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 3bca_1_A DATA FIRST_RESID 23 DATA SEQUENCE EARRAHEHLI RLLLEQGKCP EDGWDESTLE LFLHELAVMD SNNFLGNCGV DATA SEQUENCE GEREGRVASA LVARRHYRFI HGIGXXXXXX XXQPKAAGSS LLNKITNSLV DATA SEQUENCE LNVIKLAGVH SVASCFVVPM ATGMSLTLCF LTLRHKRPKA KYIIWPRIDQ DATA SEQUENCE KSCFKSMVTA GFEPVVIENV LEGDELRTDL KAVEAKIQEL GPEHILCLHS DATA SEQUENCE TTACFAPRVP DRLEELAVIC ANYDIPHVVN NAYGLQSSKC MHLIQQGARV DATA SEQUENCE GRIDAFVQSL DXNFMVPVGG AIIAGFNEPF IQDISKMYPG RASASPSLDV DATA SEQUENCE LITLLSLGCS GYRKLLKERK EMFVYLSTQL KKLAEAHNER LLQTPHNPIS DATA SEQUENCE LAMTLKTIDG HHDKAVTQLG SMLFTRQVSG ARAVPLGNVQ TVSGHTFRGF DATA SEQUENCE MSHADNYPCA YLNAAAAIGM KMQDVDLFIK RLDKCLNIVR KEQT 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.601 176.600 0.002 0.000 1.382 23 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 23 E CB 0.000 29.704 29.700 0.006 0.000 0.812 24 A N 3.561 126.393 122.820 0.020 0.000 1.883 24 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 24 A C 1.963 179.624 177.584 0.127 0.000 1.186 24 A CA 2.000 54.064 52.037 0.045 0.000 0.624 24 A CB -0.400 18.645 19.000 0.074 0.000 0.822 24 A HN 0.592 nan 8.150 nan 0.000 0.444 25 R N 0.073 120.648 120.500 0.125 0.000 2.096 25 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 25 R C 2.224 178.589 176.300 0.109 0.000 1.127 25 R CA 1.770 57.955 56.100 0.142 0.000 0.968 25 R CB -0.521 29.815 30.300 0.060 0.000 0.861 25 R HN 0.579 nan 8.270 nan 0.000 0.440 26 R N -0.435 120.097 120.500 0.053 0.000 2.120 26 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 26 R C 2.172 178.484 176.300 0.020 0.000 1.123 26 R CA 1.297 57.417 56.100 0.033 0.000 0.975 26 R CB -0.417 29.890 30.300 0.012 0.000 0.866 26 R HN 0.295 nan 8.270 nan 0.000 0.446 27 A N 0.928 123.728 122.820 -0.033 0.000 1.902 27 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 27 A C 1.796 179.288 177.584 -0.153 0.000 1.181 27 A CA 1.231 53.199 52.037 -0.115 0.000 0.623 27 A CB -0.639 18.237 19.000 -0.206 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 H N -0.505 118.505 119.070 -0.099 0.000 2.293 28 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 28 H C 2.041 177.261 175.328 -0.182 0.000 1.082 28 H CA 1.603 57.539 56.048 -0.187 0.000 1.308 28 H CB -0.180 29.491 29.762 -0.151 0.000 1.375 28 H HN 0.442 nan 8.280 nan 0.000 0.495 29 E N 0.355 120.585 120.200 0.050 0.000 2.118 29 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 29 E C 2.179 178.781 176.600 0.004 0.000 0.992 29 E CA 0.558 56.973 56.400 0.025 0.000 0.804 29 E CB -0.445 29.286 29.700 0.051 0.000 0.741 29 E HN 0.624 nan 8.360 nan 0.000 0.458 30 H N 0.722 119.753 119.070 -0.066 0.000 2.352 30 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 30 H C 2.208 177.491 175.328 -0.074 0.000 1.097 30 H CA 1.248 57.259 56.048 -0.061 0.000 1.311 30 H CB -0.082 29.640 29.762 -0.067 0.000 1.377 30 H HN 0.123 nan 8.280 nan 0.000 0.504 31 L N 0.211 121.295 121.223 -0.232 0.000 2.027 31 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 31 L C 2.917 179.677 176.870 -0.184 0.000 1.074 31 L CA 0.997 55.660 54.840 -0.296 0.000 0.745 31 L CB -0.378 41.341 42.059 -0.566 0.000 0.898 31 L HN 0.246 nan 8.230 nan 0.000 0.433 32 I N -0.300 120.117 120.570 -0.256 0.000 2.179 32 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 32 I C 2.847 178.942 176.117 -0.036 0.000 1.088 32 I CA 1.325 62.554 61.300 -0.118 0.000 1.357 32 I CB -0.321 37.651 38.000 -0.047 0.000 1.051 32 I HN 0.212 nan 8.210 nan 0.000 0.409 33 R N 0.754 121.220 120.500 -0.057 0.000 2.096 33 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 33 R C 2.303 178.562 176.300 -0.068 0.000 1.127 33 R CA 1.433 57.511 56.100 -0.038 0.000 0.968 33 R CB -0.241 30.039 30.300 -0.035 0.000 0.861 33 R HN 0.220 nan 8.270 nan 0.000 0.440 34 L N 0.707 121.839 121.223 -0.152 0.000 2.093 34 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 34 L C 1.985 178.824 176.870 -0.051 0.000 1.085 34 L CA 1.399 56.158 54.840 -0.135 0.000 0.755 34 L CB -0.590 41.321 42.059 -0.247 0.000 0.904 34 L HN 0.287 nan 8.230 nan 0.000 0.435 35 L N -0.861 120.354 121.223 -0.013 0.000 2.017 35 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 35 L C 2.243 179.096 176.870 -0.029 0.000 1.073 35 L CA 1.883 56.703 54.840 -0.033 0.000 0.745 35 L CB -0.531 41.487 42.059 -0.068 0.000 0.894 35 L HN 0.279 nan 8.230 nan 0.000 0.432 36 L N -1.168 120.056 121.223 0.002 0.000 2.156 36 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 36 L C 2.348 179.230 176.870 0.021 0.000 1.095 36 L CA 1.063 55.926 54.840 0.038 0.000 0.770 36 L CB -0.474 41.635 42.059 0.083 0.000 0.914 36 L HN 0.361 nan 8.230 nan 0.000 0.439 37 E N -0.800 119.402 120.200 0.004 0.000 2.140 37 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 37 E C 2.081 178.680 176.600 -0.002 0.000 0.973 37 E CA 0.443 56.844 56.400 0.003 0.000 0.829 37 E CB 0.245 29.944 29.700 -0.002 0.000 0.781 37 E HN 0.345 nan 8.360 nan 0.000 0.466 38 Q N -0.645 119.148 119.800 -0.011 0.000 2.373 38 Q HA 0.076 4.415 4.340 -0.001 0.000 0.210 38 Q C 1.044 177.033 176.000 -0.017 0.000 0.913 38 Q CA 0.841 56.637 55.803 -0.011 0.000 0.911 38 Q CB 1.066 29.797 28.738 -0.013 0.000 1.040 38 Q HN 0.370 nan 8.270 nan 0.000 0.521 39 G N 2.061 110.845 108.800 -0.027 0.000 2.273 39 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.280 39 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.280 39 G C -0.177 174.691 174.900 -0.055 0.000 1.047 39 G CA 0.731 45.808 45.100 -0.039 0.000 0.869 39 G HN 0.188 nan 8.290 nan 0.000 0.502 40 K N -1.229 119.135 120.400 -0.060 0.000 2.385 40 K HA 0.531 4.851 4.320 -0.001 0.000 0.248 40 K C 0.247 176.791 176.600 -0.093 0.000 0.955 40 K CA -0.921 55.329 56.287 -0.061 0.000 0.816 40 K CB 2.063 34.545 32.500 -0.030 0.000 1.250 40 K HN 0.139 nan 8.250 nan 0.000 0.434 41 C N 4.002 123.245 119.300 -0.096 0.000 2.634 41 C HA 0.131 4.590 4.460 -0.001 0.000 0.418 41 C C -1.837 173.105 174.990 -0.081 0.000 1.373 41 C CA -1.063 57.880 59.018 -0.124 0.000 1.756 41 C CB -0.685 27.004 27.740 -0.084 0.000 2.589 41 C HN 0.510 nan 8.230 nan 0.000 0.602 42 P HA 0.085 nan 4.420 nan 0.000 0.271 42 P C 0.613 177.928 177.300 0.024 0.000 1.218 42 P CA 0.235 63.337 63.100 0.004 0.000 0.780 42 P CB 0.556 32.302 31.700 0.077 0.000 0.901 43 E N 1.355 121.585 120.200 0.050 0.000 2.033 43 E HA -0.149 4.201 4.350 -0.001 0.000 0.199 43 E C 0.004 176.639 176.600 0.059 0.000 1.011 43 E CA 1.536 57.966 56.400 0.050 0.000 0.815 43 E CB -0.121 29.609 29.700 0.051 0.000 0.755 43 E HN 0.519 nan 8.360 nan 0.000 0.451 44 D N -0.507 119.941 120.400 0.080 0.000 2.175 44 D HA 0.289 4.928 4.640 -0.001 0.000 0.248 44 D C 0.067 176.442 176.300 0.124 0.000 1.047 44 D CA -0.156 53.897 54.000 0.088 0.000 0.883 44 D CB 1.244 42.094 40.800 0.083 0.000 1.180 44 D HN 0.056 nan 8.370 nan 0.000 0.438 45 G N 0.848 109.712 108.800 0.108 0.000 2.414 45 G HA2 0.027 3.986 3.960 -0.001 0.000 0.236 45 G HA3 0.027 3.986 3.960 -0.001 0.000 0.236 45 G C -0.323 174.730 174.900 0.254 0.000 1.293 45 G CA -0.378 44.797 45.100 0.126 0.000 0.869 45 G HN 0.301 nan 8.290 nan 0.000 0.556 46 W N 0.570 121.872 121.300 0.003 0.000 2.158 46 W HA 0.222 4.882 4.660 -0.001 0.000 0.339 46 W C 0.417 176.951 176.519 0.026 0.000 1.294 46 W CA -0.793 56.556 57.345 0.006 0.000 1.231 46 W CB 0.240 29.698 29.460 -0.005 0.000 1.143 46 W HN 0.397 nan 8.180 nan 0.000 0.571 47 D N 1.498 122.026 120.400 0.212 0.000 2.399 47 D HA -0.053 4.587 4.640 -0.001 0.000 0.241 47 D C 1.363 177.774 176.300 0.184 0.000 1.133 47 D CA 0.198 54.288 54.000 0.151 0.000 0.890 47 D CB 0.612 41.469 40.800 0.096 0.000 1.201 47 D HN 0.441 nan 8.370 nan 0.000 0.432 48 E N 0.446 120.734 120.200 0.146 0.000 2.130 48 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 48 E C 1.906 178.577 176.600 0.118 0.000 0.998 48 E CA 1.480 57.963 56.400 0.138 0.000 0.806 48 E CB 0.017 29.783 29.700 0.109 0.000 0.738 48 E HN 0.500 nan 8.360 nan 0.000 0.459 49 S N 0.474 116.232 115.700 0.097 0.000 2.359 49 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 49 S C 2.161 176.771 174.600 0.016 0.000 1.035 49 S CA 1.817 60.046 58.200 0.047 0.000 1.018 49 S CB -0.778 62.471 63.200 0.083 0.000 0.876 49 S HN 0.129 nan 8.310 nan 0.000 0.448 50 T N 2.895 117.516 114.554 0.111 0.000 2.737 50 T HA 0.039 4.388 4.350 -0.001 0.000 0.265 50 T C 1.735 176.499 174.700 0.107 0.000 1.038 50 T CA 1.302 63.430 62.100 0.046 0.000 1.144 50 T CB -0.649 68.086 68.868 -0.221 0.000 0.866 50 T HN 0.318 nan 8.240 nan 0.000 0.434 51 L N 1.519 122.939 121.223 0.328 0.000 2.012 51 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 51 L C 2.214 179.256 176.870 0.286 0.000 1.073 51 L CA 1.847 56.986 54.840 0.498 0.000 0.748 51 L CB -0.640 41.641 42.059 0.370 0.000 0.891 51 L HN 0.250 nan 8.230 nan 0.000 0.431 52 E N -0.930 119.338 120.200 0.113 0.000 2.158 52 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 52 E C 2.127 178.627 176.600 -0.165 0.000 0.982 52 E CA 0.814 57.193 56.400 -0.034 0.000 0.823 52 E CB -0.177 29.492 29.700 -0.052 0.000 0.766 52 E HN 0.339 nan 8.360 nan 0.000 0.468 53 L N 0.777 121.950 121.223 -0.083 0.000 1.990 53 L HA -0.205 4.134 4.340 -0.001 0.000 0.213 53 L C 2.152 179.101 176.870 0.132 0.000 1.072 53 L CA 1.648 56.462 54.840 -0.043 0.000 0.755 53 L CB -0.796 41.199 42.059 -0.108 0.000 0.889 53 L HN 0.100 nan 8.230 nan 0.000 0.432 54 F N -0.454 119.538 119.950 0.069 0.000 2.095 54 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 54 F C 2.211 178.137 175.800 0.209 0.000 1.104 54 F CA 1.732 59.834 58.000 0.169 0.000 1.232 54 F CB -0.525 38.679 39.000 0.340 0.000 0.987 54 F HN 0.044 nan 8.300 nan 0.000 0.475 55 L N -0.619 120.657 121.223 0.088 0.000 2.046 55 L HA -0.281 4.059 4.340 -0.001 0.000 0.208 55 L C 2.643 179.656 176.870 0.238 0.000 1.077 55 L CA 1.813 56.711 54.840 0.096 0.000 0.747 55 L CB -1.130 40.964 42.059 0.058 0.000 0.896 55 L HN 0.276 nan 8.230 nan 0.000 0.432 56 H N -0.574 118.539 119.070 0.071 0.000 2.387 56 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 56 H C 2.137 177.451 175.328 -0.024 0.000 1.090 56 H CA 0.853 56.920 56.048 0.032 0.000 1.332 56 H CB 0.326 30.126 29.762 0.064 0.000 1.386 56 H HN 0.353 nan 8.280 nan 0.000 0.516 57 E N 0.807 121.079 120.200 0.121 0.000 2.150 57 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 57 E C 2.417 179.021 176.600 0.007 0.000 0.985 57 E CA 0.283 56.718 56.400 0.060 0.000 0.814 57 E CB -0.021 29.732 29.700 0.088 0.000 0.752 57 E HN 0.483 nan 8.360 nan 0.000 0.466 58 L N 0.482 121.672 121.223 -0.056 0.000 2.027 58 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 58 L C 2.518 179.387 176.870 -0.002 0.000 1.074 58 L CA 1.104 55.936 54.840 -0.013 0.000 0.745 58 L CB -0.408 41.646 42.059 -0.008 0.000 0.898 58 L HN 0.065 nan 8.230 nan 0.000 0.433 59 A N -0.762 121.898 122.820 -0.268 0.000 1.972 59 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 59 A C 2.263 179.703 177.584 -0.240 0.000 1.169 59 A CA 1.369 53.012 52.037 -0.656 0.000 0.635 59 A CB -0.754 17.652 19.000 -0.990 0.000 0.810 59 A HN 0.231 nan 8.150 nan 0.000 0.446 60 V N -0.109 119.750 119.914 -0.091 0.000 2.568 60 V HA -0.313 3.806 4.120 -0.001 0.000 0.253 60 V C 2.442 178.653 176.094 0.196 0.000 1.072 60 V CA 2.266 64.588 62.300 0.037 0.000 1.084 60 V CB -0.646 31.195 31.823 0.031 0.000 0.676 60 V HN 0.643 nan 8.190 nan 0.000 0.469 61 M N -1.037 118.663 119.600 0.167 0.000 2.562 61 M HA 0.044 4.523 4.480 -0.001 0.000 0.257 61 M C 0.056 176.527 176.300 0.286 0.000 1.099 61 M CA 0.501 55.976 55.300 0.292 0.000 1.099 61 M CB -0.121 32.578 32.600 0.166 0.000 1.427 61 M HN 0.189 nan 8.290 nan 0.000 0.489 62 D N 0.413 120.854 120.400 0.068 0.000 2.308 62 D HA 0.078 4.717 4.640 -0.001 0.000 0.251 62 D C 1.115 177.059 176.300 -0.593 0.000 1.127 62 D CA 0.030 53.955 54.000 -0.126 0.000 0.876 62 D CB 1.355 42.136 40.800 -0.032 0.000 1.176 62 D HN 0.136 nan 8.370 nan 0.000 0.446 63 S N 2.961 118.123 115.700 -0.896 0.000 2.387 63 S HA -0.273 4.196 4.470 -0.001 0.000 0.230 63 S C 1.441 175.664 174.600 -0.629 0.000 1.035 63 S CA 1.073 58.436 58.200 -1.395 0.000 1.014 63 S CB -0.364 62.431 63.200 -0.675 0.000 0.836 63 S HN 0.626 nan 8.310 nan 0.000 0.466 64 N N 2.662 121.220 118.700 -0.237 0.000 2.348 64 N HA -0.148 4.591 4.740 -0.001 0.000 0.185 64 N C 0.800 176.223 175.510 -0.146 0.000 1.019 64 N CA 1.316 54.261 53.050 -0.174 0.000 0.880 64 N CB -0.798 37.519 38.487 -0.283 0.000 0.965 64 N HN 0.460 nan 8.380 nan 0.000 0.437 65 N N -0.225 118.385 118.700 -0.150 0.000 2.280 65 N HA 0.069 4.808 4.740 -0.001 0.000 0.192 65 N C -0.473 175.128 175.510 0.151 0.000 1.109 65 N CA -0.122 52.907 53.050 -0.036 0.000 0.855 65 N CB -0.037 38.408 38.487 -0.071 0.000 0.974 65 N HN 0.064 nan 8.380 nan 0.000 0.482 66 F N 1.420 121.352 119.950 -0.029 0.000 2.538 66 F HA 0.095 4.621 4.527 -0.001 0.000 0.371 66 F C 1.939 177.725 175.800 -0.023 0.000 1.087 66 F CA -0.734 57.253 58.000 -0.021 0.000 1.250 66 F CB 0.234 39.229 39.000 -0.008 0.000 1.110 66 F HN -0.134 nan 8.300 nan 0.000 0.570 67 L N 2.504 123.814 121.223 0.145 0.000 2.131 67 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 67 L C 2.230 179.138 176.870 0.063 0.000 1.092 67 L CA 1.437 56.317 54.840 0.068 0.000 0.759 67 L CB -0.598 41.476 42.059 0.025 0.000 0.903 67 L HN 0.818 nan 8.230 nan 0.000 0.435 68 G N -0.969 107.875 108.800 0.075 0.000 3.141 68 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.218 68 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.218 68 G C 0.503 175.456 174.900 0.087 0.000 1.170 68 G CA -0.361 44.774 45.100 0.058 0.000 0.769 68 G HN 0.265 nan 8.290 nan 0.000 0.546 69 N N 0.537 119.316 118.700 0.131 0.000 2.513 69 N HA 0.170 4.909 4.740 -0.001 0.000 0.268 69 N C -0.114 175.431 175.510 0.058 0.000 1.180 69 N CA -0.007 53.115 53.050 0.119 0.000 0.948 69 N CB 1.050 39.608 38.487 0.119 0.000 1.083 69 N HN 0.199 nan 8.380 nan 0.000 0.455 70 C N 1.324 120.651 119.300 0.046 0.000 2.507 70 C HA 0.894 5.353 4.460 -0.001 0.000 0.319 70 C C 0.449 175.449 174.990 0.017 0.000 1.208 70 C CA -0.893 58.139 59.018 0.025 0.000 1.619 70 C CB 0.546 28.298 27.740 0.020 0.000 2.230 70 C HN 0.673 nan 8.230 nan 0.000 0.492 71 G N 1.280 110.086 108.800 0.008 0.000 2.487 71 G HA2 0.588 4.547 3.960 -0.001 0.000 0.314 71 G HA3 0.588 4.547 3.960 -0.001 0.000 0.314 71 G C -0.088 174.814 174.900 0.003 0.000 1.267 71 G CA -0.127 44.976 45.100 0.005 0.000 0.937 71 G HN 1.946 nan 8.290 nan 0.000 0.481 72 V N 0.763 120.678 119.914 0.003 0.000 2.991 72 V HA 0.684 4.803 4.120 -0.001 0.000 0.355 72 V C 0.657 176.751 176.094 -0.001 0.000 1.384 72 V CA 0.289 62.590 62.300 0.001 0.000 1.171 72 V CB 0.104 31.928 31.823 0.001 0.000 1.190 72 V HN 0.788 nan 8.190 nan 0.000 0.540 73 G N 0.716 109.516 108.800 0.000 0.000 3.016 73 G HA2 0.572 4.531 3.960 -0.001 0.000 0.270 73 G HA3 0.572 4.531 3.960 -0.001 0.000 0.270 73 G C 0.375 175.276 174.900 0.002 0.000 1.352 73 G CA 0.386 45.486 45.100 -0.001 0.000 1.060 73 G HN 0.252 nan 8.290 nan 0.000 0.538 74 E N -0.909 119.292 120.200 0.002 0.000 2.452 74 E HA 0.024 4.373 4.350 -0.001 0.000 0.197 74 E C 0.907 177.513 176.600 0.010 0.000 1.022 74 E CA 0.067 56.469 56.400 0.003 0.000 0.890 74 E CB 0.508 30.208 29.700 -0.000 0.000 0.918 74 E HN 0.396 nan 8.360 nan 0.000 0.496 75 R N 1.068 121.581 120.500 0.020 0.000 2.629 75 R HA 0.132 4.472 4.340 -0.001 0.000 0.277 75 R C -0.067 176.292 176.300 0.098 0.000 1.637 75 R CA -0.130 55.997 56.100 0.045 0.000 1.663 75 R CB 0.435 30.760 30.300 0.043 0.000 1.228 75 R HN -0.167 nan 8.270 nan 0.000 0.632 76 E N 0.691 120.931 120.200 0.067 0.000 2.479 76 E HA 0.081 4.431 4.350 -0.001 0.000 0.193 76 E C 0.883 177.493 176.600 0.016 0.000 1.049 76 E CA 0.603 57.055 56.400 0.087 0.000 0.870 76 E CB 0.863 30.576 29.700 0.022 0.000 0.944 76 E HN 0.847 nan 8.360 nan 0.000 0.492 77 G N 2.600 111.341 108.800 -0.100 0.000 2.221 77 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.265 77 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.265 77 G C 0.109 174.874 174.900 -0.224 0.000 1.041 77 G CA 0.373 45.259 45.100 -0.356 0.000 0.807 77 G HN 0.201 nan 8.290 nan 0.000 0.502 78 R N -1.070 119.359 120.500 -0.117 0.000 2.594 78 R HA 0.488 4.827 4.340 -0.001 0.000 0.272 78 R C -0.018 176.236 176.300 -0.076 0.000 1.074 78 R CA -0.131 55.918 56.100 -0.084 0.000 1.105 78 R CB 1.212 31.482 30.300 -0.050 0.000 1.008 78 R HN 0.149 nan 8.270 nan 0.000 0.472 79 V N 1.648 121.523 119.914 -0.064 0.000 2.525 79 V HA 0.255 4.374 4.120 -0.001 0.000 0.299 79 V C 0.546 176.620 176.094 -0.033 0.000 1.034 79 V CA -0.535 61.737 62.300 -0.047 0.000 0.863 79 V CB 1.561 33.355 31.823 -0.048 0.000 0.999 79 V HN 1.006 nan 8.190 nan 0.000 0.423 80 A N 3.124 125.931 122.820 -0.023 0.000 1.898 80 A HA 0.076 4.395 4.320 -0.001 0.000 0.214 80 A C 1.426 179.000 177.584 -0.016 0.000 1.183 80 A CA 1.361 53.388 52.037 -0.017 0.000 0.622 80 A CB -0.043 18.950 19.000 -0.012 0.000 0.824 80 A HN 0.806 nan 8.150 nan 0.000 0.444 81 S N -0.815 114.878 115.700 -0.011 0.000 2.438 81 S HA 0.526 4.995 4.470 -0.001 0.000 0.293 81 S C 1.024 175.615 174.600 -0.016 0.000 1.141 81 S CA -0.033 58.161 58.200 -0.010 0.000 1.080 81 S CB 1.284 64.482 63.200 -0.002 0.000 0.978 81 S HN 0.730 nan 8.310 nan 0.000 0.479 82 A N 5.567 128.372 122.820 -0.024 0.000 1.972 82 A HA 0.016 4.335 4.320 -0.001 0.000 0.219 82 A C 1.958 179.518 177.584 -0.040 0.000 1.169 82 A CA 1.190 53.207 52.037 -0.034 0.000 0.635 82 A CB -0.680 18.299 19.000 -0.035 0.000 0.810 82 A HN 0.883 nan 8.150 nan 0.000 0.446 83 L N -0.724 120.479 121.223 -0.033 0.000 2.046 83 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 83 L C 2.522 179.363 176.870 -0.047 0.000 1.077 83 L CA 1.154 55.969 54.840 -0.043 0.000 0.747 83 L CB -0.637 41.403 42.059 -0.032 0.000 0.896 83 L HN 0.263 nan 8.230 nan 0.000 0.432 84 V N -0.001 119.908 119.914 -0.010 0.000 2.270 84 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 84 V C 2.771 178.916 176.094 0.085 0.000 1.043 84 V CA 1.763 64.092 62.300 0.048 0.000 1.014 84 V CB -0.886 30.985 31.823 0.080 0.000 0.645 84 V HN 0.460 nan 8.190 nan 0.000 0.447 85 A N 0.147 122.987 122.820 0.033 0.000 1.873 85 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 85 A C 2.359 179.927 177.584 -0.027 0.000 1.193 85 A CA 2.295 54.339 52.037 0.012 0.000 0.629 85 A CB -0.599 18.378 19.000 -0.039 0.000 0.826 85 A HN 0.515 nan 8.150 nan 0.000 0.447 86 R N -0.558 119.889 120.500 -0.087 0.000 2.083 86 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 86 R C 2.494 178.641 176.300 -0.254 0.000 1.137 86 R CA 1.727 57.727 56.100 -0.168 0.000 0.951 86 R CB -0.423 29.788 30.300 -0.148 0.000 0.851 86 R HN 0.771 nan 8.270 nan 0.000 0.434 87 R N 0.123 120.490 120.500 -0.222 0.000 2.189 87 R HA -0.101 4.238 4.340 -0.001 0.000 0.223 87 R C 0.697 176.822 176.300 -0.293 0.000 1.092 87 R CA 1.456 57.378 56.100 -0.297 0.000 0.989 87 R CB -0.151 29.969 30.300 -0.300 0.000 0.876 87 R HN 0.379 nan 8.270 nan 0.000 0.457 88 H N -0.489 118.598 119.070 0.028 0.000 2.520 88 H HA 0.084 4.639 4.556 -0.001 0.000 0.284 88 H C -0.347 175.209 175.328 0.380 0.000 1.037 88 H CA -0.120 56.045 56.048 0.195 0.000 1.168 88 H CB 0.025 29.872 29.762 0.142 0.000 1.497 88 H HN 0.224 nan 8.280 nan 0.000 0.547 89 Y N 0.795 121.214 120.300 0.199 0.000 4.079 89 Y HA -0.365 4.184 4.550 -0.001 0.000 0.223 89 Y C 0.741 176.575 175.900 -0.111 0.000 1.155 89 Y CA 0.838 59.020 58.100 0.137 0.000 1.805 89 Y CB -2.067 36.612 38.460 0.365 0.000 1.571 89 Y HN 0.314 nan 8.280 nan 0.000 0.654 90 R N -3.576 116.918 120.500 -0.009 0.000 3.878 90 R HA -0.226 4.114 4.340 -0.001 0.000 0.330 90 R C -0.736 175.409 176.300 -0.258 0.000 1.186 90 R CA 1.066 57.071 56.100 -0.159 0.000 0.885 90 R CB -2.323 27.826 30.300 -0.252 0.000 1.377 90 R HN 0.302 nan 8.270 nan 0.000 0.523 91 F N 0.619 120.598 119.950 0.049 0.000 2.413 91 F HA 0.212 4.738 4.527 -0.001 0.000 0.359 91 F C 1.766 177.528 175.800 -0.064 0.000 1.122 91 F CA -0.497 57.504 58.000 0.001 0.000 1.160 91 F CB 0.636 39.654 39.000 0.029 0.000 1.146 91 F HN -0.087 nan 8.300 nan 0.000 0.514 92 I N 1.031 121.601 120.570 0.000 0.000 3.971 92 I HA -0.005 4.164 4.170 -0.001 0.000 0.303 92 I C 1.773 177.825 176.117 -0.108 0.000 1.233 92 I CA 0.475 61.700 61.300 -0.125 0.000 1.346 92 I CB -0.975 36.877 38.000 -0.247 0.000 1.273 92 I HN 0.635 nan 8.210 nan 0.000 0.448 93 H N 1.573 120.637 119.070 -0.010 0.000 2.545 93 H HA 0.212 4.767 4.556 -0.001 0.000 0.282 93 H C 1.360 176.676 175.328 -0.021 0.000 1.020 93 H CA 0.654 56.687 56.048 -0.025 0.000 1.243 93 H CB 0.056 29.797 29.762 -0.036 0.000 1.377 93 H HN 0.461 nan 8.280 nan 0.000 0.581 94 G N 0.807 109.663 108.800 0.093 0.000 2.750 94 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.228 94 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.228 94 G C -0.010 174.901 174.900 0.020 0.000 1.367 94 G CA -0.191 44.927 45.100 0.030 0.000 0.871 94 G HN 0.431 nan 8.290 nan 0.000 0.560 95 I N -1.124 119.430 120.570 -0.027 0.000 2.577 95 I HA 0.789 4.958 4.170 -0.001 0.000 0.305 95 I C 1.058 177.141 176.117 -0.057 0.000 0.986 95 I CA -0.504 60.764 61.300 -0.053 0.000 1.189 95 I CB 1.352 39.296 38.000 -0.092 0.000 1.355 95 I HN 1.049 nan 8.210 nan 0.000 0.476 106 P HA 0.233 nan 4.420 nan 0.000 0.284 106 P C 0.278 177.528 177.300 -0.083 0.000 1.258 106 P CA -0.425 62.646 63.100 -0.048 0.000 0.824 106 P CB 1.333 33.013 31.700 -0.033 0.000 1.038 107 K N 0.364 120.668 120.400 -0.160 0.000 2.243 107 K HA 0.224 4.544 4.320 -0.001 0.000 0.201 107 K C 0.621 177.026 176.600 -0.325 0.000 1.051 107 K CA 0.497 56.614 56.287 -0.283 0.000 0.970 107 K CB 0.061 32.308 32.500 -0.423 0.000 0.755 107 K HN 0.377 nan 8.250 nan 0.000 0.465 108 A N 0.945 123.641 122.820 -0.206 0.000 3.159 108 A HA 0.646 4.965 4.320 -0.001 0.000 0.330 108 A C 0.770 178.355 177.584 0.002 0.000 1.032 108 A CA -0.307 51.683 52.037 -0.077 0.000 0.841 108 A CB 0.721 19.706 19.000 -0.024 0.000 1.093 108 A HN 0.270 nan 8.150 nan 0.000 0.478 109 A N 0.490 123.325 122.820 0.025 0.000 1.972 109 A HA 0.116 4.435 4.320 -0.001 0.000 0.219 109 A C 2.059 179.694 177.584 0.084 0.000 1.169 109 A CA 2.269 54.343 52.037 0.061 0.000 0.635 109 A CB -0.484 18.576 19.000 0.099 0.000 0.810 109 A HN 1.069 nan 8.150 nan 0.000 0.446 110 G N -1.325 107.546 108.800 0.119 0.000 2.396 110 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.214 110 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.214 110 G C 1.760 176.783 174.900 0.204 0.000 1.166 110 G CA 1.049 46.251 45.100 0.170 0.000 0.793 110 G HN 0.467 nan 8.290 nan 0.000 0.533 111 S N 0.456 116.287 115.700 0.219 0.000 2.399 111 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 111 S C 2.547 177.156 174.600 0.016 0.000 1.022 111 S CA 1.362 59.640 58.200 0.131 0.000 0.983 111 S CB -0.215 63.084 63.200 0.165 0.000 0.803 111 S HN 0.417 nan 8.310 nan 0.000 0.480 112 S N 1.116 116.831 115.700 0.024 0.000 2.368 112 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 112 S C 1.832 176.427 174.600 -0.007 0.000 1.029 112 S CA 0.889 59.085 58.200 -0.007 0.000 0.988 112 S CB -0.368 62.829 63.200 -0.005 0.000 0.838 112 S HN 0.361 nan 8.310 nan 0.000 0.462 113 L N 1.739 122.974 121.223 0.019 0.000 2.056 113 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 113 L C 2.196 179.072 176.870 0.010 0.000 1.078 113 L CA 1.593 56.451 54.840 0.030 0.000 0.749 113 L CB -0.911 41.187 42.059 0.064 0.000 0.901 113 L HN 0.495 nan 8.230 nan 0.000 0.433 114 L N -0.217 120.985 121.223 -0.035 0.000 2.013 114 L HA -0.322 4.017 4.340 -0.001 0.000 0.212 114 L C 2.364 179.169 176.870 -0.109 0.000 1.073 114 L CA 2.186 56.954 54.840 -0.120 0.000 0.753 114 L CB -0.503 41.374 42.059 -0.303 0.000 0.890 114 L HN 0.502 nan 8.230 nan 0.000 0.432 115 N N -0.090 118.551 118.700 -0.097 0.000 2.084 115 N HA -0.250 4.489 4.740 -0.001 0.000 0.190 115 N C 1.888 177.353 175.510 -0.074 0.000 1.030 115 N CA 1.527 54.520 53.050 -0.095 0.000 0.849 115 N CB -0.170 38.264 38.487 -0.087 0.000 1.012 115 N HN 0.190 nan 8.380 nan 0.000 0.423 116 K N 0.279 120.649 120.400 -0.051 0.000 2.020 116 K HA -0.111 4.209 4.320 -0.001 0.000 0.212 116 K C 1.825 178.403 176.600 -0.037 0.000 1.050 116 K CA 1.094 57.358 56.287 -0.037 0.000 0.929 116 K CB -0.311 32.179 32.500 -0.016 0.000 0.714 116 K HN 0.231 nan 8.250 nan 0.000 0.443 117 I N 1.133 121.690 120.570 -0.022 0.000 2.252 117 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 117 I C 2.239 178.310 176.117 -0.077 0.000 1.102 117 I CA 1.344 62.630 61.300 -0.023 0.000 1.385 117 I CB -1.546 36.483 38.000 0.048 0.000 1.064 117 I HN 0.193 nan 8.210 nan 0.000 0.414 118 T N 1.504 115.999 114.554 -0.098 0.000 2.746 118 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 118 T C 1.711 176.320 174.700 -0.153 0.000 1.039 118 T CA 1.391 63.401 62.100 -0.149 0.000 1.142 118 T CB -0.263 68.505 68.868 -0.167 0.000 0.866 118 T HN 0.260 nan 8.240 nan 0.000 0.444 119 N N 0.867 119.498 118.700 -0.115 0.000 2.244 119 N HA -0.027 4.712 4.740 -0.001 0.000 0.183 119 N C 2.092 177.546 175.510 -0.093 0.000 1.016 119 N CA 0.878 53.867 53.050 -0.100 0.000 0.866 119 N CB -0.550 37.904 38.487 -0.056 0.000 0.980 119 N HN 0.282 nan 8.380 nan 0.000 0.430 120 S N 0.469 116.121 115.700 -0.080 0.000 2.368 120 S HA 0.093 4.562 4.470 -0.001 0.000 0.224 120 S C 1.945 176.495 174.600 -0.084 0.000 1.029 120 S CA 0.444 58.603 58.200 -0.067 0.000 0.988 120 S CB -0.175 62.995 63.200 -0.051 0.000 0.838 120 S HN 0.196 nan 8.310 nan 0.000 0.462 121 L N 0.958 122.111 121.223 -0.116 0.000 2.042 121 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 121 L C 2.468 179.249 176.870 -0.148 0.000 1.076 121 L CA 1.079 55.834 54.840 -0.142 0.000 0.749 121 L CB -0.617 41.327 42.059 -0.192 0.000 0.893 121 L HN 0.241 nan 8.230 nan 0.000 0.432 122 V N -0.237 119.571 119.914 -0.177 0.000 2.358 122 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 122 V C 2.384 178.423 176.094 -0.092 0.000 1.047 122 V CA 1.448 63.636 62.300 -0.187 0.000 1.035 122 V CB -0.288 31.387 31.823 -0.248 0.000 0.658 122 V HN 0.292 nan 8.190 nan 0.000 0.452 123 L N 0.925 122.100 121.223 -0.081 0.000 2.013 123 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 123 L C 2.274 179.142 176.870 -0.004 0.000 1.073 123 L CA 2.424 57.239 54.840 -0.042 0.000 0.753 123 L CB -0.765 41.270 42.059 -0.040 0.000 0.890 123 L HN 0.414 nan 8.230 nan 0.000 0.432 124 N N -0.985 117.706 118.700 -0.015 0.000 2.188 124 N HA -0.147 4.592 4.740 -0.001 0.000 0.184 124 N C 1.674 177.200 175.510 0.026 0.000 1.018 124 N CA 1.599 54.652 53.050 0.006 0.000 0.858 124 N CB -0.158 38.319 38.487 -0.016 0.000 0.989 124 N HN 0.269 nan 8.380 nan 0.000 0.426 125 V N 0.734 120.653 119.914 0.009 0.000 2.453 125 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 125 V C 2.242 178.397 176.094 0.102 0.000 1.048 125 V CA 1.001 63.326 62.300 0.043 0.000 1.049 125 V CB -0.348 31.473 31.823 -0.003 0.000 0.672 125 V HN 0.291 nan 8.190 nan 0.000 0.457 126 I N -0.268 120.360 120.570 0.098 0.000 2.163 126 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 126 I C 2.560 178.754 176.117 0.127 0.000 1.085 126 I CA 1.710 63.091 61.300 0.135 0.000 1.347 126 I CB -0.369 37.714 38.000 0.139 0.000 1.044 126 I HN 0.269 nan 8.210 nan 0.000 0.408 127 K N 0.601 121.067 120.400 0.110 0.000 2.009 127 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 127 K C 2.181 178.856 176.600 0.125 0.000 1.049 127 K CA 1.503 57.865 56.287 0.126 0.000 0.929 127 K CB -0.495 32.075 32.500 0.116 0.000 0.714 127 K HN 0.270 nan 8.250 nan 0.000 0.440 128 L N 0.777 122.065 121.223 0.110 0.000 2.051 128 L HA -0.259 4.080 4.340 -0.001 0.000 0.214 128 L C 2.217 179.161 176.870 0.123 0.000 1.076 128 L CA 1.706 56.615 54.840 0.114 0.000 0.758 128 L CB -0.279 41.857 42.059 0.128 0.000 0.890 128 L HN 0.205 nan 8.230 nan 0.000 0.433 129 A N -1.661 121.241 122.820 0.135 0.000 2.167 129 A HA 0.247 4.566 4.320 -0.001 0.000 0.214 129 A C 1.674 179.308 177.584 0.084 0.000 1.151 129 A CA 0.975 53.086 52.037 0.122 0.000 0.735 129 A CB -0.170 18.919 19.000 0.147 0.000 0.802 129 A HN 0.696 nan 8.150 nan 0.000 0.467 130 G N -2.619 106.237 108.800 0.093 0.000 2.672 130 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.197 130 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.197 130 G C 0.012 174.943 174.900 0.052 0.000 0.995 130 G CA 0.057 45.209 45.100 0.087 0.000 0.754 130 G HN 0.604 nan 8.290 nan 0.000 0.505 131 V N 3.555 123.490 119.914 0.035 0.000 2.184 131 V HA 0.339 4.458 4.120 -0.001 0.000 0.262 131 V C 1.387 177.508 176.094 0.044 0.000 1.209 131 V CA 0.274 62.562 62.300 -0.019 0.000 1.070 131 V CB -0.265 31.527 31.823 -0.051 0.000 1.244 131 V HN 0.613 nan 8.190 nan 0.000 0.477 132 H N 1.505 120.634 119.070 0.099 0.000 2.491 132 H HA -0.080 4.475 4.556 -0.001 0.000 0.290 132 H C 1.941 177.339 175.328 0.118 0.000 1.050 132 H CA 1.407 57.510 56.048 0.093 0.000 1.309 132 H CB -0.089 29.714 29.762 0.069 0.000 1.392 132 H HN 0.601 nan 8.280 nan 0.000 0.554 133 S N 0.495 116.190 115.700 -0.009 0.000 2.605 133 S HA 0.111 4.580 4.470 -0.001 0.000 0.217 133 S C 0.668 175.446 174.600 0.297 0.000 0.958 133 S CA -0.198 58.109 58.200 0.178 0.000 0.919 133 S CB -0.584 62.666 63.200 0.082 0.000 0.780 133 S HN 0.277 nan 8.310 nan 0.000 0.507 134 V N 1.998 122.032 119.914 0.201 0.000 2.617 134 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 134 V C 1.239 177.354 176.094 0.034 0.000 1.040 134 V CA 0.756 63.074 62.300 0.030 0.000 1.149 134 V CB 0.455 32.309 31.823 0.052 0.000 0.914 134 V HN 0.553 nan 8.190 nan 0.000 0.487 135 A N 5.031 127.837 122.820 -0.024 0.000 2.014 135 A HA 0.461 4.781 4.320 -0.001 0.000 0.210 135 A C 1.067 178.644 177.584 -0.011 0.000 1.188 135 A CA 0.861 52.916 52.037 0.029 0.000 0.731 135 A CB 0.233 19.281 19.000 0.079 0.000 0.858 135 A HN 0.960 nan 8.150 nan 0.000 0.464 136 S N -2.088 113.570 115.700 -0.070 0.000 2.547 136 S HA 0.549 5.019 4.470 -0.001 0.000 0.270 136 S C -1.129 173.391 174.600 -0.134 0.000 1.150 136 S CA -0.073 58.090 58.200 -0.063 0.000 0.850 136 S CB 1.263 64.448 63.200 -0.024 0.000 1.118 136 S HN 1.407 nan 8.310 nan 0.000 0.461 137 C N 1.959 121.205 119.300 -0.090 0.000 3.312 137 C HA 0.988 5.447 4.460 -0.001 0.000 0.332 137 C C -1.914 173.075 174.990 -0.003 0.000 1.340 137 C CA -1.145 57.773 59.018 -0.167 0.000 1.265 137 C CB 0.197 27.781 27.740 -0.259 0.000 1.563 137 C HN 1.158 nan 8.230 nan 0.000 0.471 138 F N -0.368 119.450 119.950 -0.221 0.000 2.628 138 F HA 0.746 5.272 4.527 -0.002 0.000 0.309 138 F C -0.983 174.693 175.800 -0.206 0.000 1.108 138 F CA -1.212 56.667 58.000 -0.201 0.000 0.971 138 F CB 0.752 39.636 39.000 -0.193 0.000 1.279 138 F HN 0.564 nan 8.300 nan 0.000 0.441 139 V N 3.435 123.293 119.914 -0.094 0.000 2.572 139 V HA 0.374 4.493 4.120 -0.001 0.000 0.291 139 V C -0.280 175.773 176.094 -0.069 0.000 1.039 139 V CA -0.374 61.832 62.300 -0.156 0.000 1.055 139 V CB 1.139 32.870 31.823 -0.152 0.000 0.969 139 V HN 0.762 nan 8.190 nan 0.000 0.482 140 V N 7.740 127.567 119.914 -0.146 0.000 2.487 140 V HA 0.554 4.673 4.120 -0.001 0.000 0.298 140 V C -2.060 173.973 176.094 -0.101 0.000 1.028 140 V CA -2.069 60.165 62.300 -0.110 0.000 0.860 140 V CB 2.668 34.450 31.823 -0.070 0.000 0.991 140 V HN 0.839 nan 8.190 nan 0.000 0.427 141 P HA 0.233 nan 4.420 nan 0.000 0.228 141 P C -0.545 176.763 177.300 0.012 0.000 1.748 141 P CA 0.220 63.294 63.100 -0.044 0.000 0.909 141 P CB -0.349 31.322 31.700 -0.048 0.000 1.882 142 M N -0.094 119.517 119.600 0.018 0.000 2.644 142 M HA 0.637 5.116 4.480 -0.001 0.000 0.304 142 M C 0.346 176.658 176.300 0.021 0.000 1.215 142 M CA -1.083 54.245 55.300 0.047 0.000 0.871 142 M CB 2.679 35.331 32.600 0.087 0.000 1.740 142 M HN -0.104 nan 8.290 nan 0.000 0.464 143 A N 0.665 123.505 122.820 0.033 0.000 2.251 143 A HA 0.385 4.704 4.320 -0.001 0.000 0.278 143 A C 1.035 178.634 177.584 0.026 0.000 1.206 143 A CA -0.111 51.945 52.037 0.032 0.000 0.822 143 A CB -0.125 18.904 19.000 0.048 0.000 1.187 143 A HN 0.912 nan 8.150 nan 0.000 0.504 144 T N 0.265 114.843 114.554 0.039 0.000 2.788 144 T HA -0.069 4.281 4.350 -0.001 0.000 0.268 144 T C 1.978 176.698 174.700 0.034 0.000 1.044 144 T CA 1.812 63.932 62.100 0.033 0.000 1.139 144 T CB -0.610 68.300 68.868 0.071 0.000 0.867 144 T HN 0.887 nan 8.240 nan 0.000 0.454 145 G N 1.883 110.723 108.800 0.066 0.000 2.480 145 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 145 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 145 G C 1.528 176.447 174.900 0.031 0.000 1.200 145 G CA 0.791 45.937 45.100 0.077 0.000 0.782 145 G HN 0.268 nan 8.290 nan 0.000 0.554 146 M N 1.212 120.830 119.600 0.030 0.000 2.213 146 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 146 M C 2.749 179.040 176.300 -0.015 0.000 1.062 146 M CA 0.997 56.309 55.300 0.020 0.000 1.105 146 M CB -0.927 31.698 32.600 0.042 0.000 1.385 146 M HN 0.206 nan 8.290 nan 0.000 0.417 147 S N 0.754 116.432 115.700 -0.038 0.000 2.383 147 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 147 S C 1.980 176.457 174.600 -0.204 0.000 1.026 147 S CA 0.903 59.047 58.200 -0.093 0.000 0.981 147 S CB -0.230 62.902 63.200 -0.114 0.000 0.818 147 S HN 0.419 nan 8.310 nan 0.000 0.472 148 L N 0.929 122.002 121.223 -0.250 0.000 2.072 148 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 148 L C 2.697 179.057 176.870 -0.850 0.000 1.079 148 L CA 1.073 55.570 54.840 -0.572 0.000 0.752 148 L CB -1.082 40.723 42.059 -0.424 0.000 0.906 148 L HN 0.251 nan 8.230 nan 0.000 0.436 149 T N 0.329 114.690 114.554 -0.321 0.000 2.665 149 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 149 T C 1.854 176.515 174.700 -0.065 0.000 1.035 149 T CA 1.654 63.717 62.100 -0.061 0.000 1.151 149 T CB -0.320 68.578 68.868 0.050 0.000 0.862 149 T HN 0.120 nan 8.240 nan 0.000 0.438 150 L N 0.867 122.042 121.223 -0.080 0.000 2.042 150 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 150 L C 2.548 179.389 176.870 -0.048 0.000 1.076 150 L CA 1.597 56.428 54.840 -0.015 0.000 0.749 150 L CB -0.901 41.187 42.059 0.048 0.000 0.893 150 L HN 0.356 nan 8.230 nan 0.000 0.432 151 C N -0.777 118.398 119.300 -0.208 0.000 2.413 151 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 151 C C 2.502 177.480 174.990 -0.019 0.000 1.236 151 C CA 0.704 59.607 59.018 -0.192 0.000 1.735 151 C CB -1.414 26.110 27.740 -0.360 0.000 2.031 151 C HN 0.568 nan 8.230 nan 0.000 0.474 152 F N 1.035 121.003 119.950 0.030 0.000 2.186 152 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 152 F C 2.206 178.102 175.800 0.160 0.000 1.090 152 F CA 0.818 58.830 58.000 0.020 0.000 1.307 152 F CB -1.388 37.617 39.000 0.008 0.000 1.019 152 F HN 0.164 nan 8.300 nan 0.000 0.489 153 L N -0.760 120.654 121.223 0.319 0.000 2.093 153 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 153 L C 2.310 179.350 176.870 0.284 0.000 1.085 153 L CA 1.489 56.494 54.840 0.276 0.000 0.755 153 L CB -1.083 41.082 42.059 0.176 0.000 0.904 153 L HN 0.142 nan 8.230 nan 0.000 0.435 154 T N 0.179 114.875 114.554 0.237 0.000 2.737 154 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 154 T C 1.935 176.822 174.700 0.313 0.000 1.038 154 T CA 1.045 63.297 62.100 0.254 0.000 1.144 154 T CB -0.224 68.713 68.868 0.116 0.000 0.866 154 T HN 0.181 nan 8.240 nan 0.000 0.434 155 L N 0.900 122.295 121.223 0.287 0.000 2.265 155 L HA -0.036 4.303 4.340 -0.001 0.000 0.215 155 L C 2.756 179.729 176.870 0.172 0.000 1.117 155 L CA 0.874 55.860 54.840 0.243 0.000 0.782 155 L CB -0.481 41.692 42.059 0.191 0.000 0.914 155 L HN 0.201 nan 8.230 nan 0.000 0.441 156 R N -0.091 120.532 120.500 0.206 0.000 2.083 156 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 156 R C 2.126 178.432 176.300 0.009 0.000 1.137 156 R CA 1.958 58.161 56.100 0.172 0.000 0.951 156 R CB -0.288 30.095 30.300 0.138 0.000 0.851 156 R HN 0.408 nan 8.270 nan 0.000 0.434 157 H N 0.030 119.189 119.070 0.148 0.000 2.491 157 H HA 0.027 4.583 4.556 -0.001 0.000 0.290 157 H C 1.750 177.137 175.328 0.099 0.000 1.050 157 H CA 1.204 57.316 56.048 0.106 0.000 1.309 157 H CB 0.277 30.091 29.762 0.088 0.000 1.392 157 H HN 0.115 nan 8.280 nan 0.000 0.554 158 K N 0.679 121.204 120.400 0.208 0.000 2.116 158 K HA 0.076 4.395 4.320 -0.001 0.000 0.203 158 K C 0.439 177.093 176.600 0.090 0.000 1.052 158 K CA 0.732 57.104 56.287 0.141 0.000 0.952 158 K CB 0.352 32.934 32.500 0.138 0.000 0.729 158 K HN 0.277 nan 8.250 nan 0.000 0.446 159 R N 1.229 121.779 120.500 0.084 0.000 2.651 159 R HA 0.159 4.498 4.340 -0.001 0.000 0.282 159 R C -1.983 174.361 176.300 0.073 0.000 1.565 159 R CA -1.175 54.960 56.100 0.058 0.000 1.661 159 R CB 0.939 31.258 30.300 0.031 0.000 1.189 159 R HN -0.053 nan 8.270 nan 0.000 0.621 160 P HA -0.187 nan 4.420 nan 0.000 0.221 160 P C 0.360 177.702 177.300 0.069 0.000 1.145 160 P CA 1.208 64.342 63.100 0.056 0.000 0.795 160 P CB 0.359 32.086 31.700 0.045 0.000 0.775 161 K N -0.564 119.880 120.400 0.072 0.000 2.418 161 K HA 0.188 4.507 4.320 -0.001 0.000 0.195 161 K C 1.099 177.798 176.600 0.165 0.000 1.035 161 K CA -0.040 56.310 56.287 0.105 0.000 1.003 161 K CB 0.023 32.558 32.500 0.057 0.000 0.793 161 K HN 0.069 nan 8.250 nan 0.000 0.494 162 A N 2.453 125.356 122.820 0.138 0.000 2.440 162 A HA 0.043 4.363 4.320 -0.001 0.000 0.251 162 A C 0.875 178.589 177.584 0.217 0.000 1.089 162 A CA 0.027 52.158 52.037 0.157 0.000 0.779 162 A CB 0.214 19.251 19.000 0.061 0.000 1.022 162 A HN 0.347 nan 8.150 nan 0.000 0.492 163 K N 1.098 121.563 120.400 0.109 0.000 2.491 163 K HA 0.193 4.513 4.320 -0.001 0.000 0.211 163 K C -1.168 175.369 176.600 -0.105 0.000 1.210 163 K CA -0.070 56.206 56.287 -0.018 0.000 1.003 163 K CB 0.355 32.653 32.500 -0.338 0.000 1.009 163 K HN 0.548 nan 8.250 nan 0.000 0.577 164 Y N 1.232 121.608 120.300 0.126 0.000 2.446 164 Y HA 0.506 5.054 4.550 -0.002 0.000 0.338 164 Y C -0.217 175.636 175.900 -0.078 0.000 1.055 164 Y CA -1.145 56.979 58.100 0.039 0.000 1.101 164 Y CB 1.660 40.141 38.460 0.035 0.000 1.221 164 Y HN -0.107 nan 8.280 nan 0.000 0.460 165 I N 4.268 124.878 120.570 0.067 0.000 2.410 165 I HA 0.348 4.517 4.170 -0.001 0.000 0.286 165 I C -0.719 175.449 176.117 0.086 0.000 1.009 165 I CA -0.511 60.753 61.300 -0.059 0.000 1.111 165 I CB 1.260 39.067 38.000 -0.322 0.000 1.262 165 I HN 0.440 nan 8.210 nan 0.000 0.443 166 I N 5.542 126.174 120.570 0.103 0.000 2.416 166 I HA 0.095 4.264 4.170 -0.001 0.000 0.288 166 I C -0.948 175.327 176.117 0.263 0.000 1.051 166 I CA 0.143 61.526 61.300 0.140 0.000 1.375 166 I CB 0.621 38.650 38.000 0.047 0.000 1.407 166 I HN 0.602 nan 8.210 nan 0.000 0.516 167 W N 10.549 131.881 121.300 0.055 0.000 2.631 167 W HA 0.457 5.116 4.660 -0.002 0.000 0.321 167 W C -2.819 173.736 176.519 0.059 0.000 1.004 167 W CA -2.393 54.993 57.345 0.070 0.000 1.291 167 W CB 1.363 30.901 29.460 0.129 0.000 1.300 167 W HN 0.186 nan 8.180 nan 0.000 0.422 168 P HA 0.004 nan 4.420 nan 0.000 0.267 168 P C -0.121 176.621 177.300 -0.929 0.000 1.209 168 P CA 0.187 63.033 63.100 -0.423 0.000 0.763 168 P CB 0.500 32.030 31.700 -0.282 0.000 0.816 169 R N 4.622 124.691 120.500 -0.718 0.000 2.502 169 R HA 0.174 4.514 4.340 -0.001 0.000 0.292 169 R C -0.419 175.502 176.300 -0.632 0.000 0.998 169 R CA 0.339 55.925 56.100 -0.856 0.000 1.056 169 R CB -0.319 29.879 30.300 -0.170 0.000 0.939 169 R HN 0.541 nan 8.270 nan 0.000 0.411 170 I N 3.872 124.062 120.570 -0.633 0.000 2.534 170 I HA 0.172 4.341 4.170 -0.001 0.000 0.288 170 I C -1.203 175.072 176.117 0.264 0.000 1.077 170 I CA -0.927 60.327 61.300 -0.076 0.000 1.051 170 I CB 1.964 39.887 38.000 -0.128 0.000 1.234 170 I HN 0.622 nan 8.210 nan 0.000 0.425 171 D N 7.285 127.904 120.400 0.364 0.000 2.600 171 D HA 0.144 4.783 4.640 -0.001 0.000 0.226 171 D C -0.370 175.992 176.300 0.104 0.000 1.119 171 D CA 0.580 54.546 54.000 -0.057 0.000 1.051 171 D CB 0.158 40.538 40.800 -0.701 0.000 1.106 171 D HN 0.350 nan 8.370 nan 0.000 0.491 172 Q N 1.157 121.132 119.800 0.291 0.000 2.274 172 Q HA 0.153 4.493 4.340 -0.001 0.000 0.268 172 Q C 0.505 176.722 176.000 0.361 0.000 1.015 172 Q CA -0.458 55.552 55.803 0.344 0.000 0.775 172 Q CB 1.680 30.611 28.738 0.322 0.000 1.256 172 Q HN 0.126 nan 8.270 nan 0.000 0.442 173 K N 0.758 121.359 120.400 0.335 0.000 2.057 173 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 173 K C 1.713 178.490 176.600 0.295 0.000 1.050 173 K CA 1.372 57.847 56.287 0.313 0.000 0.935 173 K CB 0.203 32.852 32.500 0.249 0.000 0.715 173 K HN 0.449 nan 8.250 nan 0.000 0.439 174 S N 0.986 116.836 115.700 0.249 0.000 2.355 174 S HA -0.160 4.309 4.470 -0.001 0.000 0.222 174 S C 2.429 177.163 174.600 0.224 0.000 1.031 174 S CA 1.528 59.852 58.200 0.205 0.000 0.993 174 S CB -0.447 62.857 63.200 0.173 0.000 0.859 174 S HN 0.574 nan 8.310 nan 0.000 0.453 175 C N 0.275 119.747 119.300 0.287 0.000 2.425 175 C HA 0.084 4.543 4.460 -0.001 0.000 0.277 175 C C 2.282 177.431 174.990 0.265 0.000 1.280 175 C CA 0.538 59.774 59.018 0.363 0.000 1.744 175 C CB -2.096 25.922 27.740 0.463 0.000 1.989 175 C HN 0.600 nan 8.230 nan 0.000 0.491 176 F N 2.497 122.451 119.950 0.008 0.000 2.113 176 F HA -0.006 4.520 4.527 -0.002 0.000 0.297 176 F C 2.596 178.317 175.800 -0.132 0.000 1.103 176 F CA 2.164 59.965 58.000 -0.331 0.000 1.248 176 F CB -0.509 38.331 39.000 -0.267 0.000 0.999 176 F HN 0.142 nan 8.300 nan 0.000 0.475 177 K N 0.313 120.738 120.400 0.042 0.000 2.097 177 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 177 K C 2.337 178.907 176.600 -0.049 0.000 1.049 177 K CA 1.484 57.759 56.287 -0.021 0.000 0.933 177 K CB -0.366 32.199 32.500 0.108 0.000 0.717 177 K HN 0.441 nan 8.250 nan 0.000 0.442 178 S N 0.614 116.341 115.700 0.044 0.000 2.407 178 S HA -0.238 4.231 4.470 -0.001 0.000 0.235 178 S C 1.940 176.647 174.600 0.179 0.000 1.036 178 S CA 1.641 59.920 58.200 0.132 0.000 1.013 178 S CB -0.364 62.954 63.200 0.196 0.000 0.820 178 S HN 0.335 nan 8.310 nan 0.000 0.476 179 M N 0.578 120.164 119.600 -0.023 0.000 2.156 179 M HA 0.011 4.490 4.480 -0.001 0.000 0.264 179 M C 2.324 178.548 176.300 -0.126 0.000 1.067 179 M CA 1.203 56.387 55.300 -0.194 0.000 1.131 179 M CB -0.525 31.794 32.600 -0.467 0.000 1.368 179 M HN 0.242 nan 8.290 nan 0.000 0.416 180 V N 0.104 119.889 119.914 -0.215 0.000 2.307 180 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 180 V C 2.328 178.378 176.094 -0.074 0.000 1.045 180 V CA 2.245 64.451 62.300 -0.157 0.000 1.024 180 V CB -1.194 30.524 31.823 -0.174 0.000 0.651 180 V HN 0.491 nan 8.190 nan 0.000 0.449 181 T N 0.745 115.282 114.554 -0.029 0.000 2.737 181 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 181 T C 1.916 176.626 174.700 0.016 0.000 1.040 181 T CA 1.720 63.822 62.100 0.003 0.000 1.142 181 T CB -0.436 68.452 68.868 0.033 0.000 0.861 181 T HN 0.579 nan 8.240 nan 0.000 0.456 182 A N 0.323 123.194 122.820 0.086 0.000 2.168 182 A HA 0.442 4.761 4.320 -0.001 0.000 0.215 182 A C 1.935 179.471 177.584 -0.081 0.000 1.152 182 A CA 1.068 53.198 52.037 0.154 0.000 0.716 182 A CB -0.766 18.514 19.000 0.467 0.000 0.794 182 A HN 0.872 nan 8.150 nan 0.000 0.465 183 G N -2.434 106.259 108.800 -0.178 0.000 2.142 183 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.225 183 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.225 183 G C -0.153 174.362 174.900 -0.643 0.000 1.015 183 G CA 0.143 45.013 45.100 -0.383 0.000 0.716 183 G HN 0.315 nan 8.290 nan 0.000 0.508 184 F N 0.595 120.454 119.950 -0.152 0.000 2.541 184 F HA 0.611 5.137 4.527 -0.001 0.000 0.331 184 F C 0.724 176.405 175.800 -0.199 0.000 1.057 184 F CA -0.993 56.891 58.000 -0.192 0.000 0.975 184 F CB 1.144 40.007 39.000 -0.228 0.000 1.246 184 F HN 0.243 nan 8.300 nan 0.000 0.484 185 E N 1.406 121.615 120.200 0.015 0.000 2.156 185 E HA 0.419 4.768 4.350 -0.001 0.000 0.279 185 E C -2.896 173.738 176.600 0.057 0.000 0.965 185 E CA -2.325 54.076 56.400 0.002 0.000 0.789 185 E CB 0.919 30.634 29.700 0.025 0.000 1.098 185 E HN 0.126 nan 8.360 nan 0.000 0.397 186 P HA -0.003 nan 4.420 nan 0.000 0.271 186 P C -0.731 176.651 177.300 0.136 0.000 1.216 186 P CA -0.313 62.765 63.100 -0.036 0.000 0.771 186 P CB 0.722 32.261 31.700 -0.268 0.000 0.864 187 V N 4.998 125.024 119.914 0.187 0.000 2.293 187 V HA 0.124 4.244 4.120 -0.001 0.000 0.275 187 V C 0.154 176.395 176.094 0.245 0.000 1.021 187 V CA -0.664 61.736 62.300 0.167 0.000 0.815 187 V CB 1.483 33.349 31.823 0.071 0.000 1.025 187 V HN 0.241 nan 8.190 nan 0.000 0.448 188 V N 6.427 126.493 119.914 0.254 0.000 2.427 188 V HA 0.297 4.417 4.120 -0.001 0.000 0.268 188 V C 0.229 176.428 176.094 0.175 0.000 1.046 188 V CA -0.199 62.303 62.300 0.337 0.000 0.970 188 V CB 0.896 32.864 31.823 0.241 0.000 1.001 188 V HN 0.547 nan 8.190 nan 0.000 0.476 189 I N 4.721 125.356 120.570 0.108 0.000 2.312 189 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 189 I C 0.589 176.705 176.117 -0.002 0.000 1.008 189 I CA -0.697 60.621 61.300 0.030 0.000 1.226 189 I CB 1.026 39.020 38.000 -0.011 0.000 1.371 189 I HN 0.550 nan 8.210 nan 0.000 0.468 190 E N 5.027 125.247 120.200 0.033 0.000 2.398 190 E HA 0.138 4.487 4.350 -0.001 0.000 0.263 190 E C -0.129 176.474 176.600 0.006 0.000 1.046 190 E CA -0.173 56.251 56.400 0.040 0.000 0.908 190 E CB 0.847 30.588 29.700 0.067 0.000 0.963 190 E HN 0.387 nan 8.360 nan 0.000 0.431 191 N N 0.449 119.157 118.700 0.013 0.000 2.493 191 N HA 0.180 4.919 4.740 -0.001 0.000 0.275 191 N C -0.322 175.201 175.510 0.021 0.000 1.186 191 N CA -0.417 52.632 53.050 -0.003 0.000 0.978 191 N CB 1.270 39.754 38.487 -0.004 0.000 1.184 191 N HN 0.210 nan 8.380 nan 0.000 0.487 192 V N -0.520 119.397 119.914 0.006 0.000 2.439 192 V HA 0.395 4.514 4.120 -0.001 0.000 0.282 192 V C 0.107 176.219 176.094 0.029 0.000 1.039 192 V CA -1.039 61.269 62.300 0.013 0.000 0.913 192 V CB 1.102 32.922 31.823 -0.006 0.000 0.983 192 V HN 0.419 nan 8.190 nan 0.000 0.460 193 L N 4.607 125.854 121.223 0.040 0.000 2.315 193 L HA 0.469 4.808 4.340 -0.001 0.000 0.283 193 L C 0.190 177.074 176.870 0.022 0.000 1.089 193 L CA 0.592 55.462 54.840 0.049 0.000 0.833 193 L CB 0.092 42.169 42.059 0.030 0.000 1.170 193 L HN 0.857 nan 8.230 nan 0.000 0.442 194 E N 4.709 124.926 120.200 0.028 0.000 2.207 194 E HA 0.507 4.857 4.350 -0.001 0.000 0.250 194 E C 0.683 177.302 176.600 0.031 0.000 0.890 194 E CA 0.040 56.450 56.400 0.017 0.000 0.749 194 E CB 1.004 30.705 29.700 0.002 0.000 1.193 194 E HN 0.922 nan 8.360 nan 0.000 0.423 195 G N 4.298 113.110 108.800 0.019 0.000 2.675 195 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.312 195 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.312 195 G C 0.550 175.463 174.900 0.021 0.000 1.186 195 G CA 0.626 45.738 45.100 0.020 0.000 0.965 195 G HN 0.580 nan 8.290 nan 0.000 0.548 196 D N 1.830 122.266 120.400 0.060 0.000 2.454 196 D HA 0.215 4.854 4.640 -0.001 0.000 0.214 196 D C 0.967 177.382 176.300 0.192 0.000 1.088 196 D CA 0.434 54.502 54.000 0.112 0.000 0.855 196 D CB 0.358 41.214 40.800 0.094 0.000 1.025 196 D HN 0.655 nan 8.370 nan 0.000 0.502 197 E N 0.619 120.894 120.200 0.125 0.000 2.343 197 E HA 0.364 4.713 4.350 -0.001 0.000 0.269 197 E C -0.150 176.516 176.600 0.110 0.000 1.047 197 E CA -0.305 56.156 56.400 0.102 0.000 0.874 197 E CB 1.857 31.606 29.700 0.081 0.000 1.033 197 E HN 0.005 nan 8.360 nan 0.000 0.409 198 L N 3.514 124.782 121.223 0.075 0.000 2.272 198 L HA 0.446 4.785 4.340 -0.001 0.000 0.289 198 L C 0.250 177.109 176.870 -0.019 0.000 1.032 198 L CA -0.361 54.512 54.840 0.055 0.000 0.810 198 L CB 0.689 42.791 42.059 0.071 0.000 1.205 198 L HN 0.354 nan 8.230 nan 0.000 0.422 199 R N 1.243 121.725 120.500 -0.030 0.000 2.888 199 R HA 0.505 4.845 4.340 -0.001 0.000 0.264 199 R C -0.781 175.476 176.300 -0.072 0.000 1.045 199 R CA -1.050 55.009 56.100 -0.070 0.000 0.962 199 R CB 1.595 31.844 30.300 -0.086 0.000 1.210 199 R HN 0.382 nan 8.270 nan 0.000 0.479 200 T N 1.376 115.877 114.554 -0.088 0.000 2.867 200 T HA -0.056 4.293 4.350 -0.001 0.000 0.297 200 T C 0.012 174.674 174.700 -0.064 0.000 0.989 200 T CA 0.270 62.319 62.100 -0.085 0.000 1.159 200 T CB 0.074 68.891 68.868 -0.085 0.000 0.928 200 T HN 0.324 nan 8.240 nan 0.000 0.538 201 D N 3.455 123.822 120.400 -0.056 0.000 2.435 201 D HA 0.128 4.768 4.640 -0.001 0.000 0.230 201 D C 1.118 177.392 176.300 -0.043 0.000 1.215 201 D CA -0.255 53.721 54.000 -0.040 0.000 0.947 201 D CB 0.129 40.912 40.800 -0.027 0.000 1.048 201 D HN 0.476 nan 8.370 nan 0.000 0.512 202 L N 3.066 124.264 121.223 -0.042 0.000 2.141 202 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 202 L C 2.450 179.301 176.870 -0.032 0.000 1.094 202 L CA 0.728 55.544 54.840 -0.040 0.000 0.763 202 L CB -0.204 41.835 42.059 -0.034 0.000 0.908 202 L HN 0.225 nan 8.230 nan 0.000 0.437 203 K N 0.509 120.894 120.400 -0.025 0.000 2.026 203 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 203 K C 2.248 178.830 176.600 -0.029 0.000 1.048 203 K CA 1.551 57.826 56.287 -0.020 0.000 0.929 203 K CB -0.539 31.953 32.500 -0.013 0.000 0.713 203 K HN 0.270 nan 8.250 nan 0.000 0.439 204 A N 1.568 124.370 122.820 -0.030 0.000 1.933 204 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 204 A C 2.571 180.125 177.584 -0.049 0.000 1.175 204 A CA 1.503 53.521 52.037 -0.033 0.000 0.628 204 A CB -0.723 18.264 19.000 -0.021 0.000 0.814 204 A HN 0.065 nan 8.150 nan 0.000 0.444 205 V N -0.085 119.795 119.914 -0.056 0.000 2.255 205 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 205 V C 2.559 178.582 176.094 -0.119 0.000 1.051 205 V CA 2.468 64.722 62.300 -0.076 0.000 1.018 205 V CB -0.720 31.059 31.823 -0.074 0.000 0.641 205 V HN 0.803 nan 8.190 nan 0.000 0.445 206 E N 0.027 120.161 120.200 -0.110 0.000 2.110 206 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 206 E C 2.199 178.703 176.600 -0.161 0.000 0.988 206 E CA 1.241 57.544 56.400 -0.162 0.000 0.804 206 E CB -0.273 29.400 29.700 -0.045 0.000 0.745 206 E HN 0.558 nan 8.360 nan 0.000 0.458 207 A N 1.199 123.964 122.820 -0.092 0.000 1.940 207 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 207 A C 2.081 179.607 177.584 -0.098 0.000 1.176 207 A CA 1.415 53.407 52.037 -0.074 0.000 0.631 207 A CB -0.327 18.646 19.000 -0.045 0.000 0.814 207 A HN 0.056 nan 8.150 nan 0.000 0.446 208 K N -0.427 119.906 120.400 -0.112 0.000 2.155 208 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 208 K C 1.833 178.335 176.600 -0.164 0.000 1.052 208 K CA 0.868 57.078 56.287 -0.127 0.000 0.948 208 K CB -0.439 31.995 32.500 -0.110 0.000 0.728 208 K HN 0.610 nan 8.250 nan 0.000 0.448 209 I N 1.485 121.925 120.570 -0.215 0.000 2.127 209 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 209 I C 2.487 178.468 176.117 -0.227 0.000 1.075 209 I CA 1.490 62.619 61.300 -0.285 0.000 1.334 209 I CB -0.263 37.394 38.000 -0.571 0.000 1.040 209 I HN 0.224 nan 8.210 nan 0.000 0.405 210 Q N 0.134 119.804 119.800 -0.216 0.000 2.084 210 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 210 Q C 2.187 178.160 176.000 -0.046 0.000 0.978 210 Q CA 1.622 57.372 55.803 -0.088 0.000 0.844 210 Q CB -0.250 28.464 28.738 -0.039 0.000 0.898 210 Q HN 0.516 nan 8.270 nan 0.000 0.426 211 E N 0.822 120.982 120.200 -0.067 0.000 2.058 211 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 211 E C 1.871 178.439 176.600 -0.053 0.000 0.997 211 E CA 0.970 57.336 56.400 -0.057 0.000 0.801 211 E CB 0.049 29.702 29.700 -0.078 0.000 0.746 211 E HN 0.314 nan 8.360 nan 0.000 0.450 212 L N -0.663 120.508 121.223 -0.087 0.000 2.307 212 L HA 0.206 4.545 4.340 -0.001 0.000 0.211 212 L C 0.913 177.864 176.870 0.134 0.000 1.099 212 L CA 0.370 55.167 54.840 -0.072 0.000 0.816 212 L CB 0.130 42.017 42.059 -0.286 0.000 0.952 212 L HN 0.296 nan 8.230 nan 0.000 0.455 213 G N -0.002 108.849 108.800 0.085 0.000 3.209 213 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 213 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 213 G C -2.292 172.638 174.900 0.050 0.000 1.065 213 G CA -0.731 44.436 45.100 0.113 0.000 0.812 213 G HN -0.093 nan 8.290 nan 0.000 0.573 214 P HA -0.105 nan 4.420 nan 0.000 0.216 214 P C 1.554 178.840 177.300 -0.024 0.000 1.154 214 P CA 1.802 64.908 63.100 0.009 0.000 0.865 214 P CB 0.157 31.907 31.700 0.083 0.000 0.789 215 E N -1.908 118.221 120.200 -0.119 0.000 2.268 215 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 215 E C 1.435 177.930 176.600 -0.175 0.000 0.995 215 E CA 0.765 57.053 56.400 -0.186 0.000 0.836 215 E CB -0.469 29.057 29.700 -0.289 0.000 0.763 215 E HN 0.557 nan 8.360 nan 0.000 0.491 216 H N -0.671 118.457 119.070 0.095 0.000 2.539 216 H HA 0.072 4.627 4.556 -0.000 0.000 0.267 216 H C -0.052 175.395 175.328 0.199 0.000 0.982 216 H CA -0.345 55.796 56.048 0.155 0.000 1.146 216 H CB 0.457 30.361 29.762 0.237 0.000 1.382 216 H HN -0.018 nan 8.280 nan 0.000 0.577 217 I N 1.682 122.363 120.570 0.185 0.000 2.325 217 I HA -0.047 4.122 4.170 -0.001 0.000 0.291 217 I C 1.066 177.192 176.117 0.015 0.000 1.019 217 I CA -0.248 61.121 61.300 0.115 0.000 1.302 217 I CB 1.198 39.227 38.000 0.047 0.000 1.401 217 I HN 0.226 nan 8.210 nan 0.000 0.485 218 L N 7.577 128.751 121.223 -0.081 0.000 2.072 218 L HA 0.012 4.351 4.340 -0.001 0.000 0.205 218 L C 0.711 177.502 176.870 -0.132 0.000 1.079 218 L CA 1.456 56.161 54.840 -0.225 0.000 0.752 218 L CB 0.274 41.912 42.059 -0.702 0.000 0.906 218 L HN 0.910 nan 8.230 nan 0.000 0.436 219 C N -3.981 115.260 119.300 -0.097 0.000 3.253 219 C HA 0.464 4.923 4.460 -0.001 0.000 0.342 219 C C -0.806 174.216 174.990 0.054 0.000 1.306 219 C CA -1.876 57.152 59.018 0.016 0.000 1.207 219 C CB -0.002 27.797 27.740 0.099 0.000 1.479 219 C HN 0.223 nan 8.230 nan 0.000 0.469 220 L N 1.893 123.187 121.223 0.117 0.000 2.292 220 L HA 0.646 4.985 4.340 -0.001 0.000 0.284 220 L C -0.217 176.872 176.870 0.364 0.000 1.065 220 L CA 0.511 55.441 54.840 0.150 0.000 0.806 220 L CB 0.524 42.573 42.059 -0.018 0.000 1.175 220 L HN 0.977 nan 8.230 nan 0.000 0.431 221 H N 3.684 122.916 119.070 0.270 0.000 2.697 221 H HA 0.514 5.069 4.556 -0.002 0.000 0.270 221 H C -0.641 174.919 175.328 0.385 0.000 1.188 221 H CA -0.415 55.875 56.048 0.403 0.000 1.322 221 H CB 0.353 30.371 29.762 0.427 0.000 1.405 221 H HN 0.739 nan 8.280 nan 0.000 0.502 222 S N 2.837 118.769 115.700 0.386 0.000 2.730 222 S HA 0.755 5.224 4.470 -0.001 0.000 0.284 222 S C -0.359 174.298 174.600 0.095 0.000 1.153 222 S CA -0.720 57.585 58.200 0.175 0.000 0.995 222 S CB 1.973 65.353 63.200 0.301 0.000 1.058 222 S HN 0.494 nan 8.310 nan 0.000 0.552 223 T N 1.007 115.556 114.554 -0.009 0.000 2.971 223 T HA 0.549 4.898 4.350 -0.001 0.000 0.304 223 T C 0.809 175.457 174.700 -0.086 0.000 1.038 223 T CA -0.429 61.647 62.100 -0.039 0.000 1.007 223 T CB 1.744 70.556 68.868 -0.093 0.000 1.055 223 T HN 0.877 nan 8.240 nan 0.000 0.451 224 T N 0.768 115.260 114.554 -0.104 0.000 3.397 224 T HA 0.554 4.903 4.350 -0.001 0.000 0.197 224 T C 1.235 175.774 174.700 -0.269 0.000 0.837 224 T CA 0.150 62.156 62.100 -0.156 0.000 2.001 224 T CB -0.614 68.172 68.868 -0.138 0.000 1.845 224 T HN 0.779 nan 8.240 nan 0.000 0.444 225 A N 1.364 123.936 122.820 -0.413 0.000 2.546 225 A HA 0.499 4.818 4.320 -0.001 0.000 0.243 225 A C 0.752 177.853 177.584 -0.805 0.000 1.063 225 A CA -0.239 51.353 52.037 -0.741 0.000 0.757 225 A CB -1.487 16.772 19.000 -1.234 0.000 0.991 225 A HN 1.310 nan 8.150 nan 0.000 0.503 226 C N -0.063 118.912 119.300 -0.542 0.000 3.320 226 C HA 0.725 5.185 4.460 -0.001 0.000 0.335 226 C C -0.513 174.368 174.990 -0.181 0.000 1.430 226 C CA -1.547 57.255 59.018 -0.360 0.000 1.271 226 C CB 0.079 27.620 27.740 -0.332 0.000 1.609 226 C HN 0.728 nan 8.230 nan 0.000 0.457 227 F N 2.086 122.060 119.950 0.041 0.000 2.504 227 F HA 0.492 5.018 4.527 -0.002 0.000 0.369 227 F C 1.354 177.144 175.800 -0.017 0.000 1.082 227 F CA 0.425 58.472 58.000 0.079 0.000 1.216 227 F CB 0.470 39.582 39.000 0.186 0.000 1.108 227 F HN 0.958 nan 8.300 nan 0.000 0.554 228 A N 5.939 128.872 122.820 0.189 0.000 2.520 228 A HA 0.176 4.495 4.320 -0.001 0.000 0.235 228 A C -1.533 176.007 177.584 -0.074 0.000 1.065 228 A CA -1.064 50.992 52.037 0.032 0.000 0.764 228 A CB -0.203 18.818 19.000 0.035 0.000 1.002 228 A HN 0.598 nan 8.150 nan 0.000 0.502 229 P HA 0.042 nan 4.420 nan 0.000 0.257 229 P C 0.389 177.626 177.300 -0.105 0.000 1.281 229 P CA -0.042 62.927 63.100 -0.218 0.000 0.826 229 P CB 0.053 31.549 31.700 -0.341 0.000 1.237 230 R N 1.211 121.641 120.500 -0.117 0.000 2.734 230 R HA 0.256 4.595 4.340 -0.001 0.000 0.266 230 R C -0.053 176.174 176.300 -0.122 0.000 1.044 230 R CA 0.208 56.210 56.100 -0.163 0.000 1.128 230 R CB 0.557 30.608 30.300 -0.415 0.000 1.010 230 R HN -0.038 nan 8.270 nan 0.000 0.461 231 V N 0.588 120.435 119.914 -0.111 0.000 3.074 231 V HA 0.570 4.689 4.120 -0.001 0.000 0.314 231 V C -2.585 173.436 176.094 -0.122 0.000 1.117 231 V CA -2.843 59.407 62.300 -0.083 0.000 1.014 231 V CB 1.641 33.457 31.823 -0.011 0.000 1.057 231 V HN 0.684 nan 8.190 nan 0.000 0.438 232 P HA 0.062 nan 4.420 nan 0.000 0.263 232 P C -0.395 176.843 177.300 -0.104 0.000 1.175 232 P CA 0.499 63.525 63.100 -0.124 0.000 0.761 232 P CB 0.132 31.768 31.700 -0.107 0.000 0.794 233 D N 2.434 122.775 120.400 -0.099 0.000 2.390 233 D HA -0.031 4.608 4.640 -0.001 0.000 0.236 233 D C 0.646 176.912 176.300 -0.056 0.000 1.189 233 D CA 0.400 54.352 54.000 -0.080 0.000 0.887 233 D CB 0.485 41.250 40.800 -0.057 0.000 1.198 233 D HN 0.227 nan 8.370 nan 0.000 0.444 234 R N 2.094 122.560 120.500 -0.057 0.000 3.247 234 R HA 0.101 4.440 4.340 -0.001 0.000 0.212 234 R C 1.274 177.565 176.300 -0.014 0.000 1.604 234 R CA -0.204 55.867 56.100 -0.049 0.000 1.279 234 R CB -0.117 30.145 30.300 -0.064 0.000 1.277 234 R HN 0.324 nan 8.270 nan 0.000 0.669 235 L N 0.787 122.016 121.223 0.009 0.000 2.083 235 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 235 L C 1.848 178.753 176.870 0.059 0.000 1.083 235 L CA 1.514 56.400 54.840 0.077 0.000 0.752 235 L CB -0.237 41.848 42.059 0.044 0.000 0.899 235 L HN 0.553 nan 8.230 nan 0.000 0.433 236 E N 0.303 120.501 120.200 -0.003 0.000 2.051 236 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 236 E C 2.049 178.641 176.600 -0.013 0.000 0.991 236 E CA 1.467 57.854 56.400 -0.021 0.000 0.799 236 E CB -0.041 29.637 29.700 -0.036 0.000 0.748 236 E HN 0.487 nan 8.360 nan 0.000 0.449 237 E N 0.977 121.167 120.200 -0.018 0.000 2.047 237 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 237 E C 2.134 178.716 176.600 -0.030 0.000 0.987 237 E CA 0.701 57.087 56.400 -0.023 0.000 0.799 237 E CB -0.167 29.516 29.700 -0.029 0.000 0.752 237 E HN 0.171 nan 8.360 nan 0.000 0.449 238 L N 0.356 121.550 121.223 -0.047 0.000 2.083 238 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 238 L C 2.405 179.182 176.870 -0.155 0.000 1.083 238 L CA 1.088 55.850 54.840 -0.130 0.000 0.752 238 L CB -0.530 41.413 42.059 -0.194 0.000 0.899 238 L HN 0.169 nan 8.230 nan 0.000 0.433 239 A N -0.392 122.421 122.820 -0.010 0.000 1.933 239 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 239 A C 2.351 179.946 177.584 0.018 0.000 1.175 239 A CA 1.738 53.823 52.037 0.081 0.000 0.628 239 A CB -0.747 18.315 19.000 0.103 0.000 0.814 239 A HN 0.190 nan 8.150 nan 0.000 0.444 240 V N 0.165 120.077 119.914 -0.004 0.000 2.270 240 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 240 V C 2.424 178.524 176.094 0.009 0.000 1.043 240 V CA 2.021 64.316 62.300 -0.008 0.000 1.014 240 V CB -0.688 31.127 31.823 -0.015 0.000 0.645 240 V HN 0.582 nan 8.190 nan 0.000 0.447 241 I N -0.460 120.127 120.570 0.027 0.000 2.113 241 I HA -0.361 3.808 4.170 -0.001 0.000 0.242 241 I C 2.610 178.815 176.117 0.148 0.000 1.064 241 I CA 1.942 63.310 61.300 0.113 0.000 1.320 241 I CB -0.536 37.507 38.000 0.071 0.000 1.028 241 I HN 0.373 nan 8.210 nan 0.000 0.406 242 C N 0.485 119.808 119.300 0.039 0.000 2.429 242 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 242 C C 3.178 178.203 174.990 0.058 0.000 1.262 242 C CA 0.833 59.878 59.018 0.045 0.000 1.733 242 C CB -1.299 26.437 27.740 -0.006 0.000 2.010 242 C HN 0.624 nan 8.230 nan 0.000 0.483 243 A N 1.183 124.022 122.820 0.032 0.000 1.902 243 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 243 A C 1.907 179.479 177.584 -0.020 0.000 1.181 243 A CA 2.026 54.065 52.037 0.004 0.000 0.623 243 A CB -0.520 18.473 19.000 -0.012 0.000 0.818 243 A HN 0.651 nan 8.150 nan 0.000 0.443 244 N N -1.287 117.388 118.700 -0.041 0.000 2.171 244 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 244 N C 1.182 176.553 175.510 -0.232 0.000 1.021 244 N CA 1.343 54.298 53.050 -0.158 0.000 0.854 244 N CB -0.501 37.843 38.487 -0.238 0.000 0.994 244 N HN 0.621 nan 8.380 nan 0.000 0.426 245 Y N 0.661 120.945 120.300 -0.027 0.000 2.529 245 Y HA 0.029 4.579 4.550 -0.001 0.000 0.290 245 Y C 0.154 176.039 175.900 -0.025 0.000 1.177 245 Y CA -0.010 58.075 58.100 -0.025 0.000 1.305 245 Y CB -0.057 38.387 38.460 -0.026 0.000 1.047 245 Y HN 0.002 nan 8.280 nan 0.000 0.522 246 D N 0.696 121.145 120.400 0.082 0.000 2.718 246 D HA -0.209 4.430 4.640 -0.001 0.000 0.242 246 D C -0.886 175.441 176.300 0.044 0.000 1.123 246 D CA 0.472 54.496 54.000 0.040 0.000 0.690 246 D CB -1.337 39.472 40.800 0.015 0.000 1.059 246 D HN 0.342 nan 8.370 nan 0.000 0.429 247 I N 0.164 120.767 120.570 0.055 0.000 2.545 247 I HA 0.419 4.588 4.170 -0.001 0.000 0.292 247 I C -2.001 174.142 176.117 0.042 0.000 1.040 247 I CA -2.339 58.985 61.300 0.040 0.000 1.068 247 I CB 2.233 40.258 38.000 0.042 0.000 1.251 247 I HN -0.133 nan 8.210 nan 0.000 0.424 248 P HA 0.011 nan 4.420 nan 0.000 0.268 248 P C -1.179 176.226 177.300 0.175 0.000 1.208 248 P CA 0.222 63.358 63.100 0.060 0.000 0.777 248 P CB 0.281 32.000 31.700 0.031 0.000 0.875 249 H N 0.737 119.862 119.070 0.092 0.000 2.823 249 H HA 0.463 5.018 4.556 -0.001 0.000 0.332 249 H C -1.478 173.973 175.328 0.205 0.000 0.980 249 H CA -0.962 55.170 56.048 0.139 0.000 1.286 249 H CB 0.907 30.734 29.762 0.108 0.000 1.541 249 H HN 0.038 nan 8.280 nan 0.000 0.521 250 V N 6.605 126.765 119.914 0.410 0.000 2.384 250 V HA 0.171 4.290 4.120 -0.001 0.000 0.287 250 V C -0.208 176.088 176.094 0.336 0.000 1.020 250 V CA -0.754 61.729 62.300 0.306 0.000 0.850 250 V CB 1.498 33.520 31.823 0.332 0.000 0.987 250 V HN 0.500 nan 8.190 nan 0.000 0.436 251 V N 4.702 124.727 119.914 0.185 0.000 2.364 251 V HA 0.252 4.372 4.120 -0.001 0.000 0.272 251 V C 0.669 176.906 176.094 0.237 0.000 1.036 251 V CA -0.517 61.895 62.300 0.186 0.000 0.880 251 V CB 1.153 33.010 31.823 0.057 0.000 0.991 251 V HN 0.942 nan 8.190 nan 0.000 0.460 252 N N 3.975 122.859 118.700 0.307 0.000 2.434 252 N HA 0.017 4.756 4.740 -0.001 0.000 0.273 252 N C 0.529 176.114 175.510 0.126 0.000 1.210 252 N CA -0.164 53.040 53.050 0.257 0.000 0.992 252 N CB 0.105 38.799 38.487 0.344 0.000 1.355 252 N HN 0.659 nan 8.380 nan 0.000 0.495 253 N N 3.116 121.886 118.700 0.116 0.000 2.376 253 N HA 0.167 4.906 4.740 -0.001 0.000 0.249 253 N C 1.196 176.742 175.510 0.059 0.000 1.140 253 N CA -0.055 53.035 53.050 0.066 0.000 0.870 253 N CB 0.239 38.810 38.487 0.139 0.000 1.124 253 N HN 0.608 nan 8.380 nan 0.000 0.505 254 A N 0.597 123.468 122.820 0.085 0.000 1.893 254 A HA -0.256 4.064 4.320 -0.001 0.000 0.222 254 A C 1.235 178.937 177.584 0.197 0.000 1.309 254 A CA 2.186 54.312 52.037 0.148 0.000 0.681 254 A CB -1.009 18.117 19.000 0.209 0.000 0.842 254 A HN 0.684 nan 8.150 nan 0.000 0.468 255 Y N -2.813 117.482 120.300 -0.009 0.000 2.713 255 Y HA 0.632 5.181 4.550 -0.002 0.000 0.269 255 Y C 1.173 177.051 175.900 -0.037 0.000 1.106 255 Y CA -0.037 58.049 58.100 -0.023 0.000 1.174 255 Y CB -0.314 38.124 38.460 -0.035 0.000 1.186 255 Y HN 0.086 nan 8.280 nan 0.000 0.555 256 G N 0.535 109.265 108.800 -0.116 0.000 2.887 256 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.211 256 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.211 256 G C 1.105 175.972 174.900 -0.056 0.000 1.152 256 G CA 0.156 45.170 45.100 -0.144 0.000 0.769 256 G HN 0.554 nan 8.290 nan 0.000 0.541 257 L N 0.898 122.121 121.223 0.001 0.000 2.131 257 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 257 L C 2.965 179.830 176.870 -0.008 0.000 1.092 257 L CA 1.866 56.719 54.840 0.022 0.000 0.759 257 L CB -0.144 41.948 42.059 0.054 0.000 0.903 257 L HN 0.477 nan 8.230 nan 0.000 0.435 258 Q N -1.080 118.696 119.800 -0.039 0.000 2.541 258 Q HA -0.063 4.276 4.340 -0.001 0.000 0.215 258 Q C 0.612 176.563 176.000 -0.082 0.000 0.977 258 Q CA 0.669 56.428 55.803 -0.074 0.000 0.934 258 Q CB -0.149 28.547 28.738 -0.069 0.000 0.988 258 Q HN 0.365 nan 8.270 nan 0.000 0.521 259 S N 0.514 116.171 115.700 -0.073 0.000 2.640 259 S HA 0.255 4.725 4.470 -0.001 0.000 0.320 259 S C 0.662 175.222 174.600 -0.067 0.000 1.097 259 S CA -0.294 57.849 58.200 -0.094 0.000 1.092 259 S CB 1.516 64.638 63.200 -0.129 0.000 0.988 259 S HN 0.388 nan 8.310 nan 0.000 0.470 260 S N 5.067 120.732 115.700 -0.058 0.000 2.419 260 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 260 S C 1.563 176.154 174.600 -0.015 0.000 1.016 260 S CA 0.683 58.868 58.200 -0.025 0.000 0.974 260 S CB -0.334 62.850 63.200 -0.025 0.000 0.786 260 S HN 0.782 nan 8.310 nan 0.000 0.492 261 K N 0.443 120.811 120.400 -0.053 0.000 2.025 261 K HA 0.029 4.348 4.320 -0.001 0.000 0.207 261 K C 2.413 179.000 176.600 -0.021 0.000 1.049 261 K CA 1.398 57.661 56.287 -0.041 0.000 0.933 261 K CB -0.576 31.871 32.500 -0.089 0.000 0.714 261 K HN 0.411 nan 8.250 nan 0.000 0.438 262 C N 0.925 120.185 119.300 -0.067 0.000 2.413 262 C HA -0.093 4.367 4.460 -0.001 0.000 0.276 262 C C 2.681 177.626 174.990 -0.074 0.000 1.248 262 C CA 0.631 59.599 59.018 -0.083 0.000 1.742 262 C CB -0.530 27.136 27.740 -0.122 0.000 2.017 262 C HN 0.472 nan 8.230 nan 0.000 0.481 263 M N -0.407 119.160 119.600 -0.054 0.000 2.200 263 M HA -0.094 4.385 4.480 -0.001 0.000 0.265 263 M C 2.106 178.375 176.300 -0.052 0.000 1.066 263 M CA 1.431 56.688 55.300 -0.070 0.000 1.127 263 M CB -1.682 30.902 32.600 -0.027 0.000 1.379 263 M HN 0.585 nan 8.290 nan 0.000 0.420 264 H N 0.090 119.111 119.070 -0.082 0.000 2.387 264 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 264 H C 1.996 177.272 175.328 -0.087 0.000 1.090 264 H CA 1.342 57.348 56.048 -0.069 0.000 1.332 264 H CB 0.128 29.863 29.762 -0.044 0.000 1.386 264 H HN 0.164 nan 8.280 nan 0.000 0.516 265 L N 1.035 122.224 121.223 -0.057 0.000 2.046 265 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 265 L C 2.494 179.263 176.870 -0.168 0.000 1.077 265 L CA 1.210 55.990 54.840 -0.100 0.000 0.747 265 L CB -0.633 41.394 42.059 -0.053 0.000 0.896 265 L HN 0.268 nan 8.230 nan 0.000 0.432 266 I N -1.347 119.103 120.570 -0.201 0.000 2.202 266 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 266 I C 2.495 178.446 176.117 -0.277 0.000 1.091 266 I CA 1.179 62.317 61.300 -0.269 0.000 1.368 266 I CB -0.329 37.396 38.000 -0.460 0.000 1.058 266 I HN 0.326 nan 8.210 nan 0.000 0.410 267 Q N 0.929 120.557 119.800 -0.287 0.000 2.050 267 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 267 Q C 2.210 177.989 176.000 -0.368 0.000 0.980 267 Q CA 1.821 57.432 55.803 -0.320 0.000 0.840 267 Q CB -0.271 28.277 28.738 -0.317 0.000 0.898 267 Q HN 0.396 nan 8.270 nan 0.000 0.424 268 Q N -0.816 118.732 119.800 -0.420 0.000 2.061 268 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 268 Q C 1.989 177.845 176.000 -0.240 0.000 0.984 268 Q CA 1.569 57.165 55.803 -0.345 0.000 0.846 268 Q CB -0.607 27.907 28.738 -0.374 0.000 0.902 268 Q HN 0.598 nan 8.270 nan 0.000 0.421 269 G N 0.748 109.419 108.800 -0.215 0.000 2.440 269 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 269 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 269 G C 1.530 176.305 174.900 -0.209 0.000 1.154 269 G CA 1.197 46.206 45.100 -0.151 0.000 0.767 269 G HN 0.451 nan 8.290 nan 0.000 0.552 270 A N 0.430 123.025 122.820 -0.374 0.000 1.969 270 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 270 A C 2.309 179.637 177.584 -0.426 0.000 1.169 270 A CA 1.792 53.462 52.037 -0.612 0.000 0.635 270 A CB -0.374 17.766 19.000 -1.432 0.000 0.810 270 A HN 0.394 nan 8.150 nan 0.000 0.445 271 R N -0.015 120.293 120.500 -0.321 0.000 2.090 271 R HA -0.065 4.274 4.340 -0.001 0.000 0.228 271 R C 1.792 178.008 176.300 -0.140 0.000 1.110 271 R CA 1.780 57.756 56.100 -0.206 0.000 0.973 271 R CB -0.226 29.976 30.300 -0.164 0.000 0.869 271 R HN 0.501 nan 8.270 nan 0.000 0.440 272 V N -2.777 117.059 119.914 -0.129 0.000 3.608 272 V HA 0.455 4.574 4.120 -0.001 0.000 0.269 272 V C 0.581 176.633 176.094 -0.070 0.000 1.245 272 V CA 0.726 62.976 62.300 -0.084 0.000 1.138 272 V CB 0.518 32.299 31.823 -0.069 0.000 0.841 272 V HN 0.407 nan 8.190 nan 0.000 0.451 273 G N 0.298 109.048 108.800 -0.084 0.000 2.635 273 G HA2 0.454 4.413 3.960 -0.001 0.000 0.194 273 G HA3 0.454 4.413 3.960 -0.001 0.000 0.194 273 G C -1.170 173.698 174.900 -0.053 0.000 1.198 273 G CA -0.664 44.406 45.100 -0.050 0.000 0.972 273 G HN 0.330 nan 8.290 nan 0.000 0.520 274 R N 0.133 120.641 120.500 0.014 0.000 2.393 274 R HA 0.711 5.051 4.340 -0.001 0.000 0.315 274 R C -1.421 174.973 176.300 0.156 0.000 0.952 274 R CA -0.499 55.631 56.100 0.049 0.000 0.842 274 R CB 0.794 31.130 30.300 0.059 0.000 1.163 274 R HN 0.383 nan 8.270 nan 0.000 0.450 275 I N 4.073 124.690 120.570 0.080 0.000 2.499 275 I HA 0.192 4.362 4.170 -0.001 0.000 0.288 275 I C -0.418 175.860 176.117 0.267 0.000 1.048 275 I CA -0.502 60.862 61.300 0.108 0.000 1.062 275 I CB 2.416 40.449 38.000 0.055 0.000 1.238 275 I HN 0.700 nan 8.210 nan 0.000 0.426 276 D N 3.837 124.379 120.400 0.236 0.000 2.323 276 D HA 0.310 4.950 4.640 -0.001 0.000 0.218 276 D C 0.279 176.834 176.300 0.424 0.000 0.973 276 D CA 0.500 54.651 54.000 0.253 0.000 0.890 276 D CB 0.602 41.426 40.800 0.041 0.000 1.011 276 D HN 0.544 nan 8.370 nan 0.000 0.499 277 A N 0.217 123.235 122.820 0.331 0.000 2.574 277 A HA 0.597 4.916 4.320 -0.001 0.000 0.297 277 A C -1.720 175.986 177.584 0.202 0.000 1.062 277 A CA -0.883 51.270 52.037 0.194 0.000 0.686 277 A CB 0.780 19.858 19.000 0.131 0.000 1.285 277 A HN 0.165 nan 8.150 nan 0.000 0.403 278 F N 0.230 120.147 119.950 -0.056 0.000 2.556 278 F HA 0.834 5.360 4.527 -0.002 0.000 0.314 278 F C -1.032 174.708 175.800 -0.100 0.000 1.106 278 F CA -1.166 56.798 58.000 -0.060 0.000 0.911 278 F CB 1.722 40.695 39.000 -0.046 0.000 1.190 278 F HN 0.317 nan 8.300 nan 0.000 0.448 279 V N 3.783 123.703 119.914 0.010 0.000 2.604 279 V HA 0.551 4.670 4.120 -0.001 0.000 0.305 279 V C -1.005 175.098 176.094 0.016 0.000 1.043 279 V CA -0.588 61.656 62.300 -0.092 0.000 0.888 279 V CB 1.720 33.480 31.823 -0.104 0.000 0.995 279 V HN 0.876 nan 8.190 nan 0.000 0.429 280 Q N 2.027 121.822 119.800 -0.008 0.000 2.359 280 Q HA 0.536 4.875 4.340 -0.001 0.000 0.274 280 Q C -0.584 175.453 176.000 0.062 0.000 1.074 280 Q CA -0.595 55.247 55.803 0.066 0.000 0.810 280 Q CB 2.042 30.850 28.738 0.116 0.000 1.342 280 Q HN 0.577 nan 8.270 nan 0.000 0.427 281 S N 1.800 117.561 115.700 0.102 0.000 2.549 281 S HA 0.185 4.654 4.470 -0.001 0.000 0.283 281 S C 1.125 175.823 174.600 0.163 0.000 1.320 281 S CA -0.413 57.850 58.200 0.106 0.000 1.058 281 S CB 0.124 63.393 63.200 0.115 0.000 0.882 281 S HN 0.648 nan 8.310 nan 0.000 0.498 282 L N 3.297 124.601 121.223 0.136 0.000 2.027 282 L HA -0.007 4.332 4.340 -0.001 0.000 0.206 282 L C 1.580 178.598 176.870 0.246 0.000 1.074 282 L CA 0.977 55.941 54.840 0.206 0.000 0.745 282 L CB -0.573 41.509 42.059 0.038 0.000 0.898 282 L HN 0.789 nan 8.230 nan 0.000 0.433 286 F N 1.381 121.409 119.950 0.129 0.000 2.746 286 F HA 0.460 4.986 4.527 -0.001 0.000 0.320 286 F C 0.411 176.271 175.800 0.099 0.000 1.097 286 F CA 0.007 58.083 58.000 0.126 0.000 1.195 286 F CB 0.225 39.229 39.000 0.006 0.000 1.056 286 F HN -0.202 nan 8.300 nan 0.000 0.562 287 M N 1.207 120.925 119.600 0.195 0.000 2.399 287 M HA -0.143 4.336 4.480 -0.001 0.000 0.191 287 M C -0.865 175.509 176.300 0.125 0.000 0.732 287 M CA 0.266 55.644 55.300 0.131 0.000 0.512 287 M CB -1.933 30.733 32.600 0.110 0.000 1.191 287 M HN -0.005 nan 8.290 nan 0.000 0.894 288 V N -3.268 116.718 119.914 0.121 0.000 3.141 288 V HA 0.926 5.045 4.120 -0.001 0.000 0.312 288 V C -2.424 173.713 176.094 0.072 0.000 1.157 288 V CA -2.314 60.038 62.300 0.088 0.000 1.041 288 V CB 1.621 33.489 31.823 0.075 0.000 1.071 288 V HN 0.093 nan 8.190 nan 0.000 0.441 289 P HA 0.130 nan 4.420 nan 0.000 0.266 289 P C -0.105 177.226 177.300 0.053 0.000 1.193 289 P CA 0.070 63.202 63.100 0.053 0.000 0.770 289 P CB 0.253 31.984 31.700 0.051 0.000 0.836 290 V N 2.070 122.015 119.914 0.051 0.000 2.788 290 V HA 0.269 4.388 4.120 -0.001 0.000 0.307 290 V C 1.586 177.707 176.094 0.044 0.000 1.069 290 V CA 2.220 64.549 62.300 0.049 0.000 1.173 290 V CB 0.105 31.958 31.823 0.049 0.000 0.925 290 V HN 1.049 nan 8.190 nan 0.000 0.492 291 G N 2.845 111.668 108.800 0.039 0.000 3.609 291 G HA2 0.179 4.138 3.960 -0.001 0.000 0.219 291 G HA3 0.179 4.138 3.960 -0.001 0.000 0.219 291 G C 0.216 175.126 174.900 0.017 0.000 0.951 291 G CA 0.165 45.284 45.100 0.031 0.000 0.867 291 G HN 1.238 nan 8.290 nan 0.000 0.478 292 G N -0.412 108.392 108.800 0.006 0.000 2.658 292 G HA2 0.948 4.907 3.960 -0.001 0.000 0.292 292 G HA3 0.948 4.907 3.960 -0.001 0.000 0.292 292 G C -0.758 174.127 174.900 -0.025 0.000 1.320 292 G CA 0.143 45.229 45.100 -0.023 0.000 0.933 292 G HN 1.460 nan 8.290 nan 0.000 0.476 293 A N -0.729 122.050 122.820 -0.069 0.000 2.602 293 A HA 0.813 5.132 4.320 -0.001 0.000 0.290 293 A C -1.416 176.063 177.584 -0.174 0.000 1.114 293 A CA -0.629 51.358 52.037 -0.084 0.000 0.683 293 A CB 1.153 20.106 19.000 -0.078 0.000 1.281 293 A HN 0.726 nan 8.150 nan 0.000 0.416 294 I N 0.715 121.168 120.570 -0.195 0.000 2.433 294 I HA 0.452 4.621 4.170 -0.001 0.000 0.292 294 I C -0.829 175.017 176.117 -0.450 0.000 1.001 294 I CA -0.294 60.810 61.300 -0.327 0.000 1.119 294 I CB 1.776 39.632 38.000 -0.241 0.000 1.289 294 I HN 0.439 nan 8.210 nan 0.000 0.438 295 I N 5.418 125.551 120.570 -0.728 0.000 2.339 295 I HA 0.680 4.849 4.170 -0.001 0.000 0.290 295 I C 0.042 175.695 176.117 -0.774 0.000 0.994 295 I CA -0.232 60.603 61.300 -0.776 0.000 1.191 295 I CB 1.574 38.994 38.000 -0.967 0.000 1.343 295 I HN 0.671 nan 8.210 nan 0.000 0.458 296 A N 4.450 126.770 122.820 -0.834 0.000 2.479 296 A HA 1.020 5.340 4.320 -0.001 0.000 0.296 296 A C -0.360 176.682 177.584 -0.902 0.000 1.121 296 A CA -0.455 51.022 52.037 -0.934 0.000 0.743 296 A CB 1.979 20.208 19.000 -1.285 0.000 1.323 296 A HN 0.819 nan 8.150 nan 0.000 0.415 297 G N -1.571 106.852 108.800 -0.628 0.000 2.554 297 G HA2 0.508 4.468 3.960 -0.001 0.000 0.306 297 G HA3 0.508 4.468 3.960 -0.001 0.000 0.306 297 G C -0.870 173.728 174.900 -0.503 0.000 1.320 297 G CA -0.340 44.496 45.100 -0.441 0.000 0.800 297 G HN 0.527 nan 8.290 nan 0.000 0.481 298 F N -0.213 119.839 119.950 0.170 0.000 2.724 298 F HA 0.409 4.935 4.527 -0.002 0.000 0.306 298 F C 1.074 176.940 175.800 0.109 0.000 1.100 298 F CA -0.427 57.649 58.000 0.127 0.000 1.255 298 F CB 0.817 39.880 39.000 0.104 0.000 1.072 298 F HN 0.266 nan 8.300 nan 0.000 0.589 299 N N 1.574 120.437 118.700 0.272 0.000 2.511 299 N HA 0.033 4.772 4.740 -0.001 0.000 0.249 299 N C 0.770 176.390 175.510 0.183 0.000 0.971 299 N CA 0.193 53.375 53.050 0.220 0.000 0.938 299 N CB 1.161 39.787 38.487 0.231 0.000 1.131 299 N HN 0.265 nan 8.380 nan 0.000 0.505 300 E N 4.026 124.298 120.200 0.119 0.000 2.031 300 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 300 E C -0.954 175.690 176.600 0.073 0.000 0.994 300 E CA 1.126 57.570 56.400 0.073 0.000 0.800 300 E CB -0.272 29.457 29.700 0.048 0.000 0.752 300 E HN 0.507 nan 8.360 nan 0.000 0.447 301 P HA -0.176 nan 4.420 nan 0.000 0.216 301 P C 1.128 178.507 177.300 0.132 0.000 1.153 301 P CA 1.092 64.245 63.100 0.088 0.000 0.858 301 P CB -0.192 31.565 31.700 0.095 0.000 0.789 302 F N 0.263 120.234 119.950 0.034 0.000 2.102 302 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 302 F C 1.939 177.767 175.800 0.046 0.000 1.105 302 F CA 1.336 59.362 58.000 0.043 0.000 1.239 302 F CB -0.802 38.234 39.000 0.059 0.000 0.991 302 F HN -0.251 nan 8.300 nan 0.000 0.474 303 I N 0.445 120.946 120.570 -0.115 0.000 2.286 303 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 303 I C 2.403 178.447 176.117 -0.122 0.000 1.115 303 I CA 1.195 62.395 61.300 -0.166 0.000 1.392 303 I CB -1.492 36.494 38.000 -0.024 0.000 1.065 303 I HN 0.315 nan 8.210 nan 0.000 0.418 304 Q N 0.539 120.271 119.800 -0.113 0.000 2.084 304 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 304 Q C 1.781 177.670 176.000 -0.186 0.000 0.978 304 Q CA 1.552 57.255 55.803 -0.166 0.000 0.844 304 Q CB -0.123 28.558 28.738 -0.096 0.000 0.898 304 Q HN 0.503 nan 8.270 nan 0.000 0.426 305 D N 0.310 120.627 120.400 -0.138 0.000 2.144 305 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 305 D C 1.959 178.169 176.300 -0.151 0.000 0.984 305 D CA 0.860 54.794 54.000 -0.110 0.000 0.834 305 D CB -0.256 40.537 40.800 -0.012 0.000 0.955 305 D HN 0.302 nan 8.370 nan 0.000 0.465 306 I N 0.305 120.734 120.570 -0.235 0.000 2.179 306 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 306 I C 2.530 178.597 176.117 -0.084 0.000 1.088 306 I CA 0.897 62.120 61.300 -0.128 0.000 1.357 306 I CB -0.411 37.517 38.000 -0.120 0.000 1.051 306 I HN -0.055 nan 8.210 nan 0.000 0.409 307 S N 1.078 116.551 115.700 -0.378 0.000 2.370 307 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 307 S C 2.015 176.422 174.600 -0.322 0.000 1.033 307 S CA 1.627 59.361 58.200 -0.778 0.000 1.011 307 S CB -0.174 62.285 63.200 -1.235 0.000 0.852 307 S HN 0.356 nan 8.310 nan 0.000 0.457 308 K N -0.159 120.104 120.400 -0.228 0.000 2.288 308 K HA 0.022 4.342 4.320 -0.001 0.000 0.201 308 K C 1.887 178.446 176.600 -0.068 0.000 1.048 308 K CA 1.008 57.217 56.287 -0.130 0.000 0.956 308 K CB -0.163 32.267 32.500 -0.117 0.000 0.746 308 K HN 0.355 nan 8.250 nan 0.000 0.461 309 M N 0.031 119.603 119.600 -0.047 0.000 2.492 309 M HA -0.055 4.424 4.480 -0.001 0.000 0.262 309 M C 0.026 176.337 176.300 0.017 0.000 1.090 309 M CA 0.803 56.092 55.300 -0.019 0.000 1.110 309 M CB -0.043 32.564 32.600 0.011 0.000 1.407 309 M HN 0.008 nan 8.290 nan 0.000 0.470 310 Y N 3.130 123.388 120.300 -0.070 0.000 2.436 310 Y HA 0.350 4.899 4.550 -0.001 0.000 0.336 310 Y C -2.100 173.766 175.900 -0.057 0.000 1.049 310 Y CA -2.453 55.617 58.100 -0.049 0.000 1.294 310 Y CB 0.282 38.713 38.460 -0.049 0.000 1.179 310 Y HN 0.141 nan 8.280 nan 0.000 0.520 311 P HA 0.442 nan 4.420 nan 0.000 0.293 311 P C -0.062 177.235 177.300 -0.005 0.000 1.300 311 P CA 0.258 63.304 63.100 -0.090 0.000 0.792 311 P CB 1.358 32.971 31.700 -0.145 0.000 0.925 312 G N 2.836 111.683 108.800 0.078 0.000 2.728 312 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.294 312 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.294 312 G C -0.664 174.328 174.900 0.154 0.000 1.342 312 G CA -0.996 44.156 45.100 0.087 0.000 0.866 312 G HN 0.668 nan 8.290 nan 0.000 0.534 313 R N -0.118 120.439 120.500 0.095 0.000 2.577 313 R HA 0.782 5.121 4.340 -0.001 0.000 0.269 313 R C 0.489 176.853 176.300 0.107 0.000 1.084 313 R CA 0.313 56.452 56.100 0.066 0.000 1.163 313 R CB 0.575 30.895 30.300 0.032 0.000 1.100 313 R HN 1.831 nan 8.270 nan 0.000 0.547 314 A N 0.111 122.946 122.820 0.026 0.000 2.527 314 A HA 0.385 4.704 4.320 -0.001 0.000 0.293 314 A C -0.447 177.124 177.584 -0.022 0.000 1.117 314 A CA -0.614 51.430 52.037 0.012 0.000 0.723 314 A CB 1.608 20.518 19.000 -0.150 0.000 1.313 314 A HN 0.588 nan 8.150 nan 0.000 0.411 315 S N -0.124 115.567 115.700 -0.016 0.000 2.552 315 S HA 0.310 4.779 4.470 -0.001 0.000 0.289 315 S C 1.180 175.744 174.600 -0.060 0.000 1.304 315 S CA 0.329 58.507 58.200 -0.037 0.000 1.063 315 S CB 0.511 63.697 63.200 -0.023 0.000 0.848 315 S HN 1.747 nan 8.310 nan 0.000 0.499 316 A N 4.079 126.859 122.820 -0.067 0.000 2.275 316 A HA 0.186 4.505 4.320 -0.001 0.000 0.212 316 A C 2.176 179.709 177.584 -0.086 0.000 1.201 316 A CA 0.800 52.782 52.037 -0.091 0.000 0.843 316 A CB -0.583 18.360 19.000 -0.094 0.000 0.873 316 A HN 0.811 nan 8.150 nan 0.000 0.492 317 S N 0.884 116.558 115.700 -0.042 0.000 2.356 317 S HA -0.071 4.398 4.470 -0.001 0.000 0.223 317 S C -0.267 174.331 174.600 -0.004 0.000 1.032 317 S CA 1.728 59.942 58.200 0.023 0.000 1.005 317 S CB -0.751 62.498 63.200 0.081 0.000 0.867 317 S HN 0.408 nan 8.310 nan 0.000 0.449 318 P HA -0.022 nan 4.420 nan 0.000 0.215 318 P C 1.591 178.832 177.300 -0.098 0.000 1.153 318 P CA 1.298 64.369 63.100 -0.049 0.000 0.853 318 P CB -0.181 31.488 31.700 -0.052 0.000 0.788 319 S N -0.598 115.029 115.700 -0.121 0.000 2.368 319 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 319 S C 1.773 176.268 174.600 -0.176 0.000 1.030 319 S CA 1.010 59.113 58.200 -0.162 0.000 0.999 319 S CB -1.173 61.929 63.200 -0.163 0.000 0.844 319 S HN 0.056 nan 8.310 nan 0.000 0.459 320 L N 2.408 123.532 121.223 -0.166 0.000 2.017 320 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 320 L C 1.573 178.374 176.870 -0.115 0.000 1.073 320 L CA 1.904 56.637 54.840 -0.178 0.000 0.745 320 L CB -0.925 41.045 42.059 -0.149 0.000 0.894 320 L HN 0.108 nan 8.230 nan 0.000 0.432 321 D N -0.990 119.371 120.400 -0.066 0.000 2.104 321 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 321 D C 2.350 178.602 176.300 -0.079 0.000 0.994 321 D CA 1.650 55.628 54.000 -0.038 0.000 0.830 321 D CB -0.435 40.362 40.800 -0.006 0.000 0.959 321 D HN 0.312 nan 8.370 nan 0.000 0.452 322 V N 0.597 120.425 119.914 -0.144 0.000 2.453 322 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 322 V C 2.278 178.230 176.094 -0.235 0.000 1.048 322 V CA 0.919 63.077 62.300 -0.237 0.000 1.049 322 V CB -0.180 31.397 31.823 -0.409 0.000 0.672 322 V HN 0.072 nan 8.190 nan 0.000 0.457 323 L N 0.116 121.214 121.223 -0.207 0.000 2.017 323 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 323 L C 2.165 178.934 176.870 -0.169 0.000 1.073 323 L CA 2.216 56.939 54.840 -0.195 0.000 0.745 323 L CB -0.556 41.402 42.059 -0.169 0.000 0.894 323 L HN 0.300 nan 8.230 nan 0.000 0.432 324 I N -0.854 119.641 120.570 -0.126 0.000 2.118 324 I HA -0.372 3.797 4.170 -0.001 0.000 0.241 324 I C 2.275 178.352 176.117 -0.066 0.000 1.070 324 I CA 2.003 63.253 61.300 -0.084 0.000 1.327 324 I CB -0.786 37.184 38.000 -0.051 0.000 1.034 324 I HN 0.322 nan 8.210 nan 0.000 0.405 325 T N 1.224 115.747 114.554 -0.052 0.000 2.652 325 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 325 T C 1.935 176.621 174.700 -0.024 0.000 1.039 325 T CA 1.372 63.469 62.100 -0.004 0.000 1.153 325 T CB -0.372 68.517 68.868 0.035 0.000 0.863 325 T HN 0.236 nan 8.240 nan 0.000 0.428 326 L N 0.249 121.411 121.223 -0.102 0.000 2.093 326 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 326 L C 2.482 179.238 176.870 -0.191 0.000 1.085 326 L CA 0.961 55.721 54.840 -0.134 0.000 0.755 326 L CB -0.524 41.405 42.059 -0.217 0.000 0.904 326 L HN 0.251 nan 8.230 nan 0.000 0.435 327 L N -1.044 120.005 121.223 -0.289 0.000 2.141 327 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 327 L C 2.599 179.314 176.870 -0.257 0.000 1.094 327 L CA 0.932 55.477 54.840 -0.492 0.000 0.763 327 L CB -0.379 41.215 42.059 -0.775 0.000 0.908 327 L HN 0.208 nan 8.230 nan 0.000 0.437 328 S N -0.164 115.484 115.700 -0.087 0.000 2.414 328 S HA -0.016 4.453 4.470 -0.001 0.000 0.227 328 S C 1.931 176.557 174.600 0.044 0.000 1.022 328 S CA 0.863 59.081 58.200 0.030 0.000 0.958 328 S CB -0.050 63.180 63.200 0.051 0.000 0.797 328 S HN 0.285 nan 8.310 nan 0.000 0.493 329 L N 0.852 122.093 121.223 0.031 0.000 2.127 329 L HA 0.217 4.556 4.340 -0.001 0.000 0.203 329 L C 1.434 178.339 176.870 0.059 0.000 1.080 329 L CA 0.472 55.354 54.840 0.069 0.000 0.768 329 L CB -1.086 41.049 42.059 0.126 0.000 0.924 329 L HN 0.505 nan 8.230 nan 0.000 0.444 330 G N -1.269 107.539 108.800 0.013 0.000 2.888 330 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.441 330 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.441 330 G C 0.571 175.508 174.900 0.061 0.000 1.461 330 G CA -0.426 44.681 45.100 0.011 0.000 0.897 330 G HN 0.171 nan 8.290 nan 0.000 0.547 331 C N 0.380 119.712 119.300 0.053 0.000 2.413 331 C HA -0.081 4.378 4.460 -0.001 0.000 0.276 331 C C 3.448 178.500 174.990 0.103 0.000 1.236 331 C CA 2.701 61.772 59.018 0.088 0.000 1.735 331 C CB -1.632 26.144 27.740 0.060 0.000 2.031 331 C HN 1.446 nan 8.230 nan 0.000 0.474 332 S N 1.373 117.116 115.700 0.071 0.000 2.370 332 S HA -0.089 4.381 4.470 -0.001 0.000 0.226 332 S C 1.981 176.615 174.600 0.056 0.000 1.033 332 S CA 1.860 60.093 58.200 0.056 0.000 1.011 332 S CB -1.019 62.208 63.200 0.045 0.000 0.852 332 S HN 0.627 nan 8.310 nan 0.000 0.457 333 G N -0.218 108.627 108.800 0.075 0.000 2.394 333 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 333 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 333 G C 1.315 176.267 174.900 0.087 0.000 1.165 333 G CA 0.736 45.880 45.100 0.074 0.000 0.784 333 G HN 0.548 nan 8.290 nan 0.000 0.535 334 Y N 1.335 121.646 120.300 0.020 0.000 2.200 334 Y HA -0.050 4.499 4.550 -0.001 0.000 0.290 334 Y C 2.906 178.806 175.900 -0.000 0.000 1.137 334 Y CA 1.830 59.940 58.100 0.017 0.000 1.163 334 Y CB -0.198 38.288 38.460 0.044 0.000 0.988 334 Y HN 0.169 nan 8.280 nan 0.000 0.518 335 R N 0.743 121.258 120.500 0.025 0.000 2.105 335 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 335 R C 2.386 178.630 176.300 -0.092 0.000 1.135 335 R CA 2.013 58.090 56.100 -0.039 0.000 0.967 335 R CB -0.339 29.979 30.300 0.029 0.000 0.861 335 R HN 0.314 nan 8.270 nan 0.000 0.442 336 K N 0.532 120.895 120.400 -0.062 0.000 2.057 336 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 336 K C 2.122 178.661 176.600 -0.102 0.000 1.050 336 K CA 1.306 57.558 56.287 -0.059 0.000 0.935 336 K CB -0.089 32.396 32.500 -0.025 0.000 0.715 336 K HN 0.243 nan 8.250 nan 0.000 0.439 337 L N 1.037 122.166 121.223 -0.157 0.000 2.042 337 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 337 L C 2.375 179.100 176.870 -0.242 0.000 1.076 337 L CA 1.122 55.842 54.840 -0.200 0.000 0.749 337 L CB -0.364 41.539 42.059 -0.261 0.000 0.893 337 L HN 0.268 nan 8.230 nan 0.000 0.432 338 L N -0.529 120.496 121.223 -0.331 0.000 2.093 338 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 338 L C 2.620 179.407 176.870 -0.138 0.000 1.085 338 L CA 1.116 55.798 54.840 -0.263 0.000 0.755 338 L CB -0.413 41.480 42.059 -0.276 0.000 0.904 338 L HN 0.187 nan 8.230 nan 0.000 0.435 339 K N 0.639 120.975 120.400 -0.108 0.000 2.025 339 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 339 K C 1.947 178.522 176.600 -0.042 0.000 1.049 339 K CA 1.328 57.578 56.287 -0.061 0.000 0.933 339 K CB 0.029 32.501 32.500 -0.047 0.000 0.714 339 K HN 0.240 nan 8.250 nan 0.000 0.438 340 E N -0.221 119.949 120.200 -0.050 0.000 2.153 340 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 340 E C 2.092 178.688 176.600 -0.006 0.000 0.988 340 E CA 0.702 57.085 56.400 -0.028 0.000 0.811 340 E CB -0.034 29.645 29.700 -0.036 0.000 0.746 340 E HN 0.214 nan 8.360 nan 0.000 0.466 341 R N 1.447 121.933 120.500 -0.024 0.000 2.075 341 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 341 R C 1.940 178.276 176.300 0.060 0.000 1.126 341 R CA 1.294 57.400 56.100 0.010 0.000 0.963 341 R CB 0.063 30.344 30.300 -0.033 0.000 0.858 341 R HN 0.023 nan 8.270 nan 0.000 0.435 342 K N 0.342 120.757 120.400 0.024 0.000 2.063 342 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 342 K C 2.023 178.698 176.600 0.126 0.000 1.048 342 K CA 1.950 58.268 56.287 0.052 0.000 0.928 342 K CB -0.051 32.449 32.500 -0.001 0.000 0.713 342 K HN 0.341 nan 8.250 nan 0.000 0.442 343 E N 0.011 120.260 120.200 0.083 0.000 2.106 343 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 343 E C 1.996 178.676 176.600 0.134 0.000 0.984 343 E CA 0.879 57.331 56.400 0.088 0.000 0.806 343 E CB 0.053 29.774 29.700 0.035 0.000 0.750 343 E HN 0.191 nan 8.360 nan 0.000 0.458 344 M N -0.218 119.462 119.600 0.133 0.000 2.229 344 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 344 M C 2.074 178.497 176.300 0.206 0.000 1.063 344 M CA 1.070 56.474 55.300 0.172 0.000 1.114 344 M CB -0.705 31.972 32.600 0.127 0.000 1.387 344 M HN 0.121 nan 8.290 nan 0.000 0.420 345 F N 0.868 120.858 119.950 0.067 0.000 2.102 345 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 345 F C 2.190 178.025 175.800 0.058 0.000 1.105 345 F CA 1.497 59.528 58.000 0.051 0.000 1.239 345 F CB -0.374 38.642 39.000 0.026 0.000 0.991 345 F HN -0.132 nan 8.300 nan 0.000 0.474 346 V N -0.352 119.672 119.914 0.183 0.000 2.287 346 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 346 V C 2.086 178.200 176.094 0.034 0.000 1.053 346 V CA 2.296 64.644 62.300 0.080 0.000 1.027 346 V CB -1.197 30.707 31.823 0.135 0.000 0.646 346 V HN 0.528 nan 8.190 nan 0.000 0.447 347 Y N 0.442 120.727 120.300 -0.024 0.000 2.145 347 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 347 Y C 2.254 178.126 175.900 -0.047 0.000 1.145 347 Y CA 1.861 59.947 58.100 -0.023 0.000 1.148 347 Y CB -0.404 38.057 38.460 0.002 0.000 0.981 347 Y HN 0.215 nan 8.280 nan 0.000 0.507 348 L N -0.044 121.116 121.223 -0.105 0.000 2.012 348 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 348 L C 2.391 179.111 176.870 -0.249 0.000 1.073 348 L CA 2.497 57.229 54.840 -0.180 0.000 0.748 348 L CB -1.132 40.874 42.059 -0.089 0.000 0.891 348 L HN 0.309 nan 8.230 nan 0.000 0.431 349 S N -1.455 114.036 115.700 -0.348 0.000 2.368 349 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 349 S C 1.953 176.432 174.600 -0.201 0.000 1.029 349 S CA 1.438 59.447 58.200 -0.318 0.000 0.988 349 S CB -1.525 61.407 63.200 -0.447 0.000 0.838 349 S HN 0.731 nan 8.310 nan 0.000 0.462 350 T N 0.415 114.857 114.554 -0.187 0.000 2.788 350 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 350 T C 1.864 176.460 174.700 -0.173 0.000 1.044 350 T CA 1.011 63.027 62.100 -0.140 0.000 1.139 350 T CB -0.416 68.401 68.868 -0.085 0.000 0.867 350 T HN 0.181 nan 8.240 nan 0.000 0.454 351 Q N 0.411 120.042 119.800 -0.282 0.000 2.123 351 Q HA 0.157 4.497 4.340 -0.001 0.000 0.199 351 Q C 2.353 178.256 176.000 -0.161 0.000 0.966 351 Q CA 0.781 56.420 55.803 -0.274 0.000 0.845 351 Q CB -0.609 27.853 28.738 -0.461 0.000 0.907 351 Q HN 0.455 nan 8.270 nan 0.000 0.439 352 L N 1.301 122.446 121.223 -0.130 0.000 2.109 352 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 352 L C 2.277 179.116 176.870 -0.053 0.000 1.086 352 L CA 1.718 56.520 54.840 -0.065 0.000 0.760 352 L CB -0.444 41.614 42.059 -0.002 0.000 0.910 352 L HN 0.049 nan 8.230 nan 0.000 0.437 353 K N -0.402 119.959 120.400 -0.066 0.000 2.057 353 K HA -0.259 4.060 4.320 -0.001 0.000 0.207 353 K C 2.303 178.882 176.600 -0.034 0.000 1.049 353 K CA 1.696 57.956 56.287 -0.044 0.000 0.931 353 K CB -0.120 32.350 32.500 -0.051 0.000 0.714 353 K HN 0.260 nan 8.250 nan 0.000 0.440 354 K N 1.002 121.372 120.400 -0.051 0.000 2.026 354 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 354 K C 2.297 178.884 176.600 -0.022 0.000 1.048 354 K CA 1.443 57.706 56.287 -0.041 0.000 0.929 354 K CB -0.206 32.260 32.500 -0.056 0.000 0.713 354 K HN 0.233 nan 8.250 nan 0.000 0.439 355 L N 0.619 121.829 121.223 -0.023 0.000 1.994 355 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 355 L C 2.377 179.310 176.870 0.105 0.000 1.071 355 L CA 1.832 56.692 54.840 0.033 0.000 0.745 355 L CB -0.520 41.519 42.059 -0.033 0.000 0.892 355 L HN 0.259 nan 8.230 nan 0.000 0.431 356 A N 0.046 122.890 122.820 0.041 0.000 1.869 356 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 356 A C 2.062 179.688 177.584 0.070 0.000 1.203 356 A CA 2.359 54.428 52.037 0.054 0.000 0.638 356 A CB -0.984 18.032 19.000 0.026 0.000 0.831 356 A HN 0.665 nan 8.150 nan 0.000 0.450 357 E N -0.509 119.710 120.200 0.031 0.000 2.118 357 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 357 E C 2.173 178.771 176.600 -0.003 0.000 0.992 357 E CA 0.931 57.340 56.400 0.014 0.000 0.804 357 E CB -0.314 29.385 29.700 -0.002 0.000 0.741 357 E HN 0.646 nan 8.360 nan 0.000 0.458 358 A N 0.828 123.637 122.820 -0.019 0.000 2.067 358 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 358 A C 1.360 178.805 177.584 -0.232 0.000 1.158 358 A CA 0.998 52.967 52.037 -0.114 0.000 0.661 358 A CB -0.305 18.612 19.000 -0.138 0.000 0.801 358 A HN 0.281 nan 8.150 nan 0.000 0.452 359 H N -0.899 118.155 119.070 -0.027 0.000 2.505 359 H HA 0.130 4.686 4.556 -0.001 0.000 0.286 359 H C -0.223 175.098 175.328 -0.011 0.000 1.072 359 H CA 0.145 56.180 56.048 -0.022 0.000 1.141 359 H CB -0.206 29.538 29.762 -0.030 0.000 1.550 359 H HN 0.669 nan 8.280 nan 0.000 0.547 360 N N 1.681 120.414 118.700 0.056 0.000 2.735 360 N HA -0.159 4.580 4.740 -0.001 0.000 0.248 360 N C -0.468 175.075 175.510 0.054 0.000 1.083 360 N CA 0.524 53.598 53.050 0.040 0.000 0.703 360 N CB -0.299 38.205 38.487 0.028 0.000 1.005 360 N HN 0.445 nan 8.380 nan 0.000 0.550 361 E N 0.322 120.561 120.200 0.065 0.000 2.396 361 E HA 0.570 4.919 4.350 -0.001 0.000 0.251 361 E C 0.431 177.058 176.600 0.044 0.000 0.949 361 E CA -0.665 55.770 56.400 0.058 0.000 0.834 361 E CB 1.554 31.291 29.700 0.062 0.000 1.309 361 E HN 0.421 nan 8.360 nan 0.000 0.405 362 R N -0.327 120.199 120.500 0.045 0.000 2.774 362 R HA 0.556 4.895 4.340 -0.001 0.000 0.272 362 R C -1.074 175.247 176.300 0.036 0.000 1.000 362 R CA -0.933 55.187 56.100 0.033 0.000 0.906 362 R CB 0.662 30.980 30.300 0.029 0.000 1.227 362 R HN 0.299 nan 8.270 nan 0.000 0.468 363 L N 2.744 123.979 121.223 0.021 0.000 2.369 363 L HA 0.279 4.618 4.340 -0.001 0.000 0.279 363 L C -0.401 176.481 176.870 0.020 0.000 1.108 363 L CA -0.189 54.660 54.840 0.015 0.000 0.852 363 L CB 0.616 42.671 42.059 -0.007 0.000 1.169 363 L HN 0.564 nan 8.230 nan 0.000 0.452 364 L N 5.160 126.398 121.223 0.024 0.000 2.514 364 L HA -0.000 4.339 4.340 -0.001 0.000 0.280 364 L C 0.552 177.437 176.870 0.024 0.000 1.223 364 L CA 0.324 55.179 54.840 0.026 0.000 0.864 364 L CB 0.051 42.111 42.059 0.002 0.000 1.118 364 L HN 0.612 nan 8.230 nan 0.000 0.494 365 Q N 2.180 122.000 119.800 0.033 0.000 2.402 365 Q HA 0.117 4.456 4.340 -0.001 0.000 0.238 365 Q C -0.036 175.992 176.000 0.046 0.000 1.126 365 Q CA -0.122 55.701 55.803 0.033 0.000 0.904 365 Q CB 0.299 29.054 28.738 0.029 0.000 1.357 365 Q HN 0.623 nan 8.270 nan 0.000 0.491 366 T N -1.742 112.841 114.554 0.048 0.000 3.444 366 T HA 0.256 4.606 4.350 -0.001 0.000 0.265 366 T C -1.981 172.752 174.700 0.054 0.000 1.537 366 T CA -1.612 60.526 62.100 0.064 0.000 1.530 366 T CB 0.573 69.475 68.868 0.056 0.000 0.958 366 T HN 0.264 nan 8.240 nan 0.000 0.684 367 P HA -0.035 nan 4.420 nan 0.000 0.230 367 P C 0.611 177.766 177.300 -0.242 0.000 1.158 367 P CA 0.877 63.904 63.100 -0.122 0.000 0.769 367 P CB -0.083 31.490 31.700 -0.212 0.000 0.807 368 H N -1.965 117.101 119.070 -0.006 0.000 2.539 368 H HA 0.137 4.693 4.556 -0.001 0.000 0.267 368 H C 0.779 176.070 175.328 -0.061 0.000 0.982 368 H CA -0.012 56.015 56.048 -0.036 0.000 1.146 368 H CB -0.111 29.631 29.762 -0.033 0.000 1.382 368 H HN 0.037 nan 8.280 nan 0.000 0.577 369 N N 1.626 120.345 118.700 0.032 0.000 2.457 369 N HA 0.050 4.789 4.740 -0.001 0.000 0.250 369 N C -2.016 173.421 175.510 -0.122 0.000 0.982 369 N CA -1.767 51.268 53.050 -0.025 0.000 0.941 369 N CB 1.609 40.110 38.487 0.023 0.000 1.120 369 N HN 0.117 nan 8.380 nan 0.000 0.505 370 P HA 0.181 nan 4.420 nan 0.000 0.251 370 P C 0.771 177.556 177.300 -0.858 0.000 1.223 370 P CA 0.417 63.153 63.100 -0.606 0.000 0.796 370 P CB 0.908 32.380 31.700 -0.380 0.000 1.068 371 I N -2.065 118.306 120.570 -0.331 0.000 4.033 371 I HA 0.120 4.290 4.170 -0.001 0.000 0.296 371 I C 0.923 177.230 176.117 0.317 0.000 1.210 371 I CA 0.223 61.511 61.300 -0.021 0.000 1.341 371 I CB 0.330 38.361 38.000 0.052 0.000 1.369 371 I HN -0.176 nan 8.210 nan 0.000 0.453 372 S N 1.602 117.465 115.700 0.273 0.000 2.509 372 S HA 0.781 5.250 4.470 -0.001 0.000 0.297 372 S C -0.636 174.130 174.600 0.276 0.000 1.118 372 S CA -0.558 57.813 58.200 0.286 0.000 1.074 372 S CB 0.842 64.194 63.200 0.253 0.000 1.038 372 S HN 0.156 nan 8.310 nan 0.000 0.498 373 L N 1.795 123.134 121.223 0.193 0.000 2.341 373 L HA 1.097 5.436 4.340 -0.001 0.000 0.254 373 L C -0.703 176.210 176.870 0.072 0.000 1.040 373 L CA -1.191 53.712 54.840 0.105 0.000 0.837 373 L CB 1.576 43.647 42.059 0.019 0.000 1.425 373 L HN 0.646 nan 8.230 nan 0.000 0.414 374 A N 1.724 124.562 122.820 0.029 0.000 2.459 374 A HA 0.821 5.140 4.320 -0.001 0.000 0.296 374 A C -0.772 176.841 177.584 0.049 0.000 1.039 374 A CA -0.486 51.571 52.037 0.035 0.000 0.698 374 A CB 1.612 20.512 19.000 -0.166 0.000 1.261 374 A HN 0.921 nan 8.150 nan 0.000 0.405 375 M N 1.369 121.035 119.600 0.111 0.000 2.404 375 M HA 0.693 5.172 4.480 -0.001 0.000 0.338 375 M C 0.334 176.727 176.300 0.156 0.000 1.150 375 M CA -0.314 55.046 55.300 0.099 0.000 1.016 375 M CB 1.402 34.045 32.600 0.072 0.000 1.672 375 M HN 0.724 nan 8.290 nan 0.000 0.448 376 T N 0.731 115.368 114.554 0.137 0.000 2.903 376 T HA 0.316 4.665 4.350 -0.001 0.000 0.314 376 T C 0.312 175.083 174.700 0.118 0.000 1.078 376 T CA -0.451 61.748 62.100 0.166 0.000 1.114 376 T CB 0.376 69.319 68.868 0.124 0.000 0.987 376 T HN 0.769 nan 8.240 nan 0.000 0.548 377 L N 1.430 122.719 121.223 0.109 0.000 3.218 377 L HA 0.286 4.625 4.340 -0.001 0.000 0.279 377 L C 1.864 178.763 176.870 0.049 0.000 1.287 377 L CA -0.456 54.416 54.840 0.053 0.000 1.024 377 L CB -0.045 42.027 42.059 0.021 0.000 1.409 377 L HN 0.741 nan 8.230 nan 0.000 0.580 378 K N 0.075 120.512 120.400 0.062 0.000 2.152 378 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 378 K C 2.076 178.709 176.600 0.055 0.000 1.048 378 K CA 1.949 58.267 56.287 0.052 0.000 0.933 378 K CB -0.189 32.341 32.500 0.049 0.000 0.721 378 K HN 0.431 nan 8.250 nan 0.000 0.447 379 T N -0.808 113.781 114.554 0.058 0.000 3.055 379 T HA -0.019 4.331 4.350 -0.001 0.000 0.265 379 T C 1.762 176.512 174.700 0.084 0.000 1.111 379 T CA 0.794 62.937 62.100 0.072 0.000 1.118 379 T CB -0.386 68.520 68.868 0.065 0.000 0.909 379 T HN 0.420 nan 8.240 nan 0.000 0.501 380 I N -2.210 118.394 120.570 0.057 0.000 4.139 380 I HA 0.470 4.639 4.170 -0.001 0.000 0.320 380 I C 0.281 176.445 176.117 0.079 0.000 1.290 380 I CA -0.565 60.750 61.300 0.024 0.000 1.253 380 I CB 0.071 38.055 38.000 -0.027 0.000 1.122 380 I HN -0.098 nan 8.210 nan 0.000 0.421 381 D N 1.279 121.722 120.400 0.073 0.000 2.344 381 D HA 0.465 5.104 4.640 -0.001 0.000 0.244 381 D C 1.250 177.580 176.300 0.049 0.000 1.134 381 D CA 1.489 55.517 54.000 0.045 0.000 0.930 381 D CB 1.291 42.096 40.800 0.008 0.000 1.175 381 D HN 0.441 nan 8.370 nan 0.000 0.437 382 G N 1.356 110.118 108.800 -0.063 0.000 2.194 382 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.236 382 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.236 382 G C 0.941 175.652 174.900 -0.315 0.000 0.987 382 G CA 0.220 45.191 45.100 -0.213 0.000 0.635 382 G HN 0.667 nan 8.290 nan 0.000 0.520 383 H N 0.523 119.496 119.070 -0.161 0.000 2.539 383 H HA 0.090 4.645 4.556 -0.001 0.000 0.267 383 H C 0.992 176.319 175.328 -0.002 0.000 0.982 383 H CA 0.581 56.587 56.048 -0.070 0.000 1.146 383 H CB 0.112 29.861 29.762 -0.022 0.000 1.382 383 H HN 0.625 nan 8.280 nan 0.000 0.577 384 H N 1.298 120.422 119.070 0.090 0.000 2.713 384 H HA -0.117 4.439 4.556 -0.001 0.000 0.311 384 H C -0.010 175.349 175.328 0.052 0.000 1.175 384 H CA 1.160 57.240 56.048 0.052 0.000 1.143 384 H CB -1.493 28.287 29.762 0.030 0.000 1.434 384 H HN 0.684 nan 8.280 nan 0.000 0.418 385 D N -1.083 119.394 120.400 0.127 0.000 2.539 385 D HA 0.100 4.739 4.640 -0.001 0.000 0.232 385 D C 0.633 176.959 176.300 0.043 0.000 1.256 385 D CA -0.265 53.783 54.000 0.080 0.000 0.810 385 D CB 0.522 41.360 40.800 0.063 0.000 1.090 385 D HN 0.140 nan 8.370 nan 0.000 0.519 386 K N 0.019 120.443 120.400 0.040 0.000 3.129 386 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 386 K C 1.114 177.713 176.600 -0.001 0.000 1.123 386 K CA 0.686 56.983 56.287 0.017 0.000 0.800 386 K CB -1.906 30.603 32.500 0.016 0.000 1.238 386 K HN 0.374 nan 8.250 nan 0.000 0.492 387 A N 0.315 123.132 122.820 -0.005 0.000 1.933 387 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 387 A C 2.179 179.747 177.584 -0.027 0.000 1.175 387 A CA 1.854 53.878 52.037 -0.022 0.000 0.628 387 A CB -0.062 18.917 19.000 -0.036 0.000 0.814 387 A HN 0.151 nan 8.150 nan 0.000 0.444 388 V N -0.489 119.408 119.914 -0.029 0.000 2.270 388 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 388 V C 2.757 178.822 176.094 -0.048 0.000 1.043 388 V CA 2.488 64.761 62.300 -0.045 0.000 1.014 388 V CB -1.267 30.518 31.823 -0.063 0.000 0.645 388 V HN 0.591 nan 8.190 nan 0.000 0.447 389 T N -0.605 113.923 114.554 -0.043 0.000 2.684 389 T HA -0.313 4.036 4.350 -0.001 0.000 0.267 389 T C 1.918 176.602 174.700 -0.027 0.000 1.036 389 T CA 1.996 64.072 62.100 -0.041 0.000 1.148 389 T CB -0.315 68.534 68.868 -0.033 0.000 0.863 389 T HN 0.516 nan 8.240 nan 0.000 0.436 390 Q N 0.175 119.964 119.800 -0.018 0.000 2.112 390 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 390 Q C 2.369 178.368 176.000 -0.003 0.000 0.987 390 Q CA 1.396 57.194 55.803 -0.009 0.000 0.858 390 Q CB -0.312 28.420 28.738 -0.011 0.000 0.905 390 Q HN 0.424 nan 8.270 nan 0.000 0.420 391 L N 0.397 121.612 121.223 -0.012 0.000 2.042 391 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 391 L C 2.180 179.060 176.870 0.017 0.000 1.076 391 L CA 2.446 57.281 54.840 -0.008 0.000 0.749 391 L CB -1.055 40.990 42.059 -0.023 0.000 0.893 391 L HN 0.272 nan 8.230 nan 0.000 0.432 392 G N -1.535 107.270 108.800 0.008 0.000 2.440 392 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 392 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 392 G C 1.554 176.493 174.900 0.066 0.000 1.154 392 G CA 0.990 46.105 45.100 0.024 0.000 0.767 392 G HN 0.507 nan 8.290 nan 0.000 0.552 393 S N 0.350 116.078 115.700 0.045 0.000 2.383 393 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 393 S C 2.375 177.061 174.600 0.144 0.000 1.026 393 S CA 1.270 59.522 58.200 0.086 0.000 0.981 393 S CB -0.229 62.992 63.200 0.035 0.000 0.818 393 S HN 0.354 nan 8.310 nan 0.000 0.472 394 M N 0.859 120.510 119.600 0.085 0.000 2.117 394 M HA -0.051 4.428 4.480 -0.001 0.000 0.262 394 M C 1.955 178.302 176.300 0.078 0.000 1.065 394 M CA 1.369 56.709 55.300 0.067 0.000 1.114 394 M CB -0.582 32.035 32.600 0.029 0.000 1.361 394 M HN 0.246 nan 8.290 nan 0.000 0.408 395 L N -1.152 120.129 121.223 0.096 0.000 2.046 395 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 395 L C 2.468 179.414 176.870 0.126 0.000 1.077 395 L CA 1.214 56.121 54.840 0.112 0.000 0.747 395 L CB -0.656 41.491 42.059 0.147 0.000 0.896 395 L HN 0.212 nan 8.230 nan 0.000 0.432 396 F N 1.293 121.257 119.950 0.023 0.000 2.095 396 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 396 F C 2.719 178.529 175.800 0.017 0.000 1.104 396 F CA 2.064 60.074 58.000 0.017 0.000 1.232 396 F CB -0.404 38.601 39.000 0.007 0.000 0.987 396 F HN 0.140 nan 8.300 nan 0.000 0.475 397 T N -2.180 112.414 114.554 0.066 0.000 3.035 397 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 397 T C 1.661 176.317 174.700 -0.073 0.000 1.109 397 T CA 0.655 62.738 62.100 -0.029 0.000 1.119 397 T CB -0.487 68.428 68.868 0.078 0.000 0.900 397 T HN 0.281 nan 8.240 nan 0.000 0.503 398 R N 1.088 121.559 120.500 -0.048 0.000 2.480 398 R HA 0.197 4.537 4.340 -0.001 0.000 0.277 398 R C 0.112 176.377 176.300 -0.059 0.000 1.008 398 R CA -0.207 55.870 56.100 -0.038 0.000 1.090 398 R CB 0.026 30.325 30.300 -0.003 0.000 1.234 398 R HN 0.228 nan 8.270 nan 0.000 0.549 399 Q N -1.326 118.390 119.800 -0.141 0.000 2.494 399 Q HA -0.148 4.191 4.340 -0.001 0.000 0.272 399 Q C -0.701 175.257 176.000 -0.069 0.000 1.145 399 Q CA 0.738 56.450 55.803 -0.152 0.000 0.943 399 Q CB -2.450 26.224 28.738 -0.106 0.000 1.338 399 Q HN 0.159 nan 8.270 nan 0.000 0.492 400 V N 1.709 121.608 119.914 -0.025 0.000 2.364 400 V HA 0.426 4.546 4.120 -0.001 0.000 0.272 400 V C 0.802 176.915 176.094 0.031 0.000 1.036 400 V CA 0.217 62.547 62.300 0.049 0.000 0.880 400 V CB 1.617 33.540 31.823 0.166 0.000 0.991 400 V HN 0.417 nan 8.190 nan 0.000 0.460 401 S N 3.086 118.791 115.700 0.007 0.000 2.593 401 S HA 0.803 5.272 4.470 -0.001 0.000 0.297 401 S C 0.899 175.491 174.600 -0.013 0.000 1.112 401 S CA 0.115 58.334 58.200 0.032 0.000 1.043 401 S CB 1.765 64.982 63.200 0.029 0.000 1.054 401 S HN 1.901 nan 8.310 nan 0.000 0.516 402 G N 0.264 109.069 108.800 0.009 0.000 2.199 402 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.254 402 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.254 402 G C 0.350 175.207 174.900 -0.073 0.000 0.982 402 G CA -0.017 45.065 45.100 -0.031 0.000 0.632 402 G HN 1.616 nan 8.290 nan 0.000 0.529 403 A N 0.077 122.849 122.820 -0.080 0.000 2.371 403 A HA 0.779 5.098 4.320 -0.001 0.000 0.257 403 A C 0.573 178.124 177.584 -0.055 0.000 1.089 403 A CA 0.122 52.112 52.037 -0.078 0.000 0.794 403 A CB 0.383 19.382 19.000 -0.002 0.000 1.029 403 A HN 0.506 nan 8.150 nan 0.000 0.488 404 R N 1.184 121.636 120.500 -0.080 0.000 2.388 404 R HA 0.505 4.844 4.340 -0.001 0.000 0.314 404 R C -0.628 175.601 176.300 -0.120 0.000 0.959 404 R CA -0.271 55.740 56.100 -0.148 0.000 0.851 404 R CB 1.987 32.105 30.300 -0.303 0.000 1.168 404 R HN 0.780 nan 8.270 nan 0.000 0.472 405 A N 3.502 126.250 122.820 -0.119 0.000 2.316 405 A HA 0.362 4.681 4.320 -0.001 0.000 0.311 405 A C -0.077 177.364 177.584 -0.238 0.000 1.339 405 A CA -0.485 51.470 52.037 -0.137 0.000 0.960 405 A CB 0.546 19.498 19.000 -0.079 0.000 1.152 405 A HN 0.459 nan 8.150 nan 0.000 0.547 406 V N 6.737 126.406 119.914 -0.409 0.000 2.333 406 V HA 0.326 4.445 4.120 -0.001 0.000 0.274 406 V C -1.896 173.933 176.094 -0.442 0.000 1.028 406 V CA -1.267 60.706 62.300 -0.545 0.000 0.851 406 V CB 1.050 32.268 31.823 -1.010 0.000 1.000 406 V HN 0.829 nan 8.190 nan 0.000 0.456 407 P HA 0.362 nan 4.420 nan 0.000 0.278 407 P C -0.638 176.594 177.300 -0.114 0.000 1.266 407 P CA -0.668 62.340 63.100 -0.154 0.000 0.807 407 P CB 1.179 32.826 31.700 -0.088 0.000 1.094 408 L N 0.197 121.393 121.223 -0.045 0.000 2.367 408 L HA 0.442 4.781 4.340 -0.001 0.000 0.275 408 L C 1.568 178.446 176.870 0.013 0.000 1.129 408 L CA 0.624 55.468 54.840 0.006 0.000 0.839 408 L CB -0.341 41.733 42.059 0.025 0.000 1.133 408 L HN 0.838 nan 8.230 nan 0.000 0.453 409 G N 1.761 110.581 108.800 0.033 0.000 2.131 409 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.223 409 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.223 409 G C 0.064 174.995 174.900 0.052 0.000 0.990 409 G CA -0.652 44.476 45.100 0.046 0.000 0.671 409 G HN 0.592 nan 8.290 nan 0.000 0.521 410 N N 0.332 119.064 118.700 0.055 0.000 2.452 410 N HA 0.382 5.121 4.740 -0.001 0.000 0.266 410 N C 0.270 175.856 175.510 0.127 0.000 1.209 410 N CA 0.269 53.372 53.050 0.089 0.000 0.929 410 N CB 1.373 39.932 38.487 0.121 0.000 1.063 410 N HN 0.203 nan 8.380 nan 0.000 0.472 411 V N 2.750 122.718 119.914 0.089 0.000 2.394 411 V HA 0.400 4.519 4.120 -0.001 0.000 0.282 411 V C 0.065 176.182 176.094 0.039 0.000 1.031 411 V CA -0.569 61.777 62.300 0.078 0.000 0.881 411 V CB 1.229 33.075 31.823 0.038 0.000 0.982 411 V HN 0.586 nan 8.190 nan 0.000 0.451 412 Q N 3.000 122.811 119.800 0.018 0.000 2.284 412 Q HA 0.480 4.819 4.340 -0.001 0.000 0.269 412 Q C -1.077 174.862 176.000 -0.102 0.000 1.026 412 Q CA -0.250 55.469 55.803 -0.140 0.000 0.831 412 Q CB 2.328 30.792 28.738 -0.457 0.000 1.322 412 Q HN 0.719 nan 8.270 nan 0.000 0.419 413 T N 3.102 117.601 114.554 -0.091 0.000 2.749 413 T HA 0.582 4.931 4.350 -0.001 0.000 0.287 413 T C -0.816 173.884 174.700 -0.000 0.000 0.970 413 T CA -0.424 61.654 62.100 -0.036 0.000 0.980 413 T CB 0.833 69.676 68.868 -0.041 0.000 0.924 413 T HN 0.406 nan 8.240 nan 0.000 0.456 414 V N 3.292 123.283 119.914 0.128 0.000 2.448 414 V HA 0.283 4.402 4.120 -0.001 0.000 0.295 414 V C 0.409 176.712 176.094 0.347 0.000 1.025 414 V CA -1.013 61.411 62.300 0.206 0.000 0.859 414 V CB 1.486 33.464 31.823 0.259 0.000 0.988 414 V HN 1.120 nan 8.190 nan 0.000 0.431 415 S N 3.784 119.638 115.700 0.256 0.000 3.317 415 S HA -0.200 4.270 4.470 -0.001 0.000 0.358 415 S C 1.444 176.180 174.600 0.227 0.000 0.945 415 S CA 1.165 59.496 58.200 0.218 0.000 1.279 415 S CB -1.371 61.952 63.200 0.205 0.000 0.905 415 S HN 2.194 nan 8.310 nan 0.000 0.507 416 G N -0.006 108.890 108.800 0.160 0.000 2.241 416 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.244 416 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.244 416 G C -0.139 174.843 174.900 0.137 0.000 0.998 416 G CA 0.425 45.599 45.100 0.125 0.000 0.621 416 G HN 1.136 nan 8.290 nan 0.000 0.519 417 H N 0.963 120.077 119.070 0.073 0.000 2.481 417 H HA 0.673 5.229 4.556 -0.001 0.000 0.333 417 H C -0.309 174.858 175.328 -0.267 0.000 1.066 417 H CA 0.194 56.177 56.048 -0.108 0.000 1.209 417 H CB 1.342 31.023 29.762 -0.134 0.000 1.445 417 H HN 0.037 nan 8.280 nan 0.000 0.488 418 T N 6.631 120.735 114.554 -0.750 0.000 2.743 418 T HA 0.205 4.554 4.350 -0.001 0.000 0.293 418 T C -0.654 173.667 174.700 -0.631 0.000 0.945 418 T CA -0.217 61.590 62.100 -0.488 0.000 1.030 418 T CB -0.308 68.391 68.868 -0.281 0.000 0.912 418 T HN 0.325 nan 8.240 nan 0.000 0.483 419 F N 3.291 123.158 119.950 -0.139 0.000 2.405 419 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 419 F C 1.114 176.954 175.800 0.066 0.000 1.121 419 F CA -1.035 56.999 58.000 0.056 0.000 1.112 419 F CB 0.798 39.957 39.000 0.266 0.000 1.126 419 F HN 0.122 nan 8.300 nan 0.000 0.481 420 R N 1.383 122.015 120.500 0.221 0.000 2.441 420 R HA 0.326 4.665 4.340 -0.001 0.000 0.284 420 R C 0.842 177.270 176.300 0.213 0.000 1.070 420 R CA 0.203 56.405 56.100 0.171 0.000 1.047 420 R CB 0.807 31.171 30.300 0.107 0.000 1.016 420 R HN 0.922 nan 8.270 nan 0.000 0.477 421 G N 3.009 111.904 108.800 0.159 0.000 2.305 421 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.287 421 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.287 421 G C 0.066 175.020 174.900 0.090 0.000 1.036 421 G CA 0.193 45.361 45.100 0.114 0.000 0.887 421 G HN 0.578 nan 8.290 nan 0.000 0.505 422 F N -0.218 119.737 119.950 0.008 0.000 2.608 422 F HA 0.403 4.930 4.527 -0.001 0.000 0.380 422 F C 1.622 177.328 175.800 -0.158 0.000 1.083 422 F CA 1.535 59.495 58.000 -0.066 0.000 1.266 422 F CB 0.265 39.246 39.000 -0.032 0.000 1.076 422 F HN 0.376 nan 8.300 nan 0.000 0.574 423 M N 1.917 120.873 119.600 -1.073 0.000 3.053 423 M HA -0.240 4.239 4.480 -0.001 0.000 0.222 423 M C 1.104 176.903 176.300 -0.836 0.000 0.556 423 M CA 1.285 56.056 55.300 -0.881 0.000 0.851 423 M CB -1.428 30.849 32.600 -0.539 0.000 3.027 423 M HN 0.632 nan 8.290 nan 0.000 0.301 424 S N -0.773 114.527 115.700 -0.666 0.000 2.539 424 S HA 0.207 4.676 4.470 -0.001 0.000 0.221 424 S C 0.633 174.976 174.600 -0.428 0.000 0.987 424 S CA 0.400 58.309 58.200 -0.485 0.000 0.929 424 S CB -0.150 62.971 63.200 -0.132 0.000 0.832 424 S HN 0.603 nan 8.310 nan 0.000 0.492 425 H N 0.124 119.163 119.070 -0.053 0.000 3.080 425 H HA -0.134 4.422 4.556 -0.001 0.000 0.254 425 H C 0.320 175.680 175.328 0.053 0.000 1.179 425 H CA 0.884 56.920 56.048 -0.019 0.000 1.144 425 H CB -2.211 27.521 29.762 -0.049 0.000 1.261 425 H HN 0.879 nan 8.280 nan 0.000 0.333 426 A N -0.232 122.674 122.820 0.143 0.000 2.612 426 A HA 0.465 4.784 4.320 -0.001 0.000 0.293 426 A C 0.151 177.834 177.584 0.165 0.000 1.075 426 A CA -0.189 51.953 52.037 0.175 0.000 0.680 426 A CB 1.279 20.413 19.000 0.223 0.000 1.279 426 A HN -0.067 nan 8.150 nan 0.000 0.411 427 D N 0.173 120.664 120.400 0.152 0.000 2.194 427 D HA 0.020 4.659 4.640 -0.001 0.000 0.204 427 D C 0.197 176.566 176.300 0.116 0.000 0.964 427 D CA 1.721 55.798 54.000 0.129 0.000 0.846 427 D CB 0.055 40.918 40.800 0.105 0.000 0.962 427 D HN 0.598 nan 8.370 nan 0.000 0.490 428 N N -0.677 118.096 118.700 0.122 0.000 2.672 428 N HA 0.060 4.800 4.740 -0.001 0.000 0.295 428 N C -1.099 174.480 175.510 0.115 0.000 1.924 428 N CA -0.397 52.713 53.050 0.101 0.000 0.851 428 N CB 0.672 39.193 38.487 0.058 0.000 1.281 428 N HN -0.014 nan 8.380 nan 0.000 0.494 429 Y N 1.699 122.041 120.300 0.069 0.000 2.620 429 Y HA 0.132 4.681 4.550 -0.002 0.000 0.330 429 Y C -1.306 174.643 175.900 0.081 0.000 1.186 429 Y CA -1.217 56.936 58.100 0.089 0.000 1.467 429 Y CB 0.867 39.414 38.460 0.145 0.000 1.262 429 Y HN 0.286 nan 8.280 nan 0.000 0.550 430 P HA -0.051 nan 4.420 nan 0.000 0.222 430 P C -0.646 176.639 177.300 -0.026 0.000 1.147 430 P CA 1.162 64.144 63.100 -0.197 0.000 0.790 430 P CB -0.028 31.497 31.700 -0.291 0.000 0.780 431 C N -4.147 115.234 119.300 0.134 0.000 3.241 431 C HA 0.857 5.317 4.460 -0.001 0.000 0.312 431 C C -0.216 174.963 174.990 0.316 0.000 1.350 431 C CA -1.597 57.545 59.018 0.207 0.000 1.415 431 C CB 1.132 28.982 27.740 0.183 0.000 1.770 431 C HN 0.209 nan 8.230 nan 0.000 0.466 432 A N 1.151 124.058 122.820 0.144 0.000 2.371 432 A HA 0.822 5.141 4.320 -0.001 0.000 0.257 432 A C -0.676 176.967 177.584 0.099 0.000 1.089 432 A CA -0.069 51.970 52.037 0.003 0.000 0.794 432 A CB 0.126 19.097 19.000 -0.048 0.000 1.029 432 A HN 1.970 nan 8.150 nan 0.000 0.488 433 Y N -1.096 119.221 120.300 0.029 0.000 2.670 433 Y HA 0.698 5.247 4.550 -0.001 0.000 0.334 433 Y C -1.449 174.450 175.900 -0.000 0.000 1.185 433 Y CA -1.683 56.432 58.100 0.027 0.000 1.053 433 Y CB 0.986 39.473 38.460 0.044 0.000 1.298 433 Y HN 0.627 nan 8.280 nan 0.000 0.459 434 L N 2.152 123.525 121.223 0.251 0.000 2.341 434 L HA 0.569 4.908 4.340 -0.001 0.000 0.278 434 L C -1.246 175.769 176.870 0.243 0.000 1.005 434 L CA -0.393 54.548 54.840 0.169 0.000 0.818 434 L CB 1.667 43.806 42.059 0.133 0.000 1.259 434 L HN 0.824 nan 8.230 nan 0.000 0.418 435 N N 2.945 121.753 118.700 0.179 0.000 2.518 435 N HA 0.802 5.542 4.740 -0.001 0.000 0.283 435 N C -1.057 174.488 175.510 0.059 0.000 1.119 435 N CA -0.058 53.075 53.050 0.139 0.000 0.983 435 N CB 1.282 39.819 38.487 0.083 0.000 1.139 435 N HN 0.809 nan 8.380 nan 0.000 0.465 436 A N 1.021 123.868 122.820 0.045 0.000 2.587 436 A HA 0.881 5.200 4.320 -0.001 0.000 0.293 436 A C -1.661 175.934 177.584 0.019 0.000 1.087 436 A CA -0.602 51.385 52.037 -0.083 0.000 0.692 436 A CB 1.549 20.445 19.000 -0.173 0.000 1.291 436 A HN 0.666 nan 8.150 nan 0.000 0.407 437 A N -0.257 122.563 122.820 -0.000 0.000 2.520 437 A HA 0.815 5.135 4.320 -0.001 0.000 0.298 437 A C -0.420 177.222 177.584 0.098 0.000 1.051 437 A CA 0.126 52.230 52.037 0.113 0.000 0.690 437 A CB 1.294 20.383 19.000 0.149 0.000 1.281 437 A HN 2.428 nan 8.150 nan 0.000 0.402 438 A N 1.388 124.332 122.820 0.207 0.000 2.582 438 A HA 0.699 5.018 4.320 -0.001 0.000 0.336 438 A C 0.400 178.076 177.584 0.154 0.000 1.445 438 A CA 0.353 52.502 52.037 0.187 0.000 0.997 438 A CB -0.515 18.659 19.000 0.291 0.000 1.148 438 A HN 2.128 nan 8.150 nan 0.000 0.514 439 A N 2.258 125.132 122.820 0.090 0.000 2.281 439 A HA 0.710 5.029 4.320 -0.001 0.000 0.329 439 A C 0.295 177.897 177.584 0.030 0.000 1.122 439 A CA -0.737 51.339 52.037 0.066 0.000 0.850 439 A CB 0.392 19.416 19.000 0.040 0.000 1.207 439 A HN 1.028 nan 8.150 nan 0.000 0.495 440 I N 0.746 121.318 120.570 0.004 0.000 2.826 440 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 440 I C 1.331 177.441 176.117 -0.011 0.000 1.213 440 I CA 2.111 63.392 61.300 -0.032 0.000 1.436 440 I CB 0.367 38.319 38.000 -0.079 0.000 1.348 440 I HN 1.295 nan 8.210 nan 0.000 0.570 441 G N 5.567 114.359 108.800 -0.015 0.000 2.176 441 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 441 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 441 G C 0.432 175.340 174.900 0.013 0.000 0.979 441 G CA 0.194 45.296 45.100 0.003 0.000 0.641 441 G HN 0.626 nan 8.290 nan 0.000 0.530 442 M N 0.869 120.480 119.600 0.019 0.000 2.248 442 M HA 0.420 4.899 4.480 -0.001 0.000 0.345 442 M C 0.519 176.839 176.300 0.034 0.000 1.243 442 M CA 0.704 56.023 55.300 0.032 0.000 1.090 442 M CB 0.286 32.915 32.600 0.048 0.000 1.683 442 M HN 0.214 nan 8.290 nan 0.000 0.450 443 K N 3.396 123.819 120.400 0.039 0.000 2.238 443 K HA 0.358 4.677 4.320 -0.001 0.000 0.239 443 K C 0.662 177.297 176.600 0.058 0.000 0.987 443 K CA -0.734 55.572 56.287 0.032 0.000 0.857 443 K CB 1.678 34.192 32.500 0.023 0.000 1.154 443 K HN 0.751 nan 8.250 nan 0.000 0.439 444 M N 1.122 120.736 119.600 0.025 0.000 2.149 444 M HA -0.258 4.222 4.480 -0.001 0.000 0.261 444 M C 2.192 178.566 176.300 0.123 0.000 1.064 444 M CA 1.835 57.162 55.300 0.045 0.000 1.102 444 M CB -0.112 32.415 32.600 -0.120 0.000 1.369 444 M HN 0.616 nan 8.290 nan 0.000 0.408 445 Q N -0.374 119.470 119.800 0.074 0.000 2.291 445 Q HA -0.189 4.150 4.340 -0.001 0.000 0.205 445 Q C 1.042 177.101 176.000 0.098 0.000 0.970 445 Q CA 1.487 57.338 55.803 0.080 0.000 0.876 445 Q CB -0.317 28.451 28.738 0.049 0.000 0.935 445 Q HN 0.457 nan 8.270 nan 0.000 0.455 446 D N 0.777 121.234 120.400 0.096 0.000 2.097 446 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 446 D C 2.083 178.475 176.300 0.153 0.000 0.989 446 D CA 1.554 55.611 54.000 0.095 0.000 0.827 446 D CB 0.108 40.944 40.800 0.059 0.000 0.966 446 D HN 0.199 nan 8.370 nan 0.000 0.456 447 V N 1.772 121.800 119.914 0.189 0.000 2.307 447 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 447 V C 2.004 178.228 176.094 0.216 0.000 1.045 447 V CA 1.651 64.090 62.300 0.233 0.000 1.024 447 V CB -0.417 31.549 31.823 0.237 0.000 0.651 447 V HN 0.017 nan 8.190 nan 0.000 0.449 448 D N 0.210 120.730 120.400 0.200 0.000 2.104 448 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 448 D C 2.166 178.522 176.300 0.094 0.000 0.994 448 D CA 1.308 55.392 54.000 0.140 0.000 0.830 448 D CB -0.291 40.596 40.800 0.146 0.000 0.959 448 D HN 0.315 nan 8.370 nan 0.000 0.452 449 L N -0.196 121.093 121.223 0.110 0.000 2.056 449 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 449 L C 2.371 179.308 176.870 0.112 0.000 1.078 449 L CA 0.627 55.520 54.840 0.089 0.000 0.749 449 L CB -0.384 41.725 42.059 0.084 0.000 0.901 449 L HN -0.012 nan 8.230 nan 0.000 0.433 450 F N 0.998 120.952 119.950 0.008 0.000 2.069 450 F HA -0.273 4.253 4.527 -0.001 0.000 0.298 450 F C 2.368 178.160 175.800 -0.013 0.000 1.113 450 F CA 1.513 59.512 58.000 -0.003 0.000 1.214 450 F CB -0.254 38.746 39.000 -0.000 0.000 0.978 450 F HN -0.119 nan 8.300 nan 0.000 0.474 451 I N 0.587 121.014 120.570 -0.238 0.000 2.163 451 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 451 I C 2.475 178.456 176.117 -0.228 0.000 1.085 451 I CA 1.351 62.446 61.300 -0.341 0.000 1.347 451 I CB -1.398 36.507 38.000 -0.158 0.000 1.044 451 I HN 0.166 nan 8.210 nan 0.000 0.408 452 K N 1.612 121.948 120.400 -0.107 0.000 2.009 452 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 452 K C 2.231 178.785 176.600 -0.077 0.000 1.049 452 K CA 1.622 57.871 56.287 -0.063 0.000 0.929 452 K CB -0.305 32.185 32.500 -0.017 0.000 0.714 452 K HN 0.304 nan 8.250 nan 0.000 0.440 453 R N -0.007 120.446 120.500 -0.079 0.000 2.115 453 R HA -0.067 4.272 4.340 -0.001 0.000 0.226 453 R C 2.283 178.513 176.300 -0.118 0.000 1.100 453 R CA 0.859 56.922 56.100 -0.063 0.000 0.980 453 R CB -0.358 29.936 30.300 -0.009 0.000 0.875 453 R HN 0.092 nan 8.270 nan 0.000 0.445 454 L N 1.501 122.576 121.223 -0.247 0.000 2.046 454 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 454 L C 1.713 178.419 176.870 -0.273 0.000 1.077 454 L CA 2.060 56.707 54.840 -0.321 0.000 0.747 454 L CB -0.610 41.060 42.059 -0.649 0.000 0.896 454 L HN 0.074 nan 8.230 nan 0.000 0.432 455 D N -0.601 119.667 120.400 -0.220 0.000 2.104 455 D HA -0.313 4.326 4.640 -0.001 0.000 0.194 455 D C 2.269 178.539 176.300 -0.049 0.000 0.994 455 D CA 1.921 55.863 54.000 -0.096 0.000 0.830 455 D CB -0.115 40.703 40.800 0.031 0.000 0.959 455 D HN 0.393 nan 8.370 nan 0.000 0.452 456 K N -0.564 119.806 120.400 -0.049 0.000 2.057 456 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 456 K C 2.087 178.665 176.600 -0.038 0.000 1.050 456 K CA 1.414 57.686 56.287 -0.024 0.000 0.935 456 K CB -0.337 32.150 32.500 -0.022 0.000 0.715 456 K HN 0.264 nan 8.250 nan 0.000 0.439 457 C N 0.874 120.135 119.300 -0.066 0.000 2.429 457 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 457 C C 2.507 177.448 174.990 -0.082 0.000 1.262 457 C CA 0.559 59.539 59.018 -0.063 0.000 1.733 457 C CB -0.869 26.833 27.740 -0.063 0.000 2.010 457 C HN 0.512 nan 8.230 nan 0.000 0.483 458 L N 1.054 122.187 121.223 -0.150 0.000 2.046 458 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 458 L C 2.386 179.225 176.870 -0.051 0.000 1.077 458 L CA 1.453 56.184 54.840 -0.182 0.000 0.747 458 L CB -0.799 40.949 42.059 -0.519 0.000 0.896 458 L HN 0.412 nan 8.230 nan 0.000 0.432 459 N N 0.388 119.099 118.700 0.017 0.000 2.104 459 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 459 N C 1.857 177.373 175.510 0.010 0.000 1.024 459 N CA 1.453 54.536 53.050 0.055 0.000 0.853 459 N CB -0.314 38.212 38.487 0.065 0.000 1.008 459 N HN 0.319 nan 8.380 nan 0.000 0.424 460 I N 0.352 120.916 120.570 -0.009 0.000 2.142 460 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 460 I C 2.100 178.201 176.117 -0.026 0.000 1.078 460 I CA 0.800 62.090 61.300 -0.016 0.000 1.343 460 I CB -0.310 37.680 38.000 -0.017 0.000 1.046 460 I HN -0.086 nan 8.210 nan 0.000 0.405 461 V N 0.699 120.590 119.914 -0.038 0.000 2.255 461 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 461 V C 2.645 178.698 176.094 -0.069 0.000 1.051 461 V CA 1.744 64.011 62.300 -0.055 0.000 1.018 461 V CB -0.805 30.981 31.823 -0.062 0.000 0.641 461 V HN 0.361 nan 8.190 nan 0.000 0.445 462 R N 0.165 120.636 120.500 -0.048 0.000 2.096 462 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 462 R C 2.277 178.554 176.300 -0.039 0.000 1.127 462 R CA 1.534 57.607 56.100 -0.044 0.000 0.968 462 R CB -0.711 29.592 30.300 0.005 0.000 0.861 462 R HN 0.552 nan 8.270 nan 0.000 0.440 463 K N 1.174 121.560 120.400 -0.023 0.000 2.057 463 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 463 K C 1.761 178.344 176.600 -0.028 0.000 1.049 463 K CA 1.629 57.905 56.287 -0.018 0.000 0.931 463 K CB 0.066 32.560 32.500 -0.010 0.000 0.714 463 K HN 0.218 nan 8.250 nan 0.000 0.440 464 E N 0.372 120.549 120.200 -0.039 0.000 2.077 464 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 464 E C 2.027 178.591 176.600 -0.061 0.000 0.989 464 E CA 1.277 57.651 56.400 -0.042 0.000 0.800 464 E CB 0.010 29.685 29.700 -0.043 0.000 0.746 464 E HN 0.417 nan 8.360 nan 0.000 0.452 465 Q N 0.360 120.095 119.800 -0.109 0.000 2.500 465 Q HA -0.021 4.318 4.340 -0.001 0.000 0.213 465 Q C -0.005 175.951 176.000 -0.073 0.000 0.974 465 Q CA 0.436 56.138 55.803 -0.169 0.000 0.918 465 Q CB 0.031 28.523 28.738 -0.410 0.000 0.980 465 Q HN 0.124 nan 8.270 nan 0.000 0.505 466 T N 0.000 114.530 114.554 -0.040 0.000 3.816 466 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 466 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 466 T CB 0.000 68.871 68.868 0.004 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658