.033 0.000 1.090 261 N HN 0.385 nan 8.380 nan 0.000 0.592 262 T N 1.695 116.279 114.554 0.050 0.000 2.946 262 T HA -0.028 4.323 4.350 0.002 0.000 0.311 262 T C 0.804 175.483 174.700 -0.035 0.000 1.063 262 T CA -0.013 62.105 62.100 0.030 0.000 1.139 262 T CB 0.564 69.478 68.868 0.076 0.000 0.994 262 T HN 0.150 nan 8.240 nan 0.000 0.547 263 N N 2.947 121.612 118.700 -0.058 0.000 2.602 263 N HA 0.128 4.869 4.740 0.002 0.000 0.238 263 N C 1.045 176.449 175.510 -0.177 0.000 1.084 263 N CA -0.185 52.807 53.050 -0.096 0.000 0.952 263 N CB -0.009 38.433 38.487 -0.076 0.000 1.244 263 N HN 0.550 nan 8.380 nan 0.000 0.512 264 I N 1.682 122.120 120.570 -0.220 0.000 2.315 264 I HA -0.243 3.929 4.170 0.002 0.000 0.248 264 I C 2.249 178.219 176.117 -0.245 0.000 1.117 264 I CA 0.809 61.910 61.300 -0.331 0.000 1.404 264 I CB -0.015 37.771 38.000 -0.357 0.000 1.071 264 I HN 0.521 nan 8.210 nan 0.000 0.419 265 E N 1.534 121.622 120.200 -0.185 0.000 2.204 265 E HA -0.297 4.055 4.350 0.002 0.000 0.195 265 E C 2.104 178.604 176.600 -0.167 0.000 0.990 265 E CA 1.365 57.669 56.400 -0.159 0.000 0.821 265 E CB -0.625 28.977 29.700 -0.164 0.000 0.750 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.900 120.384 119.600 -0.192 0.000 2.132 266 M HA -0.071 4.410 4.480 0.002 0.000 0.263 266 M C 2.294 178.393 176.300 -0.335 0.000 1.065 266 M CA 1.303 56.480 55.300 -0.206 0.000 1.122 266 M CB -0.068 32.429 32.600 -0.171 0.000 1.365 266 M HN 0.017 nan 8.290 nan 0.000 0.411 267 I N -0.250 120.033 120.570 -0.478 0.000 2.208 267 I HA -0.291 3.880 4.170 0.002 0.000 0.245 267 I C 2.208 178.026 176.117 -0.498 0.000 1.097 267 I CA 1.120 61.928 61.300 -0.820 0.000 1.363 267 I CB -0.483 37.025 38.000 -0.819 0.000 1.051 267 I HN 0.174 nan 8.210 nan 0.000 0.413 268 V N 1.041 120.810 119.914 -0.241 0.000 2.287 268 V HA -0.323 3.798 4.120 0.002 0.000 0.248 268 V C 2.722 178.792 176.094 -0.041 0.000 1.053 268 V CA 2.101 64.366 62.300 -0.058 0.000 1.027 268 V CB -1.071 30.832 31.823 0.134 0.000 0.646 268 V HN 0.520 nan 8.190 nan 0.000 0.447 269 A N -0.363 122.409 122.820 -0.080 0.000 1.933 269 A HA -0.187 4.135 4.320 0.002 0.000 0.218 269 A C 2.369 179.936 177.584 -0.028 0.000 1.175 269 A CA 1.423 53.431 52.037 -0.048 0.000 0.628 269 A CB -0.413 18.545 19.000 -0.070 0.000 0.814 269 A HN 0.417 nan 8.150 nan 0.000 0.444 270 R N -0.449 119.988 120.500 -0.106 0.000 2.066 270 R HA 0.017 4.359 4.340 0.002 0.000 0.232 270 R C 2.071 178.462 176.300 0.153 0.000 1.131 270 R CA 1.183 57.282 56.100 -0.002 0.000 0.955 270 R CB -0.900 29.250 30.300 -0.250 0.000 0.851 270 R HN 0.572 nan 8.270 nan 0.000 0.432 271 L N 0.430 121.677 121.223 0.039 0.000 2.131 271 L HA -0.121 4.221 4.340 0.002 0.000 0.210 271 L C 2.425 179.424 176.870 0.215 0.000 1.092 271 L CA 0.975 55.923 54.840 0.181 0.000 0.759 271 L CB -0.348 41.772 42.059 0.102 0.000 0.903 271 L HN 0.118 nan 8.230 nan 0.000 0.435 272 I N -0.582 120.088 120.570 0.166 0.000 2.252 272 I HA -0.302 3.870 4.170 0.002 0.000 0.245 272 I C 2.706 178.909 176.117 0.144 0.000 1.102 272 I CA 1.186 62.612 61.300 0.210 0.000 1.385 272 I CB -0.237 37.873 38.000 0.183 0.000 1.064 272 I HN 0.368 nan 8.210 nan 0.000 0.414 273 Q N 1.007 120.859 119.800 0.088 0.000 2.096 273 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 273 Q C 1.363 177.238 176.000 -0.207 0.000 0.982 273 Q CA 1.901 57.659 55.803 -0.075 0.000 0.850 273 Q CB -0.019 28.656 28.738 -0.104 0.000 0.901 273 Q HN 0.462 nan 8.270 nan 0.000 0.422 274 F N -0.368 119.640 119.950 0.096 0.000 2.660 274 F HA 0.325 4.853 4.527 0.003 0.000 0.297 274 F C 1.114 177.036 175.800 0.204 0.000 1.132 274 F CA 0.249 58.338 58.000 0.148 0.000 1.372 274 F CB 0.637 39.718 39.000 0.135 0.000 1.003 274 F HN 0.192 nan 8.300 nan 0.000 0.524 275 G N 1.101 110.056 108.800 0.259 0.000 2.356 275 G HA2 -0.322 3.639 3.960 0.002 0.000 0.296 275 G HA3 -0.322 3.639 3.960 0.002 0.000 0.296 275 G C 0.939 175.989 174.900 0.250 0.000 1.022 275 G CA 0.247 45.487 45.100 0.234 0.000 0.961 275 G HN 0.270 nan 8.290 nan 0.000 0.510 276 K N -0.998 119.571 120.400 0.281 0.000 2.536 276 K HA 0.235 4.557 4.320 0.002 0.000 0.203 276 K C 0.508 177.207 176.600 0.164 0.000 1.063 276 K CA -0.565 55.876 56.287 0.257 0.000 1.063 276 K CB 0.661 33.386 32.500 0.375 0.000 0.843 276 K HN 0.382 nan 8.250 nan 0.000 0.521 277 L N 1.348 122.626 121.223 0.092 0.000 2.334 277 L HA 0.276 4.617 4.340 0.002 0.000 0.286 277 L C 1.172 177.925 176.870 -0.195 0.000 1.108 277 L CA 0.281 55.077 54.840 -0.073 0.000 0.875 277 L CB 0.618 42.645 42.059 -0.053 0.000 1.246 277 L HN 0.227 nan 8.230 nan 0.000 0.439 278 G N 2.928 111.581 108.800 -0.246 0.000 2.421 278 G HA2 0.393 4.354 3.960 0.002 0.000 0.217 278 G HA3 0.393 4.354 3.960 0.002 0.000 0.217 278 G C 0.607 174.991 174.900 -0.861 0.000 1.143 278 G CA 0.670 45.508 45.100 -0.437 0.000 0.784 278 G HN 1.018 nan 8.290 nan 0.000 0.541 279 G N -1.952 106.355 108.800 -0.821 0.000 2.317 279 G HA2 0.422 4.383 3.960 0.002 0.000 0.293 279 G HA3 0.422 4.383 3.960 0.002 0.000 0.293 279 G C -1.801 172.620 174.900 -0.799 0.000 1.287 279 G CA -1.060 43.602 45.100 -0.731 0.000 0.850 279 G HN 0.061 nan 8.290 nan 0.000 0.515 280 F N -0.380 119.402 119.950 -0.280 0.000 2.579 280 F HA 0.666 5.194 4.527 0.002 0.000 0.324 280 F C 0.270 175.942 175.800 -0.213 0.000 1.058 280 F CA -0.519 57.256 58.000 -0.375 0.000 0.944 280 F CB 2.546 41.112 39.000 -0.723 0.000 1.245 280 F HN 0.398 nan 8.300 nan 0.000 0.477 281 H N 1.859 120.797 119.070 -0.220 0.000 2.866 281 H HA 0.318 4.876 4.556 0.002 0.000 0.287 281 H C -1.161 174.052 175.328 -0.192 0.000 1.106 281 H CA -0.683 55.277 56.048 -0.147 0.000 1.396 281 H CB 0.913 30.558 29.762 -0.196 0.000 1.469 281 H HN 0.365 nan 8.280 nan 0.000 0.500 282 F N 3.205 123.247 119.950 0.154 0.000 2.399 282 F HA 0.151 4.680 4.527 0.002 0.000 0.342 282 F C 0.592 176.416 175.800 0.041 0.000 1.106 282 F CA 0.016 58.066 58.000 0.084 0.000 1.196 282 F CB 0.941 39.991 39.000 0.084 0.000 1.163 282 F HN 0.719 nan 8.300 nan 0.000 0.547 283 N N -0.550 118.292 118.700 0.237 0.000 3.856 283 N HA 0.261 5.002 4.740 0.002 0.000 0.237 283 N C -2.297 173.288 175.510 0.126 0.000 1.351 283 N CA -0.999 52.134 53.050 0.138 0.000 0.805 283 N CB 0.796 39.321 38.487 0.064 0.000 1.487 283 N HN 0.339 nan 8.380 nan 0.000 0.431 284 D N -1.570 118.889 120.400 0.098 0.000 2.531 284 D HA 0.826 5.467 4.640 0.002 0.000 0.244 284 D C -1.240 175.107 176.300 0.078 0.000 1.090 284 D CA -0.015 54.039 54.000 0.090 0.000 0.989 284 D CB 2.131 42.983 40.800 0.087 0.000 1.433 284 D HN 0.853 nan 8.370 nan 0.000 0.492 285 S N -0.287 115.453 115.700 0.068 0.000 2.615 285 S HA 0.414 4.885 4.470 0.002 0.000 0.268 285 S C -0.144 174.458 174.600 0.004 0.000 1.146 285 S CA -0.737 57.503 58.200 0.066 0.000 0.818 285 S CB 2.321 65.578 63.200 0.094 0.000 1.111 285 S HN 0.467 nan 8.310 nan 0.000 0.465 286 K N -1.061 119.304 120.400 -0.059 0.000 2.548 286 K HA 0.342 4.664 4.320 0.002 0.000 0.209 286 K C 0.112 176.421 176.600 -0.485 0.000 1.420 286 K CA -0.015 56.078 56.287 -0.324 0.000 0.985 286 K CB 0.222 32.398 32.500 -0.541 0.000 1.249 286 K HN 0.670 nan 8.250 nan 0.000 0.557 287 Y N -0.780 119.578 120.300 0.097 0.000 2.697 287 Y HA 0.400 4.952 4.550 0.002 0.000 0.268 287 Y C 1.465 177.459 175.900 0.157 0.000 1.092 287 Y CA 0.282 58.449 58.100 0.112 0.000 1.304 287 Y CB 0.328 38.849 38.460 0.103 0.000 1.446 287 Y HN 0.087 nan 8.280 nan 0.000 0.491 288 G N -0.922 108.078 108.800 0.333 0.000 3.291 288 G HA2 0.167 4.129 3.960 0.002 0.000 0.173 288 G HA3 0.167 4.129 3.960 0.002 0.000 0.173 288 G C -1.228 173.767 174.900 0.158 0.000 1.099 288 G CA -0.211 45.063 45.100 0.290 0.000 0.794 288 G HN -0.016 nan 8.290 nan 0.000 0.651 289 D N 0.662 121.088 120.400 0.043 0.000 2.845 289 D HA 0.220 4.862 4.640 0.002 0.000 0.235 289 D C 0.518 176.850 176.300 0.052 0.000 1.158 289 D CA -0.339 53.674 54.000 0.023 0.000 0.990 289 D CB -0.071 40.641 40.800 -0.146 0.000 1.094 289 D HN 0.133 nan 8.370 nan 0.000 0.486 290 D N 0.928 121.389 120.400 0.102 0.000 2.263 290 D HA -0.142 4.500 4.640 0.002 0.000 0.208 290 D C 0.310 176.649 176.300 0.065 0.000 0.971 290 D CA 0.533 54.597 54.000 0.108 0.000 0.867 290 D CB -0.034 40.857 40.800 0.152 0.000 0.929 290 D HN 0.402 nan 8.370 nan 0.000 0.492 291 D N -0.235 120.194 120.400 0.048 0.000 2.751 291 D HA -0.180 4.462 4.640 0.002 0.000 0.233 291 D C 0.026 176.319 176.300 -0.011 0.000 1.149 291 D CA 0.362 54.368 54.000 0.009 0.000 0.682 291 D CB -1.363 39.426 40.800 -0.018 0.000 1.068 291 D HN 0.332 nan 8.370 nan 0.000 0.429 292 L N 0.056 121.300 121.223 0.035 0.000 2.468 292 L HA 0.208 4.549 4.340 0.002 0.000 0.254 292 L C 0.974 177.883 176.870 0.066 0.000 1.171 292 L CA -0.639 54.231 54.840 0.050 0.000 0.809 292 L CB 0.394 42.499 42.059 0.077 0.000 1.155 292 L HN -0.192 nan 8.230 nan 0.000 0.473 293 D N 1.349 121.808 120.400 0.098 0.000 2.531 293 D HA 0.185 4.826 4.640 0.002 0.000 0.239 293 D C 0.212 176.571 176.300 0.099 0.000 1.144 293 D CA 0.255 54.327 54.000 0.119 0.000 0.869 293 D CB 0.643 41.511 40.800 0.114 0.000 1.160 293 D HN 0.592 nan 8.370 nan 0.000 0.484 294 A N 2.193 125.077 122.820 0.107 0.000 2.587 294 A HA 0.408 4.730 4.320 0.002 0.000 0.235 294 A C 1.720 179.357 177.584 0.089 0.000 1.044 294 A CA 0.482 52.588 52.037 0.115 0.000 0.754 294 A CB -0.295 18.777 19.000 0.119 0.000 0.968 294 A HN 1.000 nan 8.150 nan 0.000 0.509 295 G N 0.917 109.779 108.800 0.104 0.000 2.196 295 G HA2 -0.118 3.843 3.960 0.002 0.000 0.268 295 G HA3 -0.118 3.843 3.960 0.002 0.000 0.268 295 G C 1.195 176.145 174.900 0.082 0.000 0.975 295 G CA 1.358 46.517 45.100 0.098 0.000 0.648 295 G HN 2.081 nan 8.290 nan 0.000 0.538 296 A N -0.553 122.312 122.820 0.074 0.000 2.066 296 A HA 0.378 4.700 4.320 0.002 0.000 0.218 296 A C 2.218 179.838 177.584 0.060 0.000 1.157 296 A CA 1.913 53.988 52.037 0.063 0.000 0.670 296 A CB -0.155 18.884 19.000 0.064 0.000 0.804 296 A HN 0.521 nan 8.150 nan 0.000 0.453 297 I N -1.495 119.113 120.570 0.063 0.000 3.194 297 I HA 0.142 4.313 4.170 0.002 0.000 0.271 297 I C 0.309 176.458 176.117 0.052 0.000 1.150 297 I CA 0.706 62.035 61.300 0.048 0.000 1.440 297 I CB -0.799 37.221 38.000 0.034 0.000 1.276 297 I HN 0.228 nan 8.210 nan 0.000 0.457 298 E N 2.427 122.668 120.200 0.068 0.000 2.873 298 E HA 0.192 4.543 4.350 0.002 0.000 0.232 298 E C -1.790 174.880 176.600 0.118 0.000 1.123 298 E CA -1.437 55.011 56.400 0.081 0.000 0.809 298 E CB 1.848 31.583 29.700 0.059 0.000 1.366 298 E HN 0.119 nan 8.360 nan 0.000 0.400 299 P HA -0.209 nan 4.420 nan 0.000 0.218 299 P C 1.228 178.688 177.300 0.266 0.000 1.149 299 P CA 0.960 64.197 63.100 0.228 0.000 0.817 299 P CB 0.248 32.108 31.700 0.266 0.000 0.785 300 Y N 1.874 122.151 120.300 -0.040 0.000 2.224 300 Y HA -0.129 4.422 4.550 0.002 0.000 0.289 300 Y C 2.917 178.767 175.900 -0.084 0.000 1.146 300 Y CA 1.293 59.174 58.100 -0.365 0.000 1.182 300 Y CB -0.868 37.309 38.460 -0.471 0.000 0.983 300 Y HN -0.212 nan 8.280 nan 0.000 0.524 301 R N -0.317 120.173 120.500 -0.016 0.000 2.091 301 R HA -0.194 4.147 4.340 0.002 0.000 0.238 301 R C 2.201 178.475 176.300 -0.042 0.000 1.136 301 R CA 1.740 57.796 56.100 -0.073 0.000 0.959 301 R CB -0.688 29.606 30.300 -0.010 0.000 0.856 301 R HN 0.414 nan 8.270 nan 0.000 0.437 302 L N 0.497 121.761 121.223 0.068 0.000 2.046 302 L HA -0.132 4.210 4.340 0.002 0.000 0.208 302 L C 1.990 178.977 176.870 0.195 0.000 1.077 302 L CA 1.699 56.627 54.840 0.147 0.000 0.747 302 L CB -0.743 41.438 42.059 0.203 0.000 0.896 302 L HN 0.280 nan 8.230 nan 0.000 0.432 303 F N -0.460 119.500 119.950 0.016 0.000 2.134 303 F HA -0.184 4.344 4.527 0.002 0.000 0.299 303 F C 2.002 177.746 175.800 -0.094 0.000 1.097 303 F CA 1.693 59.699 58.000 0.011 0.000 1.264 303 F CB -0.325 38.675 39.000 -0.000 0.000 1.001 303 F HN 0.043 nan 8.300 nan 0.000 0.479 304 L N -0.492 120.521 121.223 -0.351 0.000 2.131 304 L HA -0.195 4.146 4.340 0.002 0.000 0.210 304 L C 2.377 179.041 176.870 -0.343 0.000 1.092 304 L CA 0.781 55.346 54.840 -0.457 0.000 0.759 304 L CB -0.816 41.003 42.059 -0.400 0.000 0.903 304 L HN 0.074 nan 8.230 nan 0.000 0.435 305 V N -0.762 118.997 119.914 -0.258 0.000 2.358 305 V HA -0.263 3.859 4.120 0.002 0.000 0.246 305 V C 2.197 178.079 176.094 -0.353 0.000 1.047 305 V CA 1.765 63.891 62.300 -0.289 0.000 1.035 305 V CB -0.491 31.127 31.823 -0.341 0.000 0.658 305 V HN 0.230 nan 8.190 nan 0.000 0.452 306 F N 0.837 120.611 119.950 -0.293 0.000 2.293 306 F HA -0.099 4.429 4.527 0.002 0.000 0.300 306 F C 2.238 177.850 175.800 -0.313 0.000 1.086 306 F CA 1.596 59.440 58.000 -0.260 0.000 1.375 306 F CB -0.565 38.284 39.000 -0.253 0.000 1.045 306 F HN 0.249 nan 8.300 nan 0.000 0.516 307 N N 0.217 118.708 118.700 -0.347 0.000 2.223 307 N HA -0.176 4.566 4.740 0.002 0.000 0.185 307 N C 1.717 177.110 175.510 -0.195 0.000 1.016 307 N CA 1.387 54.209 53.050 -0.379 0.000 0.863 307 N CB -0.056 38.105 38.487 -0.542 0.000 0.983 307 N HN 0.078 nan 8.380 nan 0.000 0.429 308 E N 0.312 120.411 120.200 -0.169 0.000 2.072 308 E HA -0.053 4.298 4.350 0.002 0.000 0.190 308 E C 2.125 178.691 176.600 -0.057 0.000 0.982 308 E CA 0.538 56.876 56.400 -0.104 0.000 0.803 308 E CB -0.364 29.286 29.700 -0.082 0.000 0.755 308 E HN 0.456 nan 8.360 nan 0.000 0.453 309 L N 0.450 121.670 121.223 -0.006 0.000 2.046 309 L HA -0.157 4.185 4.340 0.002 0.000 0.208 309 L C 2.549 179.470 176.870 0.085 0.000 1.077 309 L CA 0.847 55.764 54.840 0.129 0.000 0.747 309 L CB -0.598 41.572 42.059 0.184 0.000 0.896 309 L HN -0.016 nan 8.230 nan 0.000 0.432 310 V N 0.165 120.131 119.914 0.087 0.000 2.358 310 V HA -0.313 3.808 4.120 0.002 0.000 0.246 310 V C 2.198 178.271 176.094 -0.034 0.000 1.047 310 V CA 2.139 64.476 62.300 0.062 0.000 1.035 310 V CB -0.520 31.309 31.823 0.009 0.000 0.658 310 V HN 0.521 nan 8.190 nan 0.000 0.452 311 D N 0.316 120.671 120.400 -0.074 0.000 2.123 311 D HA -0.182 4.460 4.640 0.002 0.000 0.196 311 D C 2.061 178.280 176.300 -0.135 0.000 0.992 311 D CA 1.619 55.563 54.000 -0.093 0.000 0.833 311 D CB -0.105 40.639 40.800 -0.094 0.000 0.954 311 D HN 0.395 nan 8.370 nan 0.000 0.455 312 A N 0.258 122.946 122.820 -0.220 0.000 1.897 312 A HA -0.136 4.185 4.320 0.002 0.000 0.215 312 A C 2.157 179.520 177.584 -0.369 0.000 1.181 312 A CA 1.510 53.313 52.037 -0.391 0.000 0.620 312 A CB -0.831 17.715 19.000 -0.756 0.000 0.821 312 A HN 0.404 nan 8.150 nan 0.000 0.443 313 E N -0.193 119.841 120.200 -0.275 0.000 2.267 313 E HA -0.142 4.210 4.350 0.002 0.000 0.197 313 E C 1.853 178.434 176.600 -0.030 0.000 0.998 313 E CA 0.971 57.325 56.400 -0.077 0.000 0.830 313 E CB -0.160 29.599 29.700 0.099 0.000 0.751 313 E HN 0.584 nan 8.360 nan 0.000 0.491 314 A N 1.721 124.507 122.820 -0.057 0.000 1.862 314 A HA -0.036 4.285 4.320 0.002 0.000 0.211 314 A C 1.578 179.137 177.584 -0.041 0.000 1.220 314 A CA 0.572 52.588 52.037 -0.034 0.000 0.616 314 A CB -0.211 18.766 19.000 -0.038 0.000 0.878 314 A HN 0.243 nan 8.150 nan 0.000 0.453 315 R N 1.007 121.467 120.500 -0.067 0.000 4.860 315 R HA 0.217 4.559 4.340 0.002 0.000 0.191 315 R C 0.489 176.758 176.300 -0.053 0.000 1.936 315 R CA 0.289 56.355 56.100 -0.057 0.000 1.609 315 R CB -1.645 28.616 30.300 -0.066 0.000 1.392 315 R HN 0.506 nan 8.270 nan 0.000 0.844 316 G N 1.137 109.920 108.800 -0.029 0.000 2.072 316 G HA2 -0.240 3.721 3.960 0.002 0.000 0.242 316 G HA3 -0.240 3.721 3.960 0.002 0.000 0.242 316 G C 0.158 175.057 174.900 -0.001 0.000 0.694 316 G CA 0.135 45.234 45.100 -0.002 0.000 1.084 316 G HN 0.390 nan 8.290 nan 0.000 0.350 317 V N 3.510 123.412 119.914 -0.019 0.000 2.224 317 V HA 0.065 4.186 4.120 0.002 0.000 0.289 317 V C 1.848 178.019 176.094 0.130 0.000 1.518 317 V CA 0.260 62.567 62.300 0.013 0.000 1.533 317 V CB -0.059 31.706 31.823 -0.097 0.000 1.460 317 V HN 0.833 nan 8.190 nan 0.000 0.515 318 K N 2.118 122.583 120.400 0.109 0.000 2.127 318 K HA -0.261 4.061 4.320 0.002 0.000 0.222 318 K C 1.420 178.129 176.600 0.183 0.000 1.034 318 K CA 2.003 58.369 56.287 0.131 0.000 0.955 318 K CB -0.411 32.141 32.500 0.087 0.000 0.786 318 K HN 0.681 nan 8.250 nan 0.000 0.465 319 G N 0.922 109.828 108.800 0.178 0.000 3.064 319 G HA2 0.336 4.298 3.960 0.002 0.000 0.286 319 G HA3 0.336 4.298 3.960 0.002 0.000 0.286 319 G C -1.197 173.884 174.900 0.301 0.000 0.834 319 G CA -0.405 44.810 45.100 0.191 0.000 1.856 319 G HN 0.206 nan 8.290 nan 0.000 0.559 320 F N 1.925 121.978 119.950 0.172 0.000 2.991 320 F HA 0.455 4.983 4.527 0.002 0.000 0.355 320 F C -1.237 174.710 175.800 0.245 0.000 1.262 320 F CA -1.000 57.100 58.000 0.166 0.000 1.127 320 F CB 1.390 40.455 39.000 0.108 0.000 1.447 320 F HN 0.310 nan 8.300 nan 0.000 0.584 321 H N 5.433 124.280 119.070 -0.372 0.000 2.733 321 H HA 0.287 4.844 4.556 0.002 0.000 0.230 321 H C -2.486 172.593 175.328 -0.415 0.000 1.402 321 H CA -1.011 54.866 56.048 -0.284 0.000 1.464 321 H CB 0.666 30.380 29.762 -0.079 0.000 1.877 321 H HN 0.355 nan 8.280 nan 0.000 0.593 322 P HA 0.198 nan 4.420 nan 0.000 0.269 322 P C -0.306 176.635 177.300 -0.599 0.000 1.209 322 P CA -0.381 62.358 63.100 -0.602 0.000 0.776 322 P CB 1.111 32.441 31.700 -0.617 0.000 0.876 323 A N 3.494 126.032 122.820 -0.471 0.000 2.310 323 A HA 0.270 4.592 4.320 0.002 0.000 0.300 323 A C 0.114 177.553 177.584 -0.241 0.000 1.269 323 A CA -0.459 51.394 52.037 -0.307 0.000 0.909 323 A CB -0.428 18.477 19.000 -0.157 0.000 1.144 323 A HN 0.548 nan 8.150 nan 0.000 0.540 324 H N 2.617 121.730 119.070 0.073 0.000 2.527 324 H HA 0.579 5.137 4.556 0.002 0.000 0.321 324 H C -0.209 175.256 175.328 0.227 0.000 1.087 324 H CA 0.034 56.229 56.048 0.245 0.000 1.337 324 H CB 1.099 31.054 29.762 0.321 0.000 1.440 324 H HN 0.678 nan 8.280 nan 0.000 0.490 325 M N 2.753 122.616 119.600 0.439 0.000 2.531 325 M HA 0.409 4.890 4.480 0.002 0.000 0.286 325 M C -0.543 175.940 176.300 0.305 0.000 1.232 325 M CA -0.517 54.962 55.300 0.298 0.000 0.877 325 M CB 2.823 35.575 32.600 0.253 0.000 1.726 325 M HN 0.288 nan 8.290 nan 0.000 0.463 326 I N 1.398 122.055 120.570 0.144 0.000 2.315 326 I HA 0.248 4.419 4.170 0.002 0.000 0.291 326 I C -0.672 175.394 176.117 -0.085 0.000 1.006 326 I CA -0.157 61.204 61.300 0.101 0.000 1.265 326 I CB 0.938 38.976 38.000 0.063 0.000 1.387 326 I HN 0.573 nan 8.210 nan 0.000 0.475 327 D N 7.176 127.513 120.400 -0.106 0.000 2.432 327 D HA 0.325 4.966 4.640 0.002 0.000 0.265 327 D C -0.658 175.607 176.300 -0.059 0.000 1.160 327 D CA -0.171 53.727 54.000 -0.170 0.000 0.911 327 D CB 0.620 41.143 40.800 -0.462 0.000 1.052 327 D HN 0.482 nan 8.370 nan 0.000 0.508 328 Q N 1.047 120.801 119.800 -0.077 0.000 2.496 328 Q HA 0.638 4.979 4.340 0.002 0.000 0.286 328 Q C -0.918 174.905 176.000 -0.294 0.000 1.103 328 Q CA -1.112 54.598 55.803 -0.154 0.000 0.813 328 Q CB 2.119 30.768 28.738 -0.147 0.000 1.444 328 Q HN -0.071 nan 8.270 nan 0.000 0.443 329 K N 0.550 120.696 120.400 -0.423 0.000 2.443 329 K HA 0.441 4.762 4.320 0.002 0.000 0.252 329 K C -1.824 174.452 176.600 -0.540 0.000 0.933 329 K CA -0.546 55.523 56.287 -0.364 0.000 0.792 329 K CB 1.486 33.938 32.500 -0.080 0.000 1.185 329 K HN 0.466 nan 8.250 nan 0.000 0.425 330 H N 1.264 120.367 119.070 0.055 0.000 2.685 330 H HA 0.347 4.905 4.556 0.003 0.000 0.307 330 H C 0.024 175.396 175.328 0.073 0.000 1.017 330 H CA -0.675 55.405 56.048 0.053 0.000 1.237 330 H CB 0.927 30.705 29.762 0.028 0.000 1.409 330 H HN 0.491 nan 8.280 nan 0.000 0.488 331 N N 1.858 120.647 118.700 0.149 0.000 2.388 331 N HA -0.041 4.700 4.740 0.002 0.000 0.176 331 N C 0.988 176.601 175.510 0.172 0.000 1.062 331 N CA 0.707 53.855 53.050 0.164 0.000 0.895 331 N CB 0.962 39.546 38.487 0.162 0.000 1.018 331 N HN 0.494 nan 8.380 nan 0.000 0.456 332 V N -2.199 117.796 119.914 0.137 0.000 3.111 332 V HA 0.445 4.567 4.120 0.002 0.000 0.343 332 V C 0.029 176.172 176.094 0.081 0.000 1.417 332 V CA -0.218 62.139 62.300 0.095 0.000 1.142 332 V CB -0.168 31.690 31.823 0.060 0.000 1.114 332 V HN 0.153 nan 8.190 nan 0.000 0.520 333 T N -3.724 110.890 114.554 0.100 0.000 2.841 333 T HA 0.449 4.800 4.350 0.002 0.000 0.296 333 T C -1.165 173.570 174.700 0.058 0.000 1.166 333 T CA -0.322 61.821 62.100 0.070 0.000 1.007 333 T CB 2.071 70.974 68.868 0.059 0.000 1.253 333 T HN 0.166 nan 8.240 nan 0.000 0.511 334 D N 1.442 121.860 120.400 0.030 0.000 2.358 334 D HA 0.212 4.853 4.640 0.002 0.000 0.258 334 D C -1.480 174.762 176.300 -0.097 0.000 1.223 334 D CA -1.788 52.223 54.000 0.019 0.000 0.886 334 D CB 1.364 42.204 40.800 0.066 0.000 1.120 334 D HN 0.137 nan 8.370 nan 0.000 0.482 335 P HA -0.156 nan 4.420 nan 0.000 0.217 335 P C 1.598 178.649 177.300 -0.416 0.000 1.151 335 P CA 1.082 63.995 63.100 -0.312 0.000 0.849 335 P CB 0.240 31.888 31.700 -0.086 0.000 0.787 336 I N -0.613 119.780 120.570 -0.295 0.000 2.252 336 I HA -0.222 3.949 4.170 0.002 0.000 0.245 336 I C 2.261 178.082 176.117 -0.493 0.000 1.102 336 I CA 1.493 62.555 61.300 -0.397 0.000 1.385 336 I CB -0.693 37.026 38.000 -0.470 0.000 1.064 336 I HN 0.024 nan 8.210 nan 0.000 0.414 337 E N 0.587 120.493 120.200 -0.491 0.000 2.077 337 E HA -0.162 4.189 4.350 0.002 0.000 0.193 337 E C 2.356 178.809 176.600 -0.246 0.000 0.989 337 E CA 1.515 57.694 56.400 -0.369 0.000 0.800 337 E CB -0.132 29.442 29.700 -0.210 0.000 0.746 337 E HN 0.367 nan 8.360 nan 0.000 0.452 338 S N 1.191 116.734 115.700 -0.262 0.000 2.356 338 S HA -0.098 4.373 4.470 0.002 0.000 0.223 338 S C 2.078 176.561 174.600 -0.196 0.000 1.032 338 S CA 0.772 58.851 58.200 -0.201 0.000 1.005 338 S CB -0.196 62.872 63.200 -0.221 0.000 0.867 338 S HN 0.170 nan 8.310 nan 0.000 0.449 339 L N 0.877 121.906 121.223 -0.323 0.000 2.083 339 L HA -0.103 4.238 4.340 0.002 0.000 0.209 339 L C 2.168 178.958 176.870 -0.133 0.000 1.083 339 L CA 1.001 55.730 54.840 -0.185 0.000 0.752 339 L CB -0.507 41.423 42.059 -0.215 0.000 0.899 339 L HN 0.314 nan 8.230 nan 0.000 0.433 340 I N -0.115 120.350 120.570 -0.175 0.000 2.142 340 I HA -0.303 3.868 4.170 0.002 0.000 0.240 340 I C 2.108 178.174 176.117 -0.084 0.000 1.078 340 I CA 1.299 62.518 61.300 -0.134 0.000 1.343 340 I CB -0.327 37.568 38.000 -0.176 0.000 1.046 340 I HN 0.323 nan 8.210 nan 0.000 0.405 341 N N 0.393 119.045 118.700 -0.081 0.000 2.309 341 N HA -0.106 4.635 4.740 0.002 0.000 0.182 341 N C 1.938 177.432 175.510 -0.028 0.000 1.018 341 N CA 1.061 54.084 53.050 -0.046 0.000 0.876 341 N CB -0.184 38.281 38.487 -0.036 0.000 0.972 341 N HN 0.204 nan 8.380 nan 0.000 0.434 342 S N 0.370 116.058 115.700 -0.021 0.000 2.371 342 S HA 0.027 4.498 4.470 0.002 0.000 0.224 342 S C 2.046 176.636 174.600 -0.016 0.000 1.029 342 S CA 0.900 59.105 58.200 0.007 0.000 0.978 342 S CB -0.197 63.033 63.200 0.049 0.000 0.833 342 S HN 0.478 nan 8.310 nan 0.000 0.466 343 A N 2.185 124.992 122.820 -0.022 0.000 1.930 343 A HA -0.116 4.206 4.320 0.002 0.000 0.217 343 A C 1.859 179.427 177.584 -0.028 0.000 1.175 343 A CA 1.448 53.474 52.037 -0.017 0.000 0.627 343 A CB -0.760 18.236 19.000 -0.006 0.000 0.815 343 A HN 0.594 nan 8.150 nan 0.000 0.443 344 N N -0.871 117.809 118.700 -0.033 0.000 2.106 344 N HA -0.184 4.558 4.740 0.002 0.000 0.188 344 N C 1.839 177.309 175.510 -0.067 0.000 1.029 344 N CA 1.259 54.285 53.050 -0.040 0.000 0.848 344 N CB -0.133 38.333 38.487 -0.034 0.000 1.007 344 N HN 0.501 nan 8.380 nan 0.000 0.423 345 E N 1.389 121.554 120.200 -0.058 0.000 2.160 345 E HA -0.092 4.260 4.350 0.002 0.000 0.195 345 E C 1.702 178.227 176.600 -0.124 0.000 0.991 345 E CA 0.927 57.290 56.400 -0.061 0.000 0.810 345 E CB -0.114 29.576 29.700 -0.017 0.000 0.742 345 E HN 0.366 nan 8.360 nan 0.000 0.466 346 I N -0.212 120.258 120.570 -0.167 0.000 2.252 346 I HA -0.213 3.958 4.170 0.002 0.000 0.245 346 I C 2.469 178.279 176.117 -0.511 0.000 1.102 346 I CA 0.954 62.062 61.300 -0.320 0.000 1.385 346 I CB -0.195 37.607 38.000 -0.330 0.000 1.064 346 I HN 0.039 nan 8.210 nan 0.000 0.414 347 R N 0.155 120.470 120.500 -0.310 0.000 2.148 347 R HA -0.106 4.235 4.340 0.002 0.000 0.223 347 R C 2.404 178.515 176.300 -0.315 0.000 1.088 347 R CA 0.757 56.662 56.100 -0.325 0.000 0.985 347 R CB -0.212 30.033 30.300 -0.092 0.000 0.880 347 R HN 0.305 nan 8.270 nan 0.000 0.451 348 R N 0.577 120.934 120.500 -0.239 0.000 2.073 348 R HA -0.108 4.234 4.340 0.002 0.000 0.234 348 R C 2.080 178.255 176.300 -0.209 0.000 1.134 348 R CA 1.626 57.616 56.100 -0.183 0.000 0.952 348 R CB -0.201 30.029 30.300 -0.117 0.000 0.850 348 R HN 0.180 nan 8.270 nan 0.000 0.433 349 A N -0.073 122.594 122.820 -0.255 0.000 1.930 349 A HA -0.203 4.119 4.320 0.002 0.000 0.217 349 A C 1.970 179.267 177.584 -0.477 0.000 1.175 349 A CA 1.206 53.145 52.037 -0.164 0.000 0.627 349 A CB -0.767 18.200 19.000 -0.055 0.000 0.815 349 A HN 0.622 nan 8.150 nan 0.000 0.443 350 Y N 0.757 120.325 120.300 -1.220 0.000 2.163 350 Y HA -0.057 4.494 4.550 0.002 0.000 0.288 350 Y C 2.591 178.147 175.900 -0.574 0.000 1.136 350 Y CA 1.150 58.473 58.100 -1.294 0.000 1.147 350 Y CB -0.743 36.640 38.460 -1.795 0.000 0.987 350 Y HN 0.283 nan 8.280 nan 0.000 0.509 351 A N 0.285 122.754 122.820 -0.585 0.000 1.933 351 A HA -0.242 4.079 4.320 0.002 0.000 0.218 351 A C 2.108 179.519 177.584 -0.288 0.000 1.175 351 A CA 1.953 53.712 52.037 -0.463 0.000 0.628 351 A CB -0.739 18.102 19.000 -0.266 0.000 0.814 351 A HN 0.691 nan 8.150 nan 0.000 0.444 352 Q N -0.706 119.012 119.800 -0.137 0.000 2.119 352 Q HA -0.026 4.315 4.340 0.002 0.000 0.201 352 Q C 2.360 178.500 176.000 0.233 0.000 0.972 352 Q CA 1.210 57.048 55.803 0.057 0.000 0.847 352 Q CB -0.371 28.451 28.738 0.139 0.000 0.903 352 Q HN 0.681 nan 8.270 nan 0.000 0.433 353 A N 0.841 123.730 122.820 0.116 0.000 1.972 353 A HA -0.127 4.195 4.320 0.002 0.000 0.219 353 A C 1.992 179.509 177.584 -0.112 0.000 1.169 353 A CA 0.960 52.967 52.037 -0.049 0.000 0.635 353 A CB -0.525 18.338 19.000 -0.227 0.000 0.810 353 A HN 0.292 nan 8.150 nan 0.000 0.446 354 L N -0.672 120.401 121.223 -0.249 0.000 2.291 354 L HA -0.062 4.280 4.340 0.002 0.000 0.214 354 L C 1.980 178.775 176.870 -0.126 0.000 1.120 354 L CA 0.510 55.204 54.840 -0.244 0.000 0.799 354 L CB -0.335 41.484 42.059 -0.399 0.000 0.925 354 L HN 0.364 nan 8.230 nan 0.000 0.446 355 L N -0.698 120.477 121.223 -0.080 0.000 2.552 355 L HA 0.016 4.358 4.340 0.002 0.000 0.227 355 L C 0.697 177.573 176.870 0.010 0.000 1.146 355 L CA -0.249 54.568 54.840 -0.040 0.000 0.858 355 L CB -0.114 41.921 42.059 -0.041 0.000 0.969 355 L HN -0.032 nan 8.230 nan 0.000 0.451 356 V N 1.116 121.056 119.914 0.044 0.000 2.529 356 V HA -0.091 4.031 4.120 0.002 0.000 0.292 356 V C 0.463 176.575 176.094 0.031 0.000 1.028 356 V CA -0.047 62.295 62.300 0.071 0.000 1.074 356 V CB 0.811 32.685 31.823 0.085 0.000 0.958 356 V HN 0.132 nan 8.190 nan 0.000 0.481 357 D N 5.694 126.119 120.400 0.041 0.000 2.416 357 D HA 0.067 4.709 4.640 0.002 0.000 0.240 357 D C 1.408 177.719 176.300 0.019 0.000 1.250 357 D CA -0.261 53.752 54.000 0.022 0.000 0.967 357 D CB 0.479 41.297 40.800 0.031 0.000 1.059 357 D HN 0.345 nan 8.370 nan 0.000 0.512 358 R N 2.921 123.421 120.500 0.000 0.000 2.103 358 R HA -0.161 4.181 4.340 0.002 0.000 0.242 358 R C 1.812 178.099 176.300 -0.022 0.000 1.142 358 R CA 1.394 57.488 56.100 -0.009 0.000 0.960 358 R CB -0.956 29.332 30.300 -0.021 0.000 0.858 358 R HN 0.501 nan 8.270 nan 0.000 0.439 359 A N 1.182 123.982 122.820 -0.033 0.000 1.902 359 A HA -0.040 4.281 4.320 0.002 0.000 0.217 359 A C 2.433 179.961 177.584 -0.093 0.000 1.181 359 A CA 1.804 53.808 52.037 -0.055 0.000 0.623 359 A CB -0.580 18.388 19.000 -0.052 0.000 0.818 359 A HN 0.355 nan 8.150 nan 0.000 0.443 360 A N -0.495 122.274 122.820 -0.085 0.000 1.902 360 A HA -0.037 4.284 4.320 0.002 0.000 0.217 360 A C 2.140 179.624 177.584 -0.166 0.000 1.181 360 A CA 1.742 53.679 52.037 -0.166 0.000 0.623 360 A CB -0.645 18.342 19.000 -0.022 0.000 0.818 360 A HN 0.675 nan 8.150 nan 0.000 0.443 361 L N -0.110 121.124 121.223 0.019 0.000 2.017 361 L HA -0.123 4.219 4.340 0.002 0.000 0.208 361 L C 2.616 179.507 176.870 0.035 0.000 1.073 361 L CA 2.629 57.531 54.840 0.104 0.000 0.745 361 L CB -0.820 41.288 42.059 0.082 0.000 0.894 361 L HN 0.356 nan 8.230 nan 0.000 0.432 362 S N -0.645 115.041 115.700 -0.023 0.000 2.383 362 S HA -0.154 4.318 4.470 0.002 0.000 0.229 362 S C 2.051 176.615 174.600 -0.060 0.000 1.030 362 S CA 1.354 59.534 58.200 -0.033 0.000 1.002 362 S CB -0.912 62.262 63.200 -0.044 0.000 0.829 362 S HN 0.680 nan 8.310 nan 0.000 0.467 363 G N -0.363 108.348 108.800 -0.148 0.000 2.433 363 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 363 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 363 G C 1.157 175.967 174.900 -0.149 0.000 1.186 363 G CA 1.007 45.981 45.100 -0.210 0.000 0.779 363 G HN 0.594 nan 8.290 nan 0.000 0.543 364 Y N 1.085 121.385 120.300 0.000 0.000 2.274 364 Y HA -0.072 4.480 4.550 0.003 0.000 0.290 364 Y C 3.126 179.027 175.900 0.001 0.000 1.145 364 Y CA 1.178 59.279 58.100 0.002 0.000 1.203 364 Y CB -0.573 37.890 38.460 0.006 0.000 0.984 364 Y HN 0.301 nan 8.280 nan 0.000 0.533 365 Q N -0.203 119.677 119.800 0.134 0.000 2.046 365 Q HA -0.171 4.170 4.340 0.002 0.000 0.200 365 Q C 2.032 178.060 176.000 0.047 0.000 0.975 365 Q CA 1.330 57.178 55.803 0.075 0.000 0.836 365 Q CB -0.125 28.640 28.738 0.045 0.000 0.896 365 Q HN 0.393 nan 8.270 nan 0.000 0.428 366 E N 0.958 121.173 120.200 0.025 0.000 2.110 366 E HA -0.153 4.198 4.350 0.002 0.000 0.193 366 E C 1.355 177.969 176.600 0.023 0.000 0.988 366 E CA 0.971 57.378 56.400 0.011 0.000 0.804 366 E CB -0.111 29.583 29.700 -0.010 0.000 0.745 366 E HN 0.357 nan 8.360 nan 0.000 0.458 367 D N 0.502 120.926 120.400 0.041 0.000 2.347 367 D HA -0.043 4.599 4.640 0.002 0.000 0.215 367 D C 0.048 176.385 176.300 0.062 0.000 0.976 367 D CA 0.134 54.167 54.000 0.055 0.000 0.884 367 D CB -0.030 40.822 40.800 0.087 0.000 0.915 367 D HN 0.079 nan 8.370 nan 0.000 0.526 368 N N 1.572 120.310 118.700 0.064 0.000 2.754 368 N HA -0.174 4.568 4.740 0.002 0.000 0.248 368 N C -0.671 174.872 175.510 0.055 0.000 1.093 368 N CA 0.537 53.618 53.050 0.051 0.000 0.699 368 N CB -1.074 37.432 38.487 0.033 0.000 1.016 368 N HN 0.256 nan 8.380 nan 0.000 0.552 369 D N 0.314 120.768 120.400 0.089 0.000 2.563 369 D HA 0.472 5.114 4.640 0.002 0.000 0.222 369 D C 1.252 177.553 176.300 0.002 0.000 1.145 369 D CA 0.229 54.263 54.000 0.057 0.000 1.001 369 D CB 0.281 41.162 40.800 0.136 0.000 1.049 369 D HN 0.335 nan 8.370 nan 0.000 0.515 370 A N 3.336 126.155 122.820 -0.002 0.000 1.917 370 A HA -0.204 4.117 4.320 0.002 0.000 0.219 370 A C 2.079 179.633 177.584 -0.049 0.000 1.182 370 A CA 1.135 53.165 52.037 -0.011 0.000 0.633 370 A CB -0.532 18.466 19.000 -0.004 0.000 0.819 370 A HN 0.594 nan 8.150 nan 0.000 0.448 371 L N -1.446 119.733 121.223 -0.074 0.000 2.017 371 L HA -0.170 4.172 4.340 0.002 0.000 0.208 371 L C 2.431 179.194 176.870 -0.178 0.000 1.073 371 L CA 1.866 56.647 54.840 -0.100 0.000 0.745 371 L CB -0.214 41.792 42.059 -0.089 0.000 0.894 371 L HN 0.286 nan 8.230 nan 0.000 0.432 372 M N -0.736 118.669 119.600 -0.325 0.000 2.319 372 M HA -0.029 4.452 4.480 0.002 0.000 0.265 372 M C 2.378 178.341 176.300 -0.562 0.000 1.068 372 M CA 1.404 56.319 55.300 -0.643 0.000 1.118 372 M CB -1.404 30.390 32.600 -1.345 0.000 1.395 372 M HN 0.467 nan 8.290 nan 0.000 0.435 373 A N -0.681 121.974 122.820 -0.274 0.000 1.873 373 A HA -0.146 4.175 4.320 0.002 0.000 0.215 373 A C 2.381 179.976 177.584 0.018 0.000 1.186 373 A CA 2.312 54.350 52.037 0.002 0.000 0.616 373 A CB -1.117 17.928 19.000 0.075 0.000 0.823 373 A HN 0.418 nan 8.150 nan 0.000 0.442 374 T N -1.035 113.514 114.554 -0.008 0.000 2.821 374 T HA -0.113 4.238 4.350 0.002 0.000 0.267 374 T C 1.913 176.633 174.700 0.033 0.000 1.046 374 T CA 1.780 63.904 62.100 0.039 0.000 1.139 374 T CB -0.216 68.670 68.868 0.030 0.000 0.871 374 T HN 0.576 nan 8.240 nan 0.000 0.454 375 E N 0.473 120.652 120.200 -0.036 0.000 2.150 375 E HA -0.067 4.285 4.350 0.002 0.000 0.193 375 E C 2.140 178.742 176.600 0.003 0.000 0.985 375 E CA 1.482 57.858 56.400 -0.039 0.000 0.814 375 E CB -0.637 29.006 29.700 -0.096 0.000 0.752 375 E HN 0.396 nan 8.360 nan 0.000 0.466 376 T N 0.732 115.299 114.554 0.023 0.000 2.788 376 T HA -0.081 4.270 4.350 0.002 0.000 0.268 376 T C 1.722 176.500 174.700 0.130 0.000 1.044 376 T CA 1.273 63.432 62.100 0.099 0.000 1.139 376 T CB -0.165 68.816 68.868 0.187 0.000 0.867 376 T HN 0.148 nan 8.240 nan 0.000 0.454 377 L N 0.241 121.562 121.223 0.165 0.000 2.072 377 L HA -0.013 4.329 4.340 0.002 0.000 0.205 377 L C 2.721 179.724 176.870 0.222 0.000 1.079 377 L CA 0.881 55.891 54.840 0.283 0.000 0.752 377 L CB -0.373 41.900 42.059 0.357 0.000 0.906 377 L HN 0.041 nan 8.230 nan 0.000 0.436 378 K N 0.499 120.982 120.400 0.138 0.000 2.147 378 K HA -0.121 4.200 4.320 0.002 0.000 0.205 378 K C 2.135 178.739 176.600 0.006 0.000 1.049 378 K CA 1.156 57.477 56.287 0.058 0.000 0.936 378 K CB -0.254 32.242 32.500 -0.007 0.000 0.722 378 K HN 0.306 nan 8.250 nan 0.000 0.446 379 R N 0.138 120.646 120.500 0.013 0.000 2.120 379 R HA -0.070 4.271 4.340 0.002 0.000 0.234 379 R C 2.260 178.542 176.300 -0.031 0.000 1.123 379 R CA 1.280 57.371 56.100 -0.015 0.000 0.975 379 R CB -0.230 30.073 30.300 0.005 0.000 0.866 379 R HN 0.157 nan 8.270 nan 0.000 0.446 380 A N 0.124 122.950 122.820 0.009 0.000 1.874 380 A HA -0.169 4.153 4.320 0.002 0.000 0.214 380 A C 1.933 179.441 177.584 -0.127 0.000 1.189 380 A CA 0.830 52.870 52.037 0.005 0.000 0.615 380 A CB -0.697 18.401 19.000 0.164 0.000 0.830 380 A HN 0.406 nan 8.150 nan 0.000 0.443 381 Y N 0.898 120.923 120.300 -0.458 0.000 2.224 381 Y HA -0.167 4.384 4.550 0.003 0.000 0.289 381 Y C 2.348 178.035 175.900 -0.354 0.000 1.146 381 Y CA 1.891 59.565 58.100 -0.709 0.000 1.182 381 Y CB -0.220 37.668 38.460 -0.954 0.000 0.983 381 Y HN 0.234 nan 8.280 nan 0.000 0.524 382 R N -0.386 119.896 120.500 -0.364 0.000 2.189 382 R HA -0.017 4.324 4.340 0.002 0.000 0.218 382 R C 0.428 176.540 176.300 -0.313 0.000 1.074 382 R CA 0.938 56.819 56.100 -0.364 0.000 0.991 382 R CB -0.542 29.645 30.300 -0.189 0.000 0.883 382 R HN 0.160 nan 8.270 nan 0.000 0.457 383 T N 1.786 116.185 114.554 -0.258 0.000 2.853 383 T HA -0.049 4.302 4.350 0.002 0.000 0.298 383 T C -0.103 174.464 174.700 -0.221 0.000 0.978 383 T CA 0.031 62.010 62.100 -0.201 0.000 1.152 383 T CB 0.753 69.528 68.868 -0.155 0.000 0.914 383 T HN 0.003 nan 8.240 nan 0.000 0.539 384 D N 3.489 123.779 120.400 -0.183 0.000 2.374 384 D HA 0.081 4.722 4.640 0.002 0.000 0.240 384 D C 1.109 177.325 176.300 -0.141 0.000 1.229 384 D CA -0.662 53.239 54.000 -0.165 0.000 0.895 384 D CB 0.405 41.126 40.800 -0.132 0.000 1.046 384 D HN 0.363 nan 8.370 nan 0.000 0.498 385 V N 1.695 121.523 119.914 -0.144 0.000 3.577 385 V HA 0.121 4.242 4.120 0.002 0.000 0.294 385 V C 1.678 177.720 176.094 -0.087 0.000 1.317 385 V CA 0.039 62.265 62.300 -0.125 0.000 1.169 385 V CB 0.075 31.816 31.823 -0.136 0.000 1.011 385 V HN 0.262 nan 8.190 nan 0.000 0.426 386 E N 2.605 122.759 120.200 -0.076 0.000 2.097 386 E HA -0.125 4.226 4.350 0.002 0.000 0.196 386 E C -0.166 176.431 176.600 -0.005 0.000 1.000 386 E CA 2.369 58.743 56.400 -0.044 0.000 0.804 386 E CB -1.468 28.206 29.700 -0.044 0.000 0.740 386 E HN 0.514 nan 8.360 nan 0.000 0.454 387 P HA -0.109 nan 4.420 nan 0.000 0.216 387 P C 1.242 178.655 177.300 0.188 0.000 1.150 387 P CA 1.289 64.445 63.100 0.092 0.000 0.837 387 P CB -0.029 31.702 31.700 0.052 0.000 0.786 388 I N -1.853 118.765 120.570 0.081 0.000 2.252 388 I HA -0.204 3.968 4.170 0.002 0.000 0.245 388 I C 1.910 178.082 176.117 0.092 0.000 1.102 388 I CA 1.094 62.468 61.300 0.122 0.000 1.385 388 I CB -0.615 37.377 38.000 -0.013 0.000 1.064 388 I HN -0.098 nan 8.210 nan 0.000 0.414 389 L N 0.877 122.119 121.223 0.032 0.000 2.017 389 L HA -0.167 4.175 4.340 0.002 0.000 0.208 389 L C 2.706 179.595 176.870 0.032 0.000 1.073 389 L CA 2.187 57.038 54.840 0.018 0.000 0.745 389 L CB -1.308 40.743 42.059 -0.013 0.000 0.894 389 L HN 0.195 nan 8.230 nan 0.000 0.432 390 A N -0.957 121.885 122.820 0.036 0.000 1.898 390 A HA -0.209 4.112 4.320 0.002 0.000 0.216 390 A C 2.317 179.914 177.584 0.022 0.000 1.181 390 A CA 1.615 53.668 52.037 0.028 0.000 0.620 390 A CB -0.486 18.530 19.000 0.026 0.000 0.819 390 A HN 0.387 nan 8.150 nan 0.000 0.442 391 E N 0.374 120.597 120.200 0.039 0.000 2.106 391 E HA -0.009 4.343 4.350 0.002 0.000 0.192 391 E C 1.947 178.539 176.600 -0.013 0.000 0.984 391 E CA 1.419 57.797 56.400 -0.038 0.000 0.806 391 E CB -0.458 29.160 29.700 -0.137 0.000 0.750 391 E HN 0.447 nan 8.360 nan 0.000 0.458 392 A N 0.862 123.707 122.820 0.040 0.000 1.877 392 A HA -0.179 4.143 4.320 0.002 0.000 0.216 392 A C 2.237 179.844 177.584 0.039 0.000 1.186 392 A CA 1.669 53.733 52.037 0.045 0.000 0.620 392 A CB -0.456 18.580 19.000 0.060 0.000 0.822 392 A HN 0.214 nan 8.150 nan 0.000 0.443 393 R N -1.066 119.456 120.500 0.036 0.000 2.073 393 R HA -0.100 4.242 4.340 0.002 0.000 0.234 393 R C 2.564 178.877 176.300 0.023 0.000 1.134 393 R CA 1.404 57.525 56.100 0.036 0.000 0.952 393 R CB -0.370 29.947 30.300 0.028 0.000 0.850 393 R HN 0.557 nan 8.270 nan 0.000 0.433 394 R N 1.696 122.199 120.500 0.004 0.000 2.094 394 R HA -0.177 4.164 4.340 0.002 0.000 0.239 394 R C 2.171 178.465 176.300 -0.010 0.000 1.137 394 R CA 2.113 58.206 56.100 -0.011 0.000 0.943 394 R CB -0.172 30.107 30.300 -0.035 0.000 0.850 394 R HN 0.226 nan 8.270 nan 0.000 0.433 395 R N 0.120 120.610 120.500 -0.017 0.000 2.323 395 R HA -0.003 4.338 4.340 0.002 0.000 0.198 395 R C 0.670 176.980 176.300 0.017 0.000 0.988 395 R CA 1.446 57.539 56.100 -0.011 0.000 1.041 395 R CB 0.006 30.290 30.300 -0.027 0.000 0.926 395 R HN 0.257 nan 8.270 nan 0.000 0.476 396 T N -4.479 110.094 114.554 0.032 0.000 3.084 396 T HA 0.351 4.703 4.350 0.002 0.000 0.270 396 T C 1.135 175.869 174.700 0.057 0.000 1.008 396 T CA 0.070 62.202 62.100 0.054 0.000 0.900 396 T CB 1.037 69.952 68.868 0.079 0.000 1.084 396 T HN 0.366 nan 8.240 nan 0.000 0.538 397 G N 0.163 108.990 108.800 0.044 0.000 2.159 397 G HA2 -0.006 3.955 3.960 0.002 0.000 0.227 397 G HA3 -0.006 3.955 3.960 0.002 0.000 0.227 397 G C 0.454 175.386 174.900 0.053 0.000 0.986 397 G CA -0.243 44.889 45.100 0.053 0.000 0.651 397 G HN 0.991 nan 8.290 nan 0.000 0.523 398 G N -0.428 108.398 108.800 0.042 0.000 2.583 398 G HA2 0.850 4.811 3.960 0.002 0.000 0.280 398 G HA3 0.850 4.811 3.960 0.002 0.000 0.280 398 G C 0.161 175.075 174.900 0.024 0.000 1.376 398 G CA 0.207 45.330 45.100 0.038 0.000 1.043 398 G HN 1.506 nan 8.290 nan 0.000 0.538 399 A N -1.432 121.401 122.820 0.022 0.000 2.324 399 A HA 0.580 4.901 4.320 0.002 0.000 0.330 399 A C 1.134 178.724 177.584 0.012 0.000 1.165 399 A CA -0.485 51.561 52.037 0.016 0.000 0.813 399 A CB 1.671 20.684 19.000 0.023 0.000 1.197 399 A HN 0.687 nan 8.150 nan 0.000 0.484 400 V N 1.003 120.921 119.914 0.006 0.000 2.287 400 V HA -0.106 4.016 4.120 0.002 0.000 0.248 400 V C 0.819 176.918 176.094 0.007 0.000 1.053 400 V CA 2.366 64.669 62.300 0.004 0.000 1.027 400 V CB -0.338 31.484 31.823 -0.001 0.000 0.646 400 V HN 0.876 nan 8.190 nan 0.000 0.447 401 D N -1.160 119.246 120.400 0.010 0.000 2.432 401 D HA 0.247 4.888 4.640 0.002 0.000 0.265 401 D C -1.945 174.368 176.300 0.021 0.000 1.160 401 D CA -2.108 51.899 54.000 0.012 0.000 0.911 401 D CB 1.862 42.670 40.800 0.012 0.000 1.052 401 D HN 0.054 nan 8.370 nan 0.000 0.508 402 P HA -0.197 nan 4.420 nan 0.000 0.215 402 P C 1.623 178.953 177.300 0.049 0.000 1.163 402 P CA 0.839 63.951 63.100 0.020 0.000 0.894 402 P CB 0.482 32.176 31.700 -0.009 0.000 0.791 403 V N -0.317 119.618 119.914 0.034 0.000 2.358 403 V HA -0.224 3.898 4.120 0.002 0.000 0.246 403 V C 2.459 178.628 176.094 0.124 0.000 1.047 403 V CA 2.092 64.437 62.300 0.076 0.000 1.035 403 V CB -1.789 30.052 31.823 0.030 0.000 0.658 403 V HN 0.107 nan 8.190 nan 0.000 0.452 404 A N 0.003 122.866 122.820 0.071 0.000 1.908 404 A HA -0.234 4.087 4.320 0.002 0.000 0.218 404 A C 2.406 180.028 177.584 0.062 0.000 1.181 404 A CA 2.600 54.671 52.037 0.058 0.000 0.627 404 A CB -0.972 18.048 19.000 0.032 0.000 0.818 404 A HN 0.501 nan 8.150 nan 0.000 0.445 405 T N -1.691 112.904 114.554 0.067 0.000 2.777 405 T HA -0.129 4.223 4.350 0.002 0.000 0.266 405 T C 1.779 176.529 174.700 0.083 0.000 1.040 405 T CA 1.501 63.636 62.100 0.058 0.000 1.141 405 T CB -0.420 68.479 68.868 0.051 0.000 0.868 405 T HN 0.573 nan 8.240 nan 0.000 0.444 406 Y N 2.387 122.685 120.300 -0.005 0.000 2.128 406 Y HA -0.172 4.379 4.550 0.002 0.000 0.284 406 Y C 2.428 178.348 175.900 0.033 0.000 1.154 406 Y CA 1.379 59.478 58.100 -0.002 0.000 1.149 406 Y CB -0.189 38.256 38.460 -0.026 0.000 0.976 406 Y HN 0.012 nan 8.280 nan 0.000 0.505 407 R N -0.134 120.374 120.500 0.014 0.000 2.092 407 R HA -0.066 4.276 4.340 0.002 0.000 0.231 407 R C 2.516 178.769 176.300 -0.078 0.000 1.119 407 R CA 0.929 56.985 56.100 -0.072 0.000 0.970 407 R CB -0.578 29.750 30.300 0.047 0.000 0.864 407 R HN 0.444 nan 8.270 nan 0.000 0.440 408 A N 1.309 124.110 122.820 -0.032 0.000 1.933 408 A HA -0.195 4.126 4.320 0.002 0.000 0.218 408 A C 2.236 179.796 177.584 -0.040 0.000 1.175 408 A CA 1.932 53.954 52.037 -0.025 0.000 0.628 408 A CB -0.554 18.443 19.000 -0.005 0.000 0.814 408 A HN 0.433 nan 8.150 nan 0.000 0.444 409 S N -1.329 114.340 115.700 -0.053 0.000 2.423 409 S HA 0.233 4.704 4.470 0.002 0.000 0.231 409 S C 1.612 176.178 174.600 -0.056 0.000 1.014 409 S CA 1.366 59.544 58.200 -0.036 0.000 0.965 409 S CB -0.848 62.348 63.200 -0.006 0.000 0.785 409 S HN 2.047 nan 8.310 nan 0.000 0.495 410 G N 0.280 109.008 108.800 -0.120 0.000 2.176 410 G HA2 -0.371 3.591 3.960 0.002 0.000 0.252 410 G HA3 -0.371 3.591 3.960 0.002 0.000 0.252 410 G C 0.182 175.012 174.900 -0.116 0.000 1.024 410 G CA 0.453 45.483 45.100 -0.117 0.000 0.755 410 G HN 0.634 nan 8.290 nan 0.000 0.507 411 Y N 0.808 120.928 120.300 -0.299 0.000 2.114 411 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 411 Y C 2.804 178.621 175.900 -0.139 0.000 1.165 411 Y CA 2.858 60.832 58.100 -0.211 0.000 1.148 411 Y CB -0.166 38.156 38.460 -0.230 0.000 0.972 411 Y HN 0.358 nan 8.280 nan 0.000 0.504 412 R N 1.009 121.488 120.500 -0.036 0.000 2.080 412 R HA -0.177 4.164 4.340 0.002 0.000 0.236 412 R C 2.287 178.552 176.300 -0.059 0.000 1.137 412 R CA 1.995 58.120 56.100 0.041 0.000 0.943 412 R CB -1.328 29.037 30.300 0.108 0.000 0.846 412 R HN 0.419 nan 8.270 nan 0.000 0.431 413 A N 0.892 123.668 122.820 -0.073 0.000 1.972 413 A HA -0.173 4.149 4.320 0.002 0.000 0.219 413 A C 2.279 179.803 177.584 -0.100 0.000 1.169 413 A CA 1.623 53.621 52.037 -0.065 0.000 0.635 413 A CB -0.680 18.288 19.000 -0.054 0.000 0.810 413 A HN 0.468 nan 8.150 nan 0.000 0.446 414 R N 0.290 120.693 120.500 -0.162 0.000 2.070 414 R HA -0.139 4.202 4.340 0.002 0.000 0.232 414 R C 2.077 178.247 176.300 -0.216 0.000 1.138 414 R CA 2.507 58.489 56.100 -0.197 0.000 0.936 414 R CB -0.709 29.427 30.300 -0.273 0.000 0.839 414 R HN 0.490 nan 8.270 nan 0.000 0.429 415 V N -1.169 118.550 119.914 -0.326 0.000 2.515 415 V HA -0.017 4.104 4.120 0.002 0.000 0.250 415 V C 2.440 178.475 176.094 -0.098 0.000 1.058 415 V CA 1.568 63.730 62.300 -0.231 0.000 1.064 415 V CB -1.175 30.492 31.823 -0.260 0.000 0.675 415 V HN 0.418 nan 8.190 nan 0.000 0.461 416 A N 0.898 123.674 122.820 -0.075 0.000 1.933 416 A HA 0.073 4.395 4.320 0.002 0.000 0.218 416 A C 2.393 179.960 177.584 -0.027 0.000 1.175 416 A CA 2.162 54.182 52.037 -0.028 0.000 0.628 416 A CB -0.915 18.076 19.000 -0.015 0.000 0.814 416 A HN 0.966 nan 8.150 nan 0.000 0.444 417 A N -0.546 122.248 122.820 -0.044 0.000 2.167 417 A HA 0.024 4.346 4.320 0.002 0.000 0.214 417 A C 1.723 179.289 177.584 -0.030 0.000 1.151 417 A CA 1.199 53.216 52.037 -0.033 0.000 0.735 417 A CB -0.260 18.717 19.000 -0.039 0.000 0.802 417 A HN 0.658 nan 8.150 nan 0.000 0.467 418 E N -0.603 119.574 120.200 -0.039 0.000 2.364 418 E HA 0.079 4.430 4.350 0.002 0.000 0.196 418 E C 0.412 177.006 176.600 -0.010 0.000 0.990 418 E CA -0.031 56.352 56.400 -0.028 0.000 0.886 418 E CB 0.299 29.974 29.700 -0.041 0.000 0.866 418 E HN 0.463 nan 8.360 nan 0.000 0.493 419 R N 1.433 121.929 120.500 -0.007 0.000 2.674 419 R HA 0.365 4.706 4.340 0.002 0.000 0.266 419 R C -2.530 173.778 176.300 0.014 0.000 1.016 419 R CA -2.055 54.051 56.100 0.011 0.000 1.062 419 R CB 0.361 30.672 30.300 0.020 0.000 1.142 419 R HN -0.133 nan 8.270 nan 0.000 0.517 420 P HA 0.026 nan 4.420 nan 0.000 0.269 420 P C -0.943 176.370 177.300 0.021 0.000 1.209 420 P CA -0.003 63.109 63.100 0.020 0.000 0.776 420 P CB 0.647 32.361 31.700 0.023 0.000 0.876 421 A N 2.422 125.254 122.820 0.020 0.000 2.386 421 A HA 0.471 4.793 4.320 0.002 0.000 0.248 421 A C 0.597 178.197 177.584 0.026 0.000 1.082 421 A CA -0.001 52.050 52.037 0.023 0.000 0.789 421 A CB -0.244 18.768 19.000 0.021 0.000 1.025 421 A HN 0.601 nan 8.150 nan 0.000 0.490 422 S N -0.191 115.527 115.700 0.031 0.000 2.745 422 S HA 0.762 5.234 4.470 0.002 0.000 0.292 422 S C -0.192 174.427 174.600 0.032 0.000 1.133 422 S CA 0.005 58.224 58.200 0.031 0.000 0.998 422 S CB 1.229 64.451 63.200 0.037 0.000 1.087 422 S HN 1.990 nan 8.310 nan 0.000 0.551 423 V N -2.190 117.739 119.914 0.026 0.000 2.760 423 V HA 0.912 5.034 4.120 0.002 0.000 0.309 423 V C 0.027 176.130 176.094 0.015 0.000 1.077 423 V CA -1.018 61.297 62.300 0.025 0.000 0.910 423 V CB 0.772 32.605 31.823 0.017 0.000 1.008 423 V HN 1.361 nan 8.190 nan 0.000 0.424 424 A N 2.852 125.686 122.820 0.023 0.000 2.386 424 A HA 0.928 5.250 4.320 0.002 0.000 0.248 424 A C 0.714 178.265 177.584 -0.054 0.000 1.082 424 A CA 0.549 52.577 52.037 -0.016 0.000 0.789 424 A CB 0.464 19.488 19.000 0.040 0.000 1.025 424 A HN 2.276 nan 8.150 nan 0.000 0.490 425 G N -0.667 108.059 108.800 -0.123 0.000 2.731 425 G HA2 0.607 4.569 3.960 0.002 0.000 0.309 425 G HA3 0.607 4.569 3.960 0.002 0.000 0.309 425 G C 0.169 174.987 174.900 -0.136 0.000 1.273 425 G CA 0.037 45.079 45.100 -0.097 0.000 0.798 425 G HN 1.254 nan 8.290 nan 0.000 0.509 426 G N -0.910 107.840 108.800 -0.085 0.000 2.486 426 G HA2 0.522 4.484 3.960 0.002 0.000 0.272 426 G HA3 0.522 4.484 3.960 0.002 0.000 0.272 426 G C 0.984 175.831 174.900 -0.090 0.000 1.426 426 G CA 0.479 45.533 45.100 -0.076 0.000 1.058 426 G HN 1.186 nan 8.290 nan 0.000 0.531 427 G N -2.212 106.546 108.800 -0.070 0.000 2.661 427 G HA2 0.552 4.514 3.960 0.002 0.000 0.272 427 G HA3 0.552 4.514 3.960 0.002 0.000 0.272 427 G C 0.519 175.393 174.900 -0.043 0.000 1.296 427 G CA 0.762 45.824 45.100 -0.062 0.000 0.998 427 G HN 1.971 nan 8.290 nan 0.000 0.553 428 G N -1.545 107.242 108.800 -0.021 0.000 3.014 428 G HA2 0.290 4.252 3.960 0.002 0.000 0.683 428 G HA3 0.290 4.252 3.960 0.002 0.000 0.683 428 G C -0.107 174.786 174.900 -0.011 0.000 1.271 428 G CA -0.283 44.814 45.100 -0.004 0.000 0.843 428 G HN 1.370 nan 8.290 nan 0.000 0.612 429 I N 0.000 120.572 120.570 0.003 0.000 2.984 429 I HA 0.000 4.171 4.170 0.002 0.000 0.288 429 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 429 I CB 0.000 38.013 38.000 0.021 0.000 1.214 429 I HN 0.000 nan 8.210 nan 0.000 0.494