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 1fcf_1_A DATA FIRST_RESID 77 DATA SEQUENCE MVTSEQLLFL EAWRAVDRAY VDKSFNGQSW FKLRETYLKK EPMDRRAQTY DATA SEQUENCE DAIRKLLAVL DDPFTRFLEP SRLAALRRGT AGSVTGVGLE ITYDGGSGKD DATA SEQUENCE VVVLTPAPGG PAEKAGARAG DVIVTVDGTA VKGLSLYDVS DLLQGEADSQ DATA SEQUENCE VEVVLHAPGA PSNTRTLQLT RQKVTINPVT FTTcSNVAAA ALPPGAAKQQ DATA SEQUENCE LGYVRLATFN SNTTAAAQQA FTELSKQGVA GLVLDIRNNG GGLFPAGVNV DATA SEQUENCE ARMLVDRGDL VLIADSQGIR DIYSADGNSI DSATPLVVLV NRGTASASEV DATA SEQUENCE LAGALKDSKR GLIAGERTFG KGLIQTVVDL SDGSGVAVTV ARYQTPAGVD DATA SEQUENCE INKIGVSPDV QLDPEVLPTD LEGVcRVLGS DAAPRLF 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 77 M HA 0.000 nan 4.480 nan 0.000 0.227 77 M C 0.000 176.275 176.300 -0.041 0.000 1.140 77 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 77 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 78 V N 1.771 121.666 119.914 -0.033 0.000 2.649 78 V HA 0.669 4.788 4.120 -0.002 0.000 0.292 78 V C 0.910 176.985 176.094 -0.032 0.000 1.055 78 V CA 0.280 62.562 62.300 -0.031 0.000 1.023 78 V CB 1.670 33.481 31.823 -0.020 0.000 0.992 78 V HN 0.689 nan 8.190 nan 0.000 0.480 79 T N -0.010 114.524 114.554 -0.033 0.000 2.906 79 T HA 0.343 4.692 4.350 -0.002 0.000 0.295 79 T C 1.062 175.751 174.700 -0.018 0.000 1.075 79 T CA 0.055 62.136 62.100 -0.032 0.000 1.005 79 T CB 1.797 70.637 68.868 -0.047 0.000 1.136 79 T HN 0.685 nan 8.240 nan 0.000 0.498 80 S N 0.828 116.518 115.700 -0.017 0.000 2.382 80 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 80 S C 1.518 176.121 174.600 0.004 0.000 1.027 80 S CA 0.789 58.986 58.200 -0.005 0.000 0.991 80 S CB -0.573 62.620 63.200 -0.011 0.000 0.823 80 S HN 0.739 nan 8.310 nan 0.000 0.469 81 E N 1.936 122.127 120.200 -0.014 0.000 2.046 81 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 81 E C 2.400 179.013 176.600 0.022 0.000 0.982 81 E CA 1.205 57.597 56.400 -0.012 0.000 0.800 81 E CB -0.644 29.022 29.700 -0.056 0.000 0.756 81 E HN 0.737 nan 8.360 nan 0.000 0.449 82 Q N 0.323 120.116 119.800 -0.012 0.000 2.084 82 Q HA -0.060 4.279 4.340 -0.002 0.000 0.202 82 Q C 2.494 178.535 176.000 0.068 0.000 0.978 82 Q CA 0.865 56.666 55.803 -0.003 0.000 0.844 82 Q CB -0.198 28.498 28.738 -0.069 0.000 0.898 82 Q HN 0.246 nan 8.270 nan 0.000 0.426 83 L N 0.163 121.412 121.223 0.044 0.000 2.042 83 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 83 L C 2.385 179.308 176.870 0.089 0.000 1.076 83 L CA 0.755 55.628 54.840 0.055 0.000 0.749 83 L CB -0.411 41.671 42.059 0.039 0.000 0.893 83 L HN 0.231 nan 8.230 nan 0.000 0.432 84 L N -0.892 120.395 121.223 0.106 0.000 2.005 84 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 84 L C 2.390 179.356 176.870 0.159 0.000 1.072 84 L CA 1.500 56.420 54.840 0.133 0.000 0.744 84 L CB -0.535 41.606 42.059 0.137 0.000 0.895 84 L HN 0.080 nan 8.230 nan 0.000 0.433 85 F N -0.238 119.720 119.950 0.014 0.000 2.120 85 F HA -0.286 4.240 4.527 -0.001 0.000 0.300 85 F C 2.089 177.893 175.800 0.007 0.000 1.095 85 F CA 1.865 59.861 58.000 -0.008 0.000 1.249 85 F CB -0.272 38.692 39.000 -0.059 0.000 0.995 85 F HN 0.029 nan 8.300 nan 0.000 0.480 86 L N -0.280 121.024 121.223 0.135 0.000 2.201 86 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 86 L C 2.339 179.270 176.870 0.102 0.000 1.105 86 L CA 1.224 56.084 54.840 0.034 0.000 0.775 86 L CB -0.597 41.473 42.059 0.018 0.000 0.913 86 L HN 0.226 nan 8.230 nan 0.000 0.440 87 E N -0.038 120.215 120.200 0.088 0.000 2.106 87 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 87 E C 2.273 178.932 176.600 0.099 0.000 0.984 87 E CA 1.060 57.525 56.400 0.108 0.000 0.806 87 E CB -0.013 29.749 29.700 0.104 0.000 0.750 87 E HN 0.490 nan 8.360 nan 0.000 0.458 88 A N 0.452 123.295 122.820 0.038 0.000 1.930 88 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 88 A C 1.817 179.404 177.584 0.006 0.000 1.175 88 A CA 1.055 53.096 52.037 0.007 0.000 0.627 88 A CB -0.837 18.120 19.000 -0.072 0.000 0.815 88 A HN 0.547 nan 8.150 nan 0.000 0.443 89 W N 0.213 121.319 121.300 -0.325 0.000 2.476 89 W HA -0.010 4.650 4.660 -0.001 0.000 0.281 89 W C 2.249 178.817 176.519 0.082 0.000 1.230 89 W CA 1.245 58.437 57.345 -0.255 0.000 1.287 89 W CB 0.001 29.072 29.460 -0.648 0.000 1.108 89 W HN 0.191 nan 8.180 nan 0.000 0.567 90 R N 0.310 121.021 120.500 0.352 0.000 2.066 90 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 90 R C 2.525 178.849 176.300 0.041 0.000 1.131 90 R CA 1.694 57.913 56.100 0.199 0.000 0.955 90 R CB -0.857 29.617 30.300 0.291 0.000 0.851 90 R HN 0.232 nan 8.270 nan 0.000 0.432 91 A N 0.381 123.243 122.820 0.070 0.000 1.884 91 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 91 A C 2.290 179.883 177.584 0.014 0.000 1.197 91 A CA 2.078 54.144 52.037 0.047 0.000 0.637 91 A CB -0.891 18.145 19.000 0.060 0.000 0.827 91 A HN 0.198 nan 8.150 nan 0.000 0.450 92 V N 0.221 120.131 119.914 -0.007 0.000 2.270 92 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 92 V C 2.362 178.355 176.094 -0.169 0.000 1.043 92 V CA 2.523 64.772 62.300 -0.085 0.000 1.014 92 V CB -0.897 30.836 31.823 -0.150 0.000 0.645 92 V HN 0.760 nan 8.190 nan 0.000 0.447 93 D N -0.324 119.900 120.400 -0.293 0.000 2.172 93 D HA -0.229 4.410 4.640 -0.002 0.000 0.196 93 D C 2.337 178.597 176.300 -0.066 0.000 0.999 93 D CA 1.729 55.481 54.000 -0.414 0.000 0.856 93 D CB -0.042 40.263 40.800 -0.825 0.000 0.934 93 D HN 0.325 nan 8.370 nan 0.000 0.453 94 R N -0.991 119.487 120.500 -0.037 0.000 2.140 94 R HA 0.293 4.632 4.340 -0.002 0.000 0.213 94 R C 2.020 178.330 176.300 0.015 0.000 1.059 94 R CA 0.919 57.029 56.100 0.016 0.000 1.000 94 R CB 0.136 30.454 30.300 0.029 0.000 0.910 94 R HN 0.151 nan 8.270 nan 0.000 0.455 95 A N -0.214 122.617 122.820 0.019 0.000 2.063 95 A HA 0.019 4.338 4.320 -0.002 0.000 0.211 95 A C 0.210 177.802 177.584 0.014 0.000 1.177 95 A CA -0.224 51.818 52.037 0.009 0.000 0.759 95 A CB -0.162 18.846 19.000 0.013 0.000 0.857 95 A HN 0.251 nan 8.150 nan 0.000 0.468 96 Y N 0.359 120.588 120.300 -0.117 0.000 2.904 96 Y HA 0.037 4.586 4.550 -0.002 0.000 0.336 96 Y C 1.565 177.329 175.900 -0.226 0.000 1.263 96 Y CA 0.738 58.737 58.100 -0.169 0.000 1.547 96 Y CB 0.828 39.178 38.460 -0.185 0.000 1.272 96 Y HN 0.013 nan 8.280 nan 0.000 0.596 97 V N 3.817 123.240 119.914 -0.819 0.000 2.626 97 V HA -0.120 3.999 4.120 -0.002 0.000 0.252 97 V C 0.242 175.935 176.094 -0.669 0.000 1.067 97 V CA 2.198 64.113 62.300 -0.642 0.000 1.081 97 V CB -0.308 31.183 31.823 -0.553 0.000 0.686 97 V HN 0.822 nan 8.190 nan 0.000 0.468 98 D N 0.126 119.929 120.400 -0.995 0.000 2.460 98 D HA 0.233 4.872 4.640 -0.002 0.000 0.232 98 D C 0.669 176.552 176.300 -0.696 0.000 1.079 98 D CA -0.461 53.154 54.000 -0.641 0.000 0.864 98 D CB 0.996 41.500 40.800 -0.494 0.000 1.048 98 D HN 0.019 nan 8.370 nan 0.000 0.523 99 K N 1.200 121.214 120.400 -0.643 0.000 2.665 99 K HA -0.021 4.298 4.320 -0.002 0.000 0.196 99 K C 1.253 177.398 176.600 -0.758 0.000 1.021 99 K CA 0.169 55.922 56.287 -0.890 0.000 1.066 99 K CB -0.418 31.834 32.500 -0.413 0.000 0.849 99 K HN 0.373 nan 8.250 nan 0.000 0.500 100 S N -0.650 114.736 115.700 -0.524 0.000 2.540 100 S HA 0.046 4.515 4.470 -0.002 0.000 0.218 100 S C 0.392 174.973 174.600 -0.031 0.000 0.977 100 S CA -0.581 57.514 58.200 -0.176 0.000 0.918 100 S CB -0.615 62.529 63.200 -0.093 0.000 0.806 100 S HN 0.260 nan 8.310 nan 0.000 0.496 101 F N 3.000 122.951 119.950 0.002 0.000 2.635 101 F HA -0.221 4.306 4.527 -0.001 0.000 0.228 101 F C 0.905 176.701 175.800 -0.006 0.000 1.029 101 F CA 0.712 58.658 58.000 -0.091 0.000 0.907 101 F CB -2.558 36.299 39.000 -0.238 0.000 0.893 101 F HN 0.549 nan 8.300 nan 0.000 0.845 102 N N 0.396 119.176 118.700 0.133 0.000 2.666 102 N HA -0.255 4.484 4.740 -0.002 0.000 0.248 102 N C 1.097 176.677 175.510 0.116 0.000 1.118 102 N CA 0.863 53.979 53.050 0.109 0.000 0.722 102 N CB -0.833 37.713 38.487 0.099 0.000 1.050 102 N HN 1.530 nan 8.380 nan 0.000 0.550 103 G N -0.944 107.930 108.800 0.123 0.000 2.176 103 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.252 103 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.252 103 G C -0.162 174.836 174.900 0.164 0.000 1.024 103 G CA 0.726 45.900 45.100 0.123 0.000 0.755 103 G HN 0.540 nan 8.290 nan 0.000 0.507 104 Q N -0.371 119.568 119.800 0.231 0.000 2.204 104 Q HA 0.619 4.958 4.340 -0.002 0.000 0.254 104 Q C 0.055 176.241 176.000 0.311 0.000 0.981 104 Q CA -0.444 55.511 55.803 0.253 0.000 0.897 104 Q CB 1.694 30.614 28.738 0.304 0.000 1.273 104 Q HN 0.259 nan 8.270 nan 0.000 0.464 105 S N 1.228 117.095 115.700 0.278 0.000 2.399 105 S HA 0.108 4.577 4.470 -0.002 0.000 0.301 105 S C 0.627 175.436 174.600 0.349 0.000 1.093 105 S CA -0.570 57.815 58.200 0.308 0.000 1.077 105 S CB 0.024 63.371 63.200 0.245 0.000 0.980 105 S HN 0.674 nan 8.310 nan 0.000 0.494 106 W N 5.001 126.323 121.300 0.038 0.000 2.338 106 W HA -0.222 4.437 4.660 -0.001 0.000 0.304 106 W C 1.237 177.960 176.519 0.341 0.000 1.212 106 W CA 0.815 58.065 57.345 -0.159 0.000 1.264 106 W CB -0.225 28.575 29.460 -1.100 0.000 1.142 106 W HN 0.872 nan 8.180 nan 0.000 0.512 107 F N 1.442 121.609 119.950 0.363 0.000 2.186 107 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 107 F C 2.598 178.440 175.800 0.070 0.000 1.090 107 F CA 2.347 60.519 58.000 0.286 0.000 1.307 107 F CB -0.492 38.663 39.000 0.259 0.000 1.019 107 F HN -0.242 nan 8.300 nan 0.000 0.489 108 K N -0.220 120.315 120.400 0.225 0.000 2.103 108 K HA -0.139 4.180 4.320 -0.002 0.000 0.204 108 K C 1.963 178.551 176.600 -0.020 0.000 1.052 108 K CA 1.084 57.430 56.287 0.099 0.000 0.945 108 K CB -0.223 32.364 32.500 0.146 0.000 0.722 108 K HN 0.195 nan 8.250 nan 0.000 0.443 109 L N 1.831 123.036 121.223 -0.030 0.000 2.042 109 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 109 L C 2.558 179.316 176.870 -0.187 0.000 1.076 109 L CA 1.654 56.443 54.840 -0.086 0.000 0.749 109 L CB -0.694 41.179 42.059 -0.309 0.000 0.893 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 R N -0.062 120.176 120.500 -0.437 0.000 2.122 110 R HA -0.239 4.100 4.340 -0.002 0.000 0.236 110 R C 2.150 178.208 176.300 -0.404 0.000 1.129 110 R CA 2.244 57.934 56.100 -0.684 0.000 0.925 110 R CB -0.354 29.082 30.300 -1.441 0.000 0.850 110 R HN 0.434 nan 8.270 nan 0.000 0.431 111 E N -0.636 119.314 120.200 -0.416 0.000 2.048 111 E HA -0.224 4.125 4.350 -0.002 0.000 0.202 111 E C 2.091 178.601 176.600 -0.149 0.000 1.021 111 E CA 2.116 58.358 56.400 -0.264 0.000 0.825 111 E CB -0.311 29.276 29.700 -0.189 0.000 0.756 111 E HN 0.431 nan 8.360 nan 0.000 0.454 112 T N 0.088 114.603 114.554 -0.066 0.000 2.699 112 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 112 T C 1.566 176.234 174.700 -0.054 0.000 1.036 112 T CA 1.398 63.485 62.100 -0.021 0.000 1.147 112 T CB -0.317 68.600 68.868 0.082 0.000 0.862 112 T HN 0.185 nan 8.240 nan 0.000 0.446 113 Y N 0.923 121.082 120.300 -0.234 0.000 2.184 113 Y HA 0.108 4.657 4.550 -0.002 0.000 0.290 113 Y C 2.218 177.840 175.900 -0.464 0.000 1.129 113 Y CA 0.445 58.349 58.100 -0.326 0.000 1.144 113 Y CB -0.681 37.610 38.460 -0.282 0.000 0.995 113 Y HN 0.143 nan 8.280 nan 0.000 0.513 114 L N -0.556 120.473 121.223 -0.325 0.000 2.079 114 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 114 L C 2.221 178.935 176.870 -0.259 0.000 1.081 114 L CA 1.344 55.970 54.840 -0.356 0.000 0.752 114 L CB -0.457 41.427 42.059 -0.292 0.000 0.896 114 L HN 0.086 nan 8.230 nan 0.000 0.433 115 K N 0.209 120.485 120.400 -0.206 0.000 1.984 115 K HA -0.075 4.245 4.320 -0.002 0.000 0.209 115 K C 1.965 178.460 176.600 -0.174 0.000 1.046 115 K CA 1.296 57.484 56.287 -0.165 0.000 0.934 115 K CB -0.116 32.308 32.500 -0.127 0.000 0.717 115 K HN 0.072 nan 8.250 nan 0.000 0.438 116 K N 0.772 121.050 120.400 -0.204 0.000 2.361 116 K HA 0.103 4.422 4.320 -0.002 0.000 0.194 116 K C -0.221 176.229 176.600 -0.250 0.000 1.032 116 K CA 0.286 56.447 56.287 -0.210 0.000 1.048 116 K CB 0.576 32.941 32.500 -0.225 0.000 0.842 116 K HN 0.158 nan 8.250 nan 0.000 0.526 117 E N 2.216 122.230 120.200 -0.309 0.000 2.216 117 E HA 0.252 4.601 4.350 -0.002 0.000 0.279 117 E C -2.492 173.961 176.600 -0.246 0.000 0.997 117 E CA -2.452 53.761 56.400 -0.311 0.000 0.817 117 E CB 1.270 30.732 29.700 -0.397 0.000 1.096 117 E HN -0.054 nan 8.360 nan 0.000 0.393 118 P HA 0.290 nan 4.420 nan 0.000 0.287 118 P C -0.398 176.815 177.300 -0.145 0.000 1.281 118 P CA -0.137 62.874 63.100 -0.148 0.000 0.781 118 P CB 0.501 32.134 31.700 -0.112 0.000 0.903 119 M N 2.398 121.910 119.600 -0.146 0.000 2.952 119 M HA 0.168 4.647 4.480 -0.002 0.000 0.259 119 M C -0.084 176.152 176.300 -0.106 0.000 1.306 119 M CA -0.135 55.086 55.300 -0.133 0.000 0.626 119 M CB 0.980 33.475 32.600 -0.175 0.000 1.423 119 M HN 0.164 nan 8.290 nan 0.000 0.459 120 D N 1.288 121.633 120.400 -0.092 0.000 2.346 120 D HA 0.123 4.762 4.640 -0.002 0.000 0.206 120 D C 0.424 176.680 176.300 -0.074 0.000 1.001 120 D CA 0.786 54.740 54.000 -0.077 0.000 0.871 120 D CB 0.703 41.463 40.800 -0.067 0.000 0.943 120 D HN 0.465 nan 8.370 nan 0.000 0.518 121 R N -0.662 119.786 120.500 -0.087 0.000 2.764 121 R HA 0.447 4.786 4.340 -0.002 0.000 0.270 121 R C 0.396 176.605 176.300 -0.152 0.000 1.014 121 R CA -0.851 55.189 56.100 -0.100 0.000 0.904 121 R CB 1.183 31.431 30.300 -0.086 0.000 1.236 121 R HN -0.301 nan 8.270 nan 0.000 0.466 122 R N 1.305 121.677 120.500 -0.214 0.000 2.148 122 R HA 0.006 4.345 4.340 -0.002 0.000 0.227 122 R C 1.628 177.603 176.300 -0.542 0.000 1.103 122 R CA 2.101 57.953 56.100 -0.412 0.000 0.983 122 R CB -0.681 29.347 30.300 -0.452 0.000 0.874 122 R HN 0.782 nan 8.270 nan 0.000 0.451 123 A N 0.168 122.819 122.820 -0.281 0.000 1.902 123 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 123 A C 2.052 179.606 177.584 -0.050 0.000 1.181 123 A CA 1.532 53.490 52.037 -0.133 0.000 0.623 123 A CB -0.463 18.521 19.000 -0.026 0.000 0.818 123 A HN 0.503 nan 8.150 nan 0.000 0.443 124 Q N -0.929 118.827 119.800 -0.074 0.000 2.124 124 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 124 Q C 2.141 178.121 176.000 -0.033 0.000 0.977 124 Q CA 1.877 57.653 55.803 -0.046 0.000 0.850 124 Q CB -0.340 28.358 28.738 -0.067 0.000 0.901 124 Q HN 0.689 nan 8.270 nan 0.000 0.429 125 T N 0.122 114.636 114.554 -0.068 0.000 2.788 125 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 125 T C 1.443 176.211 174.700 0.113 0.000 1.044 125 T CA 1.044 63.145 62.100 0.002 0.000 1.139 125 T CB -0.359 68.483 68.868 -0.043 0.000 0.867 125 T HN 0.394 nan 8.240 nan 0.000 0.454 126 Y N 1.496 121.722 120.300 -0.123 0.000 2.145 126 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 126 Y C 2.670 178.437 175.900 -0.221 0.000 1.145 126 Y CA 0.416 58.336 58.100 -0.299 0.000 1.148 126 Y CB -0.122 38.274 38.460 -0.107 0.000 0.981 126 Y HN 0.179 nan 8.280 nan 0.000 0.507 127 D N 0.172 120.638 120.400 0.109 0.000 2.117 127 D HA -0.172 4.468 4.640 -0.002 0.000 0.197 127 D C 2.190 178.545 176.300 0.093 0.000 0.987 127 D CA 1.289 55.336 54.000 0.078 0.000 0.829 127 D CB -0.431 40.405 40.800 0.059 0.000 0.961 127 D HN 0.328 nan 8.370 nan 0.000 0.460 128 A N 0.599 123.488 122.820 0.115 0.000 1.933 128 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 128 A C 2.375 180.207 177.584 0.414 0.000 1.175 128 A CA 0.826 53.004 52.037 0.236 0.000 0.628 128 A CB -0.655 18.411 19.000 0.111 0.000 0.814 128 A HN 0.198 nan 8.150 nan 0.000 0.444 129 I N -1.165 119.547 120.570 0.237 0.000 2.252 129 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 129 I C 2.799 178.922 176.117 0.011 0.000 1.102 129 I CA 1.201 62.515 61.300 0.023 0.000 1.385 129 I CB -0.288 37.525 38.000 -0.313 0.000 1.064 129 I HN 0.285 nan 8.210 nan 0.000 0.414 130 R N 0.599 121.103 120.500 0.006 0.000 2.070 130 R HA -0.186 4.153 4.340 -0.002 0.000 0.233 130 R C 2.404 178.779 176.300 0.125 0.000 1.137 130 R CA 1.428 57.578 56.100 0.083 0.000 0.945 130 R CB -0.260 30.097 30.300 0.096 0.000 0.845 130 R HN 0.253 nan 8.270 nan 0.000 0.430 131 K N 0.704 121.206 120.400 0.170 0.000 2.020 131 K HA -0.212 4.107 4.320 -0.002 0.000 0.212 131 K C 2.174 178.923 176.600 0.249 0.000 1.050 131 K CA 1.567 57.995 56.287 0.235 0.000 0.929 131 K CB -0.354 32.360 32.500 0.357 0.000 0.714 131 K HN 0.032 nan 8.250 nan 0.000 0.443 132 L N 1.772 123.120 121.223 0.208 0.000 1.997 132 L HA -0.236 4.104 4.340 -0.002 0.000 0.216 132 L C 2.080 178.990 176.870 0.066 0.000 1.074 132 L CA 1.662 56.425 54.840 -0.128 0.000 0.763 132 L CB -0.466 41.400 42.059 -0.321 0.000 0.890 132 L HN 0.213 nan 8.230 nan 0.000 0.434 133 L N -0.451 120.835 121.223 0.105 0.000 2.042 133 L HA -0.236 4.104 4.340 -0.002 0.000 0.210 133 L C 2.680 179.596 176.870 0.077 0.000 1.076 133 L CA 1.379 56.285 54.840 0.110 0.000 0.749 133 L CB -1.119 40.999 42.059 0.098 0.000 0.893 133 L HN 0.476 nan 8.230 nan 0.000 0.432 134 A N 0.012 122.885 122.820 0.088 0.000 2.067 134 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 134 A C 2.273 179.902 177.584 0.075 0.000 1.158 134 A CA 1.395 53.473 52.037 0.067 0.000 0.661 134 A CB -0.724 18.324 19.000 0.080 0.000 0.801 134 A HN 0.380 nan 8.150 nan 0.000 0.452 135 V N -2.164 117.820 119.914 0.117 0.000 2.759 135 V HA -0.128 3.991 4.120 -0.002 0.000 0.256 135 V C 1.971 178.125 176.094 0.100 0.000 1.080 135 V CA 1.684 64.063 62.300 0.132 0.000 1.101 135 V CB -0.789 31.149 31.823 0.193 0.000 0.698 135 V HN 0.471 nan 8.190 nan 0.000 0.477 136 L N -0.021 121.232 121.223 0.049 0.000 2.201 136 L HA -0.071 4.268 4.340 -0.002 0.000 0.212 136 L C 1.146 178.028 176.870 0.021 0.000 1.105 136 L CA 1.545 56.368 54.840 -0.029 0.000 0.775 136 L CB -0.754 41.188 42.059 -0.196 0.000 0.913 136 L HN 0.425 nan 8.230 nan 0.000 0.440 137 D N 0.182 120.592 120.400 0.016 0.000 2.837 137 D HA -0.197 4.442 4.640 -0.002 0.000 0.230 137 D C -0.069 176.226 176.300 -0.008 0.000 1.152 137 D CA 1.024 55.026 54.000 0.003 0.000 0.736 137 D CB -1.276 39.533 40.800 0.016 0.000 1.084 137 D HN 0.351 nan 8.370 nan 0.000 0.429 138 D N -0.519 119.877 120.400 -0.007 0.000 2.461 138 D HA 0.295 4.934 4.640 -0.002 0.000 0.240 138 D C -1.730 174.498 176.300 -0.120 0.000 1.094 138 D CA -2.136 51.876 54.000 0.019 0.000 0.868 138 D CB 1.449 42.373 40.800 0.206 0.000 1.062 138 D HN -0.157 nan 8.370 nan 0.000 0.530 139 P HA -0.014 nan 4.420 nan 0.000 0.228 139 P C 0.834 177.761 177.300 -0.623 0.000 1.151 139 P CA 0.696 63.279 63.100 -0.862 0.000 0.770 139 P CB -0.061 30.444 31.700 -1.993 0.000 0.786 140 F N -1.377 118.534 119.950 -0.066 0.000 2.754 140 F HA 0.094 4.620 4.527 -0.002 0.000 0.297 140 F C 0.907 176.770 175.800 0.105 0.000 1.122 140 F CA 0.255 58.326 58.000 0.119 0.000 1.400 140 F CB -0.187 38.891 39.000 0.129 0.000 1.117 140 F HN -0.312 nan 8.300 nan 0.000 0.587 141 T N 3.889 118.574 114.554 0.218 0.000 2.794 141 T HA 0.398 4.747 4.350 -0.002 0.000 0.304 141 T C -0.011 174.753 174.700 0.107 0.000 0.973 141 T CA -0.309 61.885 62.100 0.156 0.000 0.972 141 T CB 0.051 68.990 68.868 0.119 0.000 0.952 141 T HN 0.054 nan 8.240 nan 0.000 0.509 142 R N 1.778 122.359 120.500 0.136 0.000 2.799 142 R HA 0.458 4.797 4.340 -0.002 0.000 0.270 142 R C -1.340 175.044 176.300 0.140 0.000 1.010 142 R CA -0.978 55.206 56.100 0.140 0.000 0.916 142 R CB 1.730 32.122 30.300 0.153 0.000 1.228 142 R HN 0.449 nan 8.270 nan 0.000 0.469 143 F N 1.904 121.860 119.950 0.010 0.000 2.394 143 F HA 0.446 4.972 4.527 -0.001 0.000 0.340 143 F C -0.832 174.921 175.800 -0.080 0.000 1.105 143 F CA -0.684 57.289 58.000 -0.044 0.000 1.124 143 F CB 0.747 39.709 39.000 -0.064 0.000 1.145 143 F HN 0.249 nan 8.300 nan 0.000 0.505 144 L N 6.100 126.532 121.223 -1.318 0.000 2.316 144 L HA 0.369 4.708 4.340 -0.002 0.000 0.280 144 L C -0.030 176.071 176.870 -1.283 0.000 1.006 144 L CA -0.662 53.584 54.840 -0.990 0.000 0.836 144 L CB 1.365 43.099 42.059 -0.543 0.000 1.221 144 L HN 0.614 nan 8.230 nan 0.000 0.418 145 E N 3.764 123.430 120.200 -0.890 0.000 2.425 145 E HA 0.006 4.355 4.350 -0.002 0.000 0.258 145 E C -1.481 174.960 176.600 -0.265 0.000 1.151 145 E CA -1.397 54.721 56.400 -0.470 0.000 0.958 145 E CB 0.734 30.355 29.700 -0.131 0.000 0.968 145 E HN 0.351 nan 8.360 nan 0.000 0.451 146 P HA -0.181 nan 4.420 nan 0.000 0.219 146 P C 1.162 178.433 177.300 -0.048 0.000 1.146 146 P CA 1.310 64.386 63.100 -0.039 0.000 0.808 146 P CB 0.123 31.852 31.700 0.048 0.000 0.779 147 S N -0.426 115.254 115.700 -0.033 0.000 2.368 147 S HA -0.122 4.347 4.470 -0.002 0.000 0.224 147 S C 2.106 176.664 174.600 -0.070 0.000 1.029 147 S CA 0.795 58.975 58.200 -0.032 0.000 0.988 147 S CB -0.893 62.304 63.200 -0.004 0.000 0.838 147 S HN 0.063 nan 8.310 nan 0.000 0.462 148 R N 0.531 120.961 120.500 -0.115 0.000 2.093 148 R HA 0.200 4.539 4.340 -0.002 0.000 0.224 148 R C 2.072 178.258 176.300 -0.189 0.000 1.101 148 R CA 0.945 56.949 56.100 -0.160 0.000 0.979 148 R CB -0.461 29.716 30.300 -0.205 0.000 0.877 148 R HN 0.473 nan 8.270 nan 0.000 0.441 149 L N 0.143 121.248 121.223 -0.196 0.000 2.749 149 L HA 0.050 4.389 4.340 -0.002 0.000 0.245 149 L C 1.107 177.911 176.870 -0.111 0.000 1.156 149 L CA 0.766 55.502 54.840 -0.174 0.000 0.890 149 L CB 0.170 42.113 42.059 -0.194 0.000 1.036 149 L HN 0.062 nan 8.230 nan 0.000 0.441 150 A N -0.786 121.979 122.820 -0.092 0.000 2.011 150 A HA 0.450 4.769 4.320 -0.002 0.000 0.204 150 A C 2.257 179.808 177.584 -0.055 0.000 1.520 150 A CA 0.453 52.456 52.037 -0.057 0.000 0.819 150 A CB -0.887 18.092 19.000 -0.036 0.000 1.087 150 A HN 0.380 nan 8.150 nan 0.000 0.526 151 A N -0.096 122.687 122.820 -0.061 0.000 2.084 151 A HA -0.064 4.255 4.320 -0.002 0.000 0.221 151 A C 1.883 179.427 177.584 -0.067 0.000 1.161 151 A CA 1.730 53.735 52.037 -0.053 0.000 0.653 151 A CB -0.408 18.556 19.000 -0.060 0.000 0.802 151 A HN 0.882 nan 8.150 nan 0.000 0.457 152 L N -2.520 118.639 121.223 -0.108 0.000 2.664 152 L HA 0.196 4.535 4.340 -0.002 0.000 0.233 152 L C 1.729 178.551 176.870 -0.081 0.000 1.113 152 L CA 0.666 55.425 54.840 -0.134 0.000 0.896 152 L CB -0.644 41.232 42.059 -0.304 0.000 1.163 152 L HN 0.184 nan 8.230 nan 0.000 0.497 153 R N 2.037 122.501 120.500 -0.060 0.000 2.091 153 R HA -0.074 4.265 4.340 -0.002 0.000 0.238 153 R C -0.155 176.137 176.300 -0.014 0.000 1.136 153 R CA 0.955 57.033 56.100 -0.037 0.000 0.959 153 R CB -0.174 30.106 30.300 -0.033 0.000 0.856 153 R HN 0.500 nan 8.270 nan 0.000 0.437 154 R N -2.187 118.308 120.500 -0.007 0.000 2.808 154 R HA 0.461 4.801 4.340 -0.002 0.000 0.254 154 R C -0.880 175.423 176.300 0.006 0.000 1.145 154 R CA -0.512 55.591 56.100 0.005 0.000 1.066 154 R CB -0.056 30.249 30.300 0.008 0.000 1.268 154 R HN 0.217 nan 8.270 nan 0.000 0.447 155 G N 0.775 109.583 108.800 0.013 0.000 3.084 155 G HA2 0.346 4.305 3.960 -0.002 0.000 0.543 155 G HA3 0.346 4.305 3.960 -0.002 0.000 0.543 155 G C -0.115 174.796 174.900 0.018 0.000 1.239 155 G CA -0.152 44.956 45.100 0.013 0.000 1.190 155 G HN 1.537 nan 8.290 nan 0.000 0.549 156 T N -2.302 112.264 114.554 0.020 0.000 4.643 156 T HA 0.347 4.696 4.350 -0.002 0.000 0.307 156 T C 1.812 176.522 174.700 0.017 0.000 0.936 156 T CA 1.129 63.243 62.100 0.022 0.000 0.626 156 T CB -0.720 68.169 68.868 0.035 0.000 0.965 156 T HN 1.889 nan 8.240 nan 0.000 0.670 157 A N 1.769 124.598 122.820 0.015 0.000 2.016 157 A HA 0.654 4.973 4.320 -0.002 0.000 0.217 157 A C 1.681 179.269 177.584 0.007 0.000 1.162 157 A CA 0.970 53.013 52.037 0.010 0.000 0.662 157 A CB -1.042 17.965 19.000 0.010 0.000 0.812 157 A HN 0.730 nan 8.150 nan 0.000 0.450 158 G N -0.453 108.352 108.800 0.008 0.000 2.518 158 G HA2 0.172 4.131 3.960 -0.002 0.000 0.284 158 G HA3 0.172 4.131 3.960 -0.002 0.000 0.284 158 G C 1.195 176.098 174.900 0.005 0.000 1.362 158 G CA 0.577 45.680 45.100 0.006 0.000 1.065 158 G HN 0.923 nan 8.290 nan 0.000 0.561 159 S N -1.889 113.814 115.700 0.005 0.000 2.523 159 S HA -0.113 4.356 4.470 -0.002 0.000 0.264 159 S C 0.762 175.365 174.600 0.005 0.000 0.978 159 S CA 0.897 59.100 58.200 0.004 0.000 0.963 159 S CB -1.174 62.028 63.200 0.004 0.000 0.737 159 S HN 0.759 nan 8.310 nan 0.000 0.528 160 V N 1.862 121.780 119.914 0.006 0.000 2.383 160 V HA 0.619 4.738 4.120 -0.002 0.000 0.275 160 V C 0.418 176.515 176.094 0.005 0.000 1.036 160 V CA -0.437 61.868 62.300 0.007 0.000 0.889 160 V CB 0.648 32.478 31.823 0.011 0.000 0.985 160 V HN 0.475 nan 8.190 nan 0.000 0.459 161 T N 1.761 116.317 114.554 0.004 0.000 2.885 161 T HA 0.886 5.235 4.350 -0.002 0.000 0.285 161 T C 0.154 174.855 174.700 0.001 0.000 1.019 161 T CA -0.119 61.982 62.100 0.001 0.000 1.010 161 T CB 1.973 70.841 68.868 0.000 0.000 1.022 161 T HN 1.049 nan 8.240 nan 0.000 0.466 162 G N -0.244 108.555 108.800 -0.003 0.000 3.176 162 G HA2 0.590 4.549 3.960 -0.002 0.000 0.272 162 G HA3 0.590 4.549 3.960 -0.002 0.000 0.272 162 G C -0.073 174.822 174.900 -0.008 0.000 1.349 162 G CA -0.373 44.724 45.100 -0.006 0.000 0.953 162 G HN 1.508 nan 8.290 nan 0.000 0.559 163 V N -2.341 117.566 119.914 -0.011 0.000 2.894 163 V HA 0.589 4.708 4.120 -0.002 0.000 0.373 163 V C 0.971 177.055 176.094 -0.016 0.000 1.286 163 V CA 0.187 62.480 62.300 -0.012 0.000 1.331 163 V CB -0.101 31.715 31.823 -0.011 0.000 1.415 163 V HN 2.178 nan 8.190 nan 0.000 0.585 164 G N 1.535 110.325 108.800 -0.017 0.000 2.372 164 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.290 164 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.290 164 G C -0.515 174.369 174.900 -0.026 0.000 0.965 164 G CA 1.005 46.093 45.100 -0.021 0.000 1.263 164 G HN 0.763 nan 8.290 nan 0.000 0.498 165 L N -0.454 120.750 121.223 -0.032 0.000 2.401 165 L HA 0.694 5.033 4.340 -0.002 0.000 0.266 165 L C -0.161 176.676 176.870 -0.055 0.000 0.991 165 L CA -0.846 53.969 54.840 -0.042 0.000 0.818 165 L CB 2.422 44.455 42.059 -0.042 0.000 1.321 165 L HN 0.372 nan 8.230 nan 0.000 0.413 166 E N 4.440 124.598 120.200 -0.070 0.000 2.244 166 E HA 0.445 4.794 4.350 -0.002 0.000 0.260 166 E C -1.340 175.187 176.600 -0.122 0.000 0.884 166 E CA -0.571 55.776 56.400 -0.088 0.000 0.777 166 E CB 1.755 31.410 29.700 -0.076 0.000 1.197 166 E HN 0.547 nan 8.360 nan 0.000 0.416 167 I N 0.719 121.203 120.570 -0.143 0.000 2.607 167 I HA 0.764 4.933 4.170 -0.002 0.000 0.305 167 I C -0.255 175.720 176.117 -0.237 0.000 0.995 167 I CA -0.429 60.762 61.300 -0.182 0.000 1.148 167 I CB 2.276 40.169 38.000 -0.179 0.000 1.323 167 I HN 0.378 nan 8.210 nan 0.000 0.461 168 T N 1.899 116.295 114.554 -0.264 0.000 2.693 168 T HA 0.478 4.827 4.350 -0.002 0.000 0.304 168 T C -1.610 172.918 174.700 -0.286 0.000 1.471 168 T CA -0.481 61.445 62.100 -0.291 0.000 0.993 168 T CB 0.944 69.713 68.868 -0.165 0.000 1.554 168 T HN 0.515 nan 8.240 nan 0.000 0.496 169 Y N 1.138 121.416 120.300 -0.037 0.000 2.376 169 Y HA 0.483 5.032 4.550 -0.002 0.000 0.325 169 Y C 0.931 176.891 175.900 0.099 0.000 1.199 169 Y CA -0.628 57.442 58.100 -0.051 0.000 1.206 169 Y CB 0.639 38.966 38.460 -0.222 0.000 1.229 169 Y HN 0.654 nan 8.280 nan 0.000 0.480 170 D N 0.625 121.176 120.400 0.252 0.000 2.335 170 D HA 0.026 4.665 4.640 -0.002 0.000 0.236 170 D C 1.397 177.799 176.300 0.169 0.000 1.297 170 D CA 1.082 55.204 54.000 0.203 0.000 0.906 170 D CB 0.709 41.585 40.800 0.126 0.000 1.164 170 D HN 0.722 nan 8.370 nan 0.000 0.469 171 G N -0.217 108.631 108.800 0.079 0.000 2.587 171 G HA2 -0.106 3.854 3.960 -0.002 0.000 0.217 171 G HA3 -0.106 3.854 3.960 -0.002 0.000 0.217 171 G C 0.934 175.849 174.900 0.026 0.000 1.240 171 G CA 1.246 46.352 45.100 0.011 0.000 0.794 171 G HN 0.555 nan 8.290 nan 0.000 0.580 172 G N -0.215 108.600 108.800 0.025 0.000 3.380 172 G HA2 0.320 4.279 3.960 -0.002 0.000 0.188 172 G HA3 0.320 4.279 3.960 -0.002 0.000 0.188 172 G C 0.749 175.664 174.900 0.024 0.000 1.892 172 G CA 0.813 45.926 45.100 0.022 0.000 0.912 172 G HN 0.933 nan 8.290 nan 0.000 0.609 173 S N 0.500 116.211 115.700 0.019 0.000 2.686 173 S HA 0.401 4.870 4.470 -0.002 0.000 0.324 173 S C 0.767 175.377 174.600 0.016 0.000 1.172 173 S CA 0.049 58.255 58.200 0.010 0.000 1.127 173 S CB 0.519 63.725 63.200 0.010 0.000 1.338 173 S HN 0.844 nan 8.310 nan 0.000 0.547 174 G N 2.867 111.672 108.800 0.009 0.000 3.581 174 G HA2 0.120 4.079 3.960 -0.002 0.000 0.255 174 G HA3 0.120 4.079 3.960 -0.002 0.000 0.255 174 G C 0.824 175.747 174.900 0.038 0.000 1.121 174 G CA -0.766 44.361 45.100 0.046 0.000 1.739 174 G HN 0.727 nan 8.290 nan 0.000 0.646 175 K N 0.146 120.561 120.400 0.024 0.000 2.160 175 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 175 K C 0.543 177.201 176.600 0.097 0.000 1.047 175 K CA 0.767 57.073 56.287 0.030 0.000 0.930 175 K CB 0.096 32.614 32.500 0.030 0.000 0.720 175 K HN 0.361 nan 8.250 nan 0.000 0.450 176 D N 0.858 121.320 120.400 0.103 0.000 2.425 176 D HA 0.012 4.651 4.640 -0.002 0.000 0.247 176 D C -0.574 175.795 176.300 0.116 0.000 1.147 176 D CA 0.231 54.293 54.000 0.104 0.000 0.879 176 D CB 1.389 42.242 40.800 0.089 0.000 1.179 176 D HN -0.209 nan 8.370 nan 0.000 0.456 177 V N 3.157 123.104 119.914 0.054 0.000 2.394 177 V HA 0.286 4.405 4.120 -0.002 0.000 0.282 177 V C 0.612 176.688 176.094 -0.031 0.000 1.031 177 V CA -0.628 61.655 62.300 -0.028 0.000 0.881 177 V CB 1.473 33.251 31.823 -0.075 0.000 0.982 177 V HN 0.374 nan 8.190 nan 0.000 0.451 178 V N 3.070 122.959 119.914 -0.042 0.000 3.046 178 V HA 0.695 4.814 4.120 -0.002 0.000 0.316 178 V C -0.232 175.821 176.094 -0.069 0.000 1.104 178 V CA -0.925 61.359 62.300 -0.027 0.000 1.006 178 V CB 2.079 33.937 31.823 0.060 0.000 1.058 178 V HN 0.433 nan 8.190 nan 0.000 0.440 179 V N 3.512 123.393 119.914 -0.055 0.000 2.439 179 V HA 0.128 4.247 4.120 -0.002 0.000 0.271 179 V C 1.291 177.334 176.094 -0.085 0.000 1.040 179 V CA 0.240 62.499 62.300 -0.069 0.000 1.002 179 V CB 0.585 32.382 31.823 -0.045 0.000 1.000 179 V HN 0.920 nan 8.190 nan 0.000 0.477 180 L N 3.865 124.989 121.223 -0.164 0.000 2.005 180 L HA 0.027 4.366 4.340 -0.002 0.000 0.207 180 L C 1.008 177.790 176.870 -0.146 0.000 1.072 180 L CA 1.665 56.332 54.840 -0.288 0.000 0.744 180 L CB 0.384 42.266 42.059 -0.295 0.000 0.895 180 L HN 0.748 nan 8.230 nan 0.000 0.433 181 T N -1.012 113.483 114.554 -0.099 0.000 3.047 181 T HA 0.348 4.697 4.350 -0.002 0.000 0.340 181 T C -2.784 171.890 174.700 -0.043 0.000 1.421 181 T CA -0.852 61.219 62.100 -0.050 0.000 1.090 181 T CB 1.999 70.844 68.868 -0.039 0.000 1.292 181 T HN -0.177 nan 8.240 nan 0.000 0.480 182 P HA 0.483 nan 4.420 nan 0.000 0.296 182 P C -0.966 176.321 177.300 -0.023 0.000 1.306 182 P CA -0.503 62.581 63.100 -0.026 0.000 0.818 182 P CB 0.783 32.472 31.700 -0.018 0.000 0.969 183 A N 6.181 128.986 122.820 -0.025 0.000 2.563 183 A HA 0.174 4.493 4.320 -0.002 0.000 0.256 183 A C -1.896 175.677 177.584 -0.019 0.000 1.056 183 A CA -0.608 51.415 52.037 -0.023 0.000 0.775 183 A CB -1.431 17.555 19.000 -0.023 0.000 0.973 183 A HN 0.378 nan 8.150 nan 0.000 0.516 184 P HA 0.212 nan 4.420 nan 0.000 0.261 184 P C 0.927 178.217 177.300 -0.016 0.000 1.203 184 P CA 1.697 64.788 63.100 -0.016 0.000 0.767 184 P CB 0.364 32.054 31.700 -0.017 0.000 0.785 185 G N 2.280 111.072 108.800 -0.013 0.000 2.137 185 G HA2 -0.112 3.848 3.960 -0.002 0.000 0.237 185 G HA3 -0.112 3.848 3.960 -0.002 0.000 0.237 185 G C 0.448 175.340 174.900 -0.013 0.000 1.002 185 G CA -0.303 44.789 45.100 -0.013 0.000 0.702 185 G HN 0.863 nan 8.290 nan 0.000 0.515 186 G N -0.693 108.099 108.800 -0.013 0.000 2.462 186 G HA2 0.675 4.635 3.960 -0.002 0.000 0.319 186 G HA3 0.675 4.635 3.960 -0.002 0.000 0.319 186 G C -0.685 174.208 174.900 -0.011 0.000 1.171 186 G CA -0.759 44.333 45.100 -0.013 0.000 0.920 186 G HN 0.001 nan 8.290 nan 0.000 0.499 187 P HA -0.088 nan 4.420 nan 0.000 0.219 187 P C 1.759 179.054 177.300 -0.008 0.000 1.146 187 P CA 1.738 64.833 63.100 -0.008 0.000 0.808 187 P CB 0.288 31.983 31.700 -0.008 0.000 0.779 188 A N -0.247 122.567 122.820 -0.010 0.000 1.903 188 A HA -0.145 4.174 4.320 -0.002 0.000 0.213 188 A C 2.365 179.944 177.584 -0.009 0.000 1.185 188 A CA 1.197 53.227 52.037 -0.011 0.000 0.628 188 A CB -1.075 17.916 19.000 -0.015 0.000 0.830 188 A HN 0.160 nan 8.150 nan 0.000 0.446 189 E N 0.796 120.990 120.200 -0.010 0.000 2.017 189 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 189 E C 1.191 177.788 176.600 -0.005 0.000 0.997 189 E CA 1.490 57.885 56.400 -0.008 0.000 0.804 189 E CB -0.204 29.491 29.700 -0.009 0.000 0.757 189 E HN 0.591 nan 8.360 nan 0.000 0.448 190 K N -0.174 120.222 120.400 -0.006 0.000 2.675 190 K HA -0.040 4.279 4.320 -0.002 0.000 0.194 190 K C 0.812 177.410 176.600 -0.004 0.000 1.029 190 K CA 0.549 56.833 56.287 -0.005 0.000 0.980 190 K CB 0.133 32.629 32.500 -0.006 0.000 0.803 190 K HN 0.110 nan 8.250 nan 0.000 0.493 191 A N -0.126 122.693 122.820 -0.003 0.000 2.628 191 A HA 0.479 4.798 4.320 -0.002 0.000 0.267 191 A C 1.224 178.808 177.584 0.001 0.000 1.159 191 A CA 0.115 52.152 52.037 -0.001 0.000 0.972 191 A CB 0.428 19.427 19.000 -0.002 0.000 1.211 191 A HN 0.317 nan 8.150 nan 0.000 0.576 192 G N -1.078 107.722 108.800 0.000 0.000 2.218 192 G HA2 0.158 4.117 3.960 -0.002 0.000 0.216 192 G HA3 0.158 4.117 3.960 -0.002 0.000 0.216 192 G C 0.544 175.445 174.900 0.002 0.000 0.994 192 G CA 0.051 45.153 45.100 0.003 0.000 0.637 192 G HN 1.721 nan 8.290 nan 0.000 0.505 193 A N 1.247 124.066 122.820 -0.002 0.000 2.492 193 A HA 0.663 4.982 4.320 -0.002 0.000 0.254 193 A C 0.721 178.302 177.584 -0.005 0.000 1.091 193 A CA 0.370 52.403 52.037 -0.006 0.000 0.768 193 A CB 0.245 19.239 19.000 -0.011 0.000 1.028 193 A HN 0.401 nan 8.150 nan 0.000 0.498 194 R N 1.507 122.005 120.500 -0.004 0.000 2.854 194 R HA 0.632 4.971 4.340 -0.002 0.000 0.271 194 R C -0.001 176.303 176.300 0.006 0.000 0.996 194 R CA -0.459 55.643 56.100 0.003 0.000 0.961 194 R CB 1.679 31.985 30.300 0.010 0.000 1.182 194 R HN 0.839 nan 8.270 nan 0.000 0.479 195 A N 0.318 123.149 122.820 0.018 0.000 2.565 195 A HA 0.369 4.688 4.320 -0.002 0.000 0.237 195 A C 1.267 178.889 177.584 0.063 0.000 1.053 195 A CA 1.333 53.392 52.037 0.037 0.000 0.755 195 A CB -0.496 18.538 19.000 0.056 0.000 0.980 195 A HN 0.976 nan 8.150 nan 0.000 0.506 196 G N 1.877 110.733 108.800 0.093 0.000 2.258 196 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.233 196 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.233 196 G C 0.033 174.944 174.900 0.018 0.000 1.006 196 G CA 0.266 45.429 45.100 0.104 0.000 0.620 196 G HN 0.848 nan 8.290 nan 0.000 0.511 197 D N 0.818 121.204 120.400 -0.024 0.000 2.472 197 D HA 0.397 5.036 4.640 -0.002 0.000 0.237 197 D C 0.669 176.884 176.300 -0.142 0.000 1.141 197 D CA 0.225 54.166 54.000 -0.098 0.000 0.875 197 D CB 1.563 42.324 40.800 -0.065 0.000 1.192 197 D HN 0.216 nan 8.370 nan 0.000 0.450 198 V N 3.950 123.680 119.914 -0.308 0.000 2.465 198 V HA 0.200 4.319 4.120 -0.002 0.000 0.279 198 V C 0.672 176.679 176.094 -0.145 0.000 1.045 198 V CA -0.671 61.470 62.300 -0.265 0.000 0.938 198 V CB 1.161 32.762 31.823 -0.371 0.000 0.986 198 V HN 0.347 nan 8.190 nan 0.000 0.467 199 I N 5.516 126.048 120.570 -0.064 0.000 2.337 199 I HA 0.128 4.297 4.170 -0.002 0.000 0.291 199 I C 0.930 177.056 176.117 0.015 0.000 1.046 199 I CA 0.041 61.325 61.300 -0.026 0.000 1.324 199 I CB 1.333 39.314 38.000 -0.031 0.000 1.409 199 I HN 0.441 nan 8.210 nan 0.000 0.494 200 V N 3.769 123.706 119.914 0.039 0.000 2.492 200 V HA 0.034 4.153 4.120 -0.002 0.000 0.241 200 V C 0.849 176.969 176.094 0.043 0.000 1.041 200 V CA 1.170 63.509 62.300 0.065 0.000 1.057 200 V CB 0.001 31.885 31.823 0.102 0.000 0.711 200 V HN 0.904 nan 8.190 nan 0.000 0.468 201 T N -1.455 113.117 114.554 0.031 0.000 2.942 201 T HA 0.612 4.961 4.350 -0.002 0.000 0.327 201 T C -1.433 173.277 174.700 0.016 0.000 1.360 201 T CA -0.492 61.622 62.100 0.024 0.000 1.055 201 T CB 2.083 70.965 68.868 0.025 0.000 1.261 201 T HN -0.036 nan 8.240 nan 0.000 0.485 202 V N 3.078 123.000 119.914 0.013 0.000 2.325 202 V HA 0.510 4.629 4.120 -0.002 0.000 0.280 202 V C 0.138 176.239 176.094 0.012 0.000 1.016 202 V CA -0.481 61.824 62.300 0.009 0.000 0.818 202 V CB 0.524 32.350 31.823 0.005 0.000 1.019 202 V HN 1.160 nan 8.190 nan 0.000 0.434 203 D N 3.755 124.162 120.400 0.011 0.000 3.099 203 D HA -0.183 4.456 4.640 -0.002 0.000 0.213 203 D C 1.292 177.600 176.300 0.014 0.000 1.121 203 D CA 1.797 55.804 54.000 0.012 0.000 0.951 203 D CB -1.097 39.710 40.800 0.011 0.000 1.102 203 D HN 1.347 nan 8.370 nan 0.000 0.423 204 G N -1.275 107.534 108.800 0.015 0.000 2.254 204 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.225 204 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.225 204 G C 0.431 175.342 174.900 0.019 0.000 1.003 204 G CA 0.393 45.503 45.100 0.017 0.000 0.622 204 G HN 0.418 nan 8.290 nan 0.000 0.507 205 T N 2.685 117.250 114.554 0.019 0.000 2.752 205 T HA 0.585 4.934 4.350 -0.002 0.000 0.295 205 T C 0.847 175.562 174.700 0.024 0.000 0.923 205 T CA 0.551 62.664 62.100 0.022 0.000 1.112 205 T CB 1.296 70.177 68.868 0.022 0.000 0.884 205 T HN 1.314 nan 8.240 nan 0.000 0.525 206 A N 2.836 125.672 122.820 0.027 0.000 2.466 206 A HA 0.334 4.653 4.320 -0.002 0.000 0.238 206 A C 1.484 179.087 177.584 0.032 0.000 1.074 206 A CA -0.307 51.749 52.037 0.031 0.000 0.774 206 A CB 0.143 19.162 19.000 0.032 0.000 1.015 206 A HN 1.064 nan 8.150 nan 0.000 0.498 207 V N -1.217 118.717 119.914 0.034 0.000 3.528 207 V HA 0.270 4.389 4.120 -0.002 0.000 0.294 207 V C 0.598 176.720 176.094 0.047 0.000 1.404 207 V CA 0.028 62.349 62.300 0.034 0.000 1.065 207 V CB -0.586 31.247 31.823 0.018 0.000 0.904 207 V HN 0.642 nan 8.190 nan 0.000 0.435 208 K N 1.408 121.838 120.400 0.051 0.000 2.412 208 K HA 0.397 4.716 4.320 -0.002 0.000 0.281 208 K C 1.332 177.968 176.600 0.060 0.000 1.027 208 K CA 1.071 57.394 56.287 0.060 0.000 0.989 208 K CB 0.784 33.316 32.500 0.053 0.000 0.935 208 K HN 0.745 nan 8.250 nan 0.000 0.475 209 G N 2.766 111.609 108.800 0.070 0.000 2.225 209 G HA2 -0.281 3.679 3.960 -0.002 0.000 0.254 209 G HA3 -0.281 3.679 3.960 -0.002 0.000 0.254 209 G C 0.236 175.179 174.900 0.072 0.000 0.988 209 G CA 0.017 45.149 45.100 0.053 0.000 0.625 209 G HN 0.520 nan 8.290 nan 0.000 0.527 210 L N 1.807 123.085 121.223 0.090 0.000 2.436 210 L HA 0.528 4.867 4.340 -0.002 0.000 0.265 210 L C 1.620 178.578 176.870 0.145 0.000 1.168 210 L CA 0.224 55.121 54.840 0.095 0.000 0.815 210 L CB 1.126 43.225 42.059 0.066 0.000 1.109 210 L HN 0.489 nan 8.230 nan 0.000 0.462 211 S N 2.115 117.897 115.700 0.136 0.000 2.600 211 S HA 0.190 4.659 4.470 -0.002 0.000 0.265 211 S C 1.002 175.633 174.600 0.052 0.000 1.325 211 S CA -0.547 57.756 58.200 0.171 0.000 1.002 211 S CB 0.760 64.086 63.200 0.210 0.000 0.921 211 S HN 0.588 nan 8.310 nan 0.000 0.554 212 L N 0.682 121.855 121.223 -0.083 0.000 2.131 212 L HA -0.008 4.331 4.340 -0.002 0.000 0.206 212 L C 2.214 178.970 176.870 -0.190 0.000 1.087 212 L CA 1.089 55.754 54.840 -0.292 0.000 0.767 212 L CB -0.630 41.110 42.059 -0.532 0.000 0.917 212 L HN 0.794 nan 8.230 nan 0.000 0.441 213 Y N 0.218 120.519 120.300 0.003 0.000 2.207 213 Y HA -0.275 4.274 4.550 -0.002 0.000 0.287 213 Y C 2.370 178.273 175.900 0.004 0.000 1.156 213 Y CA 1.030 59.133 58.100 0.006 0.000 1.182 213 Y CB -0.332 38.137 38.460 0.015 0.000 0.979 213 Y HN 0.214 nan 8.280 nan 0.000 0.521 214 D N -0.380 120.115 120.400 0.159 0.000 2.084 214 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 214 D C 2.368 178.697 176.300 0.048 0.000 0.985 214 D CA 1.369 55.426 54.000 0.095 0.000 0.826 214 D CB -0.552 40.301 40.800 0.089 0.000 0.978 214 D HN 0.084 nan 8.370 nan 0.000 0.456 215 V N 0.882 120.805 119.914 0.015 0.000 2.332 215 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 215 V C 2.351 178.435 176.094 -0.017 0.000 1.055 215 V CA 1.862 64.153 62.300 -0.014 0.000 1.038 215 V CB -0.631 31.160 31.823 -0.053 0.000 0.651 215 V HN 0.136 nan 8.190 nan 0.000 0.450 216 S N -0.126 115.563 115.700 -0.019 0.000 2.419 216 S HA -0.187 4.283 4.470 -0.002 0.000 0.233 216 S C 1.640 176.249 174.600 0.016 0.000 1.016 216 S CA 1.365 59.559 58.200 -0.009 0.000 0.974 216 S CB -0.374 62.825 63.200 -0.001 0.000 0.786 216 S HN 0.647 nan 8.310 nan 0.000 0.492 217 D N 1.464 121.884 120.400 0.033 0.000 2.224 217 D HA 0.036 4.675 4.640 -0.002 0.000 0.205 217 D C 1.755 178.068 176.300 0.023 0.000 0.965 217 D CA 0.632 54.653 54.000 0.035 0.000 0.852 217 D CB -0.161 40.668 40.800 0.049 0.000 0.947 217 D HN 0.350 nan 8.370 nan 0.000 0.494 218 L N 0.207 121.441 121.223 0.017 0.000 2.179 218 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 218 L C 2.489 179.363 176.870 0.006 0.000 1.096 218 L CA 0.347 55.195 54.840 0.012 0.000 0.779 218 L CB -0.153 41.913 42.059 0.012 0.000 0.922 218 L HN -0.008 nan 8.230 nan 0.000 0.443 219 L N -0.566 120.657 121.223 0.000 0.000 2.027 219 L HA -0.127 4.213 4.340 -0.002 0.000 0.206 219 L C 1.005 177.874 176.870 -0.001 0.000 1.074 219 L CA 0.825 55.662 54.840 -0.005 0.000 0.745 219 L CB -0.381 41.669 42.059 -0.015 0.000 0.898 219 L HN 0.335 nan 8.230 nan 0.000 0.433 220 Q N -0.363 119.440 119.800 0.004 0.000 2.373 220 Q HA 0.409 4.748 4.340 -0.002 0.000 0.255 220 Q C 0.164 176.169 176.000 0.008 0.000 0.980 220 Q CA 0.277 56.084 55.803 0.007 0.000 0.882 220 Q CB 1.208 29.952 28.738 0.011 0.000 1.249 220 Q HN 0.284 nan 8.270 nan 0.000 0.438 221 G N 1.071 109.875 108.800 0.007 0.000 2.793 221 G HA2 0.366 4.325 3.960 -0.002 0.000 0.248 221 G HA3 0.366 4.325 3.960 -0.002 0.000 0.248 221 G C -1.478 173.426 174.900 0.006 0.000 1.198 221 G CA -0.649 44.455 45.100 0.007 0.000 0.865 221 G HN 0.673 nan 8.290 nan 0.000 0.534 222 E N -0.730 119.473 120.200 0.005 0.000 2.316 222 E HA 0.705 5.054 4.350 -0.002 0.000 0.258 222 E C -0.100 176.501 176.600 0.002 0.000 0.952 222 E CA -0.774 55.628 56.400 0.004 0.000 0.818 222 E CB 1.902 31.604 29.700 0.004 0.000 1.260 222 E HN 0.762 nan 8.360 nan 0.000 0.416 223 A N 1.458 124.279 122.820 0.002 0.000 2.520 223 A HA 0.147 4.466 4.320 -0.002 0.000 0.245 223 A C 0.118 177.702 177.584 0.001 0.000 1.072 223 A CA 0.604 52.641 52.037 0.000 0.000 0.761 223 A CB -0.477 18.523 19.000 -0.000 0.000 1.004 223 A HN 0.803 nan 8.150 nan 0.000 0.499 224 D N -0.019 120.381 120.400 -0.000 0.000 2.839 224 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 224 D C 0.544 176.845 176.300 0.001 0.000 0.988 224 D CA 1.416 55.416 54.000 0.000 0.000 1.009 224 D CB -1.683 39.117 40.800 0.000 0.000 1.067 224 D HN 0.867 nan 8.370 nan 0.000 0.444 225 S N -0.272 115.429 115.700 0.001 0.000 2.686 225 S HA 0.639 5.108 4.470 -0.002 0.000 0.270 225 S C 0.259 174.860 174.600 0.002 0.000 1.194 225 S CA -0.512 57.689 58.200 0.002 0.000 0.990 225 S CB 2.200 65.402 63.200 0.003 0.000 1.029 225 S HN 0.183 nan 8.310 nan 0.000 0.560 226 Q N -1.113 118.688 119.800 0.002 0.000 2.528 226 Q HA 0.842 5.181 4.340 -0.002 0.000 0.289 226 Q C -1.724 174.278 176.000 0.003 0.000 1.091 226 Q CA -1.042 54.762 55.803 0.002 0.000 0.797 226 Q CB 2.355 31.094 28.738 0.002 0.000 1.466 226 Q HN 0.529 nan 8.270 nan 0.000 0.436 227 V N 0.817 120.733 119.914 0.003 0.000 2.903 227 V HA 0.226 4.345 4.120 -0.002 0.000 0.289 227 V C -1.811 174.285 176.094 0.003 0.000 1.355 227 V CA -0.467 61.835 62.300 0.003 0.000 0.953 227 V CB 2.028 33.852 31.823 0.003 0.000 1.102 227 V HN 0.843 nan 8.190 nan 0.000 0.435 228 E N 6.140 126.343 120.200 0.005 0.000 2.191 228 E HA 0.735 5.084 4.350 -0.002 0.000 0.278 228 E C -1.898 174.706 176.600 0.007 0.000 0.972 228 E CA -0.571 55.833 56.400 0.006 0.000 0.804 228 E CB 2.216 31.921 29.700 0.008 0.000 1.110 228 E HN 0.466 nan 8.360 nan 0.000 0.394 229 V N 3.977 123.895 119.914 0.007 0.000 2.623 229 V HA 0.254 4.373 4.120 -0.002 0.000 0.304 229 V C -0.663 175.439 176.094 0.012 0.000 1.054 229 V CA -0.848 61.456 62.300 0.007 0.000 0.882 229 V CB 1.996 33.819 31.823 0.000 0.000 1.002 229 V HN 0.619 nan 8.190 nan 0.000 0.424 230 V N 6.579 126.504 119.914 0.018 0.000 2.384 230 V HA 0.584 4.703 4.120 -0.002 0.000 0.287 230 V C -0.065 176.049 176.094 0.035 0.000 1.020 230 V CA -0.357 61.960 62.300 0.029 0.000 0.850 230 V CB 1.159 33.004 31.823 0.035 0.000 0.987 230 V HN 0.741 nan 8.190 nan 0.000 0.436 231 L N 3.295 124.540 121.223 0.037 0.000 2.293 231 L HA 0.832 5.171 4.340 -0.002 0.000 0.264 231 L C -0.185 176.749 176.870 0.105 0.000 1.029 231 L CA -0.889 53.970 54.840 0.032 0.000 0.897 231 L CB 1.474 43.523 42.059 -0.016 0.000 1.497 231 L HN 0.828 nan 8.230 nan 0.000 0.495 232 H N -0.516 118.563 119.070 0.015 0.000 3.137 232 H HA 0.509 5.064 4.556 -0.002 0.000 0.336 232 H C -1.424 173.917 175.328 0.021 0.000 1.055 232 H CA -0.623 55.435 56.048 0.017 0.000 1.349 232 H CB 1.403 31.174 29.762 0.017 0.000 1.939 232 H HN 0.972 nan 8.280 nan 0.000 0.487 233 A N 5.435 128.312 122.820 0.095 0.000 2.584 233 A HA 0.184 4.503 4.320 -0.002 0.000 0.239 233 A C -2.176 175.463 177.584 0.092 0.000 1.043 233 A CA -0.697 51.375 52.037 0.059 0.000 0.756 233 A CB -0.531 18.532 19.000 0.105 0.000 0.963 233 A HN 0.566 nan 8.150 nan 0.000 0.511 234 P HA 0.126 nan 4.420 nan 0.000 0.264 234 P C 1.101 178.493 177.300 0.154 0.000 1.183 234 P CA 1.654 64.788 63.100 0.056 0.000 0.763 234 P CB 0.460 32.173 31.700 0.022 0.000 0.807 235 G N 2.396 111.333 108.800 0.229 0.000 2.245 235 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.264 235 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.264 235 G C 0.428 175.383 174.900 0.091 0.000 0.985 235 G CA 0.171 45.350 45.100 0.132 0.000 0.625 235 G HN 0.892 nan 8.290 nan 0.000 0.536 236 A N 0.521 123.433 122.820 0.153 0.000 3.056 236 A HA 0.768 5.087 4.320 -0.002 0.000 0.328 236 A C -0.644 176.825 177.584 -0.191 0.000 1.233 236 A CA -0.375 51.690 52.037 0.046 0.000 0.965 236 A CB 0.750 19.806 19.000 0.092 0.000 1.123 236 A HN 0.119 nan 8.150 nan 0.000 0.502 237 P HA -0.130 nan 4.420 nan 0.000 0.219 237 P C 1.554 178.566 177.300 -0.480 0.000 1.146 237 P CA 1.539 64.059 63.100 -0.966 0.000 0.808 237 P CB 0.346 31.781 31.700 -0.442 0.000 0.779 238 S N -1.125 114.436 115.700 -0.232 0.000 2.406 238 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 238 S C 1.142 175.706 174.600 -0.060 0.000 1.030 238 S CA 0.182 58.316 58.200 -0.111 0.000 0.958 238 S CB -1.201 61.960 63.200 -0.064 0.000 0.811 238 S HN 0.178 nan 8.310 nan 0.000 0.489 239 N N 3.258 121.935 118.700 -0.039 0.000 2.576 239 N HA -0.045 4.694 4.740 -0.002 0.000 0.307 239 N C -0.398 175.155 175.510 0.073 0.000 1.213 239 N CA 0.164 53.231 53.050 0.028 0.000 1.156 239 N CB -0.187 38.334 38.487 0.056 0.000 1.463 239 N HN 0.337 nan 8.380 nan 0.000 0.504 240 T N 0.218 114.801 114.554 0.048 0.000 2.767 240 T HA 0.464 4.813 4.350 -0.002 0.000 0.284 240 T C -0.060 174.672 174.700 0.054 0.000 0.973 240 T CA -0.972 61.171 62.100 0.072 0.000 0.996 240 T CB 1.209 70.114 68.868 0.061 0.000 0.927 240 T HN 0.024 nan 8.240 nan 0.000 0.456 241 R N 2.981 123.517 120.500 0.061 0.000 2.437 241 R HA 0.482 4.821 4.340 -0.002 0.000 0.310 241 R C -0.439 175.881 176.300 0.033 0.000 0.955 241 R CA -0.578 55.546 56.100 0.040 0.000 0.851 241 R CB 1.792 32.113 30.300 0.034 0.000 1.161 241 R HN 0.858 nan 8.270 nan 0.000 0.446 242 T N 4.200 118.769 114.554 0.025 0.000 2.799 242 T HA 0.504 4.853 4.350 -0.002 0.000 0.286 242 T C 0.345 175.053 174.700 0.014 0.000 0.973 242 T CA -0.514 61.597 62.100 0.019 0.000 1.035 242 T CB 1.018 69.897 68.868 0.017 0.000 0.932 242 T HN 0.246 nan 8.240 nan 0.000 0.469 243 L N 3.926 125.156 121.223 0.011 0.000 2.377 243 L HA 0.343 4.682 4.340 -0.002 0.000 0.270 243 L C 0.208 177.080 176.870 0.005 0.000 0.991 243 L CA -0.914 53.930 54.840 0.007 0.000 0.851 243 L CB 1.342 43.403 42.059 0.004 0.000 1.218 243 L HN 0.650 nan 8.230 nan 0.000 0.420 244 Q N 5.143 124.945 119.800 0.005 0.000 2.295 244 Q HA 0.622 4.961 4.340 -0.002 0.000 0.259 244 Q C -1.009 174.992 176.000 0.002 0.000 0.976 244 Q CA -0.246 55.559 55.803 0.004 0.000 0.923 244 Q CB 1.329 30.070 28.738 0.004 0.000 1.185 244 Q HN 0.540 nan 8.270 nan 0.000 0.410 245 L N 1.214 122.437 121.223 0.001 0.000 2.370 245 L HA 0.559 4.898 4.340 -0.002 0.000 0.266 245 L C -0.245 176.624 176.870 -0.001 0.000 1.002 245 L CA -1.109 53.731 54.840 -0.001 0.000 0.818 245 L CB 2.061 44.118 42.059 -0.003 0.000 1.325 245 L HN 0.474 nan 8.230 nan 0.000 0.418 246 T N 1.341 115.894 114.554 -0.002 0.000 2.743 246 T HA 0.295 4.644 4.350 -0.002 0.000 0.293 246 T C 0.258 174.956 174.700 -0.003 0.000 0.945 246 T CA -0.498 61.601 62.100 -0.002 0.000 1.030 246 T CB 0.403 69.270 68.868 -0.002 0.000 0.912 246 T HN 0.402 nan 8.240 nan 0.000 0.483 247 R N 3.552 124.051 120.500 -0.002 0.000 2.486 247 R HA 0.106 4.445 4.340 -0.002 0.000 0.303 247 R C 0.104 176.403 176.300 -0.003 0.000 0.958 247 R CA 0.520 56.618 56.100 -0.002 0.000 1.077 247 R CB 0.157 30.457 30.300 -0.001 0.000 0.921 247 R HN 0.638 nan 8.270 nan 0.000 0.406 248 Q N 2.252 122.050 119.800 -0.004 0.000 2.340 248 Q HA 0.264 4.603 4.340 -0.002 0.000 0.276 248 Q C -1.232 174.764 176.000 -0.006 0.000 1.048 248 Q CA -0.984 54.816 55.803 -0.005 0.000 0.832 248 Q CB 2.764 31.498 28.738 -0.006 0.000 1.373 248 Q HN 0.285 nan 8.270 nan 0.000 0.409 249 K N 1.346 121.742 120.400 -0.005 0.000 2.349 249 K HA 0.291 4.611 4.320 -0.002 0.000 0.289 249 K C -0.986 175.609 176.600 -0.008 0.000 1.064 249 K CA -0.093 56.191 56.287 -0.006 0.000 0.947 249 K CB 0.666 33.163 32.500 -0.005 0.000 1.007 249 K HN 0.280 nan 8.250 nan 0.000 0.478 250 V N 3.605 123.513 119.914 -0.010 0.000 2.313 250 V HA 0.133 4.252 4.120 -0.002 0.000 0.278 250 V C 0.066 176.151 176.094 -0.014 0.000 1.017 250 V CA -0.771 61.522 62.300 -0.013 0.000 0.823 250 V CB 1.453 33.267 31.823 -0.014 0.000 1.010 250 V HN 0.694 nan 8.190 nan 0.000 0.443 251 T N 6.488 121.032 114.554 -0.016 0.000 2.771 251 T HA 0.577 4.926 4.350 -0.002 0.000 0.291 251 T C -0.030 174.655 174.700 -0.024 0.000 0.954 251 T CA -0.008 62.081 62.100 -0.018 0.000 1.045 251 T CB 0.401 69.259 68.868 -0.018 0.000 0.917 251 T HN 0.404 nan 8.240 nan 0.000 0.484 252 I N 4.434 124.987 120.570 -0.029 0.000 2.315 252 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 252 I C 0.507 176.595 176.117 -0.047 0.000 1.006 252 I CA -0.731 60.546 61.300 -0.037 0.000 1.265 252 I CB 1.053 39.029 38.000 -0.040 0.000 1.387 252 I HN 0.503 nan 8.210 nan 0.000 0.475 253 N N 9.608 128.278 118.700 -0.049 0.000 2.405 253 N HA 0.142 4.881 4.740 -0.002 0.000 0.260 253 N C -1.552 173.909 175.510 -0.081 0.000 1.152 253 N CA -1.561 51.455 53.050 -0.058 0.000 0.948 253 N CB 0.933 39.390 38.487 -0.051 0.000 1.111 253 N HN 0.258 nan 8.380 nan 0.000 0.485 254 P HA -0.155 nan 4.420 nan 0.000 0.216 254 P C -0.412 176.789 177.300 -0.165 0.000 1.157 254 P CA 1.121 64.135 63.100 -0.144 0.000 0.880 254 P CB 0.303 31.923 31.700 -0.133 0.000 0.791 255 V N -2.456 117.385 119.914 -0.122 0.000 2.971 255 V HA 0.468 4.587 4.120 -0.002 0.000 0.309 255 V C -0.337 175.714 176.094 -0.072 0.000 1.130 255 V CA -0.482 61.747 62.300 -0.119 0.000 0.964 255 V CB 2.360 34.114 31.823 -0.116 0.000 1.029 255 V HN -0.116 nan 8.190 nan 0.000 0.427 256 T N 4.022 118.535 114.554 -0.067 0.000 2.900 256 T HA 0.877 5.226 4.350 -0.002 0.000 0.295 256 T C -1.464 173.244 174.700 0.013 0.000 1.044 256 T CA -0.337 61.736 62.100 -0.045 0.000 0.995 256 T CB 1.446 70.306 68.868 -0.013 0.000 1.072 256 T HN 0.786 nan 8.240 nan 0.000 0.473 257 F N 0.007 119.909 119.950 -0.079 0.000 2.693 257 F HA 0.835 5.361 4.527 -0.002 0.000 0.309 257 F C -0.918 174.895 175.800 0.022 0.000 1.129 257 F CA -0.693 57.261 58.000 -0.078 0.000 0.948 257 F CB 1.560 40.451 39.000 -0.182 0.000 1.315 257 F HN 0.621 nan 8.300 nan 0.000 0.447 258 T N 0.325 115.083 114.554 0.340 0.000 2.749 258 T HA 0.596 4.945 4.350 -0.002 0.000 0.310 258 T C -1.631 173.239 174.700 0.282 0.000 1.496 258 T CA -0.402 61.834 62.100 0.226 0.000 1.006 258 T CB 1.714 70.636 68.868 0.090 0.000 1.457 258 T HN 0.929 nan 8.240 nan 0.000 0.497 259 T N 1.869 116.537 114.554 0.191 0.000 2.829 259 T HA 0.548 4.897 4.350 -0.002 0.000 0.282 259 T C -0.451 174.309 174.700 0.099 0.000 0.990 259 T CA -0.363 61.826 62.100 0.148 0.000 1.028 259 T CB 0.356 69.295 68.868 0.119 0.000 0.951 259 T HN 0.718 nan 8.240 nan 0.000 0.460 260 c N 2.868 121.523 118.600 0.093 0.000 2.281 260 c HA 0.701 5.271 4.570 -0.002 0.000 0.325 260 c C 0.960 175.077 174.090 0.045 0.000 1.282 260 c CA -0.557 55.805 56.329 0.055 0.000 1.640 260 c CB 0.360 42.900 42.510 0.049 0.000 2.288 260 c HN 0.889 nan 8.230 nan 0.000 0.507 261 S N 1.734 117.451 115.700 0.028 0.000 2.638 261 S HA 0.424 4.893 4.470 -0.002 0.000 0.298 261 S C 0.334 174.942 174.600 0.014 0.000 1.111 261 S CA -0.330 57.883 58.200 0.022 0.000 1.027 261 S CB 0.462 63.673 63.200 0.018 0.000 1.064 261 S HN 0.946 nan 8.310 nan 0.000 0.525 262 N N -0.203 118.504 118.700 0.012 0.000 2.725 262 N HA -0.149 4.590 4.740 -0.002 0.000 0.249 262 N C -0.525 174.990 175.510 0.009 0.000 1.103 262 N CA 0.274 53.328 53.050 0.007 0.000 0.707 262 N CB -1.306 37.183 38.487 0.004 0.000 1.043 262 N HN 0.229 nan 8.380 nan 0.000 0.553 263 V N 0.608 120.530 119.914 0.014 0.000 2.763 263 V HA 0.263 4.382 4.120 -0.002 0.000 0.306 263 V C 1.282 177.384 176.094 0.014 0.000 1.059 263 V CA 0.229 62.541 62.300 0.019 0.000 1.138 263 V CB 0.885 32.727 31.823 0.031 0.000 0.940 263 V HN 0.397 nan 8.190 nan 0.000 0.489 264 A N 4.263 127.093 122.820 0.017 0.000 2.498 264 A HA 0.486 4.805 4.320 -0.002 0.000 0.239 264 A C 1.580 179.175 177.584 0.018 0.000 1.068 264 A CA 0.336 52.383 52.037 0.016 0.000 0.766 264 A CB 0.144 19.154 19.000 0.016 0.000 1.003 264 A HN 1.406 nan 8.150 nan 0.000 0.497 265 A N 2.623 125.450 122.820 0.011 0.000 1.917 265 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 265 A C 2.352 179.945 177.584 0.016 0.000 1.182 265 A CA 2.569 54.610 52.037 0.006 0.000 0.633 265 A CB -1.033 17.968 19.000 0.002 0.000 0.819 265 A HN 1.847 nan 8.150 nan 0.000 0.448 266 A N -0.950 121.887 122.820 0.028 0.000 2.070 266 A HA 0.227 4.546 4.320 -0.002 0.000 0.220 266 A C 2.123 179.757 177.584 0.082 0.000 1.159 266 A CA 1.899 53.964 52.037 0.046 0.000 0.656 266 A CB -0.547 18.476 19.000 0.039 0.000 0.800 266 A HN 1.193 nan 8.150 nan 0.000 0.453 267 A N -1.381 121.493 122.820 0.090 0.000 2.390 267 A HA 0.551 4.870 4.320 -0.002 0.000 0.232 267 A C 0.586 178.292 177.584 0.203 0.000 1.233 267 A CA -0.293 51.843 52.037 0.166 0.000 0.907 267 A CB 0.002 19.081 19.000 0.132 0.000 0.967 267 A HN 0.357 nan 8.150 nan 0.000 0.512 268 L N 1.865 123.116 121.223 0.048 0.000 2.334 268 L HA 0.320 4.659 4.340 -0.002 0.000 0.277 268 L C -1.943 174.724 176.870 -0.338 0.000 1.075 268 L CA -2.243 52.524 54.840 -0.121 0.000 0.804 268 L CB 1.303 43.309 42.059 -0.087 0.000 1.174 268 L HN 0.098 nan 8.230 nan 0.000 0.438 269 P HA 0.059 nan 4.420 nan 0.000 0.273 269 P C -2.625 174.474 177.300 -0.335 0.000 1.252 269 P CA -0.911 61.625 63.100 -0.940 0.000 0.809 269 P CB -0.503 30.591 31.700 -1.011 0.000 1.017 270 P HA 0.386 nan 4.420 nan 0.000 0.247 270 P C 0.246 177.494 177.300 -0.086 0.000 1.683 270 P CA 0.197 63.239 63.100 -0.096 0.000 1.143 270 P CB 0.298 31.977 31.700 -0.036 0.000 1.577 271 G N 2.144 110.890 108.800 -0.091 0.000 3.290 271 G HA2 0.077 4.036 3.960 -0.002 0.000 0.220 271 G HA3 0.077 4.036 3.960 -0.002 0.000 0.220 271 G C 0.192 175.047 174.900 -0.076 0.000 0.940 271 G CA -0.043 45.015 45.100 -0.070 0.000 0.884 271 G HN 0.619 nan 8.290 nan 0.000 0.649 272 A N 0.754 123.514 122.820 -0.100 0.000 2.537 272 A HA 0.586 4.905 4.320 -0.002 0.000 0.260 272 A C 1.223 178.772 177.584 -0.058 0.000 1.082 272 A CA 1.215 53.195 52.037 -0.095 0.000 0.765 272 A CB 0.360 19.289 19.000 -0.118 0.000 1.019 272 A HN 1.731 nan 8.150 nan 0.000 0.507 273 A N 3.223 126.015 122.820 -0.047 0.000 2.797 273 A HA 0.551 4.870 4.320 -0.002 0.000 0.287 273 A C 0.388 177.958 177.584 -0.024 0.000 1.369 273 A CA -0.061 51.958 52.037 -0.031 0.000 0.968 273 A CB -0.386 18.599 19.000 -0.025 0.000 1.069 273 A HN 0.822 nan 8.150 nan 0.000 0.571 274 K N -0.497 119.887 120.400 -0.026 0.000 2.848 274 K HA 0.031 4.350 4.320 -0.002 0.000 0.308 274 K C -1.018 175.573 176.600 -0.015 0.000 1.197 274 K CA -0.221 56.057 56.287 -0.015 0.000 1.000 274 K CB 0.358 32.852 32.500 -0.010 0.000 1.360 274 K HN 0.392 nan 8.250 nan 0.000 0.413 275 Q N 2.493 122.289 119.800 -0.007 0.000 2.639 275 Q HA 0.125 4.464 4.340 -0.002 0.000 0.301 275 Q C -0.520 175.486 176.000 0.011 0.000 1.029 275 Q CA 0.129 55.931 55.803 -0.002 0.000 0.936 275 Q CB 0.314 29.051 28.738 -0.001 0.000 1.354 275 Q HN 0.224 nan 8.270 nan 0.000 0.417 276 Q N 0.831 120.639 119.800 0.014 0.000 2.356 276 Q HA 0.598 4.937 4.340 -0.002 0.000 0.270 276 Q C -1.372 174.657 176.000 0.047 0.000 1.058 276 Q CA -0.490 55.334 55.803 0.034 0.000 0.802 276 Q CB 1.911 30.669 28.738 0.033 0.000 1.303 276 Q HN 0.363 nan 8.270 nan 0.000 0.444 277 L N 1.087 122.359 121.223 0.081 0.000 2.386 277 L HA 0.681 5.020 4.340 -0.002 0.000 0.271 277 L C -0.017 176.945 176.870 0.154 0.000 0.993 277 L CA -0.978 53.938 54.840 0.127 0.000 0.819 277 L CB 2.087 44.241 42.059 0.159 0.000 1.294 277 L HN 0.729 nan 8.230 nan 0.000 0.414 278 G N 1.458 110.360 108.800 0.170 0.000 2.320 278 G HA2 0.335 4.294 3.960 -0.002 0.000 0.300 278 G HA3 0.335 4.294 3.960 -0.002 0.000 0.300 278 G C -1.491 173.552 174.900 0.239 0.000 1.126 278 G CA -0.106 45.104 45.100 0.182 0.000 0.896 278 G HN 0.462 nan 8.290 nan 0.000 0.436 279 Y N 3.392 123.758 120.300 0.111 0.000 2.330 279 Y HA 0.596 5.145 4.550 -0.002 0.000 0.336 279 Y C -0.758 175.195 175.900 0.089 0.000 1.036 279 Y CA -0.909 57.246 58.100 0.092 0.000 1.125 279 Y CB 1.907 40.410 38.460 0.072 0.000 1.194 279 Y HN 0.358 nan 8.280 nan 0.000 0.469 280 V N 7.188 126.647 119.914 -0.758 0.000 2.482 280 V HA 0.425 4.544 4.120 -0.002 0.000 0.295 280 V C -0.772 174.849 176.094 -0.789 0.000 1.026 280 V CA -0.918 61.011 62.300 -0.617 0.000 0.856 280 V CB 1.319 32.901 31.823 -0.402 0.000 1.001 280 V HN 0.643 nan 8.190 nan 0.000 0.424 281 R N 4.651 124.779 120.500 -0.621 0.000 2.202 281 R HA 0.521 4.860 4.340 -0.002 0.000 0.334 281 R C -1.131 175.036 176.300 -0.221 0.000 1.036 281 R CA -0.261 55.641 56.100 -0.330 0.000 0.878 281 R CB 0.615 30.861 30.300 -0.091 0.000 1.067 281 R HN 0.756 nan 8.270 nan 0.000 0.457 282 L N 4.583 125.682 121.223 -0.207 0.000 2.337 282 L HA 0.474 4.813 4.340 -0.002 0.000 0.269 282 L C 0.096 176.815 176.870 -0.252 0.000 1.018 282 L CA -0.231 54.455 54.840 -0.256 0.000 0.876 282 L CB 1.508 43.416 42.059 -0.252 0.000 1.236 282 L HN 0.922 nan 8.230 nan 0.000 0.436 283 A N 2.920 125.603 122.820 -0.228 0.000 2.081 283 A HA 0.209 4.528 4.320 -0.002 0.000 0.214 283 A C 0.817 178.285 177.584 -0.194 0.000 1.158 283 A CA 0.816 52.757 52.037 -0.160 0.000 0.724 283 A CB 0.216 19.157 19.000 -0.099 0.000 0.826 283 A HN 0.613 nan 8.150 nan 0.000 0.463 284 T N -2.308 112.042 114.554 -0.341 0.000 2.775 284 T HA 0.505 4.854 4.350 -0.002 0.000 0.320 284 T C -2.099 172.285 174.700 -0.526 0.000 1.597 284 T CA -0.591 61.334 62.100 -0.292 0.000 1.022 284 T CB 0.516 69.318 68.868 -0.111 0.000 1.485 284 T HN 0.068 nan 8.240 nan 0.000 0.494 285 F N 4.129 124.055 119.950 -0.039 0.000 2.332 285 F HA 0.514 5.040 4.527 -0.002 0.000 0.368 285 F C 0.960 176.741 175.800 -0.032 0.000 1.110 285 F CA -0.599 57.375 58.000 -0.044 0.000 1.087 285 F CB 0.879 39.844 39.000 -0.059 0.000 1.235 285 F HN 0.651 nan 8.300 nan 0.000 0.470 286 N N -0.832 117.910 118.700 0.069 0.000 3.387 286 N HA 0.275 5.014 4.740 -0.002 0.000 0.322 286 N C 0.165 175.694 175.510 0.032 0.000 1.588 286 N CA -0.705 52.372 53.050 0.045 0.000 0.778 286 N CB 1.158 39.650 38.487 0.009 0.000 1.883 286 N HN 0.221 nan 8.380 nan 0.000 0.628 287 S N -0.515 115.197 115.700 0.020 0.000 2.447 287 S HA -0.056 4.413 4.470 -0.002 0.000 0.233 287 S C 0.946 175.549 174.600 0.005 0.000 1.006 287 S CA 0.612 58.822 58.200 0.015 0.000 0.957 287 S CB -0.506 62.702 63.200 0.014 0.000 0.773 287 S HN 0.490 nan 8.310 nan 0.000 0.507 288 N N 0.900 119.596 118.700 -0.007 0.000 2.388 288 N HA 0.088 4.827 4.740 -0.002 0.000 0.176 288 N C 1.386 176.879 175.510 -0.028 0.000 1.062 288 N CA 0.831 53.871 53.050 -0.017 0.000 0.895 288 N CB -0.437 38.035 38.487 -0.024 0.000 1.018 288 N HN 0.341 nan 8.380 nan 0.000 0.456 289 T N 0.834 115.366 114.554 -0.038 0.000 2.653 289 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 289 T C 1.867 176.544 174.700 -0.039 0.000 1.035 289 T CA 1.794 63.854 62.100 -0.067 0.000 1.154 289 T CB -0.435 68.391 68.868 -0.070 0.000 0.862 289 T HN 0.267 nan 8.240 nan 0.000 0.441 290 T N 1.767 116.319 114.554 -0.003 0.000 2.684 290 T HA -0.069 4.280 4.350 -0.002 0.000 0.267 290 T C 2.348 177.048 174.700 -0.001 0.000 1.036 290 T CA 1.318 63.424 62.100 0.010 0.000 1.148 290 T CB -0.560 68.317 68.868 0.014 0.000 0.863 290 T HN 0.461 nan 8.240 nan 0.000 0.436 291 A N 1.104 123.920 122.820 -0.007 0.000 1.969 291 A HA 0.260 4.579 4.320 -0.002 0.000 0.218 291 A C 2.570 180.143 177.584 -0.019 0.000 1.169 291 A CA 1.647 53.679 52.037 -0.008 0.000 0.635 291 A CB -0.883 18.114 19.000 -0.004 0.000 0.810 291 A HN 0.503 nan 8.150 nan 0.000 0.445 292 A N -0.372 122.429 122.820 -0.031 0.000 1.968 292 A HA 0.287 4.606 4.320 -0.002 0.000 0.217 292 A C 2.390 179.920 177.584 -0.090 0.000 1.169 292 A CA 1.711 53.724 52.037 -0.039 0.000 0.638 292 A CB -0.685 18.287 19.000 -0.047 0.000 0.812 292 A HN 0.890 nan 8.150 nan 0.000 0.446 293 A N -0.537 122.217 122.820 -0.110 0.000 1.898 293 A HA -0.098 4.221 4.320 -0.002 0.000 0.214 293 A C 2.156 179.646 177.584 -0.157 0.000 1.183 293 A CA 1.529 53.450 52.037 -0.194 0.000 0.622 293 A CB -0.569 18.399 19.000 -0.053 0.000 0.824 293 A HN 0.626 nan 8.150 nan 0.000 0.444 294 Q N -0.267 119.517 119.800 -0.027 0.000 2.152 294 Q HA -0.303 4.036 4.340 -0.002 0.000 0.206 294 Q C 2.158 178.119 176.000 -0.065 0.000 0.985 294 Q CA 2.163 57.972 55.803 0.012 0.000 0.863 294 Q CB -0.255 28.492 28.738 0.015 0.000 0.904 294 Q HN 0.788 nan 8.270 nan 0.000 0.422 295 Q N -0.401 119.335 119.800 -0.106 0.000 1.993 295 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 295 Q C 2.034 177.803 176.000 -0.385 0.000 0.984 295 Q CA 1.706 57.433 55.803 -0.126 0.000 0.837 295 Q CB -0.331 28.405 28.738 -0.003 0.000 0.902 295 Q HN 0.526 nan 8.270 nan 0.000 0.423 296 A N 0.235 122.682 122.820 -0.621 0.000 1.851 296 A HA -0.187 4.133 4.320 -0.002 0.000 0.216 296 A C 1.859 178.868 177.584 -0.957 0.000 1.195 296 A CA 1.597 52.832 52.037 -1.336 0.000 0.622 296 A CB -1.211 17.202 19.000 -0.978 0.000 0.831 296 A HN 0.534 nan 8.150 nan 0.000 0.444 297 F N 0.309 120.044 119.950 -0.358 0.000 2.216 297 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 297 F C 2.766 178.442 175.800 -0.207 0.000 1.085 297 F CA 1.351 59.207 58.000 -0.239 0.000 1.326 297 F CB -0.551 38.361 39.000 -0.147 0.000 1.027 297 F HN 0.152 nan 8.300 nan 0.000 0.497 298 T N -0.641 113.874 114.554 -0.063 0.000 2.668 298 T HA -0.153 4.196 4.350 -0.002 0.000 0.262 298 T C 1.877 176.525 174.700 -0.087 0.000 1.045 298 T CA 1.318 63.388 62.100 -0.050 0.000 1.152 298 T CB -0.180 68.659 68.868 -0.048 0.000 0.864 298 T HN 0.103 nan 8.240 nan 0.000 0.419 299 E N 1.147 121.237 120.200 -0.184 0.000 2.058 299 E HA -0.048 4.301 4.350 -0.002 0.000 0.194 299 E C 2.340 178.875 176.600 -0.108 0.000 0.997 299 E CA 0.883 57.203 56.400 -0.134 0.000 0.801 299 E CB -0.526 29.080 29.700 -0.157 0.000 0.746 299 E HN 0.471 nan 8.360 nan 0.000 0.450 300 L N 0.598 121.698 121.223 -0.205 0.000 2.083 300 L HA -0.148 4.192 4.340 -0.002 0.000 0.209 300 L C 2.668 179.536 176.870 -0.004 0.000 1.083 300 L CA 1.194 55.990 54.840 -0.072 0.000 0.752 300 L CB -0.540 41.478 42.059 -0.068 0.000 0.899 300 L HN 0.075 nan 8.230 nan 0.000 0.433 301 S N -0.019 115.681 115.700 0.001 0.000 2.382 301 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 301 S C 2.054 176.659 174.600 0.008 0.000 1.027 301 S CA 1.274 59.483 58.200 0.015 0.000 0.991 301 S CB -0.027 63.181 63.200 0.014 0.000 0.823 301 S HN 0.327 nan 8.310 nan 0.000 0.469 302 K N 0.316 120.717 120.400 0.001 0.000 2.026 302 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 302 K C 2.428 179.037 176.600 0.015 0.000 1.048 302 K CA 1.259 57.550 56.287 0.007 0.000 0.929 302 K CB -0.262 32.241 32.500 0.005 0.000 0.713 302 K HN 0.365 nan 8.250 nan 0.000 0.439 303 Q N -0.191 119.623 119.800 0.022 0.000 2.368 303 Q HA -0.108 4.231 4.340 -0.002 0.000 0.210 303 Q C 0.791 176.807 176.000 0.026 0.000 0.982 303 Q CA 1.249 57.071 55.803 0.032 0.000 0.884 303 Q CB -0.188 28.580 28.738 0.049 0.000 0.933 303 Q HN 0.610 nan 8.270 nan 0.000 0.460 304 G N 1.268 110.080 108.800 0.020 0.000 2.295 304 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.287 304 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.287 304 G C 0.377 175.288 174.900 0.020 0.000 1.055 304 G CA 0.376 45.485 45.100 0.016 0.000 0.922 304 G HN 0.351 nan 8.290 nan 0.000 0.503 305 V N -2.781 117.152 119.914 0.031 0.000 2.999 305 V HA 0.590 4.709 4.120 -0.002 0.000 0.307 305 V C 1.692 177.799 176.094 0.023 0.000 1.084 305 V CA 0.837 63.160 62.300 0.039 0.000 1.155 305 V CB 0.729 32.592 31.823 0.066 0.000 0.975 305 V HN 1.461 nan 8.190 nan 0.000 0.490 306 A N 2.969 125.794 122.820 0.009 0.000 1.968 306 A HA 0.487 4.806 4.320 -0.002 0.000 0.217 306 A C 1.299 178.858 177.584 -0.042 0.000 1.169 306 A CA 1.267 53.287 52.037 -0.029 0.000 0.638 306 A CB -0.692 18.275 19.000 -0.055 0.000 0.812 306 A HN 1.842 nan 8.150 nan 0.000 0.446 307 G N -2.135 106.675 108.800 0.017 0.000 2.660 307 G HA2 0.532 4.491 3.960 -0.002 0.000 0.290 307 G HA3 0.532 4.491 3.960 -0.002 0.000 0.290 307 G C -1.519 173.504 174.900 0.205 0.000 1.432 307 G CA -0.686 44.469 45.100 0.092 0.000 0.807 307 G HN 0.183 nan 8.290 nan 0.000 0.485 308 L N 0.094 121.485 121.223 0.281 0.000 2.346 308 L HA 0.668 5.007 4.340 -0.002 0.000 0.274 308 L C -0.567 176.439 176.870 0.225 0.000 1.007 308 L CA -1.140 53.840 54.840 0.232 0.000 0.818 308 L CB 2.487 44.654 42.059 0.181 0.000 1.284 308 L HN 0.270 nan 8.230 nan 0.000 0.424 309 V N 4.022 124.048 119.914 0.187 0.000 2.357 309 V HA 0.269 4.388 4.120 -0.002 0.000 0.281 309 V C -0.460 175.653 176.094 0.032 0.000 1.015 309 V CA -0.433 61.949 62.300 0.136 0.000 0.827 309 V CB 1.558 33.539 31.823 0.264 0.000 1.018 309 V HN 0.416 nan 8.190 nan 0.000 0.432 310 L N 4.154 125.392 121.223 0.026 0.000 2.261 310 L HA 0.607 4.946 4.340 -0.002 0.000 0.289 310 L C -0.286 176.567 176.870 -0.029 0.000 1.059 310 L CA 0.363 55.201 54.840 -0.003 0.000 0.816 310 L CB 0.904 43.017 42.059 0.091 0.000 1.191 310 L HN 0.633 nan 8.230 nan 0.000 0.431 311 D N 5.446 125.787 120.400 -0.098 0.000 2.427 311 D HA 0.251 4.890 4.640 -0.002 0.000 0.226 311 D C 0.341 176.622 176.300 -0.031 0.000 1.076 311 D CA -0.292 53.695 54.000 -0.021 0.000 0.849 311 D CB 0.713 41.545 40.800 0.053 0.000 1.052 311 D HN 0.577 nan 8.370 nan 0.000 0.515 312 I N 0.575 121.151 120.570 0.010 0.000 3.654 312 I HA 0.392 4.561 4.170 -0.002 0.000 0.337 312 I C 0.162 176.306 176.117 0.045 0.000 1.568 312 I CA -0.795 60.522 61.300 0.028 0.000 1.115 312 I CB 0.057 38.109 38.000 0.087 0.000 1.300 312 I HN -0.106 nan 8.210 nan 0.000 0.471 313 R N 1.049 121.572 120.500 0.039 0.000 2.707 313 R HA 0.193 4.532 4.340 -0.002 0.000 0.270 313 R C 0.131 176.454 176.300 0.038 0.000 1.083 313 R CA -0.368 55.759 56.100 0.045 0.000 1.182 313 R CB -0.027 30.299 30.300 0.045 0.000 1.084 313 R HN 0.250 nan 8.270 nan 0.000 0.528 314 N N 0.740 119.465 118.700 0.042 0.000 2.702 314 N HA -0.233 4.506 4.740 -0.002 0.000 0.255 314 N C -1.225 174.297 175.510 0.021 0.000 0.983 314 N CA 0.857 53.925 53.050 0.031 0.000 0.768 314 N CB -0.842 37.658 38.487 0.021 0.000 0.918 314 N HN 0.457 nan 8.380 nan 0.000 0.540 315 N N -0.623 118.102 118.700 0.042 0.000 2.623 315 N HA 0.390 5.129 4.740 -0.002 0.000 0.256 315 N C 1.021 176.588 175.510 0.094 0.000 1.045 315 N CA 0.001 53.086 53.050 0.058 0.000 0.863 315 N CB 0.700 39.218 38.487 0.053 0.000 1.182 315 N HN 0.221 nan 8.380 nan 0.000 0.523 316 G N 1.234 110.062 108.800 0.046 0.000 2.564 316 G HA2 0.223 4.182 3.960 -0.002 0.000 0.216 316 G HA3 0.223 4.182 3.960 -0.002 0.000 0.216 316 G C 0.893 175.822 174.900 0.049 0.000 1.124 316 G CA 0.715 45.820 45.100 0.007 0.000 0.764 316 G HN 1.014 nan 8.290 nan 0.000 0.550 317 G N -1.424 107.474 108.800 0.164 0.000 2.578 317 G HA2 0.373 4.332 3.960 -0.002 0.000 0.232 317 G HA3 0.373 4.332 3.960 -0.002 0.000 0.232 317 G C 0.785 175.808 174.900 0.205 0.000 1.176 317 G CA 0.602 45.787 45.100 0.141 0.000 0.968 317 G HN 2.107 nan 8.290 nan 0.000 0.583 318 G N -1.096 107.760 108.800 0.094 0.000 2.390 318 G HA2 0.272 4.231 3.960 -0.002 0.000 0.202 318 G HA3 0.272 4.231 3.960 -0.002 0.000 0.202 318 G C -0.095 174.863 174.900 0.096 0.000 1.210 318 G CA 0.231 45.397 45.100 0.109 0.000 1.271 318 G HN 1.768 nan 8.290 nan 0.000 0.543 319 L N 2.123 123.422 121.223 0.127 0.000 2.565 319 L HA 0.414 4.753 4.340 -0.002 0.000 0.275 319 L C 1.665 178.550 176.870 0.025 0.000 1.137 319 L CA 0.140 55.036 54.840 0.094 0.000 0.915 319 L CB 0.181 42.300 42.059 0.100 0.000 1.232 319 L HN 0.576 nan 8.230 nan 0.000 0.473 320 F N 7.272 127.155 119.950 -0.111 0.000 2.134 320 F HA -0.070 4.456 4.527 -0.002 0.000 0.299 320 F C -0.602 175.063 175.800 -0.225 0.000 1.097 320 F CA 1.040 58.914 58.000 -0.211 0.000 1.264 320 F CB -0.850 38.066 39.000 -0.141 0.000 1.001 320 F HN 0.511 nan 8.300 nan 0.000 0.479 321 P HA -0.136 nan 4.420 nan 0.000 0.222 321 P C 1.248 178.379 177.300 -0.281 0.000 1.147 321 P CA 1.969 64.882 63.100 -0.312 0.000 0.790 321 P CB -0.422 31.243 31.700 -0.059 0.000 0.780 322 A N 0.075 122.790 122.820 -0.174 0.000 2.016 322 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 322 A C 2.492 180.048 177.584 -0.048 0.000 1.162 322 A CA 1.500 53.522 52.037 -0.025 0.000 0.662 322 A CB -1.618 17.463 19.000 0.136 0.000 0.812 322 A HN 0.274 nan 8.150 nan 0.000 0.450 323 G N -0.244 108.325 108.800 -0.384 0.000 2.404 323 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 323 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 323 G C 1.483 176.114 174.900 -0.448 0.000 1.174 323 G CA 1.244 45.990 45.100 -0.590 0.000 0.780 323 G HN 0.280 nan 8.290 nan 0.000 0.537 324 V N 1.698 121.240 119.914 -0.620 0.000 2.295 324 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 324 V C 2.704 178.664 176.094 -0.224 0.000 1.049 324 V CA 1.912 63.940 62.300 -0.453 0.000 1.024 324 V CB -0.607 30.900 31.823 -0.526 0.000 0.648 324 V HN 0.282 nan 8.190 nan 0.000 0.447 325 N N 0.526 119.116 118.700 -0.183 0.000 2.036 325 N HA -0.162 4.577 4.740 -0.002 0.000 0.195 325 N C 1.765 177.256 175.510 -0.032 0.000 1.037 325 N CA 1.722 54.727 53.050 -0.076 0.000 0.855 325 N CB -0.785 37.678 38.487 -0.039 0.000 1.033 325 N HN 0.378 nan 8.380 nan 0.000 0.423 326 V N 1.313 121.230 119.914 0.004 0.000 2.427 326 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 326 V C 2.371 178.451 176.094 -0.023 0.000 1.051 326 V CA 1.614 63.950 62.300 0.061 0.000 1.048 326 V CB -1.029 30.897 31.823 0.171 0.000 0.666 326 V HN 0.315 nan 8.190 nan 0.000 0.456 327 A N 0.327 123.106 122.820 -0.069 0.000 1.940 327 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 327 A C 2.318 179.845 177.584 -0.095 0.000 1.176 327 A CA 1.658 53.638 52.037 -0.096 0.000 0.631 327 A CB -0.481 18.445 19.000 -0.123 0.000 0.814 327 A HN 0.534 nan 8.150 nan 0.000 0.446 328 R N -1.058 119.394 120.500 -0.080 0.000 2.316 328 R HA 0.133 4.472 4.340 -0.002 0.000 0.202 328 R C 1.671 177.927 176.300 -0.073 0.000 1.029 328 R CA 0.820 56.881 56.100 -0.064 0.000 1.018 328 R CB -0.271 30.003 30.300 -0.043 0.000 0.888 328 R HN 0.549 nan 8.270 nan 0.000 0.471 329 M N -0.169 119.377 119.600 -0.091 0.000 2.506 329 M HA -0.017 4.462 4.480 -0.002 0.000 0.260 329 M C 1.528 177.683 176.300 -0.241 0.000 1.104 329 M CA 1.268 56.496 55.300 -0.120 0.000 1.112 329 M CB 0.357 32.919 32.600 -0.062 0.000 1.401 329 M HN 0.159 nan 8.290 nan 0.000 0.473 330 L N -1.485 119.585 121.223 -0.255 0.000 2.685 330 L HA 0.202 4.541 4.340 -0.002 0.000 0.235 330 L C 0.028 176.802 176.870 -0.160 0.000 1.070 330 L CA -0.173 54.499 54.840 -0.279 0.000 0.888 330 L CB 1.002 42.852 42.059 -0.349 0.000 1.203 330 L HN -0.135 nan 8.230 nan 0.000 0.499 331 V N -0.143 119.700 119.914 -0.118 0.000 2.347 331 V HA 0.198 4.317 4.120 -0.002 0.000 0.280 331 V C 0.315 176.373 176.094 -0.059 0.000 1.021 331 V CA -0.416 61.838 62.300 -0.077 0.000 0.847 331 V CB 1.724 33.509 31.823 -0.064 0.000 0.990 331 V HN 0.046 nan 8.190 nan 0.000 0.444 332 D N 3.011 123.382 120.400 -0.049 0.000 2.183 332 D HA 0.092 4.731 4.640 -0.002 0.000 0.205 332 D C 0.895 177.179 176.300 -0.026 0.000 0.962 332 D CA 0.948 54.926 54.000 -0.037 0.000 0.849 332 D CB 0.584 41.364 40.800 -0.033 0.000 0.978 332 D HN 0.485 nan 8.370 nan 0.000 0.488 333 R N -1.446 119.040 120.500 -0.023 0.000 2.740 333 R HA 0.527 4.866 4.340 -0.002 0.000 0.273 333 R C -0.738 175.553 176.300 -0.014 0.000 0.998 333 R CA -0.167 55.924 56.100 -0.016 0.000 0.900 333 R CB 2.257 32.549 30.300 -0.014 0.000 1.223 333 R HN 0.127 nan 8.270 nan 0.000 0.466 334 G N 1.950 110.745 108.800 -0.008 0.000 2.515 334 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.686 334 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.686 334 G C -1.528 173.374 174.900 0.004 0.000 1.274 334 G CA -0.941 44.157 45.100 -0.004 0.000 0.874 334 G HN 0.522 nan 8.290 nan 0.000 0.631 335 D N -0.277 120.129 120.400 0.009 0.000 2.362 335 D HA 0.508 5.148 4.640 -0.002 0.000 0.242 335 D C 1.540 177.859 176.300 0.031 0.000 1.132 335 D CA -0.148 53.867 54.000 0.026 0.000 0.907 335 D CB 1.433 42.248 40.800 0.025 0.000 1.195 335 D HN 0.340 nan 8.370 nan 0.000 0.429 336 L N 0.035 121.294 121.223 0.060 0.000 2.526 336 L HA 0.174 4.513 4.340 -0.002 0.000 0.210 336 L C 0.194 177.101 176.870 0.062 0.000 1.048 336 L CA 0.165 55.031 54.840 0.043 0.000 0.852 336 L CB 0.319 42.394 42.059 0.027 0.000 1.128 336 L HN 0.226 nan 8.230 nan 0.000 0.482 337 V N -1.190 118.811 119.914 0.144 0.000 2.969 337 V HA 0.467 4.586 4.120 -0.002 0.000 0.304 337 V C -0.997 175.236 176.094 0.232 0.000 1.192 337 V CA -0.995 61.420 62.300 0.192 0.000 0.962 337 V CB 1.919 33.916 31.823 0.289 0.000 1.045 337 V HN 0.014 nan 8.190 nan 0.000 0.428 338 L N 3.886 125.215 121.223 0.176 0.000 2.317 338 L HA 0.722 5.061 4.340 -0.002 0.000 0.281 338 L C -0.539 176.411 176.870 0.133 0.000 1.024 338 L CA -0.721 54.196 54.840 0.127 0.000 0.810 338 L CB 1.736 43.829 42.059 0.056 0.000 1.240 338 L HN 0.507 nan 8.230 nan 0.000 0.427 339 I N 1.905 122.521 120.570 0.077 0.000 2.362 339 I HA 0.792 4.961 4.170 -0.002 0.000 0.289 339 I C 0.010 176.085 176.117 -0.070 0.000 0.994 339 I CA -0.300 60.990 61.300 -0.016 0.000 1.158 339 I CB 1.378 39.353 38.000 -0.042 0.000 1.315 339 I HN 0.782 nan 8.210 nan 0.000 0.451 340 A N 5.298 128.053 122.820 -0.109 0.000 2.524 340 A HA 0.924 5.243 4.320 -0.002 0.000 0.286 340 A C -1.312 176.179 177.584 -0.156 0.000 1.203 340 A CA -0.404 51.567 52.037 -0.110 0.000 0.736 340 A CB 2.259 21.209 19.000 -0.083 0.000 1.322 340 A HN 0.782 nan 8.150 nan 0.000 0.424 341 D N -1.896 118.414 120.400 -0.150 0.000 2.895 341 D HA 0.463 5.102 4.640 -0.002 0.000 0.320 341 D C 0.901 177.098 176.300 -0.171 0.000 1.249 341 D CA 0.303 54.190 54.000 -0.189 0.000 0.997 341 D CB 0.144 40.820 40.800 -0.207 0.000 1.430 341 D HN 0.208 nan 8.370 nan 0.000 0.558 342 S N -1.035 114.539 115.700 -0.209 0.000 2.412 342 S HA -0.314 4.155 4.470 -0.002 0.000 0.246 342 S C 1.574 176.092 174.600 -0.137 0.000 1.073 342 S CA 2.383 60.467 58.200 -0.194 0.000 1.186 342 S CB -0.614 62.445 63.200 -0.236 0.000 1.084 342 S HN 0.690 nan 8.310 nan 0.000 0.434 343 Q N 1.498 121.223 119.800 -0.125 0.000 2.488 343 Q HA 0.149 4.488 4.340 -0.002 0.000 0.211 343 Q C 0.707 176.662 176.000 -0.075 0.000 0.967 343 Q CA 1.227 56.975 55.803 -0.091 0.000 0.926 343 Q CB -0.377 28.309 28.738 -0.086 0.000 0.992 343 Q HN 0.610 nan 8.270 nan 0.000 0.506 344 G N 0.284 109.035 108.800 -0.082 0.000 2.353 344 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.615 344 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.615 344 G C -1.028 173.831 174.900 -0.068 0.000 1.280 344 G CA -0.459 44.601 45.100 -0.067 0.000 1.000 344 G HN 0.214 nan 8.290 nan 0.000 0.516 345 I N 1.307 121.844 120.570 -0.055 0.000 2.683 345 I HA 0.096 4.265 4.170 -0.002 0.000 0.286 345 I C 1.918 178.000 176.117 -0.059 0.000 1.175 345 I CA 0.041 61.309 61.300 -0.053 0.000 1.429 345 I CB 0.708 38.685 38.000 -0.038 0.000 1.371 345 I HN 0.558 nan 8.210 nan 0.000 0.569 346 R N 2.872 123.332 120.500 -0.067 0.000 2.123 346 R HA 0.176 4.515 4.340 -0.002 0.000 0.209 346 R C 0.058 176.316 176.300 -0.071 0.000 1.078 346 R CA 0.442 56.500 56.100 -0.070 0.000 1.028 346 R CB 0.151 30.401 30.300 -0.084 0.000 0.939 346 R HN 0.620 nan 8.270 nan 0.000 0.463 347 D N -0.745 119.615 120.400 -0.067 0.000 2.610 347 D HA 0.527 5.166 4.640 -0.002 0.000 0.271 347 D C -1.234 175.008 176.300 -0.097 0.000 1.174 347 D CA -0.596 53.338 54.000 -0.110 0.000 0.949 347 D CB 2.157 42.879 40.800 -0.131 0.000 1.430 347 D HN -0.140 nan 8.370 nan 0.000 0.467 348 I N 1.248 121.680 120.570 -0.231 0.000 2.722 348 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 348 I C -1.391 174.527 176.117 -0.332 0.000 1.267 348 I CA -0.762 60.454 61.300 -0.140 0.000 1.036 348 I CB 2.040 39.995 38.000 -0.074 0.000 1.281 348 I HN 0.276 nan 8.210 nan 0.000 0.423 349 Y N 3.132 123.479 120.300 0.078 0.000 2.364 349 Y HA 0.595 5.144 4.550 -0.002 0.000 0.340 349 Y C 0.245 176.162 175.900 0.028 0.000 0.975 349 Y CA -0.456 57.684 58.100 0.068 0.000 1.089 349 Y CB 2.267 40.797 38.460 0.117 0.000 1.192 349 Y HN 0.421 nan 8.280 nan 0.000 0.454 350 S N 1.021 116.796 115.700 0.124 0.000 2.634 350 S HA 0.827 5.296 4.470 -0.002 0.000 0.296 350 S C -0.534 174.093 174.600 0.045 0.000 1.104 350 S CA -0.984 57.252 58.200 0.060 0.000 0.920 350 S CB 1.648 64.861 63.200 0.022 0.000 1.111 350 S HN 0.785 nan 8.310 nan 0.000 0.493 351 A N 0.912 123.742 122.820 0.017 0.000 2.366 351 A HA 0.408 4.727 4.320 -0.002 0.000 0.249 351 A C 0.259 177.845 177.584 0.002 0.000 1.084 351 A CA -0.281 51.756 52.037 0.001 0.000 0.794 351 A CB -0.139 18.851 19.000 -0.017 0.000 1.034 351 A HN 0.856 nan 8.150 nan 0.000 0.491 352 D N -0.425 119.974 120.400 -0.002 0.000 2.363 352 D HA 0.331 4.970 4.640 -0.002 0.000 0.214 352 D C 0.894 177.190 176.300 -0.007 0.000 1.093 352 D CA 0.571 54.571 54.000 -0.001 0.000 0.837 352 D CB -0.226 40.577 40.800 0.005 0.000 0.948 352 D HN 1.304 nan 8.370 nan 0.000 0.507 353 G N 1.655 110.448 108.800 -0.013 0.000 2.198 353 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 353 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 353 G C 0.170 175.060 174.900 -0.017 0.000 1.042 353 G CA 0.317 45.408 45.100 -0.015 0.000 0.791 353 G HN 0.691 nan 8.290 nan 0.000 0.502 354 N N -1.211 117.477 118.700 -0.020 0.000 2.451 354 N HA 0.362 5.101 4.740 -0.002 0.000 0.271 354 N C 0.680 176.172 175.510 -0.030 0.000 1.410 354 N CA 0.165 53.203 53.050 -0.020 0.000 0.884 354 N CB 0.631 39.110 38.487 -0.013 0.000 1.332 354 N HN 0.440 nan 8.380 nan 0.000 0.498 355 S N -0.156 115.519 115.700 -0.042 0.000 2.589 355 S HA 0.245 4.714 4.470 -0.002 0.000 0.265 355 S C 1.222 175.789 174.600 -0.055 0.000 1.342 355 S CA -0.706 57.457 58.200 -0.062 0.000 1.005 355 S CB 1.015 64.165 63.200 -0.083 0.000 0.909 355 S HN 0.247 nan 8.310 nan 0.000 0.555 356 I N -0.008 120.519 120.570 -0.071 0.000 2.339 356 I HA 0.110 4.279 4.170 -0.002 0.000 0.245 356 I C 0.430 176.509 176.117 -0.063 0.000 1.096 356 I CA 0.889 62.161 61.300 -0.047 0.000 1.408 356 I CB -0.013 37.983 38.000 -0.007 0.000 1.092 356 I HN 0.601 nan 8.210 nan 0.000 0.423 357 D N -0.266 120.063 120.400 -0.119 0.000 2.386 357 D HA 0.144 4.783 4.640 -0.002 0.000 0.247 357 D C 0.270 176.492 176.300 -0.130 0.000 1.336 357 D CA -0.107 53.829 54.000 -0.107 0.000 0.976 357 D CB 1.249 41.992 40.800 -0.095 0.000 1.257 357 D HN 0.035 nan 8.370 nan 0.000 0.570 358 S N 1.490 117.139 115.700 -0.087 0.000 2.540 358 S HA 0.341 4.810 4.470 -0.002 0.000 0.218 358 S C 1.309 175.876 174.600 -0.055 0.000 0.977 358 S CA 0.334 58.487 58.200 -0.079 0.000 0.918 358 S CB 0.838 64.003 63.200 -0.059 0.000 0.806 358 S HN 0.325 nan 8.310 nan 0.000 0.496 359 A N 1.469 124.262 122.820 -0.045 0.000 2.070 359 A HA 0.381 4.700 4.320 -0.002 0.000 0.202 359 A C 1.044 178.619 177.584 -0.015 0.000 1.277 359 A CA 0.194 52.215 52.037 -0.027 0.000 0.872 359 A CB -0.535 18.452 19.000 -0.022 0.000 0.933 359 A HN 0.409 nan 8.150 nan 0.000 0.475 360 T N 3.559 118.105 114.554 -0.014 0.000 2.888 360 T HA 0.352 4.701 4.350 -0.002 0.000 0.301 360 T C -2.577 172.144 174.700 0.036 0.000 1.001 360 T CA -0.578 61.527 62.100 0.008 0.000 1.147 360 T CB 0.470 69.350 68.868 0.020 0.000 0.931 360 T HN 0.100 nan 8.240 nan 0.000 0.541 361 P HA 0.173 nan 4.420 nan 0.000 0.264 361 P C -0.817 176.644 177.300 0.269 0.000 1.183 361 P CA -0.278 62.908 63.100 0.143 0.000 0.763 361 P CB 0.310 32.047 31.700 0.062 0.000 0.807 362 L N 4.896 126.279 121.223 0.266 0.000 2.436 362 L HA 0.682 5.021 4.340 -0.002 0.000 0.268 362 L C -1.510 175.370 176.870 0.018 0.000 0.974 362 L CA -0.806 54.129 54.840 0.158 0.000 0.826 362 L CB 2.347 44.430 42.059 0.040 0.000 1.291 362 L HN 0.164 nan 8.230 nan 0.000 0.406 363 V N 5.847 125.669 119.914 -0.154 0.000 2.555 363 V HA 0.745 4.864 4.120 -0.002 0.000 0.302 363 V C -1.207 174.798 176.094 -0.147 0.000 1.038 363 V CA -0.393 61.706 62.300 -0.335 0.000 0.887 363 V CB 2.240 33.580 31.823 -0.805 0.000 0.991 363 V HN 0.619 nan 8.190 nan 0.000 0.434 364 V N 7.703 127.553 119.914 -0.107 0.000 2.357 364 V HA 0.437 4.556 4.120 -0.002 0.000 0.284 364 V C -0.067 176.005 176.094 -0.036 0.000 1.018 364 V CA -0.632 61.641 62.300 -0.046 0.000 0.841 364 V CB 1.392 33.197 31.823 -0.030 0.000 0.991 364 V HN 0.783 nan 8.190 nan 0.000 0.437 365 L N 6.004 127.222 121.223 -0.009 0.000 2.290 365 L HA 0.873 5.212 4.340 -0.002 0.000 0.284 365 L C -0.112 176.770 176.870 0.020 0.000 1.078 365 L CA -0.523 54.321 54.840 0.007 0.000 0.815 365 L CB 0.980 43.058 42.059 0.032 0.000 1.162 365 L HN 0.517 nan 8.230 nan 0.000 0.435 366 V N 0.831 120.756 119.914 0.018 0.000 3.040 366 V HA 0.770 4.889 4.120 -0.002 0.000 0.312 366 V C -0.898 175.215 176.094 0.032 0.000 1.115 366 V CA -0.428 61.890 62.300 0.030 0.000 0.998 366 V CB 2.110 33.950 31.823 0.027 0.000 1.042 366 V HN 1.031 nan 8.190 nan 0.000 0.433 367 N N 1.918 120.645 118.700 0.045 0.000 3.506 367 N HA 0.383 5.122 4.740 -0.002 0.000 0.331 367 N C 0.532 176.080 175.510 0.064 0.000 1.631 367 N CA -0.352 52.725 53.050 0.045 0.000 0.786 367 N CB 0.921 39.434 38.487 0.043 0.000 2.023 367 N HN 0.795 nan 8.380 nan 0.000 0.621 368 R N -1.330 119.212 120.500 0.069 0.000 2.313 368 R HA 0.264 4.603 4.340 -0.002 0.000 0.199 368 R C 0.924 177.333 176.300 0.181 0.000 0.958 368 R CA 0.784 56.943 56.100 0.098 0.000 1.047 368 R CB -0.444 29.897 30.300 0.068 0.000 0.955 368 R HN 0.545 nan 8.270 nan 0.000 0.481 369 G N 0.683 109.564 108.800 0.135 0.000 3.088 369 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.217 369 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.217 369 G C -0.157 174.805 174.900 0.104 0.000 1.159 369 G CA -0.248 44.927 45.100 0.126 0.000 0.760 369 G HN 0.181 nan 8.290 nan 0.000 0.550 370 T N 1.675 116.301 114.554 0.119 0.000 2.737 370 T HA 0.597 4.946 4.350 -0.002 0.000 0.296 370 T C 0.073 174.850 174.700 0.128 0.000 0.922 370 T CA 0.194 62.358 62.100 0.105 0.000 1.079 370 T CB 1.375 70.294 68.868 0.085 0.000 0.892 370 T HN 0.358 nan 8.240 nan 0.000 0.514 371 A N 2.877 125.752 122.820 0.092 0.000 2.539 371 A HA 0.876 5.195 4.320 -0.002 0.000 0.296 371 A C 0.553 178.152 177.584 0.025 0.000 1.073 371 A CA -0.163 51.925 52.037 0.085 0.000 0.700 371 A CB 1.477 20.487 19.000 0.017 0.000 1.296 371 A HN 0.892 nan 8.150 nan 0.000 0.405 372 S N -0.348 115.366 115.700 0.025 0.000 4.139 372 S HA -0.311 4.158 4.470 -0.002 0.000 0.603 372 S C 1.815 176.301 174.600 -0.190 0.000 1.897 372 S CA 2.319 60.504 58.200 -0.025 0.000 4.241 372 S CB -1.729 61.474 63.200 0.005 0.000 0.221 372 S HN 2.577 nan 8.310 nan 0.000 0.488 373 A N 0.582 123.250 122.820 -0.252 0.000 2.076 373 A HA 0.031 4.350 4.320 -0.002 0.000 0.220 373 A C 2.235 179.436 177.584 -0.638 0.000 1.160 373 A CA 2.517 54.255 52.037 -0.500 0.000 0.653 373 A CB -0.870 17.768 19.000 -0.604 0.000 0.801 373 A HN 1.038 nan 8.150 nan 0.000 0.455 374 S N -0.278 115.217 115.700 -0.342 0.000 2.414 374 S HA -0.083 4.386 4.470 -0.002 0.000 0.227 374 S C 1.638 176.185 174.600 -0.089 0.000 1.022 374 S CA 1.045 59.177 58.200 -0.114 0.000 0.958 374 S CB -0.154 63.178 63.200 0.220 0.000 0.797 374 S HN 0.743 nan 8.310 nan 0.000 0.493 375 E N 0.981 121.125 120.200 -0.094 0.000 2.107 375 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 375 E C 2.018 178.547 176.600 -0.118 0.000 0.982 375 E CA 0.708 57.070 56.400 -0.063 0.000 0.809 375 E CB -0.225 29.466 29.700 -0.015 0.000 0.756 375 E HN 0.208 nan 8.360 nan 0.000 0.459 376 V N 1.570 121.343 119.914 -0.235 0.000 2.282 376 V HA -0.273 3.846 4.120 -0.002 0.000 0.249 376 V C 2.320 178.298 176.094 -0.193 0.000 1.057 376 V CA 1.689 63.831 62.300 -0.263 0.000 1.032 376 V CB -0.346 31.215 31.823 -0.436 0.000 0.645 376 V HN 0.252 nan 8.190 nan 0.000 0.447 377 L N 0.548 121.634 121.223 -0.228 0.000 2.056 377 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 377 L C 2.429 179.253 176.870 -0.077 0.000 1.078 377 L CA 2.407 57.154 54.840 -0.155 0.000 0.749 377 L CB -1.000 40.981 42.059 -0.131 0.000 0.901 377 L HN 0.224 nan 8.230 nan 0.000 0.433 378 A N -0.438 122.349 122.820 -0.055 0.000 1.883 378 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 378 A C 2.327 179.891 177.584 -0.033 0.000 1.186 378 A CA 1.708 53.728 52.037 -0.028 0.000 0.624 378 A CB -1.629 17.363 19.000 -0.012 0.000 0.822 378 A HN 0.536 nan 8.150 nan 0.000 0.444 379 G N -0.935 107.841 108.800 -0.040 0.000 2.421 379 G HA2 0.098 4.057 3.960 -0.002 0.000 0.217 379 G HA3 0.098 4.057 3.960 -0.002 0.000 0.217 379 G C 1.679 176.562 174.900 -0.027 0.000 1.143 379 G CA 1.280 46.364 45.100 -0.027 0.000 0.784 379 G HN 0.773 nan 8.290 nan 0.000 0.541 380 A N 0.747 123.541 122.820 -0.043 0.000 1.877 380 A HA 0.101 4.420 4.320 -0.002 0.000 0.216 380 A C 2.400 179.961 177.584 -0.037 0.000 1.186 380 A CA 1.160 53.173 52.037 -0.039 0.000 0.620 380 A CB -0.421 18.543 19.000 -0.060 0.000 0.822 380 A HN 0.339 nan 8.150 nan 0.000 0.443 381 L N -0.693 120.504 121.223 -0.043 0.000 2.083 381 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 381 L C 2.645 179.497 176.870 -0.031 0.000 1.083 381 L CA 1.919 56.734 54.840 -0.042 0.000 0.752 381 L CB -0.362 41.671 42.059 -0.043 0.000 0.899 381 L HN 0.500 nan 8.230 nan 0.000 0.433 382 K N 0.206 120.591 120.400 -0.025 0.000 1.991 382 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 382 K C 1.592 178.183 176.600 -0.014 0.000 1.045 382 K CA 1.679 57.955 56.287 -0.018 0.000 0.937 382 K CB 0.021 32.512 32.500 -0.016 0.000 0.720 382 K HN 0.148 nan 8.250 nan 0.000 0.438 383 D N 0.464 120.856 120.400 -0.013 0.000 2.263 383 D HA -0.110 4.529 4.640 -0.002 0.000 0.208 383 D C 1.811 178.105 176.300 -0.009 0.000 0.971 383 D CA 1.330 55.325 54.000 -0.008 0.000 0.867 383 D CB -0.020 40.778 40.800 -0.004 0.000 0.929 383 D HN 0.339 nan 8.370 nan 0.000 0.492 384 S N -0.349 115.342 115.700 -0.014 0.000 2.496 384 S HA 0.010 4.479 4.470 -0.002 0.000 0.224 384 S C 1.055 175.646 174.600 -0.014 0.000 0.996 384 S CA -0.007 58.184 58.200 -0.015 0.000 0.927 384 S CB 0.267 63.453 63.200 -0.024 0.000 0.774 384 S HN -0.009 nan 8.310 nan 0.000 0.524 385 K N -0.221 120.172 120.400 -0.012 0.000 3.391 385 K HA -0.184 4.135 4.320 -0.002 0.000 0.307 385 K C 1.025 177.620 176.600 -0.008 0.000 1.304 385 K CA 0.932 57.215 56.287 -0.007 0.000 0.904 385 K CB -1.293 31.205 32.500 -0.003 0.000 1.293 385 K HN 0.515 nan 8.250 nan 0.000 0.470 386 R N 1.178 121.667 120.500 -0.019 0.000 2.092 386 R HA -0.024 4.315 4.340 -0.002 0.000 0.231 386 R C 0.924 177.214 176.300 -0.016 0.000 1.119 386 R CA 1.998 58.081 56.100 -0.027 0.000 0.970 386 R CB 0.117 30.387 30.300 -0.050 0.000 0.864 386 R HN 0.325 nan 8.270 nan 0.000 0.440 387 G N -1.364 107.425 108.800 -0.017 0.000 2.692 387 G HA2 0.470 4.429 3.960 -0.002 0.000 0.291 387 G HA3 0.470 4.429 3.960 -0.002 0.000 0.291 387 G C -1.671 173.217 174.900 -0.020 0.000 1.423 387 G CA -0.873 44.219 45.100 -0.012 0.000 0.843 387 G HN 0.083 nan 8.290 nan 0.000 0.486 388 L N 0.942 122.144 121.223 -0.036 0.000 2.350 388 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 388 L C -0.229 176.595 176.870 -0.077 0.000 1.099 388 L CA -0.831 53.975 54.840 -0.057 0.000 0.808 388 L CB 1.169 43.170 42.059 -0.095 0.000 1.149 388 L HN 0.227 nan 8.230 nan 0.000 0.442 389 I N 3.023 123.560 120.570 -0.054 0.000 2.339 389 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 389 I C 0.288 176.374 176.117 -0.051 0.000 0.994 389 I CA -0.396 60.876 61.300 -0.046 0.000 1.191 389 I CB 1.047 39.032 38.000 -0.026 0.000 1.343 389 I HN 0.543 nan 8.210 nan 0.000 0.458 390 A N 4.118 126.903 122.820 -0.058 0.000 2.350 390 A HA 0.971 5.290 4.320 -0.002 0.000 0.324 390 A C 0.332 177.900 177.584 -0.026 0.000 1.118 390 A CA 0.236 52.241 52.037 -0.053 0.000 0.783 390 A CB 1.702 20.650 19.000 -0.086 0.000 1.236 390 A HN 1.129 nan 8.150 nan 0.000 0.457 391 G N 0.858 109.649 108.800 -0.015 0.000 2.250 391 G HA2 0.264 4.223 3.960 -0.002 0.000 0.189 391 G HA3 0.264 4.223 3.960 -0.002 0.000 0.189 391 G C -0.513 174.389 174.900 0.002 0.000 1.298 391 G CA 0.048 45.147 45.100 -0.001 0.000 1.246 391 G HN 1.540 nan 8.290 nan 0.000 0.513 392 E N -0.115 120.091 120.200 0.009 0.000 2.336 392 E HA 0.706 5.055 4.350 -0.002 0.000 0.267 392 E C 0.031 176.638 176.600 0.011 0.000 0.906 392 E CA -1.034 55.371 56.400 0.009 0.000 0.781 392 E CB 2.009 31.716 29.700 0.011 0.000 1.261 392 E HN 0.637 nan 8.360 nan 0.000 0.436 393 R N 1.348 121.850 120.500 0.004 0.000 2.494 393 R HA -0.024 4.315 4.340 -0.002 0.000 0.291 393 R C 0.095 176.402 176.300 0.011 0.000 0.953 393 R CA 1.018 57.119 56.100 0.001 0.000 1.098 393 R CB 0.062 30.355 30.300 -0.012 0.000 0.911 393 R HN 0.719 nan 8.270 nan 0.000 0.407 394 T N 1.620 116.188 114.554 0.024 0.000 2.698 394 T HA 0.017 4.366 4.350 -0.002 0.000 0.295 394 T C 1.219 175.956 174.700 0.062 0.000 1.007 394 T CA -0.093 62.043 62.100 0.060 0.000 0.980 394 T CB 0.258 69.166 68.868 0.066 0.000 1.036 394 T HN 0.558 nan 8.240 nan 0.000 0.526 395 F N 1.648 121.611 119.950 0.022 0.000 2.063 395 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 395 F C 2.071 177.892 175.800 0.035 0.000 1.109 395 F CA 2.511 60.529 58.000 0.030 0.000 1.212 395 F CB -0.860 38.161 39.000 0.035 0.000 0.973 395 F HN 1.093 nan 8.300 nan 0.000 0.480 396 G N 0.677 109.541 108.800 0.106 0.000 2.164 396 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.212 396 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.212 396 G C 0.231 175.255 174.900 0.207 0.000 1.031 396 G CA 0.136 45.271 45.100 0.058 0.000 0.730 396 G HN 0.552 nan 8.290 nan 0.000 0.501 397 K N 0.323 120.931 120.400 0.346 0.000 2.290 397 K HA 0.552 4.871 4.320 -0.002 0.000 0.250 397 K C 1.196 177.909 176.600 0.188 0.000 1.092 397 K CA -0.076 56.412 56.287 0.334 0.000 1.006 397 K CB -0.034 32.679 32.500 0.355 0.000 1.549 397 K HN 0.350 nan 8.250 nan 0.000 0.436 398 G N 4.476 113.361 108.800 0.142 0.000 3.651 398 G HA2 0.193 4.152 3.960 -0.002 0.000 0.279 398 G HA3 0.193 4.152 3.960 -0.002 0.000 0.279 398 G C -0.055 174.835 174.900 -0.016 0.000 1.024 398 G CA -0.349 44.846 45.100 0.158 0.000 0.813 398 G HN 0.420 nan 8.290 nan 0.000 0.518 399 L N 0.979 122.138 121.223 -0.107 0.000 2.325 399 L HA 0.574 4.913 4.340 -0.002 0.000 0.279 399 L C -0.339 176.312 176.870 -0.364 0.000 1.054 399 L CA -0.812 53.873 54.840 -0.260 0.000 0.804 399 L CB 1.998 43.926 42.059 -0.220 0.000 1.200 399 L HN -0.090 nan 8.230 nan 0.000 0.436 400 I N 2.398 122.722 120.570 -0.411 0.000 2.362 400 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 400 I C -0.299 175.659 176.117 -0.266 0.000 0.994 400 I CA -0.455 60.616 61.300 -0.381 0.000 1.158 400 I CB 1.686 39.380 38.000 -0.510 0.000 1.315 400 I HN 0.604 nan 8.210 nan 0.000 0.451 401 Q N 3.294 122.972 119.800 -0.202 0.000 2.286 401 Q HA 0.750 5.089 4.340 -0.002 0.000 0.250 401 Q C -0.302 175.662 176.000 -0.061 0.000 1.021 401 Q CA -0.583 55.161 55.803 -0.098 0.000 0.930 401 Q CB 1.961 30.688 28.738 -0.018 0.000 1.266 401 Q HN 0.604 nan 8.270 nan 0.000 0.491 402 T N -1.449 113.099 114.554 -0.011 0.000 2.749 402 T HA 0.564 4.913 4.350 -0.002 0.000 0.310 402 T C -1.768 172.943 174.700 0.018 0.000 1.496 402 T CA -0.539 61.559 62.100 -0.003 0.000 1.006 402 T CB 1.071 69.925 68.868 -0.023 0.000 1.457 402 T HN 0.234 nan 8.240 nan 0.000 0.497 403 V N 2.970 122.889 119.914 0.007 0.000 2.384 403 V HA 0.560 4.679 4.120 -0.002 0.000 0.287 403 V C -0.237 175.854 176.094 -0.005 0.000 1.020 403 V CA -0.551 61.747 62.300 -0.003 0.000 0.850 403 V CB 1.535 33.341 31.823 -0.027 0.000 0.987 403 V HN 0.730 nan 8.190 nan 0.000 0.436 404 V N 4.227 124.143 119.914 0.003 0.000 2.370 404 V HA 0.398 4.517 4.120 -0.002 0.000 0.279 404 V C -0.180 175.921 176.094 0.011 0.000 1.029 404 V CA -0.908 61.400 62.300 0.014 0.000 0.870 404 V CB 1.416 33.257 31.823 0.031 0.000 0.984 404 V HN 0.757 nan 8.190 nan 0.000 0.451 405 D N 4.844 125.250 120.400 0.011 0.000 2.308 405 D HA 0.405 5.044 4.640 -0.002 0.000 0.251 405 D C -0.035 176.291 176.300 0.042 0.000 1.127 405 D CA -0.023 53.984 54.000 0.012 0.000 0.876 405 D CB 1.860 42.664 40.800 0.006 0.000 1.176 405 D HN 0.335 nan 8.370 nan 0.000 0.446 406 L N 1.227 122.486 121.223 0.060 0.000 2.399 406 L HA 0.084 4.423 4.340 -0.002 0.000 0.266 406 L C 2.031 178.954 176.870 0.089 0.000 1.114 406 L CA -0.551 54.349 54.840 0.100 0.000 0.804 406 L CB 1.240 43.400 42.059 0.168 0.000 1.146 406 L HN 0.436 nan 8.230 nan 0.000 0.451 407 S N -0.031 115.725 115.700 0.092 0.000 2.402 407 S HA -0.202 4.267 4.470 -0.002 0.000 0.233 407 S C 0.986 175.637 174.600 0.084 0.000 1.030 407 S CA 1.379 59.626 58.200 0.078 0.000 1.003 407 S CB -0.395 62.849 63.200 0.072 0.000 0.813 407 S HN 0.843 nan 8.310 nan 0.000 0.477 408 D N 0.203 120.673 120.400 0.117 0.000 2.434 408 D HA 0.298 4.937 4.640 -0.002 0.000 0.232 408 D C 1.309 177.682 176.300 0.121 0.000 1.166 408 D CA 0.401 54.474 54.000 0.122 0.000 0.830 408 D CB -0.553 40.351 40.800 0.173 0.000 0.960 408 D HN 0.605 nan 8.370 nan 0.000 0.497 409 G N 0.244 109.096 108.800 0.087 0.000 2.205 409 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 409 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 409 G C 0.572 175.490 174.900 0.030 0.000 0.980 409 G CA 0.516 45.650 45.100 0.057 0.000 0.632 409 G HN 0.719 nan 8.290 nan 0.000 0.533 410 S N -0.455 115.285 115.700 0.066 0.000 2.652 410 S HA 0.803 5.272 4.470 -0.002 0.000 0.267 410 S C 0.478 175.003 174.600 -0.124 0.000 1.201 410 S CA 0.227 58.386 58.200 -0.069 0.000 0.996 410 S CB 2.071 65.286 63.200 0.025 0.000 1.054 410 S HN 1.842 nan 8.310 nan 0.000 0.561 411 G N -1.406 107.194 108.800 -0.333 0.000 2.704 411 G HA2 0.553 4.512 3.960 -0.002 0.000 0.293 411 G HA3 0.553 4.512 3.960 -0.002 0.000 0.293 411 G C -1.913 172.843 174.900 -0.239 0.000 1.421 411 G CA -0.682 44.292 45.100 -0.210 0.000 0.870 411 G HN 0.747 nan 8.290 nan 0.000 0.492 412 V N 1.055 120.937 119.914 -0.053 0.000 2.378 412 V HA 0.618 4.737 4.120 -0.002 0.000 0.288 412 V C 0.576 176.680 176.094 0.016 0.000 1.016 412 V CA -0.645 61.668 62.300 0.022 0.000 0.840 412 V CB 1.202 33.089 31.823 0.106 0.000 0.994 412 V HN 1.154 nan 8.190 nan 0.000 0.431 413 A N 6.185 129.019 122.820 0.024 0.000 2.395 413 A HA 0.654 4.973 4.320 -0.002 0.000 0.286 413 A C -0.311 177.343 177.584 0.116 0.000 1.193 413 A CA -0.150 51.934 52.037 0.078 0.000 0.852 413 A CB 0.017 19.097 19.000 0.134 0.000 1.118 413 A HN 0.750 nan 8.150 nan 0.000 0.524 414 V N 2.101 122.077 119.914 0.104 0.000 2.735 414 V HA 0.421 4.540 4.120 -0.002 0.000 0.310 414 V C 0.362 176.521 176.094 0.107 0.000 1.061 414 V CA -0.712 61.667 62.300 0.132 0.000 0.913 414 V CB 1.858 33.747 31.823 0.109 0.000 1.005 414 V HN 0.742 nan 8.190 nan 0.000 0.428 415 T N 3.119 117.759 114.554 0.143 0.000 2.738 415 T HA 0.241 4.590 4.350 -0.002 0.000 0.293 415 T C 1.014 175.646 174.700 -0.113 0.000 0.913 415 T CA 0.022 62.113 62.100 -0.015 0.000 1.103 415 T CB 0.827 69.683 68.868 -0.020 0.000 0.880 415 T HN 0.798 nan 8.240 nan 0.000 0.526 416 V N 0.601 120.428 119.914 -0.145 0.000 3.644 416 V HA 0.733 4.852 4.120 -0.002 0.000 0.267 416 V C 0.660 176.615 176.094 -0.232 0.000 1.277 416 V CA 0.172 62.371 62.300 -0.168 0.000 1.096 416 V CB -0.671 31.083 31.823 -0.116 0.000 0.828 416 V HN 0.861 nan 8.190 nan 0.000 0.446 417 A N 1.119 123.774 122.820 -0.276 0.000 2.588 417 A HA 0.924 5.243 4.320 -0.002 0.000 0.290 417 A C -0.759 176.598 177.584 -0.378 0.000 1.136 417 A CA -0.911 50.939 52.037 -0.312 0.000 0.681 417 A CB 1.610 20.427 19.000 -0.305 0.000 1.282 417 A HN 0.587 nan 8.150 nan 0.000 0.421 418 R N 0.003 120.275 120.500 -0.380 0.000 2.698 418 R HA 0.619 4.958 4.340 -0.002 0.000 0.275 418 R C -1.952 174.140 176.300 -0.346 0.000 1.001 418 R CA -0.604 55.273 56.100 -0.370 0.000 0.896 418 R CB 0.976 31.147 30.300 -0.216 0.000 1.218 418 R HN 0.643 nan 8.270 nan 0.000 0.462 419 Y N 1.287 121.526 120.300 -0.100 0.000 2.299 419 Y HA 0.288 4.838 4.550 -0.002 0.000 0.326 419 Y C 0.297 176.176 175.900 -0.036 0.000 1.164 419 Y CA -0.355 57.706 58.100 -0.065 0.000 1.234 419 Y CB 1.767 40.200 38.460 -0.046 0.000 1.219 419 Y HN 0.350 nan 8.280 nan 0.000 0.497 420 Q N 1.323 121.233 119.800 0.183 0.000 2.345 420 Q HA 0.287 4.626 4.340 -0.002 0.000 0.275 420 Q C -0.733 175.319 176.000 0.086 0.000 1.063 420 Q CA -1.084 54.776 55.803 0.095 0.000 0.819 420 Q CB 2.289 31.055 28.738 0.047 0.000 1.356 420 Q HN 0.794 nan 8.270 nan 0.000 0.418 421 T N -1.725 112.861 114.554 0.052 0.000 2.802 421 T HA 0.121 4.470 4.350 -0.002 0.000 0.305 421 T C -1.821 172.899 174.700 0.032 0.000 1.053 421 T CA -1.067 61.053 62.100 0.034 0.000 1.058 421 T CB 0.384 69.262 68.868 0.016 0.000 0.988 421 T HN 0.234 nan 8.240 nan 0.000 0.539 422 P HA -0.036 nan 4.420 nan 0.000 0.217 422 P C 1.368 178.676 177.300 0.013 0.000 1.148 422 P CA 1.466 64.580 63.100 0.022 0.000 0.828 422 P CB -0.302 31.409 31.700 0.017 0.000 0.783 423 A N -1.422 121.403 122.820 0.008 0.000 2.235 423 A HA 0.357 4.676 4.320 -0.002 0.000 0.208 423 A C 1.713 179.298 177.584 0.003 0.000 1.172 423 A CA 1.091 53.130 52.037 0.004 0.000 0.786 423 A CB -1.199 17.801 19.000 0.001 0.000 0.804 423 A HN 0.275 nan 8.150 nan 0.000 0.479 424 G N -2.075 106.729 108.800 0.006 0.000 2.179 424 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 424 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 424 G C 0.161 175.062 174.900 0.002 0.000 0.990 424 G CA -0.034 45.068 45.100 0.002 0.000 0.646 424 G HN 0.703 nan 8.290 nan 0.000 0.517 425 V N 1.154 121.072 119.914 0.007 0.000 2.572 425 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 425 V C 0.595 176.697 176.094 0.014 0.000 1.039 425 V CA 0.376 62.680 62.300 0.007 0.000 1.055 425 V CB 1.498 33.325 31.823 0.007 0.000 0.969 425 V HN 0.396 nan 8.190 nan 0.000 0.482 426 D N 3.636 124.040 120.400 0.007 0.000 2.339 426 D HA 0.295 4.934 4.640 -0.002 0.000 0.241 426 D C 0.991 177.305 176.300 0.023 0.000 1.183 426 D CA -0.157 53.849 54.000 0.010 0.000 0.859 426 D CB 0.727 41.521 40.800 -0.009 0.000 1.067 426 D HN 0.454 nan 8.370 nan 0.000 0.484 427 I N 3.336 123.935 120.570 0.049 0.000 2.099 427 I HA -0.277 3.893 4.170 -0.002 0.000 0.239 427 I C 2.389 178.541 176.117 0.058 0.000 1.066 427 I CA 0.722 62.060 61.300 0.063 0.000 1.324 427 I CB -0.304 37.758 38.000 0.103 0.000 1.037 427 I HN 0.622 nan 8.210 nan 0.000 0.401 428 N N 1.025 119.762 118.700 0.062 0.000 2.069 428 N HA -0.255 4.484 4.740 -0.002 0.000 0.196 428 N C 1.754 177.283 175.510 0.032 0.000 1.024 428 N CA 1.818 54.903 53.050 0.058 0.000 0.869 428 N CB 0.065 38.570 38.487 0.031 0.000 1.035 428 N HN 0.383 nan 8.380 nan 0.000 0.434 429 K N 0.408 120.815 120.400 0.011 0.000 1.968 429 K HA -0.077 4.242 4.320 -0.002 0.000 0.215 429 K C 2.337 178.928 176.600 -0.014 0.000 1.040 429 K CA 1.197 57.482 56.287 -0.003 0.000 0.959 429 K CB -0.427 32.068 32.500 -0.008 0.000 0.740 429 K HN 0.169 nan 8.250 nan 0.000 0.443 430 I N 0.868 121.432 120.570 -0.009 0.000 2.315 430 I HA -0.122 4.047 4.170 -0.002 0.000 0.248 430 I C 1.193 177.303 176.117 -0.012 0.000 1.117 430 I CA 0.890 62.182 61.300 -0.012 0.000 1.404 430 I CB -0.656 37.340 38.000 -0.006 0.000 1.071 430 I HN 0.512 nan 8.210 nan 0.000 0.419 431 G N 0.278 109.080 108.800 0.004 0.000 2.829 431 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.628 431 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.628 431 G C -0.552 174.353 174.900 0.008 0.000 1.412 431 G CA -0.668 44.438 45.100 0.011 0.000 0.864 431 G HN 0.054 nan 8.290 nan 0.000 0.544 432 V N 1.384 121.305 119.914 0.012 0.000 2.383 432 V HA 0.593 4.712 4.120 -0.002 0.000 0.275 432 V C 1.024 177.120 176.094 0.002 0.000 1.036 432 V CA 0.263 62.566 62.300 0.005 0.000 0.889 432 V CB 1.005 32.830 31.823 0.003 0.000 0.985 432 V HN 1.506 nan 8.190 nan 0.000 0.459 433 S N 6.387 122.086 115.700 -0.002 0.000 2.585 433 S HA 0.669 5.138 4.470 -0.002 0.000 0.277 433 S C -2.678 171.918 174.600 -0.006 0.000 1.241 433 S CA -1.583 56.615 58.200 -0.004 0.000 1.041 433 S CB 1.591 64.788 63.200 -0.005 0.000 0.987 433 S HN 0.493 nan 8.310 nan 0.000 0.512 434 P HA 0.311 nan 4.420 nan 0.000 0.274 434 P C -0.090 177.203 177.300 -0.011 0.000 1.231 434 P CA -0.312 62.782 63.100 -0.011 0.000 0.790 434 P CB 0.525 32.218 31.700 -0.011 0.000 0.951 435 D N 0.054 120.444 120.400 -0.015 0.000 2.201 435 D HA -0.007 4.632 4.640 -0.002 0.000 0.209 435 D C 0.249 176.543 176.300 -0.010 0.000 0.961 435 D CA 1.279 55.272 54.000 -0.011 0.000 0.861 435 D CB 0.089 40.882 40.800 -0.012 0.000 0.997 435 D HN 0.079 nan 8.370 nan 0.000 0.486 436 V N 2.942 122.844 119.914 -0.019 0.000 2.277 436 V HA 0.143 4.262 4.120 -0.002 0.000 0.269 436 V C 0.230 176.315 176.094 -0.015 0.000 1.036 436 V CA -0.693 61.597 62.300 -0.017 0.000 0.821 436 V CB 1.233 33.037 31.823 -0.032 0.000 1.052 436 V HN -0.021 nan 8.190 nan 0.000 0.462 437 Q N 4.313 124.109 119.800 -0.007 0.000 2.262 437 Q HA 0.429 4.768 4.340 -0.002 0.000 0.272 437 Q C -0.691 175.307 176.000 -0.004 0.000 1.076 437 Q CA 0.453 56.254 55.803 -0.005 0.000 0.905 437 Q CB 1.261 29.998 28.738 -0.001 0.000 1.182 437 Q HN 0.656 nan 8.270 nan 0.000 0.390 438 L N 1.238 122.458 121.223 -0.005 0.000 2.283 438 L HA 0.367 4.706 4.340 -0.002 0.000 0.259 438 L C 0.330 177.201 176.870 0.002 0.000 1.027 438 L CA -0.719 54.120 54.840 -0.003 0.000 0.828 438 L CB 1.816 43.870 42.059 -0.008 0.000 1.380 438 L HN 0.483 nan 8.230 nan 0.000 0.425 439 D N 1.994 122.396 120.400 0.004 0.000 2.563 439 D HA 0.122 4.761 4.640 -0.002 0.000 0.222 439 D C -1.672 174.632 176.300 0.007 0.000 1.145 439 D CA -1.634 52.369 54.000 0.006 0.000 1.001 439 D CB 0.893 41.697 40.800 0.006 0.000 1.049 439 D HN 0.198 nan 8.370 nan 0.000 0.515 440 P HA -0.224 nan 4.420 nan 0.000 0.223 440 P C 0.712 178.022 177.300 0.016 0.000 1.153 440 P CA 1.207 64.316 63.100 0.014 0.000 0.853 440 P CB 0.276 31.986 31.700 0.018 0.000 0.777 441 E N -1.137 119.071 120.200 0.013 0.000 2.479 441 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 441 E C 1.879 178.482 176.600 0.006 0.000 1.049 441 E CA -0.110 56.297 56.400 0.012 0.000 0.870 441 E CB -0.560 29.146 29.700 0.011 0.000 0.944 441 E HN 0.135 nan 8.360 nan 0.000 0.492 442 V N 0.744 120.661 119.914 0.005 0.000 2.317 442 V HA -0.189 3.930 4.120 -0.002 0.000 0.251 442 V C 1.013 177.102 176.094 -0.009 0.000 1.065 442 V CA 1.388 63.688 62.300 -0.000 0.000 1.049 442 V CB -0.015 31.809 31.823 0.003 0.000 0.651 442 V HN 0.160 nan 8.190 nan 0.000 0.450 443 L N 1.423 122.642 121.223 -0.007 0.000 2.307 443 L HA 0.426 4.765 4.340 -0.002 0.000 0.282 443 L C -1.952 174.902 176.870 -0.026 0.000 1.051 443 L CA -1.872 52.951 54.840 -0.029 0.000 0.804 443 L CB 1.291 43.334 42.059 -0.027 0.000 1.197 443 L HN 0.136 nan 8.230 nan 0.000 0.431 444 P HA 0.198 nan 4.420 nan 0.000 0.297 444 P C 0.252 177.527 177.300 -0.042 0.000 1.303 444 P CA -0.295 62.779 63.100 -0.043 0.000 0.753 444 P CB 0.553 32.215 31.700 -0.062 0.000 1.281 445 T N -5.935 108.611 114.554 -0.012 0.000 2.958 445 T HA 0.077 4.426 4.350 -0.002 0.000 0.256 445 T C 0.432 175.153 174.700 0.035 0.000 0.983 445 T CA -0.274 61.859 62.100 0.055 0.000 0.924 445 T CB -0.559 68.360 68.868 0.084 0.000 1.136 445 T HN 0.470 nan 8.240 nan 0.000 0.506 446 D N 2.023 122.412 120.400 -0.020 0.000 2.382 446 D HA 0.129 4.768 4.640 -0.002 0.000 0.245 446 D C 1.140 177.398 176.300 -0.071 0.000 1.120 446 D CA -0.483 53.502 54.000 -0.026 0.000 0.890 446 D CB 1.764 42.545 40.800 -0.032 0.000 1.201 446 D HN 0.157 nan 8.370 nan 0.000 0.433 447 L N 1.095 122.291 121.223 -0.044 0.000 1.989 447 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 447 L C 2.761 179.578 176.870 -0.088 0.000 1.071 447 L CA 1.562 56.366 54.840 -0.060 0.000 0.749 447 L CB -0.670 41.380 42.059 -0.016 0.000 0.890 447 L HN 0.626 nan 8.230 nan 0.000 0.431 448 E N 0.251 120.412 120.200 -0.064 0.000 2.070 448 E HA -0.221 4.128 4.350 -0.002 0.000 0.197 448 E C 2.149 178.706 176.600 -0.072 0.000 1.004 448 E CA 1.378 57.743 56.400 -0.058 0.000 0.805 448 E CB -0.205 29.468 29.700 -0.045 0.000 0.744 448 E HN 0.484 nan 8.360 nan 0.000 0.451 449 G N 0.361 109.114 108.800 -0.080 0.000 2.421 449 G HA2 -0.236 3.724 3.960 -0.002 0.000 0.216 449 G HA3 -0.236 3.724 3.960 -0.002 0.000 0.216 449 G C 1.670 176.500 174.900 -0.117 0.000 1.171 449 G CA 0.919 45.970 45.100 -0.082 0.000 0.775 449 G HN 0.239 nan 8.290 nan 0.000 0.543 450 V N 0.682 120.482 119.914 -0.190 0.000 2.252 450 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 450 V C 3.084 179.056 176.094 -0.202 0.000 1.056 450 V CA 1.999 64.124 62.300 -0.293 0.000 1.022 450 V CB -0.794 30.652 31.823 -0.629 0.000 0.641 450 V HN 0.514 nan 8.190 nan 0.000 0.445 451 c N -0.635 117.874 118.600 -0.151 0.000 2.422 451 c HA -0.128 4.441 4.570 -0.002 0.000 0.279 451 c C 2.872 176.930 174.090 -0.053 0.000 1.305 451 c CA 1.113 57.394 56.329 -0.080 0.000 1.757 451 c CB -1.265 41.217 42.510 -0.046 0.000 1.962 451 c HN 0.524 nan 8.230 nan 0.000 0.499 452 R N 0.884 121.350 120.500 -0.056 0.000 2.070 452 R HA -0.113 4.226 4.340 -0.002 0.000 0.233 452 R C 2.122 178.401 176.300 -0.034 0.000 1.137 452 R CA 1.744 57.820 56.100 -0.039 0.000 0.945 452 R CB -0.550 29.727 30.300 -0.039 0.000 0.845 452 R HN 0.376 nan 8.270 nan 0.000 0.430 453 V N 1.724 121.610 119.914 -0.046 0.000 2.287 453 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 453 V C 2.432 178.512 176.094 -0.023 0.000 1.053 453 V CA 1.750 64.028 62.300 -0.037 0.000 1.027 453 V CB -0.346 31.445 31.823 -0.052 0.000 0.646 453 V HN 0.342 nan 8.190 nan 0.000 0.447 454 L N 0.113 121.318 121.223 -0.030 0.000 2.201 454 L HA -0.033 4.306 4.340 -0.002 0.000 0.212 454 L C 2.363 179.236 176.870 0.004 0.000 1.105 454 L CA 1.428 56.265 54.840 -0.004 0.000 0.775 454 L CB -0.774 41.286 42.059 0.001 0.000 0.913 454 L HN 0.466 nan 8.230 nan 0.000 0.440 455 G N -0.781 108.015 108.800 -0.006 0.000 2.880 455 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.209 455 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.209 455 G C 0.761 175.660 174.900 -0.001 0.000 1.157 455 G CA 0.354 45.453 45.100 -0.001 0.000 0.779 455 G HN 0.408 nan 8.290 nan 0.000 0.539 456 S N 0.987 116.685 115.700 -0.003 0.000 2.593 456 S HA 0.167 4.636 4.470 -0.002 0.000 0.269 456 S C 1.237 175.839 174.600 0.003 0.000 1.334 456 S CA 0.302 58.501 58.200 -0.002 0.000 1.015 456 S CB 1.361 64.558 63.200 -0.005 0.000 0.912 456 S HN 0.260 nan 8.310 nan 0.000 0.541 457 D N 1.428 121.829 120.400 0.002 0.000 2.178 457 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 457 D C 1.417 177.721 176.300 0.007 0.000 0.980 457 D CA 1.345 55.348 54.000 0.005 0.000 0.842 457 D CB -0.703 40.098 40.800 0.003 0.000 0.948 457 D HN 0.671 nan 8.370 nan 0.000 0.472 458 A N -0.007 122.816 122.820 0.005 0.000 2.302 458 A HA 0.551 4.870 4.320 -0.002 0.000 0.219 458 A C 1.172 178.762 177.584 0.010 0.000 1.243 458 A CA 0.165 52.206 52.037 0.007 0.000 0.856 458 A CB -0.763 18.239 19.000 0.003 0.000 0.893 458 A HN 0.385 nan 8.150 nan 0.000 0.491 459 A N 1.538 124.365 122.820 0.012 0.000 2.586 459 A HA 0.431 4.750 4.320 -0.002 0.000 0.231 459 A C -2.095 175.505 177.584 0.027 0.000 1.055 459 A CA -0.515 51.533 52.037 0.018 0.000 0.756 459 A CB -0.296 18.720 19.000 0.026 0.000 0.988 459 A HN 0.345 nan 8.150 nan 0.000 0.509 460 P HA 0.216 nan 4.420 nan 0.000 0.278 460 P C -0.727 176.607 177.300 0.058 0.000 1.238 460 P CA -0.313 62.807 63.100 0.034 0.000 0.794 460 P CB 0.567 32.281 31.700 0.023 0.000 0.955 461 R N 2.837 123.370 120.500 0.055 0.000 3.701 461 R HA 0.187 4.526 4.340 -0.002 0.000 0.210 461 R C 1.392 177.741 176.300 0.081 0.000 1.598 461 R CA -0.291 55.858 56.100 0.081 0.000 1.427 461 R CB -0.648 29.688 30.300 0.060 0.000 1.339 461 R HN 0.542 nan 8.270 nan 0.000 0.720 462 L N 0.623 121.910 121.223 0.107 0.000 2.013 462 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 462 L C 0.599 177.350 176.870 -0.199 0.000 1.073 462 L CA 1.771 56.591 54.840 -0.033 0.000 0.753 462 L CB -0.228 41.812 42.059 -0.032 0.000 0.890 462 L HN 0.270 nan 8.230 nan 0.000 0.432 463 F N 0.000 119.963 119.950 0.021 0.000 2.286 463 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 463 F CA 0.000 58.010 58.000 0.017 0.000 1.383 463 F CB 0.000 39.010 39.000 0.016 0.000 1.145 463 F HN 0.000 nan 8.300 nan 0.000 0.574