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 2wya_1_A DATA FIRST_RESID 49 DATA SEQUENCE SMPKDVGILA LEVYFPAQYV DQTDLEKYNN VEAGKYTVGL GQTRMGFCSV DATA SEQUENCE QEDINSLCLT VVQRLMERIQ LPWDSVGRLE VGTETIIDKS KAVKTVLMEL DATA SEQUENCE FQDSGNTDIE GIDTTNACYG GTASLFNAAN WMESSSWDGR YAMVVCGDIA DATA SEQUENCE VYPSGNARPT GGAGAVAMLI GPKAPLALER GLRGTHMENV YDFYKPNLAS DATA SEQUENCE EYPIVDGKLS IQCYLRALDR CYTSYRKKIQ NQWKQAGSDR PFTLDDLQYM DATA SEQUENCE IFHTPFCKMV QKSLARLMFN DFLSASSDTQ TSLYKGLEAF GGLKLEDTYT DATA SEQUENCE NKDLDKALLK ASQDMFDKKT KASLYLSTHN GNMYTSSLYG CLASLLSHHS DATA SEQUENCE AQELAGSRIG AFSYGSGLAA SFFSFRVSQD AAPGSPLDKL VSSTSDLPKR DATA SEQUENCE LASRKCVSPE EFTEIMNQRE QFYHKVNFSP PGDTNSLFPG TWYLERVDEQ DATA SEQUENCE HRRKYARRPV 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.618 174.600 0.029 0.000 1.055 49 S CA 0.000 58.213 58.200 0.021 0.000 1.107 49 S CB 0.000 63.217 63.200 0.029 0.000 0.593 50 M N 4.729 124.329 119.600 0.000 0.000 2.238 50 M HA 0.343 4.820 4.480 -0.005 0.000 0.350 50 M C -1.953 174.319 176.300 -0.046 0.000 1.321 50 M CA -0.764 54.516 55.300 -0.033 0.000 1.097 50 M CB 0.436 33.002 32.600 -0.056 0.000 1.713 50 M HN 0.451 nan 8.290 nan 0.000 0.455 51 P HA 0.202 nan 4.420 nan 0.000 0.269 51 P C -1.107 176.126 177.300 -0.112 0.000 1.209 51 P CA 0.029 63.051 63.100 -0.130 0.000 0.776 51 P CB 0.182 31.617 31.700 -0.443 0.000 0.876 52 K N 0.794 121.165 120.400 -0.049 0.000 2.118 52 K HA 0.268 4.585 4.320 -0.005 0.000 0.267 52 K C 0.409 177.000 176.600 -0.016 0.000 0.991 52 K CA -0.362 55.911 56.287 -0.023 0.000 0.916 52 K CB -0.438 32.066 32.500 0.007 0.000 1.041 52 K HN 0.582 nan 8.250 nan 0.000 0.455 53 D N -0.047 120.354 120.400 0.003 0.000 2.689 53 D HA -0.126 4.511 4.640 -0.005 0.000 0.237 53 D C -0.216 176.102 176.300 0.030 0.000 1.148 53 D CA 0.868 54.889 54.000 0.034 0.000 0.656 53 D CB -1.839 38.992 40.800 0.052 0.000 1.050 53 D HN 0.410 nan 8.370 nan 0.000 0.426 54 V N -0.309 119.598 119.914 -0.011 0.000 2.599 54 V HA 0.490 4.607 4.120 -0.005 0.000 0.300 54 V C 1.540 177.677 176.094 0.072 0.000 1.034 54 V CA 1.394 63.683 62.300 -0.018 0.000 1.115 54 V CB 1.210 32.975 31.823 -0.097 0.000 0.934 54 V HN 0.555 nan 8.190 nan 0.000 0.485 55 G N 4.465 113.328 108.800 0.106 0.000 2.364 55 G HA2 0.346 4.303 3.960 -0.005 0.000 0.286 55 G HA3 0.346 4.303 3.960 -0.005 0.000 0.286 55 G C -1.257 173.734 174.900 0.152 0.000 1.241 55 G CA -1.008 44.205 45.100 0.188 0.000 0.887 55 G HN 0.526 nan 8.290 nan 0.000 0.484 56 I N 1.825 122.482 120.570 0.145 0.000 2.352 56 I HA 0.276 4.443 4.170 -0.005 0.000 0.290 56 I C 0.986 177.116 176.117 0.023 0.000 1.036 56 I CA -0.196 61.139 61.300 0.059 0.000 1.336 56 I CB 1.224 39.221 38.000 -0.005 0.000 1.407 56 I HN 0.340 nan 8.210 nan 0.000 0.497 57 L N 6.163 127.391 121.223 0.007 0.000 2.357 57 L HA 0.405 4.742 4.340 -0.005 0.000 0.211 57 L C 0.777 177.619 176.870 -0.047 0.000 1.075 57 L CA 0.261 55.092 54.840 -0.014 0.000 0.830 57 L CB 0.097 42.136 42.059 -0.032 0.000 0.996 57 L HN 0.718 nan 8.230 nan 0.000 0.467 58 A N 0.070 122.854 122.820 -0.061 0.000 2.574 58 A HA 0.706 5.023 4.320 -0.005 0.000 0.297 58 A C -1.760 175.794 177.584 -0.049 0.000 1.062 58 A CA -0.317 51.681 52.037 -0.064 0.000 0.686 58 A CB 1.848 20.792 19.000 -0.093 0.000 1.285 58 A HN -0.004 nan 8.150 nan 0.000 0.403 59 L N 0.686 121.887 121.223 -0.036 0.000 2.464 59 L HA 0.833 5.170 4.340 -0.005 0.000 0.266 59 L C -1.135 175.731 176.870 -0.006 0.000 0.965 59 L CA -0.353 54.477 54.840 -0.016 0.000 0.833 59 L CB 2.085 44.141 42.059 -0.005 0.000 1.296 59 L HN 0.848 nan 8.230 nan 0.000 0.405 60 E N 2.898 123.102 120.200 0.006 0.000 2.248 60 E HA 0.665 5.012 4.350 -0.005 0.000 0.267 60 E C -1.785 174.844 176.600 0.048 0.000 0.877 60 E CA -0.479 55.929 56.400 0.014 0.000 0.759 60 E CB 2.337 32.038 29.700 0.001 0.000 1.182 60 E HN 0.361 nan 8.360 nan 0.000 0.418 61 V N 4.134 124.080 119.914 0.054 0.000 2.628 61 V HA 0.483 4.600 4.120 -0.005 0.000 0.306 61 V C -1.142 174.971 176.094 0.032 0.000 1.045 61 V CA -0.923 61.434 62.300 0.096 0.000 0.905 61 V CB 1.426 33.346 31.823 0.161 0.000 0.997 61 V HN 0.713 nan 8.190 nan 0.000 0.436 62 Y N 5.599 125.866 120.300 -0.056 0.000 2.425 62 Y HA 0.819 5.366 4.550 -0.005 0.000 0.344 62 Y C -1.159 174.709 175.900 -0.053 0.000 0.969 62 Y CA -1.605 56.383 58.100 -0.186 0.000 1.052 62 Y CB 1.828 40.250 38.460 -0.064 0.000 1.215 62 Y HN 0.611 nan 8.280 nan 0.000 0.451 63 F N 5.003 124.411 119.950 -0.903 0.000 2.613 63 F HA 0.846 5.370 4.527 -0.005 0.000 0.310 63 F C -3.059 172.299 175.800 -0.738 0.000 1.085 63 F CA -3.158 54.462 58.000 -0.632 0.000 0.945 63 F CB 0.764 39.645 39.000 -0.197 0.000 1.298 63 F HN 0.231 nan 8.300 nan 0.000 0.455 64 P HA 0.197 nan 4.420 nan 0.000 0.273 64 P C -0.122 177.198 177.300 0.032 0.000 1.250 64 P CA -0.134 62.937 63.100 -0.048 0.000 0.793 64 P CB 1.027 32.706 31.700 -0.036 0.000 1.011 65 A N 0.225 122.878 122.820 -0.279 0.000 2.302 65 A HA 0.057 4.374 4.320 -0.005 0.000 0.219 65 A C 0.833 178.222 177.584 -0.324 0.000 1.243 65 A CA 0.346 51.998 52.037 -0.641 0.000 0.856 65 A CB -0.543 17.733 19.000 -1.207 0.000 0.893 65 A HN 0.605 nan 8.150 nan 0.000 0.491 66 Q N -0.511 119.123 119.800 -0.278 0.000 2.416 66 Q HA 0.595 4.932 4.340 -0.005 0.000 0.281 66 Q C -1.475 174.353 176.000 -0.286 0.000 1.067 66 Q CA -0.835 54.759 55.803 -0.348 0.000 0.809 66 Q CB 1.192 29.630 28.738 -0.500 0.000 1.418 66 Q HN 0.474 nan 8.270 nan 0.000 0.411 67 Y N -2.090 118.149 120.300 -0.101 0.000 2.615 67 Y HA 0.791 5.338 4.550 -0.005 0.000 0.341 67 Y C -1.497 174.538 175.900 0.225 0.000 1.089 67 Y CA -1.382 56.761 58.100 0.071 0.000 1.049 67 Y CB 1.408 39.870 38.460 0.004 0.000 1.296 67 Y HN 0.480 nan 8.280 nan 0.000 0.470 68 V N 1.739 121.830 119.914 0.295 0.000 2.483 68 V HA 0.375 4.492 4.120 -0.005 0.000 0.295 68 V C -0.930 175.245 176.094 0.136 0.000 1.035 68 V CA -0.453 61.846 62.300 -0.001 0.000 0.896 68 V CB 1.455 32.926 31.823 -0.586 0.000 0.986 68 V HN 0.953 nan 8.190 nan 0.000 0.447 69 D N 4.256 124.742 120.400 0.142 0.000 2.351 69 D HA 0.193 4.830 4.640 -0.005 0.000 0.251 69 D C 0.959 177.290 176.300 0.052 0.000 1.137 69 D CA -0.102 53.987 54.000 0.147 0.000 0.879 69 D CB 1.330 42.228 40.800 0.163 0.000 1.181 69 D HN 0.567 nan 8.370 nan 0.000 0.448 70 Q N 2.017 121.840 119.800 0.038 0.000 2.119 70 Q HA -0.097 4.240 4.340 -0.005 0.000 0.201 70 Q C 1.793 177.867 176.000 0.124 0.000 0.972 70 Q CA 1.224 57.077 55.803 0.082 0.000 0.847 70 Q CB -0.202 28.572 28.738 0.060 0.000 0.903 70 Q HN 0.619 nan 8.270 nan 0.000 0.433 71 T N 1.757 116.349 114.554 0.063 0.000 2.746 71 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 71 T C 1.218 175.948 174.700 0.050 0.000 1.039 71 T CA 1.427 63.550 62.100 0.038 0.000 1.142 71 T CB -0.185 68.697 68.868 0.022 0.000 0.866 71 T HN 0.209 nan 8.240 nan 0.000 0.444 72 D N 0.916 121.353 120.400 0.063 0.000 2.117 72 D HA -0.042 4.595 4.640 -0.005 0.000 0.197 72 D C 2.007 178.375 176.300 0.114 0.000 0.987 72 D CA 0.589 54.632 54.000 0.071 0.000 0.829 72 D CB -0.460 40.370 40.800 0.050 0.000 0.961 72 D HN 0.163 nan 8.370 nan 0.000 0.460 73 L N 1.353 122.652 121.223 0.127 0.000 2.083 73 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 73 L C 1.946 179.002 176.870 0.309 0.000 1.083 73 L CA 1.628 56.600 54.840 0.220 0.000 0.752 73 L CB -0.419 41.740 42.059 0.166 0.000 0.899 73 L HN -0.011 nan 8.230 nan 0.000 0.433 74 E N -0.581 119.719 120.200 0.168 0.000 2.058 74 E HA -0.275 4.071 4.350 -0.005 0.000 0.194 74 E C 2.120 178.700 176.600 -0.033 0.000 0.997 74 E CA 1.738 58.063 56.400 -0.126 0.000 0.801 74 E CB -0.116 29.428 29.700 -0.260 0.000 0.746 74 E HN 0.506 nan 8.360 nan 0.000 0.450 75 K N -0.085 120.333 120.400 0.030 0.000 2.057 75 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 75 K C 2.144 178.792 176.600 0.081 0.000 1.050 75 K CA 1.180 57.488 56.287 0.035 0.000 0.935 75 K CB -0.280 32.248 32.500 0.047 0.000 0.715 75 K HN 0.152 nan 8.250 nan 0.000 0.439 76 Y N 2.327 122.644 120.300 0.028 0.000 2.181 76 Y HA -0.174 4.373 4.550 -0.005 0.000 0.288 76 Y C 1.386 177.314 175.900 0.047 0.000 1.146 76 Y CA 1.473 59.599 58.100 0.045 0.000 1.164 76 Y CB -0.038 38.465 38.460 0.072 0.000 0.982 76 Y HN 0.051 nan 8.280 nan 0.000 0.515 77 N N 0.849 119.605 118.700 0.093 0.000 2.398 77 N HA -0.068 4.669 4.740 -0.005 0.000 0.188 77 N C -0.382 175.098 175.510 -0.050 0.000 1.122 77 N CA 0.719 53.782 53.050 0.021 0.000 0.866 77 N CB -0.560 38.046 38.487 0.198 0.000 0.970 77 N HN 0.421 nan 8.380 nan 0.000 0.462 78 N N -0.015 118.644 118.700 -0.068 0.000 2.740 78 N HA -0.151 4.586 4.740 -0.005 0.000 0.248 78 N C -0.381 175.079 175.510 -0.084 0.000 1.062 78 N CA 0.473 53.477 53.050 -0.077 0.000 0.704 78 N CB -1.269 37.167 38.487 -0.085 0.000 0.968 78 N HN 0.118 nan 8.380 nan 0.000 0.547 79 V N -2.789 117.052 119.914 -0.121 0.000 3.096 79 V HA 0.453 4.570 4.120 -0.005 0.000 0.319 79 V C 0.734 176.720 176.094 -0.180 0.000 1.082 79 V CA -0.908 61.291 62.300 -0.168 0.000 1.022 79 V CB 1.778 33.435 31.823 -0.277 0.000 1.103 79 V HN 0.046 nan 8.190 nan 0.000 0.455 80 E N 1.293 121.393 120.200 -0.167 0.000 2.442 80 E HA 0.356 4.703 4.350 -0.005 0.000 0.262 80 E C 0.404 176.902 176.600 -0.171 0.000 1.004 80 E CA 0.246 56.562 56.400 -0.139 0.000 0.928 80 E CB 0.970 30.602 29.700 -0.113 0.000 0.937 80 E HN 1.054 nan 8.360 nan 0.000 0.446 81 A N 2.202 124.948 122.820 -0.124 0.000 2.546 81 A HA 0.339 4.656 4.320 -0.005 0.000 0.243 81 A C 1.279 178.794 177.584 -0.115 0.000 1.063 81 A CA 0.726 52.694 52.037 -0.115 0.000 0.757 81 A CB -0.268 18.689 19.000 -0.072 0.000 0.991 81 A HN 0.843 nan 8.150 nan 0.000 0.503 82 G N 1.703 110.429 108.800 -0.123 0.000 2.195 82 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.246 82 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.246 82 G C 1.156 175.991 174.900 -0.109 0.000 0.984 82 G CA 0.910 45.954 45.100 -0.093 0.000 0.633 82 G HN 0.976 nan 8.290 nan 0.000 0.525 83 K N -0.633 119.649 120.400 -0.196 0.000 2.063 83 K HA -0.113 4.204 4.320 -0.005 0.000 0.208 83 K C 2.028 178.608 176.600 -0.034 0.000 1.048 83 K CA 2.097 58.273 56.287 -0.184 0.000 0.928 83 K CB -0.223 32.083 32.500 -0.324 0.000 0.713 83 K HN 0.480 nan 8.250 nan 0.000 0.442 84 Y N 0.042 120.296 120.300 -0.078 0.000 2.343 84 Y HA -0.025 4.522 4.550 -0.005 0.000 0.294 84 Y C 2.727 178.579 175.900 -0.081 0.000 1.122 84 Y CA 1.226 59.271 58.100 -0.092 0.000 1.173 84 Y CB -1.069 37.342 38.460 -0.081 0.000 1.077 84 Y HN 0.234 nan 8.280 nan 0.000 0.542 85 T N -2.816 111.783 114.554 0.074 0.000 2.904 85 T HA -0.029 4.318 4.350 -0.005 0.000 0.267 85 T C 1.721 176.418 174.700 -0.006 0.000 1.059 85 T CA 1.446 63.554 62.100 0.013 0.000 1.137 85 T CB -0.799 68.064 68.868 -0.009 0.000 0.879 85 T HN 0.083 nan 8.240 nan 0.000 0.467 86 V N 0.913 120.821 119.914 -0.011 0.000 2.806 86 V HA 0.334 4.451 4.120 -0.005 0.000 0.239 86 V C 3.024 179.109 176.094 -0.014 0.000 1.113 86 V CA 0.872 63.160 62.300 -0.019 0.000 1.137 86 V CB -0.996 30.808 31.823 -0.031 0.000 0.865 86 V HN 0.547 nan 8.190 nan 0.000 0.482 87 G N 0.383 109.173 108.800 -0.016 0.000 2.446 87 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.217 87 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.217 87 G C 1.488 176.386 174.900 -0.003 0.000 1.168 87 G CA 1.085 46.174 45.100 -0.019 0.000 0.771 87 G HN 0.444 nan 8.290 nan 0.000 0.551 88 L N -0.162 121.061 121.223 0.000 0.000 2.416 88 L HA 0.295 4.632 4.340 -0.005 0.000 0.216 88 L C 1.997 178.943 176.870 0.125 0.000 1.098 88 L CA 0.464 55.308 54.840 0.007 0.000 0.840 88 L CB 0.032 42.000 42.059 -0.151 0.000 0.981 88 L HN 0.405 nan 8.230 nan 0.000 0.462 89 G N 0.284 109.113 108.800 0.048 0.000 2.160 89 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.244 89 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.244 89 G C 0.012 174.899 174.900 -0.020 0.000 1.022 89 G CA -0.196 44.915 45.100 0.018 0.000 0.741 89 G HN 0.263 nan 8.290 nan 0.000 0.508 90 Q N -0.654 119.129 119.800 -0.027 0.000 2.274 90 Q HA 0.682 5.019 4.340 -0.005 0.000 0.260 90 Q C 0.934 176.859 176.000 -0.125 0.000 0.974 90 Q CA 0.051 55.802 55.803 -0.086 0.000 0.876 90 Q CB 1.752 30.450 28.738 -0.067 0.000 1.297 90 Q HN 0.222 nan 8.270 nan 0.000 0.446 91 T N 0.884 115.295 114.554 -0.239 0.000 3.114 91 T HA 0.267 4.614 4.350 -0.005 0.000 0.240 91 T C 0.155 174.734 174.700 -0.202 0.000 0.983 91 T CA 0.318 62.262 62.100 -0.260 0.000 1.151 91 T CB 0.648 69.218 68.868 -0.498 0.000 0.974 91 T HN 0.291 nan 8.240 nan 0.000 0.442 92 R N 0.091 120.436 120.500 -0.258 0.000 2.698 92 R HA 0.647 4.984 4.340 -0.005 0.000 0.275 92 R C -1.475 174.751 176.300 -0.123 0.000 1.001 92 R CA -0.524 55.467 56.100 -0.183 0.000 0.896 92 R CB 2.436 32.474 30.300 -0.437 0.000 1.218 92 R HN 0.146 nan 8.270 nan 0.000 0.462 93 M N 1.428 121.020 119.600 -0.015 0.000 2.134 93 M HA 0.438 4.915 4.480 -0.005 0.000 0.310 93 M C -0.417 175.980 176.300 0.162 0.000 0.966 93 M CA -0.402 54.905 55.300 0.012 0.000 0.922 93 M CB 1.783 34.346 32.600 -0.063 0.000 1.537 93 M HN 0.797 nan 8.290 nan 0.000 0.424 94 G N 4.187 113.069 108.800 0.136 0.000 2.483 94 G HA2 0.519 4.475 3.960 -0.005 0.000 0.248 94 G HA3 0.519 4.475 3.960 -0.005 0.000 0.248 94 G C -1.093 173.981 174.900 0.290 0.000 1.248 94 G CA -0.386 44.812 45.100 0.164 0.000 0.838 94 G HN 0.809 nan 8.290 nan 0.000 0.566 95 F N -0.990 119.044 119.950 0.139 0.000 2.686 95 F HA 0.661 5.185 4.527 -0.005 0.000 0.311 95 F C -0.870 175.022 175.800 0.154 0.000 1.128 95 F CA -1.779 56.329 58.000 0.180 0.000 0.946 95 F CB 0.722 39.911 39.000 0.316 0.000 1.336 95 F HN 0.514 nan 8.300 nan 0.000 0.457 96 C N 1.868 121.338 119.300 0.283 0.000 2.456 96 C HA 0.785 5.242 4.460 -0.005 0.000 0.325 96 C C 0.494 175.631 174.990 0.245 0.000 1.217 96 C CA -0.314 58.802 59.018 0.163 0.000 1.687 96 C CB 1.279 29.117 27.740 0.163 0.000 2.270 96 C HN 1.043 nan 8.230 nan 0.000 0.499 97 S N 1.306 117.103 115.700 0.161 0.000 2.641 97 S HA 0.251 4.717 4.470 -0.005 0.000 0.261 97 S C 1.185 175.840 174.600 0.092 0.000 1.257 97 S CA 0.062 58.344 58.200 0.137 0.000 0.983 97 S CB 0.361 63.607 63.200 0.078 0.000 0.990 97 S HN 1.255 nan 8.310 nan 0.000 0.572 98 V N -1.446 118.495 119.914 0.045 0.000 3.078 98 V HA -0.082 4.035 4.120 -0.005 0.000 0.265 98 V C 2.212 178.336 176.094 0.050 0.000 1.122 98 V CA 1.671 63.994 62.300 0.038 0.000 1.141 98 V CB -1.625 30.180 31.823 -0.029 0.000 0.735 98 V HN 0.883 nan 8.190 nan 0.000 0.498 99 Q N 0.541 120.366 119.800 0.042 0.000 2.364 99 Q HA 0.013 4.350 4.340 -0.005 0.000 0.207 99 Q C 0.390 176.488 176.000 0.163 0.000 0.970 99 Q CA 0.831 56.681 55.803 0.078 0.000 0.888 99 Q CB 0.201 28.954 28.738 0.026 0.000 0.951 99 Q HN 0.823 nan 8.270 nan 0.000 0.469 100 E N 0.799 121.088 120.200 0.149 0.000 2.238 100 E HA 0.190 4.537 4.350 -0.005 0.000 0.267 100 E C -1.231 175.466 176.600 0.161 0.000 0.887 100 E CA -0.553 55.958 56.400 0.185 0.000 0.769 100 E CB 1.571 31.384 29.700 0.188 0.000 1.187 100 E HN 0.141 nan 8.360 nan 0.000 0.416 101 D N 0.904 121.406 120.400 0.170 0.000 2.744 101 D HA 0.107 4.744 4.640 -0.005 0.000 0.304 101 D C 0.483 176.835 176.300 0.086 0.000 1.179 101 D CA -0.757 53.321 54.000 0.129 0.000 1.024 101 D CB 0.352 41.243 40.800 0.152 0.000 1.453 101 D HN 0.366 nan 8.370 nan 0.000 0.529 102 I N 0.501 121.108 120.570 0.061 0.000 2.286 102 I HA -0.185 3.982 4.170 -0.005 0.000 0.248 102 I C 1.242 177.333 176.117 -0.043 0.000 1.115 102 I CA 1.574 62.895 61.300 0.034 0.000 1.392 102 I CB -0.693 37.333 38.000 0.042 0.000 1.065 102 I HN 0.320 nan 8.210 nan 0.000 0.418 103 N N 0.424 119.065 118.700 -0.098 0.000 2.084 103 N HA -0.172 4.565 4.740 -0.005 0.000 0.190 103 N C 2.122 177.371 175.510 -0.434 0.000 1.030 103 N CA 1.867 54.734 53.050 -0.306 0.000 0.849 103 N CB -0.686 37.517 38.487 -0.474 0.000 1.012 103 N HN 0.588 nan 8.380 nan 0.000 0.423 104 S N 0.484 115.982 115.700 -0.337 0.000 2.383 104 S HA -0.022 4.445 4.470 -0.005 0.000 0.227 104 S C 2.042 176.561 174.600 -0.136 0.000 1.026 104 S CA 0.484 58.556 58.200 -0.214 0.000 0.981 104 S CB -0.453 62.810 63.200 0.105 0.000 0.818 104 S HN 0.035 nan 8.310 nan 0.000 0.472 105 L N 1.554 122.733 121.223 -0.073 0.000 2.017 105 L HA -0.020 4.317 4.340 -0.005 0.000 0.208 105 L C 2.890 179.696 176.870 -0.107 0.000 1.073 105 L CA 1.249 56.056 54.840 -0.056 0.000 0.745 105 L CB -1.172 40.953 42.059 0.109 0.000 0.894 105 L HN 0.464 nan 8.230 nan 0.000 0.432 106 C N -1.332 117.900 119.300 -0.113 0.000 2.466 106 C HA -0.078 4.379 4.460 -0.005 0.000 0.278 106 C C 2.742 177.621 174.990 -0.185 0.000 1.288 106 C CA 0.074 59.023 59.018 -0.116 0.000 1.722 106 C CB -0.835 26.839 27.740 -0.110 0.000 2.017 106 C HN 0.454 nan 8.230 nan 0.000 0.488 107 L N 0.573 121.602 121.223 -0.323 0.000 2.042 107 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 107 L C 2.715 179.438 176.870 -0.244 0.000 1.076 107 L CA 1.842 56.383 54.840 -0.498 0.000 0.749 107 L CB -1.081 40.330 42.059 -1.080 0.000 0.893 107 L HN 0.368 nan 8.230 nan 0.000 0.432 108 T N -1.041 113.447 114.554 -0.111 0.000 2.674 108 T HA -0.208 4.139 4.350 -0.005 0.000 0.265 108 T C 1.869 176.532 174.700 -0.062 0.000 1.039 108 T CA 1.594 63.687 62.100 -0.011 0.000 1.150 108 T CB -0.301 68.329 68.868 -0.397 0.000 0.864 108 T HN 0.143 nan 8.240 nan 0.000 0.427 109 V N 1.084 120.943 119.914 -0.091 0.000 2.453 109 V HA -0.100 4.017 4.120 -0.005 0.000 0.247 109 V C 2.442 178.532 176.094 -0.007 0.000 1.048 109 V CA 1.308 63.602 62.300 -0.009 0.000 1.049 109 V CB -0.345 31.509 31.823 0.051 0.000 0.672 109 V HN 0.328 nan 8.190 nan 0.000 0.457 110 V N -0.226 119.674 119.914 -0.024 0.000 2.307 110 V HA -0.293 3.824 4.120 -0.005 0.000 0.245 110 V C 2.373 178.463 176.094 -0.006 0.000 1.045 110 V CA 2.517 64.813 62.300 -0.007 0.000 1.024 110 V CB -0.667 31.157 31.823 0.002 0.000 0.651 110 V HN 0.645 nan 8.190 nan 0.000 0.449 111 Q N -0.086 119.719 119.800 0.008 0.000 2.119 111 Q HA -0.227 4.110 4.340 -0.005 0.000 0.201 111 Q C 2.455 178.467 176.000 0.020 0.000 0.972 111 Q CA 1.676 57.504 55.803 0.042 0.000 0.847 111 Q CB -0.110 28.745 28.738 0.194 0.000 0.903 111 Q HN 0.546 nan 8.270 nan 0.000 0.433 112 R N -0.039 120.473 120.500 0.021 0.000 2.081 112 R HA -0.181 4.156 4.340 -0.005 0.000 0.235 112 R C 2.271 178.556 176.300 -0.026 0.000 1.131 112 R CA 1.364 57.461 56.100 -0.004 0.000 0.960 112 R CB -0.341 29.957 30.300 -0.003 0.000 0.856 112 R HN 0.346 nan 8.270 nan 0.000 0.436 113 L N 0.982 122.190 121.223 -0.025 0.000 1.989 113 L HA -0.154 4.183 4.340 -0.005 0.000 0.211 113 L C 2.172 179.005 176.870 -0.062 0.000 1.071 113 L CA 1.894 56.711 54.840 -0.039 0.000 0.749 113 L CB -0.427 41.614 42.059 -0.031 0.000 0.890 113 L HN 0.265 nan 8.230 nan 0.000 0.431 114 M N -0.974 118.585 119.600 -0.068 0.000 2.117 114 M HA -0.214 4.263 4.480 -0.005 0.000 0.262 114 M C 2.125 178.345 176.300 -0.134 0.000 1.065 114 M CA 1.906 57.136 55.300 -0.117 0.000 1.114 114 M CB -0.460 32.044 32.600 -0.159 0.000 1.361 114 M HN 0.315 nan 8.290 nan 0.000 0.408 115 E N -0.154 119.987 120.200 -0.098 0.000 2.072 115 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 115 E C 2.086 178.639 176.600 -0.079 0.000 0.985 115 E CA 0.892 57.238 56.400 -0.089 0.000 0.801 115 E CB -0.133 29.535 29.700 -0.053 0.000 0.750 115 E HN 0.387 nan 8.360 nan 0.000 0.452 116 R N 1.323 121.783 120.500 -0.067 0.000 2.081 116 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 116 R C 2.253 178.514 176.300 -0.065 0.000 1.131 116 R CA 1.562 57.626 56.100 -0.059 0.000 0.960 116 R CB -0.192 30.076 30.300 -0.052 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.436 117 I N -1.636 118.887 120.570 -0.078 0.000 3.875 117 I HA 0.158 4.325 4.170 -0.005 0.000 0.329 117 I C -0.458 175.606 176.117 -0.089 0.000 1.295 117 I CA -0.111 61.142 61.300 -0.079 0.000 1.129 117 I CB 0.142 38.087 38.000 -0.092 0.000 1.008 117 I HN 0.163 nan 8.210 nan 0.000 0.413 118 Q N 1.539 121.273 119.800 -0.109 0.000 2.452 118 Q HA -0.179 4.158 4.340 -0.005 0.000 0.318 118 Q C -0.320 175.584 176.000 -0.160 0.000 1.386 118 Q CA 0.311 56.030 55.803 -0.140 0.000 0.872 118 Q CB -1.550 27.127 28.738 -0.102 0.000 1.151 118 Q HN 0.546 nan 8.270 nan 0.000 0.417 119 L N 1.445 122.560 121.223 -0.180 0.000 2.361 119 L HA 0.272 4.609 4.340 -0.005 0.000 0.278 119 L C -1.940 174.778 176.870 -0.252 0.000 1.113 119 L CA -1.206 53.548 54.840 -0.144 0.000 0.849 119 L CB 0.595 42.588 42.059 -0.109 0.000 1.155 119 L HN -0.066 nan 8.230 nan 0.000 0.452 120 P HA -0.014 nan 4.420 nan 0.000 0.268 120 P C 0.219 177.489 177.300 -0.051 0.000 1.205 120 P CA -0.121 62.872 63.100 -0.178 0.000 0.771 120 P CB 0.327 32.034 31.700 0.012 0.000 0.858 121 W N 1.844 123.195 121.300 0.085 0.000 2.350 121 W HA -0.136 4.521 4.660 -0.005 0.000 0.289 121 W C 1.206 177.885 176.519 0.266 0.000 1.215 121 W CA 1.812 59.251 57.345 0.156 0.000 1.236 121 W CB -0.986 28.514 29.460 0.067 0.000 1.130 121 W HN 0.465 nan 8.180 nan 0.000 0.541 122 D N -0.387 120.251 120.400 0.396 0.000 2.349 122 D HA -0.097 4.540 4.640 -0.005 0.000 0.224 122 D C 1.485 177.905 176.300 0.199 0.000 1.029 122 D CA 0.976 55.136 54.000 0.266 0.000 0.879 122 D CB -0.759 40.159 40.800 0.196 0.000 0.906 122 D HN 0.043 nan 8.370 nan 0.000 0.528 123 S N -0.877 114.964 115.700 0.235 0.000 2.556 123 S HA 0.176 4.643 4.470 -0.005 0.000 0.216 123 S C 0.508 175.279 174.600 0.284 0.000 0.970 123 S CA -0.524 57.805 58.200 0.216 0.000 0.912 123 S CB 0.014 63.394 63.200 0.300 0.000 0.790 123 S HN 0.028 nan 8.310 nan 0.000 0.504 124 V N 1.898 121.975 119.914 0.272 0.000 2.347 124 V HA 0.659 4.776 4.120 -0.005 0.000 0.280 124 V C 1.170 177.305 176.094 0.068 0.000 1.021 124 V CA -0.118 62.305 62.300 0.204 0.000 0.847 124 V CB 1.076 32.982 31.823 0.139 0.000 0.990 124 V HN 0.433 nan 8.190 nan 0.000 0.444 125 G N 4.546 113.414 108.800 0.114 0.000 2.939 125 G HA2 0.180 4.137 3.960 -0.005 0.000 0.216 125 G HA3 0.180 4.137 3.960 -0.005 0.000 0.216 125 G C 0.525 175.202 174.900 -0.372 0.000 1.125 125 G CA -0.116 45.022 45.100 0.064 0.000 0.766 125 G HN 0.513 nan 8.290 nan 0.000 0.541 126 R N -0.562 119.608 120.500 -0.550 0.000 2.584 126 R HA 0.613 4.950 4.340 -0.005 0.000 0.276 126 R C -2.409 173.642 176.300 -0.415 0.000 1.046 126 R CA -0.732 54.925 56.100 -0.738 0.000 0.906 126 R CB 1.880 31.346 30.300 -1.391 0.000 1.215 126 R HN 0.081 nan 8.270 nan 0.000 0.449 127 L N 2.487 123.495 121.223 -0.358 0.000 2.516 127 L HA 0.546 4.883 4.340 -0.005 0.000 0.267 127 L C -1.790 174.950 176.870 -0.217 0.000 0.957 127 L CA -0.034 54.649 54.840 -0.261 0.000 0.860 127 L CB 2.051 43.919 42.059 -0.318 0.000 1.265 127 L HN 0.837 nan 8.230 nan 0.000 0.403 128 E N 3.304 123.403 120.200 -0.168 0.000 2.321 128 E HA 0.690 5.037 4.350 -0.005 0.000 0.278 128 E C -1.975 174.556 176.600 -0.115 0.000 0.902 128 E CA -0.740 55.574 56.400 -0.143 0.000 0.758 128 E CB 2.340 31.951 29.700 -0.148 0.000 1.213 128 E HN 0.448 nan 8.360 nan 0.000 0.426 129 V N 2.842 122.698 119.914 -0.096 0.000 2.417 129 V HA 0.678 4.795 4.120 -0.005 0.000 0.291 129 V C 0.400 176.453 176.094 -0.068 0.000 1.024 129 V CA -0.316 61.938 62.300 -0.077 0.000 0.861 129 V CB 1.552 33.337 31.823 -0.063 0.000 0.985 129 V HN 0.731 nan 8.190 nan 0.000 0.436 130 G N 2.063 110.822 108.800 -0.069 0.000 2.343 130 G HA2 0.631 4.588 3.960 -0.005 0.000 0.319 130 G HA3 0.631 4.588 3.960 -0.005 0.000 0.319 130 G C -0.520 174.375 174.900 -0.009 0.000 1.126 130 G CA -0.278 44.787 45.100 -0.057 0.000 0.889 130 G HN 0.749 nan 8.290 nan 0.000 0.457 131 T N -0.121 114.441 114.554 0.013 0.000 2.786 131 T HA 0.424 4.771 4.350 -0.005 0.000 0.316 131 T C -0.245 174.496 174.700 0.068 0.000 1.503 131 T CA -0.309 61.826 62.100 0.059 0.000 1.019 131 T CB 1.607 70.510 68.868 0.057 0.000 1.415 131 T HN 0.691 nan 8.240 nan 0.000 0.496 132 E N 0.295 120.564 120.200 0.115 0.000 2.714 132 E HA 0.277 4.624 4.350 -0.005 0.000 0.219 132 E C -0.568 176.129 176.600 0.160 0.000 0.979 132 E CA -0.474 55.996 56.400 0.117 0.000 1.092 132 E CB 0.544 30.296 29.700 0.087 0.000 1.049 132 E HN 0.347 nan 8.360 nan 0.000 0.487 133 T N 2.685 117.332 114.554 0.156 0.000 2.910 133 T HA 0.315 4.662 4.350 -0.005 0.000 0.323 133 T C -0.360 174.401 174.700 0.101 0.000 1.091 133 T CA -0.458 61.731 62.100 0.148 0.000 0.960 133 T CB 0.301 69.256 68.868 0.146 0.000 1.024 133 T HN 0.156 nan 8.240 nan 0.000 0.509 134 I N 5.494 126.127 120.570 0.105 0.000 2.330 134 I HA 0.334 4.501 4.170 -0.005 0.000 0.289 134 I C 1.143 177.313 176.117 0.089 0.000 1.001 134 I CA -0.810 60.541 61.300 0.084 0.000 1.193 134 I CB 1.014 39.064 38.000 0.085 0.000 1.345 134 I HN 0.676 nan 8.210 nan 0.000 0.461 135 I N 0.491 121.098 120.570 0.061 0.000 4.154 135 I HA 0.439 4.606 4.170 -0.005 0.000 0.334 135 I C -0.015 176.122 176.117 0.033 0.000 1.371 135 I CA 0.107 61.443 61.300 0.059 0.000 1.110 135 I CB 0.827 38.854 38.000 0.044 0.000 1.085 135 I HN 0.345 nan 8.210 nan 0.000 0.398 136 D N 1.821 122.235 120.400 0.024 0.000 2.990 136 D HA 0.220 4.857 4.640 -0.005 0.000 0.227 136 D C -0.064 176.240 176.300 0.008 0.000 1.249 136 D CA -0.342 53.657 54.000 -0.002 0.000 0.891 136 D CB 2.307 43.103 40.800 -0.007 0.000 1.647 136 D HN 0.024 nan 8.370 nan 0.000 0.530 137 K N 0.503 120.905 120.400 0.003 0.000 2.432 137 K HA -0.004 4.313 4.320 -0.005 0.000 0.196 137 K C 1.538 178.140 176.600 0.005 0.000 1.038 137 K CA 0.684 56.977 56.287 0.010 0.000 0.986 137 K CB 0.373 32.880 32.500 0.011 0.000 0.782 137 K HN 0.351 nan 8.250 nan 0.000 0.485 138 S N -0.266 115.433 115.700 -0.002 0.000 2.741 138 S HA 0.065 4.532 4.470 -0.005 0.000 0.245 138 S C 0.554 175.150 174.600 -0.007 0.000 1.083 138 S CA -0.431 57.767 58.200 -0.004 0.000 0.873 138 S CB 0.175 63.373 63.200 -0.005 0.000 0.814 138 S HN 0.016 nan 8.310 nan 0.000 0.476 139 K N 2.362 122.758 120.400 -0.008 0.000 2.285 139 K HA 0.640 4.957 4.320 -0.005 0.000 0.286 139 K C -0.199 176.393 176.600 -0.013 0.000 1.072 139 K CA -0.314 55.967 56.287 -0.010 0.000 0.913 139 K CB 0.838 33.335 32.500 -0.006 0.000 1.067 139 K HN 0.407 nan 8.250 nan 0.000 0.479 140 A N 3.560 126.367 122.820 -0.022 0.000 2.407 140 A HA 0.123 4.440 4.320 -0.005 0.000 0.248 140 A C 1.305 178.865 177.584 -0.040 0.000 1.082 140 A CA -0.572 51.448 52.037 -0.030 0.000 0.785 140 A CB 0.776 19.753 19.000 -0.039 0.000 1.020 140 A HN 0.684 nan 8.150 nan 0.000 0.489 141 V N 2.248 122.135 119.914 -0.044 0.000 2.380 141 V HA -0.275 3.842 4.120 -0.005 0.000 0.251 141 V C 2.609 178.653 176.094 -0.083 0.000 1.063 141 V CA 2.617 64.876 62.300 -0.067 0.000 1.055 141 V CB -0.927 30.858 31.823 -0.064 0.000 0.657 141 V HN 1.085 nan 8.190 nan 0.000 0.455 142 K N 1.567 121.921 120.400 -0.077 0.000 2.089 142 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 142 K C 2.105 178.657 176.600 -0.081 0.000 1.048 142 K CA 2.587 58.822 56.287 -0.088 0.000 0.926 142 K CB -1.005 31.437 32.500 -0.097 0.000 0.714 142 K HN 0.668 nan 8.250 nan 0.000 0.448 143 T N -2.230 112.283 114.554 -0.067 0.000 2.821 143 T HA -0.074 4.273 4.350 -0.005 0.000 0.267 143 T C 1.923 176.587 174.700 -0.059 0.000 1.046 143 T CA 1.352 63.418 62.100 -0.056 0.000 1.139 143 T CB -0.655 68.189 68.868 -0.041 0.000 0.871 143 T HN -0.018 nan 8.240 nan 0.000 0.454 144 V N 1.683 121.550 119.914 -0.078 0.000 2.427 144 V HA 0.019 4.136 4.120 -0.005 0.000 0.248 144 V C 2.739 178.738 176.094 -0.158 0.000 1.051 144 V CA 1.219 63.450 62.300 -0.115 0.000 1.048 144 V CB -0.760 30.971 31.823 -0.154 0.000 0.666 144 V HN 0.468 nan 8.190 nan 0.000 0.456 145 L N -0.795 120.348 121.223 -0.134 0.000 2.265 145 L HA -0.159 4.178 4.340 -0.005 0.000 0.215 145 L C 2.487 179.381 176.870 0.040 0.000 1.117 145 L CA 0.878 55.662 54.840 -0.094 0.000 0.782 145 L CB -0.495 41.535 42.059 -0.048 0.000 0.914 145 L HN 0.316 nan 8.230 nan 0.000 0.441 146 M N -0.729 118.885 119.600 0.022 0.000 2.446 146 M HA -0.150 4.327 4.480 -0.005 0.000 0.263 146 M C 2.003 178.346 176.300 0.072 0.000 1.066 146 M CA 1.151 56.506 55.300 0.093 0.000 1.087 146 M CB -0.882 31.727 32.600 0.014 0.000 1.406 146 M HN 0.199 nan 8.290 nan 0.000 0.459 147 E N 0.487 120.671 120.200 -0.028 0.000 2.219 147 E HA -0.159 4.188 4.350 -0.005 0.000 0.198 147 E C 2.031 178.590 176.600 -0.069 0.000 0.998 147 E CA 1.106 57.462 56.400 -0.072 0.000 0.818 147 E CB -0.332 29.266 29.700 -0.170 0.000 0.741 147 E HN 0.545 nan 8.360 nan 0.000 0.477 148 L N -1.262 119.928 121.223 -0.056 0.000 2.418 148 L HA 0.006 4.343 4.340 -0.005 0.000 0.218 148 L C 1.626 178.335 176.870 -0.268 0.000 1.125 148 L CA 0.413 55.165 54.840 -0.146 0.000 0.835 148 L CB -0.066 41.856 42.059 -0.228 0.000 0.953 148 L HN 0.028 nan 8.230 nan 0.000 0.454 149 F N -0.829 119.118 119.950 -0.005 0.000 2.667 149 F HA 0.004 4.528 4.527 -0.005 0.000 0.288 149 F C 2.542 178.272 175.800 -0.117 0.000 1.086 149 F CA -0.081 57.915 58.000 -0.007 0.000 1.297 149 F CB 0.064 39.091 39.000 0.044 0.000 1.059 149 F HN -0.025 nan 8.300 nan 0.000 0.624 150 Q N 0.363 120.208 119.800 0.075 0.000 2.119 150 Q HA -0.157 4.180 4.340 -0.005 0.000 0.201 150 Q C 0.788 176.743 176.000 -0.076 0.000 0.972 150 Q CA 1.898 57.705 55.803 0.007 0.000 0.847 150 Q CB -0.474 28.265 28.738 0.002 0.000 0.903 150 Q HN 0.203 nan 8.270 nan 0.000 0.433 151 D N 1.593 121.910 120.400 -0.139 0.000 2.219 151 D HA -0.112 4.525 4.640 -0.005 0.000 0.205 151 D C 2.028 178.176 176.300 -0.254 0.000 0.970 151 D CA 1.598 55.492 54.000 -0.176 0.000 0.851 151 D CB -0.071 40.619 40.800 -0.184 0.000 0.943 151 D HN 0.480 nan 8.370 nan 0.000 0.488 152 S N -0.971 114.495 115.700 -0.390 0.000 2.561 152 S HA 0.170 4.637 4.470 -0.005 0.000 0.225 152 S C 1.747 176.242 174.600 -0.176 0.000 0.977 152 S CA 0.829 58.758 58.200 -0.450 0.000 0.926 152 S CB 0.188 62.869 63.200 -0.865 0.000 0.769 152 S HN 0.303 nan 8.310 nan 0.000 0.533 153 G N 1.184 109.923 108.800 -0.101 0.000 2.157 153 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.239 153 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.239 153 G C -0.149 174.762 174.900 0.017 0.000 0.982 153 G CA -0.011 45.069 45.100 -0.033 0.000 0.650 153 G HN 0.674 nan 8.290 nan 0.000 0.527 154 N N 0.996 119.733 118.700 0.063 0.000 2.678 154 N HA 0.487 5.224 4.740 -0.005 0.000 0.231 154 N C 1.205 176.760 175.510 0.074 0.000 1.038 154 N CA 0.446 53.560 53.050 0.106 0.000 0.932 154 N CB 0.743 39.362 38.487 0.220 0.000 1.176 154 N HN 0.357 nan 8.380 nan 0.000 0.511 155 T N -1.399 113.167 114.554 0.020 0.000 3.040 155 T HA 0.111 4.458 4.350 -0.005 0.000 0.266 155 T C 0.313 174.988 174.700 -0.040 0.000 1.005 155 T CA -0.361 61.731 62.100 -0.014 0.000 0.906 155 T CB -0.051 68.811 68.868 -0.011 0.000 1.082 155 T HN 0.212 nan 8.240 nan 0.000 0.531 156 D N 1.923 122.307 120.400 -0.028 0.000 2.619 156 D HA 0.279 4.916 4.640 -0.005 0.000 0.224 156 D C -0.576 175.688 176.300 -0.060 0.000 1.133 156 D CA -0.567 53.416 54.000 -0.030 0.000 1.017 156 D CB -0.726 40.073 40.800 -0.001 0.000 1.077 156 D HN 0.528 nan 8.370 nan 0.000 0.503 157 I N 1.882 122.381 120.570 -0.118 0.000 2.448 157 I HA 0.213 4.380 4.170 -0.005 0.000 0.281 157 I C 0.452 176.435 176.117 -0.224 0.000 1.027 157 I CA -0.951 60.227 61.300 -0.204 0.000 1.111 157 I CB 1.683 39.496 38.000 -0.313 0.000 1.236 157 I HN 0.122 nan 8.210 nan 0.000 0.452 158 E N 4.560 124.597 120.200 -0.270 0.000 2.408 158 E HA 0.507 4.854 4.350 -0.005 0.000 0.259 158 E C 0.217 176.629 176.600 -0.313 0.000 1.110 158 E CA 0.373 56.609 56.400 -0.273 0.000 0.929 158 E CB 0.960 30.462 29.700 -0.330 0.000 0.971 158 E HN 0.849 nan 8.360 nan 0.000 0.438 159 G N 1.252 109.916 108.800 -0.227 0.000 2.617 159 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.686 159 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.686 159 G C -0.376 174.437 174.900 -0.146 0.000 1.214 159 G CA -0.316 44.665 45.100 -0.199 0.000 0.796 159 G HN 0.688 nan 8.290 nan 0.000 0.654 160 I N -2.666 117.836 120.570 -0.113 0.000 4.192 160 I HA 0.838 5.005 4.170 -0.005 0.000 0.170 160 I C -0.736 175.333 176.117 -0.080 0.000 0.593 160 I CA -0.911 60.335 61.300 -0.089 0.000 2.365 160 I CB 0.718 38.679 38.000 -0.066 0.000 1.194 160 I HN 0.375 nan 8.210 nan 0.000 0.418 161 D N 0.516 120.880 120.400 -0.059 0.000 2.299 161 D HA 0.655 5.292 4.640 -0.005 0.000 0.243 161 D C -1.026 175.250 176.300 -0.041 0.000 0.982 161 D CA -0.016 53.954 54.000 -0.050 0.000 0.924 161 D CB 2.204 42.983 40.800 -0.034 0.000 1.238 161 D HN 0.522 nan 8.370 nan 0.000 0.484 162 T N -0.110 114.421 114.554 -0.039 0.000 2.971 162 T HA 0.590 4.937 4.350 -0.005 0.000 0.304 162 T C -1.447 173.242 174.700 -0.017 0.000 1.038 162 T CA -0.366 61.717 62.100 -0.028 0.000 1.007 162 T CB 0.936 69.780 68.868 -0.039 0.000 1.055 162 T HN 0.183 nan 8.240 nan 0.000 0.451 163 T N 4.607 119.162 114.554 0.002 0.000 2.928 163 T HA 0.599 4.946 4.350 -0.005 0.000 0.296 163 T C -1.133 173.579 174.700 0.021 0.000 1.000 163 T CA -0.742 61.366 62.100 0.013 0.000 0.989 163 T CB 1.034 69.915 68.868 0.021 0.000 1.005 163 T HN 0.653 nan 8.240 nan 0.000 0.442 164 N N 1.782 120.497 118.700 0.025 0.000 2.699 164 N HA 0.532 5.269 4.740 -0.005 0.000 0.271 164 N C 0.241 175.730 175.510 -0.035 0.000 1.216 164 N CA 0.453 53.501 53.050 -0.004 0.000 0.844 164 N CB 0.697 39.164 38.487 -0.033 0.000 1.462 164 N HN 0.940 nan 8.380 nan 0.000 0.555 165 A N 1.279 124.077 122.820 -0.037 0.000 5.481 165 A HA -0.346 3.970 4.320 -0.005 0.000 0.318 165 A C 1.412 178.889 177.584 -0.178 0.000 1.837 165 A CA 1.330 53.291 52.037 -0.127 0.000 0.717 165 A CB -1.674 17.204 19.000 -0.203 0.000 1.349 165 A HN 0.848 nan 8.150 nan 0.000 0.388 166 C N -1.814 117.306 119.300 -0.300 0.000 2.573 166 C HA 0.310 4.767 4.460 -0.005 0.000 0.273 166 C C 1.787 176.680 174.990 -0.162 0.000 1.346 166 C CA 1.133 59.998 59.018 -0.255 0.000 1.702 166 C CB -2.045 25.381 27.740 -0.523 0.000 1.751 166 C HN 0.621 nan 8.230 nan 0.000 0.583 167 Y N 1.123 121.269 120.300 -0.258 0.000 2.478 167 Y HA 0.244 4.790 4.550 -0.006 0.000 0.261 167 Y C 2.133 177.938 175.900 -0.157 0.000 1.127 167 Y CA 0.833 58.795 58.100 -0.230 0.000 1.288 167 Y CB -0.345 37.950 38.460 -0.275 0.000 1.084 167 Y HN 0.225 nan 8.280 nan 0.000 0.530 168 G N 0.053 108.788 108.800 -0.107 0.000 2.450 168 G HA2 -0.267 3.689 3.960 -0.005 0.000 0.220 168 G HA3 -0.267 3.689 3.960 -0.005 0.000 0.220 168 G C 1.846 176.615 174.900 -0.218 0.000 1.130 168 G CA 0.831 45.848 45.100 -0.137 0.000 0.760 168 G HN 0.554 nan 8.290 nan 0.000 0.557 169 G N 0.250 108.949 108.800 -0.167 0.000 2.421 169 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.216 169 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.216 169 G C 1.833 176.531 174.900 -0.337 0.000 1.171 169 G CA 1.682 46.675 45.100 -0.178 0.000 0.775 169 G HN 0.371 nan 8.290 nan 0.000 0.543 170 T N 1.686 115.995 114.554 -0.409 0.000 2.746 170 T HA 0.028 4.375 4.350 -0.005 0.000 0.267 170 T C 2.815 176.884 174.700 -1.052 0.000 1.039 170 T CA 1.442 63.081 62.100 -0.769 0.000 1.142 170 T CB -0.363 67.925 68.868 -0.967 0.000 0.866 170 T HN 0.372 nan 8.240 nan 0.000 0.444 171 A N 1.127 123.400 122.820 -0.912 0.000 1.908 171 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 171 A C 2.574 179.991 177.584 -0.279 0.000 1.181 171 A CA 2.211 53.953 52.037 -0.491 0.000 0.627 171 A CB -1.124 17.738 19.000 -0.231 0.000 0.818 171 A HN 0.463 nan 8.150 nan 0.000 0.445 172 S N -0.892 114.646 115.700 -0.271 0.000 2.368 172 S HA -0.140 4.327 4.470 -0.005 0.000 0.225 172 S C 1.938 176.438 174.600 -0.166 0.000 1.030 172 S CA 1.490 59.580 58.200 -0.183 0.000 0.999 172 S CB -0.474 62.618 63.200 -0.180 0.000 0.844 172 S HN 0.502 nan 8.310 nan 0.000 0.459 173 L N 0.935 122.003 121.223 -0.257 0.000 2.017 173 L HA 0.030 4.367 4.340 -0.005 0.000 0.208 173 L C 1.949 178.828 176.870 0.015 0.000 1.073 173 L CA 1.984 56.725 54.840 -0.166 0.000 0.745 173 L CB -1.068 40.838 42.059 -0.255 0.000 0.894 173 L HN 0.293 nan 8.230 nan 0.000 0.432 174 F N 0.354 120.179 119.950 -0.208 0.000 2.134 174 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 174 F C 2.480 178.230 175.800 -0.084 0.000 1.097 174 F CA 1.107 59.004 58.000 -0.172 0.000 1.264 174 F CB -1.597 37.290 39.000 -0.188 0.000 1.001 174 F HN 0.266 nan 8.300 nan 0.000 0.479 175 N N 0.353 119.127 118.700 0.123 0.000 2.166 175 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 175 N C 2.039 177.616 175.510 0.111 0.000 1.019 175 N CA 1.411 54.511 53.050 0.083 0.000 0.856 175 N CB -0.657 37.841 38.487 0.019 0.000 0.993 175 N HN 0.242 nan 8.380 nan 0.000 0.426 176 A N 0.836 123.707 122.820 0.084 0.000 1.873 176 A HA 0.061 4.378 4.320 -0.005 0.000 0.215 176 A C 2.360 180.067 177.584 0.204 0.000 1.186 176 A CA 1.884 54.009 52.037 0.146 0.000 0.616 176 A CB -0.877 18.168 19.000 0.076 0.000 0.823 176 A HN 0.306 nan 8.150 nan 0.000 0.442 177 A N 0.389 123.278 122.820 0.115 0.000 1.902 177 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 177 A C 1.914 179.505 177.584 0.011 0.000 1.181 177 A CA 1.857 53.919 52.037 0.043 0.000 0.623 177 A CB -0.691 18.323 19.000 0.022 0.000 0.818 177 A HN 0.543 nan 8.150 nan 0.000 0.443 178 N N -1.059 117.670 118.700 0.048 0.000 2.069 178 N HA -0.221 4.516 4.740 -0.005 0.000 0.191 178 N C 1.398 176.955 175.510 0.079 0.000 1.031 178 N CA 1.712 54.784 53.050 0.036 0.000 0.852 178 N CB -0.726 37.794 38.487 0.056 0.000 1.018 178 N HN 0.809 nan 8.380 nan 0.000 0.423 179 W N 1.622 122.904 121.300 -0.031 0.000 2.335 179 W HA -0.065 4.593 4.660 -0.003 0.000 0.311 179 W C 2.417 178.923 176.519 -0.022 0.000 1.213 179 W CA 1.398 58.745 57.345 0.003 0.000 1.274 179 W CB -0.522 28.955 29.460 0.029 0.000 1.148 179 W HN 0.034 nan 8.180 nan 0.000 0.498 180 M N 0.489 119.957 119.600 -0.219 0.000 2.279 180 M HA -0.178 4.299 4.480 -0.005 0.000 0.264 180 M C 1.266 177.099 176.300 -0.779 0.000 1.062 180 M CA 1.959 56.730 55.300 -0.880 0.000 1.099 180 M CB -0.184 32.015 32.600 -0.668 0.000 1.394 180 M HN 0.052 nan 8.290 nan 0.000 0.426 181 E N -0.143 119.827 120.200 -0.383 0.000 2.479 181 E HA 0.027 4.373 4.350 -0.005 0.000 0.193 181 E C 0.575 177.082 176.600 -0.155 0.000 1.049 181 E CA 0.084 56.327 56.400 -0.262 0.000 0.870 181 E CB 0.306 29.901 29.700 -0.176 0.000 0.944 181 E HN 0.506 nan 8.360 nan 0.000 0.492 182 S N -0.183 115.427 115.700 -0.150 0.000 2.738 182 S HA 0.142 4.609 4.470 -0.005 0.000 0.284 182 S C 1.331 175.903 174.600 -0.048 0.000 1.146 182 S CA -0.207 57.949 58.200 -0.073 0.000 0.997 182 S CB 1.543 64.722 63.200 -0.034 0.000 1.081 182 S HN 0.056 nan 8.310 nan 0.000 0.553 183 S N 0.060 115.750 115.700 -0.018 0.000 2.515 183 S HA -0.020 4.447 4.470 -0.005 0.000 0.231 183 S C 1.322 175.916 174.600 -0.009 0.000 0.987 183 S CA 0.769 58.966 58.200 -0.006 0.000 0.936 183 S CB -0.796 62.405 63.200 0.001 0.000 0.766 183 S HN 0.587 nan 8.310 nan 0.000 0.528 184 S N 0.128 115.818 115.700 -0.016 0.000 2.548 184 S HA 0.185 4.652 4.470 -0.005 0.000 0.215 184 S C 0.051 174.588 174.600 -0.103 0.000 0.976 184 S CA -0.592 57.618 58.200 0.018 0.000 0.908 184 S CB -0.270 63.026 63.200 0.160 0.000 0.781 184 S HN 0.759 nan 8.310 nan 0.000 0.519 185 W N 4.835 125.797 121.300 -0.563 0.000 2.264 185 W HA 0.123 4.779 4.660 -0.006 0.000 0.331 185 W C -0.098 176.188 176.519 -0.389 0.000 1.364 185 W CA -0.646 56.191 57.345 -0.846 0.000 1.253 185 W CB 0.370 29.378 29.460 -0.753 0.000 1.215 185 W HN 0.185 nan 8.180 nan 0.000 0.561 186 D N 2.707 122.689 120.400 -0.696 0.000 2.538 186 D HA 0.240 4.877 4.640 -0.005 0.000 0.231 186 D C 1.407 177.169 176.300 -0.898 0.000 1.229 186 D CA 0.136 53.795 54.000 -0.569 0.000 0.828 186 D CB 0.013 40.708 40.800 -0.175 0.000 1.035 186 D HN 0.691 nan 8.370 nan 0.000 0.495 187 G N 0.301 107.901 108.800 -2.000 0.000 2.195 187 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.246 187 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.246 187 G C 0.411 174.903 174.900 -0.679 0.000 0.984 187 G CA -0.095 43.974 45.100 -1.719 0.000 0.633 187 G HN 0.476 nan 8.290 nan 0.000 0.525 188 R N -0.775 119.541 120.500 -0.307 0.000 2.553 188 R HA 0.624 4.961 4.340 -0.005 0.000 0.263 188 R C 0.111 176.652 176.300 0.402 0.000 1.066 188 R CA -0.789 55.334 56.100 0.037 0.000 1.135 188 R CB 0.394 30.769 30.300 0.126 0.000 1.148 188 R HN 0.178 nan 8.270 nan 0.000 0.558 189 Y N 0.100 120.637 120.300 0.395 0.000 2.357 189 Y HA 0.282 4.829 4.550 -0.005 0.000 0.340 189 Y C 0.695 176.829 175.900 0.390 0.000 1.260 189 Y CA -0.294 58.028 58.100 0.369 0.000 1.425 189 Y CB 0.537 39.124 38.460 0.212 0.000 1.326 189 Y HN 0.555 nan 8.280 nan 0.000 0.580 190 A N 2.587 125.716 122.820 0.516 0.000 2.325 190 A HA 0.717 5.034 4.320 -0.005 0.000 0.333 190 A C -0.888 176.768 177.584 0.119 0.000 1.155 190 A CA -0.771 51.399 52.037 0.222 0.000 0.814 190 A CB 0.819 19.952 19.000 0.222 0.000 1.206 190 A HN 0.730 nan 8.150 nan 0.000 0.482 191 M N 2.956 122.557 119.600 0.003 0.000 2.181 191 M HA 0.536 5.013 4.480 -0.005 0.000 0.323 191 M C -1.607 174.655 176.300 -0.064 0.000 1.004 191 M CA -0.232 55.059 55.300 -0.014 0.000 0.941 191 M CB 1.495 34.097 32.600 0.003 0.000 1.579 191 M HN 0.317 nan 8.290 nan 0.000 0.427 192 V N 6.082 125.954 119.914 -0.070 0.000 2.370 192 V HA 0.656 4.773 4.120 -0.005 0.000 0.283 192 V C -0.736 175.289 176.094 -0.115 0.000 1.023 192 V CA -0.625 61.606 62.300 -0.115 0.000 0.857 192 V CB 1.543 33.273 31.823 -0.155 0.000 0.985 192 V HN 0.699 nan 8.190 nan 0.000 0.443 193 V N 4.501 124.351 119.914 -0.107 0.000 2.604 193 V HA 0.698 4.815 4.120 -0.005 0.000 0.305 193 V C -0.180 175.870 176.094 -0.073 0.000 1.043 193 V CA -0.516 61.739 62.300 -0.076 0.000 0.888 193 V CB 1.833 33.622 31.823 -0.056 0.000 0.995 193 V HN 1.119 nan 8.190 nan 0.000 0.429 194 C N 1.591 120.870 119.300 -0.037 0.000 3.173 194 C HA 1.089 5.546 4.460 -0.005 0.000 0.310 194 C C 0.067 175.098 174.990 0.068 0.000 1.306 194 C CA -0.213 58.808 59.018 0.005 0.000 1.426 194 C CB 1.096 28.835 27.740 -0.001 0.000 1.800 194 C HN 1.486 nan 8.230 nan 0.000 0.470 195 G N 0.825 109.683 108.800 0.096 0.000 2.368 195 G HA2 0.654 4.611 3.960 -0.005 0.000 0.293 195 G HA3 0.654 4.611 3.960 -0.005 0.000 0.293 195 G C -2.648 172.343 174.900 0.152 0.000 1.467 195 G CA -0.232 44.949 45.100 0.135 0.000 0.804 195 G HN 0.919 nan 8.290 nan 0.000 0.535 196 D N -0.925 119.576 120.400 0.169 0.000 2.728 196 D HA 0.292 4.929 4.640 -0.005 0.000 0.249 196 D C -1.136 175.243 176.300 0.132 0.000 1.225 196 D CA -0.365 53.746 54.000 0.185 0.000 0.748 196 D CB 2.227 43.206 40.800 0.300 0.000 1.326 196 D HN 0.398 nan 8.370 nan 0.000 0.426 197 I N 1.337 121.979 120.570 0.120 0.000 2.390 197 I HA 0.462 4.629 4.170 -0.005 0.000 0.283 197 I C -0.018 176.098 176.117 -0.002 0.000 1.016 197 I CA -0.567 60.779 61.300 0.076 0.000 1.151 197 I CB 1.578 39.642 38.000 0.106 0.000 1.293 197 I HN 0.296 nan 8.210 nan 0.000 0.458 198 A N 7.525 130.228 122.820 -0.195 0.000 2.260 198 A HA 0.704 5.021 4.320 -0.005 0.000 0.312 198 A C -0.311 177.191 177.584 -0.136 0.000 1.321 198 A CA -0.420 51.326 52.037 -0.485 0.000 0.928 198 A CB 0.434 18.736 19.000 -1.163 0.000 1.158 198 A HN 0.564 nan 8.150 nan 0.000 0.542 199 V N 0.440 120.315 119.914 -0.064 0.000 2.789 199 V HA 0.855 4.972 4.120 -0.005 0.000 0.311 199 V C -1.219 174.882 176.094 0.012 0.000 1.073 199 V CA -0.987 61.374 62.300 0.101 0.000 0.921 199 V CB 1.081 33.052 31.823 0.247 0.000 1.009 199 V HN 0.676 nan 8.190 nan 0.000 0.426 200 Y N 2.741 123.174 120.300 0.223 0.000 2.570 200 Y HA 0.791 5.337 4.550 -0.005 0.000 0.345 200 Y C -2.356 173.220 175.900 -0.539 0.000 1.014 200 Y CA -2.452 55.606 58.100 -0.071 0.000 1.063 200 Y CB 2.382 40.837 38.460 -0.008 0.000 1.272 200 Y HN 0.502 nan 8.280 nan 0.000 0.477 201 P HA -0.001 nan 4.420 nan 0.000 0.273 201 P C -0.208 176.960 177.300 -0.220 0.000 1.250 201 P CA -0.302 62.346 63.100 -0.754 0.000 0.793 201 P CB 0.816 32.127 31.700 -0.648 0.000 1.011 202 S N -0.316 115.318 115.700 -0.110 0.000 2.563 202 S HA 0.410 4.877 4.470 -0.005 0.000 0.294 202 S C 0.464 175.045 174.600 -0.032 0.000 1.279 202 S CA 1.171 59.360 58.200 -0.019 0.000 1.069 202 S CB -1.424 61.785 63.200 0.014 0.000 0.828 202 S HN 0.918 nan 8.310 nan 0.000 0.497 203 G N 3.881 112.676 108.800 -0.009 0.000 2.340 203 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.282 203 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.282 203 G C 0.098 174.970 174.900 -0.046 0.000 1.312 203 G CA -0.087 44.997 45.100 -0.026 0.000 0.942 203 G HN 0.721 nan 8.290 nan 0.000 0.495 204 N N -0.033 118.628 118.700 -0.066 0.000 2.512 204 N HA 0.178 4.914 4.740 -0.005 0.000 0.183 204 N C 1.837 177.222 175.510 -0.207 0.000 1.073 204 N CA 2.079 55.073 53.050 -0.093 0.000 0.911 204 N CB -0.186 38.258 38.487 -0.073 0.000 0.964 204 N HN 1.121 nan 8.380 nan 0.000 0.447 205 A N 0.612 123.270 122.820 -0.270 0.000 2.095 205 A HA 0.126 4.443 4.320 -0.005 0.000 0.212 205 A C 2.228 179.528 177.584 -0.473 0.000 1.162 205 A CA 0.308 52.021 52.037 -0.541 0.000 0.753 205 A CB -0.447 18.032 19.000 -0.868 0.000 0.840 205 A HN 0.291 nan 8.150 nan 0.000 0.468 206 R N 0.518 120.919 120.500 -0.165 0.000 2.103 206 R HA -0.120 4.217 4.340 -0.005 0.000 0.242 206 R C -1.210 175.086 176.300 -0.006 0.000 1.142 206 R CA 2.062 58.196 56.100 0.057 0.000 0.960 206 R CB -1.060 29.299 30.300 0.097 0.000 0.858 206 R HN 0.348 nan 8.270 nan 0.000 0.439 207 P HA -0.025 nan 4.420 nan 0.000 0.239 207 P C 0.021 177.177 177.300 -0.241 0.000 1.184 207 P CA 1.259 64.127 63.100 -0.386 0.000 0.760 207 P CB 0.215 31.315 31.700 -0.999 0.000 0.884 208 T N -4.696 109.774 114.554 -0.139 0.000 3.215 208 T HA 0.427 4.774 4.350 -0.005 0.000 0.271 208 T C 0.903 175.745 174.700 0.236 0.000 1.012 208 T CA -0.438 61.661 62.100 -0.002 0.000 0.899 208 T CB -0.266 68.573 68.868 -0.048 0.000 1.089 208 T HN -0.055 nan 8.240 nan 0.000 0.552 209 G N -0.048 108.914 108.800 0.270 0.000 2.508 209 G HA2 0.710 4.667 3.960 -0.005 0.000 0.278 209 G HA3 0.710 4.667 3.960 -0.005 0.000 0.278 209 G C 0.159 175.127 174.900 0.113 0.000 1.389 209 G CA -0.301 44.957 45.100 0.263 0.000 1.050 209 G HN 0.962 nan 8.290 nan 0.000 0.522 210 G N -2.980 105.862 108.800 0.069 0.000 2.324 210 G HA2 0.660 4.617 3.960 -0.005 0.000 0.293 210 G HA3 0.660 4.617 3.960 -0.005 0.000 0.293 210 G C -1.310 173.620 174.900 0.050 0.000 1.297 210 G CA 0.262 45.401 45.100 0.066 0.000 0.853 210 G HN 2.010 nan 8.290 nan 0.000 0.535 211 A N -1.534 121.336 122.820 0.082 0.000 2.594 211 A HA 1.195 5.512 4.320 -0.005 0.000 0.296 211 A C 0.029 177.698 177.584 0.142 0.000 1.056 211 A CA 0.570 52.671 52.037 0.106 0.000 0.693 211 A CB 1.263 20.348 19.000 0.142 0.000 1.278 211 A HN 2.830 nan 8.150 nan 0.000 0.408 212 G N -1.040 107.865 108.800 0.175 0.000 2.327 212 G HA2 0.814 4.771 3.960 -0.005 0.000 0.291 212 G HA3 0.814 4.771 3.960 -0.005 0.000 0.291 212 G C -0.794 174.251 174.900 0.241 0.000 1.290 212 G CA 0.448 45.680 45.100 0.221 0.000 0.857 212 G HN 2.508 nan 8.290 nan 0.000 0.520 213 A N -1.640 121.338 122.820 0.263 0.000 2.609 213 A HA 0.940 5.257 4.320 -0.005 0.000 0.291 213 A C -1.507 176.187 177.584 0.183 0.000 1.096 213 A CA -0.393 51.768 52.037 0.207 0.000 0.684 213 A CB 1.851 20.962 19.000 0.185 0.000 1.282 213 A HN 1.887 nan 8.150 nan 0.000 0.412 214 V N -0.004 119.987 119.914 0.129 0.000 2.760 214 V HA 0.784 4.901 4.120 -0.005 0.000 0.309 214 V C -0.030 176.082 176.094 0.031 0.000 1.077 214 V CA -0.057 62.303 62.300 0.099 0.000 0.910 214 V CB 1.841 33.743 31.823 0.132 0.000 1.008 214 V HN 1.732 nan 8.190 nan 0.000 0.424 215 A N 5.582 128.412 122.820 0.015 0.000 2.355 215 A HA 0.976 5.293 4.320 -0.005 0.000 0.317 215 A C -0.813 176.752 177.584 -0.032 0.000 1.094 215 A CA -0.581 51.445 52.037 -0.019 0.000 0.764 215 A CB 1.417 20.412 19.000 -0.008 0.000 1.230 215 A HN 0.800 nan 8.150 nan 0.000 0.448 216 M N 2.233 121.798 119.600 -0.059 0.000 2.326 216 M HA 0.371 4.848 4.480 -0.005 0.000 0.306 216 M C -1.130 175.144 176.300 -0.044 0.000 1.054 216 M CA -0.646 54.621 55.300 -0.056 0.000 0.922 216 M CB 2.035 34.586 32.600 -0.082 0.000 1.632 216 M HN 0.623 nan 8.290 nan 0.000 0.436 217 L N 5.001 126.193 121.223 -0.052 0.000 2.265 217 L HA 0.511 4.848 4.340 -0.005 0.000 0.288 217 L C -1.049 175.815 176.870 -0.011 0.000 1.058 217 L CA -0.083 54.717 54.840 -0.067 0.000 0.809 217 L CB 0.420 42.364 42.059 -0.190 0.000 1.179 217 L HN 0.484 nan 8.230 nan 0.000 0.429 218 I N 4.841 125.456 120.570 0.075 0.000 2.377 218 I HA 0.759 4.926 4.170 -0.005 0.000 0.293 218 I C 0.600 176.874 176.117 0.262 0.000 0.987 218 I CA -0.361 61.022 61.300 0.138 0.000 1.185 218 I CB 0.750 38.833 38.000 0.137 0.000 1.341 218 I HN 0.708 nan 8.210 nan 0.000 0.455 219 G N 6.426 115.362 108.800 0.226 0.000 2.600 219 G HA2 0.665 4.622 3.960 -0.005 0.000 0.293 219 G HA3 0.665 4.622 3.960 -0.005 0.000 0.293 219 G C -3.337 171.637 174.900 0.123 0.000 1.408 219 G CA -0.900 44.374 45.100 0.290 0.000 0.782 219 G HN 0.268 nan 8.290 nan 0.000 0.482 220 P HA 0.263 nan 4.420 nan 0.000 0.272 220 P C -0.395 176.955 177.300 0.083 0.000 1.240 220 P CA -0.013 63.098 63.100 0.019 0.000 0.791 220 P CB 0.345 32.061 31.700 0.026 0.000 0.978 221 K N -2.055 118.380 120.400 0.060 0.000 3.071 221 K HA -0.145 4.172 4.320 -0.005 0.000 0.265 221 K C -0.009 176.639 176.600 0.079 0.000 1.060 221 K CA 0.382 56.711 56.287 0.070 0.000 0.767 221 K CB -2.163 30.384 32.500 0.078 0.000 1.241 221 K HN 0.614 nan 8.250 nan 0.000 0.486 222 A N 0.904 123.772 122.820 0.081 0.000 2.340 222 A HA 0.404 4.721 4.320 -0.005 0.000 0.268 222 A C -0.815 176.814 177.584 0.075 0.000 1.100 222 A CA -1.242 50.844 52.037 0.081 0.000 0.803 222 A CB 0.354 19.412 19.000 0.096 0.000 1.043 222 A HN 0.044 nan 8.150 nan 0.000 0.488 223 P HA -0.008 nan 4.420 nan 0.000 0.225 223 P C -0.026 177.305 177.300 0.051 0.000 1.156 223 P CA 1.015 64.142 63.100 0.045 0.000 0.787 223 P CB 0.090 31.802 31.700 0.020 0.000 0.802 224 L N 0.250 121.501 121.223 0.047 0.000 2.335 224 L HA 0.531 4.868 4.340 -0.005 0.000 0.268 224 L C 0.164 177.188 176.870 0.257 0.000 1.037 224 L CA -0.987 53.894 54.840 0.068 0.000 0.895 224 L CB 1.146 43.086 42.059 -0.198 0.000 1.266 224 L HN -0.153 nan 8.230 nan 0.000 0.439 225 A N 4.284 127.276 122.820 0.286 0.000 2.301 225 A HA 0.601 4.918 4.320 -0.005 0.000 0.298 225 A C -0.031 177.757 177.584 0.340 0.000 1.185 225 A CA -0.511 51.688 52.037 0.269 0.000 0.830 225 A CB 0.546 19.644 19.000 0.164 0.000 1.112 225 A HN 0.658 nan 8.150 nan 0.000 0.508 226 L N 2.306 123.691 121.223 0.270 0.000 2.499 226 L HA 0.045 4.382 4.340 -0.005 0.000 0.273 226 L C 0.729 177.646 176.870 0.078 0.000 1.195 226 L CA 0.308 55.210 54.840 0.104 0.000 0.882 226 L CB 0.371 42.461 42.059 0.051 0.000 1.133 226 L HN 0.690 nan 8.230 nan 0.000 0.483 227 E N 4.625 124.866 120.200 0.069 0.000 2.180 227 E HA 0.124 4.470 4.350 -0.005 0.000 0.283 227 E C -0.389 176.221 176.600 0.016 0.000 1.061 227 E CA -0.394 56.052 56.400 0.076 0.000 0.861 227 E CB 0.665 30.440 29.700 0.126 0.000 1.056 227 E HN 0.408 nan 8.360 nan 0.000 0.407 228 R N 1.099 121.596 120.500 -0.004 0.000 2.537 228 R HA 0.093 4.430 4.340 -0.005 0.000 0.280 228 R C 1.110 177.364 176.300 -0.077 0.000 1.058 228 R CA 0.805 56.877 56.100 -0.048 0.000 1.057 228 R CB 0.400 30.677 30.300 -0.039 0.000 0.973 228 R HN 0.899 nan 8.270 nan 0.000 0.438 229 G N 2.287 111.022 108.800 -0.109 0.000 2.184 229 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.264 229 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.264 229 G C 0.203 175.009 174.900 -0.156 0.000 0.975 229 G CA -0.111 44.911 45.100 -0.129 0.000 0.642 229 G HN 0.513 nan 8.290 nan 0.000 0.536 230 L N 0.795 121.938 121.223 -0.133 0.000 2.719 230 L HA 0.457 4.794 4.340 -0.005 0.000 0.236 230 L C 0.627 177.543 176.870 0.077 0.000 1.221 230 L CA -0.407 54.347 54.840 -0.145 0.000 1.048 230 L CB 0.499 42.443 42.059 -0.192 0.000 1.364 230 L HN 0.093 nan 8.230 nan 0.000 0.447 231 R N 0.908 121.415 120.500 0.011 0.000 2.371 231 R HA 0.414 4.751 4.340 -0.005 0.000 0.312 231 R C 0.292 176.694 176.300 0.170 0.000 0.980 231 R CA -0.469 55.692 56.100 0.101 0.000 0.867 231 R CB 1.923 32.092 30.300 -0.219 0.000 1.163 231 R HN 0.397 nan 8.270 nan 0.000 0.492 232 G N 2.134 111.145 108.800 0.351 0.000 2.457 232 G HA2 0.238 4.195 3.960 -0.005 0.000 0.316 232 G HA3 0.238 4.195 3.960 -0.005 0.000 0.316 232 G C -0.319 174.776 174.900 0.326 0.000 1.030 232 G CA -0.023 45.246 45.100 0.282 0.000 1.073 232 G HN 0.340 nan 8.290 nan 0.000 0.430 233 T N 1.193 115.888 114.554 0.235 0.000 2.888 233 T HA 0.524 4.870 4.350 -0.005 0.000 0.284 233 T C -1.027 173.807 174.700 0.224 0.000 1.017 233 T CA -0.267 61.976 62.100 0.239 0.000 1.022 233 T CB 1.584 70.563 68.868 0.186 0.000 1.013 233 T HN 0.706 nan 8.240 nan 0.000 0.465 234 H N 2.036 121.157 119.070 0.084 0.000 2.966 234 H HA 0.610 5.163 4.556 -0.006 0.000 0.347 234 H C -1.377 173.938 175.328 -0.023 0.000 1.048 234 H CA -0.693 55.385 56.048 0.050 0.000 1.295 234 H CB 0.776 30.599 29.762 0.103 0.000 1.744 234 H HN 0.447 nan 8.280 nan 0.000 0.513 235 M N 4.030 123.279 119.600 -0.585 0.000 2.518 235 M HA 0.408 4.885 4.480 -0.005 0.000 0.300 235 M C -1.145 174.825 176.300 -0.550 0.000 1.175 235 M CA -0.727 54.269 55.300 -0.506 0.000 0.890 235 M CB 3.008 35.424 32.600 -0.306 0.000 1.710 235 M HN 0.809 nan 8.290 nan 0.000 0.453 236 E N 0.884 120.865 120.200 -0.365 0.000 2.429 236 E HA 0.376 4.723 4.350 -0.005 0.000 0.280 236 E C -1.575 174.940 176.600 -0.141 0.000 1.068 236 E CA -1.058 55.217 56.400 -0.208 0.000 0.837 236 E CB 1.398 31.030 29.700 -0.115 0.000 1.357 236 E HN 0.530 nan 8.360 nan 0.000 0.455 237 N N 1.042 119.682 118.700 -0.100 0.000 2.437 237 N HA 0.327 5.064 4.740 -0.005 0.000 0.243 237 N C -0.938 174.502 175.510 -0.116 0.000 1.041 237 N CA -0.298 52.673 53.050 -0.132 0.000 0.940 237 N CB 1.140 39.566 38.487 -0.101 0.000 1.133 237 N HN 0.582 nan 8.380 nan 0.000 0.506 238 V N 1.380 121.188 119.914 -0.178 0.000 3.160 238 V HA 0.606 4.723 4.120 -0.005 0.000 0.310 238 V C -1.010 174.912 176.094 -0.287 0.000 1.181 238 V CA -0.765 61.475 62.300 -0.100 0.000 1.047 238 V CB 1.676 33.529 31.823 0.051 0.000 1.068 238 V HN 0.397 nan 8.190 nan 0.000 0.441 239 Y N 1.235 121.528 120.300 -0.012 0.000 2.578 239 Y HA 0.324 4.871 4.550 -0.005 0.000 0.317 239 Y C 1.268 177.285 175.900 0.195 0.000 0.940 239 Y CA -0.543 57.495 58.100 -0.104 0.000 1.174 239 Y CB 0.349 38.611 38.460 -0.330 0.000 1.198 239 Y HN 0.893 nan 8.280 nan 0.000 0.597 240 D N 0.170 120.788 120.400 0.363 0.000 2.149 240 D HA -0.116 4.521 4.640 -0.005 0.000 0.201 240 D C 0.347 176.987 176.300 0.566 0.000 0.972 240 D CA 0.870 55.122 54.000 0.420 0.000 0.835 240 D CB 0.351 41.375 40.800 0.373 0.000 0.966 240 D HN 0.285 nan 8.370 nan 0.000 0.476 241 F N 0.430 120.640 119.950 0.432 0.000 2.622 241 F HA 0.472 4.996 4.527 -0.005 0.000 0.318 241 F C -1.969 174.094 175.800 0.439 0.000 1.135 241 F CA -1.008 57.213 58.000 0.368 0.000 1.015 241 F CB 1.244 40.408 39.000 0.274 0.000 1.275 241 F HN -0.022 nan 8.300 nan 0.000 0.457 242 Y N 2.102 122.358 120.300 -0.072 0.000 2.713 242 Y HA 0.583 5.130 4.550 -0.005 0.000 0.335 242 Y C -1.832 173.984 175.900 -0.140 0.000 1.222 242 Y CA -1.500 56.609 58.100 0.015 0.000 1.061 242 Y CB 1.519 40.076 38.460 0.161 0.000 1.314 242 Y HN 0.446 nan 8.280 nan 0.000 0.453 243 K N 2.105 122.525 120.400 0.033 0.000 2.842 243 K HA 0.287 4.604 4.320 -0.005 0.000 0.176 243 K C -2.459 174.172 176.600 0.052 0.000 1.080 243 K CA -1.450 54.807 56.287 -0.049 0.000 0.954 243 K CB 1.279 33.781 32.500 0.002 0.000 1.203 243 K HN 0.515 nan 8.250 nan 0.000 0.611 244 P HA 0.040 nan 4.420 nan 0.000 0.257 244 P C -0.525 176.803 177.300 0.047 0.000 1.241 244 P CA 0.041 63.217 63.100 0.126 0.000 0.816 244 P CB 0.401 32.248 31.700 0.247 0.000 1.150 245 N N 1.298 119.995 118.700 -0.005 0.000 2.602 245 N HA 0.153 4.890 4.740 -0.005 0.000 0.238 245 N C 1.266 176.747 175.510 -0.048 0.000 1.084 245 N CA -0.093 52.939 53.050 -0.029 0.000 0.952 245 N CB 0.881 39.340 38.487 -0.046 0.000 1.244 245 N HN 0.120 nan 8.380 nan 0.000 0.512 246 L N 0.446 121.648 121.223 -0.034 0.000 2.191 246 L HA -0.094 4.243 4.340 -0.005 0.000 0.212 246 L C 1.870 178.681 176.870 -0.098 0.000 1.103 246 L CA 0.968 55.791 54.840 -0.028 0.000 0.769 246 L CB -0.135 41.922 42.059 -0.004 0.000 0.908 246 L HN 0.421 nan 8.230 nan 0.000 0.438 247 A N -1.457 121.261 122.820 -0.169 0.000 2.275 247 A HA 0.117 4.434 4.320 -0.005 0.000 0.212 247 A C 1.019 178.241 177.584 -0.603 0.000 1.201 247 A CA 0.114 51.948 52.037 -0.338 0.000 0.843 247 A CB 0.011 18.879 19.000 -0.221 0.000 0.873 247 A HN 0.239 nan 8.150 nan 0.000 0.492 248 S N -1.000 114.453 115.700 -0.412 0.000 2.501 248 S HA 0.355 4.822 4.470 -0.005 0.000 0.301 248 S C 0.539 175.004 174.600 -0.225 0.000 1.096 248 S CA -0.454 57.508 58.200 -0.397 0.000 1.063 248 S CB 1.398 64.491 63.200 -0.178 0.000 1.042 248 S HN 0.413 nan 8.310 nan 0.000 0.494 249 E N 1.983 122.116 120.200 -0.112 0.000 2.347 249 E HA -0.020 4.327 4.350 -0.005 0.000 0.196 249 E C -0.580 176.022 176.600 0.004 0.000 1.008 249 E CA 0.655 57.124 56.400 0.116 0.000 0.852 249 E CB 0.143 29.899 29.700 0.094 0.000 0.783 249 E HN 0.623 nan 8.360 nan 0.000 0.505 250 Y N 1.093 121.420 120.300 0.046 0.000 2.304 250 Y HA 0.217 4.763 4.550 -0.005 0.000 0.328 250 Y C -1.829 174.002 175.900 -0.115 0.000 1.123 250 Y CA -3.629 54.459 58.100 -0.021 0.000 1.218 250 Y CB 0.090 38.552 38.460 0.004 0.000 1.207 250 Y HN 0.003 nan 8.280 nan 0.000 0.495 251 P HA 0.305 nan 4.420 nan 0.000 0.278 251 P C -0.531 176.578 177.300 -0.318 0.000 1.258 251 P CA -0.330 62.540 63.100 -0.384 0.000 0.811 251 P CB 1.549 32.654 31.700 -0.992 0.000 1.063 252 I N 0.921 121.174 120.570 -0.529 0.000 2.371 252 I HA 0.281 4.448 4.170 -0.005 0.000 0.290 252 I C 0.433 176.323 176.117 -0.379 0.000 1.028 252 I CA -0.510 60.509 61.300 -0.469 0.000 1.345 252 I CB 1.396 38.956 38.000 -0.733 0.000 1.407 252 I HN 0.056 nan 8.210 nan 0.000 0.501 253 V N 6.462 126.325 119.914 -0.084 0.000 2.686 253 V HA 0.386 4.503 4.120 -0.005 0.000 0.306 253 V C -1.225 174.961 176.094 0.153 0.000 1.065 253 V CA -0.468 61.906 62.300 0.123 0.000 0.894 253 V CB 2.224 34.218 31.823 0.286 0.000 1.004 253 V HN 0.718 nan 8.190 nan 0.000 0.424 254 D N 4.451 124.985 120.400 0.224 0.000 2.443 254 D HA 0.407 5.044 4.640 -0.005 0.000 0.221 254 D C 1.073 177.483 176.300 0.184 0.000 1.097 254 D CA 0.534 54.643 54.000 0.181 0.000 0.865 254 D CB 1.549 42.469 40.800 0.199 0.000 1.034 254 D HN 0.695 nan 8.370 nan 0.000 0.511 255 G N 4.063 112.942 108.800 0.132 0.000 2.459 255 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.217 255 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.217 255 G C 1.354 176.328 174.900 0.123 0.000 1.183 255 G CA 0.996 46.169 45.100 0.121 0.000 0.776 255 G HN 0.541 nan 8.290 nan 0.000 0.552 256 K N -0.266 120.191 120.400 0.095 0.000 2.063 256 K HA -0.056 4.261 4.320 -0.005 0.000 0.208 256 K C 2.431 179.097 176.600 0.111 0.000 1.048 256 K CA 1.323 57.662 56.287 0.086 0.000 0.928 256 K CB -0.285 32.254 32.500 0.065 0.000 0.713 256 K HN 0.250 nan 8.250 nan 0.000 0.442 257 L N 1.298 122.603 121.223 0.136 0.000 2.093 257 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 257 L C 2.312 179.298 176.870 0.194 0.000 1.085 257 L CA 2.263 57.199 54.840 0.160 0.000 0.755 257 L CB -0.701 41.465 42.059 0.180 0.000 0.904 257 L HN 0.390 nan 8.230 nan 0.000 0.435 258 S N -0.812 115.025 115.700 0.228 0.000 2.382 258 S HA -0.193 4.274 4.470 -0.005 0.000 0.228 258 S C 2.072 176.786 174.600 0.190 0.000 1.027 258 S CA 1.566 59.929 58.200 0.272 0.000 0.991 258 S CB -0.975 62.425 63.200 0.332 0.000 0.823 258 S HN 0.506 nan 8.310 nan 0.000 0.469 259 I N 1.743 122.395 120.570 0.137 0.000 2.252 259 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 259 I C 3.032 179.189 176.117 0.068 0.000 1.102 259 I CA 1.465 62.801 61.300 0.060 0.000 1.385 259 I CB -0.456 37.576 38.000 0.055 0.000 1.064 259 I HN 0.375 nan 8.210 nan 0.000 0.414 260 Q N -0.227 119.628 119.800 0.092 0.000 2.084 260 Q HA -0.213 4.124 4.340 -0.005 0.000 0.202 260 Q C 2.506 178.577 176.000 0.119 0.000 0.978 260 Q CA 1.796 57.655 55.803 0.093 0.000 0.844 260 Q CB -0.273 28.522 28.738 0.094 0.000 0.898 260 Q HN 0.571 nan 8.270 nan 0.000 0.426 261 C N -0.453 118.942 119.300 0.157 0.000 2.466 261 C HA -0.131 4.326 4.460 -0.005 0.000 0.278 261 C C 2.417 177.483 174.990 0.128 0.000 1.288 261 C CA 0.348 59.493 59.018 0.211 0.000 1.722 261 C CB -0.947 26.986 27.740 0.321 0.000 2.017 261 C HN 0.553 nan 8.230 nan 0.000 0.488 262 Y N 1.476 121.597 120.300 -0.299 0.000 2.128 262 Y HA -0.223 4.324 4.550 -0.004 0.000 0.284 262 Y C 2.241 178.036 175.900 -0.176 0.000 1.154 262 Y CA 1.647 59.340 58.100 -0.678 0.000 1.149 262 Y CB -0.270 37.838 38.460 -0.587 0.000 0.976 262 Y HN 0.213 nan 8.280 nan 0.000 0.505 263 L N -0.054 121.294 121.223 0.208 0.000 2.093 263 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 263 L C 2.689 179.593 176.870 0.056 0.000 1.085 263 L CA 1.521 56.440 54.840 0.131 0.000 0.755 263 L CB -0.538 41.570 42.059 0.081 0.000 0.904 263 L HN 0.183 nan 8.230 nan 0.000 0.435 264 R N 0.602 121.148 120.500 0.077 0.000 2.075 264 R HA -0.153 4.184 4.340 -0.005 0.000 0.232 264 R C 2.347 178.668 176.300 0.035 0.000 1.126 264 R CA 1.400 57.532 56.100 0.053 0.000 0.963 264 R CB -0.239 30.110 30.300 0.081 0.000 0.858 264 R HN 0.296 nan 8.270 nan 0.000 0.435 265 A N 1.236 124.151 122.820 0.158 0.000 1.933 265 A HA -0.163 4.154 4.320 -0.005 0.000 0.218 265 A C 2.045 179.747 177.584 0.197 0.000 1.175 265 A CA 1.285 53.500 52.037 0.298 0.000 0.628 265 A CB -0.618 18.753 19.000 0.618 0.000 0.814 265 A HN 0.405 nan 8.150 nan 0.000 0.444 266 L N 0.286 121.474 121.223 -0.059 0.000 2.012 266 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 266 L C 1.722 178.507 176.870 -0.142 0.000 1.073 266 L CA 2.591 57.143 54.840 -0.481 0.000 0.748 266 L CB -0.726 40.972 42.059 -0.601 0.000 0.891 266 L HN 0.364 nan 8.230 nan 0.000 0.431 267 D N -0.573 119.792 120.400 -0.059 0.000 2.106 267 D HA -0.188 4.449 4.640 -0.005 0.000 0.191 267 D C 2.272 178.567 176.300 -0.008 0.000 0.997 267 D CA 1.186 55.184 54.000 -0.004 0.000 0.834 267 D CB -0.216 40.578 40.800 -0.010 0.000 0.956 267 D HN 0.294 nan 8.370 nan 0.000 0.448 268 R N 0.286 120.745 120.500 -0.068 0.000 2.075 268 R HA -0.036 4.301 4.340 -0.005 0.000 0.232 268 R C 2.588 178.901 176.300 0.022 0.000 1.126 268 R CA 0.543 56.573 56.100 -0.116 0.000 0.963 268 R CB -1.197 28.832 30.300 -0.451 0.000 0.858 268 R HN 0.295 nan 8.270 nan 0.000 0.435 269 C N -0.172 119.214 119.300 0.143 0.000 2.446 269 C HA -0.093 4.364 4.460 -0.005 0.000 0.277 269 C C 2.549 177.622 174.990 0.139 0.000 1.275 269 C CA 0.085 59.265 59.018 0.271 0.000 1.727 269 C CB -1.120 26.953 27.740 0.555 0.000 2.010 269 C HN 0.430 nan 8.230 nan 0.000 0.486 270 Y N 1.989 122.183 120.300 -0.178 0.000 2.242 270 Y HA -0.163 4.385 4.550 -0.004 0.000 0.291 270 Y C 2.586 178.318 175.900 -0.279 0.000 1.137 270 Y CA 1.976 59.775 58.100 -0.503 0.000 1.181 270 Y CB -0.876 37.328 38.460 -0.427 0.000 0.989 270 Y HN 0.273 nan 8.280 nan 0.000 0.527 271 T N -1.175 113.284 114.554 -0.159 0.000 2.746 271 T HA -0.212 4.135 4.350 -0.005 0.000 0.267 271 T C 2.219 176.807 174.700 -0.187 0.000 1.039 271 T CA 1.672 63.649 62.100 -0.205 0.000 1.142 271 T CB -0.602 68.200 68.868 -0.110 0.000 0.866 271 T HN 0.384 nan 8.240 nan 0.000 0.444 272 S N -0.072 115.571 115.700 -0.094 0.000 2.356 272 S HA -0.142 4.325 4.470 -0.005 0.000 0.223 272 S C 1.875 176.408 174.600 -0.113 0.000 1.032 272 S CA 1.194 59.355 58.200 -0.064 0.000 1.005 272 S CB -0.564 62.655 63.200 0.031 0.000 0.867 272 S HN 0.614 nan 8.310 nan 0.000 0.449 273 Y N 1.941 122.093 120.300 -0.246 0.000 2.145 273 Y HA -0.086 4.463 4.550 -0.002 0.000 0.286 273 Y C 2.429 178.008 175.900 -0.536 0.000 1.145 273 Y CA 1.949 59.852 58.100 -0.330 0.000 1.148 273 Y CB -0.283 37.968 38.460 -0.349 0.000 0.981 273 Y HN 0.190 nan 8.280 nan 0.000 0.507 274 R N 0.330 120.535 120.500 -0.492 0.000 2.091 274 R HA -0.196 4.141 4.340 -0.005 0.000 0.238 274 R C 2.418 178.438 176.300 -0.466 0.000 1.136 274 R CA 1.804 57.550 56.100 -0.589 0.000 0.959 274 R CB -0.327 29.654 30.300 -0.531 0.000 0.856 274 R HN 0.320 nan 8.270 nan 0.000 0.437 275 K N 1.378 121.572 120.400 -0.343 0.000 2.063 275 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 275 K C 1.735 178.155 176.600 -0.300 0.000 1.048 275 K CA 1.604 57.736 56.287 -0.258 0.000 0.928 275 K CB 0.096 32.488 32.500 -0.180 0.000 0.713 275 K HN 0.059 nan 8.250 nan 0.000 0.442 276 K N 0.481 120.663 120.400 -0.364 0.000 2.057 276 K HA -0.084 4.233 4.320 -0.005 0.000 0.206 276 K C 2.191 178.501 176.600 -0.483 0.000 1.050 276 K CA 1.349 57.416 56.287 -0.367 0.000 0.935 276 K CB -0.138 32.156 32.500 -0.344 0.000 0.715 276 K HN 0.244 nan 8.250 nan 0.000 0.439 277 I N 1.265 121.387 120.570 -0.746 0.000 2.439 277 I HA -0.275 3.892 4.170 -0.005 0.000 0.251 277 I C 2.003 177.580 176.117 -0.900 0.000 1.139 277 I CA 1.233 61.986 61.300 -0.911 0.000 1.438 277 I CB 0.128 37.380 38.000 -1.246 0.000 1.085 277 I HN 0.229 nan 8.210 nan 0.000 0.427 278 Q N 0.330 119.746 119.800 -0.640 0.000 2.119 278 Q HA -0.194 4.142 4.340 -0.005 0.000 0.201 278 Q C 1.829 177.751 176.000 -0.130 0.000 0.972 278 Q CA 1.532 57.151 55.803 -0.306 0.000 0.847 278 Q CB -0.070 28.571 28.738 -0.161 0.000 0.903 278 Q HN 0.499 nan 8.270 nan 0.000 0.433 279 N N 0.543 119.135 118.700 -0.179 0.000 2.142 279 N HA -0.149 4.588 4.740 -0.005 0.000 0.186 279 N C 1.584 177.058 175.510 -0.060 0.000 1.023 279 N CA 1.120 54.111 53.050 -0.099 0.000 0.852 279 N CB -0.102 38.315 38.487 -0.116 0.000 0.998 279 N HN 0.315 nan 8.380 nan 0.000 0.424 280 Q N -0.835 118.895 119.800 -0.118 0.000 2.084 280 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 280 Q C 1.673 177.762 176.000 0.148 0.000 0.978 280 Q CA 1.016 56.802 55.803 -0.029 0.000 0.844 280 Q CB -0.165 28.520 28.738 -0.088 0.000 0.898 280 Q HN 0.453 nan 8.270 nan 0.000 0.426 281 W N 1.463 122.747 121.300 -0.026 0.000 2.358 281 W HA -0.107 4.548 4.660 -0.008 0.000 0.303 281 W C 1.974 178.489 176.519 -0.008 0.000 1.208 281 W CA 0.742 58.085 57.345 -0.004 0.000 1.274 281 W CB -0.569 28.899 29.460 0.015 0.000 1.138 281 W HN 0.142 nan 8.180 nan 0.000 0.515 282 K N -0.162 120.368 120.400 0.217 0.000 2.063 282 K HA -0.225 4.091 4.320 -0.005 0.000 0.208 282 K C 2.498 179.144 176.600 0.076 0.000 1.048 282 K CA 2.321 58.677 56.287 0.115 0.000 0.928 282 K CB -0.677 31.863 32.500 0.067 0.000 0.713 282 K HN 0.216 nan 8.250 nan 0.000 0.442 283 Q N 0.602 120.442 119.800 0.067 0.000 2.226 283 Q HA -0.011 4.326 4.340 -0.005 0.000 0.204 283 Q C 1.895 177.925 176.000 0.051 0.000 0.975 283 Q CA 1.725 57.554 55.803 0.044 0.000 0.866 283 Q CB -0.623 28.132 28.738 0.029 0.000 0.915 283 Q HN 0.477 nan 8.270 nan 0.000 0.440 284 A N -1.089 121.778 122.820 0.078 0.000 2.307 284 A HA 0.508 4.825 4.320 -0.005 0.000 0.218 284 A C 1.782 179.388 177.584 0.037 0.000 1.228 284 A CA 0.964 53.038 52.037 0.061 0.000 0.857 284 A CB -0.432 18.619 19.000 0.085 0.000 0.897 284 A HN 1.723 nan 8.150 nan 0.000 0.495 285 G N -0.990 107.835 108.800 0.042 0.000 2.142 285 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.225 285 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.225 285 G C 0.117 175.026 174.900 0.015 0.000 1.015 285 G CA 0.424 45.538 45.100 0.023 0.000 0.716 285 G HN 1.328 nan 8.290 nan 0.000 0.508 286 S N -0.877 114.846 115.700 0.039 0.000 2.561 286 S HA 0.605 5.072 4.470 -0.005 0.000 0.303 286 S C 0.254 174.910 174.600 0.094 0.000 1.110 286 S CA -0.085 58.127 58.200 0.020 0.000 1.034 286 S CB 1.371 64.522 63.200 -0.082 0.000 1.010 286 S HN 0.106 nan 8.310 nan 0.000 0.482 287 D N 2.152 122.592 120.400 0.068 0.000 2.349 287 D HA 0.131 4.768 4.640 -0.005 0.000 0.214 287 D C 0.770 177.142 176.300 0.120 0.000 1.063 287 D CA -0.057 53.998 54.000 0.090 0.000 0.847 287 D CB 0.257 41.087 40.800 0.051 0.000 0.933 287 D HN 0.646 nan 8.370 nan 0.000 0.513 288 R N 1.144 121.719 120.500 0.125 0.000 2.643 288 R HA 0.323 4.660 4.340 -0.005 0.000 0.270 288 R C -2.467 174.014 176.300 0.302 0.000 1.061 288 R CA -1.171 55.014 56.100 0.142 0.000 1.107 288 R CB -0.377 29.943 30.300 0.033 0.000 0.999 288 R HN -0.145 nan 8.270 nan 0.000 0.460 289 P HA 0.079 nan 4.420 nan 0.000 0.282 289 P C -1.205 176.336 177.300 0.400 0.000 1.249 289 P CA -0.526 62.728 63.100 0.257 0.000 0.806 289 P CB 0.511 32.298 31.700 0.145 0.000 0.984 290 F N 2.479 122.545 119.950 0.192 0.000 2.427 290 F HA 0.422 4.946 4.527 -0.005 0.000 0.352 290 F C 0.504 176.394 175.800 0.149 0.000 1.100 290 F CA 0.660 58.774 58.000 0.190 0.000 1.191 290 F CB 0.739 39.650 39.000 -0.148 0.000 1.128 290 F HN 0.436 nan 8.300 nan 0.000 0.533 291 T N 2.742 117.153 114.554 -0.237 0.000 2.804 291 T HA 0.342 4.689 4.350 -0.005 0.000 0.290 291 T C 0.860 175.467 174.700 -0.156 0.000 1.099 291 T CA -0.885 61.219 62.100 0.007 0.000 1.011 291 T CB 0.958 69.896 68.868 0.116 0.000 1.291 291 T HN 0.618 nan 8.240 nan 0.000 0.523 292 L N 0.452 121.756 121.223 0.134 0.000 2.261 292 L HA -0.075 4.262 4.340 -0.005 0.000 0.216 292 L C 1.811 178.679 176.870 -0.002 0.000 1.114 292 L CA 1.253 56.160 54.840 0.112 0.000 0.777 292 L CB -0.589 41.565 42.059 0.158 0.000 0.910 292 L HN 0.676 nan 8.230 nan 0.000 0.440 293 D N -0.134 120.242 120.400 -0.040 0.000 2.264 293 D HA -0.149 4.488 4.640 -0.005 0.000 0.208 293 D C 1.397 177.640 176.300 -0.096 0.000 0.966 293 D CA 0.972 54.940 54.000 -0.054 0.000 0.864 293 D CB -0.088 40.690 40.800 -0.037 0.000 0.933 293 D HN 0.369 nan 8.370 nan 0.000 0.499 294 D N -0.152 120.118 120.400 -0.216 0.000 2.340 294 D HA 0.061 4.698 4.640 -0.005 0.000 0.220 294 D C 0.373 176.676 176.300 0.006 0.000 1.039 294 D CA 0.120 54.014 54.000 -0.176 0.000 0.866 294 D CB 0.980 41.523 40.800 -0.429 0.000 0.913 294 D HN 0.211 nan 8.370 nan 0.000 0.523 295 L N 0.928 122.163 121.223 0.020 0.000 2.322 295 L HA 0.221 4.558 4.340 -0.005 0.000 0.281 295 L C 1.009 177.858 176.870 -0.034 0.000 1.014 295 L CA -0.528 54.380 54.840 0.114 0.000 0.815 295 L CB 2.232 44.410 42.059 0.198 0.000 1.247 295 L HN -0.385 nan 8.230 nan 0.000 0.421 296 Q N 1.686 121.412 119.800 -0.123 0.000 2.302 296 Q HA 0.139 4.476 4.340 -0.005 0.000 0.202 296 Q C -1.078 174.401 176.000 -0.869 0.000 0.936 296 Q CA 1.218 56.727 55.803 -0.491 0.000 0.886 296 Q CB 0.313 28.705 28.738 -0.576 0.000 0.986 296 Q HN 0.463 nan 8.270 nan 0.000 0.487 297 Y N -1.467 118.844 120.300 0.018 0.000 2.562 297 Y HA 0.609 5.155 4.550 -0.006 0.000 0.345 297 Y C -0.898 174.997 175.900 -0.008 0.000 1.045 297 Y CA -1.429 56.669 58.100 -0.003 0.000 1.028 297 Y CB 1.632 40.075 38.460 -0.030 0.000 1.297 297 Y HN -0.150 nan 8.280 nan 0.000 0.463 298 M N 4.607 124.283 119.600 0.126 0.000 2.206 298 M HA 0.611 5.088 4.480 -0.005 0.000 0.272 298 M C -1.972 174.274 176.300 -0.091 0.000 1.012 298 M CA -0.673 54.596 55.300 -0.052 0.000 0.986 298 M CB 1.205 33.809 32.600 0.007 0.000 1.740 298 M HN 0.542 nan 8.290 nan 0.000 0.472 299 I N 0.411 120.811 120.570 -0.284 0.000 2.693 299 I HA 0.839 5.006 4.170 -0.005 0.000 0.303 299 I C -1.625 174.287 176.117 -0.343 0.000 1.025 299 I CA -0.689 60.529 61.300 -0.135 0.000 1.086 299 I CB 2.102 40.058 38.000 -0.073 0.000 1.268 299 I HN 0.628 nan 8.210 nan 0.000 0.440 300 F N 0.970 120.928 119.950 0.014 0.000 2.599 300 F HA 0.355 4.880 4.527 -0.004 0.000 0.311 300 F C -0.011 175.855 175.800 0.110 0.000 1.076 300 F CA -0.897 57.179 58.000 0.127 0.000 0.937 300 F CB 1.385 40.524 39.000 0.231 0.000 1.282 300 F HN 0.626 nan 8.300 nan 0.000 0.460 301 H N 0.838 120.078 119.070 0.284 0.000 3.094 301 H HA 0.189 4.742 4.556 -0.005 0.000 0.320 301 H C -0.757 174.771 175.328 0.332 0.000 1.000 301 H CA 0.528 56.725 56.048 0.248 0.000 1.413 301 H CB 0.492 30.397 29.762 0.239 0.000 1.405 301 H HN 0.505 nan 8.280 nan 0.000 0.586 302 T N 9.660 123.945 114.554 -0.448 0.000 3.060 302 T HA 0.155 4.502 4.350 -0.005 0.000 0.367 302 T C -1.847 172.616 174.700 -0.396 0.000 1.229 302 T CA -1.086 60.817 62.100 -0.329 0.000 1.104 302 T CB 1.277 70.075 68.868 -0.118 0.000 1.083 302 T HN 0.625 nan 8.240 nan 0.000 0.524 303 P HA 0.066 nan 4.420 nan 0.000 0.222 303 P C 0.005 177.399 177.300 0.157 0.000 1.153 303 P CA 0.723 63.797 63.100 -0.044 0.000 0.798 303 P CB 0.003 31.739 31.700 0.061 0.000 0.796 304 F N -5.533 114.343 119.950 -0.124 0.000 2.744 304 F HA 0.373 4.897 4.527 -0.005 0.000 0.311 304 F C 0.815 176.540 175.800 -0.125 0.000 1.144 304 F CA -1.203 56.730 58.000 -0.111 0.000 0.938 304 F CB -0.466 38.472 39.000 -0.104 0.000 1.292 304 F HN -0.420 nan 8.300 nan 0.000 0.444 305 C N 0.431 119.746 119.300 0.026 0.000 2.440 305 C HA -0.073 4.384 4.460 -0.005 0.000 0.278 305 C C 2.709 177.632 174.990 -0.111 0.000 1.295 305 C CA 1.485 60.472 59.018 -0.051 0.000 1.738 305 C CB -0.841 26.903 27.740 0.007 0.000 1.987 305 C HN 0.970 nan 8.230 nan 0.000 0.492 306 K N 1.164 121.562 120.400 -0.004 0.000 2.103 306 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 306 K C 1.920 178.347 176.600 -0.289 0.000 1.048 306 K CA 1.531 57.783 56.287 -0.059 0.000 0.930 306 K CB -0.504 32.089 32.500 0.154 0.000 0.716 306 K HN 0.368 nan 8.250 nan 0.000 0.444 307 M N -0.321 118.855 119.600 -0.707 0.000 2.108 307 M HA -0.124 4.353 4.480 -0.005 0.000 0.261 307 M C 1.565 177.470 176.300 -0.657 0.000 1.066 307 M CA 1.568 56.321 55.300 -0.913 0.000 1.107 307 M CB -0.171 31.468 32.600 -1.602 0.000 1.356 307 M HN 0.014 nan 8.290 nan 0.000 0.406 308 V N -0.173 119.405 119.914 -0.561 0.000 2.453 308 V HA -0.236 3.881 4.120 -0.005 0.000 0.247 308 V C 2.397 178.226 176.094 -0.442 0.000 1.048 308 V CA 2.035 64.003 62.300 -0.553 0.000 1.049 308 V CB -0.882 30.739 31.823 -0.337 0.000 0.672 308 V HN 0.629 nan 8.190 nan 0.000 0.457 309 Q N 0.159 119.752 119.800 -0.345 0.000 2.096 309 Q HA -0.249 4.087 4.340 -0.005 0.000 0.204 309 Q C 2.276 178.021 176.000 -0.424 0.000 0.982 309 Q CA 1.735 57.187 55.803 -0.585 0.000 0.850 309 Q CB -0.032 28.195 28.738 -0.852 0.000 0.901 309 Q HN 0.581 nan 8.270 nan 0.000 0.422 310 K N -0.469 119.713 120.400 -0.362 0.000 2.211 310 K HA -0.045 4.272 4.320 -0.005 0.000 0.203 310 K C 2.170 178.620 176.600 -0.249 0.000 1.050 310 K CA 1.205 57.324 56.287 -0.279 0.000 0.945 310 K CB 0.112 32.466 32.500 -0.244 0.000 0.732 310 K HN 0.079 nan 8.250 nan 0.000 0.451 311 S N 1.369 116.865 115.700 -0.340 0.000 2.371 311 S HA -0.088 4.379 4.470 -0.005 0.000 0.224 311 S C 1.781 176.278 174.600 -0.171 0.000 1.029 311 S CA 0.650 58.682 58.200 -0.281 0.000 0.978 311 S CB -0.131 62.804 63.200 -0.442 0.000 0.833 311 S HN 0.155 nan 8.310 nan 0.000 0.466 312 L N 2.103 123.199 121.223 -0.211 0.000 2.083 312 L HA 0.010 4.347 4.340 -0.005 0.000 0.209 312 L C 2.345 179.244 176.870 0.047 0.000 1.083 312 L CA 1.709 56.601 54.840 0.086 0.000 0.752 312 L CB -0.961 41.230 42.059 0.220 0.000 0.899 312 L HN 0.256 nan 8.230 nan 0.000 0.433 313 A N -0.466 122.329 122.820 -0.041 0.000 1.940 313 A HA -0.268 4.048 4.320 -0.005 0.000 0.219 313 A C 2.432 180.021 177.584 0.007 0.000 1.176 313 A CA 1.824 53.838 52.037 -0.038 0.000 0.631 313 A CB -0.600 18.325 19.000 -0.124 0.000 0.814 313 A HN 0.466 nan 8.150 nan 0.000 0.446 314 R N 0.007 120.500 120.500 -0.011 0.000 2.092 314 R HA 0.023 4.360 4.340 -0.005 0.000 0.231 314 R C 1.836 178.180 176.300 0.073 0.000 1.119 314 R CA 1.455 57.583 56.100 0.047 0.000 0.970 314 R CB -0.731 29.572 30.300 0.005 0.000 0.864 314 R HN 0.518 nan 8.270 nan 0.000 0.440 315 L N -0.269 120.955 121.223 0.001 0.000 2.093 315 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 315 L C 2.618 179.512 176.870 0.040 0.000 1.085 315 L CA 1.616 56.382 54.840 -0.124 0.000 0.755 315 L CB -0.399 41.511 42.059 -0.248 0.000 0.904 315 L HN 0.344 nan 8.230 nan 0.000 0.435 316 M N -1.035 118.638 119.600 0.121 0.000 2.159 316 M HA -0.257 4.220 4.480 -0.005 0.000 0.263 316 M C 2.231 178.684 176.300 0.255 0.000 1.063 316 M CA 1.778 57.204 55.300 0.210 0.000 1.110 316 M CB -0.096 32.631 32.600 0.211 0.000 1.374 316 M HN 0.162 nan 8.290 nan 0.000 0.411 317 F N 1.291 121.276 119.950 0.057 0.000 2.171 317 F HA -0.201 4.324 4.527 -0.004 0.000 0.300 317 F C 2.217 178.087 175.800 0.116 0.000 1.090 317 F CA 1.375 59.426 58.000 0.085 0.000 1.293 317 F CB -0.813 38.207 39.000 0.035 0.000 1.013 317 F HN 0.304 nan 8.300 nan 0.000 0.486 318 N N 0.607 119.371 118.700 0.107 0.000 2.120 318 N HA -0.178 4.558 4.740 -0.005 0.000 0.188 318 N C 1.452 176.991 175.510 0.048 0.000 1.024 318 N CA 1.618 54.694 53.050 0.043 0.000 0.852 318 N CB -0.352 38.254 38.487 0.199 0.000 1.003 318 N HN 0.238 nan 8.380 nan 0.000 0.424 319 D N 0.065 120.559 120.400 0.156 0.000 2.104 319 D HA -0.163 4.474 4.640 -0.005 0.000 0.194 319 D C 1.697 177.932 176.300 -0.107 0.000 0.994 319 D CA 0.672 54.749 54.000 0.128 0.000 0.830 319 D CB -0.606 40.351 40.800 0.262 0.000 0.959 319 D HN 0.280 nan 8.370 nan 0.000 0.452 320 F N 1.284 120.958 119.950 -0.460 0.000 2.069 320 F HA -0.124 4.400 4.527 -0.005 0.000 0.298 320 F C 2.087 177.629 175.800 -0.429 0.000 1.113 320 F CA 1.249 58.791 58.000 -0.763 0.000 1.214 320 F CB -0.467 38.157 39.000 -0.626 0.000 0.978 320 F HN -0.099 nan 8.300 nan 0.000 0.474 321 L N -0.543 120.311 121.223 -0.615 0.000 2.201 321 L HA -0.158 4.179 4.340 -0.005 0.000 0.212 321 L C 2.224 178.843 176.870 -0.418 0.000 1.105 321 L CA 1.180 55.625 54.840 -0.658 0.000 0.775 321 L CB -0.715 41.000 42.059 -0.575 0.000 0.913 321 L HN 0.110 nan 8.230 nan 0.000 0.440 322 S N -0.476 115.052 115.700 -0.286 0.000 2.528 322 S HA 0.198 4.665 4.470 -0.005 0.000 0.219 322 S C 0.953 175.466 174.600 -0.146 0.000 0.985 322 S CA 0.149 58.245 58.200 -0.174 0.000 0.914 322 S CB -0.003 63.138 63.200 -0.098 0.000 0.776 322 S HN 0.363 nan 8.310 nan 0.000 0.526 323 A N 2.194 124.898 122.820 -0.193 0.000 2.304 323 A HA 0.590 4.907 4.320 -0.005 0.000 0.271 323 A C 0.700 178.223 177.584 -0.101 0.000 1.091 323 A CA -0.543 51.439 52.037 -0.091 0.000 0.812 323 A CB 0.216 19.203 19.000 -0.022 0.000 1.056 323 A HN 0.399 nan 8.150 nan 0.000 0.489 324 S N 0.617 116.302 115.700 -0.026 0.000 2.584 324 S HA 0.146 4.613 4.470 -0.005 0.000 0.270 324 S C 1.407 175.995 174.600 -0.020 0.000 1.346 324 S CA 0.216 58.402 58.200 -0.024 0.000 1.018 324 S CB 0.877 64.082 63.200 0.008 0.000 0.899 324 S HN 1.721 nan 8.310 nan 0.000 0.542 325 S N 1.304 116.989 115.700 -0.024 0.000 2.374 325 S HA -0.229 4.238 4.470 -0.005 0.000 0.227 325 S C 1.254 175.878 174.600 0.039 0.000 1.037 325 S CA 1.944 60.141 58.200 -0.005 0.000 1.024 325 S CB -1.046 62.151 63.200 -0.005 0.000 0.861 325 S HN 0.789 nan 8.310 nan 0.000 0.456 326 D N 0.831 121.254 120.400 0.039 0.000 2.097 326 D HA -0.042 4.594 4.640 -0.005 0.000 0.195 326 D C 2.202 178.554 176.300 0.087 0.000 0.989 326 D CA 1.844 55.876 54.000 0.054 0.000 0.827 326 D CB -1.055 39.768 40.800 0.038 0.000 0.966 326 D HN 0.498 nan 8.370 nan 0.000 0.456 327 T N 1.026 115.641 114.554 0.101 0.000 2.788 327 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 327 T C 1.958 176.834 174.700 0.292 0.000 1.044 327 T CA 1.010 63.209 62.100 0.164 0.000 1.139 327 T CB -0.153 68.821 68.868 0.177 0.000 0.867 327 T HN 0.252 nan 8.240 nan 0.000 0.454 328 Q N 0.572 120.538 119.800 0.276 0.000 2.030 328 Q HA -0.147 4.190 4.340 -0.005 0.000 0.204 328 Q C 2.854 179.088 176.000 0.391 0.000 0.986 328 Q CA 1.967 58.028 55.803 0.429 0.000 0.843 328 Q CB -0.527 28.332 28.738 0.201 0.000 0.904 328 Q HN 0.726 nan 8.270 nan 0.000 0.420 329 T N -1.388 113.300 114.554 0.224 0.000 2.821 329 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 329 T C 2.125 176.899 174.700 0.124 0.000 1.046 329 T CA 1.483 63.679 62.100 0.160 0.000 1.139 329 T CB -0.367 68.561 68.868 0.101 0.000 0.871 329 T HN 0.332 nan 8.240 nan 0.000 0.454 330 S N 1.835 117.600 115.700 0.109 0.000 2.357 330 S HA 0.158 4.625 4.470 -0.005 0.000 0.221 330 S C 1.994 176.599 174.600 0.009 0.000 1.031 330 S CA 0.714 58.946 58.200 0.053 0.000 0.982 330 S CB -0.647 62.577 63.200 0.040 0.000 0.853 330 S HN 0.529 nan 8.310 nan 0.000 0.458 331 L N -1.512 119.700 121.223 -0.018 0.000 2.609 331 L HA 0.361 4.698 4.340 -0.005 0.000 0.230 331 L C 0.223 176.843 176.870 -0.417 0.000 1.087 331 L CA 0.290 54.966 54.840 -0.274 0.000 0.874 331 L CB 0.148 41.920 42.059 -0.478 0.000 1.114 331 L HN 0.270 nan 8.230 nan 0.000 0.488 332 Y N -0.482 119.892 120.300 0.122 0.000 2.634 332 Y HA 0.251 4.798 4.550 -0.005 0.000 0.292 332 Y C 1.757 177.679 175.900 0.037 0.000 0.996 332 Y CA -0.275 57.876 58.100 0.086 0.000 1.165 332 Y CB -0.246 38.337 38.460 0.204 0.000 1.194 332 Y HN -0.060 nan 8.280 nan 0.000 0.585 333 K N 0.387 120.862 120.400 0.124 0.000 2.074 333 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 333 K C 2.159 178.794 176.600 0.057 0.000 1.048 333 K CA 1.736 58.077 56.287 0.089 0.000 0.926 333 K CB -1.384 31.146 32.500 0.049 0.000 0.713 333 K HN 0.650 nan 8.250 nan 0.000 0.444 334 G N -0.130 108.697 108.800 0.045 0.000 2.679 334 G HA2 0.113 4.070 3.960 -0.005 0.000 0.212 334 G HA3 0.113 4.070 3.960 -0.005 0.000 0.212 334 G C 1.369 176.305 174.900 0.059 0.000 1.137 334 G CA 0.744 45.869 45.100 0.042 0.000 0.787 334 G HN 0.442 nan 8.290 nan 0.000 0.534 335 L N -0.601 120.599 121.223 -0.037 0.000 2.664 335 L HA 0.248 4.585 4.340 -0.005 0.000 0.233 335 L C 2.174 178.971 176.870 -0.121 0.000 1.113 335 L CA -0.002 54.737 54.840 -0.169 0.000 0.896 335 L CB 0.100 41.645 42.059 -0.857 0.000 1.163 335 L HN 0.171 nan 8.230 nan 0.000 0.497 336 E N 1.382 121.597 120.200 0.025 0.000 2.160 336 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 336 E C 2.169 178.806 176.600 0.061 0.000 0.991 336 E CA 1.195 57.715 56.400 0.200 0.000 0.810 336 E CB 0.005 29.797 29.700 0.153 0.000 0.742 336 E HN 0.494 nan 8.360 nan 0.000 0.466 337 A N 0.249 122.941 122.820 -0.214 0.000 2.178 337 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 337 A C 1.119 178.358 177.584 -0.574 0.000 1.157 337 A CA 0.934 52.669 52.037 -0.503 0.000 0.689 337 A CB -0.297 18.199 19.000 -0.840 0.000 0.787 337 A HN 0.182 nan 8.150 nan 0.000 0.465 338 F N -1.638 118.407 119.950 0.158 0.000 2.735 338 F HA 0.303 4.827 4.527 -0.005 0.000 0.308 338 F C 1.957 178.016 175.800 0.432 0.000 1.112 338 F CA -0.321 57.817 58.000 0.230 0.000 1.235 338 F CB -0.255 38.835 39.000 0.150 0.000 1.027 338 F HN 0.138 nan 8.300 nan 0.000 0.528 339 G N 0.378 109.487 108.800 0.516 0.000 2.501 339 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.220 339 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.220 339 G C 1.780 176.792 174.900 0.186 0.000 1.114 339 G CA 0.921 46.255 45.100 0.390 0.000 0.757 339 G HN 0.507 nan 8.290 nan 0.000 0.559 340 G N -0.420 108.498 108.800 0.196 0.000 3.189 340 G HA2 0.436 4.393 3.960 -0.005 0.000 0.225 340 G HA3 0.436 4.393 3.960 -0.005 0.000 0.225 340 G C 0.554 175.549 174.900 0.159 0.000 1.159 340 G CA -0.428 44.748 45.100 0.126 0.000 0.763 340 G HN 0.331 nan 8.290 nan 0.000 0.549 341 L N -0.160 121.227 121.223 0.273 0.000 2.448 341 L HA 0.541 4.878 4.340 -0.005 0.000 0.258 341 L C 0.098 177.129 176.870 0.268 0.000 1.104 341 L CA -1.033 53.981 54.840 0.290 0.000 0.800 341 L CB 1.045 43.332 42.059 0.379 0.000 1.241 341 L HN -0.144 nan 8.230 nan 0.000 0.472 342 K N 0.483 121.032 120.400 0.249 0.000 2.166 342 K HA 0.372 4.689 4.320 -0.005 0.000 0.245 342 K C 0.846 177.636 176.600 0.318 0.000 0.967 342 K CA -0.707 55.692 56.287 0.186 0.000 0.863 342 K CB 1.766 34.332 32.500 0.110 0.000 1.107 342 K HN 0.460 nan 8.250 nan 0.000 0.436 343 L N 1.098 122.449 121.223 0.213 0.000 2.021 343 L HA -0.277 4.060 4.340 -0.005 0.000 0.215 343 L C 1.606 178.599 176.870 0.206 0.000 1.074 343 L CA 1.630 56.635 54.840 0.275 0.000 0.760 343 L CB -0.261 41.870 42.059 0.121 0.000 0.889 343 L HN 0.609 nan 8.230 nan 0.000 0.433 344 E N -0.089 120.186 120.200 0.125 0.000 2.267 344 E HA -0.199 4.147 4.350 -0.005 0.000 0.197 344 E C 1.598 178.232 176.600 0.057 0.000 0.998 344 E CA 0.951 57.398 56.400 0.079 0.000 0.830 344 E CB -0.246 29.492 29.700 0.065 0.000 0.751 344 E HN 0.428 nan 8.360 nan 0.000 0.491 345 D N -0.554 119.891 120.400 0.075 0.000 2.348 345 D HA -0.095 4.542 4.640 -0.005 0.000 0.216 345 D C 1.780 178.028 176.300 -0.086 0.000 0.970 345 D CA 1.384 55.393 54.000 0.015 0.000 0.889 345 D CB -0.390 40.440 40.800 0.050 0.000 0.912 345 D HN 0.354 nan 8.370 nan 0.000 0.524 346 T N -3.227 111.261 114.554 -0.110 0.000 2.977 346 T HA -0.213 4.134 4.350 -0.005 0.000 0.271 346 T C 2.159 176.770 174.700 -0.148 0.000 1.105 346 T CA 1.491 63.458 62.100 -0.221 0.000 1.116 346 T CB -0.992 67.754 68.868 -0.203 0.000 0.878 346 T HN 0.421 nan 8.240 nan 0.000 0.509 347 Y N 1.035 121.287 120.300 -0.080 0.000 2.503 347 Y HA 0.285 4.832 4.550 -0.005 0.000 0.278 347 Y C 2.924 178.795 175.900 -0.049 0.000 1.111 347 Y CA 0.980 59.046 58.100 -0.056 0.000 1.270 347 Y CB -0.668 37.781 38.460 -0.020 0.000 1.063 347 Y HN 0.667 nan 8.280 nan 0.000 0.548 348 T N -3.274 111.251 114.554 -0.047 0.000 2.978 348 T HA 0.150 4.497 4.350 -0.005 0.000 0.248 348 T C 0.295 174.967 174.700 -0.047 0.000 1.018 348 T CA 0.455 62.536 62.100 -0.032 0.000 1.026 348 T CB -0.307 68.556 68.868 -0.008 0.000 1.032 348 T HN 0.328 nan 8.240 nan 0.000 0.485 349 N N 1.610 120.263 118.700 -0.079 0.000 2.439 349 N HA 0.361 5.098 4.740 -0.005 0.000 0.249 349 N C 1.028 176.455 175.510 -0.137 0.000 1.003 349 N CA 0.232 53.227 53.050 -0.090 0.000 0.942 349 N CB 1.654 40.081 38.487 -0.101 0.000 1.115 349 N HN 0.457 nan 8.380 nan 0.000 0.505 350 K N 2.943 123.288 120.400 -0.091 0.000 2.103 350 K HA -0.085 4.232 4.320 -0.005 0.000 0.204 350 K C 1.244 177.772 176.600 -0.120 0.000 1.052 350 K CA 1.403 57.631 56.287 -0.098 0.000 0.945 350 K CB -0.453 32.012 32.500 -0.058 0.000 0.722 350 K HN 0.579 nan 8.250 nan 0.000 0.443 351 D N 0.345 120.698 120.400 -0.079 0.000 2.117 351 D HA -0.116 4.521 4.640 -0.005 0.000 0.197 351 D C 1.912 178.039 176.300 -0.288 0.000 0.987 351 D CA 1.398 55.376 54.000 -0.036 0.000 0.829 351 D CB -0.196 40.705 40.800 0.167 0.000 0.961 351 D HN 0.281 nan 8.370 nan 0.000 0.460 352 L N 1.238 122.101 121.223 -0.601 0.000 2.027 352 L HA -0.153 4.184 4.340 -0.005 0.000 0.206 352 L C 1.777 178.230 176.870 -0.694 0.000 1.074 352 L CA 1.924 56.070 54.840 -1.157 0.000 0.745 352 L CB -0.775 40.669 42.059 -1.025 0.000 0.898 352 L HN -0.124 nan 8.230 nan 0.000 0.433 353 D N -0.447 119.691 120.400 -0.437 0.000 2.104 353 D HA -0.236 4.401 4.640 -0.005 0.000 0.194 353 D C 2.180 178.323 176.300 -0.262 0.000 0.994 353 D CA 2.444 56.255 54.000 -0.315 0.000 0.830 353 D CB 0.014 40.683 40.800 -0.219 0.000 0.959 353 D HN 0.350 nan 8.370 nan 0.000 0.452 354 K N 0.336 120.606 120.400 -0.217 0.000 2.057 354 K HA 0.128 4.445 4.320 -0.005 0.000 0.207 354 K C 2.343 178.856 176.600 -0.146 0.000 1.049 354 K CA 1.666 57.862 56.287 -0.151 0.000 0.931 354 K CB -1.344 31.096 32.500 -0.099 0.000 0.714 354 K HN 0.342 nan 8.250 nan 0.000 0.440 355 A N 0.703 123.413 122.820 -0.184 0.000 1.933 355 A HA 0.065 4.382 4.320 -0.005 0.000 0.218 355 A C 2.477 179.972 177.584 -0.149 0.000 1.175 355 A CA 1.455 53.419 52.037 -0.122 0.000 0.628 355 A CB -0.304 18.660 19.000 -0.059 0.000 0.814 355 A HN 0.431 nan 8.150 nan 0.000 0.444 356 L N -0.752 120.322 121.223 -0.248 0.000 2.056 356 L HA -0.139 4.198 4.340 -0.005 0.000 0.207 356 L C 2.556 179.348 176.870 -0.131 0.000 1.078 356 L CA 0.897 55.620 54.840 -0.195 0.000 0.749 356 L CB -0.463 41.431 42.059 -0.275 0.000 0.901 356 L HN 0.371 nan 8.230 nan 0.000 0.433 357 L N -0.099 121.030 121.223 -0.157 0.000 2.046 357 L HA -0.264 4.073 4.340 -0.005 0.000 0.208 357 L C 2.722 179.532 176.870 -0.100 0.000 1.077 357 L CA 1.468 56.218 54.840 -0.150 0.000 0.747 357 L CB -0.487 41.469 42.059 -0.171 0.000 0.896 357 L HN 0.278 nan 8.230 nan 0.000 0.432 358 K N 0.399 120.752 120.400 -0.078 0.000 2.026 358 K HA -0.190 4.127 4.320 -0.005 0.000 0.208 358 K C 2.123 178.712 176.600 -0.017 0.000 1.048 358 K CA 1.439 57.701 56.287 -0.042 0.000 0.929 358 K CB -0.129 32.351 32.500 -0.033 0.000 0.713 358 K HN 0.245 nan 8.250 nan 0.000 0.439 359 A N 0.735 123.547 122.820 -0.015 0.000 1.972 359 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 359 A C 1.960 179.567 177.584 0.038 0.000 1.169 359 A CA 2.031 54.078 52.037 0.017 0.000 0.635 359 A CB -0.467 18.553 19.000 0.033 0.000 0.810 359 A HN 0.550 nan 8.150 nan 0.000 0.446 360 S N -1.612 114.106 115.700 0.030 0.000 2.556 360 S HA 0.087 4.554 4.470 -0.005 0.000 0.216 360 S C 1.564 176.217 174.600 0.089 0.000 0.970 360 S CA 0.636 58.876 58.200 0.066 0.000 0.912 360 S CB 0.156 63.393 63.200 0.061 0.000 0.790 360 S HN 0.448 nan 8.310 nan 0.000 0.504 361 Q N 2.596 122.429 119.800 0.056 0.000 2.061 361 Q HA -0.156 4.180 4.340 -0.005 0.000 0.204 361 Q C 1.581 177.671 176.000 0.149 0.000 0.984 361 Q CA 2.327 58.184 55.803 0.089 0.000 0.846 361 Q CB -0.761 28.000 28.738 0.040 0.000 0.902 361 Q HN 0.619 nan 8.270 nan 0.000 0.421 362 D N -1.124 119.334 120.400 0.097 0.000 2.097 362 D HA -0.153 4.484 4.640 -0.005 0.000 0.195 362 D C 1.780 178.137 176.300 0.095 0.000 0.989 362 D CA 1.562 55.612 54.000 0.084 0.000 0.827 362 D CB -0.033 40.797 40.800 0.050 0.000 0.966 362 D HN 0.338 nan 8.370 nan 0.000 0.456 363 M N -0.820 118.843 119.600 0.105 0.000 2.159 363 M HA -0.072 4.405 4.480 -0.005 0.000 0.263 363 M C 1.944 178.330 176.300 0.144 0.000 1.063 363 M CA 0.915 56.277 55.300 0.104 0.000 1.110 363 M CB -0.360 32.307 32.600 0.111 0.000 1.374 363 M HN 0.120 nan 8.290 nan 0.000 0.411 364 F N 1.840 121.815 119.950 0.043 0.000 2.102 364 F HA -0.257 4.267 4.527 -0.005 0.000 0.298 364 F C 1.829 177.659 175.800 0.049 0.000 1.105 364 F CA 1.883 59.909 58.000 0.044 0.000 1.239 364 F CB -0.339 38.667 39.000 0.009 0.000 0.991 364 F HN 0.129 nan 8.300 nan 0.000 0.474 365 D N 0.348 120.802 120.400 0.089 0.000 2.144 365 D HA -0.160 4.477 4.640 -0.005 0.000 0.199 365 D C 2.162 178.436 176.300 -0.044 0.000 0.984 365 D CA 1.437 55.428 54.000 -0.016 0.000 0.834 365 D CB -0.265 40.586 40.800 0.085 0.000 0.955 365 D HN 0.386 nan 8.370 nan 0.000 0.465 366 K N 0.124 120.530 120.400 0.010 0.000 2.137 366 K HA 0.049 4.366 4.320 -0.005 0.000 0.202 366 K C 1.903 178.540 176.600 0.061 0.000 1.052 366 K CA 0.686 56.999 56.287 0.043 0.000 0.961 366 K CB 0.287 32.801 32.500 0.023 0.000 0.741 366 K HN 0.031 nan 8.250 nan 0.000 0.452 367 K N -0.699 119.712 120.400 0.018 0.000 2.348 367 K HA 0.097 4.414 4.320 -0.005 0.000 0.194 367 K C 1.207 177.872 176.600 0.108 0.000 1.052 367 K CA 0.795 57.120 56.287 0.064 0.000 1.004 367 K CB 0.855 33.374 32.500 0.032 0.000 0.873 367 K HN -0.038 nan 8.250 nan 0.000 0.523 368 T N 0.044 114.549 114.554 -0.081 0.000 3.010 368 T HA 0.048 4.395 4.350 -0.005 0.000 0.252 368 T C 1.444 175.913 174.700 -0.384 0.000 0.963 368 T CA -0.102 61.910 62.100 -0.147 0.000 0.952 368 T CB 0.490 69.329 68.868 -0.050 0.000 1.182 368 T HN 0.032 nan 8.240 nan 0.000 0.495 369 K N 1.958 121.928 120.400 -0.718 0.000 2.044 369 K HA -0.061 4.256 4.320 -0.005 0.000 0.210 369 K C 2.384 178.811 176.600 -0.288 0.000 1.049 369 K CA 1.569 57.468 56.287 -0.646 0.000 0.927 369 K CB -0.304 31.872 32.500 -0.540 0.000 0.713 369 K HN 0.253 nan 8.250 nan 0.000 0.443 370 A N 0.839 123.481 122.820 -0.297 0.000 1.972 370 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 370 A C 2.026 179.525 177.584 -0.142 0.000 1.169 370 A CA 2.102 53.918 52.037 -0.369 0.000 0.635 370 A CB -0.713 17.815 19.000 -0.787 0.000 0.810 370 A HN 0.587 nan 8.150 nan 0.000 0.446 371 S N -0.531 115.124 115.700 -0.076 0.000 2.507 371 S HA 0.065 4.532 4.470 -0.005 0.000 0.235 371 S C 1.345 175.962 174.600 0.029 0.000 0.988 371 S CA 0.980 59.179 58.200 -0.002 0.000 0.944 371 S CB -0.482 62.732 63.200 0.024 0.000 0.762 371 S HN 0.458 nan 8.310 nan 0.000 0.526 372 L N -0.338 120.894 121.223 0.015 0.000 2.592 372 L HA 0.275 4.612 4.340 -0.005 0.000 0.227 372 L C 1.979 178.880 176.870 0.052 0.000 1.127 372 L CA 0.049 54.907 54.840 0.030 0.000 0.884 372 L CB -0.441 41.631 42.059 0.022 0.000 1.065 372 L HN 0.258 nan 8.230 nan 0.000 0.457 373 Y N 0.994 121.287 120.300 -0.012 0.000 2.114 373 Y HA -0.316 4.230 4.550 -0.005 0.000 0.284 373 Y C 2.320 178.270 175.900 0.084 0.000 1.143 373 Y CA 1.948 60.079 58.100 0.053 0.000 1.135 373 Y CB 0.009 38.483 38.460 0.024 0.000 0.980 373 Y HN 0.142 nan 8.280 nan 0.000 0.499 374 L N -0.441 120.845 121.223 0.105 0.000 2.046 374 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 374 L C 2.342 179.156 176.870 -0.094 0.000 1.077 374 L CA 2.269 57.096 54.840 -0.022 0.000 0.747 374 L CB -1.200 40.882 42.059 0.039 0.000 0.896 374 L HN 0.182 nan 8.230 nan 0.000 0.432 375 S N -1.343 114.325 115.700 -0.053 0.000 2.370 375 S HA -0.227 4.240 4.470 -0.005 0.000 0.226 375 S C 1.931 176.449 174.600 -0.137 0.000 1.033 375 S CA 1.761 59.921 58.200 -0.066 0.000 1.011 375 S CB -0.613 62.566 63.200 -0.035 0.000 0.852 375 S HN 0.665 nan 8.310 nan 0.000 0.457 376 T N 0.631 115.057 114.554 -0.213 0.000 2.962 376 T HA -0.071 4.276 4.350 -0.005 0.000 0.270 376 T C 1.293 175.661 174.700 -0.554 0.000 1.088 376 T CA 0.897 62.787 62.100 -0.350 0.000 1.127 376 T CB -0.246 68.382 68.868 -0.399 0.000 0.883 376 T HN 0.478 nan 8.240 nan 0.000 0.493 377 H N -0.595 118.240 119.070 -0.390 0.000 2.575 377 H HA 0.294 4.847 4.556 -0.005 0.000 0.267 377 H C 1.658 176.765 175.328 -0.367 0.000 0.966 377 H CA 0.467 56.245 56.048 -0.449 0.000 1.165 377 H CB 0.444 29.829 29.762 -0.630 0.000 1.433 377 H HN 0.355 nan 8.280 nan 0.000 0.544 378 N N -0.354 118.234 118.700 -0.188 0.000 2.272 378 N HA 0.134 4.871 4.740 -0.005 0.000 0.228 378 N C 0.644 176.123 175.510 -0.052 0.000 1.206 378 N CA 0.881 53.850 53.050 -0.134 0.000 0.855 378 N CB 1.633 40.018 38.487 -0.170 0.000 1.248 378 N HN 0.372 nan 8.380 nan 0.000 0.476 379 G N 0.644 109.410 108.800 -0.056 0.000 2.548 379 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.208 379 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.208 379 G C -1.112 173.803 174.900 0.025 0.000 1.308 379 G CA -0.319 44.776 45.100 -0.009 0.000 0.924 379 G HN 0.431 nan 8.290 nan 0.000 0.540 380 N N 1.182 119.918 118.700 0.061 0.000 2.406 380 N HA 0.472 5.209 4.740 -0.005 0.000 0.251 380 N C 1.155 176.684 175.510 0.032 0.000 1.069 380 N CA 0.053 53.160 53.050 0.095 0.000 0.947 380 N CB 0.241 38.848 38.487 0.200 0.000 1.111 380 N HN 0.715 nan 8.380 nan 0.000 0.497 381 M N 2.676 122.336 119.600 0.100 0.000 2.756 381 M HA 0.235 4.712 4.480 -0.005 0.000 0.320 381 M C -0.391 176.051 176.300 0.237 0.000 1.245 381 M CA -0.655 54.696 55.300 0.085 0.000 0.972 381 M CB -0.018 32.658 32.600 0.127 0.000 1.327 381 M HN 0.161 nan 8.290 nan 0.000 0.505 382 Y N 0.170 120.628 120.300 0.263 0.000 2.851 382 Y HA -0.449 4.098 4.550 -0.005 0.000 0.469 382 Y C 2.358 178.376 175.900 0.197 0.000 1.167 382 Y CA 2.112 60.359 58.100 0.245 0.000 2.635 382 Y CB -2.123 36.432 38.460 0.159 0.000 1.196 382 Y HN 0.594 nan 8.280 nan 0.000 0.625 383 T N -1.473 113.271 114.554 0.316 0.000 2.803 383 T HA -0.124 4.223 4.350 -0.005 0.000 0.269 383 T C 1.509 176.369 174.700 0.267 0.000 1.052 383 T CA 2.312 64.525 62.100 0.190 0.000 1.136 383 T CB -0.757 68.183 68.868 0.120 0.000 0.864 383 T HN 0.669 nan 8.240 nan 0.000 0.467 384 S N 0.635 116.504 115.700 0.281 0.000 2.575 384 S HA 0.229 4.696 4.470 -0.005 0.000 0.215 384 S C 1.979 176.752 174.600 0.289 0.000 0.966 384 S CA 0.352 58.740 58.200 0.314 0.000 0.911 384 S CB -0.065 63.280 63.200 0.242 0.000 0.780 384 S HN 0.483 nan 8.310 nan 0.000 0.514 385 S N 2.119 117.992 115.700 0.288 0.000 2.353 385 S HA -0.111 4.356 4.470 -0.005 0.000 0.222 385 S C 1.781 176.458 174.600 0.129 0.000 1.035 385 S CA 1.365 59.699 58.200 0.225 0.000 1.025 385 S CB -0.636 62.730 63.200 0.277 0.000 0.902 385 S HN 0.510 nan 8.310 nan 0.000 0.440 386 L N 0.693 121.960 121.223 0.073 0.000 2.042 386 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 386 L C 1.930 178.611 176.870 -0.315 0.000 1.076 386 L CA 1.996 56.723 54.840 -0.188 0.000 0.749 386 L CB -1.063 40.728 42.059 -0.447 0.000 0.893 386 L HN 0.503 nan 8.230 nan 0.000 0.432 387 Y N -0.723 119.651 120.300 0.123 0.000 2.395 387 Y HA 0.075 4.622 4.550 -0.006 0.000 0.293 387 Y C 2.453 178.404 175.900 0.084 0.000 1.123 387 Y CA 0.783 58.940 58.100 0.095 0.000 1.227 387 Y CB -0.843 37.668 38.460 0.086 0.000 1.012 387 Y HN 0.251 nan 8.280 nan 0.000 0.552 388 G N -0.972 107.936 108.800 0.180 0.000 2.422 388 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 388 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 388 G C 1.532 176.488 174.900 0.093 0.000 1.140 388 G CA 1.211 46.397 45.100 0.143 0.000 0.775 388 G HN 0.444 nan 8.290 nan 0.000 0.545 389 C N -0.244 119.090 119.300 0.057 0.000 2.457 389 C HA 0.083 4.540 4.460 -0.005 0.000 0.278 389 C C 2.660 177.663 174.990 0.021 0.000 1.309 389 C CA 0.536 59.577 59.018 0.039 0.000 1.735 389 C CB -0.817 26.943 27.740 0.033 0.000 1.992 389 C HN 0.449 nan 8.230 nan 0.000 0.493 390 L N 2.097 123.325 121.223 0.009 0.000 2.046 390 L HA -0.025 4.312 4.340 -0.005 0.000 0.208 390 L C 2.575 179.446 176.870 0.002 0.000 1.077 390 L CA 2.355 57.188 54.840 -0.011 0.000 0.747 390 L CB -0.982 41.082 42.059 0.009 0.000 0.896 390 L HN 0.256 nan 8.230 nan 0.000 0.432 391 A N -1.401 121.448 122.820 0.048 0.000 1.908 391 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 391 A C 2.387 179.997 177.584 0.044 0.000 1.181 391 A CA 2.079 54.146 52.037 0.051 0.000 0.627 391 A CB -0.990 18.066 19.000 0.092 0.000 0.818 391 A HN 0.542 nan 8.150 nan 0.000 0.445 392 S N -0.627 115.108 115.700 0.059 0.000 2.382 392 S HA -0.124 4.343 4.470 -0.005 0.000 0.228 392 S C 1.850 176.469 174.600 0.032 0.000 1.027 392 S CA 1.351 59.590 58.200 0.065 0.000 0.991 392 S CB -0.417 62.841 63.200 0.097 0.000 0.823 392 S HN 0.499 nan 8.310 nan 0.000 0.469 393 L N 1.896 123.128 121.223 0.014 0.000 2.017 393 L HA -0.014 4.323 4.340 -0.005 0.000 0.208 393 L C 1.958 178.842 176.870 0.022 0.000 1.073 393 L CA 1.636 56.482 54.840 0.009 0.000 0.745 393 L CB -0.567 41.454 42.059 -0.064 0.000 0.894 393 L HN 0.268 nan 8.230 nan 0.000 0.432 394 L N -0.671 120.539 121.223 -0.021 0.000 2.131 394 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 394 L C 2.672 179.535 176.870 -0.012 0.000 1.092 394 L CA 1.418 56.242 54.840 -0.027 0.000 0.759 394 L CB -0.822 41.213 42.059 -0.041 0.000 0.903 394 L HN 0.537 nan 8.230 nan 0.000 0.435 395 S N -1.896 113.800 115.700 -0.007 0.000 2.428 395 S HA -0.228 4.239 4.470 -0.005 0.000 0.230 395 S C 2.022 176.585 174.600 -0.062 0.000 1.014 395 S CA 0.807 58.988 58.200 -0.032 0.000 0.957 395 S CB -0.513 62.670 63.200 -0.028 0.000 0.784 395 S HN 0.525 nan 8.310 nan 0.000 0.499 396 H N 0.650 119.616 119.070 -0.173 0.000 2.415 396 H HA 0.135 4.688 4.556 -0.005 0.000 0.297 396 H C 0.100 175.223 175.328 -0.342 0.000 1.048 396 H CA 0.840 56.709 56.048 -0.298 0.000 1.365 396 H CB 0.031 29.554 29.762 -0.398 0.000 1.421 396 H HN 0.436 nan 8.280 nan 0.000 0.533 397 H N 0.760 119.789 119.070 -0.069 0.000 2.502 397 H HA 0.151 4.704 4.556 -0.005 0.000 0.338 397 H C 0.356 175.626 175.328 -0.098 0.000 1.155 397 H CA -0.087 55.904 56.048 -0.095 0.000 1.237 397 H CB 1.864 31.579 29.762 -0.077 0.000 1.534 397 H HN 0.264 nan 8.280 nan 0.000 0.523 398 S N 0.458 116.193 115.700 0.058 0.000 2.603 398 S HA 0.270 4.737 4.470 -0.005 0.000 0.268 398 S C 1.414 176.031 174.600 0.028 0.000 1.317 398 S CA -0.272 57.938 58.200 0.017 0.000 1.012 398 S CB 1.346 64.550 63.200 0.007 0.000 0.926 398 S HN 0.734 nan 8.310 nan 0.000 0.539 399 A N 0.996 123.821 122.820 0.009 0.000 1.908 399 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 399 A C 2.285 179.881 177.584 0.020 0.000 1.181 399 A CA 2.005 54.046 52.037 0.008 0.000 0.627 399 A CB -1.291 17.711 19.000 0.003 0.000 0.818 399 A HN 0.946 nan 8.150 nan 0.000 0.445 400 Q N -0.354 119.460 119.800 0.023 0.000 2.124 400 Q HA -0.197 4.140 4.340 -0.005 0.000 0.202 400 Q C 1.873 177.899 176.000 0.044 0.000 0.977 400 Q CA 1.964 57.785 55.803 0.029 0.000 0.850 400 Q CB -0.172 28.580 28.738 0.023 0.000 0.901 400 Q HN 0.788 nan 8.270 nan 0.000 0.429 401 E N -0.359 119.875 120.200 0.057 0.000 2.106 401 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 401 E C 1.810 178.459 176.600 0.082 0.000 0.984 401 E CA 1.103 57.552 56.400 0.082 0.000 0.806 401 E CB 0.015 29.797 29.700 0.138 0.000 0.750 401 E HN 0.386 nan 8.360 nan 0.000 0.458 402 L N 0.673 121.921 121.223 0.041 0.000 2.341 402 L HA 0.089 4.425 4.340 -0.005 0.000 0.214 402 L C 1.104 178.024 176.870 0.084 0.000 1.115 402 L CA -0.384 54.479 54.840 0.038 0.000 0.820 402 L CB -0.226 41.796 42.059 -0.061 0.000 0.944 402 L HN -0.021 nan 8.230 nan 0.000 0.452 403 A N 0.525 123.381 122.820 0.061 0.000 2.567 403 A HA 0.303 4.620 4.320 -0.005 0.000 0.240 403 A C 1.489 179.117 177.584 0.074 0.000 1.053 403 A CA 0.780 52.853 52.037 0.059 0.000 0.755 403 A CB -0.467 18.559 19.000 0.045 0.000 0.978 403 A HN 0.616 nan 8.150 nan 0.000 0.507 404 G N 1.634 110.482 108.800 0.080 0.000 2.184 404 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.264 404 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.264 404 G C 0.635 175.599 174.900 0.106 0.000 0.975 404 G CA 1.127 46.277 45.100 0.085 0.000 0.642 404 G HN 2.205 nan 8.290 nan 0.000 0.536 405 S N -0.819 114.961 115.700 0.133 0.000 2.669 405 S HA 0.693 5.160 4.470 -0.005 0.000 0.270 405 S C 0.230 174.945 174.600 0.192 0.000 1.225 405 S CA -0.051 58.243 58.200 0.156 0.000 0.991 405 S CB 1.947 65.291 63.200 0.241 0.000 0.987 405 S HN 0.775 nan 8.310 nan 0.000 0.552 406 R N 0.581 121.198 120.500 0.194 0.000 2.338 406 R HA 0.557 4.894 4.340 -0.005 0.000 0.317 406 R C -1.261 175.194 176.300 0.258 0.000 0.968 406 R CA -0.609 55.637 56.100 0.245 0.000 0.849 406 R CB 0.490 30.957 30.300 0.278 0.000 1.128 406 R HN 0.782 nan 8.270 nan 0.000 0.448 407 I N 4.059 124.800 120.570 0.285 0.000 2.330 407 I HA 0.305 4.472 4.170 -0.005 0.000 0.289 407 I C 0.751 176.942 176.117 0.123 0.000 1.001 407 I CA -0.672 60.780 61.300 0.253 0.000 1.193 407 I CB 1.858 40.017 38.000 0.265 0.000 1.345 407 I HN 0.726 nan 8.210 nan 0.000 0.461 408 G N 4.596 113.392 108.800 -0.007 0.000 2.476 408 G HA2 0.693 4.650 3.960 -0.005 0.000 0.269 408 G HA3 0.693 4.650 3.960 -0.005 0.000 0.269 408 G C -0.788 173.751 174.900 -0.601 0.000 1.195 408 G CA -0.321 44.594 45.100 -0.308 0.000 0.843 408 G HN 0.741 nan 8.290 nan 0.000 0.545 409 A N 0.763 122.941 122.820 -1.070 0.000 2.427 409 A HA 0.658 4.975 4.320 -0.005 0.000 0.298 409 A C -1.687 175.229 177.584 -1.114 0.000 1.036 409 A CA -0.586 50.818 52.037 -1.056 0.000 0.701 409 A CB 1.520 19.774 19.000 -1.243 0.000 1.250 409 A HN 0.938 nan 8.150 nan 0.000 0.412 410 F N 2.571 122.008 119.950 -0.854 0.000 2.427 410 F HA 0.683 5.207 4.527 -0.006 0.000 0.348 410 F C 0.023 175.781 175.800 -0.070 0.000 1.125 410 F CA -0.483 57.259 58.000 -0.429 0.000 0.989 410 F CB 1.898 40.722 39.000 -0.293 0.000 1.165 410 F HN 0.467 nan 8.300 nan 0.000 0.442 411 S N 6.319 121.677 115.700 -0.570 0.000 2.454 411 S HA 0.570 5.037 4.470 -0.005 0.000 0.306 411 S C -1.702 172.527 174.600 -0.619 0.000 1.100 411 S CA -0.298 57.666 58.200 -0.393 0.000 1.087 411 S CB 0.566 63.734 63.200 -0.054 0.000 1.019 411 S HN 0.648 nan 8.310 nan 0.000 0.480 412 Y N 2.514 122.464 120.300 -0.584 0.000 2.499 412 Y HA 0.684 5.231 4.550 -0.005 0.000 0.347 412 Y C -0.161 175.568 175.900 -0.285 0.000 0.987 412 Y CA -0.465 57.353 58.100 -0.469 0.000 1.044 412 Y CB 1.916 40.086 38.460 -0.485 0.000 1.245 412 Y HN 0.786 nan 8.280 nan 0.000 0.461 413 G N 2.783 111.027 108.800 -0.927 0.000 2.687 413 G HA2 0.459 4.416 3.960 -0.005 0.000 0.301 413 G HA3 0.459 4.416 3.960 -0.005 0.000 0.301 413 G C -1.353 172.941 174.900 -1.009 0.000 1.416 413 G CA -0.807 43.856 45.100 -0.727 0.000 1.005 413 G HN 0.673 nan 8.290 nan 0.000 0.509 414 S N -0.373 114.969 115.700 -0.596 0.000 2.566 414 S HA 0.477 4.944 4.470 -0.005 0.000 0.280 414 S C 1.516 176.030 174.600 -0.144 0.000 1.343 414 S CA 1.404 59.478 58.200 -0.211 0.000 1.036 414 S CB 1.108 64.374 63.200 0.110 0.000 0.866 414 S HN 2.026 nan 8.310 nan 0.000 0.526 415 G N 0.127 108.899 108.800 -0.047 0.000 2.391 415 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.204 415 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.204 415 G C -0.443 174.352 174.900 -0.175 0.000 1.012 415 G CA -0.011 45.022 45.100 -0.112 0.000 0.651 415 G HN 1.040 nan 8.290 nan 0.000 0.494 416 L N -1.999 119.113 121.223 -0.185 0.000 2.376 416 L HA 1.065 5.402 4.340 -0.005 0.000 0.258 416 L C -0.395 176.256 176.870 -0.364 0.000 1.013 416 L CA -0.841 53.833 54.840 -0.277 0.000 0.822 416 L CB 1.881 43.854 42.059 -0.142 0.000 1.388 416 L HN 1.385 nan 8.230 nan 0.000 0.413 417 A N 0.914 123.406 122.820 -0.546 0.000 2.422 417 A HA 1.042 5.359 4.320 -0.005 0.000 0.302 417 A C -0.848 176.236 177.584 -0.834 0.000 1.041 417 A CA 0.078 51.687 52.037 -0.714 0.000 0.708 417 A CB 1.552 20.003 19.000 -0.915 0.000 1.257 417 A HN 1.832 nan 8.150 nan 0.000 0.414 418 A N 0.984 123.462 122.820 -0.570 0.000 2.574 418 A HA 0.888 5.205 4.320 -0.005 0.000 0.297 418 A C -0.622 177.037 177.584 0.124 0.000 1.062 418 A CA -0.366 51.563 52.037 -0.179 0.000 0.686 418 A CB 1.490 20.599 19.000 0.180 0.000 1.285 418 A HN 1.342 nan 8.150 nan 0.000 0.403 419 S N 0.122 116.021 115.700 0.332 0.000 2.540 419 S HA 0.675 5.142 4.470 -0.005 0.000 0.275 419 S C -1.417 173.563 174.600 0.633 0.000 1.123 419 S CA -0.344 58.179 58.200 0.540 0.000 0.907 419 S CB 1.283 64.906 63.200 0.706 0.000 1.081 419 S HN 0.793 nan 8.310 nan 0.000 0.476 420 F N 4.826 125.092 119.950 0.527 0.000 2.444 420 F HA 0.755 5.279 4.527 -0.006 0.000 0.342 420 F C -0.740 175.285 175.800 0.375 0.000 1.121 420 F CA -0.751 57.477 58.000 0.380 0.000 0.997 420 F CB 0.436 39.590 39.000 0.256 0.000 1.130 420 F HN 0.684 nan 8.300 nan 0.000 0.454 421 F N 2.268 122.224 119.950 0.010 0.000 2.950 421 F HA 0.863 5.387 4.527 -0.006 0.000 0.327 421 F C -1.261 174.468 175.800 -0.118 0.000 1.197 421 F CA -0.912 57.159 58.000 0.119 0.000 0.954 421 F CB 1.264 40.360 39.000 0.160 0.000 1.442 421 F HN 0.371 nan 8.300 nan 0.000 0.509 422 S N -0.414 115.301 115.700 0.025 0.000 2.596 422 S HA 0.777 5.244 4.470 -0.005 0.000 0.270 422 S C -1.802 172.711 174.600 -0.144 0.000 1.155 422 S CA -0.770 57.363 58.200 -0.111 0.000 0.827 422 S CB 1.806 65.116 63.200 0.184 0.000 1.130 422 S HN 0.598 nan 8.310 nan 0.000 0.467 423 F N 0.577 120.615 119.950 0.145 0.000 2.522 423 F HA 0.778 5.303 4.527 -0.004 0.000 0.324 423 F C 0.305 176.198 175.800 0.155 0.000 1.077 423 F CA -0.770 57.328 58.000 0.164 0.000 0.944 423 F CB 1.842 40.922 39.000 0.133 0.000 1.175 423 F HN 0.662 nan 8.300 nan 0.000 0.468 424 R N 1.647 122.351 120.500 0.339 0.000 2.338 424 R HA 0.656 4.993 4.340 -0.005 0.000 0.317 424 R C -1.806 174.620 176.300 0.210 0.000 0.968 424 R CA -0.488 55.760 56.100 0.246 0.000 0.849 424 R CB 0.961 31.378 30.300 0.195 0.000 1.128 424 R HN 0.494 nan 8.270 nan 0.000 0.448 425 V N 3.924 123.942 119.914 0.172 0.000 2.546 425 V HA 0.242 4.359 4.120 -0.005 0.000 0.284 425 V C 0.558 176.710 176.094 0.098 0.000 1.050 425 V CA -0.483 61.888 62.300 0.118 0.000 0.981 425 V CB 1.379 33.260 31.823 0.097 0.000 0.990 425 V HN 0.945 nan 8.190 nan 0.000 0.474 426 S N 3.236 118.982 115.700 0.078 0.000 2.558 426 S HA -0.029 4.438 4.470 -0.005 0.000 0.287 426 S C 1.125 175.760 174.600 0.058 0.000 1.321 426 S CA -0.103 58.136 58.200 0.065 0.000 1.048 426 S CB 0.592 63.824 63.200 0.053 0.000 0.844 426 S HN 0.763 nan 8.310 nan 0.000 0.512 427 Q N 1.292 121.124 119.800 0.053 0.000 2.378 427 Q HA 0.006 4.343 4.340 -0.005 0.000 0.205 427 Q C -0.052 175.970 176.000 0.037 0.000 0.954 427 Q CA 0.475 56.305 55.803 0.045 0.000 0.901 427 Q CB -0.280 28.483 28.738 0.042 0.000 0.981 427 Q HN 0.703 nan 8.270 nan 0.000 0.483 428 D N 0.229 120.650 120.400 0.035 0.000 2.365 428 D HA 0.254 4.891 4.640 -0.005 0.000 0.237 428 D C -0.318 175.997 176.300 0.025 0.000 1.190 428 D CA -0.168 53.849 54.000 0.029 0.000 0.867 428 D CB 0.814 41.631 40.800 0.029 0.000 1.050 428 D HN 0.051 nan 8.370 nan 0.000 0.491 429 A N 3.326 126.159 122.820 0.021 0.000 2.589 429 A HA 0.589 4.906 4.320 -0.005 0.000 0.283 429 A C 0.816 178.407 177.584 0.012 0.000 1.187 429 A CA -0.053 51.995 52.037 0.017 0.000 0.957 429 A CB 0.020 19.031 19.000 0.019 0.000 1.175 429 A HN 0.606 nan 8.150 nan 0.000 0.532 430 A N 1.153 123.981 122.820 0.013 0.000 2.466 430 A HA 0.540 4.857 4.320 -0.005 0.000 0.238 430 A C -2.471 175.117 177.584 0.007 0.000 1.074 430 A CA -0.957 51.086 52.037 0.010 0.000 0.774 430 A CB -0.455 18.552 19.000 0.011 0.000 1.015 430 A HN 0.235 nan 8.150 nan 0.000 0.498 431 P HA 0.239 nan 4.420 nan 0.000 0.264 431 P C 0.995 178.296 177.300 0.002 0.000 1.193 431 P CA 1.859 64.960 63.100 0.001 0.000 0.763 431 P CB 0.558 32.258 31.700 -0.001 0.000 0.810 432 G N 1.850 110.650 108.800 0.000 0.000 2.199 432 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.254 432 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.254 432 G C 0.436 175.340 174.900 0.006 0.000 0.982 432 G CA 0.306 45.408 45.100 0.002 0.000 0.632 432 G HN 0.801 nan 8.290 nan 0.000 0.529 433 S N 0.551 116.256 115.700 0.008 0.000 2.589 433 S HA 0.516 4.983 4.470 -0.005 0.000 0.265 433 S C -0.651 173.955 174.600 0.011 0.000 1.342 433 S CA -0.267 57.941 58.200 0.013 0.000 1.005 433 S CB 1.696 64.904 63.200 0.015 0.000 0.909 433 S HN 0.028 nan 8.310 nan 0.000 0.555 434 P HA -0.097 nan 4.420 nan 0.000 0.216 434 P C 1.612 178.916 177.300 0.006 0.000 1.150 434 P CA 0.537 63.646 63.100 0.016 0.000 0.843 434 P CB -0.041 31.677 31.700 0.029 0.000 0.787 435 L N 0.092 121.320 121.223 0.009 0.000 2.056 435 L HA -0.149 4.188 4.340 -0.005 0.000 0.207 435 L C 1.945 178.811 176.870 -0.006 0.000 1.078 435 L CA 2.065 56.906 54.840 0.001 0.000 0.749 435 L CB -1.476 40.588 42.059 0.009 0.000 0.901 435 L HN -0.129 nan 8.230 nan 0.000 0.433 436 D N -0.686 119.713 120.400 -0.002 0.000 2.117 436 D HA -0.221 4.416 4.640 -0.005 0.000 0.197 436 D C 2.093 178.385 176.300 -0.012 0.000 0.987 436 D CA 1.555 55.551 54.000 -0.007 0.000 0.829 436 D CB 0.039 40.837 40.800 -0.003 0.000 0.961 436 D HN 0.323 nan 8.370 nan 0.000 0.460 437 K N -0.485 119.909 120.400 -0.011 0.000 2.032 437 K HA -0.149 4.168 4.320 -0.005 0.000 0.209 437 K C 2.108 178.694 176.600 -0.022 0.000 1.048 437 K CA 1.030 57.307 56.287 -0.016 0.000 0.927 437 K CB -0.334 32.158 32.500 -0.014 0.000 0.712 437 K HN 0.174 nan 8.250 nan 0.000 0.441 438 L N 1.121 122.330 121.223 -0.023 0.000 1.994 438 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 438 L C 2.080 178.931 176.870 -0.030 0.000 1.071 438 L CA 1.532 56.354 54.840 -0.030 0.000 0.745 438 L CB -0.417 41.622 42.059 -0.034 0.000 0.892 438 L HN -0.089 nan 8.230 nan 0.000 0.431 439 V N -0.973 118.924 119.914 -0.029 0.000 2.295 439 V HA -0.288 3.828 4.120 -0.005 0.000 0.246 439 V C 2.776 178.853 176.094 -0.029 0.000 1.049 439 V CA 1.897 64.179 62.300 -0.029 0.000 1.024 439 V CB -0.839 30.969 31.823 -0.025 0.000 0.648 439 V HN 0.657 nan 8.190 nan 0.000 0.447 440 S N 0.663 116.347 115.700 -0.027 0.000 2.383 440 S HA -0.220 4.247 4.470 -0.005 0.000 0.229 440 S C 2.214 176.796 174.600 -0.029 0.000 1.030 440 S CA 2.059 60.242 58.200 -0.029 0.000 1.002 440 S CB -0.463 62.721 63.200 -0.026 0.000 0.829 440 S HN 0.835 nan 8.310 nan 0.000 0.467 441 S N 0.173 115.856 115.700 -0.028 0.000 2.500 441 S HA -0.073 4.394 4.470 -0.005 0.000 0.239 441 S C 1.630 176.217 174.600 -0.022 0.000 0.989 441 S CA 1.454 59.637 58.200 -0.028 0.000 0.951 441 S CB -0.835 62.347 63.200 -0.029 0.000 0.759 441 S HN 0.768 nan 8.310 nan 0.000 0.523 442 T N -2.809 111.733 114.554 -0.020 0.000 3.054 442 T HA 0.306 4.653 4.350 -0.005 0.000 0.255 442 T C 1.557 176.246 174.700 -0.018 0.000 1.035 442 T CA 0.337 62.432 62.100 -0.009 0.000 0.941 442 T CB -0.213 68.653 68.868 -0.003 0.000 1.026 442 T HN 0.248 nan 8.240 nan 0.000 0.533 443 S N 2.874 118.554 115.700 -0.033 0.000 2.419 443 S HA -0.083 4.384 4.470 -0.005 0.000 0.233 443 S C 1.594 176.163 174.600 -0.051 0.000 1.016 443 S CA 1.413 59.583 58.200 -0.050 0.000 0.974 443 S CB -0.357 62.811 63.200 -0.053 0.000 0.786 443 S HN 0.881 nan 8.310 nan 0.000 0.492 444 D N 1.053 121.432 120.400 -0.034 0.000 2.319 444 D HA 0.058 4.695 4.640 -0.005 0.000 0.230 444 D C 1.484 177.782 176.300 -0.003 0.000 1.094 444 D CA -0.135 53.848 54.000 -0.029 0.000 0.856 444 D CB -0.347 40.435 40.800 -0.030 0.000 0.915 444 D HN 0.242 nan 8.370 nan 0.000 0.517 445 L N 1.011 122.242 121.223 0.013 0.000 2.013 445 L HA -0.043 4.294 4.340 -0.005 0.000 0.212 445 L C -0.784 176.127 176.870 0.068 0.000 1.073 445 L CA 2.088 56.976 54.840 0.080 0.000 0.753 445 L CB -1.363 40.748 42.059 0.087 0.000 0.890 445 L HN -0.020 nan 8.230 nan 0.000 0.432 446 P HA -0.154 nan 4.420 nan 0.000 0.217 446 P C 1.348 178.645 177.300 -0.006 0.000 1.150 446 P CA 1.618 64.703 63.100 -0.025 0.000 0.832 446 P CB -0.034 31.524 31.700 -0.237 0.000 0.787 447 K N -0.345 120.048 120.400 -0.012 0.000 2.057 447 K HA -0.099 4.218 4.320 -0.005 0.000 0.207 447 K C 2.269 178.894 176.600 0.042 0.000 1.049 447 K CA 1.263 57.553 56.287 0.005 0.000 0.931 447 K CB -0.265 32.230 32.500 -0.009 0.000 0.714 447 K HN 0.056 nan 8.250 nan 0.000 0.440 448 R N 0.781 121.319 120.500 0.063 0.000 2.073 448 R HA -0.092 4.245 4.340 -0.005 0.000 0.234 448 R C 2.381 178.824 176.300 0.239 0.000 1.134 448 R CA 1.258 57.424 56.100 0.110 0.000 0.952 448 R CB -0.463 29.919 30.300 0.137 0.000 0.850 448 R HN 0.137 nan 8.270 nan 0.000 0.433 449 L N 0.129 121.439 121.223 0.144 0.000 2.083 449 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 449 L C 2.566 179.451 176.870 0.026 0.000 1.083 449 L CA 1.238 56.049 54.840 -0.049 0.000 0.752 449 L CB -0.486 41.411 42.059 -0.270 0.000 0.899 449 L HN 0.260 nan 8.230 nan 0.000 0.433 450 A N -0.425 122.414 122.820 0.032 0.000 2.121 450 A HA -0.146 4.171 4.320 -0.005 0.000 0.218 450 A C 2.383 180.050 177.584 0.139 0.000 1.154 450 A CA 1.494 53.562 52.037 0.053 0.000 0.679 450 A CB -0.489 18.527 19.000 0.026 0.000 0.795 450 A HN 0.511 nan 8.150 nan 0.000 0.458 451 S N -0.626 115.190 115.700 0.192 0.000 2.603 451 S HA 0.135 4.602 4.470 -0.005 0.000 0.220 451 S C 0.872 175.667 174.600 0.324 0.000 0.967 451 S CA -0.453 57.892 58.200 0.241 0.000 0.920 451 S CB -0.164 63.183 63.200 0.245 0.000 0.773 451 S HN 0.552 nan 8.310 nan 0.000 0.529 452 R N 1.537 122.257 120.500 0.368 0.000 2.707 452 R HA 0.341 4.678 4.340 -0.005 0.000 0.270 452 R C 0.099 176.504 176.300 0.175 0.000 1.083 452 R CA -0.277 56.007 56.100 0.308 0.000 1.182 452 R CB 0.441 31.003 30.300 0.437 0.000 1.084 452 R HN 0.241 nan 8.270 nan 0.000 0.528 453 K N 1.316 121.691 120.400 -0.042 0.000 2.183 453 K HA 0.134 4.451 4.320 -0.005 0.000 0.274 453 K C -0.750 175.542 176.600 -0.513 0.000 1.009 453 K CA -0.507 55.679 56.287 -0.168 0.000 0.888 453 K CB 1.260 33.664 32.500 -0.160 0.000 1.078 453 K HN 0.565 nan 8.250 nan 0.000 0.459 454 C N 4.753 123.722 119.300 -0.552 0.000 2.514 454 C HA 0.452 4.909 4.460 -0.005 0.000 0.392 454 C C -0.260 174.521 174.990 -0.349 0.000 1.294 454 C CA -0.449 58.080 59.018 -0.815 0.000 1.957 454 C CB -0.319 27.194 27.740 -0.378 0.000 2.541 454 C HN 0.539 nan 8.230 nan 0.000 0.569 455 V N 7.068 126.832 119.914 -0.250 0.000 2.513 455 V HA 0.468 4.585 4.120 -0.005 0.000 0.299 455 V C 0.453 176.536 176.094 -0.018 0.000 1.035 455 V CA -0.334 61.948 62.300 -0.031 0.000 0.889 455 V CB 2.095 34.037 31.823 0.199 0.000 0.988 455 V HN 1.067 nan 8.190 nan 0.000 0.440 456 S N 4.864 120.556 115.700 -0.014 0.000 2.573 456 S HA 0.160 4.627 4.470 -0.005 0.000 0.277 456 S C -1.720 172.838 174.600 -0.070 0.000 1.346 456 S CA -0.513 57.667 58.200 -0.033 0.000 1.034 456 S CB 0.713 63.898 63.200 -0.024 0.000 0.879 456 S HN 0.582 nan 8.310 nan 0.000 0.528 457 P HA -0.070 nan 4.420 nan 0.000 0.218 457 P C 1.058 178.050 177.300 -0.514 0.000 1.148 457 P CA 1.203 64.114 63.100 -0.315 0.000 0.822 457 P CB 0.016 31.443 31.700 -0.454 0.000 0.784 458 E N -0.296 119.660 120.200 -0.406 0.000 2.051 458 E HA -0.206 4.141 4.350 -0.005 0.000 0.192 458 E C 2.081 178.604 176.600 -0.130 0.000 0.991 458 E CA 1.236 57.492 56.400 -0.240 0.000 0.799 458 E CB -0.693 28.987 29.700 -0.034 0.000 0.748 458 E HN 0.395 nan 8.360 nan 0.000 0.449 459 E N -0.391 119.768 120.200 -0.068 0.000 2.106 459 E HA -0.183 4.164 4.350 -0.005 0.000 0.192 459 E C 1.848 178.420 176.600 -0.047 0.000 0.984 459 E CA 0.700 57.086 56.400 -0.023 0.000 0.806 459 E CB -0.158 29.556 29.700 0.024 0.000 0.750 459 E HN 0.287 nan 8.360 nan 0.000 0.458 460 F N 1.501 121.300 119.950 -0.251 0.000 2.095 460 F HA -0.203 4.321 4.527 -0.005 0.000 0.298 460 F C 2.130 177.703 175.800 -0.378 0.000 1.104 460 F CA 2.086 59.784 58.000 -0.503 0.000 1.232 460 F CB -0.782 37.837 39.000 -0.635 0.000 0.987 460 F HN -0.068 nan 8.300 nan 0.000 0.475 461 T N 0.344 114.568 114.554 -0.550 0.000 2.746 461 T HA -0.168 4.179 4.350 -0.005 0.000 0.267 461 T C 2.143 176.663 174.700 -0.300 0.000 1.039 461 T CA 1.983 63.782 62.100 -0.501 0.000 1.142 461 T CB -0.859 67.887 68.868 -0.203 0.000 0.866 461 T HN 0.574 nan 8.240 nan 0.000 0.444 462 E N 1.115 121.209 120.200 -0.176 0.000 2.085 462 E HA -0.096 4.251 4.350 -0.005 0.000 0.194 462 E C 2.026 178.580 176.600 -0.076 0.000 0.994 462 E CA 1.361 57.713 56.400 -0.081 0.000 0.801 462 E CB -0.985 28.697 29.700 -0.030 0.000 0.743 462 E HN 0.678 nan 8.360 nan 0.000 0.453 463 I N -0.150 120.351 120.570 -0.115 0.000 2.315 463 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 463 I C 2.758 178.826 176.117 -0.081 0.000 1.117 463 I CA 1.189 62.464 61.300 -0.041 0.000 1.404 463 I CB -0.201 37.844 38.000 0.075 0.000 1.071 463 I HN 0.252 nan 8.210 nan 0.000 0.419 464 M N 0.303 119.736 119.600 -0.278 0.000 2.117 464 M HA -0.181 4.296 4.480 -0.005 0.000 0.262 464 M C 1.999 178.274 176.300 -0.043 0.000 1.065 464 M CA 1.694 56.873 55.300 -0.202 0.000 1.114 464 M CB -1.532 30.817 32.600 -0.418 0.000 1.361 464 M HN 0.261 nan 8.290 nan 0.000 0.408 465 N N 0.422 119.089 118.700 -0.054 0.000 2.166 465 N HA -0.191 4.546 4.740 -0.005 0.000 0.186 465 N C 1.687 177.231 175.510 0.057 0.000 1.019 465 N CA 1.077 54.135 53.050 0.014 0.000 0.856 465 N CB -0.488 37.998 38.487 -0.001 0.000 0.993 465 N HN 0.524 nan 8.380 nan 0.000 0.426 466 Q N 0.859 120.708 119.800 0.082 0.000 2.124 466 Q HA -0.041 4.296 4.340 -0.005 0.000 0.202 466 Q C 1.846 178.001 176.000 0.258 0.000 0.977 466 Q CA 1.046 56.971 55.803 0.203 0.000 0.850 466 Q CB 0.127 28.983 28.738 0.197 0.000 0.901 466 Q HN 0.312 nan 8.270 nan 0.000 0.429 467 R N 0.171 120.762 120.500 0.151 0.000 2.091 467 R HA -0.169 4.168 4.340 -0.005 0.000 0.238 467 R C 2.148 178.539 176.300 0.152 0.000 1.136 467 R CA 1.770 57.954 56.100 0.139 0.000 0.959 467 R CB -0.172 30.180 30.300 0.086 0.000 0.856 467 R HN 0.433 nan 8.270 nan 0.000 0.437 468 E N 0.667 120.933 120.200 0.110 0.000 2.072 468 E HA -0.213 4.134 4.350 -0.005 0.000 0.191 468 E C 2.151 178.791 176.600 0.066 0.000 0.985 468 E CA 1.072 57.521 56.400 0.082 0.000 0.801 468 E CB -0.019 29.713 29.700 0.053 0.000 0.750 468 E HN 0.420 nan 8.360 nan 0.000 0.452 469 Q N -0.381 119.434 119.800 0.026 0.000 2.124 469 Q HA -0.120 4.217 4.340 -0.005 0.000 0.202 469 Q C 1.529 177.379 176.000 -0.251 0.000 0.977 469 Q CA 1.168 56.889 55.803 -0.138 0.000 0.850 469 Q CB -0.013 28.589 28.738 -0.228 0.000 0.901 469 Q HN 0.258 nan 8.270 nan 0.000 0.429 470 F N -1.682 118.227 119.950 -0.069 0.000 2.749 470 F HA 0.019 4.543 4.527 -0.005 0.000 0.300 470 F C 1.588 177.380 175.800 -0.013 0.000 1.103 470 F CA -0.293 57.603 58.000 -0.173 0.000 1.342 470 F CB 0.072 38.952 39.000 -0.201 0.000 1.098 470 F HN 0.063 nan 8.300 nan 0.000 0.586 471 Y N 0.890 121.243 120.300 0.089 0.000 2.102 471 Y HA -0.387 4.160 4.550 -0.005 0.000 0.280 471 Y C 2.745 178.723 175.900 0.129 0.000 1.178 471 Y CA 2.490 60.647 58.100 0.095 0.000 1.146 471 Y CB -0.948 37.521 38.460 0.015 0.000 0.968 471 Y HN 0.307 nan 8.280 nan 0.000 0.504 472 H N -2.017 117.271 119.070 0.362 0.000 2.652 472 H HA 0.376 4.929 4.556 -0.005 0.000 0.274 472 H C 1.198 176.611 175.328 0.142 0.000 1.021 472 H CA 0.344 56.571 56.048 0.297 0.000 1.187 472 H CB -0.406 29.451 29.762 0.159 0.000 1.505 472 H HN -0.011 nan 8.280 nan 0.000 0.530 473 K N 0.646 121.074 120.400 0.048 0.000 2.414 473 K HA 0.436 4.753 4.320 -0.005 0.000 0.272 473 K C 0.440 177.092 176.600 0.087 0.000 0.993 473 K CA 0.522 56.763 56.287 -0.077 0.000 0.964 473 K CB 0.725 32.938 32.500 -0.480 0.000 0.925 473 K HN 0.889 nan 8.250 nan 0.000 0.487 474 V N -0.746 119.202 119.914 0.057 0.000 3.155 474 V HA 0.596 4.713 4.120 -0.005 0.000 0.313 474 V C 0.352 176.581 176.094 0.226 0.000 1.162 474 V CA -1.135 61.206 62.300 0.068 0.000 1.048 474 V CB 1.781 33.505 31.823 -0.165 0.000 1.092 474 V HN 0.939 nan 8.190 nan 0.000 0.447 475 N N 0.951 119.726 118.700 0.127 0.000 2.696 475 N HA -0.193 4.544 4.740 -0.005 0.000 0.256 475 N C -0.908 174.741 175.510 0.232 0.000 1.031 475 N CA 1.406 54.520 53.050 0.108 0.000 0.730 475 N CB -0.899 37.632 38.487 0.072 0.000 0.894 475 N HN 1.202 nan 8.380 nan 0.000 0.544 476 F N -2.019 117.939 119.950 0.013 0.000 2.686 476 F HA 0.671 5.195 4.527 -0.005 0.000 0.311 476 F C -0.778 175.033 175.800 0.019 0.000 1.128 476 F CA -0.997 57.032 58.000 0.048 0.000 0.946 476 F CB 0.887 39.969 39.000 0.137 0.000 1.336 476 F HN -0.104 nan 8.300 nan 0.000 0.457 477 S N 2.608 118.291 115.700 -0.029 0.000 2.433 477 S HA 0.524 4.990 4.470 -0.005 0.000 0.310 477 S C -2.784 171.815 174.600 -0.002 0.000 1.097 477 S CA -1.210 56.899 58.200 -0.151 0.000 1.103 477 S CB 1.165 64.342 63.200 -0.040 0.000 0.992 477 S HN 0.401 nan 8.310 nan 0.000 0.469 478 P HA 0.139 nan 4.420 nan 0.000 0.263 478 P C -2.249 175.012 177.300 -0.066 0.000 1.195 478 P CA -0.779 62.298 63.100 -0.039 0.000 0.762 478 P CB -0.313 31.355 31.700 -0.054 0.000 0.799 479 P HA 0.350 nan 4.420 nan 0.000 0.272 479 P C -0.130 177.124 177.300 -0.077 0.000 1.230 479 P CA 0.179 63.235 63.100 -0.073 0.000 0.788 479 P CB 0.782 32.442 31.700 -0.068 0.000 0.949 480 G N 0.262 109.024 108.800 -0.063 0.000 2.521 480 G HA2 0.055 4.012 3.960 -0.005 0.000 0.589 480 G HA3 0.055 4.012 3.960 -0.005 0.000 0.589 480 G C -1.600 173.234 174.900 -0.109 0.000 1.501 480 G CA -0.843 44.211 45.100 -0.077 0.000 0.887 480 G HN 0.639 nan 8.290 nan 0.000 0.654 481 D N 1.311 121.648 120.400 -0.104 0.000 2.339 481 D HA 0.430 5.067 4.640 -0.005 0.000 0.256 481 D C 2.060 178.251 176.300 -0.181 0.000 1.214 481 D CA 0.602 54.529 54.000 -0.121 0.000 0.877 481 D CB 1.137 41.885 40.800 -0.087 0.000 1.111 481 D HN 0.676 nan 8.370 nan 0.000 0.478 482 T N 0.779 115.181 114.554 -0.253 0.000 2.977 482 T HA -0.164 4.183 4.350 -0.005 0.000 0.271 482 T C 1.368 175.935 174.700 -0.221 0.000 1.105 482 T CA 0.862 62.743 62.100 -0.365 0.000 1.116 482 T CB -0.296 68.264 68.868 -0.513 0.000 0.878 482 T HN 0.447 nan 8.240 nan 0.000 0.509 483 N N 0.831 119.441 118.700 -0.150 0.000 2.453 483 N HA -0.008 4.729 4.740 -0.005 0.000 0.183 483 N C 1.189 176.634 175.510 -0.109 0.000 1.041 483 N CA 0.792 53.780 53.050 -0.103 0.000 0.900 483 N CB -0.077 38.366 38.487 -0.074 0.000 0.961 483 N HN 0.401 nan 8.380 nan 0.000 0.443 484 S N 0.484 116.101 115.700 -0.137 0.000 2.593 484 S HA 0.164 4.631 4.470 -0.005 0.000 0.217 484 S C 0.620 175.091 174.600 -0.215 0.000 0.966 484 S CA 0.122 58.226 58.200 -0.160 0.000 0.914 484 S CB 0.272 63.386 63.200 -0.144 0.000 0.776 484 S HN 0.188 nan 8.310 nan 0.000 0.523 485 L N 1.268 122.383 121.223 -0.180 0.000 2.360 485 L HA 0.459 4.796 4.340 -0.005 0.000 0.271 485 L C -0.229 176.587 176.870 -0.089 0.000 1.057 485 L CA -0.916 53.833 54.840 -0.151 0.000 0.803 485 L CB 0.423 42.434 42.059 -0.080 0.000 1.207 485 L HN 0.075 nan 8.230 nan 0.000 0.445 486 F N 1.749 121.732 119.950 0.055 0.000 2.553 486 F HA 0.154 4.678 4.527 -0.005 0.000 0.356 486 F C -1.670 174.145 175.800 0.024 0.000 1.142 486 F CA -1.814 56.215 58.000 0.048 0.000 1.322 486 F CB -0.481 38.569 39.000 0.084 0.000 1.126 486 F HN 0.200 nan 8.300 nan 0.000 0.599 487 P HA 0.131 nan 4.420 nan 0.000 0.264 487 P C 0.586 177.928 177.300 0.068 0.000 1.183 487 P CA 1.318 64.475 63.100 0.095 0.000 0.763 487 P CB 0.434 32.173 31.700 0.065 0.000 0.807 488 G N 1.441 110.240 108.800 -0.001 0.000 2.176 488 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.253 488 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.253 488 G C 0.223 175.084 174.900 -0.065 0.000 0.979 488 G CA 0.048 45.116 45.100 -0.053 0.000 0.641 488 G HN 0.588 nan 8.290 nan 0.000 0.530 489 T N 0.944 115.501 114.554 0.006 0.000 2.794 489 T HA 0.408 4.755 4.350 -0.005 0.000 0.296 489 T C 0.236 174.958 174.700 0.037 0.000 0.949 489 T CA -0.055 62.062 62.100 0.027 0.000 1.101 489 T CB 0.665 69.613 68.868 0.135 0.000 0.905 489 T HN 0.292 nan 8.240 nan 0.000 0.516 490 W N 3.672 124.955 121.300 -0.028 0.000 2.202 490 W HA 0.473 5.130 4.660 -0.005 0.000 0.332 490 W C 0.037 176.626 176.519 0.116 0.000 1.263 490 W CA -0.259 57.077 57.345 -0.015 0.000 1.223 490 W CB 0.356 29.741 29.460 -0.124 0.000 1.128 490 W HN 0.709 nan 8.180 nan 0.000 0.573 491 Y N 0.662 121.153 120.300 0.319 0.000 2.625 491 Y HA 0.611 5.157 4.550 -0.005 0.000 0.338 491 Y C -1.319 174.767 175.900 0.310 0.000 1.123 491 Y CA -2.183 56.065 58.100 0.247 0.000 1.046 491 Y CB 0.345 38.865 38.460 0.099 0.000 1.299 491 Y HN 0.214 nan 8.280 nan 0.000 0.464 492 L N 2.894 124.312 121.223 0.326 0.000 2.385 492 L HA 0.300 4.637 4.340 -0.005 0.000 0.281 492 L C 0.943 177.794 176.870 -0.030 0.000 1.106 492 L CA 0.644 55.469 54.840 -0.026 0.000 0.856 492 L CB 0.539 42.581 42.059 -0.030 0.000 1.186 492 L HN 1.001 nan 8.230 nan 0.000 0.453 493 E N 4.386 124.459 120.200 -0.212 0.000 2.140 493 E HA 0.048 4.394 4.350 -0.005 0.000 0.191 493 E C 0.193 176.685 176.600 -0.180 0.000 0.973 493 E CA 0.102 56.442 56.400 -0.101 0.000 0.829 493 E CB 0.455 30.060 29.700 -0.158 0.000 0.781 493 E HN 0.665 nan 8.360 nan 0.000 0.466 494 R N -0.537 119.779 120.500 -0.307 0.000 2.604 494 R HA 0.276 4.613 4.340 -0.005 0.000 0.261 494 R C -2.142 173.914 176.300 -0.407 0.000 1.080 494 R CA -0.513 55.376 56.100 -0.351 0.000 0.917 494 R CB 1.840 32.010 30.300 -0.216 0.000 1.252 494 R HN -0.070 nan 8.270 nan 0.000 0.456 495 V N 4.400 124.008 119.914 -0.509 0.000 2.347 495 V HA 0.271 4.388 4.120 -0.005 0.000 0.280 495 V C -0.141 175.845 176.094 -0.181 0.000 1.021 495 V CA -0.658 61.450 62.300 -0.320 0.000 0.847 495 V CB 1.163 32.798 31.823 -0.313 0.000 0.990 495 V HN 0.897 nan 8.190 nan 0.000 0.444 496 D N 4.262 124.604 120.400 -0.098 0.000 2.447 496 D HA 0.330 4.967 4.640 -0.005 0.000 0.265 496 D C 1.265 177.555 176.300 -0.016 0.000 1.250 496 D CA 0.154 54.125 54.000 -0.049 0.000 1.046 496 D CB 0.797 41.575 40.800 -0.036 0.000 1.095 496 D HN 0.421 nan 8.370 nan 0.000 0.555 497 E N -1.080 119.120 120.200 0.000 0.000 2.265 497 E HA -0.173 4.174 4.350 -0.005 0.000 0.196 497 E C 1.703 178.319 176.600 0.026 0.000 0.996 497 E CA 1.383 57.789 56.400 0.011 0.000 0.832 497 E CB -0.825 28.883 29.700 0.015 0.000 0.756 497 E HN 0.527 nan 8.360 nan 0.000 0.491 498 Q N -1.692 118.132 119.800 0.041 0.000 2.222 498 Q HA 0.321 4.658 4.340 -0.005 0.000 0.206 498 Q C -0.123 175.971 176.000 0.157 0.000 0.877 498 Q CA 0.318 56.167 55.803 0.078 0.000 0.958 498 Q CB -0.230 28.540 28.738 0.054 0.000 1.075 498 Q HN 0.855 nan 8.270 nan 0.000 0.483 499 H N -1.394 117.697 119.070 0.034 0.000 3.080 499 H HA -0.190 4.363 4.556 -0.005 0.000 0.254 499 H C -0.625 174.713 175.328 0.018 0.000 1.179 499 H CA 0.122 56.196 56.048 0.044 0.000 1.144 499 H CB -0.308 29.489 29.762 0.059 0.000 1.261 499 H HN 0.197 nan 8.280 nan 0.000 0.333 500 R N 1.319 121.887 120.500 0.114 0.000 2.340 500 R HA 0.357 4.694 4.340 -0.005 0.000 0.300 500 R C 0.053 176.342 176.300 -0.019 0.000 1.069 500 R CA -0.377 55.753 56.100 0.051 0.000 0.984 500 R CB 0.888 31.202 30.300 0.023 0.000 1.003 500 R HN 0.178 nan 8.270 nan 0.000 0.459 501 R N 1.053 121.529 120.500 -0.040 0.000 2.312 501 R HA 0.175 4.512 4.340 -0.005 0.000 0.311 501 R C -0.318 175.778 176.300 -0.340 0.000 1.004 501 R CA -0.565 55.401 56.100 -0.222 0.000 0.902 501 R CB 1.625 31.808 30.300 -0.195 0.000 1.073 501 R HN 0.160 nan 8.270 nan 0.000 0.457 502 K N 3.640 123.753 120.400 -0.479 0.000 2.244 502 K HA 0.365 4.682 4.320 -0.005 0.000 0.260 502 K C -1.577 174.675 176.600 -0.581 0.000 0.951 502 K CA -0.614 55.456 56.287 -0.361 0.000 0.826 502 K CB 0.864 33.247 32.500 -0.196 0.000 1.108 502 K HN 0.495 nan 8.250 nan 0.000 0.433 503 Y N 0.889 121.169 120.300 -0.034 0.000 2.487 503 Y HA 0.746 5.293 4.550 -0.005 0.000 0.337 503 Y C 0.609 176.509 175.900 -0.000 0.000 1.076 503 Y CA -0.519 57.572 58.100 -0.014 0.000 1.115 503 Y CB 2.550 41.058 38.460 0.080 0.000 1.235 503 Y HN 0.867 nan 8.280 nan 0.000 0.468 504 A N 2.316 125.020 122.820 -0.194 0.000 2.485 504 A HA 0.881 5.198 4.320 -0.005 0.000 0.292 504 A C -1.373 175.763 177.584 -0.748 0.000 1.147 504 A CA -1.036 50.731 52.037 -0.449 0.000 0.750 504 A CB 2.069 20.727 19.000 -0.570 0.000 1.331 504 A HN 0.752 nan 8.150 nan 0.000 0.419 505 R N 0.817 120.861 120.500 -0.760 0.000 2.561 505 R HA 0.394 4.731 4.340 -0.005 0.000 0.297 505 R C -0.621 175.519 176.300 -0.268 0.000 0.969 505 R CA -0.660 54.946 56.100 -0.824 0.000 0.879 505 R CB 1.400 30.720 30.300 -1.633 0.000 1.178 505 R HN 0.848 nan 8.270 nan 0.000 0.445 506 R N 4.751 125.232 120.500 -0.033 0.000 2.489 506 R HA 0.174 4.511 4.340 -0.005 0.000 0.287 506 R C -2.162 174.084 176.300 -0.090 0.000 1.053 506 R CA -1.329 54.772 56.100 0.002 0.000 1.036 506 R CB 0.623 30.936 30.300 0.022 0.000 0.966 506 R HN 0.390 nan 8.270 nan 0.000 0.432 507 P HA -0.028 nan 4.420 nan 0.000 0.267 507 P C -0.736 176.531 177.300 -0.055 0.000 1.200 507 P CA 0.161 63.215 63.100 -0.076 0.000 0.772 507 P CB 0.616 32.287 31.700 -0.048 0.000 0.855 508 V N 0.000 119.879 119.914 -0.058 0.000 2.409 508 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 508 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 508 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 508 V HN 0.000 nan 8.190 nan 0.000 0.556