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 1qmg_1_A DATA FIRST_RESID 82 DATA SEQUENCE SATTFDFDSS VFKKEKVTLS GHDEYIVRGG RNLFPLLPDA FKGIKQIGVI DATA SEQUENCE GWGSQAPAQA QNLKDSLTEA KSDVVVKIGL RKGSNSFAEA RAAGFSEENG DATA SEQUENCE TLGDMWETIS GSDLVLLLIS DSAQADNYEK VFSHMKPNSI LGLSHGFLLG DATA SEQUENCE HLQSLGQDFP KNISVIAVCP KGMGPSVRRL YVQGKEVNGA GINSSFAVHQ DATA SEQUENCE DVDGRATDVA LGWSIALGSP FTFATTLEQE YKSDIFGERG ILLGAVHGIV DATA SEQUENCE ECLFRRYTES GMSEDLAYKN TVECITGVIS KTISTKGMLA LYNSLSEEGK DATA SEQUENCE KDFQAAYSAS YYPSMDILYE CYEDVASGSE IRSVVLAGRR FYEKEGLPAF DATA SEQUENCE PMGKIDQTRM WKVGEKVRSV RPAGDLGPLY PFTAGVYVAL MMAQIEILRK DATA SEQUENCE KGHSYSEIIN ESVIEAVDSL NPFMHARGVS FMVDNCSTTA RLGSRKWAPR DATA SEQUENCE FDYILSQQAL VAVDNGAPIN QDLISNFLSD PVHEAIGVCA QLRPSVDISV DATA SEQUENCE TADADFVRPE LRQA 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.580 174.600 -0.034 0.000 1.055 82 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 82 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 83 A N 0.407 123.206 122.820 -0.036 0.000 2.330 83 A HA 0.759 5.091 4.320 0.020 0.000 0.327 83 A C 0.587 177.972 177.584 -0.331 0.000 1.155 83 A CA -0.465 51.459 52.037 -0.188 0.000 0.803 83 A CB 0.813 19.683 19.000 -0.217 0.000 1.208 83 A HN 0.697 nan 8.150 nan 0.000 0.477 84 T N 0.407 114.732 114.554 -0.382 0.000 3.033 84 T HA 0.107 4.469 4.350 0.020 0.000 0.248 84 T C 0.995 175.379 174.700 -0.527 0.000 1.040 84 T CA 1.504 63.398 62.100 -0.343 0.000 1.133 84 T CB 0.031 68.761 68.868 -0.231 0.000 0.895 84 T HN 0.709 nan 8.240 nan 0.000 0.465 85 T N 1.043 115.228 114.554 -0.616 0.000 2.945 85 T HA 0.634 4.996 4.350 0.020 0.000 0.286 85 T C -1.797 172.388 174.700 -0.859 0.000 1.025 85 T CA -0.726 61.090 62.100 -0.474 0.000 1.039 85 T CB 0.421 69.220 68.868 -0.114 0.000 1.068 85 T HN 0.035 nan 8.240 nan 0.000 0.497 86 F N 2.596 122.649 119.950 0.172 0.000 2.579 86 F HA 0.402 4.940 4.527 0.018 0.000 0.325 86 F C 0.078 176.049 175.800 0.285 0.000 1.162 86 F CA -1.214 56.885 58.000 0.165 0.000 0.946 86 F CB 1.619 40.671 39.000 0.087 0.000 1.211 86 F HN 0.454 nan 8.300 nan 0.000 0.447 87 D N 2.675 123.274 120.400 0.331 0.000 2.388 87 D HA 0.693 5.345 4.640 0.020 0.000 0.254 87 D C -0.748 175.740 176.300 0.313 0.000 1.111 87 D CA 0.049 54.159 54.000 0.183 0.000 0.993 87 D CB 1.387 42.133 40.800 -0.090 0.000 1.118 87 D HN 0.260 nan 8.370 nan 0.000 0.502 88 F N -1.571 118.445 119.950 0.111 0.000 2.817 88 F HA 0.490 5.037 4.527 0.033 0.000 0.317 88 F C -1.598 174.262 175.800 0.099 0.000 1.168 88 F CA -1.030 57.066 58.000 0.160 0.000 0.911 88 F CB 1.090 40.300 39.000 0.350 0.000 1.337 88 F HN 0.009 nan 8.300 nan 0.000 0.464 89 D N 0.716 121.305 120.400 0.316 0.000 2.619 89 D HA 0.482 5.134 4.640 0.020 0.000 0.241 89 D C -1.502 174.972 176.300 0.290 0.000 1.087 89 D CA -0.416 53.687 54.000 0.171 0.000 0.851 89 D CB 2.230 43.085 40.800 0.092 0.000 1.474 89 D HN 0.612 nan 8.370 nan 0.000 0.478 90 S N -0.311 115.523 115.700 0.224 0.000 2.571 90 S HA 0.301 4.783 4.470 0.020 0.000 0.284 90 S C 0.497 175.162 174.600 0.107 0.000 1.128 90 S CA -0.591 57.740 58.200 0.219 0.000 0.970 90 S CB 1.152 64.553 63.200 0.336 0.000 1.039 90 S HN 0.358 nan 8.310 nan 0.000 0.485 91 S N 3.279 119.011 115.700 0.054 0.000 2.535 91 S HA 0.142 4.624 4.470 0.020 0.000 0.214 91 S C 1.071 175.627 174.600 -0.073 0.000 0.980 91 S CA 0.172 58.372 58.200 -0.000 0.000 0.907 91 S CB 0.180 63.379 63.200 -0.001 0.000 0.790 91 S HN 0.489 nan 8.310 nan 0.000 0.510 92 V N -0.111 119.714 119.914 -0.148 0.000 2.806 92 V HA 0.391 4.523 4.120 0.020 0.000 0.239 92 V C 0.174 175.948 176.094 -0.534 0.000 1.113 92 V CA 0.444 62.488 62.300 -0.428 0.000 1.137 92 V CB -0.330 31.059 31.823 -0.723 0.000 0.865 92 V HN 0.403 nan 8.190 nan 0.000 0.482 93 F N 0.551 120.521 119.950 0.033 0.000 2.440 93 F HA 0.485 5.020 4.527 0.013 0.000 0.328 93 F C 0.357 176.203 175.800 0.076 0.000 1.070 93 F CA -1.085 56.945 58.000 0.050 0.000 1.011 93 F CB 0.808 39.837 39.000 0.050 0.000 1.226 93 F HN -0.197 nan 8.300 nan 0.000 0.491 94 K N 2.795 123.365 120.400 0.282 0.000 2.285 94 K HA 0.184 4.516 4.320 0.020 0.000 0.286 94 K C -0.500 176.232 176.600 0.219 0.000 1.072 94 K CA -0.479 55.922 56.287 0.189 0.000 0.913 94 K CB 0.593 33.177 32.500 0.139 0.000 1.067 94 K HN 0.666 nan 8.250 nan 0.000 0.479 95 K N 3.913 124.428 120.400 0.191 0.000 2.205 95 K HA 0.108 4.440 4.320 0.020 0.000 0.279 95 K C -0.863 175.848 176.600 0.185 0.000 1.027 95 K CA -0.203 56.206 56.287 0.203 0.000 0.932 95 K CB 0.861 33.386 32.500 0.041 0.000 1.032 95 K HN 0.612 nan 8.250 nan 0.000 0.466 96 E N 2.371 122.698 120.200 0.210 0.000 2.312 96 E HA 0.216 4.578 4.350 0.020 0.000 0.267 96 E C -1.315 175.329 176.600 0.073 0.000 0.894 96 E CA -1.012 55.468 56.400 0.133 0.000 0.773 96 E CB 2.210 31.960 29.700 0.084 0.000 1.241 96 E HN 0.355 nan 8.360 nan 0.000 0.432 97 K N 1.805 122.164 120.400 -0.068 0.000 2.138 97 K HA 0.477 4.809 4.320 0.020 0.000 0.263 97 K C -1.036 175.422 176.600 -0.236 0.000 0.965 97 K CA -0.573 55.498 56.287 -0.361 0.000 0.868 97 K CB 1.260 33.516 32.500 -0.406 0.000 1.083 97 K HN 0.368 nan 8.250 nan 0.000 0.443 98 V N -0.073 119.682 119.914 -0.265 0.000 2.709 98 V HA 0.484 4.616 4.120 0.020 0.000 0.308 98 V C -0.684 175.300 176.094 -0.184 0.000 1.062 98 V CA -0.770 61.412 62.300 -0.196 0.000 0.901 98 V CB 1.577 33.276 31.823 -0.206 0.000 1.003 98 V HN 0.724 nan 8.190 nan 0.000 0.425 99 T N 6.354 120.818 114.554 -0.150 0.000 2.756 99 T HA 0.658 5.020 4.350 0.020 0.000 0.290 99 T C -0.333 174.297 174.700 -0.116 0.000 0.985 99 T CA -0.159 61.867 62.100 -0.122 0.000 0.955 99 T CB 0.661 69.458 68.868 -0.118 0.000 0.930 99 T HN 0.627 nan 8.240 nan 0.000 0.451 100 L N 3.058 124.232 121.223 -0.081 0.000 2.294 100 L HA 0.451 4.803 4.340 0.020 0.000 0.283 100 L C 0.860 177.654 176.870 -0.128 0.000 1.015 100 L CA -0.806 53.948 54.840 -0.144 0.000 0.831 100 L CB 1.464 43.459 42.059 -0.107 0.000 1.217 100 L HN 0.855 nan 8.230 nan 0.000 0.420 101 S N 3.020 118.576 115.700 -0.239 0.000 3.631 101 S HA -0.205 4.277 4.470 0.020 0.000 0.366 101 S C 1.216 175.709 174.600 -0.178 0.000 0.993 101 S CA 1.147 59.234 58.200 -0.188 0.000 1.167 101 S CB -1.080 61.940 63.200 -0.300 0.000 0.909 101 S HN 1.470 nan 8.310 nan 0.000 0.478 102 G N 0.241 108.916 108.800 -0.209 0.000 2.184 102 G HA2 -0.288 3.684 3.960 0.020 0.000 0.264 102 G HA3 -0.288 3.684 3.960 0.020 0.000 0.264 102 G C -0.286 174.393 174.900 -0.369 0.000 0.975 102 G CA 0.720 45.646 45.100 -0.290 0.000 0.642 102 G HN 1.125 nan 8.290 nan 0.000 0.536 103 H N 1.103 120.150 119.070 -0.039 0.000 2.519 103 H HA 0.524 5.092 4.556 0.019 0.000 0.316 103 H C -0.621 174.675 175.328 -0.053 0.000 1.065 103 H CA -0.791 55.249 56.048 -0.014 0.000 1.264 103 H CB 1.067 30.863 29.762 0.056 0.000 1.413 103 H HN 0.083 nan 8.280 nan 0.000 0.465 104 D N 2.980 123.390 120.400 0.018 0.000 2.351 104 D HA 0.160 4.812 4.640 0.020 0.000 0.251 104 D C -0.049 176.198 176.300 -0.088 0.000 1.137 104 D CA 0.068 54.005 54.000 -0.104 0.000 0.879 104 D CB 0.999 41.724 40.800 -0.125 0.000 1.181 104 D HN 0.601 nan 8.370 nan 0.000 0.448 105 E N 1.053 121.138 120.200 -0.193 0.000 2.292 105 E HA 0.294 4.656 4.350 0.020 0.000 0.272 105 E C -1.023 175.451 176.600 -0.209 0.000 0.881 105 E CA -0.759 55.612 56.400 -0.048 0.000 0.754 105 E CB 1.572 31.317 29.700 0.075 0.000 1.201 105 E HN 0.294 nan 8.360 nan 0.000 0.425 106 Y N 2.311 122.722 120.300 0.186 0.000 2.342 106 Y HA 0.488 5.037 4.550 -0.001 0.000 0.334 106 Y C 0.405 176.577 175.900 0.453 0.000 1.067 106 Y CA -0.658 57.545 58.100 0.172 0.000 1.128 106 Y CB 0.820 39.226 38.460 -0.090 0.000 1.200 106 Y HN 0.396 nan 8.280 nan 0.000 0.464 107 I N -1.047 119.826 120.570 0.504 0.000 3.264 107 I HA 0.882 5.064 4.170 0.020 0.000 0.315 107 I C -1.658 174.763 176.117 0.507 0.000 1.154 107 I CA -1.364 60.291 61.300 0.591 0.000 0.962 107 I CB 2.374 40.632 38.000 0.431 0.000 1.265 107 I HN 0.201 nan 8.210 nan 0.000 0.463 108 V N 2.576 122.747 119.914 0.428 0.000 2.443 108 V HA 0.494 4.626 4.120 0.020 0.000 0.293 108 V C -0.069 176.146 176.094 0.201 0.000 1.021 108 V CA -0.544 61.915 62.300 0.266 0.000 0.848 108 V CB 1.532 33.433 31.823 0.130 0.000 0.998 108 V HN 0.665 nan 8.190 nan 0.000 0.424 109 R N 2.462 123.062 120.500 0.168 0.000 2.490 109 R HA 0.528 4.880 4.340 0.020 0.000 0.280 109 R C 0.714 177.064 176.300 0.083 0.000 1.077 109 R CA 0.011 56.199 56.100 0.146 0.000 1.065 109 R CB 1.201 31.566 30.300 0.108 0.000 1.003 109 R HN 0.863 nan 8.270 nan 0.000 0.470 110 G N -0.290 108.557 108.800 0.079 0.000 2.532 110 G HA2 0.607 4.579 3.960 0.020 0.000 0.291 110 G HA3 0.607 4.579 3.960 0.020 0.000 0.291 110 G C -0.454 174.451 174.900 0.008 0.000 1.349 110 G CA -0.261 44.861 45.100 0.036 0.000 1.038 110 G HN 0.745 nan 8.290 nan 0.000 0.518 111 G N -1.938 106.833 108.800 -0.048 0.000 2.301 111 G HA2 0.140 4.112 3.960 0.020 0.000 0.290 111 G HA3 0.140 4.112 3.960 0.020 0.000 0.290 111 G C 0.267 174.908 174.900 -0.430 0.000 1.669 111 G CA -0.503 44.503 45.100 -0.156 0.000 0.945 111 G HN 0.590 nan 8.290 nan 0.000 0.710 112 R N 0.695 120.818 120.500 -0.628 0.000 2.152 112 R HA -0.109 4.243 4.340 0.020 0.000 0.232 112 R C 2.464 178.297 176.300 -0.779 0.000 1.117 112 R CA 1.398 56.741 56.100 -1.262 0.000 0.981 112 R CB -0.069 29.810 30.300 -0.703 0.000 0.870 112 R HN 0.687 nan 8.270 nan 0.000 0.451 113 N N 1.221 119.707 118.700 -0.356 0.000 2.443 113 N HA -0.165 4.587 4.740 0.020 0.000 0.184 113 N C 1.358 176.825 175.510 -0.071 0.000 1.037 113 N CA 1.054 54.010 53.050 -0.157 0.000 0.896 113 N CB -0.109 38.327 38.487 -0.086 0.000 0.959 113 N HN 0.309 nan 8.380 nan 0.000 0.442 114 L N -0.886 120.289 121.223 -0.078 0.000 2.529 114 L HA 0.151 4.503 4.340 0.020 0.000 0.223 114 L C 1.471 178.516 176.870 0.292 0.000 1.113 114 L CA -0.119 54.798 54.840 0.127 0.000 0.861 114 L CB -0.348 41.831 42.059 0.200 0.000 1.012 114 L HN -0.150 nan 8.230 nan 0.000 0.461 115 F N 1.064 121.081 119.950 0.112 0.000 2.192 115 F HA -0.111 4.428 4.527 0.020 0.000 0.301 115 F C -0.142 175.705 175.800 0.078 0.000 1.079 115 F CA 0.642 58.706 58.000 0.107 0.000 1.303 115 F CB -2.324 36.738 39.000 0.104 0.000 1.024 115 F HN 0.137 nan 8.300 nan 0.000 0.494 116 P HA -0.108 nan 4.420 nan 0.000 0.225 116 P C 1.669 179.010 177.300 0.069 0.000 1.148 116 P CA 1.149 64.326 63.100 0.128 0.000 0.779 116 P CB -0.106 31.645 31.700 0.085 0.000 0.780 117 L N -2.052 119.214 121.223 0.070 0.000 2.509 117 L HA 0.017 4.369 4.340 0.020 0.000 0.222 117 L C 2.048 178.859 176.870 -0.098 0.000 1.123 117 L CA 0.266 55.066 54.840 -0.068 0.000 0.856 117 L CB -0.601 41.345 42.059 -0.188 0.000 0.985 117 L HN -0.012 nan 8.230 nan 0.000 0.456 118 L N 0.289 121.513 121.223 0.001 0.000 2.042 118 L HA -0.165 4.187 4.340 0.020 0.000 0.210 118 L C -0.118 176.645 176.870 -0.178 0.000 1.076 118 L CA 1.557 56.303 54.840 -0.156 0.000 0.749 118 L CB -1.757 40.259 42.059 -0.071 0.000 0.893 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 P HA -0.159 nan 4.420 nan 0.000 0.215 119 P C 0.914 178.215 177.300 0.001 0.000 1.153 119 P CA 1.389 64.511 63.100 0.036 0.000 0.853 119 P CB 0.006 31.730 31.700 0.040 0.000 0.788 120 D N -0.985 119.375 120.400 -0.067 0.000 2.144 120 D HA -0.092 4.560 4.640 0.020 0.000 0.200 120 D C 1.976 178.221 176.300 -0.092 0.000 0.978 120 D CA 1.408 55.359 54.000 -0.082 0.000 0.833 120 D CB -0.716 40.004 40.800 -0.134 0.000 0.961 120 D HN 0.062 nan 8.370 nan 0.000 0.470 121 A N 0.347 123.057 122.820 -0.183 0.000 1.930 121 A HA -0.117 4.215 4.320 0.020 0.000 0.217 121 A C 1.170 178.768 177.584 0.023 0.000 1.175 121 A CA 0.763 52.709 52.037 -0.152 0.000 0.627 121 A CB -0.530 18.327 19.000 -0.238 0.000 0.815 121 A HN 0.118 nan 8.150 nan 0.000 0.443 122 F N 1.031 121.022 119.950 0.067 0.000 2.777 122 F HA 0.271 4.813 4.527 0.024 0.000 0.291 122 F C 0.428 176.245 175.800 0.028 0.000 1.187 122 F CA -0.931 57.097 58.000 0.047 0.000 1.406 122 F CB -0.342 38.681 39.000 0.039 0.000 0.982 122 F HN -0.095 nan 8.300 nan 0.000 0.509 123 K N 0.165 120.673 120.400 0.180 0.000 2.448 123 K HA 0.315 4.647 4.320 0.020 0.000 0.278 123 K C 1.336 177.996 176.600 0.099 0.000 1.009 123 K CA 0.673 57.026 56.287 0.110 0.000 0.995 123 K CB 0.193 32.732 32.500 0.065 0.000 0.917 123 K HN 0.471 nan 8.250 nan 0.000 0.481 124 G N 2.012 110.854 108.800 0.071 0.000 2.157 124 G HA2 -0.252 3.720 3.960 0.020 0.000 0.248 124 G HA3 -0.252 3.720 3.960 0.020 0.000 0.248 124 G C 0.070 174.991 174.900 0.036 0.000 0.979 124 G CA -0.108 45.021 45.100 0.049 0.000 0.650 124 G HN 0.513 nan 8.290 nan 0.000 0.529 125 I N 0.276 120.873 120.570 0.044 0.000 2.382 125 I HA 0.399 4.581 4.170 0.020 0.000 0.285 125 I C 0.826 176.936 176.117 -0.012 0.000 1.007 125 I CA -0.990 60.305 61.300 -0.009 0.000 1.142 125 I CB 1.656 39.615 38.000 -0.068 0.000 1.289 125 I HN -0.185 nan 8.210 nan 0.000 0.453 126 K N 3.493 123.879 120.400 -0.023 0.000 2.287 126 K HA 0.193 4.525 4.320 0.020 0.000 0.199 126 K C 0.318 176.895 176.600 -0.038 0.000 1.061 126 K CA 0.713 56.991 56.287 -0.015 0.000 0.976 126 K CB 0.416 32.915 32.500 -0.002 0.000 0.898 126 K HN 0.571 nan 8.250 nan 0.000 0.492 127 Q N 0.573 120.337 119.800 -0.061 0.000 2.304 127 Q HA 0.412 4.764 4.340 0.020 0.000 0.270 127 Q C -1.405 174.516 176.000 -0.132 0.000 1.035 127 Q CA -0.306 55.451 55.803 -0.076 0.000 0.781 127 Q CB 1.659 30.370 28.738 -0.045 0.000 1.261 127 Q HN 0.010 nan 8.270 nan 0.000 0.444 128 I N 3.014 123.480 120.570 -0.174 0.000 2.330 128 I HA 0.408 4.590 4.170 0.020 0.000 0.289 128 I C 0.362 176.360 176.117 -0.198 0.000 1.001 128 I CA -0.720 60.428 61.300 -0.253 0.000 1.193 128 I CB 1.670 39.452 38.000 -0.364 0.000 1.345 128 I HN 0.720 nan 8.210 nan 0.000 0.461 129 G N 6.281 114.969 108.800 -0.188 0.000 2.356 129 G HA2 0.480 4.452 3.960 0.020 0.000 0.312 129 G HA3 0.480 4.452 3.960 0.020 0.000 0.312 129 G C -0.489 174.292 174.900 -0.199 0.000 1.096 129 G CA -0.269 44.737 45.100 -0.158 0.000 0.950 129 G HN 0.360 nan 8.290 nan 0.000 0.428 130 V N 4.978 124.768 119.914 -0.206 0.000 2.348 130 V HA 0.218 4.350 4.120 0.020 0.000 0.270 130 V C -0.109 175.877 176.094 -0.180 0.000 1.037 130 V CA -0.783 61.387 62.300 -0.216 0.000 0.872 130 V CB 0.921 32.598 31.823 -0.243 0.000 1.002 130 V HN 0.502 nan 8.190 nan 0.000 0.464 131 I N 4.735 125.204 120.570 -0.168 0.000 2.315 131 I HA 0.776 4.958 4.170 0.020 0.000 0.291 131 I C 0.761 176.791 176.117 -0.145 0.000 1.006 131 I CA 0.246 61.441 61.300 -0.176 0.000 1.265 131 I CB 0.306 38.191 38.000 -0.193 0.000 1.387 131 I HN 0.854 nan 8.210 nan 0.000 0.475 132 G N 6.252 114.970 108.800 -0.136 0.000 2.612 132 G HA2 -0.121 3.851 3.960 0.020 0.000 0.686 132 G HA3 -0.121 3.851 3.960 0.020 0.000 0.686 132 G C -1.174 173.751 174.900 0.041 0.000 1.274 132 G CA -0.659 44.392 45.100 -0.081 0.000 0.849 132 G HN 0.743 nan 8.290 nan 0.000 0.595 133 W N 2.088 123.269 121.300 -0.197 0.000 1.169 133 W HA 0.473 5.146 4.660 0.021 0.000 0.318 133 W C 0.473 176.914 176.519 -0.131 0.000 0.906 133 W CA 0.070 57.307 57.345 -0.178 0.000 1.379 133 W CB 0.360 29.697 29.460 -0.205 0.000 1.491 133 W HN 1.122 nan 8.180 nan 0.000 0.459 134 G N 1.050 109.734 108.800 -0.193 0.000 3.380 134 G HA2 0.115 4.087 3.960 0.020 0.000 0.188 134 G HA3 0.115 4.087 3.960 0.020 0.000 0.188 134 G C 1.058 175.803 174.900 -0.259 0.000 1.892 134 G CA 0.957 45.956 45.100 -0.168 0.000 0.912 134 G HN 0.158 nan 8.290 nan 0.000 0.609 135 S N -1.549 114.014 115.700 -0.227 0.000 2.502 135 S HA 0.080 4.562 4.470 0.020 0.000 0.228 135 S C 2.004 176.447 174.600 -0.260 0.000 1.061 135 S CA 0.576 58.633 58.200 -0.238 0.000 0.935 135 S CB 0.058 63.136 63.200 -0.204 0.000 0.809 135 S HN 0.298 nan 8.310 nan 0.000 0.510 136 Q N 1.676 121.337 119.800 -0.232 0.000 2.062 136 Q HA 0.281 4.633 4.340 0.020 0.000 0.196 136 Q C 2.612 178.454 176.000 -0.263 0.000 0.967 136 Q CA 1.473 57.155 55.803 -0.202 0.000 0.832 136 Q CB -0.960 27.701 28.738 -0.128 0.000 0.899 136 Q HN 0.640 nan 8.270 nan 0.000 0.442 137 A N 2.029 124.657 122.820 -0.321 0.000 1.892 137 A HA -0.172 4.160 4.320 0.020 0.000 0.218 137 A C -0.449 176.716 177.584 -0.699 0.000 1.188 137 A CA 1.721 53.513 52.037 -0.408 0.000 0.631 137 A CB -1.669 17.131 19.000 -0.334 0.000 0.822 137 A HN 0.267 nan 8.150 nan 0.000 0.447 138 P HA -0.134 nan 4.420 nan 0.000 0.215 138 P C 1.736 178.727 177.300 -0.516 0.000 1.157 138 P CA 2.098 64.404 63.100 -1.322 0.000 0.868 138 P CB -0.136 30.888 31.700 -1.127 0.000 0.788 139 A N -0.464 122.142 122.820 -0.357 0.000 1.872 139 A HA -0.202 4.130 4.320 0.020 0.000 0.214 139 A C 2.293 179.778 177.584 -0.165 0.000 1.187 139 A CA 1.339 53.264 52.037 -0.187 0.000 0.614 139 A CB -1.307 17.604 19.000 -0.148 0.000 0.826 139 A HN 0.140 nan 8.150 nan 0.000 0.442 140 Q N -0.499 119.203 119.800 -0.163 0.000 2.050 140 Q HA -0.142 4.210 4.340 0.020 0.000 0.202 140 Q C 2.465 178.408 176.000 -0.096 0.000 0.980 140 Q CA 1.413 57.167 55.803 -0.082 0.000 0.840 140 Q CB -0.407 28.338 28.738 0.013 0.000 0.898 140 Q HN 0.664 nan 8.270 nan 0.000 0.424 141 A N 1.239 123.966 122.820 -0.155 0.000 1.883 141 A HA -0.268 4.064 4.320 0.020 0.000 0.217 141 A C 2.007 179.690 177.584 0.167 0.000 1.186 141 A CA 1.658 53.626 52.037 -0.117 0.000 0.624 141 A CB -0.550 18.209 19.000 -0.401 0.000 0.822 141 A HN 0.363 nan 8.150 nan 0.000 0.444 142 Q N -0.712 119.199 119.800 0.184 0.000 2.079 142 Q HA -0.161 4.191 4.340 0.020 0.000 0.200 142 Q C 1.947 177.929 176.000 -0.028 0.000 0.974 142 Q CA 1.421 57.356 55.803 0.220 0.000 0.840 142 Q CB -0.231 28.617 28.738 0.183 0.000 0.898 142 Q HN 0.638 nan 8.270 nan 0.000 0.430 143 N N 0.738 119.296 118.700 -0.237 0.000 2.084 143 N HA -0.115 4.637 4.740 0.020 0.000 0.190 143 N C 1.754 177.028 175.510 -0.394 0.000 1.030 143 N CA 0.949 53.598 53.050 -0.669 0.000 0.849 143 N CB -0.291 37.772 38.487 -0.707 0.000 1.012 143 N HN 0.147 nan 8.380 nan 0.000 0.423 144 L N 0.955 122.081 121.223 -0.162 0.000 2.012 144 L HA -0.187 4.165 4.340 0.020 0.000 0.210 144 L C 2.433 179.281 176.870 -0.037 0.000 1.073 144 L CA 1.336 56.137 54.840 -0.065 0.000 0.748 144 L CB -0.342 41.695 42.059 -0.037 0.000 0.891 144 L HN 0.221 nan 8.230 nan 0.000 0.431 145 K N -0.074 120.344 120.400 0.029 0.000 2.026 145 K HA -0.218 4.114 4.320 0.020 0.000 0.208 145 K C 1.697 178.302 176.600 0.008 0.000 1.048 145 K CA 1.927 58.245 56.287 0.051 0.000 0.929 145 K CB -0.034 32.532 32.500 0.111 0.000 0.713 145 K HN 0.219 nan 8.250 nan 0.000 0.439 146 D N 0.174 120.579 120.400 0.009 0.000 2.104 146 D HA -0.115 4.537 4.640 0.020 0.000 0.194 146 D C 2.006 178.324 176.300 0.029 0.000 0.994 146 D CA 1.288 55.336 54.000 0.079 0.000 0.830 146 D CB -0.272 40.674 40.800 0.243 0.000 0.959 146 D HN 0.138 nan 8.370 nan 0.000 0.452 147 S N 0.039 115.658 115.700 -0.136 0.000 2.368 147 S HA -0.047 4.435 4.470 0.020 0.000 0.224 147 S C 2.169 176.591 174.600 -0.297 0.000 1.029 147 S CA 0.472 58.332 58.200 -0.568 0.000 0.988 147 S CB -0.185 62.484 63.200 -0.885 0.000 0.838 147 S HN 0.230 nan 8.310 nan 0.000 0.462 148 L N 0.999 122.160 121.223 -0.104 0.000 2.093 148 L HA -0.106 4.246 4.340 0.020 0.000 0.208 148 L C 2.620 179.504 176.870 0.024 0.000 1.085 148 L CA 1.077 55.922 54.840 0.007 0.000 0.755 148 L CB -1.000 41.093 42.059 0.055 0.000 0.904 148 L HN 0.308 nan 8.230 nan 0.000 0.435 149 T N -0.828 113.736 114.554 0.018 0.000 2.737 149 T HA -0.177 4.185 4.350 0.020 0.000 0.265 149 T C 1.728 176.465 174.700 0.062 0.000 1.038 149 T CA 1.241 63.364 62.100 0.037 0.000 1.144 149 T CB -0.130 68.758 68.868 0.034 0.000 0.866 149 T HN 0.379 nan 8.240 nan 0.000 0.434 150 E N 1.052 121.303 120.200 0.084 0.000 2.110 150 E HA -0.051 4.311 4.350 0.020 0.000 0.193 150 E C 2.307 178.999 176.600 0.154 0.000 0.988 150 E CA 0.949 57.441 56.400 0.152 0.000 0.804 150 E CB -0.148 29.730 29.700 0.297 0.000 0.745 150 E HN 0.459 nan 8.360 nan 0.000 0.458 151 A N 0.818 123.714 122.820 0.127 0.000 2.206 151 A HA -0.074 4.258 4.320 0.020 0.000 0.211 151 A C 0.572 178.209 177.584 0.089 0.000 1.158 151 A CA 0.369 52.482 52.037 0.127 0.000 0.761 151 A CB -0.211 18.856 19.000 0.113 0.000 0.801 151 A HN 0.178 nan 8.150 nan 0.000 0.473 152 K N -0.180 120.264 120.400 0.075 0.000 3.117 152 K HA -0.137 4.195 4.320 0.020 0.000 0.269 152 K C 0.164 176.798 176.600 0.056 0.000 1.098 152 K CA 0.641 56.963 56.287 0.059 0.000 0.785 152 K CB -2.175 30.357 32.500 0.054 0.000 1.242 152 K HN 0.485 nan 8.250 nan 0.000 0.491 153 S N 0.142 115.880 115.700 0.064 0.000 2.610 153 S HA 0.184 4.666 4.470 0.020 0.000 0.273 153 S C 0.705 175.340 174.600 0.057 0.000 1.274 153 S CA -0.704 57.539 58.200 0.072 0.000 1.023 153 S CB 0.898 64.162 63.200 0.107 0.000 0.962 153 S HN 0.194 nan 8.310 nan 0.000 0.523 154 D N 1.816 122.248 120.400 0.054 0.000 2.349 154 D HA 0.134 4.786 4.640 0.020 0.000 0.214 154 D C 0.076 176.396 176.300 0.034 0.000 1.063 154 D CA 0.199 54.222 54.000 0.039 0.000 0.847 154 D CB 0.219 41.039 40.800 0.034 0.000 0.933 154 D HN 0.272 nan 8.370 nan 0.000 0.513 155 V N 1.743 121.683 119.914 0.044 0.000 2.599 155 V HA -0.023 4.109 4.120 0.020 0.000 0.300 155 V C 0.641 176.736 176.094 0.002 0.000 1.034 155 V CA -0.076 62.233 62.300 0.015 0.000 1.115 155 V CB 1.533 33.364 31.823 0.013 0.000 0.934 155 V HN -0.154 nan 8.190 nan 0.000 0.485 156 V N 6.216 126.123 119.914 -0.013 0.000 2.407 156 V HA 0.287 4.419 4.120 0.020 0.000 0.278 156 V C 0.056 176.142 176.094 -0.013 0.000 1.037 156 V CA -0.446 61.855 62.300 0.002 0.000 0.900 156 V CB 1.709 33.535 31.823 0.006 0.000 0.983 156 V HN 0.598 nan 8.190 nan 0.000 0.459 157 V N 5.844 125.782 119.914 0.039 0.000 2.318 157 V HA 0.387 4.519 4.120 0.020 0.000 0.271 157 V C 0.110 176.267 176.094 0.105 0.000 1.030 157 V CA -0.558 61.769 62.300 0.045 0.000 0.844 157 V CB 1.111 33.015 31.823 0.135 0.000 1.015 157 V HN 0.849 nan 8.190 nan 0.000 0.460 158 K N 5.445 125.844 120.400 -0.001 0.000 2.244 158 K HA 0.563 4.895 4.320 0.020 0.000 0.260 158 K C -0.930 175.610 176.600 -0.100 0.000 0.951 158 K CA -0.789 55.498 56.287 -0.000 0.000 0.826 158 K CB 1.325 33.822 32.500 -0.005 0.000 1.108 158 K HN 0.429 nan 8.250 nan 0.000 0.433 159 I N 3.187 123.678 120.570 -0.130 0.000 2.395 159 I HA 0.270 4.452 4.170 0.020 0.000 0.289 159 I C 0.717 176.735 176.117 -0.164 0.000 1.023 159 I CA -0.314 60.865 61.300 -0.201 0.000 1.350 159 I CB 0.793 38.620 38.000 -0.288 0.000 1.409 159 I HN 0.752 nan 8.210 nan 0.000 0.507 160 G N 7.160 115.848 108.800 -0.185 0.000 2.478 160 G HA2 0.696 4.668 3.960 0.020 0.000 0.317 160 G HA3 0.696 4.668 3.960 0.020 0.000 0.317 160 G C -0.874 173.859 174.900 -0.279 0.000 1.259 160 G CA -0.423 44.555 45.100 -0.203 0.000 0.933 160 G HN 0.453 nan 8.290 nan 0.000 0.478 161 L N 1.577 122.606 121.223 -0.324 0.000 2.341 161 L HA 0.612 4.964 4.340 0.020 0.000 0.267 161 L C 0.732 177.441 176.870 -0.268 0.000 1.009 161 L CA -1.354 53.247 54.840 -0.399 0.000 0.819 161 L CB 2.416 43.984 42.059 -0.817 0.000 1.323 161 L HN 0.746 nan 8.230 nan 0.000 0.425 162 R N 0.750 121.113 120.500 -0.229 0.000 2.738 162 R HA 0.188 4.540 4.340 0.020 0.000 0.268 162 R C 0.316 176.640 176.300 0.041 0.000 1.062 162 R CA -0.453 55.569 56.100 -0.130 0.000 1.158 162 R CB 0.704 30.953 30.300 -0.085 0.000 1.046 162 R HN 0.525 nan 8.270 nan 0.000 0.493 163 K N 1.019 121.474 120.400 0.092 0.000 2.103 163 K HA -0.116 4.216 4.320 0.020 0.000 0.207 163 K C 1.664 178.352 176.600 0.148 0.000 1.048 163 K CA 1.825 58.197 56.287 0.141 0.000 0.930 163 K CB -0.239 32.327 32.500 0.110 0.000 0.716 163 K HN 0.902 nan 8.250 nan 0.000 0.444 164 G N 0.813 109.679 108.800 0.111 0.000 3.181 164 G HA2 -0.043 3.929 3.960 0.020 0.000 0.219 164 G HA3 -0.043 3.929 3.960 0.020 0.000 0.219 164 G C 0.095 175.066 174.900 0.120 0.000 1.182 164 G CA -0.299 44.863 45.100 0.104 0.000 0.791 164 G HN 0.113 nan 8.290 nan 0.000 0.537 165 S N -0.361 115.428 115.700 0.148 0.000 2.562 165 S HA 0.108 4.590 4.470 0.020 0.000 0.281 165 S C 0.922 175.626 174.600 0.174 0.000 1.333 165 S CA -0.295 57.959 58.200 0.090 0.000 1.052 165 S CB 0.413 63.551 63.200 -0.103 0.000 0.884 165 S HN 0.411 nan 8.310 nan 0.000 0.506 166 N N 2.039 120.794 118.700 0.092 0.000 2.234 166 N HA 0.191 4.943 4.740 0.020 0.000 0.227 166 N C 0.236 175.779 175.510 0.056 0.000 1.151 166 N CA -0.230 52.882 53.050 0.104 0.000 0.865 166 N CB 0.626 39.150 38.487 0.061 0.000 1.066 166 N HN 0.360 nan 8.380 nan 0.000 0.515 167 S N -0.366 115.310 115.700 -0.040 0.000 2.556 167 S HA 0.153 4.635 4.470 0.020 0.000 0.216 167 S C 0.979 175.359 174.600 -0.366 0.000 0.970 167 S CA -0.191 57.902 58.200 -0.179 0.000 0.912 167 S CB -0.078 63.029 63.200 -0.155 0.000 0.790 167 S HN 0.289 nan 8.310 nan 0.000 0.504 168 F N 2.440 122.260 119.950 -0.217 0.000 2.134 168 F HA -0.138 4.402 4.527 0.020 0.000 0.299 168 F C 2.601 178.256 175.800 -0.241 0.000 1.097 168 F CA 1.091 58.948 58.000 -0.239 0.000 1.264 168 F CB -0.643 38.271 39.000 -0.145 0.000 1.001 168 F HN 0.254 nan 8.300 nan 0.000 0.479 169 A N -0.202 122.631 122.820 0.022 0.000 1.902 169 A HA -0.172 4.160 4.320 0.020 0.000 0.217 169 A C 2.210 179.745 177.584 -0.081 0.000 1.181 169 A CA 1.653 53.679 52.037 -0.018 0.000 0.623 169 A CB -0.540 18.465 19.000 0.008 0.000 0.818 169 A HN 0.262 nan 8.150 nan 0.000 0.443 170 E N -0.071 120.040 120.200 -0.147 0.000 2.077 170 E HA -0.128 4.234 4.350 0.020 0.000 0.193 170 E C 2.376 178.782 176.600 -0.324 0.000 0.989 170 E CA 1.221 57.550 56.400 -0.118 0.000 0.800 170 E CB -0.608 29.107 29.700 0.024 0.000 0.746 170 E HN 0.571 nan 8.360 nan 0.000 0.452 171 A N 1.566 123.857 122.820 -0.882 0.000 1.902 171 A HA -0.198 4.134 4.320 0.020 0.000 0.217 171 A C 2.189 179.638 177.584 -0.224 0.000 1.181 171 A CA 1.476 52.883 52.037 -1.051 0.000 0.623 171 A CB -0.449 17.877 19.000 -1.123 0.000 0.818 171 A HN 0.122 nan 8.150 nan 0.000 0.443 172 R N -0.587 119.828 120.500 -0.140 0.000 2.096 172 R HA -0.063 4.289 4.340 0.020 0.000 0.235 172 R C 2.437 178.737 176.300 -0.000 0.000 1.127 172 R CA 1.127 57.210 56.100 -0.028 0.000 0.968 172 R CB -0.472 29.817 30.300 -0.018 0.000 0.861 172 R HN 0.512 nan 8.270 nan 0.000 0.440 173 A N 1.264 124.091 122.820 0.012 0.000 1.972 173 A HA -0.074 4.258 4.320 0.020 0.000 0.219 173 A C 2.209 179.851 177.584 0.097 0.000 1.169 173 A CA 1.624 53.694 52.037 0.055 0.000 0.635 173 A CB -0.392 18.653 19.000 0.076 0.000 0.810 173 A HN 0.383 nan 8.150 nan 0.000 0.446 174 A N -2.020 120.902 122.820 0.170 0.000 2.238 174 A HA 0.410 4.742 4.320 0.020 0.000 0.208 174 A C 1.703 179.307 177.584 0.033 0.000 1.177 174 A CA 1.239 53.437 52.037 0.268 0.000 0.804 174 A CB -0.767 18.634 19.000 0.669 0.000 0.823 174 A HN 1.856 nan 8.150 nan 0.000 0.482 175 G N -2.286 106.467 108.800 -0.078 0.000 2.148 175 G HA2 -0.190 3.782 3.960 0.020 0.000 0.203 175 G HA3 -0.190 3.782 3.960 0.020 0.000 0.203 175 G C -0.177 174.438 174.900 -0.475 0.000 0.993 175 G CA -0.082 44.844 45.100 -0.289 0.000 0.661 175 G HN 0.342 nan 8.290 nan 0.000 0.518 176 F N 2.147 122.082 119.950 -0.025 0.000 2.411 176 F HA 0.711 5.249 4.527 0.019 0.000 0.352 176 F C 0.692 176.452 175.800 -0.067 0.000 1.123 176 F CA -0.164 57.809 58.000 -0.045 0.000 1.044 176 F CB 2.137 41.096 39.000 -0.068 0.000 1.135 176 F HN 0.387 nan 8.300 nan 0.000 0.461 177 S N 0.961 116.716 115.700 0.091 0.000 2.638 177 S HA 0.458 4.940 4.470 0.020 0.000 0.274 177 S C 0.202 174.831 174.600 0.048 0.000 1.157 177 S CA -0.876 57.356 58.200 0.052 0.000 0.826 177 S CB 1.746 64.954 63.200 0.014 0.000 1.139 177 S HN 0.436 nan 8.310 nan 0.000 0.474 178 E N 1.207 121.429 120.200 0.037 0.000 2.150 178 E HA -0.102 4.260 4.350 0.020 0.000 0.193 178 E C 1.786 178.395 176.600 0.016 0.000 0.985 178 E CA 1.623 58.039 56.400 0.027 0.000 0.814 178 E CB -0.268 29.439 29.700 0.012 0.000 0.752 178 E HN 0.886 nan 8.360 nan 0.000 0.466 179 E N 0.487 120.691 120.200 0.008 0.000 2.268 179 E HA -0.161 4.201 4.350 0.020 0.000 0.195 179 E C 0.950 177.552 176.600 0.003 0.000 0.995 179 E CA 1.340 57.741 56.400 0.002 0.000 0.836 179 E CB -0.237 29.461 29.700 -0.004 0.000 0.763 179 E HN 0.300 nan 8.360 nan 0.000 0.491 180 N N -0.090 118.614 118.700 0.006 0.000 2.280 180 N HA 0.153 4.905 4.740 0.020 0.000 0.192 180 N C 0.544 176.065 175.510 0.019 0.000 1.109 180 N CA 0.197 53.250 53.050 0.005 0.000 0.855 180 N CB 1.076 39.559 38.487 -0.008 0.000 0.974 180 N HN 0.313 nan 8.380 nan 0.000 0.482 181 G N 1.289 110.104 108.800 0.026 0.000 2.176 181 G HA2 -0.289 3.683 3.960 0.020 0.000 0.252 181 G HA3 -0.289 3.683 3.960 0.020 0.000 0.252 181 G C 0.632 175.561 174.900 0.048 0.000 1.024 181 G CA 0.907 46.026 45.100 0.031 0.000 0.755 181 G HN 0.449 nan 8.290 nan 0.000 0.507 182 T N -2.933 111.665 114.554 0.073 0.000 3.182 182 T HA 0.632 4.994 4.350 0.020 0.000 0.277 182 T C -0.011 174.771 174.700 0.136 0.000 1.013 182 T CA 0.316 62.494 62.100 0.131 0.000 0.900 182 T CB 0.820 69.816 68.868 0.214 0.000 1.098 182 T HN 1.245 nan 8.240 nan 0.000 0.543 183 L N 0.377 121.649 121.223 0.081 0.000 2.543 183 L HA 0.827 5.179 4.340 0.020 0.000 0.265 183 L C -0.463 176.455 176.870 0.080 0.000 0.945 183 L CA -0.095 54.779 54.840 0.058 0.000 0.869 183 L CB 1.539 43.644 42.059 0.078 0.000 1.294 183 L HN 0.321 nan 8.230 nan 0.000 0.405 184 G N 2.556 111.401 108.800 0.075 0.000 2.570 184 G HA2 0.275 4.247 3.960 0.020 0.000 0.310 184 G HA3 0.275 4.247 3.960 0.020 0.000 0.310 184 G C -1.741 173.225 174.900 0.110 0.000 1.266 184 G CA -0.408 44.761 45.100 0.115 0.000 0.825 184 G HN 0.699 nan 8.290 nan 0.000 0.483 185 D N -0.067 120.385 120.400 0.085 0.000 2.382 185 D HA 0.276 4.928 4.640 0.020 0.000 0.245 185 D C 2.173 178.416 176.300 -0.095 0.000 1.120 185 D CA 0.262 54.287 54.000 0.040 0.000 0.890 185 D CB 0.935 41.782 40.800 0.077 0.000 1.201 185 D HN 0.521 nan 8.370 nan 0.000 0.433 186 M N 1.691 121.125 119.600 -0.276 0.000 2.080 186 M HA -0.087 4.405 4.480 0.020 0.000 0.260 186 M C 1.222 177.232 176.300 -0.482 0.000 1.068 186 M CA 1.198 56.202 55.300 -0.492 0.000 1.109 186 M CB -0.428 31.699 32.600 -0.788 0.000 1.342 186 M HN 0.520 nan 8.290 nan 0.000 0.405 187 W N 1.369 122.600 121.300 -0.115 0.000 2.381 187 W HA -0.036 4.636 4.660 0.020 0.000 0.301 187 W C 2.359 178.868 176.519 -0.016 0.000 1.205 187 W CA 0.979 58.198 57.345 -0.210 0.000 1.285 187 W CB -0.333 28.895 29.460 -0.386 0.000 1.133 187 W HN 0.302 nan 8.180 nan 0.000 0.521 188 E N -0.182 120.134 120.200 0.194 0.000 2.106 188 E HA -0.150 4.212 4.350 0.020 0.000 0.192 188 E C 1.969 178.624 176.600 0.093 0.000 0.984 188 E CA 1.712 58.205 56.400 0.155 0.000 0.806 188 E CB -0.423 29.344 29.700 0.113 0.000 0.750 188 E HN 0.195 nan 8.360 nan 0.000 0.458 189 T N 1.464 116.035 114.554 0.028 0.000 2.737 189 T HA -0.097 4.265 4.350 0.020 0.000 0.265 189 T C 2.009 176.715 174.700 0.009 0.000 1.038 189 T CA 0.773 62.868 62.100 -0.008 0.000 1.144 189 T CB -0.175 68.652 68.868 -0.068 0.000 0.866 189 T HN 0.094 nan 8.240 nan 0.000 0.434 190 I N 1.262 121.845 120.570 0.022 0.000 2.151 190 I HA -0.215 3.967 4.170 0.020 0.000 0.243 190 I C 2.664 178.860 176.117 0.131 0.000 1.080 190 I CA 1.104 62.450 61.300 0.077 0.000 1.339 190 I CB -0.409 37.678 38.000 0.145 0.000 1.039 190 I HN 0.183 nan 8.210 nan 0.000 0.409 191 S N 0.370 116.184 115.700 0.190 0.000 2.400 191 S HA -0.129 4.353 4.470 0.020 0.000 0.232 191 S C 1.798 176.454 174.600 0.092 0.000 1.025 191 S CA 1.410 59.711 58.200 0.168 0.000 0.993 191 S CB -0.418 62.902 63.200 0.200 0.000 0.808 191 S HN 0.676 nan 8.310 nan 0.000 0.478 192 G N 0.377 109.218 108.800 0.068 0.000 3.233 192 G HA2 0.290 4.262 3.960 0.020 0.000 0.234 192 G HA3 0.290 4.262 3.960 0.020 0.000 0.234 192 G C 0.015 174.923 174.900 0.013 0.000 1.137 192 G CA -0.264 44.858 45.100 0.037 0.000 0.763 192 G HN 0.357 nan 8.290 nan 0.000 0.549 193 S N 0.392 116.098 115.700 0.009 0.000 2.578 193 S HA 0.303 4.785 4.470 0.020 0.000 0.283 193 S C 0.222 174.807 174.600 -0.025 0.000 1.195 193 S CA -0.658 57.526 58.200 -0.026 0.000 1.050 193 S CB 1.939 65.109 63.200 -0.050 0.000 1.012 193 S HN 0.194 nan 8.310 nan 0.000 0.511 194 D N 0.430 120.799 120.400 -0.052 0.000 2.301 194 D HA 0.107 4.759 4.640 0.020 0.000 0.206 194 D C -0.056 176.201 176.300 -0.072 0.000 0.979 194 D CA 0.515 54.488 54.000 -0.046 0.000 0.874 194 D CB 0.270 41.043 40.800 -0.045 0.000 0.968 194 D HN 0.209 nan 8.370 nan 0.000 0.510 195 L N 1.187 122.331 121.223 -0.132 0.000 2.406 195 L HA 0.348 4.700 4.340 0.020 0.000 0.272 195 L C -1.396 175.348 176.870 -0.210 0.000 0.980 195 L CA -0.746 53.981 54.840 -0.189 0.000 0.831 195 L CB 2.230 44.104 42.059 -0.309 0.000 1.253 195 L HN -0.365 nan 8.230 nan 0.000 0.406 196 V N 6.451 126.266 119.914 -0.164 0.000 2.384 196 V HA 0.435 4.567 4.120 0.020 0.000 0.287 196 V C -0.094 175.881 176.094 -0.198 0.000 1.020 196 V CA -0.488 61.726 62.300 -0.143 0.000 0.850 196 V CB 1.554 33.359 31.823 -0.030 0.000 0.987 196 V HN 0.594 nan 8.190 nan 0.000 0.436 197 L N 5.918 126.979 121.223 -0.270 0.000 2.264 197 L HA 0.405 4.757 4.340 0.020 0.000 0.287 197 L C -0.269 176.532 176.870 -0.116 0.000 1.039 197 L CA -0.624 54.048 54.840 -0.279 0.000 0.829 197 L CB 1.220 43.016 42.059 -0.439 0.000 1.211 197 L HN 0.469 nan 8.230 nan 0.000 0.427 198 L N 6.036 127.248 121.223 -0.017 0.000 2.404 198 L HA 0.194 4.546 4.340 0.020 0.000 0.277 198 L C 0.146 177.024 176.870 0.013 0.000 1.184 198 L CA 0.567 55.412 54.840 0.008 0.000 1.013 198 L CB -0.108 42.001 42.059 0.083 0.000 1.318 198 L HN 0.530 nan 8.230 nan 0.000 0.435 199 L N 6.271 127.471 121.223 -0.038 0.000 3.084 199 L HA 0.333 4.685 4.340 0.020 0.000 0.238 199 L C 0.276 177.103 176.870 -0.071 0.000 1.327 199 L CA -0.181 54.633 54.840 -0.043 0.000 1.094 199 L CB -0.467 41.553 42.059 -0.065 0.000 1.477 199 L HN 0.531 nan 8.230 nan 0.000 0.514 200 I N -4.311 116.221 120.570 -0.062 0.000 3.062 200 I HA 0.512 4.694 4.170 0.020 0.000 0.316 200 I C 0.803 176.880 176.117 -0.067 0.000 1.041 200 I CA -0.679 60.579 61.300 -0.070 0.000 1.069 200 I CB 1.447 39.401 38.000 -0.078 0.000 1.300 200 I HN -0.034 nan 8.210 nan 0.000 0.518 201 S N 1.137 116.799 115.700 -0.063 0.000 2.563 201 S HA -0.036 4.446 4.470 0.020 0.000 0.284 201 S C 0.859 175.364 174.600 -0.157 0.000 1.331 201 S CA -0.024 58.123 58.200 -0.088 0.000 1.047 201 S CB 0.191 63.374 63.200 -0.028 0.000 0.859 201 S HN 0.764 nan 8.310 nan 0.000 0.514 202 D N 2.400 122.615 120.400 -0.308 0.000 2.144 202 D HA -0.108 4.545 4.640 0.020 0.000 0.199 202 D C 2.167 178.153 176.300 -0.524 0.000 0.984 202 D CA 1.763 55.397 54.000 -0.611 0.000 0.834 202 D CB -0.468 39.515 40.800 -1.361 0.000 0.955 202 D HN 0.729 nan 8.370 nan 0.000 0.465 203 S N 1.140 116.621 115.700 -0.364 0.000 2.383 203 S HA -0.060 4.422 4.470 0.020 0.000 0.227 203 S C 2.229 176.771 174.600 -0.097 0.000 1.026 203 S CA 1.041 59.137 58.200 -0.174 0.000 0.981 203 S CB -0.225 62.904 63.200 -0.119 0.000 0.818 203 S HN 0.249 nan 8.310 nan 0.000 0.472 204 A N 1.791 124.570 122.820 -0.067 0.000 1.930 204 A HA -0.097 4.235 4.320 0.020 0.000 0.217 204 A C 2.346 179.925 177.584 -0.007 0.000 1.175 204 A CA 1.419 53.444 52.037 -0.018 0.000 0.627 204 A CB -0.760 18.238 19.000 -0.004 0.000 0.815 204 A HN 0.647 nan 8.150 nan 0.000 0.443 205 Q N -0.553 119.237 119.800 -0.018 0.000 2.084 205 Q HA -0.092 4.260 4.340 0.020 0.000 0.202 205 Q C 2.408 178.471 176.000 0.105 0.000 0.978 205 Q CA 1.348 57.180 55.803 0.048 0.000 0.844 205 Q CB -0.406 28.366 28.738 0.058 0.000 0.898 205 Q HN 0.677 nan 8.270 nan 0.000 0.426 206 A N 1.336 124.168 122.820 0.020 0.000 1.933 206 A HA -0.190 4.142 4.320 0.020 0.000 0.218 206 A C 1.362 178.981 177.584 0.058 0.000 1.175 206 A CA 1.748 53.720 52.037 -0.109 0.000 0.628 206 A CB -0.177 18.489 19.000 -0.557 0.000 0.814 206 A HN 0.201 nan 8.150 nan 0.000 0.444 207 D N -0.889 119.510 120.400 -0.002 0.000 2.349 207 D HA 0.073 4.725 4.640 0.020 0.000 0.214 207 D C 0.411 176.672 176.300 -0.066 0.000 1.063 207 D CA 0.220 54.211 54.000 -0.016 0.000 0.847 207 D CB 0.072 40.852 40.800 -0.033 0.000 0.933 207 D HN 0.445 nan 8.370 nan 0.000 0.513 208 N N -0.196 118.478 118.700 -0.043 0.000 2.184 208 N HA -0.024 4.728 4.740 0.020 0.000 0.234 208 N C 1.130 176.561 175.510 -0.132 0.000 1.282 208 N CA -0.045 52.966 53.050 -0.064 0.000 0.877 208 N CB 0.594 39.143 38.487 0.103 0.000 1.184 208 N HN 0.256 nan 8.380 nan 0.000 0.510 209 Y N 1.323 121.505 120.300 -0.196 0.000 2.224 209 Y HA 0.049 4.611 4.550 0.020 0.000 0.289 209 Y C 1.833 177.285 175.900 -0.746 0.000 1.146 209 Y CA 1.017 58.804 58.100 -0.521 0.000 1.182 209 Y CB -0.556 37.508 38.460 -0.660 0.000 0.983 209 Y HN -0.082 nan 8.280 nan 0.000 0.524 210 E N 0.940 120.568 120.200 -0.954 0.000 2.077 210 E HA -0.208 4.154 4.350 0.020 0.000 0.193 210 E C 2.054 178.531 176.600 -0.205 0.000 0.989 210 E CA 1.517 57.626 56.400 -0.486 0.000 0.800 210 E CB -0.167 29.259 29.700 -0.457 0.000 0.746 210 E HN 0.551 nan 8.360 nan 0.000 0.452 211 K N 0.702 120.955 120.400 -0.245 0.000 2.217 211 K HA -0.083 4.250 4.320 0.020 0.000 0.202 211 K C 1.980 178.605 176.600 0.042 0.000 1.051 211 K CA 0.523 56.669 56.287 -0.234 0.000 0.952 211 K CB 0.235 32.346 32.500 -0.648 0.000 0.736 211 K HN -0.051 nan 8.250 nan 0.000 0.453 212 V N 0.990 121.014 119.914 0.183 0.000 2.307 212 V HA -0.218 3.914 4.120 0.020 0.000 0.245 212 V C 2.051 178.419 176.094 0.457 0.000 1.045 212 V CA 1.495 64.038 62.300 0.405 0.000 1.024 212 V CB -0.534 31.446 31.823 0.261 0.000 0.651 212 V HN 0.229 nan 8.190 nan 0.000 0.449 213 F N 1.535 121.635 119.950 0.249 0.000 2.134 213 F HA -0.169 4.370 4.527 0.020 0.000 0.299 213 F C 2.863 178.759 175.800 0.160 0.000 1.097 213 F CA 1.543 59.669 58.000 0.210 0.000 1.264 213 F CB -1.629 37.492 39.000 0.202 0.000 1.001 213 F HN 0.358 nan 8.300 nan 0.000 0.479 214 S N -1.018 114.878 115.700 0.327 0.000 2.447 214 S HA -0.196 4.286 4.470 0.020 0.000 0.233 214 S C 1.482 176.118 174.600 0.061 0.000 1.006 214 S CA 1.324 59.612 58.200 0.147 0.000 0.957 214 S CB -0.837 62.389 63.200 0.042 0.000 0.773 214 S HN 0.476 nan 8.310 nan 0.000 0.507 215 H N 0.161 119.318 119.070 0.146 0.000 2.575 215 H HA 0.422 4.990 4.556 0.020 0.000 0.267 215 H C 0.447 175.868 175.328 0.156 0.000 0.966 215 H CA 0.062 56.203 56.048 0.156 0.000 1.165 215 H CB 0.033 29.945 29.762 0.250 0.000 1.433 215 H HN 0.321 nan 8.280 nan 0.000 0.544 216 M N 1.267 121.026 119.600 0.266 0.000 2.238 216 M HA 0.084 4.576 4.480 0.020 0.000 0.347 216 M C 0.296 176.665 176.300 0.115 0.000 1.173 216 M CA 0.257 55.671 55.300 0.190 0.000 1.147 216 M CB 0.507 33.222 32.600 0.193 0.000 1.547 216 M HN 0.103 nan 8.290 nan 0.000 0.455 217 K N 2.696 123.146 120.400 0.083 0.000 2.237 217 K HA 0.299 4.631 4.320 0.020 0.000 0.270 217 K C -2.315 174.310 176.600 0.042 0.000 1.015 217 K CA -1.428 54.890 56.287 0.052 0.000 0.949 217 K CB -0.093 32.430 32.500 0.038 0.000 0.976 217 K HN 0.312 nan 8.250 nan 0.000 0.472 218 P HA -0.004 nan 4.420 nan 0.000 0.268 218 P C -0.606 176.706 177.300 0.019 0.000 1.205 218 P CA 0.204 63.317 63.100 0.023 0.000 0.771 218 P CB 0.416 32.126 31.700 0.016 0.000 0.858 219 N N -1.471 117.239 118.700 0.016 0.000 2.828 219 N HA -0.132 4.620 4.740 0.020 0.000 0.248 219 N C 0.154 175.674 175.510 0.016 0.000 1.044 219 N CA 1.249 54.307 53.050 0.014 0.000 0.851 219 N CB -1.626 36.870 38.487 0.014 0.000 1.136 219 N HN 0.599 nan 8.380 nan 0.000 0.572 220 S N 0.024 115.736 115.700 0.019 0.000 2.646 220 S HA 0.757 5.239 4.470 0.020 0.000 0.273 220 S C 0.438 175.045 174.600 0.013 0.000 1.168 220 S CA -0.691 57.518 58.200 0.015 0.000 1.013 220 S CB 1.699 64.912 63.200 0.021 0.000 1.098 220 S HN 0.209 nan 8.310 nan 0.000 0.544 221 I N 0.900 121.472 120.570 0.003 0.000 2.466 221 I HA 0.375 4.557 4.170 0.020 0.000 0.289 221 I C -1.278 174.838 176.117 -0.002 0.000 1.026 221 I CA -0.839 60.462 61.300 0.003 0.000 1.078 221 I CB 1.811 39.813 38.000 0.005 0.000 1.249 221 I HN 0.458 nan 8.210 nan 0.000 0.429 222 L N 6.117 127.351 121.223 0.018 0.000 2.264 222 L HA 0.771 5.123 4.340 0.020 0.000 0.289 222 L C 0.070 176.967 176.870 0.046 0.000 1.044 222 L CA 0.198 55.067 54.840 0.048 0.000 0.807 222 L CB 1.172 43.300 42.059 0.114 0.000 1.192 222 L HN 0.639 nan 8.230 nan 0.000 0.425 223 G N 6.149 114.971 108.800 0.038 0.000 2.470 223 G HA2 0.626 4.598 3.960 0.020 0.000 0.320 223 G HA3 0.626 4.598 3.960 0.020 0.000 0.320 223 G C -1.233 173.824 174.900 0.262 0.000 1.245 223 G CA -0.588 44.621 45.100 0.183 0.000 0.935 223 G HN 0.626 nan 8.290 nan 0.000 0.476 224 L N 0.893 122.320 121.223 0.341 0.000 2.319 224 L HA 0.512 4.864 4.340 0.020 0.000 0.267 224 L C 0.756 177.805 176.870 0.298 0.000 1.011 224 L CA -0.899 54.109 54.840 0.280 0.000 0.818 224 L CB 2.367 44.542 42.059 0.194 0.000 1.316 224 L HN 0.480 nan 8.230 nan 0.000 0.432 225 S N -1.325 114.509 115.700 0.223 0.000 2.602 225 S HA 0.202 4.684 4.470 0.020 0.000 0.240 225 S C -0.805 173.880 174.600 0.141 0.000 0.992 225 S CA -0.109 58.154 58.200 0.106 0.000 0.971 225 S CB -0.299 62.957 63.200 0.092 0.000 0.855 225 S HN 0.597 nan 8.310 nan 0.000 0.481 226 H N -1.258 117.846 119.070 0.056 0.000 3.121 226 H HA 0.426 4.994 4.556 0.020 0.000 0.337 226 H C 0.463 175.882 175.328 0.151 0.000 1.198 226 H CA -0.329 55.772 56.048 0.088 0.000 1.274 226 H CB 0.603 30.417 29.762 0.087 0.000 1.954 226 H HN -0.018 nan 8.280 nan 0.000 0.531 227 G N 2.375 111.166 108.800 -0.014 0.000 3.026 227 G HA2 -0.121 3.851 3.960 0.020 0.000 0.208 227 G HA3 -0.121 3.851 3.960 0.020 0.000 0.208 227 G C 1.111 175.974 174.900 -0.063 0.000 1.169 227 G CA 0.206 45.325 45.100 0.032 0.000 0.788 227 G HN 0.517 nan 8.290 nan 0.000 0.533 228 F N 1.094 120.677 119.950 -0.612 0.000 2.085 228 F HA -0.223 4.315 4.527 0.019 0.000 0.299 228 F C 2.264 177.877 175.800 -0.311 0.000 1.096 228 F CA 1.640 59.310 58.000 -0.550 0.000 1.227 228 F CB -0.137 38.616 39.000 -0.412 0.000 0.983 228 F HN 0.191 nan 8.300 nan 0.000 0.482 229 L N -0.024 121.316 121.223 0.196 0.000 2.079 229 L HA -0.182 4.170 4.340 0.020 0.000 0.210 229 L C 2.183 179.016 176.870 -0.061 0.000 1.081 229 L CA 1.684 56.605 54.840 0.135 0.000 0.752 229 L CB -1.199 40.988 42.059 0.214 0.000 0.896 229 L HN 0.364 nan 8.230 nan 0.000 0.433 230 L N -0.321 120.903 121.223 0.002 0.000 2.046 230 L HA -0.005 4.347 4.340 0.020 0.000 0.208 230 L C 2.357 179.112 176.870 -0.193 0.000 1.077 230 L CA 2.110 56.930 54.840 -0.034 0.000 0.747 230 L CB -1.475 40.630 42.059 0.076 0.000 0.896 230 L HN 0.280 nan 8.230 nan 0.000 0.432 231 G N -1.907 106.610 108.800 -0.471 0.000 2.440 231 G HA2 -0.386 3.586 3.960 0.020 0.000 0.218 231 G HA3 -0.386 3.586 3.960 0.020 0.000 0.218 231 G C 1.557 176.170 174.900 -0.478 0.000 1.154 231 G CA 1.095 45.755 45.100 -0.733 0.000 0.767 231 G HN 0.618 nan 8.290 nan 0.000 0.552 232 H N 0.512 119.259 119.070 -0.538 0.000 2.326 232 H HA 0.114 4.682 4.556 0.020 0.000 0.301 232 H C 2.556 177.703 175.328 -0.302 0.000 1.081 232 H CA 1.347 57.170 56.048 -0.375 0.000 1.334 232 H CB -0.308 29.301 29.762 -0.254 0.000 1.385 232 H HN 0.263 nan 8.280 nan 0.000 0.504 233 L N -0.002 120.958 121.223 -0.439 0.000 2.042 233 L HA -0.226 4.126 4.340 0.020 0.000 0.210 233 L C 2.601 179.280 176.870 -0.318 0.000 1.076 233 L CA 1.604 56.160 54.840 -0.474 0.000 0.749 233 L CB -0.503 41.248 42.059 -0.514 0.000 0.893 233 L HN 0.422 nan 8.230 nan 0.000 0.432 234 Q N -0.327 119.332 119.800 -0.236 0.000 2.135 234 Q HA -0.207 4.145 4.340 0.020 0.000 0.204 234 Q C 2.399 178.304 176.000 -0.159 0.000 0.981 234 Q CA 1.928 57.645 55.803 -0.143 0.000 0.856 234 Q CB -0.202 28.489 28.738 -0.078 0.000 0.902 234 Q HN 0.616 nan 8.270 nan 0.000 0.425 235 S N 0.057 115.621 115.700 -0.226 0.000 2.474 235 S HA -0.059 4.423 4.470 0.020 0.000 0.235 235 S C 1.617 176.102 174.600 -0.191 0.000 0.997 235 S CA 0.729 58.810 58.200 -0.197 0.000 0.949 235 S CB -0.101 62.971 63.200 -0.214 0.000 0.766 235 S HN 0.325 nan 8.310 nan 0.000 0.517 236 L N 0.480 121.559 121.223 -0.240 0.000 2.640 236 L HA 0.402 4.754 4.340 0.020 0.000 0.230 236 L C 1.603 178.408 176.870 -0.108 0.000 1.123 236 L CA 0.199 54.934 54.840 -0.175 0.000 0.900 236 L CB -0.346 41.586 42.059 -0.212 0.000 1.146 236 L HN 0.513 nan 8.230 nan 0.000 0.484 237 G N 0.720 109.457 108.800 -0.105 0.000 2.176 237 G HA2 -0.257 3.715 3.960 0.020 0.000 0.252 237 G HA3 -0.257 3.715 3.960 0.020 0.000 0.252 237 G C 0.026 174.894 174.900 -0.054 0.000 1.024 237 G CA 0.148 45.211 45.100 -0.062 0.000 0.755 237 G HN 0.455 nan 8.290 nan 0.000 0.507 238 Q N -1.088 118.658 119.800 -0.091 0.000 2.418 238 Q HA 0.736 5.088 4.340 0.020 0.000 0.276 238 Q C -0.496 175.442 176.000 -0.104 0.000 1.081 238 Q CA -0.779 54.978 55.803 -0.077 0.000 0.864 238 Q CB 1.889 30.578 28.738 -0.082 0.000 1.384 238 Q HN 0.288 nan 8.270 nan 0.000 0.467 239 D N -1.413 118.941 120.400 -0.075 0.000 2.677 239 D HA 0.401 5.053 4.640 0.020 0.000 0.298 239 D C -1.396 174.842 176.300 -0.103 0.000 1.250 239 D CA -0.610 53.353 54.000 -0.062 0.000 0.888 239 D CB 1.030 41.894 40.800 0.106 0.000 1.397 239 D HN 0.220 nan 8.370 nan 0.000 0.461 240 F N 0.669 120.623 119.950 0.007 0.000 2.444 240 F HA 0.332 4.872 4.527 0.022 0.000 0.331 240 F C -1.337 174.297 175.800 -0.276 0.000 1.167 240 F CA -0.985 56.877 58.000 -0.230 0.000 1.262 240 F CB -0.072 38.847 39.000 -0.134 0.000 1.196 240 F HN 0.143 nan 8.300 nan 0.000 0.583 241 P HA 0.046 nan 4.420 nan 0.000 0.269 241 P C -0.199 177.066 177.300 -0.058 0.000 1.217 241 P CA -0.122 62.884 63.100 -0.158 0.000 0.783 241 P CB 0.613 32.187 31.700 -0.211 0.000 0.898 242 K N 0.928 121.312 120.400 -0.027 0.000 2.305 242 K HA -0.030 4.302 4.320 0.020 0.000 0.199 242 K C 1.148 177.738 176.600 -0.016 0.000 1.047 242 K CA 0.760 57.039 56.287 -0.013 0.000 0.976 242 K CB -0.177 32.321 32.500 -0.004 0.000 0.765 242 K HN 0.503 nan 8.250 nan 0.000 0.474 243 N N 1.496 120.186 118.700 -0.018 0.000 2.314 243 N HA 0.014 4.766 4.740 0.020 0.000 0.200 243 N C 0.173 175.677 175.510 -0.009 0.000 1.135 243 N CA -0.077 52.967 53.050 -0.009 0.000 0.835 243 N CB -0.290 38.197 38.487 -0.000 0.000 0.989 243 N HN 0.259 nan 8.380 nan 0.000 0.478 244 I N -4.241 116.316 120.570 -0.022 0.000 2.865 244 I HA 0.562 4.744 4.170 0.020 0.000 0.302 244 I C -0.794 175.306 176.117 -0.030 0.000 1.140 244 I CA -1.068 60.222 61.300 -0.017 0.000 1.021 244 I CB 2.177 40.170 38.000 -0.012 0.000 1.233 244 I HN -0.300 nan 8.210 nan 0.000 0.427 245 S N 2.552 118.241 115.700 -0.019 0.000 2.601 245 S HA 0.643 5.125 4.470 0.020 0.000 0.271 245 S C -0.327 174.241 174.600 -0.053 0.000 1.305 245 S CA -0.548 57.637 58.200 -0.026 0.000 1.022 245 S CB 1.653 64.858 63.200 0.008 0.000 0.940 245 S HN 0.446 nan 8.310 nan 0.000 0.525 246 V N 4.104 123.966 119.914 -0.088 0.000 2.525 246 V HA 0.552 4.684 4.120 0.020 0.000 0.299 246 V C -0.196 175.863 176.094 -0.059 0.000 1.034 246 V CA -0.593 61.606 62.300 -0.168 0.000 0.863 246 V CB 0.907 32.434 31.823 -0.494 0.000 0.999 246 V HN 0.839 nan 8.190 nan 0.000 0.423 247 I N 1.774 122.355 120.570 0.018 0.000 3.239 247 I HA 1.097 5.279 4.170 0.020 0.000 0.314 247 I C -0.473 175.730 176.117 0.143 0.000 1.126 247 I CA -1.121 60.240 61.300 0.103 0.000 0.973 247 I CB 2.558 40.677 38.000 0.199 0.000 1.252 247 I HN 0.623 nan 8.210 nan 0.000 0.463 248 A N 1.978 124.863 122.820 0.108 0.000 2.520 248 A HA 0.774 5.106 4.320 0.020 0.000 0.298 248 A C -1.578 175.879 177.584 -0.211 0.000 1.051 248 A CA -0.550 51.501 52.037 0.024 0.000 0.690 248 A CB 1.984 20.975 19.000 -0.016 0.000 1.281 248 A HN 0.563 nan 8.150 nan 0.000 0.402 249 V N 1.258 120.796 119.914 -0.628 0.000 2.447 249 V HA 0.334 4.466 4.120 0.020 0.000 0.292 249 V C -0.830 174.885 176.094 -0.631 0.000 1.021 249 V CA -0.489 61.277 62.300 -0.891 0.000 0.850 249 V CB 1.181 31.896 31.823 -1.847 0.000 1.005 249 V HN 1.007 nan 8.190 nan 0.000 0.426 250 C N 6.918 125.984 119.300 -0.390 0.000 2.258 250 C HA 0.446 4.918 4.460 0.020 0.000 0.321 250 C C -2.421 172.430 174.990 -0.232 0.000 1.168 250 C CA -1.744 57.129 59.018 -0.241 0.000 1.531 250 C CB 0.543 28.201 27.740 -0.136 0.000 2.095 250 C HN 0.569 nan 8.230 nan 0.000 0.449 251 P HA 0.069 nan 4.420 nan 0.000 0.267 251 P C 0.009 177.239 177.300 -0.117 0.000 1.209 251 P CA 0.263 63.265 63.100 -0.163 0.000 0.763 251 P CB 0.495 32.114 31.700 -0.136 0.000 0.816 252 K N 3.109 123.457 120.400 -0.087 0.000 2.751 252 K HA 0.488 4.820 4.320 0.020 0.000 0.252 252 K C 0.511 177.088 176.600 -0.038 0.000 1.277 252 K CA 0.004 56.268 56.287 -0.038 0.000 1.226 252 K CB -0.236 32.278 32.500 0.024 0.000 1.658 252 K HN 0.719 nan 8.250 nan 0.000 0.303 253 G N 0.828 109.588 108.800 -0.066 0.000 2.377 253 G HA2 0.198 4.170 3.960 0.020 0.000 0.297 253 G HA3 0.198 4.170 3.960 0.020 0.000 0.297 253 G C -0.623 174.208 174.900 -0.116 0.000 1.547 253 G CA -1.147 43.912 45.100 -0.068 0.000 0.833 253 G HN 0.295 nan 8.290 nan 0.000 0.583 254 M N 1.245 120.746 119.600 -0.165 0.000 2.248 254 M HA 0.539 5.031 4.480 0.020 0.000 0.337 254 M C 1.460 177.638 176.300 -0.204 0.000 1.121 254 M CA 0.714 55.872 55.300 -0.237 0.000 1.155 254 M CB 0.748 33.109 32.600 -0.399 0.000 1.514 254 M HN 0.820 nan 8.290 nan 0.000 0.452 255 G N 1.771 110.451 108.800 -0.199 0.000 2.513 255 G HA2 -0.136 3.836 3.960 0.020 0.000 0.219 255 G HA3 -0.136 3.836 3.960 0.020 0.000 0.219 255 G C -0.973 173.855 174.900 -0.120 0.000 1.160 255 G CA 0.834 45.836 45.100 -0.164 0.000 0.767 255 G HN 0.706 nan 8.290 nan 0.000 0.571 256 P HA -0.108 nan 4.420 nan 0.000 0.217 256 P C 2.326 179.730 177.300 0.174 0.000 1.148 256 P CA 2.060 65.206 63.100 0.076 0.000 0.828 256 P CB -0.106 31.600 31.700 0.010 0.000 0.783 257 S N -1.987 113.747 115.700 0.057 0.000 2.414 257 S HA -0.058 4.424 4.470 0.020 0.000 0.227 257 S C 1.956 176.590 174.600 0.055 0.000 1.022 257 S CA 0.771 59.061 58.200 0.151 0.000 0.958 257 S CB -1.511 61.783 63.200 0.157 0.000 0.797 257 S HN -0.065 nan 8.310 nan 0.000 0.493 258 V N 2.313 122.228 119.914 0.002 0.000 2.295 258 V HA -0.135 3.997 4.120 0.020 0.000 0.246 258 V C 2.991 179.096 176.094 0.019 0.000 1.049 258 V CA 2.246 64.545 62.300 -0.002 0.000 1.024 258 V CB -0.808 30.985 31.823 -0.049 0.000 0.648 258 V HN 0.460 nan 8.190 nan 0.000 0.447 259 R N 0.634 121.127 120.500 -0.011 0.000 2.057 259 R HA -0.124 4.228 4.340 0.020 0.000 0.229 259 R C 2.313 178.597 176.300 -0.026 0.000 1.136 259 R CA 1.762 57.856 56.100 -0.009 0.000 0.952 259 R CB -0.718 29.573 30.300 -0.016 0.000 0.848 259 R HN 0.338 nan 8.270 nan 0.000 0.430 260 R N 0.427 120.820 120.500 -0.178 0.000 2.083 260 R HA -0.018 4.334 4.340 0.020 0.000 0.237 260 R C 2.215 178.436 176.300 -0.133 0.000 1.137 260 R CA 1.883 57.758 56.100 -0.375 0.000 0.951 260 R CB -0.956 28.935 30.300 -0.681 0.000 0.851 260 R HN 0.388 nan 8.270 nan 0.000 0.434 261 L N -0.757 120.452 121.223 -0.022 0.000 2.083 261 L HA -0.181 4.171 4.340 0.020 0.000 0.209 261 L C 2.200 179.108 176.870 0.063 0.000 1.083 261 L CA 1.528 56.383 54.840 0.025 0.000 0.752 261 L CB -0.548 41.544 42.059 0.055 0.000 0.899 261 L HN 0.264 nan 8.230 nan 0.000 0.433 262 Y N -0.100 120.192 120.300 -0.012 0.000 2.145 262 Y HA -0.261 4.301 4.550 0.019 0.000 0.286 262 Y C 2.377 178.290 175.900 0.021 0.000 1.145 262 Y CA 1.770 59.887 58.100 0.028 0.000 1.148 262 Y CB -0.224 38.260 38.460 0.041 0.000 0.981 262 Y HN -0.151 nan 8.280 nan 0.000 0.507 263 V N 0.703 120.693 119.914 0.127 0.000 2.295 263 V HA -0.361 3.771 4.120 0.020 0.000 0.246 263 V C 2.198 178.262 176.094 -0.050 0.000 1.049 263 V CA 2.399 64.718 62.300 0.033 0.000 1.024 263 V CB -0.749 31.088 31.823 0.023 0.000 0.648 263 V HN 0.480 nan 8.190 nan 0.000 0.447 264 Q N -0.049 119.720 119.800 -0.053 0.000 2.170 264 Q HA -0.128 4.224 4.340 0.020 0.000 0.203 264 Q C 2.295 178.256 176.000 -0.065 0.000 0.976 264 Q CA 1.468 57.241 55.803 -0.049 0.000 0.858 264 Q CB -0.480 28.235 28.738 -0.039 0.000 0.907 264 Q HN 0.727 nan 8.270 nan 0.000 0.433 265 G N 1.080 109.821 108.800 -0.098 0.000 2.509 265 G HA2 -0.204 3.768 3.960 0.020 0.000 0.218 265 G HA3 -0.204 3.768 3.960 0.020 0.000 0.218 265 G C 1.137 175.940 174.900 -0.161 0.000 1.124 265 G CA 0.226 45.249 45.100 -0.127 0.000 0.776 265 G HN 0.219 nan 8.290 nan 0.000 0.547 266 K N 0.365 120.659 120.400 -0.177 0.000 2.280 266 K HA -0.055 4.277 4.320 0.020 0.000 0.202 266 K C 2.000 178.555 176.600 -0.075 0.000 1.047 266 K CA 0.951 57.158 56.287 -0.134 0.000 0.942 266 K CB 0.083 32.527 32.500 -0.094 0.000 0.739 266 K HN 0.197 nan 8.250 nan 0.000 0.457 267 E N 0.394 120.557 120.200 -0.061 0.000 2.358 267 E HA -0.056 4.306 4.350 0.020 0.000 0.195 267 E C 1.427 178.002 176.600 -0.041 0.000 1.010 267 E CA 0.614 56.990 56.400 -0.039 0.000 0.856 267 E CB -0.004 29.680 29.700 -0.027 0.000 0.795 267 E HN 0.236 nan 8.360 nan 0.000 0.504 268 V N -1.336 118.543 119.914 -0.057 0.000 4.781 268 V HA 0.402 4.534 4.120 0.020 0.000 0.288 268 V C 0.572 176.619 176.094 -0.079 0.000 1.442 268 V CA -0.794 61.474 62.300 -0.055 0.000 0.846 268 V CB 0.399 32.196 31.823 -0.043 0.000 1.330 268 V HN -0.173 nan 8.190 nan 0.000 0.450 269 N N 0.905 119.556 118.700 -0.082 0.000 2.378 269 N HA 0.476 5.229 4.740 0.020 0.000 0.243 269 N C 0.079 175.499 175.510 -0.150 0.000 1.137 269 N CA 1.008 53.987 53.050 -0.117 0.000 0.862 269 N CB -0.297 38.134 38.487 -0.093 0.000 1.116 269 N HN 1.531 nan 8.380 nan 0.000 0.499 270 G N -0.962 107.751 108.800 -0.145 0.000 2.629 270 G HA2 0.430 4.402 3.960 0.020 0.000 0.686 270 G HA3 0.430 4.402 3.960 0.020 0.000 0.686 270 G C -1.236 173.623 174.900 -0.069 0.000 1.232 270 G CA -0.518 44.495 45.100 -0.145 0.000 0.803 270 G HN 0.638 nan 8.290 nan 0.000 0.638 271 A N -0.574 122.225 122.820 -0.035 0.000 2.601 271 A HA 1.287 5.619 4.320 0.020 0.000 0.291 271 A C 0.446 178.084 177.584 0.090 0.000 1.075 271 A CA 0.876 52.926 52.037 0.021 0.000 0.671 271 A CB 1.120 20.122 19.000 0.003 0.000 1.277 271 A HN 2.987 nan 8.150 nan 0.000 0.417 272 G N -0.682 108.174 108.800 0.092 0.000 2.335 272 G HA2 0.505 4.477 3.960 0.020 0.000 0.291 272 G HA3 0.505 4.477 3.960 0.020 0.000 0.291 272 G C -1.974 172.965 174.900 0.065 0.000 1.261 272 G CA -0.409 44.759 45.100 0.112 0.000 0.871 272 G HN 0.866 nan 8.290 nan 0.000 0.491 273 I N 1.757 122.347 120.570 0.034 0.000 2.433 273 I HA 0.349 4.531 4.170 0.020 0.000 0.292 273 I C -0.451 175.634 176.117 -0.054 0.000 1.001 273 I CA -1.101 60.197 61.300 -0.003 0.000 1.119 273 I CB 1.410 39.399 38.000 -0.018 0.000 1.289 273 I HN 0.355 nan 8.210 nan 0.000 0.438 274 N N 3.706 122.352 118.700 -0.090 0.000 2.395 274 N HA 0.154 4.906 4.740 0.020 0.000 0.246 274 N C -0.353 175.039 175.510 -0.197 0.000 1.246 274 N CA 0.263 53.181 53.050 -0.219 0.000 0.879 274 N CB 0.727 38.974 38.487 -0.400 0.000 1.098 274 N HN 0.482 nan 8.380 nan 0.000 0.444 275 S N -0.574 114.960 115.700 -0.275 0.000 2.570 275 S HA 0.546 5.028 4.470 0.020 0.000 0.286 275 S C -0.360 173.861 174.600 -0.633 0.000 1.099 275 S CA -0.970 57.021 58.200 -0.347 0.000 0.913 275 S CB 1.510 64.507 63.200 -0.338 0.000 1.085 275 S HN 0.591 nan 8.310 nan 0.000 0.480 276 S N 1.319 116.559 115.700 -0.767 0.000 2.651 276 S HA 0.883 5.365 4.470 0.020 0.000 0.291 276 S C -0.693 173.612 174.600 -0.491 0.000 1.141 276 S CA -0.734 56.797 58.200 -1.114 0.000 1.027 276 S CB 0.697 63.305 63.200 -0.986 0.000 1.043 276 S HN 0.744 nan 8.310 nan 0.000 0.530 277 F N -0.783 118.839 119.950 -0.547 0.000 2.599 277 F HA 0.946 5.483 4.527 0.017 0.000 0.311 277 F C -0.788 174.837 175.800 -0.290 0.000 1.076 277 F CA -1.152 56.606 58.000 -0.403 0.000 0.937 277 F CB 1.147 39.906 39.000 -0.401 0.000 1.282 277 F HN 0.919 nan 8.300 nan 0.000 0.460 278 A N 1.869 124.509 122.820 -0.300 0.000 2.515 278 A HA 0.773 5.105 4.320 0.020 0.000 0.298 278 A C -2.050 175.485 177.584 -0.082 0.000 1.059 278 A CA -0.835 50.994 52.037 -0.346 0.000 0.698 278 A CB 1.874 20.725 19.000 -0.248 0.000 1.289 278 A HN 0.969 nan 8.150 nan 0.000 0.404 279 V N 2.621 122.485 119.914 -0.083 0.000 2.305 279 V HA 0.204 4.336 4.120 0.020 0.000 0.275 279 V C 0.720 176.814 176.094 -0.001 0.000 1.020 279 V CA -0.036 62.281 62.300 0.027 0.000 0.811 279 V CB 0.496 32.371 31.823 0.087 0.000 1.031 279 V HN 1.142 nan 8.190 nan 0.000 0.439 280 H N 3.327 122.334 119.070 -0.106 0.000 2.372 280 H HA 0.214 4.782 4.556 0.020 0.000 0.301 280 H C 0.738 176.013 175.328 -0.088 0.000 1.065 280 H CA 1.603 57.580 56.048 -0.119 0.000 1.364 280 H CB 0.562 30.209 29.762 -0.192 0.000 1.406 280 H HN 0.602 nan 8.280 nan 0.000 0.521 281 Q N 0.033 119.739 119.800 -0.156 0.000 2.331 281 Q HA 0.257 4.609 4.340 0.020 0.000 0.272 281 Q C -1.758 174.204 176.000 -0.063 0.000 1.062 281 Q CA -0.829 54.878 55.803 -0.160 0.000 0.806 281 Q CB 2.720 31.364 28.738 -0.157 0.000 1.312 281 Q HN 0.227 nan 8.270 nan 0.000 0.431 282 D N 1.613 121.988 120.400 -0.041 0.000 2.620 282 D HA 0.228 4.880 4.640 0.020 0.000 0.252 282 D C 0.028 176.325 176.300 -0.004 0.000 1.207 282 D CA -0.451 53.547 54.000 -0.003 0.000 0.884 282 D CB 1.985 42.797 40.800 0.021 0.000 1.262 282 D HN 0.362 nan 8.370 nan 0.000 0.552 283 V N 1.238 121.153 119.914 0.001 0.000 3.621 283 V HA 0.341 4.473 4.120 0.020 0.000 0.285 283 V C 0.327 176.428 176.094 0.012 0.000 1.346 283 V CA 0.770 63.071 62.300 0.002 0.000 1.104 283 V CB -0.011 31.811 31.823 -0.001 0.000 0.913 283 V HN 0.493 nan 8.190 nan 0.000 0.432 284 D N -1.779 118.634 120.400 0.021 0.000 2.412 284 D HA 0.279 4.931 4.640 0.020 0.000 0.326 284 D C 1.447 177.767 176.300 0.034 0.000 1.209 284 D CA 0.687 54.702 54.000 0.026 0.000 0.876 284 D CB 0.187 41.003 40.800 0.026 0.000 1.344 284 D HN 0.814 nan 8.370 nan 0.000 0.503 285 G N 0.876 109.701 108.800 0.041 0.000 2.194 285 G HA2 -0.342 3.630 3.960 0.020 0.000 0.236 285 G HA3 -0.342 3.630 3.960 0.020 0.000 0.236 285 G C 1.195 176.134 174.900 0.066 0.000 0.987 285 G CA 0.221 45.351 45.100 0.051 0.000 0.635 285 G HN 0.353 nan 8.290 nan 0.000 0.520 286 R N 0.465 121.006 120.500 0.068 0.000 2.246 286 R HA 0.480 4.832 4.340 0.020 0.000 0.199 286 R C 2.931 179.297 176.300 0.109 0.000 0.984 286 R CA 0.989 57.140 56.100 0.086 0.000 1.015 286 R CB -0.147 30.205 30.300 0.086 0.000 0.930 286 R HN 0.467 nan 8.270 nan 0.000 0.475 287 A N 1.030 123.911 122.820 0.102 0.000 1.884 287 A HA -0.242 4.091 4.320 0.020 0.000 0.219 287 A C 2.074 179.745 177.584 0.146 0.000 1.197 287 A CA 2.294 54.403 52.037 0.120 0.000 0.637 287 A CB -0.985 18.074 19.000 0.098 0.000 0.827 287 A HN 0.237 nan 8.150 nan 0.000 0.450 288 T N -0.040 114.604 114.554 0.150 0.000 2.674 288 T HA -0.132 4.230 4.350 0.020 0.000 0.265 288 T C 1.546 176.278 174.700 0.054 0.000 1.039 288 T CA 1.535 63.722 62.100 0.146 0.000 1.150 288 T CB -0.445 68.551 68.868 0.214 0.000 0.864 288 T HN 0.478 nan 8.240 nan 0.000 0.427 289 D N 0.598 121.067 120.400 0.116 0.000 2.219 289 D HA -0.018 4.634 4.640 0.020 0.000 0.205 289 D C 2.206 178.616 176.300 0.184 0.000 0.970 289 D CA 0.450 54.541 54.000 0.152 0.000 0.851 289 D CB -0.280 40.594 40.800 0.123 0.000 0.943 289 D HN 0.195 nan 8.370 nan 0.000 0.488 290 V N 1.332 121.375 119.914 0.214 0.000 2.358 290 V HA -0.201 3.931 4.120 0.020 0.000 0.246 290 V C 2.527 178.851 176.094 0.384 0.000 1.047 290 V CA 1.700 64.220 62.300 0.366 0.000 1.035 290 V CB -0.619 31.382 31.823 0.297 0.000 0.658 290 V HN 0.163 nan 8.190 nan 0.000 0.452 291 A N -0.214 122.736 122.820 0.216 0.000 1.877 291 A HA -0.143 4.189 4.320 0.020 0.000 0.216 291 A C 2.202 179.703 177.584 -0.137 0.000 1.186 291 A CA 1.725 53.841 52.037 0.132 0.000 0.620 291 A CB -0.537 18.510 19.000 0.078 0.000 0.822 291 A HN 0.489 nan 8.150 nan 0.000 0.443 292 L N -0.734 120.288 121.223 -0.335 0.000 2.083 292 L HA -0.119 4.233 4.340 0.020 0.000 0.209 292 L C 2.832 179.465 176.870 -0.396 0.000 1.083 292 L CA 1.066 55.596 54.840 -0.516 0.000 0.752 292 L CB -0.822 40.949 42.059 -0.480 0.000 0.899 292 L HN 0.503 nan 8.230 nan 0.000 0.433 293 G N -0.634 108.125 108.800 -0.069 0.000 2.418 293 G HA2 -0.308 3.664 3.960 0.020 0.000 0.217 293 G HA3 -0.308 3.664 3.960 0.020 0.000 0.217 293 G C 1.246 176.243 174.900 0.161 0.000 1.158 293 G CA 0.465 45.511 45.100 -0.090 0.000 0.771 293 G HN 0.433 nan 8.290 nan 0.000 0.545 294 W N 1.751 123.185 121.300 0.222 0.000 2.333 294 W HA -0.109 4.563 4.660 0.020 0.000 0.316 294 W C 2.729 179.265 176.519 0.028 0.000 1.215 294 W CA 1.505 58.984 57.345 0.224 0.000 1.278 294 W CB -0.971 28.569 29.460 0.132 0.000 1.154 294 W HN 0.229 nan 8.180 nan 0.000 0.486 295 S N 0.220 115.858 115.700 -0.103 0.000 2.359 295 S HA -0.182 4.300 4.470 0.020 0.000 0.224 295 S C 1.982 176.516 174.600 -0.110 0.000 1.035 295 S CA 1.826 59.870 58.200 -0.260 0.000 1.018 295 S CB -0.557 62.424 63.200 -0.366 0.000 0.876 295 S HN 0.152 nan 8.310 nan 0.000 0.448 296 I N 1.983 122.473 120.570 -0.133 0.000 2.208 296 I HA -0.141 4.041 4.170 0.020 0.000 0.245 296 I C 2.754 179.000 176.117 0.215 0.000 1.097 296 I CA 1.443 62.724 61.300 -0.030 0.000 1.363 296 I CB -1.799 36.076 38.000 -0.208 0.000 1.051 296 I HN 0.364 nan 8.210 nan 0.000 0.413 297 A N 0.507 123.425 122.820 0.163 0.000 2.067 297 A HA -0.105 4.227 4.320 0.020 0.000 0.219 297 A C 2.313 179.945 177.584 0.079 0.000 1.158 297 A CA 0.962 53.055 52.037 0.095 0.000 0.661 297 A CB -0.619 18.465 19.000 0.141 0.000 0.801 297 A HN 0.426 nan 8.150 nan 0.000 0.452 298 L N -1.698 119.587 121.223 0.103 0.000 2.395 298 L HA 0.103 4.456 4.340 0.020 0.000 0.218 298 L C 1.745 178.698 176.870 0.139 0.000 1.130 298 L CA 0.741 55.596 54.840 0.024 0.000 0.826 298 L CB -0.279 41.775 42.059 -0.009 0.000 0.941 298 L HN 0.602 nan 8.230 nan 0.000 0.451 299 G N -0.552 108.422 108.800 0.289 0.000 2.144 299 G HA2 -0.234 3.738 3.960 0.020 0.000 0.218 299 G HA3 -0.234 3.738 3.960 0.020 0.000 0.218 299 G C 0.230 175.234 174.900 0.173 0.000 0.988 299 G CA 0.086 45.411 45.100 0.375 0.000 0.659 299 G HN 0.252 nan 8.290 nan 0.000 0.522 300 S N 1.521 117.268 115.700 0.079 0.000 2.555 300 S HA 0.281 4.763 4.470 0.020 0.000 0.293 300 S C -0.483 174.148 174.600 0.050 0.000 1.248 300 S CA 0.139 58.345 58.200 0.009 0.000 1.096 300 S CB 1.340 64.492 63.200 -0.080 0.000 0.881 300 S HN 0.256 nan 8.310 nan 0.000 0.498 301 P HA -0.007 nan 4.420 nan 0.000 0.215 301 P C 0.082 177.535 177.300 0.255 0.000 1.153 301 P CA 0.993 64.180 63.100 0.144 0.000 0.853 301 P CB 0.132 31.930 31.700 0.163 0.000 0.788 302 F N -3.977 116.022 119.950 0.083 0.000 2.619 302 F HA 0.665 5.206 4.527 0.023 0.000 0.308 302 F C -1.371 174.520 175.800 0.150 0.000 1.097 302 F CA -0.901 57.168 58.000 0.115 0.000 0.953 302 F CB 0.972 40.056 39.000 0.140 0.000 1.287 302 F HN -0.499 nan 8.300 nan 0.000 0.446 303 T N 4.619 119.328 114.554 0.258 0.000 2.824 303 T HA 0.663 5.025 4.350 0.020 0.000 0.282 303 T C -1.109 173.833 174.700 0.404 0.000 0.993 303 T CA -0.412 61.744 62.100 0.093 0.000 0.967 303 T CB 1.049 69.863 68.868 -0.090 0.000 0.960 303 T HN 0.608 nan 8.240 nan 0.000 0.441 304 F N 0.646 120.752 119.950 0.260 0.000 2.593 304 F HA 0.935 5.472 4.527 0.017 0.000 0.320 304 F C -0.205 175.719 175.800 0.205 0.000 1.060 304 F CA -1.895 56.323 58.000 0.364 0.000 0.940 304 F CB 0.756 39.990 39.000 0.389 0.000 1.268 304 F HN 0.603 nan 8.300 nan 0.000 0.475 305 A N 1.272 124.241 122.820 0.248 0.000 2.316 305 A HA 0.745 5.077 4.320 0.020 0.000 0.284 305 A C -0.083 177.493 177.584 -0.013 0.000 1.115 305 A CA 0.103 51.947 52.037 -0.321 0.000 0.812 305 A CB 0.987 19.865 19.000 -0.202 0.000 1.064 305 A HN 1.095 nan 8.150 nan 0.000 0.489 306 T N -0.904 113.427 114.554 -0.372 0.000 2.645 306 T HA 0.710 5.072 4.350 0.020 0.000 0.300 306 T C -0.389 173.903 174.700 -0.679 0.000 1.210 306 T CA 0.295 62.187 62.100 -0.347 0.000 1.034 306 T CB 1.152 69.960 68.868 -0.101 0.000 1.537 306 T HN 1.439 nan 8.240 nan 0.000 0.492 307 T N 0.027 114.219 114.554 -0.604 0.000 2.930 307 T HA 0.583 4.945 4.350 0.020 0.000 0.290 307 T C 1.560 176.113 174.700 -0.245 0.000 1.052 307 T CA -0.893 60.933 62.100 -0.456 0.000 1.017 307 T CB 0.948 69.533 68.868 -0.472 0.000 1.137 307 T HN 0.469 nan 8.240 nan 0.000 0.511 308 L N 0.114 121.243 121.223 -0.157 0.000 2.079 308 L HA -0.070 4.282 4.340 0.020 0.000 0.210 308 L C 2.897 179.725 176.870 -0.071 0.000 1.081 308 L CA 1.903 56.692 54.840 -0.084 0.000 0.752 308 L CB -0.528 41.466 42.059 -0.108 0.000 0.896 308 L HN 0.891 nan 8.230 nan 0.000 0.433 309 E N -0.429 119.668 120.200 -0.171 0.000 2.072 309 E HA -0.217 4.145 4.350 0.020 0.000 0.191 309 E C 2.290 178.552 176.600 -0.562 0.000 0.985 309 E CA 0.806 56.915 56.400 -0.486 0.000 0.801 309 E CB 0.168 29.699 29.700 -0.282 0.000 0.750 309 E HN 0.378 nan 8.360 nan 0.000 0.452 310 Q N 0.435 120.078 119.800 -0.261 0.000 2.124 310 Q HA -0.176 4.176 4.340 0.020 0.000 0.202 310 Q C 2.008 178.035 176.000 0.045 0.000 0.977 310 Q CA 1.017 56.777 55.803 -0.072 0.000 0.850 310 Q CB -0.168 28.553 28.738 -0.028 0.000 0.901 310 Q HN 0.358 nan 8.270 nan 0.000 0.429 311 E N 0.408 120.591 120.200 -0.029 0.000 2.047 311 E HA -0.155 4.207 4.350 0.020 0.000 0.191 311 E C 2.078 178.761 176.600 0.140 0.000 0.987 311 E CA 1.128 57.568 56.400 0.067 0.000 0.799 311 E CB -0.119 29.607 29.700 0.043 0.000 0.752 311 E HN 0.488 nan 8.360 nan 0.000 0.449 312 Y N 0.659 120.990 120.300 0.051 0.000 2.242 312 Y HA 0.022 4.584 4.550 0.021 0.000 0.291 312 Y C 2.033 177.963 175.900 0.049 0.000 1.137 312 Y CA 1.118 59.237 58.100 0.031 0.000 1.181 312 Y CB -0.614 37.735 38.460 -0.184 0.000 0.989 312 Y HN -0.149 nan 8.280 nan 0.000 0.527 313 K N 0.730 120.990 120.400 -0.232 0.000 2.026 313 K HA -0.144 4.188 4.320 0.020 0.000 0.208 313 K C 2.385 178.925 176.600 -0.099 0.000 1.048 313 K CA 1.996 58.151 56.287 -0.220 0.000 0.929 313 K CB -0.305 32.033 32.500 -0.269 0.000 0.713 313 K HN 0.576 nan 8.250 nan 0.000 0.439 314 S N 0.766 116.475 115.700 0.015 0.000 2.414 314 S HA -0.138 4.344 4.470 0.020 0.000 0.227 314 S C 1.818 176.531 174.600 0.189 0.000 1.022 314 S CA 1.097 59.306 58.200 0.015 0.000 0.958 314 S CB -0.107 63.003 63.200 -0.150 0.000 0.797 314 S HN 0.238 nan 8.310 nan 0.000 0.493 315 D N 1.693 122.202 120.400 0.182 0.000 2.091 315 D HA -0.007 4.645 4.640 0.020 0.000 0.199 315 D C 1.980 178.370 176.300 0.149 0.000 0.980 315 D CA 1.156 55.254 54.000 0.164 0.000 0.831 315 D CB -0.121 40.809 40.800 0.216 0.000 0.987 315 D HN 0.450 nan 8.370 nan 0.000 0.460 316 I N 0.578 121.303 120.570 0.259 0.000 2.286 316 I HA -0.239 3.943 4.170 0.020 0.000 0.248 316 I C 2.444 178.617 176.117 0.093 0.000 1.115 316 I CA 0.748 62.174 61.300 0.210 0.000 1.392 316 I CB -0.382 37.784 38.000 0.277 0.000 1.065 316 I HN 0.045 nan 8.210 nan 0.000 0.418 317 F N 1.781 121.696 119.950 -0.059 0.000 2.084 317 F HA -0.046 4.493 4.527 0.019 0.000 0.296 317 F C 2.334 178.089 175.800 -0.074 0.000 1.111 317 F CA 1.622 59.552 58.000 -0.117 0.000 1.224 317 F CB -0.957 37.981 39.000 -0.102 0.000 0.991 317 F HN -0.036 nan 8.300 nan 0.000 0.471 318 G N 0.708 109.338 108.800 -0.282 0.000 2.440 318 G HA2 -0.325 3.647 3.960 0.020 0.000 0.218 318 G HA3 -0.325 3.647 3.960 0.020 0.000 0.218 318 G C 1.497 176.217 174.900 -0.299 0.000 1.154 318 G CA 0.996 45.867 45.100 -0.381 0.000 0.767 318 G HN 0.636 nan 8.290 nan 0.000 0.552 319 E N 0.388 120.487 120.200 -0.169 0.000 2.150 319 E HA -0.107 4.255 4.350 0.020 0.000 0.193 319 E C 2.402 178.941 176.600 -0.102 0.000 0.985 319 E CA 0.656 56.989 56.400 -0.113 0.000 0.814 319 E CB -0.301 29.358 29.700 -0.067 0.000 0.752 319 E HN 0.391 nan 8.360 nan 0.000 0.466 320 R N 0.981 121.391 120.500 -0.150 0.000 2.153 320 R HA 0.071 4.423 4.340 0.020 0.000 0.218 320 R C 1.789 178.036 176.300 -0.088 0.000 1.072 320 R CA 0.828 56.880 56.100 -0.080 0.000 0.990 320 R CB -0.014 30.101 30.300 -0.307 0.000 0.889 320 R HN 0.235 nan 8.270 nan 0.000 0.452 321 G N 0.662 109.240 108.800 -0.369 0.000 3.086 321 G HA2 -0.048 3.924 3.960 0.020 0.000 0.159 321 G HA3 -0.048 3.924 3.960 0.020 0.000 0.159 321 G C 0.841 175.481 174.900 -0.433 0.000 1.654 321 G CA -0.340 44.469 45.100 -0.485 0.000 1.078 321 G HN 0.066 nan 8.290 nan 0.000 0.558 322 I N 0.409 120.732 120.570 -0.411 0.000 2.315 322 I HA -0.143 4.039 4.170 0.020 0.000 0.251 322 I C 2.660 178.693 176.117 -0.140 0.000 1.125 322 I CA 1.127 62.248 61.300 -0.297 0.000 1.392 322 I CB -0.203 37.625 38.000 -0.287 0.000 1.065 322 I HN 0.325 nan 8.210 nan 0.000 0.424 323 L N -1.224 119.921 121.223 -0.129 0.000 2.046 323 L HA -0.195 4.157 4.340 0.020 0.000 0.208 323 L C 2.050 178.908 176.870 -0.020 0.000 1.077 323 L CA 1.456 56.265 54.840 -0.053 0.000 0.747 323 L CB -0.479 41.538 42.059 -0.070 0.000 0.896 323 L HN 0.293 nan 8.230 nan 0.000 0.432 324 L N -2.959 118.244 121.223 -0.032 0.000 2.769 324 L HA 0.254 4.606 4.340 0.020 0.000 0.175 324 L C 2.414 179.329 176.870 0.076 0.000 1.099 324 L CA 0.596 55.446 54.840 0.017 0.000 0.876 324 L CB -1.018 41.044 42.059 0.003 0.000 1.498 324 L HN 0.038 nan 8.230 nan 0.000 0.499 325 G N 0.517 109.367 108.800 0.083 0.000 2.480 325 G HA2 -0.268 3.704 3.960 0.020 0.000 0.216 325 G HA3 -0.268 3.704 3.960 0.020 0.000 0.216 325 G C 1.651 176.621 174.900 0.117 0.000 1.200 325 G CA 1.240 46.455 45.100 0.192 0.000 0.782 325 G HN 0.401 nan 8.290 nan 0.000 0.554 326 A N -0.263 122.422 122.820 -0.226 0.000 1.902 326 A HA 0.091 4.423 4.320 0.020 0.000 0.217 326 A C 2.603 180.071 177.584 -0.194 0.000 1.181 326 A CA 1.884 53.522 52.037 -0.664 0.000 0.623 326 A CB -0.841 17.355 19.000 -1.340 0.000 0.818 326 A HN 0.575 nan 8.150 nan 0.000 0.443 327 V N -0.333 119.562 119.914 -0.033 0.000 2.427 327 V HA -0.265 3.867 4.120 0.020 0.000 0.248 327 V C 2.291 178.517 176.094 0.220 0.000 1.051 327 V CA 2.689 65.075 62.300 0.142 0.000 1.048 327 V CB -0.758 31.198 31.823 0.222 0.000 0.666 327 V HN 0.832 nan 8.190 nan 0.000 0.456 328 H N -0.488 118.648 119.070 0.110 0.000 2.326 328 H HA -0.083 4.485 4.556 0.020 0.000 0.301 328 H C 2.176 177.625 175.328 0.202 0.000 1.081 328 H CA 1.319 57.473 56.048 0.178 0.000 1.334 328 H CB -0.309 29.535 29.762 0.138 0.000 1.385 328 H HN 0.506 nan 8.280 nan 0.000 0.504 329 G N 0.959 109.828 108.800 0.115 0.000 2.442 329 G HA2 -0.229 3.743 3.960 0.020 0.000 0.219 329 G HA3 -0.229 3.743 3.960 0.020 0.000 0.219 329 G C 1.771 176.749 174.900 0.131 0.000 1.141 329 G CA 0.958 46.113 45.100 0.092 0.000 0.763 329 G HN 0.400 nan 8.290 nan 0.000 0.554 330 I N 0.974 121.623 120.570 0.131 0.000 2.142 330 I HA -0.195 3.987 4.170 0.020 0.000 0.240 330 I C 2.997 179.176 176.117 0.103 0.000 1.078 330 I CA 1.436 62.804 61.300 0.114 0.000 1.343 330 I CB -0.341 37.730 38.000 0.117 0.000 1.046 330 I HN 0.194 nan 8.210 nan 0.000 0.405 331 V N -1.524 118.475 119.914 0.141 0.000 2.515 331 V HA -0.176 3.956 4.120 0.020 0.000 0.250 331 V C 2.202 178.346 176.094 0.083 0.000 1.058 331 V CA 1.525 63.885 62.300 0.101 0.000 1.064 331 V CB -0.752 31.142 31.823 0.120 0.000 0.675 331 V HN 0.365 nan 8.190 nan 0.000 0.461 332 E N 0.017 120.301 120.200 0.140 0.000 2.047 332 E HA -0.190 4.172 4.350 0.020 0.000 0.191 332 E C 2.344 178.992 176.600 0.081 0.000 0.987 332 E CA 1.700 58.163 56.400 0.106 0.000 0.799 332 E CB -0.688 29.078 29.700 0.110 0.000 0.752 332 E HN 0.762 nan 8.360 nan 0.000 0.449 333 C N 1.006 120.340 119.300 0.057 0.000 2.432 333 C HA -0.088 4.384 4.460 0.020 0.000 0.277 333 C C 2.768 177.721 174.990 -0.060 0.000 1.249 333 C CA 0.544 59.574 59.018 0.019 0.000 1.725 333 C CB -1.133 26.636 27.740 0.047 0.000 2.028 333 C HN 0.323 nan 8.230 nan 0.000 0.477 334 L N -0.447 120.701 121.223 -0.124 0.000 2.109 334 L HA -0.007 4.345 4.340 0.020 0.000 0.207 334 L C 2.472 178.980 176.870 -0.604 0.000 1.086 334 L CA 1.646 56.210 54.840 -0.459 0.000 0.760 334 L CB -0.904 40.883 42.059 -0.453 0.000 0.910 334 L HN 0.408 nan 8.230 nan 0.000 0.437 335 F N 1.025 120.756 119.950 -0.365 0.000 2.095 335 F HA -0.263 4.276 4.527 0.020 0.000 0.298 335 F C 2.838 178.547 175.800 -0.152 0.000 1.104 335 F CA 1.666 59.529 58.000 -0.227 0.000 1.232 335 F CB -0.204 38.691 39.000 -0.175 0.000 0.987 335 F HN -0.125 nan 8.300 nan 0.000 0.475 336 R N 0.385 120.895 120.500 0.017 0.000 2.073 336 R HA -0.201 4.151 4.340 0.020 0.000 0.234 336 R C 2.636 178.860 176.300 -0.127 0.000 1.134 336 R CA 1.738 57.817 56.100 -0.034 0.000 0.952 336 R CB -0.458 29.863 30.300 0.036 0.000 0.850 336 R HN 0.317 nan 8.270 nan 0.000 0.433 337 R N -0.563 119.849 120.500 -0.145 0.000 2.083 337 R HA -0.192 4.160 4.340 0.020 0.000 0.237 337 R C 1.955 178.246 176.300 -0.014 0.000 1.137 337 R CA 1.803 57.845 56.100 -0.096 0.000 0.951 337 R CB -0.402 29.832 30.300 -0.109 0.000 0.851 337 R HN 0.262 nan 8.270 nan 0.000 0.434 338 Y N 1.001 121.198 120.300 -0.172 0.000 2.145 338 Y HA -0.164 4.398 4.550 0.020 0.000 0.286 338 Y C 2.819 178.560 175.900 -0.265 0.000 1.145 338 Y CA 1.690 59.659 58.100 -0.218 0.000 1.148 338 Y CB -1.288 37.022 38.460 -0.252 0.000 0.981 338 Y HN 0.314 nan 8.280 nan 0.000 0.507 339 T N -2.273 112.145 114.554 -0.227 0.000 2.867 339 T HA -0.137 4.225 4.350 0.020 0.000 0.268 339 T C 1.602 176.214 174.700 -0.147 0.000 1.057 339 T CA 1.388 63.323 62.100 -0.275 0.000 1.136 339 T CB -0.336 68.237 68.868 -0.493 0.000 0.874 339 T HN 0.374 nan 8.240 nan 0.000 0.466 340 E N 1.296 121.430 120.200 -0.111 0.000 2.110 340 E HA -0.033 4.329 4.350 0.020 0.000 0.193 340 E C 1.935 178.504 176.600 -0.052 0.000 0.988 340 E CA 1.180 57.540 56.400 -0.067 0.000 0.804 340 E CB -0.088 29.581 29.700 -0.051 0.000 0.745 340 E HN 0.466 nan 8.360 nan 0.000 0.458 341 S N -0.905 114.767 115.700 -0.046 0.000 2.650 341 S HA 0.137 4.619 4.470 0.020 0.000 0.219 341 S C 1.139 175.707 174.600 -0.052 0.000 0.960 341 S CA 0.495 58.671 58.200 -0.041 0.000 0.925 341 S CB 0.691 63.874 63.200 -0.029 0.000 0.775 341 S HN 0.522 nan 8.310 nan 0.000 0.525 342 G N 1.330 110.092 108.800 -0.063 0.000 2.213 342 G HA2 -0.254 3.718 3.960 0.020 0.000 0.226 342 G HA3 -0.254 3.718 3.960 0.020 0.000 0.226 342 G C 0.132 174.984 174.900 -0.079 0.000 0.992 342 G CA -0.042 45.020 45.100 -0.063 0.000 0.632 342 G HN 0.469 nan 8.290 nan 0.000 0.511 343 M N 3.088 122.627 119.600 -0.102 0.000 2.239 343 M HA 0.469 4.961 4.480 0.020 0.000 0.348 343 M C 1.358 177.583 176.300 -0.125 0.000 1.239 343 M CA 0.378 55.602 55.300 -0.125 0.000 1.114 343 M CB 0.581 33.078 32.600 -0.171 0.000 1.641 343 M HN 0.695 nan 8.290 nan 0.000 0.453 344 S N 3.320 118.963 115.700 -0.095 0.000 2.573 344 S HA 0.038 4.520 4.470 0.020 0.000 0.277 344 S C 0.669 175.222 174.600 -0.079 0.000 1.346 344 S CA -0.259 57.899 58.200 -0.071 0.000 1.034 344 S CB 0.734 63.911 63.200 -0.040 0.000 0.879 344 S HN 0.857 nan 8.310 nan 0.000 0.528 345 E N 0.998 121.174 120.200 -0.041 0.000 2.085 345 E HA -0.226 4.136 4.350 0.020 0.000 0.194 345 E C 1.499 178.198 176.600 0.166 0.000 0.994 345 E CA 1.668 58.099 56.400 0.052 0.000 0.801 345 E CB -0.249 29.545 29.700 0.157 0.000 0.743 345 E HN 0.926 nan 8.360 nan 0.000 0.453 346 D N 0.324 120.776 120.400 0.087 0.000 2.092 346 D HA -0.191 4.461 4.640 0.020 0.000 0.193 346 D C 1.872 178.237 176.300 0.109 0.000 0.994 346 D CA 0.832 54.885 54.000 0.089 0.000 0.828 346 D CB 0.007 40.827 40.800 0.034 0.000 0.963 346 D HN 0.005 nan 8.370 nan 0.000 0.450 347 L N 0.323 121.567 121.223 0.035 0.000 2.093 347 L HA 0.116 4.468 4.340 0.020 0.000 0.208 347 L C 2.247 179.105 176.870 -0.020 0.000 1.085 347 L CA 1.767 56.598 54.840 -0.014 0.000 0.755 347 L CB -1.109 40.905 42.059 -0.076 0.000 0.904 347 L HN 0.166 nan 8.230 nan 0.000 0.435 348 A N -1.791 121.027 122.820 -0.003 0.000 1.933 348 A HA -0.294 4.038 4.320 0.020 0.000 0.218 348 A C 2.292 180.035 177.584 0.264 0.000 1.175 348 A CA 1.779 53.841 52.037 0.042 0.000 0.628 348 A CB -1.006 17.809 19.000 -0.308 0.000 0.814 348 A HN 0.542 nan 8.150 nan 0.000 0.444 349 Y N 0.554 121.006 120.300 0.253 0.000 2.163 349 Y HA -0.151 4.411 4.550 0.020 0.000 0.288 349 Y C 2.295 178.246 175.900 0.086 0.000 1.136 349 Y CA 2.194 60.402 58.100 0.180 0.000 1.147 349 Y CB -0.157 38.350 38.460 0.077 0.000 0.987 349 Y HN 0.251 nan 8.280 nan 0.000 0.509 350 K N -0.149 120.367 120.400 0.192 0.000 2.057 350 K HA -0.177 4.155 4.320 0.020 0.000 0.207 350 K C 1.546 178.157 176.600 0.019 0.000 1.049 350 K CA 1.458 57.804 56.287 0.099 0.000 0.931 350 K CB -0.211 32.346 32.500 0.095 0.000 0.714 350 K HN 0.285 nan 8.250 nan 0.000 0.440 351 N N 0.133 118.822 118.700 -0.018 0.000 2.550 351 N HA -0.069 4.683 4.740 0.020 0.000 0.186 351 N C 1.363 176.943 175.510 0.116 0.000 1.110 351 N CA 1.320 54.334 53.050 -0.059 0.000 0.912 351 N CB 0.215 38.397 38.487 -0.508 0.000 0.968 351 N HN 0.416 nan 8.380 nan 0.000 0.448 352 T N -3.504 111.084 114.554 0.058 0.000 3.499 352 T HA 0.135 4.497 4.350 0.020 0.000 0.227 352 T C 1.910 176.554 174.700 -0.094 0.000 0.946 352 T CA 0.189 62.308 62.100 0.033 0.000 1.368 352 T CB -0.533 68.337 68.868 0.002 0.000 1.227 352 T HN -0.199 nan 8.240 nan 0.000 0.398 353 V N 2.579 122.311 119.914 -0.303 0.000 2.307 353 V HA -0.094 4.038 4.120 0.020 0.000 0.245 353 V C 2.990 178.997 176.094 -0.145 0.000 1.045 353 V CA 1.938 64.058 62.300 -0.301 0.000 1.024 353 V CB -0.758 30.670 31.823 -0.658 0.000 0.651 353 V HN 0.475 nan 8.190 nan 0.000 0.449 354 E N -0.476 119.640 120.200 -0.140 0.000 2.110 354 E HA -0.230 4.132 4.350 0.020 0.000 0.193 354 E C 2.308 178.953 176.600 0.075 0.000 0.988 354 E CA 1.614 58.049 56.400 0.058 0.000 0.804 354 E CB -0.853 28.911 29.700 0.106 0.000 0.745 354 E HN 0.697 nan 8.360 nan 0.000 0.458 355 C N 0.903 120.226 119.300 0.038 0.000 2.442 355 C HA -0.105 4.367 4.460 0.020 0.000 0.279 355 C C 2.748 177.742 174.990 0.008 0.000 1.237 355 C CA 0.507 59.560 59.018 0.058 0.000 1.722 355 C CB -1.120 26.682 27.740 0.103 0.000 2.056 355 C HN 0.332 nan 8.230 nan 0.000 0.469 356 I N 1.483 122.011 120.570 -0.070 0.000 2.179 356 I HA -0.164 4.018 4.170 0.020 0.000 0.242 356 I C 2.720 178.751 176.117 -0.142 0.000 1.088 356 I CA 2.261 63.421 61.300 -0.233 0.000 1.357 356 I CB -0.523 37.233 38.000 -0.406 0.000 1.051 356 I HN 0.614 nan 8.210 nan 0.000 0.409 357 T N -2.118 112.422 114.554 -0.023 0.000 3.088 357 T HA 0.144 4.506 4.350 0.020 0.000 0.259 357 T C 1.262 175.997 174.700 0.059 0.000 1.122 357 T CA 0.537 62.674 62.100 0.061 0.000 1.095 357 T CB -0.240 68.730 68.868 0.170 0.000 0.930 357 T HN 0.377 nan 8.240 nan 0.000 0.508 358 G N 0.859 109.694 108.800 0.058 0.000 2.992 358 G HA2 0.272 4.244 3.960 0.020 0.000 0.201 358 G HA3 0.272 4.244 3.960 0.020 0.000 0.201 358 G C 1.193 176.101 174.900 0.015 0.000 2.057 358 G CA 0.256 45.367 45.100 0.019 0.000 0.800 358 G HN 0.180 nan 8.290 nan 0.000 0.700 359 V N 1.018 120.954 119.914 0.037 0.000 2.324 359 V HA -0.188 3.944 4.120 0.020 0.000 0.250 359 V C 2.782 178.910 176.094 0.056 0.000 1.060 359 V CA 2.178 64.504 62.300 0.044 0.000 1.042 359 V CB -0.558 31.298 31.823 0.055 0.000 0.650 359 V HN 0.466 nan 8.190 nan 0.000 0.450 360 I N -0.335 120.269 120.570 0.056 0.000 2.163 360 I HA -0.224 3.958 4.170 0.020 0.000 0.243 360 I C 2.638 178.814 176.117 0.098 0.000 1.085 360 I CA 2.041 63.390 61.300 0.083 0.000 1.347 360 I CB -0.571 37.448 38.000 0.032 0.000 1.044 360 I HN 0.316 nan 8.210 nan 0.000 0.408 361 S N 0.245 115.981 115.700 0.060 0.000 2.368 361 S HA -0.208 4.274 4.470 0.020 0.000 0.224 361 S C 1.998 176.645 174.600 0.079 0.000 1.029 361 S CA 1.279 59.531 58.200 0.086 0.000 0.988 361 S CB -0.201 63.037 63.200 0.063 0.000 0.838 361 S HN 0.324 nan 8.310 nan 0.000 0.462 362 K N 0.687 121.117 120.400 0.049 0.000 2.057 362 K HA -0.108 4.224 4.320 0.020 0.000 0.207 362 K C 2.025 178.658 176.600 0.056 0.000 1.049 362 K CA 1.627 57.938 56.287 0.040 0.000 0.931 362 K CB -0.278 32.231 32.500 0.016 0.000 0.714 362 K HN 0.284 nan 8.250 nan 0.000 0.440 363 T N 1.389 115.983 114.554 0.067 0.000 2.737 363 T HA -0.074 4.288 4.350 0.020 0.000 0.265 363 T C 1.825 176.581 174.700 0.093 0.000 1.038 363 T CA 1.358 63.502 62.100 0.073 0.000 1.144 363 T CB -0.117 68.798 68.868 0.078 0.000 0.866 363 T HN 0.181 nan 8.240 nan 0.000 0.434 364 I N 1.174 121.818 120.570 0.124 0.000 2.361 364 I HA -0.164 4.018 4.170 0.020 0.000 0.251 364 I C 2.777 178.968 176.117 0.124 0.000 1.133 364 I CA 0.820 62.209 61.300 0.149 0.000 1.413 364 I CB -0.370 37.751 38.000 0.201 0.000 1.073 364 I HN 0.258 nan 8.210 nan 0.000 0.424 365 S N 0.503 116.267 115.700 0.106 0.000 2.348 365 S HA -0.202 4.280 4.470 0.020 0.000 0.221 365 S C 2.034 176.681 174.600 0.079 0.000 1.033 365 S CA 2.442 60.698 58.200 0.093 0.000 1.010 365 S CB -0.312 62.935 63.200 0.079 0.000 0.891 365 S HN 0.609 nan 8.310 nan 0.000 0.442 366 T N -2.363 112.231 114.554 0.066 0.000 2.990 366 T HA 0.371 4.733 4.350 0.020 0.000 0.249 366 T C 1.451 176.178 174.700 0.046 0.000 1.039 366 T CA -0.167 61.965 62.100 0.052 0.000 1.036 366 T CB 0.037 68.929 68.868 0.040 0.000 0.994 366 T HN 0.373 nan 8.240 nan 0.000 0.489 367 K N 0.675 121.106 120.400 0.052 0.000 2.399 367 K HA 0.530 4.862 4.320 0.020 0.000 0.196 367 K C 0.984 177.614 176.600 0.050 0.000 1.117 367 K CA 0.236 56.547 56.287 0.041 0.000 0.965 367 K CB 1.019 33.539 32.500 0.033 0.000 0.983 367 K HN 0.482 nan 8.250 nan 0.000 0.531 368 G N 1.226 110.074 108.800 0.081 0.000 2.661 368 G HA2 -0.250 3.722 3.960 0.020 0.000 0.685 368 G HA3 -0.250 3.722 3.960 0.020 0.000 0.685 368 G C 0.324 175.299 174.900 0.124 0.000 1.298 368 G CA -0.382 44.784 45.100 0.110 0.000 0.855 368 G HN -0.008 nan 8.290 nan 0.000 0.560 369 M N 0.096 119.802 119.600 0.177 0.000 2.229 369 M HA 0.070 4.562 4.480 0.020 0.000 0.264 369 M C 2.642 179.013 176.300 0.118 0.000 1.063 369 M CA 1.414 56.863 55.300 0.247 0.000 1.114 369 M CB -0.304 32.588 32.600 0.487 0.000 1.387 369 M HN 0.491 nan 8.290 nan 0.000 0.420 370 L N -0.420 120.700 121.223 -0.171 0.000 2.056 370 L HA -0.123 4.229 4.340 0.020 0.000 0.207 370 L C 2.832 179.676 176.870 -0.044 0.000 1.078 370 L CA 1.059 55.752 54.840 -0.246 0.000 0.749 370 L CB -0.944 40.877 42.059 -0.397 0.000 0.901 370 L HN 0.276 nan 8.230 nan 0.000 0.433 371 A N 0.096 122.905 122.820 -0.019 0.000 1.933 371 A HA -0.212 4.120 4.320 0.020 0.000 0.218 371 A C 2.223 179.823 177.584 0.027 0.000 1.175 371 A CA 1.536 53.575 52.037 0.004 0.000 0.628 371 A CB -0.603 18.403 19.000 0.011 0.000 0.814 371 A HN 0.315 nan 8.150 nan 0.000 0.444 372 L N -1.576 119.688 121.223 0.069 0.000 1.994 372 L HA -0.162 4.190 4.340 0.020 0.000 0.208 372 L C 2.345 179.231 176.870 0.027 0.000 1.071 372 L CA 2.511 57.400 54.840 0.082 0.000 0.745 372 L CB -0.906 41.250 42.059 0.162 0.000 0.892 372 L HN 0.529 nan 8.230 nan 0.000 0.431 373 Y N 0.384 120.616 120.300 -0.114 0.000 2.165 373 Y HA -0.267 4.295 4.550 0.020 0.000 0.286 373 Y C 2.251 178.027 175.900 -0.207 0.000 1.155 373 Y CA 2.096 60.016 58.100 -0.300 0.000 1.164 373 Y CB -0.307 37.978 38.460 -0.291 0.000 0.978 373 Y HN 0.364 nan 8.280 nan 0.000 0.513 374 N N -0.215 118.451 118.700 -0.058 0.000 2.459 374 N HA -0.114 4.638 4.740 0.020 0.000 0.181 374 N C 1.786 177.216 175.510 -0.134 0.000 1.046 374 N CA 1.224 54.209 53.050 -0.108 0.000 0.904 374 N CB -0.405 38.069 38.487 -0.022 0.000 0.964 374 N HN 0.533 nan 8.380 nan 0.000 0.444 375 S N -0.427 115.206 115.700 -0.111 0.000 2.558 375 S HA 0.133 4.615 4.470 0.020 0.000 0.217 375 S C 0.838 175.373 174.600 -0.109 0.000 0.975 375 S CA -0.238 57.913 58.200 -0.081 0.000 0.912 375 S CB -0.151 63.029 63.200 -0.034 0.000 0.776 375 S HN 0.089 nan 8.310 nan 0.000 0.526 376 L N 2.869 123.976 121.223 -0.194 0.000 2.436 376 L HA 0.358 4.710 4.340 0.020 0.000 0.265 376 L C 1.067 177.826 176.870 -0.186 0.000 1.168 376 L CA -0.610 54.111 54.840 -0.198 0.000 0.815 376 L CB 0.737 42.602 42.059 -0.324 0.000 1.109 376 L HN 0.311 nan 8.230 nan 0.000 0.462 377 S N 0.282 115.905 115.700 -0.128 0.000 2.634 377 S HA 0.125 4.607 4.470 0.020 0.000 0.261 377 S C 0.857 175.383 174.600 -0.123 0.000 1.271 377 S CA -0.666 57.473 58.200 -0.102 0.000 0.985 377 S CB 0.996 64.158 63.200 -0.063 0.000 0.968 377 S HN 0.579 nan 8.310 nan 0.000 0.568 378 E N 0.620 120.767 120.200 -0.089 0.000 2.077 378 E HA -0.142 4.220 4.350 0.020 0.000 0.193 378 E C 1.887 178.454 176.600 -0.056 0.000 0.989 378 E CA 1.550 57.905 56.400 -0.076 0.000 0.800 378 E CB -0.516 29.157 29.700 -0.046 0.000 0.746 378 E HN 0.851 nan 8.360 nan 0.000 0.452 379 E N 0.369 120.544 120.200 -0.042 0.000 2.106 379 E HA -0.075 4.287 4.350 0.020 0.000 0.192 379 E C 2.072 178.656 176.600 -0.026 0.000 0.984 379 E CA 1.328 57.714 56.400 -0.023 0.000 0.806 379 E CB -0.662 29.026 29.700 -0.019 0.000 0.750 379 E HN 0.239 nan 8.360 nan 0.000 0.458 380 G N 0.727 109.494 108.800 -0.055 0.000 2.442 380 G HA2 -0.308 3.664 3.960 0.020 0.000 0.219 380 G HA3 -0.308 3.664 3.960 0.020 0.000 0.219 380 G C 1.466 176.344 174.900 -0.036 0.000 1.141 380 G CA 1.019 46.085 45.100 -0.057 0.000 0.763 380 G HN 0.272 nan 8.290 nan 0.000 0.554 381 K N 0.417 120.743 120.400 -0.123 0.000 2.097 381 K HA -0.045 4.287 4.320 0.020 0.000 0.206 381 K C 2.519 179.188 176.600 0.115 0.000 1.049 381 K CA 1.141 57.342 56.287 -0.143 0.000 0.933 381 K CB -0.099 32.208 32.500 -0.323 0.000 0.717 381 K HN 0.241 nan 8.250 nan 0.000 0.442 382 K N 0.739 121.186 120.400 0.078 0.000 2.057 382 K HA -0.130 4.202 4.320 0.020 0.000 0.206 382 K C 1.631 178.318 176.600 0.144 0.000 1.050 382 K CA 1.460 57.813 56.287 0.111 0.000 0.935 382 K CB -0.049 32.492 32.500 0.069 0.000 0.715 382 K HN 0.125 nan 8.250 nan 0.000 0.439 383 D N 0.602 121.080 120.400 0.129 0.000 2.117 383 D HA -0.160 4.492 4.640 0.020 0.000 0.197 383 D C 1.682 178.088 176.300 0.177 0.000 0.987 383 D CA 0.871 54.971 54.000 0.167 0.000 0.829 383 D CB -0.312 40.548 40.800 0.099 0.000 0.961 383 D HN 0.073 nan 8.370 nan 0.000 0.460 384 F N 1.771 121.736 119.950 0.026 0.000 2.095 384 F HA -0.228 4.311 4.527 0.020 0.000 0.298 384 F C 2.369 178.201 175.800 0.052 0.000 1.104 384 F CA 1.640 59.656 58.000 0.027 0.000 1.232 384 F CB -0.248 38.801 39.000 0.083 0.000 0.987 384 F HN -0.094 nan 8.300 nan 0.000 0.475 385 Q N 0.125 120.150 119.800 0.376 0.000 2.096 385 Q HA -0.198 4.154 4.340 0.020 0.000 0.204 385 Q C 2.487 178.538 176.000 0.085 0.000 0.982 385 Q CA 1.644 57.586 55.803 0.232 0.000 0.850 385 Q CB -0.559 28.319 28.738 0.233 0.000 0.901 385 Q HN 0.571 nan 8.270 nan 0.000 0.422 386 A N 1.024 123.895 122.820 0.085 0.000 1.877 386 A HA -0.140 4.192 4.320 0.020 0.000 0.216 386 A C 2.286 179.848 177.584 -0.037 0.000 1.186 386 A CA 1.656 53.744 52.037 0.086 0.000 0.620 386 A CB -0.859 18.253 19.000 0.187 0.000 0.822 386 A HN 0.408 nan 8.150 nan 0.000 0.443 387 A N -1.541 121.094 122.820 -0.309 0.000 1.873 387 A HA -0.087 4.245 4.320 0.020 0.000 0.215 387 A C 2.174 179.504 177.584 -0.423 0.000 1.186 387 A CA 1.687 53.274 52.037 -0.748 0.000 0.616 387 A CB -0.913 17.256 19.000 -1.386 0.000 0.823 387 A HN 0.674 nan 8.150 nan 0.000 0.442 388 Y N 0.809 120.786 120.300 -0.538 0.000 2.097 388 Y HA -0.210 4.352 4.550 0.020 0.000 0.282 388 Y C 3.000 178.764 175.900 -0.226 0.000 1.152 388 Y CA 1.810 59.633 58.100 -0.461 0.000 1.136 388 Y CB -0.668 37.424 38.460 -0.612 0.000 0.975 388 Y HN 0.324 nan 8.280 nan 0.000 0.498 389 S N -0.280 115.505 115.700 0.142 0.000 2.370 389 S HA -0.239 4.243 4.470 0.020 0.000 0.226 389 S C 2.166 176.812 174.600 0.076 0.000 1.033 389 S CA 1.497 59.771 58.200 0.123 0.000 1.011 389 S CB -0.796 62.465 63.200 0.101 0.000 0.852 389 S HN 0.603 nan 8.310 nan 0.000 0.457 390 A N -0.120 122.722 122.820 0.037 0.000 2.016 390 A HA 0.157 4.489 4.320 0.020 0.000 0.217 390 A C 2.268 179.873 177.584 0.035 0.000 1.162 390 A CA 1.480 53.554 52.037 0.061 0.000 0.662 390 A CB -0.461 18.586 19.000 0.078 0.000 0.812 390 A HN 0.551 nan 8.150 nan 0.000 0.450 391 S N -2.041 113.624 115.700 -0.059 0.000 2.470 391 S HA 0.044 4.526 4.470 0.020 0.000 0.222 391 S C 1.593 176.124 174.600 -0.115 0.000 1.024 391 S CA 0.328 58.474 58.200 -0.089 0.000 0.931 391 S CB -0.459 62.631 63.200 -0.184 0.000 0.791 391 S HN 0.636 nan 8.310 nan 0.000 0.513 392 Y N 1.924 122.019 120.300 -0.342 0.000 2.030 392 Y HA -0.317 4.244 4.550 0.020 0.000 0.274 392 Y C 1.983 177.736 175.900 -0.246 0.000 1.153 392 Y CA 1.809 59.647 58.100 -0.437 0.000 1.115 392 Y CB -0.580 37.523 38.460 -0.595 0.000 0.969 392 Y HN 0.203 nan 8.280 nan 0.000 0.488 393 Y N -0.683 119.661 120.300 0.075 0.000 2.163 393 Y HA -0.086 4.476 4.550 0.020 0.000 0.288 393 Y C -0.370 175.529 175.900 -0.003 0.000 1.136 393 Y CA 1.230 59.343 58.100 0.022 0.000 1.147 393 Y CB -2.205 36.329 38.460 0.123 0.000 0.987 393 Y HN 0.206 nan 8.280 nan 0.000 0.509 394 P HA -0.125 nan 4.420 nan 0.000 0.216 394 P C 1.758 179.125 177.300 0.112 0.000 1.150 394 P CA 2.243 65.419 63.100 0.127 0.000 0.837 394 P CB 0.050 31.817 31.700 0.113 0.000 0.786 395 S N -0.909 114.838 115.700 0.078 0.000 2.356 395 S HA -0.182 4.300 4.470 0.020 0.000 0.223 395 S C 1.911 176.596 174.600 0.142 0.000 1.032 395 S CA 1.365 59.659 58.200 0.157 0.000 1.005 395 S CB -0.983 62.209 63.200 -0.014 0.000 0.867 395 S HN 0.161 nan 8.310 nan 0.000 0.449 396 M N 1.562 121.144 119.600 -0.030 0.000 2.108 396 M HA -0.192 4.300 4.480 0.020 0.000 0.261 396 M C 1.903 178.298 176.300 0.158 0.000 1.066 396 M CA 1.788 57.084 55.300 -0.006 0.000 1.107 396 M CB -0.284 32.244 32.600 -0.120 0.000 1.356 396 M HN 0.158 nan 8.290 nan 0.000 0.406 397 D N 0.607 121.105 120.400 0.164 0.000 2.106 397 D HA -0.205 4.447 4.640 0.020 0.000 0.191 397 D C 1.796 178.184 176.300 0.147 0.000 0.997 397 D CA 1.731 55.835 54.000 0.173 0.000 0.834 397 D CB -0.158 40.712 40.800 0.116 0.000 0.956 397 D HN 0.357 nan 8.370 nan 0.000 0.448 398 I N 0.707 121.322 120.570 0.075 0.000 2.252 398 I HA -0.194 3.988 4.170 0.020 0.000 0.245 398 I C 2.727 178.905 176.117 0.102 0.000 1.102 398 I CA 0.529 61.812 61.300 -0.029 0.000 1.385 398 I CB -1.215 36.455 38.000 -0.551 0.000 1.064 398 I HN 0.139 nan 8.210 nan 0.000 0.414 399 L N -0.544 120.844 121.223 0.274 0.000 2.042 399 L HA -0.283 4.069 4.340 0.020 0.000 0.210 399 L C 2.724 179.857 176.870 0.440 0.000 1.076 399 L CA 1.455 56.561 54.840 0.444 0.000 0.749 399 L CB -0.870 41.451 42.059 0.437 0.000 0.893 399 L HN 0.177 nan 8.230 nan 0.000 0.432 400 Y N 1.077 121.463 120.300 0.144 0.000 2.145 400 Y HA -0.296 4.266 4.550 0.020 0.000 0.286 400 Y C 2.581 178.537 175.900 0.094 0.000 1.145 400 Y CA 1.897 60.039 58.100 0.070 0.000 1.148 400 Y CB -0.499 37.983 38.460 0.037 0.000 0.981 400 Y HN 0.330 nan 8.280 nan 0.000 0.507 401 E N -0.942 119.346 120.200 0.147 0.000 2.031 401 E HA -0.258 4.104 4.350 0.020 0.000 0.193 401 E C 2.556 179.198 176.600 0.070 0.000 0.994 401 E CA 1.695 58.136 56.400 0.070 0.000 0.800 401 E CB -0.615 29.170 29.700 0.141 0.000 0.752 401 E HN 0.488 nan 8.360 nan 0.000 0.447 402 C N 0.167 119.416 119.300 -0.085 0.000 2.413 402 C HA -0.190 4.282 4.460 0.020 0.000 0.276 402 C C 2.613 177.573 174.990 -0.050 0.000 1.236 402 C CA 1.280 60.014 59.018 -0.474 0.000 1.735 402 C CB -1.431 25.815 27.740 -0.823 0.000 2.031 402 C HN 0.697 nan 8.230 nan 0.000 0.474 403 Y N 1.669 122.004 120.300 0.059 0.000 2.128 403 Y HA -0.155 4.406 4.550 0.019 0.000 0.284 403 Y C 2.429 178.313 175.900 -0.026 0.000 1.154 403 Y CA 2.429 60.483 58.100 -0.076 0.000 1.149 403 Y CB -0.532 37.682 38.460 -0.410 0.000 0.976 403 Y HN 0.473 nan 8.280 nan 0.000 0.505 404 E N -0.517 119.822 120.200 0.231 0.000 2.150 404 E HA -0.202 4.161 4.350 0.020 0.000 0.193 404 E C 1.609 178.239 176.600 0.050 0.000 0.985 404 E CA 1.168 57.661 56.400 0.154 0.000 0.814 404 E CB -0.132 29.633 29.700 0.108 0.000 0.752 404 E HN 0.547 nan 8.360 nan 0.000 0.466 405 D N 0.180 120.608 120.400 0.046 0.000 2.178 405 D HA -0.094 4.558 4.640 0.020 0.000 0.202 405 D C 1.994 178.306 176.300 0.019 0.000 0.974 405 D CA 0.559 54.597 54.000 0.064 0.000 0.841 405 D CB 0.055 40.952 40.800 0.162 0.000 0.953 405 D HN 0.012 nan 8.370 nan 0.000 0.478 406 V N 1.048 120.934 119.914 -0.047 0.000 2.379 406 V HA -0.134 3.998 4.120 0.020 0.000 0.245 406 V C 2.450 178.518 176.094 -0.043 0.000 1.044 406 V CA 1.639 63.903 62.300 -0.061 0.000 1.036 406 V CB -0.614 31.138 31.823 -0.118 0.000 0.664 406 V HN 0.164 nan 8.190 nan 0.000 0.453 407 A N 0.633 123.372 122.820 -0.135 0.000 1.969 407 A HA -0.154 4.178 4.320 0.020 0.000 0.218 407 A C 2.479 180.083 177.584 0.033 0.000 1.169 407 A CA 1.905 53.914 52.037 -0.047 0.000 0.635 407 A CB -0.568 18.400 19.000 -0.053 0.000 0.810 407 A HN 0.662 nan 8.150 nan 0.000 0.445 408 S N -2.159 113.551 115.700 0.017 0.000 2.461 408 S HA 0.332 4.814 4.470 0.020 0.000 0.228 408 S C 1.543 176.140 174.600 -0.005 0.000 1.005 408 S CA 1.304 59.513 58.200 0.016 0.000 0.942 408 S CB -0.139 63.072 63.200 0.019 0.000 0.776 408 S HN 1.846 nan 8.310 nan 0.000 0.514 409 G N 0.167 108.953 108.800 -0.024 0.000 2.218 409 G HA2 -0.273 3.699 3.960 0.020 0.000 0.216 409 G HA3 -0.273 3.699 3.960 0.020 0.000 0.216 409 G C 1.050 175.919 174.900 -0.051 0.000 0.994 409 G CA 0.416 45.472 45.100 -0.074 0.000 0.637 409 G HN 0.496 nan 8.290 nan 0.000 0.505 410 S N 0.321 116.016 115.700 -0.008 0.000 2.359 410 S HA -0.081 4.401 4.470 0.020 0.000 0.224 410 S C 1.922 176.545 174.600 0.039 0.000 1.035 410 S CA 2.037 60.249 58.200 0.020 0.000 1.018 410 S CB -0.157 63.070 63.200 0.046 0.000 0.876 410 S HN 0.579 nan 8.310 nan 0.000 0.448 411 E N 1.114 121.349 120.200 0.058 0.000 2.106 411 E HA 0.008 4.370 4.350 0.020 0.000 0.192 411 E C 1.829 178.469 176.600 0.067 0.000 0.984 411 E CA 0.820 57.285 56.400 0.108 0.000 0.806 411 E CB -0.300 29.487 29.700 0.144 0.000 0.750 411 E HN 0.503 nan 8.360 nan 0.000 0.458 412 I N 0.089 120.620 120.570 -0.064 0.000 2.179 412 I HA -0.270 3.912 4.170 0.020 0.000 0.242 412 I C 2.474 178.562 176.117 -0.048 0.000 1.088 412 I CA 1.151 62.312 61.300 -0.231 0.000 1.357 412 I CB -0.198 37.425 38.000 -0.629 0.000 1.051 412 I HN 0.081 nan 8.210 nan 0.000 0.409 413 R N 1.142 121.626 120.500 -0.027 0.000 2.096 413 R HA -0.116 4.236 4.340 0.020 0.000 0.235 413 R C 2.274 178.603 176.300 0.048 0.000 1.127 413 R CA 1.899 58.017 56.100 0.031 0.000 0.968 413 R CB -0.699 29.613 30.300 0.019 0.000 0.861 413 R HN 0.198 nan 8.270 nan 0.000 0.440 414 S N -0.564 115.168 115.700 0.054 0.000 2.382 414 S HA -0.098 4.384 4.470 0.020 0.000 0.228 414 S C 1.905 176.540 174.600 0.058 0.000 1.027 414 S CA 1.333 59.563 58.200 0.051 0.000 0.991 414 S CB -0.247 62.995 63.200 0.070 0.000 0.823 414 S HN 0.152 nan 8.310 nan 0.000 0.469 415 V N 1.397 121.385 119.914 0.123 0.000 2.358 415 V HA -0.117 4.015 4.120 0.020 0.000 0.246 415 V C 2.303 178.435 176.094 0.065 0.000 1.047 415 V CA 1.260 63.641 62.300 0.135 0.000 1.035 415 V CB -0.693 31.308 31.823 0.295 0.000 0.658 415 V HN 0.331 nan 8.190 nan 0.000 0.452 416 V N 0.029 120.013 119.914 0.115 0.000 2.295 416 V HA -0.267 3.865 4.120 0.020 0.000 0.246 416 V C 2.307 178.374 176.094 -0.044 0.000 1.049 416 V CA 2.077 64.391 62.300 0.023 0.000 1.024 416 V CB -0.570 31.256 31.823 0.005 0.000 0.648 416 V HN 0.446 nan 8.190 nan 0.000 0.447 417 L N 0.059 121.264 121.223 -0.029 0.000 2.083 417 L HA -0.133 4.219 4.340 0.020 0.000 0.209 417 L C 2.746 179.543 176.870 -0.123 0.000 1.083 417 L CA 1.453 56.262 54.840 -0.051 0.000 0.752 417 L CB -0.923 41.122 42.059 -0.024 0.000 0.899 417 L HN 0.373 nan 8.230 nan 0.000 0.433 418 A N 0.679 123.404 122.820 -0.159 0.000 1.933 418 A HA -0.127 4.205 4.320 0.020 0.000 0.218 418 A C 2.423 179.566 177.584 -0.734 0.000 1.175 418 A CA 1.732 53.590 52.037 -0.299 0.000 0.628 418 A CB -1.179 17.708 19.000 -0.189 0.000 0.814 418 A HN 0.438 nan 8.150 nan 0.000 0.444 419 G N -0.552 107.877 108.800 -0.619 0.000 2.432 419 G HA2 -0.214 3.758 3.960 0.020 0.000 0.219 419 G HA3 -0.214 3.758 3.960 0.020 0.000 0.219 419 G C 1.732 176.381 174.900 -0.418 0.000 1.135 419 G CA 0.847 45.498 45.100 -0.749 0.000 0.767 419 G HN 0.598 nan 8.290 nan 0.000 0.550 420 R N -0.129 120.256 120.500 -0.191 0.000 2.148 420 R HA 0.096 4.448 4.340 0.020 0.000 0.223 420 R C 2.452 178.792 176.300 0.067 0.000 1.088 420 R CA 0.504 56.614 56.100 0.016 0.000 0.985 420 R CB -0.147 30.154 30.300 0.002 0.000 0.880 420 R HN 0.234 nan 8.270 nan 0.000 0.451 421 R N -0.077 120.379 120.500 -0.074 0.000 2.323 421 R HA -0.002 4.350 4.340 0.020 0.000 0.198 421 R C 0.846 177.255 176.300 0.182 0.000 0.988 421 R CA 0.418 56.558 56.100 0.066 0.000 1.041 421 R CB 0.054 30.387 30.300 0.055 0.000 0.926 421 R HN 0.131 nan 8.270 nan 0.000 0.476 422 F N -0.461 119.492 119.950 0.005 0.000 2.699 422 F HA 0.050 4.589 4.527 0.020 0.000 0.298 422 F C 0.302 175.807 175.800 -0.492 0.000 1.154 422 F CA -0.070 57.782 58.000 -0.247 0.000 1.457 422 F CB -0.380 38.384 39.000 -0.393 0.000 1.106 422 F HN -0.132 nan 8.300 nan 0.000 0.585 423 Y N -0.829 119.575 120.300 0.174 0.000 2.570 423 Y HA 0.391 4.953 4.550 0.020 0.000 0.345 423 Y C 0.406 176.337 175.900 0.052 0.000 1.014 423 Y CA -1.829 56.322 58.100 0.086 0.000 1.063 423 Y CB 0.779 39.280 38.460 0.068 0.000 1.272 423 Y HN -0.197 nan 8.280 nan 0.000 0.477 424 E N 2.535 122.845 120.200 0.182 0.000 2.373 424 E HA 0.320 4.682 4.350 0.020 0.000 0.267 424 E C -0.850 175.813 176.600 0.105 0.000 1.032 424 E CA -0.277 56.181 56.400 0.097 0.000 0.889 424 E CB 0.740 30.470 29.700 0.051 0.000 0.984 424 E HN 0.531 nan 8.360 nan 0.000 0.425 425 K N 0.485 120.936 120.400 0.085 0.000 2.625 425 K HA 0.223 4.555 4.320 0.020 0.000 0.284 425 K C -0.716 175.919 176.600 0.059 0.000 0.984 425 K CA -0.879 55.448 56.287 0.065 0.000 0.865 425 K CB 1.116 33.656 32.500 0.067 0.000 1.468 425 K HN 0.378 nan 8.250 nan 0.000 0.407 426 E N -0.057 120.168 120.200 0.042 0.000 2.722 426 E HA -0.284 4.078 4.350 0.020 0.000 0.265 426 E C 0.582 177.205 176.600 0.039 0.000 1.081 426 E CA 0.930 57.352 56.400 0.037 0.000 0.781 426 E CB -1.802 27.921 29.700 0.038 0.000 1.372 426 E HN 1.166 nan 8.360 nan 0.000 0.423 427 G N -0.603 108.219 108.800 0.037 0.000 2.155 427 G HA2 -0.327 3.645 3.960 0.020 0.000 0.257 427 G HA3 -0.327 3.645 3.960 0.020 0.000 0.257 427 G C 0.170 175.098 174.900 0.045 0.000 0.983 427 G CA 0.730 45.850 45.100 0.034 0.000 0.676 427 G HN 0.272 nan 8.290 nan 0.000 0.528 428 L N 0.968 122.230 121.223 0.065 0.000 2.322 428 L HA 0.605 4.957 4.340 0.020 0.000 0.269 428 L C -1.593 175.318 176.870 0.069 0.000 1.012 428 L CA -2.593 52.307 54.840 0.100 0.000 0.815 428 L CB 1.829 43.982 42.059 0.157 0.000 1.295 428 L HN -0.102 nan 8.230 nan 0.000 0.438 429 P HA 0.163 nan 4.420 nan 0.000 0.274 429 P C -1.084 176.012 177.300 -0.341 0.000 1.256 429 P CA -0.470 62.497 63.100 -0.222 0.000 0.795 429 P CB 0.643 32.094 31.700 -0.416 0.000 1.038 430 A N 0.570 123.158 122.820 -0.386 0.000 2.316 430 A HA 0.541 4.873 4.320 0.020 0.000 0.284 430 A C -0.777 176.469 177.584 -0.564 0.000 1.115 430 A CA -0.239 51.648 52.037 -0.251 0.000 0.812 430 A CB -0.421 18.489 19.000 -0.150 0.000 1.064 430 A HN 0.407 nan 8.150 nan 0.000 0.489 431 F N 2.830 122.823 119.950 0.072 0.000 2.622 431 F HA 0.283 4.822 4.527 0.020 0.000 0.338 431 F C -2.012 173.867 175.800 0.133 0.000 1.334 431 F CA -1.753 56.296 58.000 0.081 0.000 1.179 431 F CB 1.188 40.237 39.000 0.082 0.000 1.471 431 F HN 0.376 nan 8.300 nan 0.000 0.576 432 P HA 0.112 nan 4.420 nan 0.000 0.272 432 P C 0.055 177.283 177.300 -0.120 0.000 1.230 432 P CA -0.292 62.680 63.100 -0.214 0.000 0.788 432 P CB 1.019 32.543 31.700 -0.294 0.000 0.949 433 M N 0.732 120.175 119.600 -0.263 0.000 2.250 433 M HA 0.175 4.667 4.480 0.020 0.000 0.337 433 M C 1.256 177.512 176.300 -0.073 0.000 1.161 433 M CA 0.686 55.931 55.300 -0.091 0.000 1.088 433 M CB 0.021 32.553 32.600 -0.114 0.000 1.639 433 M HN 0.488 nan 8.290 nan 0.000 0.447 434 G N 2.466 111.257 108.800 -0.015 0.000 2.568 434 G HA2 0.461 4.433 3.960 0.020 0.000 0.293 434 G HA3 0.461 4.433 3.960 0.020 0.000 0.293 434 G C -0.854 174.032 174.900 -0.023 0.000 1.347 434 G CA -0.815 44.278 45.100 -0.013 0.000 1.039 434 G HN 0.626 nan 8.290 nan 0.000 0.523 435 K N -0.298 120.091 120.400 -0.017 0.000 2.144 435 K HA 0.327 4.659 4.320 0.020 0.000 0.270 435 K C 0.672 177.262 176.600 -0.016 0.000 1.005 435 K CA -0.253 56.016 56.287 -0.029 0.000 0.932 435 K CB 1.944 34.429 32.500 -0.025 0.000 1.021 435 K HN 0.488 nan 8.250 nan 0.000 0.462 436 I N -1.499 119.037 120.570 -0.056 0.000 4.082 436 I HA 0.124 4.306 4.170 0.020 0.000 0.337 436 I C 0.257 176.298 176.117 -0.128 0.000 1.352 436 I CA -0.148 61.124 61.300 -0.046 0.000 1.097 436 I CB 0.340 38.303 38.000 -0.062 0.000 1.048 436 I HN 0.448 nan 8.210 nan 0.000 0.393 437 D N 0.234 120.541 120.400 -0.155 0.000 2.593 437 D HA 0.038 4.690 4.640 0.020 0.000 0.241 437 D C 1.018 177.367 176.300 0.082 0.000 1.257 437 D CA -0.074 53.819 54.000 -0.179 0.000 0.828 437 D CB 0.165 40.770 40.800 -0.325 0.000 1.049 437 D HN 0.277 nan 8.370 nan 0.000 0.490 438 Q N 0.430 120.287 119.800 0.096 0.000 2.282 438 Q HA 0.111 4.463 4.340 0.020 0.000 0.206 438 Q C 0.736 176.808 176.000 0.120 0.000 0.878 438 Q CA 0.298 56.156 55.803 0.092 0.000 0.944 438 Q CB 0.787 29.554 28.738 0.048 0.000 1.100 438 Q HN 0.505 nan 8.270 nan 0.000 0.509 439 T N -2.961 111.710 114.554 0.195 0.000 2.824 439 T HA 0.295 4.657 4.350 0.020 0.000 0.277 439 T C 1.230 175.978 174.700 0.080 0.000 0.975 439 T CA -0.675 61.518 62.100 0.154 0.000 0.966 439 T CB 1.891 70.879 68.868 0.199 0.000 1.054 439 T HN 0.083 nan 8.240 nan 0.000 0.533 440 R N 0.452 120.961 120.500 0.015 0.000 2.168 440 R HA -0.270 4.082 4.340 0.020 0.000 0.242 440 R C 2.507 178.655 176.300 -0.254 0.000 1.123 440 R CA 2.791 58.858 56.100 -0.054 0.000 0.928 440 R CB -0.757 29.554 30.300 0.018 0.000 0.873 440 R HN 0.923 nan 8.270 nan 0.000 0.434 441 M N -1.569 117.670 119.600 -0.601 0.000 2.296 441 M HA -0.105 4.387 4.480 0.020 0.000 0.265 441 M C 1.380 177.126 176.300 -0.924 0.000 1.064 441 M CA 1.675 56.242 55.300 -1.221 0.000 1.109 441 M CB -0.387 31.060 32.600 -1.922 0.000 1.396 441 M HN 0.226 nan 8.290 nan 0.000 0.430 442 W N 1.225 122.428 121.300 -0.162 0.000 2.576 442 W HA 0.153 4.825 4.660 0.020 0.000 0.270 442 W C 2.517 178.942 176.519 -0.158 0.000 1.255 442 W CA 0.328 57.611 57.345 -0.103 0.000 1.314 442 W CB -0.030 29.399 29.460 -0.051 0.000 1.101 442 W HN 0.188 nan 8.180 nan 0.000 0.595 443 K N 0.559 120.953 120.400 -0.011 0.000 2.057 443 K HA -0.138 4.194 4.320 0.020 0.000 0.206 443 K C 1.734 178.253 176.600 -0.135 0.000 1.050 443 K CA 1.296 57.556 56.287 -0.044 0.000 0.935 443 K CB -0.273 32.214 32.500 -0.022 0.000 0.715 443 K HN -0.044 nan 8.250 nan 0.000 0.439 444 V N 0.686 120.475 119.914 -0.209 0.000 2.343 444 V HA -0.189 3.943 4.120 0.020 0.000 0.247 444 V C 2.354 178.152 176.094 -0.495 0.000 1.051 444 V CA 2.151 64.302 62.300 -0.248 0.000 1.036 444 V CB -0.891 30.834 31.823 -0.164 0.000 0.654 444 V HN 0.603 nan 8.190 nan 0.000 0.451 445 G N -0.526 107.791 108.800 -0.804 0.000 2.440 445 G HA2 -0.258 3.714 3.960 0.020 0.000 0.218 445 G HA3 -0.258 3.714 3.960 0.020 0.000 0.218 445 G C 1.447 176.035 174.900 -0.520 0.000 1.154 445 G CA 0.971 45.305 45.100 -1.276 0.000 0.767 445 G HN 0.582 nan 8.290 nan 0.000 0.552 446 E N 0.227 120.270 120.200 -0.261 0.000 2.077 446 E HA -0.115 4.247 4.350 0.020 0.000 0.193 446 E C 2.586 179.092 176.600 -0.157 0.000 0.989 446 E CA 0.875 57.183 56.400 -0.155 0.000 0.800 446 E CB -0.001 29.644 29.700 -0.093 0.000 0.746 446 E HN 0.186 nan 8.360 nan 0.000 0.452 447 K N 0.540 120.839 120.400 -0.168 0.000 2.057 447 K HA -0.078 4.254 4.320 0.020 0.000 0.206 447 K C 2.252 178.775 176.600 -0.128 0.000 1.050 447 K CA 0.654 56.867 56.287 -0.124 0.000 0.935 447 K CB -0.589 31.850 32.500 -0.102 0.000 0.715 447 K HN 0.061 nan 8.250 nan 0.000 0.439 448 V N 1.674 121.472 119.914 -0.193 0.000 2.343 448 V HA -0.225 3.907 4.120 0.020 0.000 0.247 448 V C 2.423 178.457 176.094 -0.099 0.000 1.051 448 V CA 1.678 63.895 62.300 -0.139 0.000 1.036 448 V CB -0.412 31.301 31.823 -0.183 0.000 0.654 448 V HN 0.303 nan 8.190 nan 0.000 0.451 449 R N 0.574 120.994 120.500 -0.132 0.000 2.148 449 R HA -0.097 4.255 4.340 0.020 0.000 0.223 449 R C 2.547 178.802 176.300 -0.075 0.000 1.088 449 R CA 1.407 57.449 56.100 -0.096 0.000 0.985 449 R CB -0.489 29.744 30.300 -0.111 0.000 0.880 449 R HN 0.707 nan 8.270 nan 0.000 0.451 450 S N 0.616 116.269 115.700 -0.078 0.000 2.419 450 S HA -0.094 4.388 4.470 0.020 0.000 0.233 450 S C 1.804 176.379 174.600 -0.042 0.000 1.016 450 S CA 1.282 59.446 58.200 -0.060 0.000 0.974 450 S CB -0.190 62.974 63.200 -0.059 0.000 0.786 450 S HN 0.256 nan 8.310 nan 0.000 0.492 451 V N -2.092 117.800 119.914 -0.038 0.000 3.276 451 V HA 0.470 4.602 4.120 0.020 0.000 0.319 451 V C 0.455 176.542 176.094 -0.011 0.000 1.427 451 V CA -0.708 61.579 62.300 -0.022 0.000 1.102 451 V CB -0.784 31.027 31.823 -0.020 0.000 1.020 451 V HN 0.363 nan 8.190 nan 0.000 0.456 452 R N 3.294 123.785 120.500 -0.014 0.000 2.267 452 R HA 0.423 4.775 4.340 0.020 0.000 0.319 452 R C -2.126 174.184 176.300 0.015 0.000 1.067 452 R CA -1.238 54.864 56.100 0.004 0.000 0.936 452 R CB 0.816 31.113 30.300 -0.004 0.000 1.006 452 R HN 0.391 nan 8.270 nan 0.000 0.452 453 P HA 0.123 nan 4.420 nan 0.000 0.274 453 P C -0.979 176.351 177.300 0.050 0.000 1.237 453 P CA -0.459 62.660 63.100 0.031 0.000 0.793 453 P CB 1.014 32.732 31.700 0.030 0.000 0.977 454 A N 0.839 123.687 122.820 0.047 0.000 2.445 454 A HA 0.454 4.786 4.320 0.020 0.000 0.242 454 A C 1.357 178.979 177.584 0.063 0.000 1.075 454 A CA 0.528 52.601 52.037 0.061 0.000 0.777 454 A CB -1.115 17.913 19.000 0.046 0.000 1.013 454 A HN 0.970 nan 8.150 nan 0.000 0.493 455 G N 0.859 109.704 108.800 0.075 0.000 2.143 455 G HA2 -0.205 3.767 3.960 0.020 0.000 0.249 455 G HA3 -0.205 3.767 3.960 0.020 0.000 0.249 455 G C 0.045 174.984 174.900 0.065 0.000 0.981 455 G CA 0.332 45.464 45.100 0.055 0.000 0.665 455 G HN 1.046 nan 8.290 nan 0.000 0.528 456 D N 0.198 120.663 120.400 0.107 0.000 2.383 456 D HA 0.286 4.938 4.640 0.020 0.000 0.252 456 D C 1.701 178.075 176.300 0.124 0.000 1.166 456 D CA -0.200 53.871 54.000 0.118 0.000 0.879 456 D CB 0.549 41.435 40.800 0.142 0.000 1.164 456 D HN 0.233 nan 8.370 nan 0.000 0.462 457 L N 3.087 124.358 121.223 0.080 0.000 2.529 457 L HA 0.208 4.560 4.340 0.020 0.000 0.223 457 L C 1.431 178.348 176.870 0.078 0.000 1.113 457 L CA 0.278 55.151 54.840 0.054 0.000 0.861 457 L CB -0.458 41.623 42.059 0.037 0.000 1.012 457 L HN 0.652 nan 8.230 nan 0.000 0.461 458 G N 1.203 110.066 108.800 0.104 0.000 2.755 458 G HA2 -0.160 3.812 3.960 0.020 0.000 0.686 458 G HA3 -0.160 3.812 3.960 0.020 0.000 0.686 458 G C -2.813 172.139 174.900 0.086 0.000 1.427 458 G CA -0.866 44.297 45.100 0.106 0.000 0.873 458 G HN 0.036 nan 8.290 nan 0.000 0.580 459 P HA 0.492 nan 4.420 nan 0.000 0.282 459 P C -0.411 176.963 177.300 0.124 0.000 1.259 459 P CA -0.748 62.411 63.100 0.098 0.000 0.826 459 P CB 1.667 33.427 31.700 0.099 0.000 1.064 460 L N 3.466 124.764 121.223 0.125 0.000 2.475 460 L HA 0.291 4.643 4.340 0.020 0.000 0.253 460 L C -0.765 176.216 176.870 0.184 0.000 1.137 460 L CA -1.070 53.851 54.840 0.135 0.000 1.058 460 L CB -1.495 40.617 42.059 0.088 0.000 1.382 460 L HN 0.204 nan 8.230 nan 0.000 0.416 461 Y N 5.903 126.254 120.300 0.085 0.000 2.587 461 Y HA 0.231 4.793 4.550 0.020 0.000 0.344 461 Y C -1.487 174.508 175.900 0.158 0.000 1.061 461 Y CA -1.881 56.275 58.100 0.093 0.000 1.370 461 Y CB 0.576 39.087 38.460 0.085 0.000 1.163 461 Y HN 0.534 nan 8.280 nan 0.000 0.527 462 P HA -0.272 nan 4.420 nan 0.000 0.216 462 P C 1.495 178.840 177.300 0.074 0.000 1.157 462 P CA 1.675 64.775 63.100 -0.001 0.000 0.880 462 P CB -0.076 31.592 31.700 -0.053 0.000 0.791 463 F N -0.157 119.657 119.950 -0.228 0.000 2.134 463 F HA -0.184 4.356 4.527 0.021 0.000 0.299 463 F C 2.078 177.972 175.800 0.157 0.000 1.097 463 F CA 1.682 59.677 58.000 -0.009 0.000 1.264 463 F CB -0.869 38.152 39.000 0.034 0.000 1.001 463 F HN -0.127 nan 8.300 nan 0.000 0.479 464 T N 0.193 115.036 114.554 0.481 0.000 2.746 464 T HA -0.166 4.196 4.350 0.020 0.000 0.267 464 T C 2.211 177.035 174.700 0.207 0.000 1.039 464 T CA 1.295 63.636 62.100 0.401 0.000 1.142 464 T CB -0.754 68.407 68.868 0.487 0.000 0.866 464 T HN 0.348 nan 8.240 nan 0.000 0.444 465 A N 1.410 124.368 122.820 0.230 0.000 1.908 465 A HA 0.066 4.398 4.320 0.020 0.000 0.218 465 A C 2.617 180.259 177.584 0.097 0.000 1.181 465 A CA 1.963 54.175 52.037 0.292 0.000 0.627 465 A CB -1.402 17.858 19.000 0.434 0.000 0.818 465 A HN 0.515 nan 8.150 nan 0.000 0.445 466 G N -0.537 108.092 108.800 -0.285 0.000 2.421 466 G HA2 -0.133 3.840 3.960 0.020 0.000 0.216 466 G HA3 -0.133 3.840 3.960 0.020 0.000 0.216 466 G C 1.524 176.067 174.900 -0.595 0.000 1.171 466 G CA 1.336 45.828 45.100 -1.013 0.000 0.775 466 G HN 0.335 nan 8.290 nan 0.000 0.543 467 V N -0.198 119.482 119.914 -0.391 0.000 2.295 467 V HA -0.202 3.930 4.120 0.020 0.000 0.246 467 V C 2.282 178.286 176.094 -0.150 0.000 1.049 467 V CA 1.859 63.999 62.300 -0.267 0.000 1.024 467 V CB -0.763 30.984 31.823 -0.128 0.000 0.648 467 V HN 0.450 nan 8.190 nan 0.000 0.447 468 Y N 0.810 121.024 120.300 -0.143 0.000 2.114 468 Y HA -0.223 4.338 4.550 0.020 0.000 0.284 468 Y C 2.420 178.266 175.900 -0.090 0.000 1.143 468 Y CA 1.982 60.033 58.100 -0.080 0.000 1.135 468 Y CB -0.396 38.069 38.460 0.007 0.000 0.980 468 Y HN 0.033 nan 8.280 nan 0.000 0.499 469 V N 0.319 120.216 119.914 -0.028 0.000 2.490 469 V HA -0.299 3.833 4.120 0.020 0.000 0.250 469 V C 2.617 178.572 176.094 -0.232 0.000 1.061 469 V CA 1.602 63.865 62.300 -0.060 0.000 1.064 469 V CB -1.552 30.375 31.823 0.173 0.000 0.670 469 V HN 0.562 nan 8.190 nan 0.000 0.461 470 A N -0.344 122.164 122.820 -0.520 0.000 1.902 470 A HA -0.190 4.142 4.320 0.020 0.000 0.217 470 A C 2.233 179.543 177.584 -0.456 0.000 1.181 470 A CA 2.011 53.489 52.037 -0.932 0.000 0.623 470 A CB -0.496 17.825 19.000 -1.132 0.000 0.818 470 A HN 0.491 nan 8.150 nan 0.000 0.443 471 L N -1.214 119.781 121.223 -0.380 0.000 2.093 471 L HA -0.112 4.240 4.340 0.020 0.000 0.208 471 L C 2.654 179.344 176.870 -0.300 0.000 1.085 471 L CA 1.764 56.408 54.840 -0.327 0.000 0.755 471 L CB -0.179 41.684 42.059 -0.326 0.000 0.904 471 L HN 0.572 nan 8.230 nan 0.000 0.435 472 M N -1.335 118.064 119.600 -0.335 0.000 2.117 472 M HA -0.256 4.236 4.480 0.020 0.000 0.262 472 M C 2.095 178.355 176.300 -0.067 0.000 1.065 472 M CA 1.742 56.899 55.300 -0.238 0.000 1.114 472 M CB 0.040 32.480 32.600 -0.266 0.000 1.361 472 M HN 0.245 nan 8.290 nan 0.000 0.408 473 M N -0.016 119.590 119.600 0.010 0.000 2.175 473 M HA -0.052 4.440 4.480 0.020 0.000 0.264 473 M C 2.415 178.790 176.300 0.125 0.000 1.063 473 M CA 1.647 57.053 55.300 0.176 0.000 1.119 473 M CB -1.674 31.166 32.600 0.400 0.000 1.377 473 M HN 0.465 nan 8.290 nan 0.000 0.415 474 A N -0.221 122.542 122.820 -0.096 0.000 1.898 474 A HA -0.223 4.109 4.320 0.020 0.000 0.216 474 A C 2.150 179.665 177.584 -0.115 0.000 1.181 474 A CA 1.880 53.713 52.037 -0.340 0.000 0.620 474 A CB -0.780 17.854 19.000 -0.611 0.000 0.819 474 A HN 0.602 nan 8.150 nan 0.000 0.442 475 Q N -0.263 119.511 119.800 -0.044 0.000 2.084 475 Q HA -0.138 4.214 4.340 0.020 0.000 0.202 475 Q C 1.893 177.942 176.000 0.082 0.000 0.978 475 Q CA 1.771 57.635 55.803 0.101 0.000 0.844 475 Q CB -0.299 28.459 28.738 0.033 0.000 0.898 475 Q HN 0.680 nan 8.270 nan 0.000 0.426 476 I N 0.691 121.281 120.570 0.033 0.000 2.208 476 I HA -0.264 3.918 4.170 0.020 0.000 0.245 476 I C 2.397 178.496 176.117 -0.030 0.000 1.097 476 I CA 1.469 62.779 61.300 0.016 0.000 1.363 476 I CB -0.240 37.791 38.000 0.051 0.000 1.051 476 I HN 0.325 nan 8.210 nan 0.000 0.413 477 E N 1.302 121.498 120.200 -0.007 0.000 2.072 477 E HA -0.190 4.172 4.350 0.020 0.000 0.191 477 E C 2.105 178.625 176.600 -0.135 0.000 0.985 477 E CA 1.361 57.741 56.400 -0.033 0.000 0.801 477 E CB -0.063 29.669 29.700 0.053 0.000 0.750 477 E HN 0.276 nan 8.360 nan 0.000 0.452 478 I N 0.578 121.050 120.570 -0.164 0.000 2.179 478 I HA -0.245 3.937 4.170 0.020 0.000 0.242 478 I C 2.346 178.209 176.117 -0.423 0.000 1.088 478 I CA 1.114 62.226 61.300 -0.314 0.000 1.357 478 I CB -0.997 36.845 38.000 -0.263 0.000 1.051 478 I HN 0.246 nan 8.210 nan 0.000 0.409 479 L N -0.119 120.912 121.223 -0.320 0.000 2.083 479 L HA -0.203 4.149 4.340 0.020 0.000 0.209 479 L C 2.801 179.568 176.870 -0.173 0.000 1.083 479 L CA 1.222 55.889 54.840 -0.287 0.000 0.752 479 L CB -0.565 41.376 42.059 -0.196 0.000 0.899 479 L HN 0.202 nan 8.230 nan 0.000 0.433 480 R N -0.070 120.305 120.500 -0.207 0.000 2.073 480 R HA -0.120 4.232 4.340 0.020 0.000 0.234 480 R C 2.285 178.466 176.300 -0.197 0.000 1.134 480 R CA 0.996 56.958 56.100 -0.230 0.000 0.952 480 R CB -0.162 30.005 30.300 -0.221 0.000 0.850 480 R HN 0.186 nan 8.270 nan 0.000 0.433 481 K N 0.606 120.881 120.400 -0.208 0.000 2.280 481 K HA -0.075 4.257 4.320 0.020 0.000 0.202 481 K C 1.599 178.060 176.600 -0.231 0.000 1.047 481 K CA 0.938 57.101 56.287 -0.206 0.000 0.942 481 K CB 0.113 32.474 32.500 -0.231 0.000 0.739 481 K HN 0.050 nan 8.250 nan 0.000 0.457 482 K N -0.553 119.667 120.400 -0.300 0.000 2.393 482 K HA 0.054 4.386 4.320 0.020 0.000 0.193 482 K C 0.692 177.179 176.600 -0.189 0.000 1.026 482 K CA 0.560 56.661 56.287 -0.310 0.000 1.064 482 K CB 0.639 32.686 32.500 -0.756 0.000 0.833 482 K HN 0.324 nan 8.250 nan 0.000 0.521 483 G N 2.247 110.941 108.800 -0.176 0.000 2.167 483 G HA2 -0.162 3.810 3.960 0.020 0.000 0.194 483 G HA3 -0.162 3.810 3.960 0.020 0.000 0.194 483 G C -0.361 174.348 174.900 -0.319 0.000 1.027 483 G CA -0.425 44.541 45.100 -0.223 0.000 0.717 483 G HN 0.349 nan 8.290 nan 0.000 0.501 484 H N 0.300 119.289 119.070 -0.136 0.000 2.502 484 H HA 0.620 5.188 4.556 0.019 0.000 0.338 484 H C 0.959 176.190 175.328 -0.163 0.000 1.155 484 H CA 0.184 56.185 56.048 -0.078 0.000 1.237 484 H CB 1.808 31.543 29.762 -0.047 0.000 1.534 484 H HN 0.479 nan 8.280 nan 0.000 0.523 485 S N 1.091 116.811 115.700 0.033 0.000 2.593 485 S HA -0.015 4.467 4.470 0.020 0.000 0.269 485 S C 0.972 175.515 174.600 -0.096 0.000 1.334 485 S CA -0.402 57.766 58.200 -0.054 0.000 1.015 485 S CB 0.502 63.747 63.200 0.075 0.000 0.912 485 S HN 0.527 nan 8.310 nan 0.000 0.541 486 Y N 1.665 121.901 120.300 -0.107 0.000 2.224 486 Y HA -0.121 4.440 4.550 0.020 0.000 0.289 486 Y C 3.084 178.908 175.900 -0.125 0.000 1.146 486 Y CA 1.846 59.887 58.100 -0.098 0.000 1.182 486 Y CB -0.759 37.648 38.460 -0.090 0.000 0.983 486 Y HN 0.904 nan 8.280 nan 0.000 0.524 487 S N -0.566 115.101 115.700 -0.055 0.000 2.382 487 S HA -0.259 4.223 4.470 0.020 0.000 0.228 487 S C 1.928 176.139 174.600 -0.648 0.000 1.027 487 S CA 1.434 59.401 58.200 -0.390 0.000 0.991 487 S CB -0.524 62.305 63.200 -0.617 0.000 0.823 487 S HN 0.610 nan 8.310 nan 0.000 0.469 488 E N 1.245 121.244 120.200 -0.335 0.000 2.046 488 E HA -0.041 4.321 4.350 0.020 0.000 0.190 488 E C 1.997 178.612 176.600 0.026 0.000 0.982 488 E CA 1.130 57.542 56.400 0.020 0.000 0.800 488 E CB -0.292 29.577 29.700 0.282 0.000 0.756 488 E HN 0.619 nan 8.360 nan 0.000 0.449 489 I N 0.831 121.399 120.570 -0.003 0.000 2.163 489 I HA -0.305 3.877 4.170 0.020 0.000 0.243 489 I C 2.352 178.490 176.117 0.035 0.000 1.085 489 I CA 1.154 62.451 61.300 -0.005 0.000 1.347 489 I CB -0.245 37.703 38.000 -0.087 0.000 1.044 489 I HN 0.229 nan 8.210 nan 0.000 0.408 490 I N 0.439 121.041 120.570 0.054 0.000 2.315 490 I HA -0.276 3.906 4.170 0.020 0.000 0.248 490 I C 2.284 178.441 176.117 0.066 0.000 1.117 490 I CA 1.241 62.588 61.300 0.079 0.000 1.404 490 I CB -0.508 37.555 38.000 0.104 0.000 1.071 490 I HN 0.314 nan 8.210 nan 0.000 0.419 491 N N 0.497 119.221 118.700 0.040 0.000 2.171 491 N HA -0.199 4.553 4.740 0.020 0.000 0.184 491 N C 1.836 177.387 175.510 0.067 0.000 1.021 491 N CA 1.195 54.284 53.050 0.065 0.000 0.854 491 N CB -0.066 38.480 38.487 0.098 0.000 0.994 491 N HN 0.271 nan 8.380 nan 0.000 0.426 492 E N 0.584 120.825 120.200 0.069 0.000 2.274 492 E HA 0.045 4.407 4.350 0.020 0.000 0.194 492 E C 0.977 177.590 176.600 0.022 0.000 0.996 492 E CA 0.871 57.303 56.400 0.052 0.000 0.840 492 E CB 0.152 29.896 29.700 0.073 0.000 0.772 492 E HN 0.130 nan 8.360 nan 0.000 0.491 493 S N -1.863 113.855 115.700 0.030 0.000 2.559 493 S HA 0.193 4.675 4.470 0.020 0.000 0.226 493 S C 1.042 175.651 174.600 0.015 0.000 1.030 493 S CA 0.154 58.357 58.200 0.005 0.000 0.956 493 S CB 1.221 64.433 63.200 0.019 0.000 0.900 493 S HN 0.105 nan 8.310 nan 0.000 0.510 494 V N 0.626 120.572 119.914 0.054 0.000 3.658 494 V HA 0.255 4.387 4.120 0.020 0.000 0.197 494 V C 1.677 177.832 176.094 0.101 0.000 1.295 494 V CA -0.051 62.300 62.300 0.085 0.000 1.298 494 V CB -0.637 31.250 31.823 0.107 0.000 1.347 494 V HN 0.238 nan 8.190 nan 0.000 0.548 495 I N 1.108 121.737 120.570 0.099 0.000 2.163 495 I HA -0.288 3.894 4.170 0.020 0.000 0.243 495 I C 2.557 178.727 176.117 0.088 0.000 1.085 495 I CA 2.489 63.851 61.300 0.102 0.000 1.347 495 I CB -0.243 37.823 38.000 0.110 0.000 1.044 495 I HN 0.509 nan 8.210 nan 0.000 0.408 496 E N 1.249 121.490 120.200 0.069 0.000 2.085 496 E HA -0.260 4.102 4.350 0.020 0.000 0.194 496 E C 2.257 178.897 176.600 0.067 0.000 0.994 496 E CA 1.422 57.854 56.400 0.052 0.000 0.801 496 E CB -0.054 29.662 29.700 0.026 0.000 0.743 496 E HN 0.488 nan 8.360 nan 0.000 0.453 497 A N 0.634 123.503 122.820 0.081 0.000 1.902 497 A HA -0.168 4.164 4.320 0.020 0.000 0.217 497 A C 2.408 180.075 177.584 0.139 0.000 1.181 497 A CA 2.028 54.134 52.037 0.115 0.000 0.623 497 A CB -0.798 18.294 19.000 0.154 0.000 0.818 497 A HN 0.355 nan 8.150 nan 0.000 0.443 498 V N -3.254 116.743 119.914 0.137 0.000 2.725 498 V HA 0.018 4.150 4.120 0.020 0.000 0.247 498 V C 1.369 177.529 176.094 0.111 0.000 1.058 498 V CA 1.936 64.314 62.300 0.130 0.000 1.080 498 V CB -0.451 31.454 31.823 0.137 0.000 0.713 498 V HN 0.313 nan 8.190 nan 0.000 0.465 499 D N -0.071 120.393 120.400 0.106 0.000 2.366 499 D HA 0.144 4.796 4.640 0.020 0.000 0.205 499 D C 2.084 178.456 176.300 0.121 0.000 1.022 499 D CA 1.352 55.413 54.000 0.101 0.000 0.868 499 D CB 1.090 41.945 40.800 0.091 0.000 0.953 499 D HN 0.548 nan 8.370 nan 0.000 0.514 500 S N -1.001 114.775 115.700 0.127 0.000 2.979 500 S HA 0.163 4.645 4.470 0.020 0.000 0.243 500 S C 1.727 176.456 174.600 0.215 0.000 1.036 500 S CA -0.176 58.114 58.200 0.149 0.000 0.846 500 S CB -0.195 63.038 63.200 0.056 0.000 0.806 500 S HN -0.002 nan 8.310 nan 0.000 0.568 501 L N 1.897 123.201 121.223 0.135 0.000 2.071 501 L HA 0.118 4.470 4.340 0.020 0.000 0.201 501 L C 2.275 179.282 176.870 0.227 0.000 1.076 501 L CA 0.860 55.776 54.840 0.127 0.000 0.755 501 L CB -0.907 41.175 42.059 0.038 0.000 0.915 501 L HN 0.257 nan 8.230 nan 0.000 0.445 502 N N 0.239 119.047 118.700 0.181 0.000 2.137 502 N HA -0.152 4.600 4.740 0.020 0.000 0.190 502 N C -0.782 174.855 175.510 0.212 0.000 1.017 502 N CA 1.481 54.636 53.050 0.174 0.000 0.859 502 N CB -1.438 37.123 38.487 0.124 0.000 1.002 502 N HN 0.223 nan 8.380 nan 0.000 0.428 503 P HA -0.074 nan 4.420 nan 0.000 0.218 503 P C 1.099 178.473 177.300 0.123 0.000 1.148 503 P CA 0.904 64.081 63.100 0.128 0.000 0.822 503 P CB -0.090 31.644 31.700 0.058 0.000 0.784 504 F N -1.815 118.220 119.950 0.142 0.000 2.259 504 F HA -0.017 4.522 4.527 0.019 0.000 0.298 504 F C 2.487 178.452 175.800 0.275 0.000 1.088 504 F CA 1.173 59.275 58.000 0.171 0.000 1.358 504 F CB -0.915 38.032 39.000 -0.089 0.000 1.040 504 F HN -0.137 nan 8.300 nan 0.000 0.505 505 M N -1.012 118.792 119.600 0.340 0.000 2.254 505 M HA -0.180 4.312 4.480 0.020 0.000 0.265 505 M C 2.521 178.978 176.300 0.261 0.000 1.066 505 M CA 1.464 56.917 55.300 0.254 0.000 1.123 505 M CB -0.443 32.264 32.600 0.177 0.000 1.388 505 M HN 0.201 nan 8.290 nan 0.000 0.425 506 H N 0.240 119.411 119.070 0.168 0.000 2.357 506 H HA -0.065 4.503 4.556 0.020 0.000 0.301 506 H C 1.704 177.113 175.328 0.135 0.000 1.082 506 H CA 1.889 58.021 56.048 0.140 0.000 1.342 506 H CB 0.055 29.872 29.762 0.092 0.000 1.389 506 H HN 0.496 nan 8.280 nan 0.000 0.511 507 A N 0.715 123.657 122.820 0.203 0.000 1.873 507 A HA -0.077 4.255 4.320 0.020 0.000 0.215 507 A C 2.168 179.739 177.584 -0.020 0.000 1.186 507 A CA 1.524 53.626 52.037 0.109 0.000 0.616 507 A CB -0.112 19.001 19.000 0.188 0.000 0.823 507 A HN 0.422 nan 8.150 nan 0.000 0.442 508 R N -2.140 118.393 120.500 0.054 0.000 2.521 508 R HA 0.368 4.720 4.340 0.020 0.000 0.436 508 R C 0.171 176.488 176.300 0.029 0.000 0.917 508 R CA 0.444 56.476 56.100 -0.113 0.000 1.080 508 R CB 0.070 29.987 30.300 -0.639 0.000 1.530 508 R HN 0.982 nan 8.270 nan 0.000 0.596 509 G N -0.192 108.702 108.800 0.156 0.000 2.757 509 G HA2 -0.282 3.690 3.960 0.020 0.000 0.638 509 G HA3 -0.282 3.690 3.960 0.020 0.000 0.638 509 G C 0.411 175.218 174.900 -0.155 0.000 1.344 509 G CA -0.316 44.856 45.100 0.120 0.000 0.855 509 G HN 0.054 nan 8.290 nan 0.000 0.537 510 V N 0.320 119.769 119.914 -0.775 0.000 2.392 510 V HA -0.100 4.032 4.120 0.020 0.000 0.249 510 V C 2.953 178.768 176.094 -0.466 0.000 1.059 510 V CA 3.729 65.560 62.300 -0.781 0.000 1.051 510 V CB -0.341 30.594 31.823 -1.481 0.000 0.658 510 V HN 1.619 nan 8.190 nan 0.000 0.455 511 S N -1.025 114.427 115.700 -0.412 0.000 2.368 511 S HA -0.177 4.305 4.470 0.020 0.000 0.224 511 S C 1.883 176.470 174.600 -0.022 0.000 1.029 511 S CA 1.561 59.635 58.200 -0.209 0.000 0.988 511 S CB -0.559 62.538 63.200 -0.173 0.000 0.838 511 S HN 0.642 nan 8.310 nan 0.000 0.462 512 F N 1.682 121.555 119.950 -0.128 0.000 2.307 512 F HA 0.053 4.592 4.527 0.021 0.000 0.301 512 F C 2.021 177.835 175.800 0.022 0.000 1.076 512 F CA 1.414 59.407 58.000 -0.013 0.000 1.383 512 F CB -0.384 38.648 39.000 0.053 0.000 1.055 512 F HN 0.315 nan 8.300 nan 0.000 0.526 513 M N -1.468 118.154 119.600 0.036 0.000 2.240 513 M HA -0.074 4.418 4.480 0.020 0.000 0.257 513 M C 2.007 178.209 176.300 -0.163 0.000 1.107 513 M CA 1.332 56.592 55.300 -0.066 0.000 1.169 513 M CB -0.495 32.113 32.600 0.013 0.000 1.307 513 M HN -0.138 nan 8.290 nan 0.000 0.447 514 V N 1.408 121.237 119.914 -0.141 0.000 2.255 514 V HA -0.304 3.828 4.120 0.020 0.000 0.247 514 V C 1.599 177.613 176.094 -0.135 0.000 1.051 514 V CA 2.189 64.410 62.300 -0.132 0.000 1.018 514 V CB -0.976 30.768 31.823 -0.132 0.000 0.641 514 V HN 0.513 nan 8.190 nan 0.000 0.445 515 D N -0.212 120.109 120.400 -0.132 0.000 2.371 515 D HA -0.068 4.584 4.640 0.020 0.000 0.221 515 D C 1.539 177.751 176.300 -0.147 0.000 0.986 515 D CA 0.469 54.398 54.000 -0.118 0.000 0.899 515 D CB -0.262 40.484 40.800 -0.089 0.000 0.902 515 D HN 0.394 nan 8.370 nan 0.000 0.530 516 N N -0.109 118.461 118.700 -0.216 0.000 2.336 516 N HA 0.002 4.754 4.740 0.020 0.000 0.189 516 N C 0.213 175.560 175.510 -0.271 0.000 1.113 516 N CA -0.011 52.867 53.050 -0.286 0.000 0.858 516 N CB 0.512 38.710 38.487 -0.483 0.000 0.970 516 N HN 0.115 nan 8.380 nan 0.000 0.471 517 C N 0.085 119.255 119.300 -0.216 0.000 2.352 517 C HA 0.445 4.917 4.460 0.020 0.000 0.387 517 C C 1.353 176.253 174.990 -0.149 0.000 1.294 517 C CA -0.906 58.000 59.018 -0.187 0.000 2.137 517 C CB 0.990 28.634 27.740 -0.160 0.000 2.146 517 C HN 0.389 nan 8.230 nan 0.000 0.559 518 S N 0.356 115.972 115.700 -0.139 0.000 2.596 518 S HA 0.046 4.528 4.470 0.020 0.000 0.260 518 S C 0.854 175.407 174.600 -0.078 0.000 1.336 518 S CA 0.292 58.421 58.200 -0.118 0.000 0.993 518 S CB 0.260 63.377 63.200 -0.138 0.000 0.923 518 S HN 0.748 nan 8.310 nan 0.000 0.567 519 T N 1.679 116.200 114.554 -0.055 0.000 2.746 519 T HA -0.092 4.270 4.350 0.020 0.000 0.267 519 T C 1.909 176.625 174.700 0.026 0.000 1.039 519 T CA 2.040 64.145 62.100 0.007 0.000 1.142 519 T CB -0.965 67.938 68.868 0.059 0.000 0.866 519 T HN 0.801 nan 8.240 nan 0.000 0.444 520 T N 1.953 116.491 114.554 -0.026 0.000 2.746 520 T HA -0.033 4.329 4.350 0.020 0.000 0.267 520 T C 2.400 177.127 174.700 0.045 0.000 1.039 520 T CA 1.196 63.302 62.100 0.009 0.000 1.142 520 T CB -0.512 68.339 68.868 -0.029 0.000 0.866 520 T HN 0.442 nan 8.240 nan 0.000 0.444 521 A N 1.695 124.509 122.820 -0.009 0.000 1.898 521 A HA -0.071 4.261 4.320 0.020 0.000 0.216 521 A C 2.377 179.974 177.584 0.023 0.000 1.181 521 A CA 1.242 53.275 52.037 -0.007 0.000 0.620 521 A CB -0.438 18.522 19.000 -0.067 0.000 0.819 521 A HN 0.415 nan 8.150 nan 0.000 0.442 522 R N -0.506 120.000 120.500 0.010 0.000 2.081 522 R HA -0.016 4.336 4.340 0.020 0.000 0.235 522 R C 2.012 178.355 176.300 0.072 0.000 1.131 522 R CA 1.408 57.519 56.100 0.019 0.000 0.960 522 R CB -0.499 29.794 30.300 -0.011 0.000 0.856 522 R HN 0.483 nan 8.270 nan 0.000 0.436 523 L N -0.442 120.843 121.223 0.104 0.000 2.056 523 L HA -0.074 4.278 4.340 0.020 0.000 0.207 523 L C 2.590 179.559 176.870 0.166 0.000 1.078 523 L CA 1.384 56.307 54.840 0.137 0.000 0.749 523 L CB -0.765 41.385 42.059 0.152 0.000 0.901 523 L HN 0.371 nan 8.230 nan 0.000 0.433 524 G N -1.264 107.651 108.800 0.193 0.000 2.418 524 G HA2 -0.297 3.675 3.960 0.020 0.000 0.217 524 G HA3 -0.297 3.675 3.960 0.020 0.000 0.217 524 G C 1.805 176.906 174.900 0.334 0.000 1.158 524 G CA 1.002 46.285 45.100 0.305 0.000 0.771 524 G HN 0.334 nan 8.290 nan 0.000 0.545 525 S N 0.087 115.911 115.700 0.206 0.000 2.368 525 S HA -0.099 4.383 4.470 0.020 0.000 0.225 525 S C 2.514 177.246 174.600 0.219 0.000 1.030 525 S CA 1.437 59.761 58.200 0.206 0.000 0.999 525 S CB -0.193 63.084 63.200 0.128 0.000 0.844 525 S HN 0.440 nan 8.310 nan 0.000 0.459 526 R N 0.553 121.149 120.500 0.161 0.000 2.092 526 R HA 0.007 4.359 4.340 0.020 0.000 0.231 526 R C 2.522 178.853 176.300 0.052 0.000 1.119 526 R CA 1.442 57.611 56.100 0.115 0.000 0.970 526 R CB -0.178 30.173 30.300 0.084 0.000 0.864 526 R HN 0.380 nan 8.270 nan 0.000 0.440 527 K N -0.452 119.973 120.400 0.042 0.000 2.116 527 K HA -0.115 4.217 4.320 0.020 0.000 0.203 527 K C 1.099 177.463 176.600 -0.394 0.000 1.052 527 K CA 1.061 57.237 56.287 -0.185 0.000 0.952 527 K CB 0.134 32.516 32.500 -0.197 0.000 0.729 527 K HN 0.151 nan 8.250 nan 0.000 0.446 528 W N -0.084 121.256 121.300 0.067 0.000 2.762 528 W HA 0.310 4.982 4.660 0.021 0.000 0.265 528 W C 2.070 178.706 176.519 0.194 0.000 1.263 528 W CA 0.231 57.633 57.345 0.096 0.000 1.411 528 W CB -0.048 29.512 29.460 0.166 0.000 1.065 528 W HN 0.067 nan 8.180 nan 0.000 0.609 529 A N 1.503 124.531 122.820 0.346 0.000 1.892 529 A HA -0.187 4.145 4.320 0.020 0.000 0.218 529 A C -0.288 177.388 177.584 0.154 0.000 1.188 529 A CA 1.936 54.129 52.037 0.260 0.000 0.631 529 A CB -1.912 17.133 19.000 0.076 0.000 0.822 529 A HN 0.101 nan 8.150 nan 0.000 0.447 530 P HA -0.139 nan 4.420 nan 0.000 0.218 530 P C 1.425 178.731 177.300 0.009 0.000 1.149 530 P CA 0.926 64.028 63.100 0.003 0.000 0.817 530 P CB -0.071 31.563 31.700 -0.111 0.000 0.785 531 R N -1.268 119.193 120.500 -0.065 0.000 2.081 531 R HA -0.043 4.309 4.340 0.020 0.000 0.235 531 R C 2.198 178.455 176.300 -0.073 0.000 1.131 531 R CA 1.326 57.342 56.100 -0.141 0.000 0.960 531 R CB -1.639 28.513 30.300 -0.247 0.000 0.856 531 R HN 0.295 nan 8.270 nan 0.000 0.436 532 F N 1.449 121.478 119.950 0.132 0.000 2.146 532 F HA -0.155 4.384 4.527 0.020 0.000 0.298 532 F C 2.370 178.235 175.800 0.109 0.000 1.096 532 F CA 1.388 59.458 58.000 0.117 0.000 1.275 532 F CB -0.531 38.530 39.000 0.101 0.000 1.008 532 F HN 0.067 nan 8.300 nan 0.000 0.480 533 D N -0.464 120.107 120.400 0.284 0.000 2.087 533 D HA -0.252 4.400 4.640 0.020 0.000 0.192 533 D C 2.223 178.644 176.300 0.202 0.000 0.993 533 D CA 1.729 55.854 54.000 0.209 0.000 0.828 533 D CB -0.517 40.398 40.800 0.192 0.000 0.968 533 D HN 0.217 nan 8.370 nan 0.000 0.448 534 Y N 0.795 121.113 120.300 0.031 0.000 2.128 534 Y HA -0.094 4.468 4.550 0.020 0.000 0.284 534 Y C 2.594 178.508 175.900 0.023 0.000 1.154 534 Y CA 0.944 59.052 58.100 0.014 0.000 1.149 534 Y CB -0.548 37.903 38.460 -0.015 0.000 0.976 534 Y HN 0.066 nan 8.280 nan 0.000 0.505 535 I N -0.757 119.919 120.570 0.177 0.000 2.315 535 I HA -0.292 3.890 4.170 0.020 0.000 0.248 535 I C 1.893 178.074 176.117 0.105 0.000 1.117 535 I CA 1.097 62.465 61.300 0.113 0.000 1.404 535 I CB -0.136 37.906 38.000 0.070 0.000 1.071 535 I HN 0.198 nan 8.210 nan 0.000 0.419 536 L N -0.597 120.701 121.223 0.125 0.000 2.093 536 L HA -0.204 4.148 4.340 0.020 0.000 0.208 536 L C 2.658 179.575 176.870 0.078 0.000 1.085 536 L CA 1.322 56.227 54.840 0.109 0.000 0.755 536 L CB -0.651 41.482 42.059 0.124 0.000 0.904 536 L HN 0.214 nan 8.230 nan 0.000 0.435 537 S N -0.498 115.229 115.700 0.044 0.000 2.355 537 S HA -0.207 4.275 4.470 0.020 0.000 0.222 537 S C 1.967 176.566 174.600 -0.002 0.000 1.031 537 S CA 1.327 59.524 58.200 -0.005 0.000 0.993 537 S CB -0.026 63.117 63.200 -0.095 0.000 0.859 537 S HN 0.436 nan 8.310 nan 0.000 0.453 538 Q N -0.231 119.570 119.800 0.002 0.000 2.123 538 Q HA -0.054 4.298 4.340 0.020 0.000 0.199 538 Q C 2.329 178.354 176.000 0.041 0.000 0.966 538 Q CA 1.296 57.108 55.803 0.016 0.000 0.845 538 Q CB -0.001 28.759 28.738 0.037 0.000 0.907 538 Q HN 0.645 nan 8.270 nan 0.000 0.439 539 Q N -0.811 119.025 119.800 0.059 0.000 2.622 539 Q HA 0.188 4.540 4.340 0.020 0.000 0.208 539 Q C 2.103 178.153 176.000 0.084 0.000 0.911 539 Q CA 0.487 56.332 55.803 0.071 0.000 0.893 539 Q CB -0.068 28.719 28.738 0.080 0.000 1.124 539 Q HN 0.232 nan 8.270 nan 0.000 0.634 540 A N 1.611 124.486 122.820 0.092 0.000 1.865 540 A HA -0.160 4.172 4.320 0.020 0.000 0.217 540 A C 2.105 179.766 177.584 0.128 0.000 1.191 540 A CA 1.358 53.456 52.037 0.101 0.000 0.623 540 A CB -0.924 18.127 19.000 0.085 0.000 0.826 540 A HN 0.265 nan 8.150 nan 0.000 0.444 541 L N -0.581 120.719 121.223 0.129 0.000 2.141 541 L HA -0.121 4.231 4.340 0.020 0.000 0.209 541 L C 2.482 179.412 176.870 0.100 0.000 1.094 541 L CA 0.787 55.713 54.840 0.144 0.000 0.763 541 L CB -0.576 41.549 42.059 0.110 0.000 0.908 541 L HN 0.244 nan 8.230 nan 0.000 0.437 542 V N 0.247 120.205 119.914 0.074 0.000 2.358 542 V HA -0.255 3.877 4.120 0.020 0.000 0.246 542 V C 2.779 178.914 176.094 0.069 0.000 1.047 542 V CA 1.730 64.064 62.300 0.057 0.000 1.035 542 V CB -0.663 31.187 31.823 0.044 0.000 0.658 542 V HN 0.461 nan 8.190 nan 0.000 0.452 543 A N -0.176 122.694 122.820 0.084 0.000 1.877 543 A HA -0.174 4.159 4.320 0.020 0.000 0.216 543 A C 2.390 180.033 177.584 0.099 0.000 1.186 543 A CA 2.138 54.228 52.037 0.089 0.000 0.620 543 A CB -0.744 18.316 19.000 0.099 0.000 0.822 543 A HN 0.328 nan 8.150 nan 0.000 0.443 544 V N 0.827 120.818 119.914 0.129 0.000 2.332 544 V HA -0.231 3.901 4.120 0.020 0.000 0.248 544 V C 1.746 177.900 176.094 0.099 0.000 1.055 544 V CA 2.282 64.672 62.300 0.151 0.000 1.038 544 V CB -0.764 31.212 31.823 0.254 0.000 0.651 544 V HN 0.507 nan 8.190 nan 0.000 0.450 545 D N -0.102 120.343 120.400 0.076 0.000 2.363 545 D HA -0.039 4.613 4.640 0.020 0.000 0.226 545 D C 1.260 177.586 176.300 0.042 0.000 1.020 545 D CA 0.510 54.538 54.000 0.047 0.000 0.892 545 D CB -0.194 40.625 40.800 0.032 0.000 0.900 545 D HN 0.391 nan 8.370 nan 0.000 0.531 546 N N -0.281 118.450 118.700 0.051 0.000 2.204 546 N HA 0.132 4.884 4.740 0.020 0.000 0.219 546 N C 0.842 176.381 175.510 0.048 0.000 1.151 546 N CA 0.193 53.269 53.050 0.044 0.000 0.867 546 N CB 1.059 39.573 38.487 0.044 0.000 1.043 546 N HN 0.061 nan 8.380 nan 0.000 0.516 547 G N 0.894 109.727 108.800 0.055 0.000 2.273 547 G HA2 -0.278 3.694 3.960 0.020 0.000 0.280 547 G HA3 -0.278 3.694 3.960 0.020 0.000 0.280 547 G C 0.360 175.296 174.900 0.061 0.000 1.047 547 G CA 0.352 45.486 45.100 0.057 0.000 0.869 547 G HN 0.564 nan 8.290 nan 0.000 0.502 548 A N 0.033 122.896 122.820 0.071 0.000 2.531 548 A HA 0.565 4.897 4.320 0.020 0.000 0.236 548 A C -0.742 176.887 177.584 0.075 0.000 1.062 548 A CA -0.171 51.910 52.037 0.074 0.000 0.760 548 A CB 0.139 19.191 19.000 0.085 0.000 0.995 548 A HN 0.347 nan 8.150 nan 0.000 0.501 549 P HA 0.291 nan 4.420 nan 0.000 0.272 549 P C -0.525 176.822 177.300 0.077 0.000 1.223 549 P CA -0.184 62.956 63.100 0.067 0.000 0.784 549 P CB 0.406 32.142 31.700 0.060 0.000 0.923 550 I N 2.518 123.133 120.570 0.075 0.000 2.471 550 I HA 0.053 4.235 4.170 0.020 0.000 0.286 550 I C 0.655 176.815 176.117 0.073 0.000 1.079 550 I CA -0.134 61.213 61.300 0.078 0.000 1.398 550 I CB 0.195 38.241 38.000 0.077 0.000 1.403 550 I HN 0.197 nan 8.210 nan 0.000 0.530 551 N N 7.444 126.192 118.700 0.081 0.000 2.605 551 N HA 0.024 4.776 4.740 0.020 0.000 0.258 551 N C 0.811 176.346 175.510 0.042 0.000 1.156 551 N CA -0.096 53.001 53.050 0.078 0.000 1.008 551 N CB 0.987 39.543 38.487 0.115 0.000 1.354 551 N HN 0.548 nan 8.380 nan 0.000 0.509 552 Q N 0.659 120.479 119.800 0.033 0.000 2.364 552 Q HA -0.133 4.219 4.340 0.020 0.000 0.207 552 Q C 1.140 177.132 176.000 -0.013 0.000 0.970 552 Q CA 0.956 56.766 55.803 0.011 0.000 0.888 552 Q CB 0.114 28.863 28.738 0.019 0.000 0.951 552 Q HN 0.660 nan 8.270 nan 0.000 0.469 553 D N 0.245 120.645 120.400 0.000 0.000 2.144 553 D HA -0.168 4.484 4.640 0.020 0.000 0.200 553 D C 1.954 178.224 176.300 -0.051 0.000 0.978 553 D CA 0.686 54.680 54.000 -0.010 0.000 0.833 553 D CB -0.552 40.261 40.800 0.021 0.000 0.961 553 D HN 0.256 nan 8.370 nan 0.000 0.470 554 L N 0.072 121.250 121.223 -0.075 0.000 2.056 554 L HA -0.134 4.218 4.340 0.020 0.000 0.207 554 L C 2.689 179.426 176.870 -0.222 0.000 1.078 554 L CA 0.607 55.337 54.840 -0.182 0.000 0.749 554 L CB -0.347 41.597 42.059 -0.192 0.000 0.901 554 L HN -0.003 nan 8.230 nan 0.000 0.433 555 I N -0.516 119.934 120.570 -0.201 0.000 2.226 555 I HA -0.264 3.919 4.170 0.020 0.000 0.245 555 I C 2.812 178.841 176.117 -0.148 0.000 1.100 555 I CA 1.439 62.599 61.300 -0.234 0.000 1.374 555 I CB -1.289 36.643 38.000 -0.114 0.000 1.057 555 I HN 0.213 nan 8.210 nan 0.000 0.413 556 S N 1.148 116.782 115.700 -0.110 0.000 2.368 556 S HA -0.156 4.326 4.470 0.020 0.000 0.225 556 S C 1.805 176.346 174.600 -0.099 0.000 1.030 556 S CA 1.413 59.550 58.200 -0.104 0.000 0.999 556 S CB -0.193 62.968 63.200 -0.066 0.000 0.844 556 S HN 0.410 nan 8.310 nan 0.000 0.459 557 N N 0.901 119.558 118.700 -0.072 0.000 2.120 557 N HA -0.083 4.669 4.740 0.020 0.000 0.188 557 N C 1.399 176.914 175.510 0.008 0.000 1.024 557 N CA 1.368 54.396 53.050 -0.037 0.000 0.852 557 N CB -0.789 37.671 38.487 -0.044 0.000 1.003 557 N HN 0.565 nan 8.380 nan 0.000 0.424 558 F N 1.701 121.563 119.950 -0.148 0.000 2.102 558 F HA -0.030 4.509 4.527 0.020 0.000 0.298 558 F C 1.953 177.754 175.800 0.002 0.000 1.105 558 F CA 1.115 59.080 58.000 -0.059 0.000 1.239 558 F CB -0.617 38.196 39.000 -0.312 0.000 0.991 558 F HN -0.063 nan 8.300 nan 0.000 0.474 559 L N 0.242 121.121 121.223 -0.573 0.000 2.131 559 L HA -0.167 4.186 4.340 0.020 0.000 0.210 559 L C 2.292 178.956 176.870 -0.343 0.000 1.092 559 L CA 1.503 55.936 54.840 -0.677 0.000 0.759 559 L CB -0.816 40.943 42.059 -0.500 0.000 0.903 559 L HN 0.395 nan 8.230 nan 0.000 0.435 560 S N -3.053 112.541 115.700 -0.177 0.000 2.540 560 S HA 0.032 4.514 4.470 0.020 0.000 0.218 560 S C 0.601 175.185 174.600 -0.028 0.000 0.977 560 S CA -0.589 57.559 58.200 -0.088 0.000 0.918 560 S CB -0.258 62.898 63.200 -0.072 0.000 0.806 560 S HN 0.240 nan 8.310 nan 0.000 0.496 561 D N 3.965 124.369 120.400 0.008 0.000 2.487 561 D HA 0.057 4.709 4.640 0.020 0.000 0.243 561 D C -1.282 174.964 176.300 -0.091 0.000 1.154 561 D CA -0.981 52.999 54.000 -0.034 0.000 0.876 561 D CB 1.397 42.147 40.800 -0.083 0.000 1.161 561 D HN 0.141 nan 8.370 nan 0.000 0.478 562 P HA -0.115 nan 4.420 nan 0.000 0.228 562 P C 1.449 178.622 177.300 -0.212 0.000 1.151 562 P CA 0.206 63.245 63.100 -0.102 0.000 0.770 562 P CB 0.392 32.066 31.700 -0.043 0.000 0.786 563 V N 0.253 120.035 119.914 -0.220 0.000 2.626 563 V HA -0.197 3.935 4.120 0.020 0.000 0.252 563 V C 2.426 178.370 176.094 -0.249 0.000 1.067 563 V CA 1.702 63.872 62.300 -0.216 0.000 1.081 563 V CB -1.160 30.631 31.823 -0.054 0.000 0.686 563 V HN 0.150 nan 8.190 nan 0.000 0.468 564 H N -0.011 119.034 119.070 -0.042 0.000 2.321 564 H HA -0.171 4.397 4.556 0.020 0.000 0.300 564 H C 2.255 177.541 175.328 -0.071 0.000 1.087 564 H CA 2.032 58.051 56.048 -0.048 0.000 1.319 564 H CB -0.262 29.445 29.762 -0.090 0.000 1.379 564 H HN 0.603 nan 8.280 nan 0.000 0.501 565 E N 0.822 121.017 120.200 -0.008 0.000 2.077 565 E HA -0.113 4.249 4.350 0.020 0.000 0.193 565 E C 2.386 178.929 176.600 -0.095 0.000 0.989 565 E CA 0.886 57.253 56.400 -0.055 0.000 0.800 565 E CB 0.038 29.688 29.700 -0.084 0.000 0.746 565 E HN 0.378 nan 8.360 nan 0.000 0.452 566 A N 0.928 123.647 122.820 -0.169 0.000 1.902 566 A HA -0.164 4.168 4.320 0.020 0.000 0.217 566 A C 2.142 179.669 177.584 -0.095 0.000 1.181 566 A CA 1.265 53.181 52.037 -0.201 0.000 0.623 566 A CB -0.591 18.164 19.000 -0.409 0.000 0.818 566 A HN 0.336 nan 8.150 nan 0.000 0.443 567 I N -0.329 120.218 120.570 -0.038 0.000 2.226 567 I HA -0.206 3.976 4.170 0.020 0.000 0.245 567 I C 2.666 178.797 176.117 0.022 0.000 1.100 567 I CA 1.104 62.422 61.300 0.029 0.000 1.374 567 I CB -0.508 37.544 38.000 0.087 0.000 1.057 567 I HN 0.403 nan 8.210 nan 0.000 0.413 568 G N 0.302 109.105 108.800 0.007 0.000 2.418 568 G HA2 -0.178 3.795 3.960 0.020 0.000 0.217 568 G HA3 -0.178 3.795 3.960 0.020 0.000 0.217 568 G C 1.707 176.589 174.900 -0.030 0.000 1.158 568 G CA 0.821 45.920 45.100 -0.003 0.000 0.771 568 G HN 0.239 nan 8.290 nan 0.000 0.545 569 V N 0.574 120.451 119.914 -0.061 0.000 2.295 569 V HA -0.221 3.911 4.120 0.020 0.000 0.246 569 V C 3.049 179.074 176.094 -0.116 0.000 1.049 569 V CA 1.838 64.082 62.300 -0.094 0.000 1.024 569 V CB -0.702 31.048 31.823 -0.122 0.000 0.648 569 V HN 0.500 nan 8.190 nan 0.000 0.447 570 C N 0.347 119.586 119.300 -0.103 0.000 2.422 570 C HA -0.060 4.412 4.460 0.020 0.000 0.279 570 C C 3.038 178.025 174.990 -0.005 0.000 1.305 570 C CA 0.591 59.544 59.018 -0.108 0.000 1.757 570 C CB -1.433 26.327 27.740 0.032 0.000 1.962 570 C HN 0.628 nan 8.230 nan 0.000 0.499 571 A N -0.012 122.821 122.820 0.022 0.000 2.070 571 A HA -0.213 4.119 4.320 0.020 0.000 0.220 571 A C 2.056 179.656 177.584 0.026 0.000 1.159 571 A CA 1.258 53.323 52.037 0.047 0.000 0.656 571 A CB -0.522 18.505 19.000 0.045 0.000 0.800 571 A HN 0.779 nan 8.150 nan 0.000 0.453 572 Q N -0.690 119.104 119.800 -0.011 0.000 2.436 572 Q HA 0.087 4.439 4.340 0.020 0.000 0.209 572 Q C 1.079 177.073 176.000 -0.010 0.000 0.965 572 Q CA 0.600 56.393 55.803 -0.017 0.000 0.910 572 Q CB -0.133 28.581 28.738 -0.041 0.000 0.980 572 Q HN 0.691 nan 8.270 nan 0.000 0.491 573 L N 0.003 121.221 121.223 -0.008 0.000 2.607 573 L HA 0.185 4.537 4.340 0.020 0.000 0.228 573 L C 0.815 177.764 176.870 0.132 0.000 1.123 573 L CA -0.156 54.704 54.840 0.033 0.000 0.890 573 L CB 0.142 42.157 42.059 -0.074 0.000 1.103 573 L HN -0.001 nan 8.230 nan 0.000 0.468 574 R N 1.930 122.495 120.500 0.109 0.000 2.254 574 R HA 0.370 4.722 4.340 0.020 0.000 0.318 574 R C -2.325 174.019 176.300 0.074 0.000 1.031 574 R CA -1.531 54.638 56.100 0.116 0.000 0.905 574 R CB 0.972 31.336 30.300 0.107 0.000 1.050 574 R HN -0.135 nan 8.270 nan 0.000 0.456 575 P HA -0.017 nan 4.420 nan 0.000 0.269 575 P C -0.756 176.564 177.300 0.033 0.000 1.215 575 P CA -0.098 63.026 63.100 0.040 0.000 0.780 575 P CB 0.861 32.582 31.700 0.035 0.000 0.898 576 S N 1.238 116.950 115.700 0.019 0.000 3.983 576 S HA 0.318 4.800 4.470 0.020 0.000 0.194 576 S C -0.619 173.988 174.600 0.012 0.000 1.464 576 S CA -0.369 57.841 58.200 0.016 0.000 1.021 576 S CB -1.187 62.020 63.200 0.010 0.000 1.424 576 S HN 0.188 nan 8.310 nan 0.000 0.473 577 V N 3.059 122.983 119.914 0.017 0.000 2.610 577 V HA 0.375 4.507 4.120 0.020 0.000 0.298 577 V C -1.146 174.960 176.094 0.021 0.000 1.067 577 V CA -1.134 61.174 62.300 0.012 0.000 0.894 577 V CB 2.049 33.875 31.823 0.005 0.000 1.015 577 V HN 0.393 nan 8.190 nan 0.000 0.432 578 D N 3.205 123.616 120.400 0.017 0.000 2.177 578 D HA 0.438 5.090 4.640 0.020 0.000 0.247 578 D C 0.176 176.486 176.300 0.017 0.000 1.063 578 D CA -0.314 53.699 54.000 0.022 0.000 0.867 578 D CB 2.544 43.353 40.800 0.014 0.000 1.168 578 D HN 0.563 nan 8.370 nan 0.000 0.445 579 I N 1.638 122.225 120.570 0.028 0.000 2.752 579 I HA -0.081 4.101 4.170 0.020 0.000 0.289 579 I C -0.010 176.109 176.117 0.004 0.000 1.197 579 I CA 0.388 61.702 61.300 0.023 0.000 1.432 579 I CB 0.233 38.272 38.000 0.066 0.000 1.359 579 I HN 0.256 nan 8.210 nan 0.000 0.571 580 S N 7.410 123.114 115.700 0.006 0.000 2.448 580 S HA 0.593 5.075 4.470 0.020 0.000 0.320 580 S C -0.580 174.072 174.600 0.086 0.000 1.071 580 S CA -0.736 57.481 58.200 0.029 0.000 1.113 580 S CB 1.462 64.683 63.200 0.035 0.000 0.972 580 S HN 0.576 nan 8.310 nan 0.000 0.465 581 V N 3.511 123.456 119.914 0.051 0.000 2.733 581 V HA 0.819 4.951 4.120 0.020 0.000 0.306 581 V C -0.385 175.737 176.094 0.048 0.000 1.084 581 V CA 0.028 62.374 62.300 0.076 0.000 0.905 581 V CB 2.031 33.661 31.823 -0.322 0.000 1.010 581 V HN 1.219 nan 8.190 nan 0.000 0.424 582 T N 3.254 117.857 114.554 0.083 0.000 2.910 582 T HA 0.741 5.103 4.350 0.020 0.000 0.287 582 T C 1.202 175.896 174.700 -0.009 0.000 1.050 582 T CA -0.064 62.064 62.100 0.046 0.000 1.011 582 T CB 1.756 70.647 68.868 0.038 0.000 1.195 582 T HN 1.306 nan 8.240 nan 0.000 0.540 583 A N 0.697 123.437 122.820 -0.135 0.000 1.978 583 A HA -0.054 4.278 4.320 0.020 0.000 0.220 583 A C 1.483 178.877 177.584 -0.316 0.000 1.170 583 A CA 1.943 53.758 52.037 -0.369 0.000 0.636 583 A CB -1.198 17.623 19.000 -0.299 0.000 0.810 583 A HN 0.960 nan 8.150 nan 0.000 0.448 584 D N -0.395 119.919 120.400 -0.143 0.000 2.395 584 D HA 0.446 5.098 4.640 0.020 0.000 0.226 584 D C 0.444 176.708 176.300 -0.061 0.000 1.146 584 D CA 0.230 54.175 54.000 -0.092 0.000 0.830 584 D CB -0.603 40.164 40.800 -0.054 0.000 0.958 584 D HN 0.387 nan 8.370 nan 0.000 0.501 585 A N 1.234 124.004 122.820 -0.083 0.000 2.546 585 A HA 0.217 4.549 4.320 0.020 0.000 0.243 585 A C 0.788 178.219 177.584 -0.255 0.000 1.063 585 A CA 0.026 51.887 52.037 -0.294 0.000 0.757 585 A CB 0.271 18.855 19.000 -0.694 0.000 0.991 585 A HN 0.335 nan 8.150 nan 0.000 0.503 586 D N 0.723 121.019 120.400 -0.174 0.000 2.360 586 D HA 0.003 4.655 4.640 0.020 0.000 0.210 586 D C 0.435 176.756 176.300 0.035 0.000 1.047 586 D CA 0.305 54.293 54.000 -0.019 0.000 0.854 586 D CB -0.405 40.442 40.800 0.078 0.000 0.936 586 D HN 0.558 nan 8.370 nan 0.000 0.514 587 F N 0.360 120.389 119.950 0.131 0.000 2.676 587 F HA 0.359 4.899 4.527 0.021 0.000 0.300 587 F C 0.310 176.155 175.800 0.076 0.000 1.160 587 F CA -1.122 56.942 58.000 0.106 0.000 1.401 587 F CB -0.890 38.175 39.000 0.107 0.000 1.037 587 F HN -0.099 nan 8.300 nan 0.000 0.522 588 V N -2.092 117.810 119.914 -0.019 0.000 3.234 588 V HA 0.551 4.683 4.120 0.020 0.000 0.317 588 V C 0.567 176.657 176.094 -0.007 0.000 1.147 588 V CA -1.938 60.336 62.300 -0.043 0.000 1.037 588 V CB 0.953 32.709 31.823 -0.111 0.000 1.148 588 V HN 0.141 nan 8.190 nan 0.000 0.455 589 R N 1.066 121.541 120.500 -0.042 0.000 2.640 589 R HA 0.134 4.486 4.340 0.020 0.000 0.270 589 R C -1.716 174.602 176.300 0.030 0.000 1.024 589 R CA -0.546 55.544 56.100 -0.016 0.000 1.085 589 R CB 0.184 30.458 30.300 -0.044 0.000 0.963 589 R HN 0.576 nan 8.270 nan 0.000 0.426 590 P HA -0.259 nan 4.420 nan 0.000 0.216 590 P C 0.811 178.134 177.300 0.037 0.000 1.154 590 P CA 1.388 64.524 63.100 0.059 0.000 0.865 590 P CB 0.083 31.827 31.700 0.072 0.000 0.789 591 E N -0.198 120.015 120.200 0.022 0.000 2.409 591 E HA -0.120 4.242 4.350 0.020 0.000 0.198 591 E C 1.442 178.052 176.600 0.016 0.000 1.024 591 E CA 0.955 57.358 56.400 0.007 0.000 0.861 591 E CB -0.847 28.844 29.700 -0.015 0.000 0.788 591 E HN 0.343 nan 8.360 nan 0.000 0.521 592 L N 0.258 121.508 121.223 0.045 0.000 2.693 592 L HA 0.232 4.584 4.340 0.020 0.000 0.235 592 L C 0.996 177.939 176.870 0.121 0.000 1.127 592 L CA -0.344 54.557 54.840 0.101 0.000 0.914 592 L CB 0.207 42.361 42.059 0.159 0.000 1.193 592 L HN -0.144 nan 8.230 nan 0.000 0.502 593 R N 1.491 122.034 120.500 0.072 0.000 2.442 593 R HA 0.262 4.614 4.340 0.020 0.000 0.291 593 R C -0.409 175.887 176.300 -0.007 0.000 1.069 593 R CA 0.412 56.538 56.100 0.044 0.000 1.022 593 R CB 0.591 30.913 30.300 0.035 0.000 0.976 593 R HN 0.224 nan 8.270 nan 0.000 0.443 594 Q N 0.463 120.234 119.800 -0.048 0.000 2.456 594 Q HA 0.720 5.072 4.340 0.020 0.000 0.284 594 Q C -1.364 174.592 176.000 -0.073 0.000 1.061 594 Q CA -0.879 54.881 55.803 -0.073 0.000 0.799 594 Q CB 2.663 31.328 28.738 -0.121 0.000 1.445 594 Q HN 0.694 nan 8.270 nan 0.000 0.411 595 A N 0.000 122.785 122.820 -0.059 0.000 2.254 595 A HA 0.000 4.332 4.320 0.020 0.000 0.244 595 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 595 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 595 A HN 0.000 nan 8.150 nan 0.000 0.486