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 1kzh_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLFKQERQKY IPKLPNILKK DFNNISLVYG ENTEAIQDRQ ALKEFFKNTY DATA SEQUENCE GLPIISFTEG ESSLSFSKAL NIGIILSGGP APGGHNVISG VFDAIKKFNP DATA SEQUENCE NSKLFGFKGG PLGLLENDKI ELTESLINSY RNTGGFDIVS SGRTKIETEE DATA SEQUENCE HYNKALFVAK ENNLNAIIII GGDDSNTNAA ILAEYFKKNG ENIQVIGVPK DATA SEQUENCE TIDADLRNDH IEISFGFDSA TKIYSELIGN LCRDAMSTKK YWHFVKLMGR DATA SEQUENCE SASHVALECA LKTHPNICIV SEEVLAKKKT LSEIIDEMVS VILKRSLNGD DATA SEQUENCE NFGVVIVPEG LIEFIPEVKS LMLELCDIFD KNEGEFKGLN IEKMKEIFVA DATA SEQUENCE KLSDYMKGVY LSLPLFIQFE LIKSILERDP HGNFNVSRVP TEKLFIEMIQ DATA SEQUENCE SRLNDMKKRG EYKGSFTPVD HFFGYEGRSA FPSNFDSDYC YSLGYNAVVL DATA SEQUENCE ILNGLTGYMS CIKNLNLKPT DWIAGGVPLT MLMNMEERYG EKKPVIKKAL DATA SEQUENCE VDLEGRPFKE FVKNRDKWAL NNLYLYPGPV QYFGSSEIVD EITETLKLEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.653 174.600 0.089 0.000 1.055 4 S CA 0.000 58.262 58.200 0.103 0.000 1.107 4 S CB 0.000 63.303 63.200 0.171 0.000 0.593 5 L N 5.159 126.424 121.223 0.069 0.000 2.046 5 L HA 0.190 4.529 4.340 -0.002 0.000 0.208 5 L C 1.893 178.788 176.870 0.041 0.000 1.077 5 L CA 2.470 57.332 54.840 0.037 0.000 0.747 5 L CB -0.905 41.165 42.059 0.019 0.000 0.896 5 L HN 0.864 nan 8.230 nan 0.000 0.432 6 F N 0.613 120.522 119.950 -0.068 0.000 2.063 6 F HA -0.351 4.175 4.527 -0.002 0.000 0.298 6 F C 2.581 178.296 175.800 -0.142 0.000 1.109 6 F CA 2.425 60.358 58.000 -0.112 0.000 1.212 6 F CB -0.408 38.470 39.000 -0.203 0.000 0.973 6 F HN 0.062 nan 8.300 nan 0.000 0.480 7 K N 0.557 121.015 120.400 0.097 0.000 2.059 7 K HA -0.295 4.024 4.320 -0.002 0.000 0.212 7 K C 2.327 178.911 176.600 -0.027 0.000 1.050 7 K CA 2.269 58.614 56.287 0.096 0.000 0.927 7 K CB -0.989 31.655 32.500 0.241 0.000 0.714 7 K HN 0.559 nan 8.250 nan 0.000 0.447 8 Q N 1.122 120.907 119.800 -0.025 0.000 2.084 8 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 8 Q C 1.965 177.927 176.000 -0.064 0.000 0.978 8 Q CA 1.748 57.530 55.803 -0.034 0.000 0.844 8 Q CB -0.446 28.277 28.738 -0.025 0.000 0.898 8 Q HN 0.386 nan 8.270 nan 0.000 0.426 9 E N -0.225 119.909 120.200 -0.111 0.000 2.072 9 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 9 E C 2.121 178.677 176.600 -0.074 0.000 0.982 9 E CA 1.315 57.666 56.400 -0.081 0.000 0.803 9 E CB -0.106 29.533 29.700 -0.102 0.000 0.755 9 E HN 0.513 nan 8.360 nan 0.000 0.453 10 R N 1.476 121.803 120.500 -0.288 0.000 2.148 10 R HA -0.067 4.272 4.340 -0.002 0.000 0.227 10 R C 2.047 178.292 176.300 -0.093 0.000 1.103 10 R CA 1.229 57.113 56.100 -0.360 0.000 0.983 10 R CB -0.409 29.378 30.300 -0.855 0.000 0.874 10 R HN 0.149 nan 8.270 nan 0.000 0.451 11 Q N 0.059 119.833 119.800 -0.043 0.000 2.364 11 Q HA -0.132 4.207 4.340 -0.002 0.000 0.209 11 Q C 0.885 176.908 176.000 0.038 0.000 0.977 11 Q CA 1.365 57.185 55.803 0.028 0.000 0.885 11 Q CB 0.150 28.898 28.738 0.017 0.000 0.941 11 Q HN 0.320 nan 8.270 nan 0.000 0.464 12 K N -0.832 119.589 120.400 0.034 0.000 2.356 12 K HA -0.025 4.294 4.320 -0.002 0.000 0.195 12 K C -0.039 176.590 176.600 0.048 0.000 1.037 12 K CA -0.280 56.026 56.287 0.032 0.000 1.014 12 K CB 0.204 32.719 32.500 0.025 0.000 0.815 12 K HN 0.122 nan 8.250 nan 0.000 0.507 13 Y N 2.517 122.790 120.300 -0.045 0.000 2.810 13 Y HA -0.107 4.442 4.550 -0.002 0.000 0.332 13 Y C 0.005 175.856 175.900 -0.081 0.000 1.243 13 Y CA -0.217 57.850 58.100 -0.055 0.000 1.537 13 Y CB 0.338 38.759 38.460 -0.064 0.000 1.265 13 Y HN -0.081 nan 8.280 nan 0.000 0.572 14 I N 9.781 129.888 120.570 -0.772 0.000 2.291 14 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 14 I C -2.120 173.356 176.117 -1.069 0.000 1.050 14 I CA -2.473 58.401 61.300 -0.710 0.000 1.245 14 I CB 0.275 38.008 38.000 -0.446 0.000 1.405 14 I HN 0.541 nan 8.210 nan 0.000 0.478 15 P HA 0.051 nan 4.420 nan 0.000 0.266 15 P C -0.554 176.472 177.300 -0.456 0.000 1.193 15 P CA 0.093 62.882 63.100 -0.518 0.000 0.770 15 P CB 0.569 31.951 31.700 -0.529 0.000 0.836 16 K N 2.234 122.501 120.400 -0.222 0.000 2.213 16 K HA 0.437 4.756 4.320 -0.002 0.000 0.270 16 K C -0.213 176.303 176.600 -0.140 0.000 1.002 16 K CA -0.557 55.600 56.287 -0.216 0.000 0.868 16 K CB 0.898 33.264 32.500 -0.223 0.000 1.093 16 K HN 0.355 nan 8.250 nan 0.000 0.454 17 L N 3.830 124.984 121.223 -0.115 0.000 2.416 17 L HA 0.435 4.774 4.340 -0.002 0.000 0.262 17 L C -2.155 174.694 176.870 -0.034 0.000 1.093 17 L CA -2.429 52.400 54.840 -0.020 0.000 0.801 17 L CB 0.969 42.974 42.059 -0.090 0.000 1.191 17 L HN 0.330 nan 8.230 nan 0.000 0.459 18 P HA 0.047 nan 4.420 nan 0.000 0.268 18 P C -0.191 177.157 177.300 0.080 0.000 1.205 18 P CA 0.023 63.206 63.100 0.138 0.000 0.771 18 P CB 0.529 32.396 31.700 0.279 0.000 0.858 19 N N 2.751 121.485 118.700 0.057 0.000 2.149 19 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 19 N C 1.410 176.968 175.510 0.080 0.000 1.019 19 N CA 1.191 54.267 53.050 0.042 0.000 0.857 19 N CB -0.686 37.821 38.487 0.034 0.000 0.997 19 N HN 0.328 nan 8.380 nan 0.000 0.426 20 I N 0.382 121.028 120.570 0.126 0.000 2.361 20 I HA -0.109 4.060 4.170 -0.002 0.000 0.251 20 I C 1.448 177.674 176.117 0.182 0.000 1.133 20 I CA 1.184 62.576 61.300 0.154 0.000 1.413 20 I CB -0.204 37.920 38.000 0.205 0.000 1.073 20 I HN 0.245 nan 8.210 nan 0.000 0.424 21 L N -0.259 121.090 121.223 0.209 0.000 2.552 21 L HA -0.038 4.301 4.340 -0.002 0.000 0.227 21 L C 1.932 178.943 176.870 0.235 0.000 1.146 21 L CA 0.486 55.498 54.840 0.287 0.000 0.858 21 L CB -0.556 41.684 42.059 0.301 0.000 0.969 21 L HN 0.157 nan 8.230 nan 0.000 0.451 22 K N -0.371 120.092 120.400 0.106 0.000 2.400 22 K HA 0.043 4.362 4.320 -0.002 0.000 0.194 22 K C 0.402 177.029 176.600 0.044 0.000 1.033 22 K CA 0.129 56.443 56.287 0.045 0.000 1.021 22 K CB 0.267 32.764 32.500 -0.005 0.000 0.808 22 K HN 0.098 nan 8.250 nan 0.000 0.505 23 K N 1.712 122.159 120.400 0.079 0.000 2.219 23 K HA 0.067 4.386 4.320 -0.002 0.000 0.258 23 K C -0.280 176.319 176.600 -0.001 0.000 1.008 23 K CA -0.179 56.134 56.287 0.043 0.000 0.928 23 K CB 0.302 32.841 32.500 0.066 0.000 0.983 23 K HN -0.057 nan 8.250 nan 0.000 0.484 24 D N 0.828 121.200 120.400 -0.045 0.000 2.506 24 D HA -0.071 4.568 4.640 -0.002 0.000 0.234 24 D C 1.085 177.406 176.300 0.036 0.000 1.143 24 D CA 0.197 54.135 54.000 -0.104 0.000 0.871 24 D CB 0.172 40.939 40.800 -0.055 0.000 1.190 24 D HN 0.244 nan 8.370 nan 0.000 0.459 25 F N 0.997 120.966 119.950 0.031 0.000 2.234 25 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 25 F C 1.880 177.666 175.800 -0.023 0.000 1.087 25 F CA 0.671 58.669 58.000 -0.004 0.000 1.340 25 F CB -0.860 38.155 39.000 0.024 0.000 1.031 25 F HN 0.349 nan 8.300 nan 0.000 0.500 26 N N -0.523 118.289 118.700 0.188 0.000 2.362 26 N HA -0.081 4.658 4.740 -0.002 0.000 0.204 26 N C 0.459 176.004 175.510 0.058 0.000 1.166 26 N CA 0.298 53.408 53.050 0.101 0.000 0.831 26 N CB -0.906 37.638 38.487 0.094 0.000 1.008 26 N HN 0.114 nan 8.380 nan 0.000 0.472 27 N N 0.214 118.949 118.700 0.058 0.000 2.275 27 N HA 0.256 4.995 4.740 -0.002 0.000 0.236 27 N C -1.176 174.350 175.510 0.028 0.000 1.154 27 N CA -0.316 52.756 53.050 0.037 0.000 0.866 27 N CB 0.185 38.690 38.487 0.031 0.000 1.093 27 N HN 0.247 nan 8.380 nan 0.000 0.515 28 I N 1.101 121.672 120.570 0.002 0.000 2.382 28 I HA 0.293 4.462 4.170 -0.002 0.000 0.285 28 I C -0.206 175.834 176.117 -0.129 0.000 1.007 28 I CA -0.723 60.526 61.300 -0.084 0.000 1.142 28 I CB 1.474 39.353 38.000 -0.202 0.000 1.289 28 I HN 0.055 nan 8.210 nan 0.000 0.453 29 S N 6.237 121.907 115.700 -0.050 0.000 2.621 29 S HA 0.774 5.243 4.470 -0.002 0.000 0.302 29 S C -0.688 173.955 174.600 0.072 0.000 1.093 29 S CA -0.920 57.282 58.200 0.003 0.000 1.017 29 S CB 2.063 65.290 63.200 0.044 0.000 1.077 29 S HN 0.297 nan 8.310 nan 0.000 0.517 30 L N 1.636 122.933 121.223 0.123 0.000 2.312 30 L HA 0.518 4.857 4.340 -0.002 0.000 0.281 30 L C -0.495 176.479 176.870 0.174 0.000 1.070 30 L CA -0.360 54.581 54.840 0.169 0.000 0.805 30 L CB 1.497 43.623 42.059 0.112 0.000 1.174 30 L HN 0.615 nan 8.230 nan 0.000 0.434 31 V N 3.582 123.557 119.914 0.101 0.000 2.347 31 V HA 0.301 4.421 4.120 -0.002 0.000 0.280 31 V C -0.737 175.379 176.094 0.037 0.000 1.021 31 V CA -0.738 61.630 62.300 0.113 0.000 0.847 31 V CB 0.757 32.630 31.823 0.082 0.000 0.990 31 V HN 0.402 nan 8.190 nan 0.000 0.444 32 Y N 3.553 123.869 120.300 0.027 0.000 2.365 32 Y HA 0.590 5.139 4.550 -0.002 0.000 0.340 32 Y C 1.068 176.976 175.900 0.013 0.000 1.016 32 Y CA 0.316 58.426 58.100 0.017 0.000 1.196 32 Y CB 1.303 39.775 38.460 0.020 0.000 1.167 32 Y HN 0.740 nan 8.280 nan 0.000 0.509 33 G N 2.249 111.095 108.800 0.076 0.000 2.630 33 G HA2 0.311 4.270 3.960 -0.002 0.000 0.223 33 G HA3 0.311 4.270 3.960 -0.002 0.000 0.223 33 G C -0.751 174.190 174.900 0.068 0.000 1.434 33 G CA -0.770 44.363 45.100 0.055 0.000 1.057 33 G HN 0.492 nan 8.290 nan 0.000 0.570 34 E N 0.410 120.634 120.200 0.040 0.000 2.373 34 E HA 0.192 4.541 4.350 -0.002 0.000 0.267 34 E C 0.090 176.704 176.600 0.024 0.000 1.032 34 E CA -0.122 56.302 56.400 0.039 0.000 0.889 34 E CB 0.340 30.061 29.700 0.036 0.000 0.984 34 E HN 0.421 nan 8.360 nan 0.000 0.425 35 N N 0.558 119.275 118.700 0.029 0.000 2.305 35 N HA 0.112 4.851 4.740 -0.002 0.000 0.232 35 N C -0.258 175.230 175.510 -0.037 0.000 1.274 35 N CA 0.531 53.583 53.050 0.003 0.000 0.870 35 N CB 0.381 38.877 38.487 0.014 0.000 1.105 35 N HN 0.602 nan 8.380 nan 0.000 0.436 36 T N -2.252 112.240 114.554 -0.104 0.000 2.932 36 T HA 0.486 4.835 4.350 -0.002 0.000 0.289 36 T C -0.714 173.861 174.700 -0.208 0.000 1.039 36 T CA -1.011 61.003 62.100 -0.143 0.000 1.024 36 T CB 1.846 70.599 68.868 -0.193 0.000 1.090 36 T HN 0.172 nan 8.240 nan 0.000 0.496 37 E N 0.230 120.343 120.200 -0.144 0.000 2.263 37 E HA 0.641 4.991 4.350 -0.002 0.000 0.264 37 E C 0.113 176.645 176.600 -0.113 0.000 0.923 37 E CA -0.932 55.407 56.400 -0.103 0.000 0.802 37 E CB 2.093 31.824 29.700 0.053 0.000 1.228 37 E HN 0.973 nan 8.360 nan 0.000 0.417 38 A N 1.577 124.405 122.820 0.015 0.000 2.409 38 A HA 0.118 4.437 4.320 -0.002 0.000 0.246 38 A C 1.368 178.983 177.584 0.051 0.000 1.099 38 A CA 0.111 52.186 52.037 0.063 0.000 0.789 38 A CB -0.001 19.141 19.000 0.236 0.000 1.053 38 A HN 0.669 nan 8.150 nan 0.000 0.503 39 I N -1.094 119.491 120.570 0.026 0.000 2.277 39 I HA -0.104 4.065 4.170 -0.002 0.000 0.243 39 I C 1.157 177.293 176.117 0.031 0.000 1.094 39 I CA 1.239 62.550 61.300 0.018 0.000 1.393 39 I CB -0.246 37.755 38.000 0.002 0.000 1.078 39 I HN 0.642 nan 8.210 nan 0.000 0.417 40 Q N -0.337 119.485 119.800 0.037 0.000 2.495 40 Q HA 0.222 4.561 4.340 -0.002 0.000 0.287 40 Q C -1.065 174.962 176.000 0.047 0.000 1.078 40 Q CA -0.861 54.963 55.803 0.035 0.000 0.793 40 Q CB 2.235 30.984 28.738 0.018 0.000 1.459 40 Q HN 0.096 nan 8.270 nan 0.000 0.422 41 D N 0.548 120.969 120.400 0.036 0.000 2.723 41 D HA -0.198 4.441 4.640 -0.002 0.000 0.236 41 D C 0.552 176.875 176.300 0.039 0.000 1.138 41 D CA 0.845 54.864 54.000 0.031 0.000 0.676 41 D CB -0.465 40.351 40.800 0.027 0.000 1.069 41 D HN 0.574 nan 8.370 nan 0.000 0.430 42 R N 0.639 121.169 120.500 0.050 0.000 2.082 42 R HA -0.202 4.137 4.340 -0.002 0.000 0.234 42 R C 2.524 178.762 176.300 -0.103 0.000 1.136 42 R CA 1.782 57.914 56.100 0.054 0.000 0.935 42 R CB -0.378 29.992 30.300 0.117 0.000 0.842 42 R HN 0.399 nan 8.270 nan 0.000 0.430 43 Q N 1.266 121.029 119.800 -0.063 0.000 2.065 43 Q HA -0.259 4.080 4.340 -0.002 0.000 0.213 43 Q C 2.042 177.990 176.000 -0.085 0.000 1.012 43 Q CA 2.359 58.114 55.803 -0.080 0.000 0.876 43 Q CB -0.945 27.774 28.738 -0.031 0.000 0.954 43 Q HN 0.409 nan 8.270 nan 0.000 0.413 44 A N 0.798 123.598 122.820 -0.033 0.000 2.015 44 A HA 0.027 4.346 4.320 -0.002 0.000 0.219 44 A C 2.391 179.995 177.584 0.033 0.000 1.163 44 A CA 1.126 53.167 52.037 0.006 0.000 0.646 44 A CB -0.508 18.507 19.000 0.026 0.000 0.806 44 A HN 0.344 nan 8.150 nan 0.000 0.448 45 L N -1.150 120.074 121.223 0.002 0.000 2.209 45 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 45 L C 2.492 179.335 176.870 -0.045 0.000 1.094 45 L CA 1.318 56.227 54.840 0.115 0.000 0.790 45 L CB -0.263 41.933 42.059 0.228 0.000 0.932 45 L HN 0.418 nan 8.230 nan 0.000 0.447 46 K N 0.714 120.772 120.400 -0.570 0.000 2.097 46 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 46 K C 1.752 178.260 176.600 -0.154 0.000 1.049 46 K CA 1.439 57.303 56.287 -0.704 0.000 0.933 46 K CB 0.141 32.191 32.500 -0.751 0.000 0.717 46 K HN 0.354 nan 8.250 nan 0.000 0.442 47 E N -0.741 119.408 120.200 -0.084 0.000 2.230 47 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 47 E C 1.664 178.252 176.600 -0.021 0.000 0.987 47 E CA 0.543 56.920 56.400 -0.037 0.000 0.841 47 E CB -0.031 29.648 29.700 -0.035 0.000 0.783 47 E HN 0.287 nan 8.360 nan 0.000 0.481 48 F N 0.256 120.139 119.950 -0.111 0.000 2.149 48 F HA -0.015 4.511 4.527 -0.001 0.000 0.294 48 F C 0.759 176.373 175.800 -0.310 0.000 1.095 48 F CA 0.843 58.706 58.000 -0.229 0.000 1.276 48 F CB 0.310 39.128 39.000 -0.302 0.000 1.023 48 F HN -0.162 nan 8.300 nan 0.000 0.480 49 F N 1.205 121.337 119.950 0.303 0.000 2.560 49 F HA 0.271 4.797 4.527 -0.001 0.000 0.338 49 F C 1.436 177.327 175.800 0.151 0.000 1.201 49 F CA -0.095 58.054 58.000 0.249 0.000 1.291 49 F CB -0.337 38.840 39.000 0.295 0.000 1.627 49 F HN -0.081 nan 8.300 nan 0.000 0.588 50 K N 0.324 120.814 120.400 0.150 0.000 2.103 50 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 50 K C 1.444 178.125 176.600 0.135 0.000 1.048 50 K CA 1.944 58.290 56.287 0.099 0.000 0.930 50 K CB -0.527 31.979 32.500 0.010 0.000 0.716 50 K HN 0.444 nan 8.250 nan 0.000 0.444 51 N N -0.712 118.077 118.700 0.148 0.000 2.282 51 N HA -0.041 4.698 4.740 -0.002 0.000 0.185 51 N C 1.255 176.853 175.510 0.148 0.000 1.099 51 N CA 1.547 54.672 53.050 0.125 0.000 0.878 51 N CB 1.063 39.606 38.487 0.094 0.000 0.993 51 N HN 0.698 nan 8.380 nan 0.000 0.481 52 T N -4.003 110.673 114.554 0.202 0.000 3.087 52 T HA 0.109 4.458 4.350 -0.002 0.000 0.283 52 T C 0.221 174.966 174.700 0.075 0.000 0.956 52 T CA -0.454 61.721 62.100 0.125 0.000 0.894 52 T CB -0.386 68.546 68.868 0.107 0.000 1.160 52 T HN 0.002 nan 8.240 nan 0.000 0.532 53 Y N 2.668 123.017 120.300 0.083 0.000 2.610 53 Y HA 0.395 4.944 4.550 -0.001 0.000 0.332 53 Y C 1.497 177.398 175.900 0.002 0.000 1.201 53 Y CA 1.193 59.314 58.100 0.034 0.000 1.465 53 Y CB 0.151 38.682 38.460 0.119 0.000 1.283 53 Y HN 0.480 nan 8.280 nan 0.000 0.563 54 G N 4.584 112.961 108.800 -0.706 0.000 2.143 54 G HA2 -0.283 3.677 3.960 -0.002 0.000 0.249 54 G HA3 -0.283 3.677 3.960 -0.002 0.000 0.249 54 G C -0.021 174.766 174.900 -0.189 0.000 0.981 54 G CA 0.088 44.928 45.100 -0.433 0.000 0.665 54 G HN 0.726 nan 8.290 nan 0.000 0.528 55 L N 1.770 122.879 121.223 -0.189 0.000 2.499 55 L HA 0.271 4.610 4.340 -0.002 0.000 0.281 55 L C -1.005 175.826 176.870 -0.066 0.000 1.234 55 L CA -1.154 53.635 54.840 -0.084 0.000 0.839 55 L CB 0.235 42.202 42.059 -0.153 0.000 1.104 55 L HN 0.089 nan 8.230 nan 0.000 0.500 56 P HA 0.185 nan 4.420 nan 0.000 0.282 56 P C -0.659 176.674 177.300 0.054 0.000 1.259 56 P CA -0.654 62.487 63.100 0.068 0.000 0.826 56 P CB 1.048 32.857 31.700 0.181 0.000 1.064 57 I N 2.207 122.743 120.570 -0.057 0.000 2.775 57 I HA 0.014 4.183 4.170 -0.002 0.000 0.290 57 I C 0.902 176.930 176.117 -0.148 0.000 1.203 57 I CA 0.505 61.724 61.300 -0.135 0.000 1.433 57 I CB -0.672 37.155 38.000 -0.287 0.000 1.354 57 I HN 0.226 nan 8.210 nan 0.000 0.579 58 I N 5.145 125.588 120.570 -0.211 0.000 2.433 58 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 58 I C 0.233 176.138 176.117 -0.353 0.000 1.001 58 I CA -0.252 60.816 61.300 -0.386 0.000 1.119 58 I CB 1.691 39.353 38.000 -0.562 0.000 1.289 58 I HN 0.501 nan 8.210 nan 0.000 0.438 59 S N 5.558 121.103 115.700 -0.258 0.000 2.568 59 S HA 0.688 5.157 4.470 -0.002 0.000 0.302 59 S C -0.551 174.040 174.600 -0.015 0.000 1.082 59 S CA -0.501 57.577 58.200 -0.203 0.000 1.009 59 S CB 1.799 64.959 63.200 -0.067 0.000 1.069 59 S HN 0.300 nan 8.310 nan 0.000 0.500 60 F N 1.046 120.980 119.950 -0.027 0.000 2.397 60 F HA 0.625 5.151 4.527 -0.002 0.000 0.331 60 F C 0.928 176.745 175.800 0.027 0.000 1.090 60 F CA -0.551 57.447 58.000 -0.003 0.000 1.065 60 F CB 1.952 40.962 39.000 0.016 0.000 1.184 60 F HN 0.386 nan 8.300 nan 0.000 0.499 61 T N 1.432 116.125 114.554 0.233 0.000 2.853 61 T HA 0.128 4.477 4.350 -0.002 0.000 0.311 61 T C -1.342 173.417 174.700 0.098 0.000 1.307 61 T CA -0.712 61.475 62.100 0.144 0.000 1.019 61 T CB 1.730 70.665 68.868 0.113 0.000 1.264 61 T HN 0.711 nan 8.240 nan 0.000 0.497 62 E N 0.680 120.927 120.200 0.079 0.000 2.360 62 E HA 0.515 4.864 4.350 -0.002 0.000 0.269 62 E C -0.096 176.532 176.600 0.047 0.000 1.022 62 E CA 0.141 56.575 56.400 0.057 0.000 0.887 62 E CB 0.233 29.965 29.700 0.052 0.000 0.990 62 E HN 0.963 nan 8.360 nan 0.000 0.426 63 G N 3.234 112.056 108.800 0.037 0.000 2.402 63 G HA2 0.023 3.982 3.960 -0.002 0.000 0.301 63 G HA3 0.023 3.982 3.960 -0.002 0.000 0.301 63 G C -1.437 173.480 174.900 0.027 0.000 1.615 63 G CA -0.954 44.166 45.100 0.033 0.000 0.889 63 G HN 0.546 nan 8.290 nan 0.000 0.647 64 E N 0.347 120.562 120.200 0.025 0.000 2.366 64 E HA 0.439 4.788 4.350 -0.002 0.000 0.266 64 E C -0.148 176.466 176.600 0.023 0.000 1.015 64 E CA 0.251 56.666 56.400 0.024 0.000 0.906 64 E CB 1.431 31.143 29.700 0.021 0.000 0.979 64 E HN 0.381 nan 8.360 nan 0.000 0.443 65 S N 2.124 117.838 115.700 0.023 0.000 2.543 65 S HA 0.250 4.719 4.470 -0.002 0.000 0.271 65 S C -1.029 173.586 174.600 0.024 0.000 1.148 65 S CA -0.692 57.520 58.200 0.020 0.000 0.914 65 S CB 1.788 64.993 63.200 0.008 0.000 1.096 65 S HN 0.353 nan 8.310 nan 0.000 0.471 66 S N 3.844 119.558 115.700 0.022 0.000 2.554 66 S HA 0.684 5.154 4.470 -0.002 0.000 0.278 66 S C -0.240 174.374 174.600 0.024 0.000 1.242 66 S CA -0.619 57.599 58.200 0.029 0.000 1.051 66 S CB 0.086 63.297 63.200 0.019 0.000 0.986 66 S HN 0.630 nan 8.310 nan 0.000 0.502 67 L N 3.220 124.474 121.223 0.052 0.000 2.431 67 L HA 0.405 4.745 4.340 -0.002 0.000 0.260 67 L C 1.207 178.078 176.870 0.002 0.000 1.098 67 L CA -0.548 54.319 54.840 0.045 0.000 0.800 67 L CB 1.076 43.211 42.059 0.126 0.000 1.210 67 L HN 0.631 nan 8.230 nan 0.000 0.465 68 S N -0.203 115.466 115.700 -0.051 0.000 2.575 68 S HA 0.267 4.736 4.470 -0.002 0.000 0.215 68 S C -0.356 173.898 174.600 -0.577 0.000 0.966 68 S CA 0.160 58.193 58.200 -0.278 0.000 0.911 68 S CB -0.063 62.936 63.200 -0.336 0.000 0.780 68 S HN 0.254 nan 8.310 nan 0.000 0.514 69 F N 0.332 120.279 119.950 -0.004 0.000 2.563 69 F HA 0.406 4.932 4.527 -0.002 0.000 0.316 69 F C 1.106 177.081 175.800 0.292 0.000 1.076 69 F CA -0.924 57.137 58.000 0.101 0.000 0.921 69 F CB 1.793 40.813 39.000 0.035 0.000 1.209 69 F HN -0.058 nan 8.300 nan 0.000 0.462 70 S N -0.465 115.476 115.700 0.403 0.000 2.539 70 S HA 0.320 4.789 4.470 -0.002 0.000 0.226 70 S C 0.356 175.082 174.600 0.210 0.000 1.054 70 S CA -0.220 58.146 58.200 0.277 0.000 0.910 70 S CB 0.131 63.407 63.200 0.128 0.000 0.818 70 S HN 0.492 nan 8.310 nan 0.000 0.490 71 K N 1.123 121.686 120.400 0.272 0.000 2.267 71 K HA 0.746 5.066 4.320 -0.002 0.000 0.236 71 K C -0.141 176.597 176.600 0.230 0.000 1.030 71 K CA -0.544 55.839 56.287 0.160 0.000 0.930 71 K CB 0.906 33.485 32.500 0.133 0.000 1.182 71 K HN 0.280 nan 8.250 nan 0.000 0.474 72 A N 1.215 124.102 122.820 0.111 0.000 2.531 72 A HA 0.134 4.453 4.320 -0.002 0.000 0.236 72 A C -0.046 177.616 177.584 0.130 0.000 1.062 72 A CA 0.003 52.106 52.037 0.111 0.000 0.760 72 A CB -0.259 18.760 19.000 0.033 0.000 0.995 72 A HN 0.526 nan 8.150 nan 0.000 0.501 73 L N 1.986 123.266 121.223 0.095 0.000 2.375 73 L HA 0.254 4.593 4.340 -0.002 0.000 0.271 73 L C -0.108 176.739 176.870 -0.039 0.000 1.107 73 L CA -0.503 54.279 54.840 -0.096 0.000 0.806 73 L CB 0.837 42.743 42.059 -0.255 0.000 1.146 73 L HN 0.661 nan 8.230 nan 0.000 0.447 74 N N 3.282 121.966 118.700 -0.026 0.000 2.511 74 N HA 0.498 5.237 4.740 -0.002 0.000 0.249 74 N C -0.976 174.580 175.510 0.076 0.000 0.971 74 N CA -0.174 52.929 53.050 0.089 0.000 0.938 74 N CB 1.218 39.796 38.487 0.152 0.000 1.131 74 N HN 0.369 nan 8.380 nan 0.000 0.505 75 I N 0.853 121.476 120.570 0.088 0.000 2.378 75 I HA 0.458 4.627 4.170 -0.002 0.000 0.291 75 I C 0.906 177.136 176.117 0.189 0.000 0.992 75 I CA -0.961 60.387 61.300 0.081 0.000 1.154 75 I CB 1.808 39.801 38.000 -0.012 0.000 1.315 75 I HN 0.365 nan 8.210 nan 0.000 0.448 76 G N 6.426 115.380 108.800 0.256 0.000 2.400 76 G HA2 0.694 4.653 3.960 -0.002 0.000 0.301 76 G HA3 0.694 4.653 3.960 -0.002 0.000 0.301 76 G C -1.083 174.011 174.900 0.325 0.000 1.154 76 G CA -0.373 44.957 45.100 0.383 0.000 0.852 76 G HN 0.573 nan 8.290 nan 0.000 0.511 77 I N 0.778 121.538 120.570 0.317 0.000 2.686 77 I HA 0.596 4.765 4.170 -0.002 0.000 0.295 77 I C -1.152 175.115 176.117 0.251 0.000 1.114 77 I CA -1.243 60.182 61.300 0.208 0.000 1.038 77 I CB 2.182 40.230 38.000 0.080 0.000 1.238 77 I HN 0.332 nan 8.210 nan 0.000 0.420 78 I N 7.286 127.946 120.570 0.150 0.000 2.498 78 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 78 I C -1.000 175.113 176.117 -0.007 0.000 1.032 78 I CA -0.677 60.691 61.300 0.113 0.000 1.073 78 I CB 1.970 40.025 38.000 0.091 0.000 1.251 78 I HN 0.332 nan 8.210 nan 0.000 0.426 79 L N 4.937 126.116 121.223 -0.074 0.000 2.265 79 L HA 0.466 4.805 4.340 -0.002 0.000 0.288 79 L C 0.160 177.033 176.870 0.004 0.000 1.058 79 L CA -0.061 54.627 54.840 -0.253 0.000 0.809 79 L CB 1.414 43.105 42.059 -0.613 0.000 1.179 79 L HN 0.575 nan 8.230 nan 0.000 0.429 80 S N 1.995 117.755 115.700 0.100 0.000 2.526 80 S HA 0.872 5.341 4.470 -0.002 0.000 0.293 80 S C 0.014 174.759 174.600 0.242 0.000 1.092 80 S CA 0.328 58.627 58.200 0.165 0.000 0.980 80 S CB 1.584 64.843 63.200 0.098 0.000 1.048 80 S HN 1.039 nan 8.310 nan 0.000 0.483 81 G N 2.508 111.427 108.800 0.198 0.000 2.642 81 G HA2 0.045 4.004 3.960 -0.002 0.000 0.231 81 G HA3 0.045 4.004 3.960 -0.002 0.000 0.231 81 G C 0.286 175.270 174.900 0.141 0.000 1.338 81 G CA -0.353 44.838 45.100 0.152 0.000 0.883 81 G HN 1.451 nan 8.290 nan 0.000 0.570 82 G N 1.286 110.115 108.800 0.048 0.000 2.441 82 G HA2 0.575 4.534 3.960 -0.002 0.000 0.243 82 G HA3 0.575 4.534 3.960 -0.002 0.000 0.243 82 G C -1.447 173.276 174.900 -0.295 0.000 1.281 82 G CA 0.246 45.312 45.100 -0.056 0.000 0.854 82 G HN 0.684 nan 8.290 nan 0.000 0.560 83 P HA 0.352 nan 4.420 nan 0.000 0.269 83 P C -0.517 176.353 177.300 -0.716 0.000 1.215 83 P CA -0.043 62.193 63.100 -1.441 0.000 0.780 83 P CB 1.372 32.453 31.700 -1.032 0.000 0.898 84 A N 3.111 125.591 122.820 -0.567 0.000 2.449 84 A HA 0.644 4.963 4.320 -0.002 0.000 0.302 84 A C -2.797 174.882 177.584 0.159 0.000 1.048 84 A CA -2.065 49.912 52.037 -0.100 0.000 0.708 84 A CB 0.876 19.821 19.000 -0.092 0.000 1.274 84 A HN 0.269 nan 8.150 nan 0.000 0.410 85 P HA 0.288 nan 4.420 nan 0.000 0.260 85 P C 1.035 178.526 177.300 0.317 0.000 1.185 85 P CA 2.142 65.349 63.100 0.178 0.000 0.763 85 P CB 0.618 32.402 31.700 0.140 0.000 0.776 86 G N 2.833 111.768 108.800 0.226 0.000 2.421 86 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.188 86 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.188 86 G C 1.322 176.175 174.900 -0.079 0.000 1.001 86 G CA 0.091 45.232 45.100 0.069 0.000 0.693 86 G HN 0.636 nan 8.290 nan 0.000 0.479 87 G N 0.135 109.067 108.800 0.220 0.000 2.469 87 G HA2 -0.204 3.756 3.960 -0.002 0.000 0.220 87 G HA3 -0.204 3.756 3.960 -0.002 0.000 0.220 87 G C 1.183 176.085 174.900 0.003 0.000 1.136 87 G CA 1.743 46.925 45.100 0.136 0.000 0.759 87 G HN 0.685 nan 8.290 nan 0.000 0.562 88 H N -0.383 118.739 119.070 0.088 0.000 2.457 88 H HA 0.006 4.562 4.556 -0.002 0.000 0.294 88 H C 2.473 177.833 175.328 0.054 0.000 1.064 88 H CA 0.760 56.841 56.048 0.056 0.000 1.330 88 H CB 0.209 30.059 29.762 0.147 0.000 1.395 88 H HN 0.290 nan 8.280 nan 0.000 0.541 89 N N -0.152 118.645 118.700 0.162 0.000 2.300 89 N HA -0.093 4.646 4.740 -0.002 0.000 0.179 89 N C 1.812 177.347 175.510 0.042 0.000 1.016 89 N CA 0.412 53.559 53.050 0.161 0.000 0.876 89 N CB 0.018 38.610 38.487 0.175 0.000 0.979 89 N HN 0.070 nan 8.380 nan 0.000 0.432 90 V N 1.092 120.932 119.914 -0.123 0.000 2.332 90 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 90 V C 2.044 178.089 176.094 -0.083 0.000 1.055 90 V CA 1.339 63.538 62.300 -0.169 0.000 1.038 90 V CB -0.448 31.237 31.823 -0.230 0.000 0.651 90 V HN 0.295 nan 8.190 nan 0.000 0.450 91 I N 0.961 121.513 120.570 -0.030 0.000 2.252 91 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 91 I C 2.686 178.828 176.117 0.042 0.000 1.102 91 I CA 1.790 63.085 61.300 -0.007 0.000 1.385 91 I CB -0.462 37.525 38.000 -0.021 0.000 1.064 91 I HN 0.494 nan 8.210 nan 0.000 0.414 92 S N 0.792 116.549 115.700 0.095 0.000 2.402 92 S HA -0.074 4.395 4.470 -0.002 0.000 0.229 92 S C 2.140 176.824 174.600 0.140 0.000 1.021 92 S CA 0.937 59.255 58.200 0.196 0.000 0.974 92 S CB -1.072 62.305 63.200 0.294 0.000 0.800 92 S HN 0.468 nan 8.310 nan 0.000 0.484 93 G N 1.737 110.434 108.800 -0.172 0.000 2.421 93 G HA2 -0.122 3.838 3.960 -0.002 0.000 0.216 93 G HA3 -0.122 3.838 3.960 -0.002 0.000 0.216 93 G C 1.446 176.208 174.900 -0.231 0.000 1.171 93 G CA 1.040 45.748 45.100 -0.655 0.000 0.775 93 G HN 0.463 nan 8.290 nan 0.000 0.543 94 V N 0.545 120.380 119.914 -0.131 0.000 2.255 94 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 94 V C 2.340 178.403 176.094 -0.053 0.000 1.051 94 V CA 2.081 64.316 62.300 -0.107 0.000 1.018 94 V CB -0.772 31.017 31.823 -0.057 0.000 0.641 94 V HN 0.352 nan 8.190 nan 0.000 0.445 95 F N 1.615 121.506 119.950 -0.098 0.000 2.065 95 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 95 F C 2.287 178.069 175.800 -0.029 0.000 1.112 95 F CA 2.350 60.313 58.000 -0.062 0.000 1.212 95 F CB -0.542 38.439 39.000 -0.032 0.000 0.975 95 F HN 0.230 nan 8.300 nan 0.000 0.476 96 D N 0.368 120.831 120.400 0.105 0.000 2.123 96 D HA -0.181 4.458 4.640 -0.002 0.000 0.196 96 D C 2.364 178.630 176.300 -0.056 0.000 0.992 96 D CA 1.534 55.586 54.000 0.085 0.000 0.833 96 D CB -0.788 40.248 40.800 0.394 0.000 0.954 96 D HN 0.412 nan 8.370 nan 0.000 0.455 97 A N 1.289 123.947 122.820 -0.269 0.000 1.877 97 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 97 A C 2.366 179.874 177.584 -0.127 0.000 1.186 97 A CA 1.499 53.232 52.037 -0.508 0.000 0.620 97 A CB -0.853 17.571 19.000 -0.960 0.000 0.822 97 A HN 0.412 nan 8.150 nan 0.000 0.443 98 I N -3.443 117.019 120.570 -0.179 0.000 2.315 98 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 98 I C 1.888 177.983 176.117 -0.037 0.000 1.117 98 I CA 1.668 62.922 61.300 -0.077 0.000 1.404 98 I CB -0.424 37.487 38.000 -0.149 0.000 1.071 98 I HN -0.036 nan 8.210 nan 0.000 0.419 99 K N 1.716 121.987 120.400 -0.215 0.000 2.097 99 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 99 K C 2.091 178.633 176.600 -0.098 0.000 1.050 99 K CA 1.428 57.578 56.287 -0.228 0.000 0.938 99 K CB -0.369 31.890 32.500 -0.401 0.000 0.718 99 K HN 0.284 nan 8.250 nan 0.000 0.442 100 K N 0.731 121.113 120.400 -0.030 0.000 2.097 100 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 100 K C 1.934 178.536 176.600 0.002 0.000 1.049 100 K CA 0.912 57.177 56.287 -0.036 0.000 0.933 100 K CB -0.449 32.015 32.500 -0.060 0.000 0.717 100 K HN 0.048 nan 8.250 nan 0.000 0.442 101 F N 0.543 120.525 119.950 0.054 0.000 2.113 101 F HA 0.034 4.560 4.527 -0.001 0.000 0.297 101 F C 0.140 175.944 175.800 0.007 0.000 1.103 101 F CA 1.184 59.248 58.000 0.108 0.000 1.248 101 F CB 0.208 39.298 39.000 0.150 0.000 0.999 101 F HN 0.045 nan 8.300 nan 0.000 0.475 102 N N -0.308 118.245 118.700 -0.246 0.000 2.697 102 N HA 0.146 4.885 4.740 -0.002 0.000 0.271 102 N C -2.432 172.985 175.510 -0.156 0.000 1.149 102 N CA -1.414 51.436 53.050 -0.334 0.000 0.939 102 N CB 1.463 39.661 38.487 -0.482 0.000 1.534 102 N HN -0.141 nan 8.380 nan 0.000 0.556 103 P HA -0.084 nan 4.420 nan 0.000 0.222 103 P C 0.264 177.504 177.300 -0.100 0.000 1.142 103 P CA 0.984 64.012 63.100 -0.121 0.000 0.788 103 P CB 0.441 32.084 31.700 -0.095 0.000 0.767 104 N N -0.625 118.025 118.700 -0.084 0.000 2.398 104 N HA 0.029 4.768 4.740 -0.002 0.000 0.188 104 N C 0.386 175.870 175.510 -0.042 0.000 1.122 104 N CA 0.250 53.269 53.050 -0.052 0.000 0.866 104 N CB -0.163 38.303 38.487 -0.035 0.000 0.970 104 N HN 0.093 nan 8.380 nan 0.000 0.462 105 S N 1.068 116.734 115.700 -0.057 0.000 2.568 105 S HA 0.399 4.868 4.470 -0.002 0.000 0.282 105 S C 0.770 175.315 174.600 -0.091 0.000 1.338 105 S CA -0.097 58.075 58.200 -0.046 0.000 1.045 105 S CB 0.812 63.994 63.200 -0.031 0.000 0.873 105 S HN 0.464 nan 8.310 nan 0.000 0.516 106 K N 0.984 121.333 120.400 -0.086 0.000 2.422 106 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 106 K C -1.367 175.072 176.600 -0.269 0.000 0.933 106 K CA -0.812 55.357 56.287 -0.195 0.000 0.798 106 K CB 1.327 33.700 32.500 -0.212 0.000 1.238 106 K HN 0.483 nan 8.250 nan 0.000 0.428 107 L N 2.403 123.411 121.223 -0.358 0.000 2.305 107 L HA 0.790 5.129 4.340 -0.002 0.000 0.284 107 L C -1.582 174.965 176.870 -0.538 0.000 1.013 107 L CA -0.985 53.698 54.840 -0.263 0.000 0.819 107 L CB 0.600 42.655 42.059 -0.006 0.000 1.227 107 L HN 0.640 nan 8.230 nan 0.000 0.417 108 F N 3.268 123.161 119.950 -0.096 0.000 2.427 108 F HA 0.671 5.198 4.527 -0.001 0.000 0.346 108 F C 1.049 176.677 175.800 -0.287 0.000 1.120 108 F CA -0.578 57.285 58.000 -0.229 0.000 1.033 108 F CB 1.848 40.639 39.000 -0.349 0.000 1.126 108 F HN 0.604 nan 8.300 nan 0.000 0.462 109 G N 3.417 112.143 108.800 -0.123 0.000 2.319 109 G HA2 0.506 4.465 3.960 -0.002 0.000 0.308 109 G HA3 0.506 4.465 3.960 -0.002 0.000 0.308 109 G C -1.073 173.731 174.900 -0.160 0.000 1.117 109 G CA -0.362 44.678 45.100 -0.101 0.000 0.903 109 G HN 0.390 nan 8.290 nan 0.000 0.436 110 F N 1.130 121.120 119.950 0.065 0.000 2.399 110 F HA 0.322 4.848 4.527 -0.001 0.000 0.342 110 F C 1.167 176.992 175.800 0.042 0.000 1.106 110 F CA -0.172 57.864 58.000 0.059 0.000 1.196 110 F CB 1.387 40.423 39.000 0.060 0.000 1.163 110 F HN 0.150 nan 8.300 nan 0.000 0.547 111 K N 1.147 121.677 120.400 0.217 0.000 2.205 111 K HA 0.439 4.758 4.320 -0.002 0.000 0.279 111 K C 0.680 177.363 176.600 0.139 0.000 1.027 111 K CA 0.120 56.490 56.287 0.138 0.000 0.932 111 K CB 1.110 33.672 32.500 0.103 0.000 1.032 111 K HN 0.916 nan 8.250 nan 0.000 0.466 112 G N 1.650 110.523 108.800 0.122 0.000 2.198 112 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.257 112 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.257 112 G C 0.514 175.481 174.900 0.113 0.000 1.042 112 G CA 0.309 45.478 45.100 0.115 0.000 0.791 112 G HN 1.220 nan 8.290 nan 0.000 0.502 113 G N -1.423 107.449 108.800 0.120 0.000 2.615 113 G HA2 0.077 4.036 3.960 -0.002 0.000 0.218 113 G HA3 0.077 4.036 3.960 -0.002 0.000 0.218 113 G C -0.925 174.017 174.900 0.070 0.000 1.339 113 G CA 0.246 45.408 45.100 0.103 0.000 0.884 113 G HN 0.619 nan 8.290 nan 0.000 0.559 114 P HA -0.001 nan 4.420 nan 0.000 0.221 114 P C 2.188 179.460 177.300 -0.046 0.000 1.145 114 P CA 1.154 64.239 63.100 -0.025 0.000 0.795 114 P CB 0.043 31.729 31.700 -0.024 0.000 0.775 115 L N -0.033 121.183 121.223 -0.012 0.000 2.046 115 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 115 L C 2.272 179.158 176.870 0.027 0.000 1.077 115 L CA 2.310 57.144 54.840 -0.009 0.000 0.747 115 L CB -1.675 40.391 42.059 0.013 0.000 0.896 115 L HN -0.027 nan 8.230 nan 0.000 0.432 116 G N -0.309 108.535 108.800 0.073 0.000 2.469 116 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.220 116 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.220 116 G C 1.599 176.585 174.900 0.143 0.000 1.136 116 G CA 1.154 46.348 45.100 0.156 0.000 0.759 116 G HN 0.449 nan 8.290 nan 0.000 0.562 117 L N 0.416 121.572 121.223 -0.112 0.000 2.027 117 L HA 0.112 4.451 4.340 -0.002 0.000 0.206 117 L C 2.700 179.493 176.870 -0.129 0.000 1.074 117 L CA 1.369 55.941 54.840 -0.447 0.000 0.745 117 L CB -0.410 41.287 42.059 -0.604 0.000 0.898 117 L HN 0.224 nan 8.230 nan 0.000 0.433 118 L N -0.835 120.353 121.223 -0.057 0.000 2.083 118 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 118 L C 1.972 178.879 176.870 0.062 0.000 1.083 118 L CA 1.377 56.222 54.840 0.008 0.000 0.752 118 L CB -0.499 41.550 42.059 -0.017 0.000 0.899 118 L HN 0.363 nan 8.230 nan 0.000 0.433 119 E N -0.375 119.868 120.200 0.072 0.000 2.474 119 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 119 E C -0.035 176.649 176.600 0.139 0.000 1.039 119 E CA -0.188 56.269 56.400 0.096 0.000 0.881 119 E CB 0.167 29.913 29.700 0.078 0.000 0.970 119 E HN 0.371 nan 8.360 nan 0.000 0.486 120 N N 1.929 120.740 118.700 0.185 0.000 2.738 120 N HA -0.182 4.557 4.740 -0.002 0.000 0.249 120 N C -1.192 174.447 175.510 0.215 0.000 1.047 120 N CA 0.102 53.302 53.050 0.250 0.000 0.707 120 N CB -0.355 38.255 38.487 0.204 0.000 0.937 120 N HN 0.055 nan 8.380 nan 0.000 0.545 121 D N 1.199 121.744 120.400 0.242 0.000 2.454 121 D HA 0.306 4.945 4.640 -0.002 0.000 0.225 121 D C -0.456 175.939 176.300 0.157 0.000 1.081 121 D CA -0.138 53.960 54.000 0.162 0.000 0.864 121 D CB 0.583 41.463 40.800 0.132 0.000 1.040 121 D HN 0.485 nan 8.370 nan 0.000 0.517 122 K N 1.994 122.423 120.400 0.049 0.000 2.409 122 K HA 0.784 5.103 4.320 -0.002 0.000 0.252 122 K C -0.587 175.995 176.600 -0.031 0.000 1.036 122 K CA -1.063 55.175 56.287 -0.081 0.000 0.871 122 K CB 1.579 33.864 32.500 -0.357 0.000 1.374 122 K HN 0.287 nan 8.250 nan 0.000 0.459 123 I N -3.031 117.518 120.570 -0.036 0.000 2.802 123 I HA 0.432 4.601 4.170 -0.002 0.000 0.298 123 I C -1.014 175.122 176.117 0.033 0.000 1.176 123 I CA -1.044 60.264 61.300 0.012 0.000 1.025 123 I CB 2.314 40.305 38.000 -0.015 0.000 1.243 123 I HN 0.785 nan 8.210 nan 0.000 0.424 124 E N 4.384 124.612 120.200 0.046 0.000 2.344 124 E HA 0.298 4.647 4.350 -0.002 0.000 0.270 124 E C -1.135 175.355 176.600 -0.184 0.000 1.021 124 E CA -0.516 55.796 56.400 -0.146 0.000 0.887 124 E CB 0.947 30.560 29.700 -0.145 0.000 0.997 124 E HN 0.552 nan 8.360 nan 0.000 0.429 125 L N 5.757 126.827 121.223 -0.254 0.000 2.282 125 L HA 0.204 4.543 4.340 -0.002 0.000 0.287 125 L C 0.625 177.337 176.870 -0.263 0.000 1.075 125 L CA -0.507 54.191 54.840 -0.236 0.000 0.839 125 L CB 0.291 42.217 42.059 -0.222 0.000 1.219 125 L HN 0.606 nan 8.230 nan 0.000 0.434 126 T N -2.358 112.047 114.554 -0.249 0.000 2.923 126 T HA 0.181 4.530 4.350 -0.002 0.000 0.281 126 T C 0.907 175.375 174.700 -0.387 0.000 0.995 126 T CA -0.717 61.269 62.100 -0.191 0.000 0.985 126 T CB 2.070 70.887 68.868 -0.085 0.000 1.114 126 T HN 0.595 nan 8.240 nan 0.000 0.548 127 E N 0.196 120.284 120.200 -0.187 0.000 2.077 127 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 127 E C 2.124 178.623 176.600 -0.167 0.000 0.989 127 E CA 1.626 57.907 56.400 -0.199 0.000 0.800 127 E CB -0.199 29.606 29.700 0.174 0.000 0.746 127 E HN 0.773 nan 8.360 nan 0.000 0.452 128 S N 0.316 115.962 115.700 -0.090 0.000 2.377 128 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 128 S C 2.073 176.635 174.600 -0.063 0.000 1.030 128 S CA 0.733 58.900 58.200 -0.055 0.000 0.970 128 S CB -0.450 62.734 63.200 -0.027 0.000 0.830 128 S HN 0.291 nan 8.310 nan 0.000 0.473 129 L N 1.674 122.850 121.223 -0.079 0.000 1.989 129 L HA 0.038 4.377 4.340 -0.002 0.000 0.211 129 L C 2.384 179.258 176.870 0.006 0.000 1.071 129 L CA 1.785 56.613 54.840 -0.021 0.000 0.749 129 L CB -0.562 41.457 42.059 -0.067 0.000 0.890 129 L HN 0.357 nan 8.230 nan 0.000 0.431 130 I N -0.433 120.026 120.570 -0.185 0.000 2.286 130 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 130 I C 2.170 178.254 176.117 -0.056 0.000 1.115 130 I CA 0.942 62.124 61.300 -0.196 0.000 1.392 130 I CB -0.559 37.120 38.000 -0.534 0.000 1.065 130 I HN 0.401 nan 8.210 nan 0.000 0.418 131 N N 0.880 119.539 118.700 -0.068 0.000 2.060 131 N HA -0.206 4.533 4.740 -0.002 0.000 0.195 131 N C 2.017 177.527 175.510 0.000 0.000 1.028 131 N CA 2.130 55.175 53.050 -0.010 0.000 0.861 131 N CB -0.398 38.080 38.487 -0.015 0.000 1.029 131 N HN 0.416 nan 8.380 nan 0.000 0.428 132 S N -1.091 114.594 115.700 -0.025 0.000 2.515 132 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 132 S C 1.436 175.878 174.600 -0.262 0.000 0.987 132 S CA 0.535 58.651 58.200 -0.139 0.000 0.936 132 S CB -0.427 62.648 63.200 -0.210 0.000 0.766 132 S HN 0.375 nan 8.310 nan 0.000 0.528 133 Y N 1.354 121.591 120.300 -0.105 0.000 2.458 133 Y HA 0.395 4.944 4.550 -0.001 0.000 0.256 133 Y C 0.917 176.815 175.900 -0.003 0.000 1.159 133 Y CA -0.857 57.157 58.100 -0.142 0.000 1.261 133 Y CB 0.031 38.238 38.460 -0.421 0.000 1.119 133 Y HN 0.064 nan 8.280 nan 0.000 0.524 134 R N 2.392 122.978 120.500 0.144 0.000 2.473 134 R HA -0.061 4.278 4.340 -0.002 0.000 0.315 134 R C 0.117 176.531 176.300 0.190 0.000 0.972 134 R CA 0.622 56.822 56.100 0.167 0.000 1.047 134 R CB -0.202 30.172 30.300 0.123 0.000 0.932 134 R HN 0.385 nan 8.270 nan 0.000 0.411 135 N N -0.802 118.039 118.700 0.234 0.000 2.925 135 N HA -0.160 4.579 4.740 -0.002 0.000 0.244 135 N C -0.171 175.518 175.510 0.297 0.000 1.000 135 N CA 1.747 54.946 53.050 0.247 0.000 0.895 135 N CB -1.394 37.219 38.487 0.211 0.000 1.119 135 N HN 0.773 nan 8.380 nan 0.000 0.569 136 T N -2.452 112.261 114.554 0.266 0.000 2.918 136 T HA 0.662 5.011 4.350 -0.002 0.000 0.283 136 T C 1.073 175.809 174.700 0.059 0.000 1.001 136 T CA -0.047 62.111 62.100 0.098 0.000 1.041 136 T CB 2.254 71.187 68.868 0.109 0.000 1.028 136 T HN 0.234 nan 8.240 nan 0.000 0.511 137 G N -0.857 107.781 108.800 -0.271 0.000 2.588 137 G HA2 0.596 4.555 3.960 -0.002 0.000 0.281 137 G HA3 0.596 4.555 3.960 -0.002 0.000 0.281 137 G C 0.464 175.319 174.900 -0.076 0.000 1.236 137 G CA -0.304 44.709 45.100 -0.146 0.000 0.969 137 G HN 1.761 nan 8.290 nan 0.000 0.504 138 G N -2.028 106.702 108.800 -0.116 0.000 2.662 138 G HA2 -0.091 3.869 3.960 -0.002 0.000 0.686 138 G HA3 -0.091 3.869 3.960 -0.002 0.000 0.686 138 G C -0.054 174.799 174.900 -0.079 0.000 1.271 138 G CA -0.362 44.711 45.100 -0.046 0.000 0.816 138 G HN 0.728 nan 8.290 nan 0.000 0.608 139 F N 0.575 120.469 119.950 -0.092 0.000 2.639 139 F HA 0.146 4.672 4.527 -0.002 0.000 0.300 139 F C 1.956 177.889 175.800 0.223 0.000 1.109 139 F CA 0.097 58.098 58.000 0.002 0.000 1.335 139 F CB 0.469 39.492 39.000 0.039 0.000 1.014 139 F HN 0.621 nan 8.300 nan 0.000 0.537 140 D N 0.813 121.526 120.400 0.521 0.000 2.349 140 D HA -0.118 4.521 4.640 -0.002 0.000 0.224 140 D C 1.946 178.356 176.300 0.183 0.000 1.029 140 D CA 0.287 54.486 54.000 0.332 0.000 0.879 140 D CB -0.056 40.931 40.800 0.312 0.000 0.906 140 D HN 0.429 nan 8.370 nan 0.000 0.528 141 I N 1.150 121.691 120.570 -0.048 0.000 2.286 141 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 141 I C 1.717 177.697 176.117 -0.228 0.000 1.115 141 I CA 1.291 62.209 61.300 -0.637 0.000 1.392 141 I CB 0.319 37.607 38.000 -1.187 0.000 1.065 141 I HN 0.057 nan 8.210 nan 0.000 0.418 142 V N -4.381 115.497 119.914 -0.059 0.000 3.392 142 V HA 0.424 4.543 4.120 -0.002 0.000 0.285 142 V C 0.513 176.652 176.094 0.075 0.000 1.582 142 V CA 0.024 62.324 62.300 -0.000 0.000 1.034 142 V CB -0.444 31.373 31.823 -0.010 0.000 0.846 142 V HN 0.325 nan 8.190 nan 0.000 0.431 143 S N 0.838 116.616 115.700 0.130 0.000 3.662 143 S HA 0.019 4.488 4.470 -0.002 0.000 0.787 143 S C 0.113 174.827 174.600 0.190 0.000 1.315 143 S CA 0.477 58.784 58.200 0.178 0.000 1.186 143 S CB -1.117 62.166 63.200 0.138 0.000 0.500 143 S HN 2.027 nan 8.310 nan 0.000 0.528 144 S N -0.096 115.744 115.700 0.233 0.000 2.811 144 S HA 1.022 5.492 4.470 -0.002 0.000 0.311 144 S C 0.072 174.779 174.600 0.179 0.000 1.152 144 S CA -0.096 58.250 58.200 0.243 0.000 0.864 144 S CB 1.962 65.431 63.200 0.449 0.000 1.226 144 S HN 2.247 nan 8.310 nan 0.000 0.541 145 G N -0.707 108.192 108.800 0.165 0.000 2.441 145 G HA2 0.520 4.480 3.960 -0.002 0.000 0.294 145 G HA3 0.520 4.480 3.960 -0.002 0.000 0.294 145 G C -1.198 173.779 174.900 0.129 0.000 1.393 145 G CA -0.938 44.239 45.100 0.128 0.000 0.796 145 G HN 0.597 nan 8.290 nan 0.000 0.494 146 R N -0.409 120.160 120.500 0.115 0.000 2.577 146 R HA 0.252 4.591 4.340 -0.002 0.000 0.344 146 R C 0.233 176.589 176.300 0.093 0.000 1.037 146 R CA -0.257 55.933 56.100 0.151 0.000 1.102 146 R CB 0.888 31.289 30.300 0.168 0.000 1.313 146 R HN 0.447 nan 8.270 nan 0.000 0.561 147 T N 2.332 116.902 114.554 0.026 0.000 2.866 147 T HA -0.079 4.270 4.350 -0.002 0.000 0.293 147 T C 0.138 174.759 174.700 -0.132 0.000 1.005 147 T CA 0.903 62.956 62.100 -0.078 0.000 1.162 147 T CB 0.559 69.373 68.868 -0.090 0.000 0.968 147 T HN 0.113 nan 8.240 nan 0.000 0.530 148 K N 3.718 123.934 120.400 -0.307 0.000 2.156 148 K HA 0.409 4.728 4.320 -0.002 0.000 0.271 148 K C -0.563 175.843 176.600 -0.322 0.000 0.995 148 K CA -0.630 55.462 56.287 -0.324 0.000 0.890 148 K CB 0.572 32.742 32.500 -0.551 0.000 1.073 148 K HN 0.537 nan 8.250 nan 0.000 0.454 149 I N 5.102 125.570 120.570 -0.170 0.000 2.337 149 I HA 0.116 4.285 4.170 -0.002 0.000 0.285 149 I C 0.678 176.771 176.117 -0.041 0.000 1.041 149 I CA 0.012 61.176 61.300 -0.226 0.000 1.199 149 I CB 1.003 38.939 38.000 -0.106 0.000 1.370 149 I HN 0.841 nan 8.210 nan 0.000 0.470 150 E N 3.039 123.253 120.200 0.024 0.000 2.633 150 E HA 0.087 4.436 4.350 -0.002 0.000 0.222 150 E C 0.181 176.734 176.600 -0.078 0.000 0.899 150 E CA -0.217 56.231 56.400 0.081 0.000 1.292 150 E CB 0.700 30.477 29.700 0.129 0.000 1.257 150 E HN 0.509 nan 8.360 nan 0.000 0.626 151 T N -2.783 111.514 114.554 -0.428 0.000 2.940 151 T HA 0.544 4.894 4.350 -0.002 0.000 0.288 151 T C 1.203 175.571 174.700 -0.554 0.000 1.033 151 T CA 0.073 61.914 62.100 -0.431 0.000 1.033 151 T CB 1.732 70.274 68.868 -0.544 0.000 1.079 151 T HN 0.057 nan 8.240 nan 0.000 0.496 152 E N 0.664 120.796 120.200 -0.114 0.000 2.187 152 E HA -0.219 4.131 4.350 -0.002 0.000 0.199 152 E C 1.771 178.291 176.600 -0.133 0.000 1.004 152 E CA 2.142 58.551 56.400 0.015 0.000 0.813 152 E CB -1.013 28.733 29.700 0.076 0.000 0.736 152 E HN 0.918 nan 8.360 nan 0.000 0.468 153 E N -0.385 119.664 120.200 -0.252 0.000 2.031 153 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 153 E C 1.934 178.419 176.600 -0.191 0.000 0.994 153 E CA 1.741 58.011 56.400 -0.217 0.000 0.800 153 E CB -0.432 29.100 29.700 -0.280 0.000 0.752 153 E HN 0.878 nan 8.360 nan 0.000 0.447 154 H N -1.661 117.227 119.070 -0.304 0.000 2.321 154 H HA -0.192 4.364 4.556 -0.001 0.000 0.295 154 H C 1.973 177.121 175.328 -0.301 0.000 1.102 154 H CA 1.705 57.544 56.048 -0.347 0.000 1.266 154 H CB -0.257 29.186 29.762 -0.532 0.000 1.363 154 H HN 0.314 nan 8.280 nan 0.000 0.492 155 Y N 0.640 120.853 120.300 -0.146 0.000 2.242 155 Y HA -0.177 4.372 4.550 -0.002 0.000 0.291 155 Y C 2.436 178.247 175.900 -0.148 0.000 1.137 155 Y CA 0.180 58.022 58.100 -0.431 0.000 1.181 155 Y CB -0.004 37.668 38.460 -1.314 0.000 0.989 155 Y HN 0.250 nan 8.280 nan 0.000 0.527 156 N N 0.723 119.488 118.700 0.108 0.000 2.084 156 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 156 N C 1.546 177.204 175.510 0.247 0.000 1.030 156 N CA 1.393 54.594 53.050 0.251 0.000 0.849 156 N CB -0.299 38.290 38.487 0.170 0.000 1.012 156 N HN 0.417 nan 8.380 nan 0.000 0.423 157 K N 1.081 121.576 120.400 0.158 0.000 2.063 157 K HA -0.032 4.287 4.320 -0.002 0.000 0.208 157 K C 2.178 178.919 176.600 0.236 0.000 1.048 157 K CA 1.260 57.654 56.287 0.180 0.000 0.928 157 K CB -0.142 32.418 32.500 0.100 0.000 0.713 157 K HN 0.118 nan 8.250 nan 0.000 0.442 158 A N 1.703 124.645 122.820 0.205 0.000 1.858 158 A HA -0.177 4.143 4.320 -0.002 0.000 0.216 158 A C 2.172 179.952 177.584 0.327 0.000 1.190 158 A CA 1.288 53.461 52.037 0.227 0.000 0.617 158 A CB -0.672 18.472 19.000 0.241 0.000 0.827 158 A HN 0.239 nan 8.150 nan 0.000 0.443 159 L N -1.365 120.127 121.223 0.448 0.000 1.990 159 L HA -0.172 4.167 4.340 -0.002 0.000 0.213 159 L C 2.258 179.242 176.870 0.191 0.000 1.072 159 L CA 2.641 57.679 54.840 0.330 0.000 0.755 159 L CB -0.842 41.484 42.059 0.444 0.000 0.889 159 L HN 0.449 nan 8.230 nan 0.000 0.432 160 F N -0.631 119.391 119.950 0.119 0.000 2.065 160 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 160 F C 2.202 178.037 175.800 0.059 0.000 1.112 160 F CA 2.243 60.287 58.000 0.073 0.000 1.212 160 F CB -0.647 38.396 39.000 0.072 0.000 0.975 160 F HN -0.066 nan 8.300 nan 0.000 0.476 161 V N 0.496 120.478 119.914 0.112 0.000 2.515 161 V HA -0.268 3.851 4.120 -0.002 0.000 0.250 161 V C 2.689 178.772 176.094 -0.017 0.000 1.058 161 V CA 1.585 63.900 62.300 0.024 0.000 1.064 161 V CB -1.504 30.408 31.823 0.149 0.000 0.675 161 V HN 0.528 nan 8.190 nan 0.000 0.461 162 A N -0.235 122.590 122.820 0.009 0.000 1.873 162 A HA -0.222 4.097 4.320 -0.002 0.000 0.215 162 A C 2.312 179.842 177.584 -0.090 0.000 1.186 162 A CA 1.897 53.937 52.037 0.004 0.000 0.616 162 A CB -0.399 18.594 19.000 -0.012 0.000 0.823 162 A HN 0.509 nan 8.150 nan 0.000 0.442 163 K N -0.630 119.675 120.400 -0.159 0.000 2.057 163 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 163 K C 2.349 178.802 176.600 -0.245 0.000 1.049 163 K CA 1.496 57.669 56.287 -0.189 0.000 0.931 163 K CB -0.247 32.148 32.500 -0.175 0.000 0.714 163 K HN 0.599 nan 8.250 nan 0.000 0.440 164 E N 1.536 121.498 120.200 -0.397 0.000 2.204 164 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 164 E C 1.348 177.806 176.600 -0.237 0.000 0.990 164 E CA 1.412 57.586 56.400 -0.377 0.000 0.821 164 E CB -0.562 28.818 29.700 -0.534 0.000 0.750 164 E HN 0.340 nan 8.360 nan 0.000 0.477 165 N N 0.216 118.791 118.700 -0.209 0.000 2.270 165 N HA 0.022 4.761 4.740 -0.002 0.000 0.198 165 N C -0.471 174.920 175.510 -0.197 0.000 1.117 165 N CA 0.493 53.384 53.050 -0.264 0.000 0.845 165 N CB 0.231 38.537 38.487 -0.301 0.000 0.980 165 N HN 0.547 nan 8.380 nan 0.000 0.486 166 N N 0.666 119.292 118.700 -0.122 0.000 2.740 166 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 166 N C -1.016 174.484 175.510 -0.017 0.000 1.062 166 N CA 0.075 53.089 53.050 -0.060 0.000 0.704 166 N CB -1.255 37.209 38.487 -0.039 0.000 0.968 166 N HN 0.257 nan 8.380 nan 0.000 0.547 167 L N 0.296 121.512 121.223 -0.011 0.000 2.305 167 L HA 0.203 4.542 4.340 -0.002 0.000 0.281 167 L C 1.259 178.144 176.870 0.025 0.000 1.085 167 L CA -0.351 54.513 54.840 0.039 0.000 0.813 167 L CB 0.897 43.012 42.059 0.093 0.000 1.157 167 L HN 0.183 nan 8.230 nan 0.000 0.436 168 N N 1.443 120.151 118.700 0.014 0.000 2.376 168 N HA 0.176 4.915 4.740 -0.002 0.000 0.177 168 N C -0.045 175.488 175.510 0.039 0.000 1.024 168 N CA 0.452 53.512 53.050 0.018 0.000 0.893 168 N CB 0.354 38.748 38.487 -0.156 0.000 0.980 168 N HN 0.698 nan 8.380 nan 0.000 0.439 169 A N -0.045 122.797 122.820 0.036 0.000 2.604 169 A HA 0.634 4.953 4.320 -0.002 0.000 0.295 169 A C -1.730 175.929 177.584 0.125 0.000 1.067 169 A CA -0.633 51.451 52.037 0.079 0.000 0.683 169 A CB 1.032 20.044 19.000 0.019 0.000 1.281 169 A HN 0.020 nan 8.150 nan 0.000 0.407 170 I N 1.850 122.521 120.570 0.168 0.000 2.436 170 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 170 I C -0.837 175.357 176.117 0.128 0.000 1.010 170 I CA -0.366 61.041 61.300 0.179 0.000 1.098 170 I CB 1.728 39.854 38.000 0.209 0.000 1.266 170 I HN 0.490 nan 8.210 nan 0.000 0.434 171 I N 7.037 127.671 120.570 0.107 0.000 2.321 171 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 171 I C -0.309 175.848 176.117 0.068 0.000 0.998 171 I CA -0.409 60.932 61.300 0.069 0.000 1.227 171 I CB 1.278 39.300 38.000 0.037 0.000 1.368 171 I HN 0.368 nan 8.210 nan 0.000 0.466 172 I N 7.476 128.078 120.570 0.053 0.000 2.362 172 I HA 0.392 4.562 4.170 -0.002 0.000 0.289 172 I C -0.327 175.813 176.117 0.038 0.000 0.994 172 I CA -0.465 60.861 61.300 0.044 0.000 1.158 172 I CB 1.522 39.545 38.000 0.038 0.000 1.315 172 I HN 0.392 nan 8.210 nan 0.000 0.451 173 I N 5.996 126.584 120.570 0.030 0.000 2.328 173 I HA 0.687 4.856 4.170 -0.002 0.000 0.287 173 I C 0.515 176.666 176.117 0.057 0.000 1.012 173 I CA -0.033 61.302 61.300 0.058 0.000 1.195 173 I CB 1.358 39.384 38.000 0.042 0.000 1.350 173 I HN 0.750 nan 8.210 nan 0.000 0.464 174 G N 3.478 112.302 108.800 0.041 0.000 2.430 174 G HA2 0.548 4.507 3.960 -0.002 0.000 0.300 174 G HA3 0.548 4.507 3.960 -0.002 0.000 0.300 174 G C -0.713 174.163 174.900 -0.040 0.000 1.330 174 G CA -0.194 44.920 45.100 0.025 0.000 0.813 174 G HN 0.680 nan 8.290 nan 0.000 0.487 175 G N -1.077 107.691 108.800 -0.053 0.000 2.630 175 G HA2 0.446 4.405 3.960 -0.002 0.000 0.223 175 G HA3 0.446 4.405 3.960 -0.002 0.000 0.223 175 G C 0.999 175.847 174.900 -0.087 0.000 1.434 175 G CA 0.949 46.001 45.100 -0.079 0.000 1.057 175 G HN 0.744 nan 8.290 nan 0.000 0.570 176 D N -0.027 120.316 120.400 -0.095 0.000 2.123 176 D HA -0.151 4.489 4.640 -0.002 0.000 0.196 176 D C 1.183 177.394 176.300 -0.148 0.000 0.992 176 D CA 1.483 55.422 54.000 -0.102 0.000 0.833 176 D CB -0.378 40.369 40.800 -0.088 0.000 0.954 176 D HN 0.242 nan 8.370 nan 0.000 0.455 177 D N 0.929 121.183 120.400 -0.244 0.000 2.084 177 D HA -0.099 4.540 4.640 -0.002 0.000 0.194 177 D C 2.376 178.494 176.300 -0.304 0.000 0.990 177 D CA 1.247 54.953 54.000 -0.491 0.000 0.826 177 D CB -0.368 39.837 40.800 -0.992 0.000 0.971 177 D HN 0.177 nan 8.370 nan 0.000 0.453 178 S N 0.980 116.581 115.700 -0.165 0.000 2.370 178 S HA -0.123 4.346 4.470 -0.002 0.000 0.226 178 S C 1.618 176.209 174.600 -0.015 0.000 1.033 178 S CA 0.832 59.011 58.200 -0.035 0.000 1.011 178 S CB -0.184 63.017 63.200 0.002 0.000 0.852 178 S HN 0.259 nan 8.310 nan 0.000 0.457 179 N N 0.645 119.323 118.700 -0.037 0.000 2.457 179 N HA 0.030 4.769 4.740 -0.002 0.000 0.180 179 N C 1.483 176.979 175.510 -0.023 0.000 1.050 179 N CA 0.732 53.766 53.050 -0.027 0.000 0.906 179 N CB -0.295 38.168 38.487 -0.041 0.000 0.968 179 N HN 0.360 nan 8.380 nan 0.000 0.445 180 T N 1.539 116.079 114.554 -0.023 0.000 2.737 180 T HA -0.063 4.286 4.350 -0.002 0.000 0.265 180 T C 1.608 176.359 174.700 0.084 0.000 1.038 180 T CA 0.854 62.967 62.100 0.023 0.000 1.144 180 T CB -0.141 68.737 68.868 0.015 0.000 0.866 180 T HN 0.230 nan 8.240 nan 0.000 0.434 181 N N 1.793 120.549 118.700 0.094 0.000 2.037 181 N HA -0.150 4.590 4.740 -0.002 0.000 0.196 181 N C 2.123 177.679 175.510 0.078 0.000 1.034 181 N CA 1.712 54.831 53.050 0.114 0.000 0.861 181 N CB -0.816 37.729 38.487 0.097 0.000 1.039 181 N HN 0.455 nan 8.380 nan 0.000 0.427 182 A N 0.820 123.664 122.820 0.041 0.000 1.858 182 A HA 0.000 4.319 4.320 -0.002 0.000 0.216 182 A C 2.407 180.001 177.584 0.018 0.000 1.190 182 A CA 2.348 54.396 52.037 0.019 0.000 0.617 182 A CB -1.030 17.977 19.000 0.011 0.000 0.827 182 A HN 0.366 nan 8.150 nan 0.000 0.443 183 A N -0.213 122.621 122.820 0.024 0.000 1.902 183 A HA -0.072 4.248 4.320 -0.002 0.000 0.217 183 A C 2.145 179.864 177.584 0.225 0.000 1.181 183 A CA 1.544 53.596 52.037 0.024 0.000 0.623 183 A CB -0.623 18.310 19.000 -0.112 0.000 0.818 183 A HN 0.502 nan 8.150 nan 0.000 0.443 184 I N -0.955 119.779 120.570 0.275 0.000 2.226 184 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 184 I C 2.417 178.541 176.117 0.013 0.000 1.100 184 I CA 1.077 62.537 61.300 0.266 0.000 1.374 184 I CB -0.249 37.883 38.000 0.220 0.000 1.057 184 I HN 0.353 nan 8.210 nan 0.000 0.413 185 L N 1.133 122.325 121.223 -0.053 0.000 2.056 185 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 185 L C 2.574 179.174 176.870 -0.450 0.000 1.078 185 L CA 2.043 56.702 54.840 -0.301 0.000 0.749 185 L CB -0.801 41.102 42.059 -0.260 0.000 0.901 185 L HN 0.181 nan 8.230 nan 0.000 0.433 186 A N -0.786 121.929 122.820 -0.175 0.000 1.902 186 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 186 A C 2.241 179.859 177.584 0.055 0.000 1.181 186 A CA 1.755 53.771 52.037 -0.034 0.000 0.623 186 A CB -0.708 18.325 19.000 0.054 0.000 0.818 186 A HN 0.527 nan 8.150 nan 0.000 0.443 187 E N -0.931 119.336 120.200 0.113 0.000 2.058 187 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 187 E C 1.801 178.442 176.600 0.068 0.000 0.997 187 E CA 1.880 58.375 56.400 0.160 0.000 0.801 187 E CB -0.617 29.255 29.700 0.287 0.000 0.746 187 E HN 0.652 nan 8.360 nan 0.000 0.450 188 Y N 0.067 120.265 120.300 -0.170 0.000 2.128 188 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 188 Y C 1.954 177.906 175.900 0.087 0.000 1.154 188 Y CA 2.157 60.152 58.100 -0.174 0.000 1.149 188 Y CB -0.546 37.660 38.460 -0.423 0.000 0.976 188 Y HN 0.129 nan 8.280 nan 0.000 0.505 189 F N 0.202 120.179 119.950 0.045 0.000 2.069 189 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 189 F C 2.622 178.387 175.800 -0.058 0.000 1.113 189 F CA 1.424 59.415 58.000 -0.015 0.000 1.214 189 F CB -0.353 38.697 39.000 0.083 0.000 0.978 189 F HN -0.033 nan 8.300 nan 0.000 0.474 190 K N 1.030 121.546 120.400 0.192 0.000 2.148 190 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 190 K C 2.072 178.692 176.600 0.034 0.000 1.050 190 K CA 1.001 57.353 56.287 0.109 0.000 0.942 190 K CB -0.077 32.494 32.500 0.118 0.000 0.724 190 K HN 0.081 nan 8.250 nan 0.000 0.446 191 K N 0.504 120.899 120.400 -0.009 0.000 2.057 191 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 191 K C 0.868 177.406 176.600 -0.104 0.000 1.049 191 K CA 1.355 57.602 56.287 -0.066 0.000 0.931 191 K CB 0.073 32.506 32.500 -0.112 0.000 0.714 191 K HN 0.164 nan 8.250 nan 0.000 0.440 192 N N 0.085 118.688 118.700 -0.162 0.000 2.295 192 N HA 0.034 4.773 4.740 -0.002 0.000 0.221 192 N C 0.099 175.558 175.510 -0.085 0.000 1.129 192 N CA 0.724 53.676 53.050 -0.162 0.000 0.836 192 N CB 1.024 39.335 38.487 -0.294 0.000 1.040 192 N HN 0.444 nan 8.380 nan 0.000 0.494 193 G N 1.375 110.149 108.800 -0.045 0.000 2.233 193 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.270 193 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.270 193 G C -0.089 174.795 174.900 -0.028 0.000 1.011 193 G CA 0.235 45.320 45.100 -0.024 0.000 0.762 193 G HN 0.274 nan 8.290 nan 0.000 0.511 194 E N -0.079 120.102 120.200 -0.033 0.000 2.313 194 E HA 0.162 4.511 4.350 -0.002 0.000 0.276 194 E C 0.682 177.255 176.600 -0.045 0.000 1.031 194 E CA -0.469 55.885 56.400 -0.077 0.000 0.857 194 E CB 0.369 29.959 29.700 -0.183 0.000 1.040 194 E HN 0.520 nan 8.360 nan 0.000 0.408 195 N N 2.206 120.875 118.700 -0.052 0.000 2.484 195 N HA 0.149 4.889 4.740 -0.002 0.000 0.245 195 N C -0.377 175.136 175.510 0.006 0.000 1.184 195 N CA -0.045 53.003 53.050 -0.003 0.000 0.884 195 N CB 0.127 38.616 38.487 0.004 0.000 1.182 195 N HN 0.255 nan 8.380 nan 0.000 0.493 196 I N 1.238 121.768 120.570 -0.066 0.000 2.330 196 I HA 0.129 4.298 4.170 -0.002 0.000 0.289 196 I C 0.054 176.281 176.117 0.182 0.000 1.001 196 I CA -0.601 60.661 61.300 -0.063 0.000 1.193 196 I CB 1.216 38.932 38.000 -0.474 0.000 1.345 196 I HN 0.037 nan 8.210 nan 0.000 0.461 197 Q N 4.522 124.438 119.800 0.193 0.000 2.259 197 Q HA 0.523 4.862 4.340 -0.002 0.000 0.246 197 Q C -0.998 175.148 176.000 0.244 0.000 0.920 197 Q CA -0.470 55.465 55.803 0.220 0.000 0.895 197 Q CB 2.405 31.242 28.738 0.165 0.000 1.220 197 Q HN 0.424 nan 8.270 nan 0.000 0.439 198 V N 3.878 123.923 119.914 0.219 0.000 2.443 198 V HA 0.401 4.520 4.120 -0.002 0.000 0.293 198 V C -0.716 175.449 176.094 0.118 0.000 1.021 198 V CA -0.680 61.720 62.300 0.167 0.000 0.848 198 V CB 1.350 33.249 31.823 0.127 0.000 0.998 198 V HN 0.637 nan 8.190 nan 0.000 0.424 199 I N 3.630 124.256 120.570 0.093 0.000 2.474 199 I HA 0.671 4.840 4.170 -0.002 0.000 0.294 199 I C 0.712 176.861 176.117 0.053 0.000 1.005 199 I CA -0.072 61.273 61.300 0.075 0.000 1.113 199 I CB 1.923 39.955 38.000 0.053 0.000 1.289 199 I HN 0.693 nan 8.210 nan 0.000 0.436 200 G N 4.566 113.391 108.800 0.042 0.000 2.441 200 G HA2 0.640 4.599 3.960 -0.002 0.000 0.334 200 G HA3 0.640 4.599 3.960 -0.002 0.000 0.334 200 G C -1.129 173.790 174.900 0.030 0.000 1.161 200 G CA -0.360 44.757 45.100 0.029 0.000 0.935 200 G HN 0.325 nan 8.290 nan 0.000 0.488 201 V N 1.830 121.770 119.914 0.043 0.000 2.656 201 V HA 0.448 4.567 4.120 -0.002 0.000 0.307 201 V C -2.145 174.001 176.094 0.086 0.000 1.051 201 V CA -1.626 60.717 62.300 0.071 0.000 0.893 201 V CB 2.697 34.584 31.823 0.108 0.000 0.999 201 V HN 0.692 nan 8.190 nan 0.000 0.426 202 P HA 0.183 nan 4.420 nan 0.000 0.268 202 P C -0.822 176.420 177.300 -0.096 0.000 1.541 202 P CA -0.223 62.892 63.100 0.025 0.000 1.093 202 P CB 0.572 32.309 31.700 0.063 0.000 1.551 203 K N 2.852 123.070 120.400 -0.303 0.000 2.235 203 K HA 0.588 4.907 4.320 -0.002 0.000 0.266 203 K C -1.059 175.279 176.600 -0.435 0.000 0.980 203 K CA -0.241 55.524 56.287 -0.869 0.000 0.849 203 K CB 1.250 33.310 32.500 -0.734 0.000 1.098 203 K HN 0.383 nan 8.250 nan 0.000 0.445 204 T N 3.350 117.667 114.554 -0.394 0.000 3.402 204 T HA 0.131 4.480 4.350 -0.002 0.000 0.413 204 T C 0.978 175.654 174.700 -0.040 0.000 1.695 204 T CA -0.511 61.487 62.100 -0.170 0.000 1.127 204 T CB 0.182 68.994 68.868 -0.094 0.000 1.562 204 T HN 0.569 nan 8.240 nan 0.000 0.470 205 I N 0.767 121.352 120.570 0.025 0.000 2.614 205 I HA 0.118 4.288 4.170 -0.002 0.000 0.258 205 I C 1.331 177.619 176.117 0.284 0.000 1.189 205 I CA 1.111 62.508 61.300 0.161 0.000 1.462 205 I CB -0.131 37.931 38.000 0.103 0.000 1.092 205 I HN 0.452 nan 8.210 nan 0.000 0.442 206 D N 2.440 122.939 120.400 0.164 0.000 2.264 206 D HA -0.028 4.611 4.640 -0.002 0.000 0.208 206 D C 1.712 178.092 176.300 0.132 0.000 0.966 206 D CA 1.341 55.452 54.000 0.185 0.000 0.864 206 D CB -0.034 40.834 40.800 0.113 0.000 0.933 206 D HN 0.556 nan 8.370 nan 0.000 0.499 207 A N 1.927 124.716 122.820 -0.053 0.000 2.832 207 A HA -0.225 4.094 4.320 -0.002 0.000 0.280 207 A C 0.843 178.198 177.584 -0.381 0.000 1.464 207 A CA 1.343 53.128 52.037 -0.420 0.000 0.804 207 A CB -1.920 16.361 19.000 -1.197 0.000 1.020 207 A HN 0.397 nan 8.150 nan 0.000 0.563 208 D N -1.548 118.806 120.400 -0.077 0.000 2.342 208 D HA 0.362 5.001 4.640 -0.002 0.000 0.221 208 D C 0.206 176.483 176.300 -0.039 0.000 1.101 208 D CA -0.008 54.007 54.000 0.026 0.000 0.837 208 D CB 0.034 40.902 40.800 0.114 0.000 0.938 208 D HN 0.610 nan 8.370 nan 0.000 0.508 209 L N 1.755 122.922 121.223 -0.093 0.000 2.356 209 L HA 0.459 4.798 4.340 -0.002 0.000 0.264 209 L C -0.783 176.036 176.870 -0.086 0.000 1.029 209 L CA -0.260 54.535 54.840 -0.076 0.000 0.897 209 L CB -0.038 41.978 42.059 -0.071 0.000 1.256 209 L HN 0.225 nan 8.230 nan 0.000 0.444 210 R N 2.416 122.867 120.500 -0.082 0.000 2.828 210 R HA 0.596 4.935 4.340 -0.002 0.000 0.280 210 R C -1.726 174.535 176.300 -0.066 0.000 1.020 210 R CA -0.774 55.277 56.100 -0.082 0.000 0.855 210 R CB 0.939 31.155 30.300 -0.140 0.000 1.278 210 R HN 0.460 nan 8.270 nan 0.000 0.495 211 N N -0.362 118.304 118.700 -0.056 0.000 3.526 211 N HA 0.122 4.862 4.740 -0.002 0.000 0.328 211 N C -0.696 174.764 175.510 -0.083 0.000 1.601 211 N CA -0.500 52.520 53.050 -0.051 0.000 0.834 211 N CB -0.038 38.438 38.487 -0.018 0.000 1.983 211 N HN 0.537 nan 8.380 nan 0.000 0.579 212 D N -0.860 119.459 120.400 -0.135 0.000 2.310 212 D HA -0.058 4.581 4.640 -0.002 0.000 0.212 212 D C 0.937 177.027 176.300 -0.349 0.000 0.965 212 D CA 1.236 55.081 54.000 -0.258 0.000 0.879 212 D CB -0.056 40.541 40.800 -0.339 0.000 0.921 212 D HN 0.441 nan 8.370 nan 0.000 0.510 213 H N -0.724 118.318 119.070 -0.047 0.000 2.506 213 H HA 0.238 4.793 4.556 -0.002 0.000 0.289 213 H C 0.782 176.080 175.328 -0.051 0.000 1.009 213 H CA 0.076 56.095 56.048 -0.048 0.000 1.303 213 H CB 1.237 30.970 29.762 -0.049 0.000 1.453 213 H HN 0.079 nan 8.280 nan 0.000 0.526 214 I N 2.682 123.288 120.570 0.060 0.000 2.281 214 I HA 0.030 4.200 4.170 -0.002 0.000 0.293 214 I C 0.733 176.831 176.117 -0.032 0.000 1.085 214 I CA 0.154 61.468 61.300 0.023 0.000 1.257 214 I CB 1.016 39.031 38.000 0.024 0.000 1.430 214 I HN 0.129 nan 8.210 nan 0.000 0.489 215 E N 4.340 124.506 120.200 -0.057 0.000 2.216 215 E HA 0.067 4.417 4.350 -0.002 0.000 0.192 215 E C -0.039 176.487 176.600 -0.123 0.000 0.988 215 E CA 0.756 57.096 56.400 -0.100 0.000 0.834 215 E CB 0.548 30.176 29.700 -0.120 0.000 0.772 215 E HN 0.488 nan 8.360 nan 0.000 0.479 216 I N -0.749 119.769 120.570 -0.087 0.000 2.842 216 I HA 0.030 4.200 4.170 -0.002 0.000 0.296 216 I C -1.318 174.854 176.117 0.092 0.000 1.538 216 I CA -0.669 60.580 61.300 -0.085 0.000 0.994 216 I CB 1.880 39.850 38.000 -0.050 0.000 1.372 216 I HN -0.104 nan 8.210 nan 0.000 0.478 217 S N 4.674 120.410 115.700 0.060 0.000 2.646 217 S HA 0.705 5.174 4.470 -0.002 0.000 0.276 217 S C -0.176 174.637 174.600 0.355 0.000 1.222 217 S CA -0.608 57.686 58.200 0.155 0.000 1.014 217 S CB 0.849 64.028 63.200 -0.035 0.000 0.991 217 S HN 0.604 nan 8.310 nan 0.000 0.533 218 F N 0.063 120.193 119.950 0.301 0.000 2.389 218 F HA 0.696 5.222 4.527 -0.002 0.000 0.337 218 F C 1.250 177.204 175.800 0.257 0.000 1.112 218 F CA 0.056 58.253 58.000 0.327 0.000 1.192 218 F CB 0.160 39.217 39.000 0.096 0.000 1.185 218 F HN 0.979 nan 8.300 nan 0.000 0.552 219 G N 3.129 112.263 108.800 0.557 0.000 2.345 219 G HA2 -0.381 3.579 3.960 -0.002 0.000 0.218 219 G HA3 -0.381 3.579 3.960 -0.002 0.000 0.218 219 G C 0.693 175.733 174.900 0.233 0.000 1.058 219 G CA 0.251 45.553 45.100 0.337 0.000 0.632 219 G HN 0.876 nan 8.290 nan 0.000 0.508 220 F N 2.438 122.456 119.950 0.113 0.000 2.087 220 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 220 F C 2.198 178.026 175.800 0.047 0.000 1.100 220 F CA 2.787 60.823 58.000 0.060 0.000 1.226 220 F CB -0.236 38.797 39.000 0.055 0.000 0.983 220 F HN 0.319 nan 8.300 nan 0.000 0.479 221 D N -0.396 120.076 120.400 0.120 0.000 2.106 221 D HA -0.198 4.442 4.640 -0.002 0.000 0.191 221 D C 2.136 178.367 176.300 -0.116 0.000 0.997 221 D CA 2.039 56.012 54.000 -0.044 0.000 0.834 221 D CB -0.120 40.811 40.800 0.218 0.000 0.956 221 D HN 0.402 nan 8.370 nan 0.000 0.448 222 S N 0.416 116.122 115.700 0.010 0.000 2.356 222 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 222 S C 2.189 176.661 174.600 -0.213 0.000 1.032 222 S CA 1.345 59.520 58.200 -0.042 0.000 1.005 222 S CB -0.345 62.895 63.200 0.066 0.000 0.867 222 S HN 0.491 nan 8.310 nan 0.000 0.449 223 A N 1.686 124.332 122.820 -0.291 0.000 1.898 223 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 223 A C 2.463 179.539 177.584 -0.846 0.000 1.181 223 A CA 2.074 53.749 52.037 -0.604 0.000 0.620 223 A CB -1.449 17.272 19.000 -0.465 0.000 0.819 223 A HN 0.636 nan 8.150 nan 0.000 0.442 224 T N -1.813 112.398 114.554 -0.572 0.000 2.867 224 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 224 T C 1.800 176.312 174.700 -0.313 0.000 1.057 224 T CA 1.627 63.475 62.100 -0.420 0.000 1.136 224 T CB -0.295 68.231 68.868 -0.570 0.000 0.874 224 T HN 0.497 nan 8.240 nan 0.000 0.466 225 K N 0.758 120.971 120.400 -0.313 0.000 2.026 225 K HA 0.086 4.405 4.320 -0.002 0.000 0.208 225 K C 2.265 178.735 176.600 -0.216 0.000 1.048 225 K CA 1.608 57.759 56.287 -0.227 0.000 0.929 225 K CB -0.386 31.997 32.500 -0.195 0.000 0.713 225 K HN 0.411 nan 8.250 nan 0.000 0.439 226 I N -0.048 120.354 120.570 -0.279 0.000 2.179 226 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 226 I C 2.024 178.024 176.117 -0.195 0.000 1.088 226 I CA 1.493 62.643 61.300 -0.251 0.000 1.357 226 I CB -0.499 37.327 38.000 -0.290 0.000 1.051 226 I HN 0.208 nan 8.210 nan 0.000 0.409 227 Y N 0.684 120.862 120.300 -0.203 0.000 2.128 227 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 227 Y C 2.993 178.781 175.900 -0.187 0.000 1.154 227 Y CA 0.937 58.916 58.100 -0.202 0.000 1.149 227 Y CB -0.437 37.979 38.460 -0.073 0.000 0.976 227 Y HN 0.123 nan 8.280 nan 0.000 0.505 228 S N -0.279 115.417 115.700 -0.006 0.000 2.382 228 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 228 S C 1.841 176.383 174.600 -0.096 0.000 1.027 228 S CA 1.246 59.414 58.200 -0.054 0.000 0.991 228 S CB -0.285 62.862 63.200 -0.088 0.000 0.823 228 S HN 0.463 nan 8.310 nan 0.000 0.469 229 E N 1.184 121.309 120.200 -0.126 0.000 2.051 229 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 229 E C 1.997 178.497 176.600 -0.166 0.000 0.991 229 E CA 1.009 57.330 56.400 -0.132 0.000 0.799 229 E CB -0.188 29.428 29.700 -0.139 0.000 0.748 229 E HN 0.435 nan 8.360 nan 0.000 0.449 230 L N 0.643 121.711 121.223 -0.257 0.000 2.012 230 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 230 L C 2.665 179.402 176.870 -0.221 0.000 1.073 230 L CA 1.065 55.682 54.840 -0.372 0.000 0.748 230 L CB -0.463 41.056 42.059 -0.899 0.000 0.891 230 L HN 0.237 nan 8.230 nan 0.000 0.431 231 I N -0.066 120.435 120.570 -0.114 0.000 2.226 231 I HA -0.193 3.977 4.170 -0.002 0.000 0.245 231 I C 2.680 178.739 176.117 -0.097 0.000 1.100 231 I CA 1.307 62.586 61.300 -0.036 0.000 1.374 231 I CB -0.890 37.127 38.000 0.028 0.000 1.057 231 I HN 0.281 nan 8.210 nan 0.000 0.413 232 G N 1.226 109.977 108.800 -0.081 0.000 2.476 232 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 232 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 232 G C 1.420 176.314 174.900 -0.010 0.000 1.164 232 G CA 0.956 46.049 45.100 -0.012 0.000 0.768 232 G HN 0.317 nan 8.290 nan 0.000 0.560 233 N N 0.526 119.162 118.700 -0.107 0.000 2.166 233 N HA -0.026 4.713 4.740 -0.002 0.000 0.186 233 N C 2.290 177.666 175.510 -0.223 0.000 1.019 233 N CA 0.664 53.615 53.050 -0.165 0.000 0.856 233 N CB -0.382 38.000 38.487 -0.174 0.000 0.993 233 N HN 0.325 nan 8.380 nan 0.000 0.426 234 L N 0.161 121.218 121.223 -0.278 0.000 2.046 234 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 234 L C 2.376 179.025 176.870 -0.367 0.000 1.077 234 L CA 0.824 55.395 54.840 -0.449 0.000 0.747 234 L CB -0.569 41.127 42.059 -0.605 0.000 0.896 234 L HN 0.193 nan 8.230 nan 0.000 0.432 235 C N -0.409 118.691 119.300 -0.333 0.000 2.413 235 C HA -0.204 4.255 4.460 -0.002 0.000 0.276 235 C C 2.994 177.766 174.990 -0.363 0.000 1.236 235 C CA 0.989 59.673 59.018 -0.556 0.000 1.735 235 C CB -0.994 26.326 27.740 -0.701 0.000 2.031 235 C HN 0.463 nan 8.230 nan 0.000 0.474 236 R N 0.621 121.022 120.500 -0.165 0.000 2.148 236 R HA -0.108 4.231 4.340 -0.002 0.000 0.223 236 R C 1.665 177.818 176.300 -0.245 0.000 1.088 236 R CA 1.632 57.570 56.100 -0.271 0.000 0.985 236 R CB -0.340 29.555 30.300 -0.676 0.000 0.880 236 R HN 0.606 nan 8.270 nan 0.000 0.451 237 D N -0.498 119.773 120.400 -0.215 0.000 2.149 237 D HA -0.042 4.597 4.640 -0.002 0.000 0.201 237 D C 1.705 177.943 176.300 -0.104 0.000 0.972 237 D CA 1.153 55.066 54.000 -0.146 0.000 0.835 237 D CB 0.121 40.842 40.800 -0.132 0.000 0.966 237 D HN 0.328 nan 8.370 nan 0.000 0.476 238 A N 0.426 123.176 122.820 -0.116 0.000 1.877 238 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 238 A C 2.158 179.379 177.584 -0.605 0.000 1.186 238 A CA 1.284 53.221 52.037 -0.166 0.000 0.620 238 A CB -0.556 18.431 19.000 -0.022 0.000 0.822 238 A HN 0.223 nan 8.150 nan 0.000 0.443 239 M N 0.237 119.556 119.600 -0.467 0.000 2.106 239 M HA -0.146 4.333 4.480 -0.002 0.000 0.259 239 M C 2.348 178.443 176.300 -0.341 0.000 1.068 239 M CA 1.918 56.969 55.300 -0.416 0.000 1.100 239 M CB -1.517 31.075 32.600 -0.015 0.000 1.351 239 M HN 0.458 nan 8.290 nan 0.000 0.404 240 S N 0.070 115.629 115.700 -0.236 0.000 2.368 240 S HA -0.095 4.374 4.470 -0.002 0.000 0.224 240 S C 1.882 176.395 174.600 -0.144 0.000 1.029 240 S CA 1.955 60.060 58.200 -0.157 0.000 0.988 240 S CB -0.379 62.747 63.200 -0.123 0.000 0.838 240 S HN 0.700 nan 8.310 nan 0.000 0.462 241 T N -1.521 112.944 114.554 -0.149 0.000 3.037 241 T HA 0.209 4.558 4.350 -0.002 0.000 0.251 241 T C 0.356 174.962 174.700 -0.156 0.000 1.079 241 T CA -0.043 62.002 62.100 -0.091 0.000 1.067 241 T CB -0.076 68.815 68.868 0.038 0.000 0.948 241 T HN 0.106 nan 8.240 nan 0.000 0.496 242 K N 1.587 121.772 120.400 -0.358 0.000 3.071 242 K HA -0.197 4.122 4.320 -0.002 0.000 0.265 242 K C 0.641 177.252 176.600 0.018 0.000 1.060 242 K CA 1.495 57.590 56.287 -0.320 0.000 0.767 242 K CB -2.029 30.442 32.500 -0.049 0.000 1.241 242 K HN 0.825 nan 8.250 nan 0.000 0.486 243 K N -2.216 118.141 120.400 -0.072 0.000 2.590 243 K HA 0.097 4.416 4.320 -0.002 0.000 0.218 243 K C 0.007 176.449 176.600 -0.263 0.000 1.536 243 K CA -0.374 55.814 56.287 -0.165 0.000 1.013 243 K CB 0.561 32.833 32.500 -0.379 0.000 1.265 243 K HN 0.046 nan 8.250 nan 0.000 0.603 244 Y N 0.594 120.899 120.300 0.009 0.000 2.342 244 Y HA 0.371 4.920 4.550 -0.002 0.000 0.334 244 Y C -0.766 175.034 175.900 -0.166 0.000 1.067 244 Y CA -1.027 56.996 58.100 -0.127 0.000 1.128 244 Y CB 1.012 39.273 38.460 -0.332 0.000 1.200 244 Y HN -0.028 nan 8.280 nan 0.000 0.464 245 W N 4.245 125.535 121.300 -0.017 0.000 2.308 245 W HA 0.296 4.955 4.660 -0.002 0.000 0.311 245 W C -0.302 176.163 176.519 -0.091 0.000 1.088 245 W CA -0.388 56.945 57.345 -0.021 0.000 1.309 245 W CB 0.355 29.863 29.460 0.080 0.000 1.229 245 W HN 0.405 nan 8.180 nan 0.000 0.427 246 H N 3.851 123.030 119.070 0.182 0.000 2.562 246 H HA 0.220 4.775 4.556 -0.002 0.000 0.314 246 H C -0.895 174.484 175.328 0.084 0.000 1.079 246 H CA -0.340 55.846 56.048 0.229 0.000 1.349 246 H CB 0.834 30.693 29.762 0.162 0.000 1.432 246 H HN 0.161 nan 8.280 nan 0.000 0.479 247 F N 2.356 122.523 119.950 0.362 0.000 2.375 247 F HA 0.203 4.729 4.527 -0.002 0.000 0.361 247 F C 0.125 176.044 175.800 0.198 0.000 1.117 247 F CA -0.709 57.441 58.000 0.250 0.000 1.037 247 F CB 1.214 40.328 39.000 0.191 0.000 1.192 247 F HN 0.143 nan 8.300 nan 0.000 0.452 248 V N 4.229 124.286 119.914 0.238 0.000 2.328 248 V HA 0.285 4.405 4.120 -0.002 0.000 0.278 248 V C 0.035 176.180 176.094 0.084 0.000 1.021 248 V CA -1.121 61.238 62.300 0.098 0.000 0.838 248 V CB 1.336 33.170 31.823 0.020 0.000 0.999 248 V HN 0.586 nan 8.190 nan 0.000 0.447 249 K N 5.181 125.641 120.400 0.100 0.000 2.234 249 K HA 0.631 4.950 4.320 -0.002 0.000 0.282 249 K C -1.087 175.647 176.600 0.224 0.000 1.039 249 K CA -0.475 55.892 56.287 0.134 0.000 0.928 249 K CB 0.832 33.359 32.500 0.045 0.000 1.039 249 K HN 0.588 nan 8.250 nan 0.000 0.470 250 L N 4.796 126.101 121.223 0.135 0.000 2.334 250 L HA 0.417 4.756 4.340 -0.002 0.000 0.276 250 L C 0.411 177.367 176.870 0.144 0.000 1.014 250 L CA -1.055 53.801 54.840 0.027 0.000 0.815 250 L CB 1.789 43.812 42.059 -0.060 0.000 1.268 250 L HN 0.684 nan 8.230 nan 0.000 0.428 251 M N 1.420 121.062 119.600 0.070 0.000 2.228 251 M HA 0.234 4.713 4.480 -0.002 0.000 0.303 251 M C 0.587 176.955 176.300 0.114 0.000 1.099 251 M CA 0.989 56.364 55.300 0.125 0.000 1.171 251 M CB 0.395 33.005 32.600 0.017 0.000 1.412 251 M HN 0.820 nan 8.290 nan 0.000 0.447 252 G N 1.701 110.565 108.800 0.107 0.000 2.328 252 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.244 252 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.244 252 G C 0.114 175.060 174.900 0.076 0.000 1.317 252 G CA -0.378 44.779 45.100 0.095 0.000 1.261 252 G HN 0.862 nan 8.290 nan 0.000 0.648 253 R N 0.099 120.647 120.500 0.081 0.000 2.073 253 R HA -0.015 4.324 4.340 -0.002 0.000 0.234 253 R C 1.751 178.131 176.300 0.133 0.000 1.134 253 R CA 2.139 58.294 56.100 0.090 0.000 0.952 253 R CB -0.004 30.337 30.300 0.069 0.000 0.850 253 R HN 0.424 nan 8.270 nan 0.000 0.433 254 S N -1.554 114.225 115.700 0.132 0.000 2.666 254 S HA 0.445 4.914 4.470 -0.002 0.000 0.239 254 S C -0.487 174.250 174.600 0.228 0.000 1.031 254 S CA -0.082 58.258 58.200 0.235 0.000 1.015 254 S CB 1.722 64.996 63.200 0.123 0.000 0.981 254 S HN 0.460 nan 8.310 nan 0.000 0.547 255 A N 0.366 123.188 122.820 0.002 0.000 2.608 255 A HA 0.708 5.027 4.320 -0.002 0.000 0.292 255 A C -0.284 177.144 177.584 -0.259 0.000 1.066 255 A CA -0.525 51.394 52.037 -0.198 0.000 0.676 255 A CB 0.543 19.451 19.000 -0.152 0.000 1.277 255 A HN -0.014 nan 8.150 nan 0.000 0.413 256 S N 0.439 115.898 115.700 -0.402 0.000 2.575 256 S HA 0.124 4.593 4.470 -0.002 0.000 0.237 256 S C 0.989 175.505 174.600 -0.140 0.000 0.975 256 S CA -0.256 57.792 58.200 -0.253 0.000 0.960 256 S CB -0.405 62.628 63.200 -0.279 0.000 0.822 256 S HN 0.699 nan 8.310 nan 0.000 0.472 257 H N 1.084 120.169 119.070 0.026 0.000 2.352 257 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 257 H C 2.155 177.659 175.328 0.292 0.000 1.097 257 H CA 1.434 57.547 56.048 0.107 0.000 1.311 257 H CB -0.453 29.300 29.762 -0.015 0.000 1.377 257 H HN 0.249 nan 8.280 nan 0.000 0.504 258 V N 1.179 121.335 119.914 0.405 0.000 2.270 258 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 258 V C 2.888 179.089 176.094 0.179 0.000 1.043 258 V CA 1.541 64.043 62.300 0.337 0.000 1.014 258 V CB -1.106 30.898 31.823 0.302 0.000 0.645 258 V HN 0.471 nan 8.190 nan 0.000 0.447 259 A N -0.071 122.807 122.820 0.097 0.000 1.883 259 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 259 A C 2.186 179.763 177.584 -0.011 0.000 1.186 259 A CA 2.308 54.359 52.037 0.024 0.000 0.624 259 A CB -0.657 18.325 19.000 -0.030 0.000 0.822 259 A HN 0.449 nan 8.150 nan 0.000 0.444 260 L N -0.100 121.115 121.223 -0.013 0.000 2.017 260 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 260 L C 2.301 179.203 176.870 0.053 0.000 1.073 260 L CA 2.833 57.641 54.840 -0.053 0.000 0.745 260 L CB -0.773 41.291 42.059 0.009 0.000 0.894 260 L HN 0.513 nan 8.230 nan 0.000 0.432 261 E N -0.660 119.624 120.200 0.140 0.000 2.058 261 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 261 E C 2.201 178.825 176.600 0.040 0.000 0.997 261 E CA 2.224 58.694 56.400 0.116 0.000 0.801 261 E CB -0.741 29.017 29.700 0.095 0.000 0.746 261 E HN 0.620 nan 8.360 nan 0.000 0.450 262 C N 0.323 119.642 119.300 0.032 0.000 2.425 262 C HA 0.041 4.500 4.460 -0.002 0.000 0.277 262 C C 2.777 177.774 174.990 0.011 0.000 1.280 262 C CA 0.741 59.769 59.018 0.016 0.000 1.744 262 C CB -1.356 26.418 27.740 0.056 0.000 1.989 262 C HN 0.622 nan 8.230 nan 0.000 0.491 263 A N 0.771 123.609 122.820 0.031 0.000 1.858 263 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 263 A C 2.056 179.718 177.584 0.131 0.000 1.190 263 A CA 1.546 53.637 52.037 0.090 0.000 0.617 263 A CB -0.700 18.331 19.000 0.051 0.000 0.827 263 A HN 0.606 nan 8.150 nan 0.000 0.443 264 L N -0.798 120.541 121.223 0.194 0.000 2.265 264 L HA -0.163 4.176 4.340 -0.002 0.000 0.215 264 L C 2.307 179.212 176.870 0.059 0.000 1.117 264 L CA 1.078 56.075 54.840 0.262 0.000 0.782 264 L CB -0.307 41.900 42.059 0.246 0.000 0.914 264 L HN 0.279 nan 8.230 nan 0.000 0.441 265 K N -0.664 119.705 120.400 -0.052 0.000 2.211 265 K HA 0.030 4.349 4.320 -0.002 0.000 0.201 265 K C 1.963 178.372 176.600 -0.318 0.000 1.052 265 K CA 1.594 57.785 56.287 -0.160 0.000 0.973 265 K CB 0.121 32.551 32.500 -0.117 0.000 0.766 265 K HN 0.432 nan 8.250 nan 0.000 0.466 266 T N -4.085 110.290 114.554 -0.298 0.000 2.964 266 T HA 0.070 4.419 4.350 -0.002 0.000 0.249 266 T C 0.192 174.668 174.700 -0.373 0.000 1.000 266 T CA -0.263 61.646 62.100 -0.318 0.000 0.992 266 T CB -0.138 68.644 68.868 -0.143 0.000 1.087 266 T HN 0.338 nan 8.240 nan 0.000 0.489 267 H N 2.530 121.243 119.070 -0.596 0.000 2.827 267 H HA -0.082 4.473 4.556 -0.002 0.000 0.330 267 H C -2.479 172.678 175.328 -0.286 0.000 1.236 267 H CA -0.276 55.148 56.048 -1.041 0.000 1.165 267 H CB -1.461 27.493 29.762 -1.346 0.000 1.532 267 H HN 0.468 nan 8.280 nan 0.000 0.434 268 P HA -0.042 nan 4.420 nan 0.000 0.273 268 P C 0.088 177.585 177.300 0.329 0.000 1.250 268 P CA 0.023 63.282 63.100 0.265 0.000 0.793 268 P CB 0.777 32.591 31.700 0.190 0.000 1.011 269 N N -0.454 118.440 118.700 0.323 0.000 2.300 269 N HA 0.055 4.794 4.740 -0.002 0.000 0.179 269 N C 0.310 176.005 175.510 0.308 0.000 1.016 269 N CA 0.745 53.966 53.050 0.286 0.000 0.876 269 N CB -0.149 38.487 38.487 0.247 0.000 0.979 269 N HN 0.379 nan 8.380 nan 0.000 0.432 270 I N -0.133 120.617 120.570 0.300 0.000 2.534 270 I HA 0.280 4.449 4.170 -0.002 0.000 0.288 270 I C -1.320 174.943 176.117 0.244 0.000 1.077 270 I CA -0.845 60.613 61.300 0.263 0.000 1.051 270 I CB 2.392 40.513 38.000 0.201 0.000 1.234 270 I HN -0.023 nan 8.210 nan 0.000 0.425 271 C N 7.907 127.394 119.300 0.312 0.000 2.364 271 C HA 0.590 5.049 4.460 -0.002 0.000 0.324 271 C C -0.469 174.611 174.990 0.150 0.000 1.234 271 C CA -0.498 58.621 59.018 0.169 0.000 1.417 271 C CB 0.432 28.195 27.740 0.039 0.000 2.101 271 C HN 0.568 nan 8.230 nan 0.000 0.466 272 I N 6.755 127.351 120.570 0.042 0.000 2.371 272 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 272 I C 0.202 176.319 176.117 -0.000 0.000 1.028 272 I CA -0.151 61.174 61.300 0.042 0.000 1.345 272 I CB 1.292 39.278 38.000 -0.024 0.000 1.407 272 I HN 0.384 nan 8.210 nan 0.000 0.501 273 V N 6.728 126.672 119.914 0.051 0.000 2.311 273 V HA 0.157 4.276 4.120 -0.002 0.000 0.275 273 V C 1.315 177.345 176.094 -0.106 0.000 1.022 273 V CA -0.181 62.102 62.300 -0.027 0.000 0.830 273 V CB 1.003 32.898 31.823 0.121 0.000 1.012 273 V HN 0.892 nan 8.190 nan 0.000 0.452 274 S N 3.491 119.029 115.700 -0.270 0.000 2.372 274 S HA -0.247 4.222 4.470 -0.002 0.000 0.227 274 S C 1.844 176.243 174.600 -0.335 0.000 1.044 274 S CA 2.059 60.010 58.200 -0.415 0.000 1.050 274 S CB -0.064 62.499 63.200 -1.062 0.000 0.901 274 S HN 0.899 nan 8.310 nan 0.000 0.447 275 E N 1.036 120.990 120.200 -0.410 0.000 2.097 275 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 275 E C 2.071 178.618 176.600 -0.088 0.000 1.000 275 E CA 1.252 57.553 56.400 -0.165 0.000 0.804 275 E CB -0.184 29.365 29.700 -0.253 0.000 0.740 275 E HN 0.625 nan 8.360 nan 0.000 0.454 276 E N 0.277 120.405 120.200 -0.121 0.000 2.072 276 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 276 E C 2.022 178.653 176.600 0.052 0.000 0.985 276 E CA 0.989 57.374 56.400 -0.026 0.000 0.801 276 E CB 0.130 29.899 29.700 0.115 0.000 0.750 276 E HN 0.084 nan 8.360 nan 0.000 0.452 277 V N 1.624 121.579 119.914 0.067 0.000 2.278 277 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 277 V C 2.516 178.678 176.094 0.112 0.000 1.062 277 V CA 1.892 64.252 62.300 0.099 0.000 1.038 277 V CB -0.604 31.289 31.823 0.116 0.000 0.646 277 V HN 0.357 nan 8.190 nan 0.000 0.447 278 L N 0.722 122.036 121.223 0.152 0.000 2.027 278 L HA -0.040 4.299 4.340 -0.002 0.000 0.206 278 L C 2.462 179.382 176.870 0.082 0.000 1.074 278 L CA 2.394 57.323 54.840 0.148 0.000 0.745 278 L CB -1.040 41.163 42.059 0.240 0.000 0.898 278 L HN 0.212 nan 8.230 nan 0.000 0.433 279 A N -0.640 122.217 122.820 0.061 0.000 1.940 279 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 279 A C 2.071 179.677 177.584 0.038 0.000 1.176 279 A CA 1.954 54.011 52.037 0.033 0.000 0.631 279 A CB -0.559 18.446 19.000 0.007 0.000 0.814 279 A HN 0.554 nan 8.150 nan 0.000 0.446 280 K N -0.572 119.858 120.400 0.049 0.000 2.500 280 K HA 0.144 4.463 4.320 -0.002 0.000 0.206 280 K C -0.434 176.194 176.600 0.046 0.000 1.034 280 K CA -0.181 56.134 56.287 0.047 0.000 1.179 280 K CB 0.254 32.787 32.500 0.056 0.000 0.884 280 K HN 0.269 nan 8.250 nan 0.000 0.493 281 K N 1.615 122.044 120.400 0.047 0.000 3.333 281 K HA -0.236 4.083 4.320 -0.002 0.000 0.267 281 K C -0.619 176.012 176.600 0.051 0.000 0.863 281 K CA 0.803 57.119 56.287 0.047 0.000 0.646 281 K CB -1.376 31.145 32.500 0.035 0.000 1.499 281 K HN 0.251 nan 8.250 nan 0.000 0.461 282 K N 0.581 121.018 120.400 0.062 0.000 2.380 282 K HA 0.077 4.397 4.320 -0.002 0.000 0.267 282 K C 0.971 177.606 176.600 0.058 0.000 0.990 282 K CA 0.599 56.923 56.287 0.062 0.000 0.946 282 K CB 0.425 32.971 32.500 0.076 0.000 0.937 282 K HN 0.430 nan 8.250 nan 0.000 0.491 283 T N -0.847 113.735 114.554 0.047 0.000 2.936 283 T HA 0.145 4.495 4.350 -0.002 0.000 0.282 283 T C 1.084 175.801 174.700 0.028 0.000 1.003 283 T CA -0.989 61.131 62.100 0.033 0.000 1.005 283 T CB 0.927 69.808 68.868 0.023 0.000 1.097 283 T HN 0.397 nan 8.240 nan 0.000 0.532 284 L N 1.789 123.008 121.223 -0.006 0.000 1.971 284 L HA -0.118 4.221 4.340 -0.002 0.000 0.215 284 L C 2.820 179.675 176.870 -0.025 0.000 1.072 284 L CA 2.918 57.733 54.840 -0.042 0.000 0.758 284 L CB -1.437 40.550 42.059 -0.120 0.000 0.889 284 L HN 0.996 nan 8.230 nan 0.000 0.433 285 S N -1.538 114.142 115.700 -0.033 0.000 2.399 285 S HA -0.201 4.268 4.470 -0.002 0.000 0.231 285 S C 1.749 176.350 174.600 0.002 0.000 1.022 285 S CA 1.159 59.342 58.200 -0.028 0.000 0.983 285 S CB -0.770 62.408 63.200 -0.036 0.000 0.803 285 S HN 0.648 nan 8.310 nan 0.000 0.480 286 E N 1.271 121.481 120.200 0.017 0.000 2.085 286 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 286 E C 2.026 178.660 176.600 0.056 0.000 0.994 286 E CA 1.569 57.987 56.400 0.030 0.000 0.801 286 E CB -0.481 29.240 29.700 0.035 0.000 0.743 286 E HN 0.615 nan 8.360 nan 0.000 0.453 287 I N 1.112 121.738 120.570 0.093 0.000 2.226 287 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 287 I C 2.272 178.491 176.117 0.170 0.000 1.100 287 I CA 0.666 62.061 61.300 0.159 0.000 1.374 287 I CB -0.279 37.887 38.000 0.275 0.000 1.057 287 I HN 0.130 nan 8.210 nan 0.000 0.413 288 I N 0.795 121.454 120.570 0.148 0.000 2.163 288 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 288 I C 2.182 178.313 176.117 0.024 0.000 1.085 288 I CA 1.772 63.134 61.300 0.103 0.000 1.347 288 I CB -1.399 36.613 38.000 0.021 0.000 1.044 288 I HN 0.289 nan 8.210 nan 0.000 0.408 289 D N 0.849 121.252 120.400 0.004 0.000 2.149 289 D HA -0.184 4.456 4.640 -0.002 0.000 0.198 289 D C 2.098 178.386 176.300 -0.020 0.000 0.990 289 D CA 1.134 55.119 54.000 -0.024 0.000 0.839 289 D CB -0.133 40.656 40.800 -0.018 0.000 0.948 289 D HN 0.522 nan 8.370 nan 0.000 0.460 290 E N -0.292 119.915 120.200 0.012 0.000 2.208 290 E HA -0.026 4.324 4.350 -0.002 0.000 0.193 290 E C 2.127 178.729 176.600 0.005 0.000 0.988 290 E CA 0.473 56.881 56.400 0.013 0.000 0.828 290 E CB 0.018 29.741 29.700 0.038 0.000 0.763 290 E HN 0.330 nan 8.360 nan 0.000 0.478 291 M N 0.331 119.936 119.600 0.008 0.000 2.216 291 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 291 M C 2.464 178.686 176.300 -0.130 0.000 1.080 291 M CA 0.811 56.098 55.300 -0.021 0.000 1.153 291 M CB -0.161 32.467 32.600 0.045 0.000 1.356 291 M HN -0.041 nan 8.290 nan 0.000 0.432 292 V N 0.209 120.029 119.914 -0.157 0.000 2.278 292 V HA -0.327 3.792 4.120 -0.002 0.000 0.251 292 V C 2.565 178.534 176.094 -0.208 0.000 1.062 292 V CA 2.344 64.487 62.300 -0.261 0.000 1.038 292 V CB -1.014 30.665 31.823 -0.240 0.000 0.646 292 V HN 0.561 nan 8.190 nan 0.000 0.447 293 S N -0.494 115.134 115.700 -0.120 0.000 2.359 293 S HA -0.212 4.257 4.470 -0.002 0.000 0.223 293 S C 1.978 176.546 174.600 -0.054 0.000 1.039 293 S CA 2.175 60.331 58.200 -0.075 0.000 1.042 293 S CB -0.324 62.851 63.200 -0.042 0.000 0.915 293 S HN 0.334 nan 8.310 nan 0.000 0.439 294 V N 2.177 122.067 119.914 -0.039 0.000 2.295 294 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 294 V C 2.319 178.433 176.094 0.033 0.000 1.049 294 V CA 2.064 64.377 62.300 0.022 0.000 1.024 294 V CB -0.682 31.187 31.823 0.076 0.000 0.648 294 V HN 0.542 nan 8.190 nan 0.000 0.447 295 I N -0.537 119.951 120.570 -0.136 0.000 2.264 295 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 295 I C 2.306 178.418 176.117 -0.010 0.000 1.111 295 I CA 1.603 62.782 61.300 -0.201 0.000 1.382 295 I CB -0.351 37.260 38.000 -0.648 0.000 1.060 295 I HN 0.286 nan 8.210 nan 0.000 0.418 296 L N 0.433 121.618 121.223 -0.063 0.000 2.005 296 L HA -0.190 4.150 4.340 -0.002 0.000 0.207 296 L C 2.568 179.492 176.870 0.089 0.000 1.072 296 L CA 1.520 56.378 54.840 0.030 0.000 0.744 296 L CB -0.549 41.493 42.059 -0.027 0.000 0.895 296 L HN 0.121 nan 8.230 nan 0.000 0.433 297 K N -0.144 120.289 120.400 0.055 0.000 2.103 297 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 297 K C 2.238 178.882 176.600 0.073 0.000 1.048 297 K CA 1.243 57.563 56.287 0.055 0.000 0.930 297 K CB -0.157 32.363 32.500 0.034 0.000 0.716 297 K HN 0.251 nan 8.250 nan 0.000 0.444 298 R N 0.248 120.813 120.500 0.107 0.000 2.075 298 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 298 R C 2.583 178.947 176.300 0.106 0.000 1.126 298 R CA 1.266 57.425 56.100 0.098 0.000 0.963 298 R CB -0.328 30.070 30.300 0.164 0.000 0.858 298 R HN 0.084 nan 8.270 nan 0.000 0.435 299 S N 0.901 116.712 115.700 0.184 0.000 2.383 299 S HA -0.067 4.402 4.470 -0.002 0.000 0.229 299 S C 1.879 176.544 174.600 0.110 0.000 1.030 299 S CA 0.997 59.310 58.200 0.189 0.000 1.002 299 S CB -0.089 63.300 63.200 0.316 0.000 0.829 299 S HN 0.214 nan 8.310 nan 0.000 0.467 300 L N 1.402 122.683 121.223 0.096 0.000 2.201 300 L HA -0.005 4.334 4.340 -0.002 0.000 0.212 300 L C 1.584 178.481 176.870 0.045 0.000 1.105 300 L CA 0.714 55.590 54.840 0.061 0.000 0.775 300 L CB -0.429 41.662 42.059 0.054 0.000 0.913 300 L HN 0.283 nan 8.230 nan 0.000 0.440 301 N N 0.203 118.929 118.700 0.044 0.000 2.449 301 N HA 0.019 4.758 4.740 -0.002 0.000 0.191 301 N C 1.428 176.961 175.510 0.039 0.000 1.161 301 N CA 0.967 54.037 53.050 0.032 0.000 0.863 301 N CB 0.736 39.234 38.487 0.019 0.000 0.980 301 N HN 0.416 nan 8.380 nan 0.000 0.458 302 G N 0.643 109.474 108.800 0.051 0.000 2.199 302 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.254 302 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.254 302 G C -0.429 174.522 174.900 0.086 0.000 0.982 302 G CA -0.131 45.008 45.100 0.066 0.000 0.632 302 G HN 0.287 nan 8.290 nan 0.000 0.529 303 D N 1.666 122.082 120.400 0.026 0.000 2.422 303 D HA 0.242 4.881 4.640 -0.002 0.000 0.227 303 D C 0.255 176.512 176.300 -0.070 0.000 1.190 303 D CA -0.206 53.719 54.000 -0.126 0.000 0.905 303 D CB 0.190 40.727 40.800 -0.438 0.000 1.034 303 D HN 0.238 nan 8.370 nan 0.000 0.507 304 N N 3.383 122.173 118.700 0.150 0.000 3.331 304 N HA 0.154 4.893 4.740 -0.002 0.000 0.303 304 N C -0.584 175.136 175.510 0.350 0.000 1.326 304 N CA -0.121 53.112 53.050 0.305 0.000 1.207 304 N CB -0.040 38.613 38.487 0.277 0.000 1.477 304 N HN 0.347 nan 8.380 nan 0.000 0.541 305 F N -2.574 117.388 119.950 0.020 0.000 2.770 305 F HA 0.771 5.297 4.527 -0.002 0.000 0.313 305 F C -0.269 174.747 175.800 -1.307 0.000 1.154 305 F CA -1.060 56.611 58.000 -0.549 0.000 0.923 305 F CB 0.909 39.771 39.000 -0.230 0.000 1.301 305 F HN -0.002 nan 8.300 nan 0.000 0.449 306 G N 0.198 108.039 108.800 -1.599 0.000 2.349 306 G HA2 0.557 4.516 3.960 -0.002 0.000 0.294 306 G HA3 0.557 4.516 3.960 -0.002 0.000 0.294 306 G C -2.695 171.802 174.900 -0.670 0.000 1.380 306 G CA -0.584 43.629 45.100 -1.478 0.000 0.811 306 G HN 1.040 nan 8.290 nan 0.000 0.519 307 V N -0.184 119.587 119.914 -0.237 0.000 2.588 307 V HA 0.701 4.821 4.120 -0.002 0.000 0.304 307 V C -0.415 175.722 176.094 0.072 0.000 1.042 307 V CA -0.702 61.589 62.300 -0.015 0.000 0.877 307 V CB 1.630 33.437 31.823 -0.026 0.000 0.996 307 V HN 0.718 nan 8.190 nan 0.000 0.425 308 V N 5.837 125.747 119.914 -0.007 0.000 2.540 308 V HA 0.552 4.671 4.120 -0.002 0.000 0.302 308 V C -0.309 175.803 176.094 0.031 0.000 1.035 308 V CA -0.459 61.832 62.300 -0.015 0.000 0.873 308 V CB 1.978 33.642 31.823 -0.265 0.000 0.992 308 V HN 0.687 nan 8.190 nan 0.000 0.428 309 I N 5.146 125.747 120.570 0.052 0.000 2.412 309 I HA 0.665 4.834 4.170 -0.002 0.000 0.296 309 I C -0.558 175.559 176.117 0.001 0.000 0.987 309 I CA -0.899 60.426 61.300 0.041 0.000 1.180 309 I CB 1.998 40.023 38.000 0.042 0.000 1.340 309 I HN 0.523 nan 8.210 nan 0.000 0.455 310 V N 4.324 124.239 119.914 0.002 0.000 2.567 310 V HA 0.532 4.651 4.120 -0.002 0.000 0.298 310 V C -2.750 173.349 176.094 0.009 0.000 1.047 310 V CA -2.067 60.212 62.300 -0.035 0.000 0.880 310 V CB 1.511 33.270 31.823 -0.105 0.000 1.009 310 V HN 0.487 nan 8.190 nan 0.000 0.429 311 P HA 0.092 nan 4.420 nan 0.000 0.268 311 P C 0.611 177.926 177.300 0.025 0.000 1.204 311 P CA 0.268 63.366 63.100 -0.004 0.000 0.768 311 P CB 1.074 32.730 31.700 -0.073 0.000 0.842 312 E N 2.856 123.078 120.200 0.037 0.000 2.338 312 E HA -0.090 4.259 4.350 -0.002 0.000 0.197 312 E C 1.326 177.950 176.600 0.040 0.000 1.007 312 E CA 1.110 57.516 56.400 0.009 0.000 0.849 312 E CB -0.614 29.083 29.700 -0.004 0.000 0.774 312 E HN 0.608 nan 8.360 nan 0.000 0.506 313 G N 1.174 110.015 108.800 0.068 0.000 3.284 313 G HA2 0.011 3.970 3.960 -0.002 0.000 0.236 313 G HA3 0.011 3.970 3.960 -0.002 0.000 0.236 313 G C 1.185 176.207 174.900 0.204 0.000 1.158 313 G CA -0.072 45.112 45.100 0.140 0.000 0.774 313 G HN 0.247 nan 8.290 nan 0.000 0.545 314 L N 1.809 123.107 121.223 0.124 0.000 2.081 314 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 314 L C 2.589 179.596 176.870 0.229 0.000 1.080 314 L CA 1.859 56.792 54.840 0.155 0.000 0.754 314 L CB -0.356 41.804 42.059 0.169 0.000 0.893 314 L HN 0.475 nan 8.230 nan 0.000 0.433 315 I N -3.662 117.007 120.570 0.165 0.000 2.756 315 I HA -0.159 4.010 4.170 -0.002 0.000 0.262 315 I C 1.678 177.871 176.117 0.126 0.000 1.225 315 I CA 1.256 62.617 61.300 0.101 0.000 1.472 315 I CB -0.693 37.319 38.000 0.020 0.000 1.094 315 I HN 0.309 nan 8.210 nan 0.000 0.454 316 E N 0.457 120.780 120.200 0.205 0.000 2.478 316 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 316 E C 1.033 177.614 176.600 -0.032 0.000 1.045 316 E CA 0.557 57.020 56.400 0.104 0.000 0.868 316 E CB 0.113 29.857 29.700 0.073 0.000 0.885 316 E HN 0.564 nan 8.360 nan 0.000 0.505 317 F N 0.046 120.014 119.950 0.029 0.000 2.704 317 F HA 0.241 4.767 4.527 -0.001 0.000 0.304 317 F C 0.829 176.644 175.800 0.025 0.000 1.094 317 F CA -0.210 57.802 58.000 0.020 0.000 1.275 317 F CB 0.537 39.544 39.000 0.011 0.000 1.073 317 F HN -0.158 nan 8.300 nan 0.000 0.586 318 I N 4.182 124.860 120.570 0.180 0.000 2.347 318 I HA 0.081 4.250 4.170 -0.002 0.000 0.294 318 I C -1.157 174.994 176.117 0.056 0.000 1.090 318 I CA -1.495 59.867 61.300 0.103 0.000 1.314 318 I CB 0.603 38.645 38.000 0.070 0.000 1.423 318 I HN -0.147 nan 8.210 nan 0.000 0.503 319 P HA -0.253 nan 4.420 nan 0.000 0.216 319 P C 1.188 178.510 177.300 0.037 0.000 1.150 319 P CA 1.592 64.711 63.100 0.032 0.000 0.843 319 P CB 0.109 31.831 31.700 0.036 0.000 0.787 320 E N 0.128 120.352 120.200 0.040 0.000 2.106 320 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 320 E C 1.835 178.428 176.600 -0.012 0.000 0.984 320 E CA 1.220 57.640 56.400 0.034 0.000 0.806 320 E CB -1.019 28.696 29.700 0.024 0.000 0.750 320 E HN 0.066 nan 8.360 nan 0.000 0.458 321 V N 1.187 121.088 119.914 -0.021 0.000 2.488 321 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 321 V C 2.446 178.522 176.094 -0.030 0.000 1.046 321 V CA 1.721 63.993 62.300 -0.047 0.000 1.053 321 V CB -0.562 31.229 31.823 -0.054 0.000 0.679 321 V HN 0.150 nan 8.190 nan 0.000 0.458 322 K N 1.259 121.660 120.400 0.001 0.000 2.020 322 K HA -0.171 4.148 4.320 -0.002 0.000 0.212 322 K C 2.377 178.988 176.600 0.018 0.000 1.050 322 K CA 2.158 58.455 56.287 0.017 0.000 0.929 322 K CB -0.898 31.603 32.500 0.001 0.000 0.714 322 K HN 0.351 nan 8.250 nan 0.000 0.443 323 S N 0.433 116.145 115.700 0.020 0.000 2.359 323 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 323 S C 1.677 176.278 174.600 0.003 0.000 1.039 323 S CA 1.436 59.655 58.200 0.033 0.000 1.042 323 S CB -0.569 62.674 63.200 0.070 0.000 0.915 323 S HN 0.374 nan 8.310 nan 0.000 0.439 324 L N 1.568 122.773 121.223 -0.030 0.000 2.013 324 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 324 L C 2.164 178.973 176.870 -0.101 0.000 1.073 324 L CA 1.920 56.722 54.840 -0.064 0.000 0.753 324 L CB -0.676 41.342 42.059 -0.069 0.000 0.890 324 L HN 0.350 nan 8.230 nan 0.000 0.432 325 M N -1.549 117.973 119.600 -0.131 0.000 2.099 325 M HA -0.216 4.263 4.480 -0.002 0.000 0.262 325 M C 2.256 178.421 176.300 -0.225 0.000 1.067 325 M CA 1.675 56.818 55.300 -0.261 0.000 1.124 325 M CB -0.448 31.939 32.600 -0.356 0.000 1.353 325 M HN 0.280 nan 8.290 nan 0.000 0.410 326 L N -0.181 121.010 121.223 -0.054 0.000 2.127 326 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 326 L C 2.433 179.327 176.870 0.041 0.000 1.089 326 L CA 1.348 56.221 54.840 0.054 0.000 0.757 326 L CB -0.577 41.543 42.059 0.101 0.000 0.899 326 L HN 0.419 nan 8.230 nan 0.000 0.434 327 E N 0.466 120.673 120.200 0.012 0.000 2.051 327 E HA -0.172 4.177 4.350 -0.002 0.000 0.189 327 E C 2.406 179.041 176.600 0.059 0.000 0.979 327 E CA 0.608 57.031 56.400 0.039 0.000 0.803 327 E CB 0.021 29.737 29.700 0.026 0.000 0.761 327 E HN 0.402 nan 8.360 nan 0.000 0.451 328 L N 0.594 121.794 121.223 -0.038 0.000 2.043 328 L HA -0.314 4.025 4.340 -0.002 0.000 0.212 328 L C 2.765 179.701 176.870 0.110 0.000 1.075 328 L CA 1.103 55.901 54.840 -0.070 0.000 0.752 328 L CB -0.657 41.122 42.059 -0.466 0.000 0.891 328 L HN 0.415 nan 8.230 nan 0.000 0.432 329 C N 0.423 119.732 119.300 0.014 0.000 2.359 329 C HA -0.250 4.209 4.460 -0.002 0.000 0.279 329 C C 2.461 177.598 174.990 0.245 0.000 1.191 329 C CA 1.483 60.584 59.018 0.138 0.000 1.764 329 C CB -0.891 26.930 27.740 0.134 0.000 2.026 329 C HN 0.581 nan 8.230 nan 0.000 0.442 330 D N 0.427 120.939 120.400 0.187 0.000 2.123 330 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 330 D C 1.823 178.237 176.300 0.190 0.000 0.992 330 D CA 1.162 55.263 54.000 0.169 0.000 0.833 330 D CB -0.298 40.576 40.800 0.122 0.000 0.954 330 D HN 0.486 nan 8.370 nan 0.000 0.455 331 I N -0.311 120.405 120.570 0.243 0.000 2.335 331 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 331 I C 1.883 178.199 176.117 0.331 0.000 1.129 331 I CA 0.743 62.207 61.300 0.273 0.000 1.402 331 I CB -0.150 38.075 38.000 0.374 0.000 1.069 331 I HN 0.026 nan 8.210 nan 0.000 0.424 332 F N 1.624 121.705 119.950 0.218 0.000 2.317 332 F HA -0.094 4.432 4.527 -0.001 0.000 0.293 332 F C 2.039 177.929 175.800 0.149 0.000 1.085 332 F CA 1.119 59.162 58.000 0.072 0.000 1.390 332 F CB -0.203 38.765 39.000 -0.053 0.000 1.077 332 F HN -0.016 nan 8.300 nan 0.000 0.517 333 D N 0.954 121.416 120.400 0.103 0.000 2.133 333 D HA -0.201 4.438 4.640 -0.002 0.000 0.195 333 D C 2.317 178.559 176.300 -0.098 0.000 0.997 333 D CA 2.307 56.306 54.000 -0.002 0.000 0.840 333 D CB -0.258 40.607 40.800 0.108 0.000 0.947 333 D HN 0.456 nan 8.370 nan 0.000 0.452 334 K N 0.734 121.111 120.400 -0.039 0.000 2.141 334 K HA 0.065 4.385 4.320 -0.002 0.000 0.202 334 K C 1.577 178.122 176.600 -0.092 0.000 1.045 334 K CA 0.503 56.759 56.287 -0.051 0.000 0.971 334 K CB -0.876 31.615 32.500 -0.016 0.000 0.795 334 K HN 0.095 nan 8.250 nan 0.000 0.459 335 N N 1.547 120.205 118.700 -0.070 0.000 2.601 335 N HA -0.074 4.665 4.740 -0.002 0.000 0.201 335 N C 0.645 176.046 175.510 -0.182 0.000 1.355 335 N CA 0.203 53.143 53.050 -0.182 0.000 0.880 335 N CB 0.240 38.527 38.487 -0.333 0.000 1.071 335 N HN 0.511 nan 8.380 nan 0.000 0.454 336 E N 0.493 120.572 120.200 -0.202 0.000 2.236 336 E HA -0.211 4.138 4.350 -0.002 0.000 0.205 336 E C 1.826 178.358 176.600 -0.112 0.000 1.028 336 E CA 1.283 57.521 56.400 -0.269 0.000 0.827 336 E CB -0.063 29.483 29.700 -0.256 0.000 0.735 336 E HN 0.485 nan 8.360 nan 0.000 0.470 337 G N 1.128 109.844 108.800 -0.140 0.000 2.424 337 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.214 337 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.214 337 G C 1.345 176.159 174.900 -0.143 0.000 1.202 337 G CA 0.370 45.401 45.100 -0.115 0.000 0.793 337 G HN 0.196 nan 8.290 nan 0.000 0.534 338 E N 0.046 120.075 120.200 -0.284 0.000 2.114 338 E HA -0.188 4.161 4.350 -0.002 0.000 0.199 338 E C 2.223 178.661 176.600 -0.269 0.000 1.008 338 E CA 1.213 57.402 56.400 -0.351 0.000 0.810 338 E CB -0.304 29.045 29.700 -0.585 0.000 0.739 338 E HN 0.571 nan 8.360 nan 0.000 0.456 339 F N 0.732 120.650 119.950 -0.052 0.000 2.075 339 F HA -0.223 4.303 4.527 -0.002 0.000 0.297 339 F C 2.690 178.532 175.800 0.069 0.000 1.113 339 F CA 1.424 59.452 58.000 0.045 0.000 1.218 339 F CB -0.922 38.200 39.000 0.204 0.000 0.984 339 F HN 0.024 nan 8.300 nan 0.000 0.472 340 K N 0.513 121.051 120.400 0.230 0.000 2.920 340 K HA -0.345 3.974 4.320 -0.002 0.000 0.240 340 K C 1.563 178.240 176.600 0.128 0.000 0.695 340 K CA 2.013 58.381 56.287 0.134 0.000 1.077 340 K CB -2.332 30.200 32.500 0.053 0.000 0.714 340 K HN 0.627 nan 8.250 nan 0.000 0.771 341 G N 0.103 108.956 108.800 0.089 0.000 4.757 341 G HA2 0.523 4.482 3.960 -0.002 0.000 0.303 341 G HA3 0.523 4.482 3.960 -0.002 0.000 0.303 341 G C 0.011 174.952 174.900 0.069 0.000 1.318 341 G CA -0.011 45.132 45.100 0.071 0.000 1.020 341 G HN 0.458 nan 8.290 nan 0.000 0.589 342 L N -0.495 120.790 121.223 0.102 0.000 2.331 342 L HA 0.641 4.980 4.340 -0.002 0.000 0.268 342 L C 0.924 177.854 176.870 0.101 0.000 1.015 342 L CA -0.884 54.014 54.840 0.097 0.000 0.807 342 L CB 1.272 43.399 42.059 0.114 0.000 1.293 342 L HN 0.300 nan 8.230 nan 0.000 0.451 343 N N -0.399 118.349 118.700 0.079 0.000 2.491 343 N HA 0.579 5.318 4.740 -0.002 0.000 0.279 343 N C 1.070 176.618 175.510 0.062 0.000 1.236 343 N CA 0.150 53.228 53.050 0.048 0.000 0.982 343 N CB 0.314 38.809 38.487 0.014 0.000 1.194 343 N HN 0.632 nan 8.380 nan 0.000 0.582 344 I N -0.341 120.225 120.570 -0.006 0.000 2.087 344 I HA -0.091 4.078 4.170 -0.002 0.000 0.240 344 I C 2.679 178.833 176.117 0.061 0.000 1.054 344 I CA 3.485 64.767 61.300 -0.030 0.000 1.311 344 I CB -2.158 35.669 38.000 -0.288 0.000 1.024 344 I HN 1.015 nan 8.210 nan 0.000 0.402 345 E N 0.332 120.528 120.200 -0.007 0.000 2.160 345 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 345 E C 2.274 178.988 176.600 0.190 0.000 0.991 345 E CA 3.193 59.661 56.400 0.114 0.000 0.810 345 E CB -0.918 28.811 29.700 0.049 0.000 0.742 345 E HN 1.157 nan 8.360 nan 0.000 0.466 346 K N -0.975 119.517 120.400 0.154 0.000 2.424 346 K HA 0.519 4.838 4.320 -0.002 0.000 0.198 346 K C 2.030 178.741 176.600 0.185 0.000 1.190 346 K CA 0.682 57.054 56.287 0.142 0.000 0.935 346 K CB -0.301 32.253 32.500 0.089 0.000 1.087 346 K HN 0.325 nan 8.250 nan 0.000 0.524 347 M N 0.673 120.414 119.600 0.235 0.000 2.327 347 M HA -0.244 4.235 4.480 -0.002 0.000 0.258 347 M C 2.082 178.660 176.300 0.464 0.000 1.079 347 M CA 2.419 57.943 55.300 0.374 0.000 1.056 347 M CB 0.078 32.884 32.600 0.344 0.000 1.387 347 M HN 0.475 nan 8.290 nan 0.000 0.423 348 K N -0.733 119.908 120.400 0.402 0.000 2.286 348 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 348 K C 1.970 178.757 176.600 0.312 0.000 1.078 348 K CA 1.023 57.589 56.287 0.464 0.000 0.957 348 K CB -0.202 32.563 32.500 0.442 0.000 1.018 348 K HN 0.217 nan 8.250 nan 0.000 0.484 349 E N 1.913 122.246 120.200 0.223 0.000 2.136 349 E HA -0.254 4.095 4.350 -0.002 0.000 0.208 349 E C 1.745 178.404 176.600 0.098 0.000 1.035 349 E CA 2.188 58.670 56.400 0.138 0.000 0.838 349 E CB -1.124 28.637 29.700 0.102 0.000 0.748 349 E HN 0.489 nan 8.360 nan 0.000 0.459 350 I N -1.089 119.529 120.570 0.080 0.000 2.127 350 I HA -0.166 4.003 4.170 -0.002 0.000 0.241 350 I C 2.588 178.721 176.117 0.027 0.000 1.075 350 I CA 1.717 63.006 61.300 -0.018 0.000 1.334 350 I CB -0.451 37.449 38.000 -0.167 0.000 1.040 350 I HN 0.315 nan 8.210 nan 0.000 0.405 351 F N 0.736 120.771 119.950 0.142 0.000 2.015 351 F HA -0.310 4.216 4.527 -0.002 0.000 0.297 351 F C 2.622 178.352 175.800 -0.116 0.000 1.141 351 F CA 1.887 59.898 58.000 0.018 0.000 1.192 351 F CB -0.832 38.121 39.000 -0.079 0.000 0.957 351 F HN -0.204 nan 8.300 nan 0.000 0.491 352 V N 0.023 119.975 119.914 0.064 0.000 2.428 352 V HA -0.413 3.706 4.120 -0.002 0.000 0.255 352 V C 2.321 178.424 176.094 0.015 0.000 1.080 352 V CA 1.918 64.207 62.300 -0.018 0.000 1.083 352 V CB -1.358 30.497 31.823 0.053 0.000 0.665 352 V HN 0.475 nan 8.190 nan 0.000 0.461 353 A N -0.779 122.061 122.820 0.032 0.000 1.970 353 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 353 A C 2.166 179.755 177.584 0.008 0.000 1.170 353 A CA 1.213 53.258 52.037 0.013 0.000 0.645 353 A CB -0.229 18.771 19.000 -0.000 0.000 0.816 353 A HN 0.554 nan 8.150 nan 0.000 0.447 354 K N -0.606 119.805 120.400 0.019 0.000 2.404 354 K HA 0.296 4.615 4.320 -0.002 0.000 0.194 354 K C -0.390 176.235 176.600 0.041 0.000 1.023 354 K CA -0.177 56.123 56.287 0.022 0.000 1.094 354 K CB 0.042 32.553 32.500 0.019 0.000 0.841 354 K HN 0.364 nan 8.250 nan 0.000 0.523 355 L N 2.112 123.352 121.223 0.029 0.000 2.371 355 L HA 0.077 4.416 4.340 -0.002 0.000 0.272 355 L C 0.724 177.606 176.870 0.020 0.000 1.124 355 L CA -0.524 54.324 54.840 0.013 0.000 0.816 355 L CB 1.154 43.183 42.059 -0.049 0.000 1.129 355 L HN 0.119 nan 8.230 nan 0.000 0.448 356 S N 0.487 116.209 115.700 0.037 0.000 2.559 356 S HA -0.052 4.417 4.470 -0.002 0.000 0.282 356 S C 0.711 175.343 174.600 0.053 0.000 1.336 356 S CA -0.583 57.652 58.200 0.058 0.000 1.037 356 S CB 0.607 63.868 63.200 0.101 0.000 0.853 356 S HN 0.623 nan 8.310 nan 0.000 0.523 357 D N 0.607 121.047 120.400 0.066 0.000 2.149 357 D HA -0.137 4.502 4.640 -0.002 0.000 0.198 357 D C 1.434 177.782 176.300 0.080 0.000 0.990 357 D CA 1.636 55.672 54.000 0.061 0.000 0.839 357 D CB -0.374 40.462 40.800 0.061 0.000 0.948 357 D HN 0.802 nan 8.370 nan 0.000 0.460 358 Y N 1.230 121.534 120.300 0.007 0.000 2.089 358 Y HA -0.200 4.349 4.550 -0.002 0.000 0.282 358 Y C 2.254 178.159 175.900 0.009 0.000 1.139 358 Y CA 1.461 59.565 58.100 0.006 0.000 1.123 358 Y CB -0.317 38.145 38.460 0.003 0.000 0.980 358 Y HN -0.191 nan 8.280 nan 0.000 0.493 359 M N 0.574 120.030 119.600 -0.241 0.000 2.132 359 M HA -0.177 4.302 4.480 -0.002 0.000 0.263 359 M C 2.249 178.455 176.300 -0.157 0.000 1.065 359 M CA 1.786 56.914 55.300 -0.287 0.000 1.122 359 M CB -1.120 31.420 32.600 -0.101 0.000 1.365 359 M HN 0.313 nan 8.290 nan 0.000 0.411 360 K N -0.011 120.344 120.400 -0.074 0.000 2.152 360 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 360 K C 1.923 178.520 176.600 -0.006 0.000 1.048 360 K CA 1.558 57.837 56.287 -0.014 0.000 0.933 360 K CB -0.284 32.214 32.500 -0.003 0.000 0.721 360 K HN 0.371 nan 8.250 nan 0.000 0.447 361 G N 0.211 108.970 108.800 -0.068 0.000 2.394 361 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 361 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 361 G C 1.433 176.262 174.900 -0.119 0.000 1.165 361 G CA 0.716 45.771 45.100 -0.075 0.000 0.784 361 G HN 0.183 nan 8.290 nan 0.000 0.535 362 V N -0.094 119.693 119.914 -0.212 0.000 2.295 362 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 362 V C 2.264 178.282 176.094 -0.128 0.000 1.049 362 V CA 1.849 64.025 62.300 -0.207 0.000 1.024 362 V CB -0.713 30.930 31.823 -0.300 0.000 0.648 362 V HN 0.468 nan 8.190 nan 0.000 0.447 363 Y N 0.545 120.721 120.300 -0.208 0.000 2.133 363 Y HA -0.142 4.407 4.550 -0.001 0.000 0.287 363 Y C 2.154 177.944 175.900 -0.184 0.000 1.134 363 Y CA 1.654 59.636 58.100 -0.196 0.000 1.133 363 Y CB -0.210 38.147 38.460 -0.172 0.000 0.987 363 Y HN 0.115 nan 8.280 nan 0.000 0.502 364 L N -0.287 120.916 121.223 -0.033 0.000 2.551 364 L HA -0.111 4.228 4.340 -0.002 0.000 0.228 364 L C 2.497 179.269 176.870 -0.164 0.000 1.153 364 L CA 1.085 55.856 54.840 -0.116 0.000 0.851 364 L CB -0.534 41.521 42.059 -0.006 0.000 0.959 364 L HN 0.249 nan 8.230 nan 0.000 0.451 365 S N -0.136 115.464 115.700 -0.167 0.000 2.453 365 S HA 0.048 4.517 4.470 -0.002 0.000 0.231 365 S C 0.995 175.465 174.600 -0.216 0.000 1.005 365 S CA 0.073 58.175 58.200 -0.163 0.000 0.949 365 S CB -0.042 63.074 63.200 -0.141 0.000 0.774 365 S HN 0.220 nan 8.310 nan 0.000 0.510 366 L N 2.081 123.117 121.223 -0.312 0.000 2.417 366 L HA 0.363 4.702 4.340 -0.002 0.000 0.268 366 L C -2.221 174.436 176.870 -0.354 0.000 1.158 366 L CA -2.272 52.347 54.840 -0.368 0.000 0.819 366 L CB -0.050 41.714 42.059 -0.492 0.000 1.112 366 L HN 0.039 nan 8.230 nan 0.000 0.458 367 P HA -0.104 nan 4.420 nan 0.000 0.266 367 P C 0.461 177.594 177.300 -0.279 0.000 1.193 367 P CA -0.191 62.800 63.100 -0.182 0.000 0.770 367 P CB 0.520 32.205 31.700 -0.025 0.000 0.836 368 L N 4.495 125.631 121.223 -0.145 0.000 2.013 368 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 368 L C 1.971 178.644 176.870 -0.328 0.000 1.073 368 L CA 1.917 56.589 54.840 -0.279 0.000 0.753 368 L CB -1.483 40.502 42.059 -0.123 0.000 0.890 368 L HN 0.505 nan 8.230 nan 0.000 0.432 369 F N -1.834 118.010 119.950 -0.176 0.000 2.146 369 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 369 F C 2.094 177.840 175.800 -0.091 0.000 1.096 369 F CA 0.939 58.926 58.000 -0.021 0.000 1.275 369 F CB -0.921 38.091 39.000 0.020 0.000 1.008 369 F HN -0.033 nan 8.300 nan 0.000 0.480 370 I N 1.504 121.332 120.570 -1.237 0.000 2.264 370 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 370 I C 2.452 178.220 176.117 -0.582 0.000 1.111 370 I CA 1.448 62.188 61.300 -0.933 0.000 1.382 370 I CB -1.546 35.889 38.000 -0.942 0.000 1.060 370 I HN 0.446 nan 8.210 nan 0.000 0.418 371 Q N 0.113 119.516 119.800 -0.662 0.000 2.030 371 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 371 Q C 2.408 178.219 176.000 -0.316 0.000 0.986 371 Q CA 1.752 57.117 55.803 -0.730 0.000 0.843 371 Q CB -0.361 27.785 28.738 -0.988 0.000 0.904 371 Q HN 0.429 nan 8.270 nan 0.000 0.420 372 F N 1.320 121.195 119.950 -0.125 0.000 2.065 372 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 372 F C 2.538 178.276 175.800 -0.103 0.000 1.112 372 F CA 0.647 58.612 58.000 -0.059 0.000 1.212 372 F CB -0.177 38.815 39.000 -0.014 0.000 0.975 372 F HN 0.065 nan 8.300 nan 0.000 0.476 373 E N 0.719 120.945 120.200 0.044 0.000 2.097 373 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 373 E C 2.367 178.905 176.600 -0.103 0.000 1.000 373 E CA 1.139 57.517 56.400 -0.037 0.000 0.804 373 E CB -0.738 28.905 29.700 -0.095 0.000 0.740 373 E HN 0.465 nan 8.360 nan 0.000 0.454 374 L N 0.567 121.694 121.223 -0.160 0.000 2.042 374 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 374 L C 2.466 179.192 176.870 -0.239 0.000 1.076 374 L CA 0.619 55.341 54.840 -0.197 0.000 0.749 374 L CB -0.483 41.462 42.059 -0.190 0.000 0.893 374 L HN 0.139 nan 8.230 nan 0.000 0.432 375 I N 0.560 121.004 120.570 -0.211 0.000 2.091 375 I HA -0.372 3.797 4.170 -0.002 0.000 0.240 375 I C 2.508 178.476 176.117 -0.248 0.000 1.046 375 I CA 1.954 63.077 61.300 -0.294 0.000 1.306 375 I CB -1.033 36.903 38.000 -0.107 0.000 1.018 375 I HN 0.331 nan 8.210 nan 0.000 0.404 376 K N 0.139 120.456 120.400 -0.139 0.000 2.097 376 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 376 K C 2.270 178.798 176.600 -0.121 0.000 1.050 376 K CA 1.466 57.684 56.287 -0.115 0.000 0.938 376 K CB -0.304 32.167 32.500 -0.049 0.000 0.718 376 K HN 0.171 nan 8.250 nan 0.000 0.442 377 S N 0.919 116.544 115.700 -0.125 0.000 2.387 377 S HA -0.146 4.323 4.470 -0.002 0.000 0.230 377 S C 1.847 176.359 174.600 -0.147 0.000 1.035 377 S CA 1.037 59.175 58.200 -0.104 0.000 1.014 377 S CB -0.125 62.999 63.200 -0.127 0.000 0.836 377 S HN 0.131 nan 8.310 nan 0.000 0.466 378 I N 1.323 121.724 120.570 -0.282 0.000 2.406 378 I HA -0.003 4.166 4.170 -0.002 0.000 0.249 378 I C 2.197 178.183 176.117 -0.218 0.000 1.122 378 I CA 0.750 61.867 61.300 -0.305 0.000 1.431 378 I CB -1.448 36.306 38.000 -0.410 0.000 1.087 378 I HN 0.347 nan 8.210 nan 0.000 0.424 379 L N 0.453 121.490 121.223 -0.310 0.000 2.017 379 L HA -0.167 4.173 4.340 -0.002 0.000 0.208 379 L C 1.246 178.060 176.870 -0.093 0.000 1.073 379 L CA 1.414 56.058 54.840 -0.327 0.000 0.745 379 L CB -0.568 41.300 42.059 -0.319 0.000 0.894 379 L HN 0.210 nan 8.230 nan 0.000 0.432 380 E N 0.389 120.568 120.200 -0.035 0.000 2.320 380 E HA 0.101 4.450 4.350 -0.002 0.000 0.234 380 E C -0.049 176.611 176.600 0.100 0.000 1.290 380 E CA -0.265 56.158 56.400 0.039 0.000 1.545 380 E CB 0.107 29.828 29.700 0.035 0.000 1.379 380 E HN 0.253 nan 8.360 nan 0.000 0.437 381 R N 1.943 122.533 120.500 0.151 0.000 2.623 381 R HA -0.016 4.323 4.340 -0.002 0.000 0.271 381 R C 0.264 176.673 176.300 0.181 0.000 1.043 381 R CA 0.054 56.274 56.100 0.199 0.000 1.083 381 R CB 0.312 30.780 30.300 0.281 0.000 0.974 381 R HN 0.256 nan 8.270 nan 0.000 0.436 382 D N 2.869 123.351 120.400 0.137 0.000 2.411 382 D HA 0.105 4.744 4.640 -0.002 0.000 0.251 382 D C -1.867 174.524 176.300 0.152 0.000 1.201 382 D CA -1.716 52.365 54.000 0.135 0.000 0.996 382 D CB 0.174 41.054 40.800 0.133 0.000 1.101 382 D HN 0.107 nan 8.370 nan 0.000 0.504 383 P HA -0.180 nan 4.420 nan 0.000 0.218 383 P C 0.634 177.908 177.300 -0.044 0.000 1.146 383 P CA 1.252 64.350 63.100 -0.003 0.000 0.813 383 P CB -0.038 31.544 31.700 -0.197 0.000 0.778 384 H N -2.591 116.520 119.070 0.068 0.000 2.539 384 H HA 0.274 4.829 4.556 -0.002 0.000 0.269 384 H C 1.367 176.588 175.328 -0.177 0.000 0.980 384 H CA 1.048 57.090 56.048 -0.010 0.000 1.152 384 H CB -0.015 29.729 29.762 -0.029 0.000 1.407 384 H HN 0.149 nan 8.280 nan 0.000 0.564 385 G N 1.563 110.226 108.800 -0.229 0.000 2.132 385 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.228 385 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.228 385 G C -0.231 174.395 174.900 -0.457 0.000 1.000 385 G CA -0.413 44.244 45.100 -0.739 0.000 0.693 385 G HN 0.265 nan 8.290 nan 0.000 0.515 386 N N 0.429 119.000 118.700 -0.216 0.000 2.458 386 N HA 0.390 5.129 4.740 -0.002 0.000 0.270 386 N C 0.620 176.102 175.510 -0.047 0.000 1.102 386 N CA -0.033 52.896 53.050 -0.203 0.000 0.967 386 N CB 0.367 38.813 38.487 -0.068 0.000 1.078 386 N HN 0.282 nan 8.380 nan 0.000 0.471 387 F N 0.630 120.553 119.950 -0.045 0.000 2.563 387 F HA -0.036 4.490 4.527 -0.002 0.000 0.363 387 F C 1.622 177.418 175.800 -0.007 0.000 1.123 387 F CA -0.623 57.358 58.000 -0.032 0.000 1.307 387 F CB 0.396 39.371 39.000 -0.042 0.000 1.115 387 F HN 0.317 nan 8.300 nan 0.000 0.592 388 N N 2.861 121.679 118.700 0.197 0.000 2.466 388 N HA 0.060 4.799 4.740 -0.002 0.000 0.263 388 N C 0.576 176.141 175.510 0.092 0.000 1.178 388 N CA -0.241 52.883 53.050 0.123 0.000 0.983 388 N CB 0.705 39.247 38.487 0.091 0.000 1.331 388 N HN 0.528 nan 8.380 nan 0.000 0.500 389 V N 0.821 120.793 119.914 0.096 0.000 2.599 389 V HA 0.007 4.127 4.120 -0.002 0.000 0.245 389 V C 1.834 177.922 176.094 -0.010 0.000 1.046 389 V CA 0.914 63.243 62.300 0.048 0.000 1.065 389 V CB -0.765 31.104 31.823 0.076 0.000 0.703 389 V HN 0.401 nan 8.190 nan 0.000 0.464 390 S N 0.653 116.371 115.700 0.029 0.000 2.428 390 S HA -0.270 4.199 4.470 -0.002 0.000 0.240 390 S C 2.033 176.591 174.600 -0.070 0.000 1.036 390 S CA 2.338 60.544 58.200 0.010 0.000 1.009 390 S CB -0.608 62.724 63.200 0.220 0.000 0.803 390 S HN 0.704 nan 8.310 nan 0.000 0.486 391 R N 1.076 121.583 120.500 0.011 0.000 2.246 391 R HA 0.093 4.432 4.340 -0.002 0.000 0.199 391 R C -0.201 176.077 176.300 -0.037 0.000 0.984 391 R CA 0.283 56.401 56.100 0.029 0.000 1.015 391 R CB 0.099 30.433 30.300 0.057 0.000 0.930 391 R HN 0.230 nan 8.270 nan 0.000 0.475 392 V N 5.068 124.934 119.914 -0.080 0.000 2.432 392 V HA 0.170 4.289 4.120 -0.002 0.000 0.271 392 V C -1.963 174.054 176.094 -0.128 0.000 1.046 392 V CA -1.330 60.911 62.300 -0.099 0.000 0.945 392 V CB 1.468 33.228 31.823 -0.105 0.000 0.992 392 V HN 0.195 nan 8.190 nan 0.000 0.471 393 P HA 0.100 nan 4.420 nan 0.000 0.226 393 P C 0.987 178.282 177.300 -0.009 0.000 1.783 393 P CA -0.056 63.029 63.100 -0.025 0.000 0.980 393 P CB 0.156 31.939 31.700 0.138 0.000 1.967 394 T N 0.892 115.420 114.554 -0.043 0.000 2.737 394 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 394 T C 1.682 176.509 174.700 0.212 0.000 1.040 394 T CA 1.786 63.906 62.100 0.032 0.000 1.142 394 T CB -0.224 68.703 68.868 0.097 0.000 0.861 394 T HN 0.443 nan 8.240 nan 0.000 0.456 395 E N 1.900 122.218 120.200 0.197 0.000 2.274 395 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 395 E C 1.651 178.338 176.600 0.146 0.000 0.996 395 E CA 1.096 57.653 56.400 0.262 0.000 0.840 395 E CB -0.249 29.570 29.700 0.199 0.000 0.772 395 E HN 0.439 nan 8.360 nan 0.000 0.491 396 K N 0.184 120.657 120.400 0.121 0.000 2.243 396 K HA 0.025 4.344 4.320 -0.002 0.000 0.201 396 K C 2.210 178.922 176.600 0.187 0.000 1.051 396 K CA 0.603 56.966 56.287 0.128 0.000 0.970 396 K CB -0.102 32.513 32.500 0.193 0.000 0.755 396 K HN 0.029 nan 8.250 nan 0.000 0.465 397 L N 0.793 122.073 121.223 0.094 0.000 1.989 397 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 397 L C 1.818 178.584 176.870 -0.173 0.000 1.071 397 L CA 1.751 56.523 54.840 -0.112 0.000 0.749 397 L CB -0.517 41.339 42.059 -0.337 0.000 0.890 397 L HN -0.010 nan 8.230 nan 0.000 0.431 398 F N -0.121 119.775 119.950 -0.090 0.000 2.069 398 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 398 F C 2.413 178.052 175.800 -0.269 0.000 1.113 398 F CA 2.141 60.056 58.000 -0.141 0.000 1.214 398 F CB -0.731 38.219 39.000 -0.082 0.000 0.978 398 F HN 0.032 nan 8.300 nan 0.000 0.474 399 I N 0.150 120.585 120.570 -0.226 0.000 2.118 399 I HA -0.343 3.826 4.170 -0.002 0.000 0.241 399 I C 2.831 178.906 176.117 -0.069 0.000 1.070 399 I CA 1.922 63.040 61.300 -0.304 0.000 1.327 399 I CB -1.122 36.703 38.000 -0.291 0.000 1.034 399 I HN 0.319 nan 8.210 nan 0.000 0.405 400 E N 0.892 121.074 120.200 -0.029 0.000 2.038 400 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 400 E C 2.001 178.580 176.600 -0.035 0.000 1.000 400 E CA 1.937 58.337 56.400 0.000 0.000 0.803 400 E CB -0.872 28.870 29.700 0.070 0.000 0.750 400 E HN 0.514 nan 8.360 nan 0.000 0.448 401 M N -0.552 119.006 119.600 -0.069 0.000 2.229 401 M HA 0.065 4.544 4.480 -0.002 0.000 0.264 401 M C 2.573 178.808 176.300 -0.108 0.000 1.063 401 M CA 1.192 56.435 55.300 -0.095 0.000 1.114 401 M CB -0.242 32.279 32.600 -0.132 0.000 1.387 401 M HN 0.293 nan 8.290 nan 0.000 0.420 402 I N -0.089 120.410 120.570 -0.118 0.000 2.179 402 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 402 I C 2.524 178.455 176.117 -0.310 0.000 1.088 402 I CA 1.465 62.629 61.300 -0.228 0.000 1.357 402 I CB -0.450 37.398 38.000 -0.254 0.000 1.051 402 I HN 0.358 nan 8.210 nan 0.000 0.409 403 Q N 0.330 120.028 119.800 -0.170 0.000 2.077 403 Q HA -0.231 4.108 4.340 -0.002 0.000 0.206 403 Q C 2.422 178.363 176.000 -0.098 0.000 0.989 403 Q CA 2.393 58.144 55.803 -0.087 0.000 0.853 403 Q CB -0.078 28.713 28.738 0.089 0.000 0.907 403 Q HN 0.453 nan 8.270 nan 0.000 0.418 404 S N 0.140 115.791 115.700 -0.081 0.000 2.353 404 S HA -0.187 4.282 4.470 -0.002 0.000 0.222 404 S C 1.763 176.302 174.600 -0.102 0.000 1.035 404 S CA 0.967 59.124 58.200 -0.071 0.000 1.025 404 S CB -0.287 62.875 63.200 -0.064 0.000 0.902 404 S HN 0.278 nan 8.310 nan 0.000 0.440 405 R N 1.146 121.560 120.500 -0.142 0.000 2.103 405 R HA -0.023 4.316 4.340 -0.002 0.000 0.242 405 R C 2.131 178.305 176.300 -0.211 0.000 1.142 405 R CA 1.324 57.326 56.100 -0.163 0.000 0.960 405 R CB -0.974 29.217 30.300 -0.183 0.000 0.858 405 R HN 0.440 nan 8.270 nan 0.000 0.439 406 L N 0.522 121.560 121.223 -0.310 0.000 2.109 406 L HA -0.155 4.185 4.340 -0.002 0.000 0.207 406 L C 2.145 178.953 176.870 -0.103 0.000 1.086 406 L CA 0.894 55.497 54.840 -0.395 0.000 0.760 406 L CB -0.528 41.112 42.059 -0.699 0.000 0.910 406 L HN 0.163 nan 8.230 nan 0.000 0.437 407 N N 0.418 119.091 118.700 -0.044 0.000 2.036 407 N HA -0.218 4.521 4.740 -0.002 0.000 0.195 407 N C 1.379 176.897 175.510 0.013 0.000 1.037 407 N CA 1.699 54.764 53.050 0.025 0.000 0.855 407 N CB -0.503 37.993 38.487 0.015 0.000 1.033 407 N HN 0.294 nan 8.380 nan 0.000 0.423 408 D N 0.556 120.943 120.400 -0.023 0.000 2.239 408 D HA -0.153 4.486 4.640 -0.002 0.000 0.202 408 D C 1.834 178.131 176.300 -0.005 0.000 0.993 408 D CA 0.974 54.963 54.000 -0.019 0.000 0.874 408 D CB -0.114 40.663 40.800 -0.039 0.000 0.922 408 D HN 0.427 nan 8.370 nan 0.000 0.464 409 M N -0.394 119.205 119.600 -0.002 0.000 2.466 409 M HA 0.017 4.496 4.480 -0.002 0.000 0.265 409 M C 2.144 178.504 176.300 0.099 0.000 1.122 409 M CA 0.360 55.678 55.300 0.029 0.000 1.157 409 M CB 0.188 32.784 32.600 -0.006 0.000 1.352 409 M HN -0.176 nan 8.290 nan 0.000 0.464 410 K N 1.383 121.873 120.400 0.150 0.000 2.026 410 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 410 K C 1.776 178.413 176.600 0.061 0.000 1.048 410 K CA 1.440 57.804 56.287 0.128 0.000 0.929 410 K CB 0.092 32.683 32.500 0.152 0.000 0.713 410 K HN 0.145 nan 8.250 nan 0.000 0.439 411 K N -0.060 120.368 120.400 0.047 0.000 2.127 411 K HA -0.185 4.134 4.320 -0.002 0.000 0.212 411 K C 1.635 178.248 176.600 0.022 0.000 1.050 411 K CA 1.579 57.882 56.287 0.026 0.000 0.929 411 K CB -0.059 32.451 32.500 0.016 0.000 0.715 411 K HN 0.086 nan 8.250 nan 0.000 0.457 412 R N -0.534 119.981 120.500 0.025 0.000 2.427 412 R HA 0.095 4.434 4.340 -0.002 0.000 0.262 412 R C 0.500 176.813 176.300 0.022 0.000 0.943 412 R CA 0.520 56.631 56.100 0.018 0.000 1.081 412 R CB 0.328 30.636 30.300 0.013 0.000 1.166 412 R HN 0.438 nan 8.270 nan 0.000 0.534 413 G N 1.982 110.799 108.800 0.029 0.000 2.323 413 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.292 413 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.292 413 G C 0.335 175.255 174.900 0.033 0.000 1.040 413 G CA 0.303 45.417 45.100 0.024 0.000 0.942 413 G HN 0.318 nan 8.290 nan 0.000 0.506 414 E N -1.518 118.718 120.200 0.060 0.000 2.583 414 E HA 0.170 4.519 4.350 -0.002 0.000 0.213 414 E C -0.408 176.280 176.600 0.147 0.000 0.989 414 E CA -0.265 56.178 56.400 0.072 0.000 0.991 414 E CB 0.894 30.623 29.700 0.050 0.000 1.040 414 E HN 0.639 nan 8.360 nan 0.000 0.481 415 Y N 0.196 120.489 120.300 -0.011 0.000 2.359 415 Y HA 0.308 4.857 4.550 -0.001 0.000 0.336 415 Y C 0.420 176.325 175.900 0.009 0.000 1.098 415 Y CA -0.557 57.538 58.100 -0.008 0.000 1.272 415 Y CB 0.215 38.658 38.460 -0.029 0.000 1.112 415 Y HN -0.150 nan 8.280 nan 0.000 0.481 416 K N 3.040 123.240 120.400 -0.333 0.000 2.487 416 K HA 0.483 4.802 4.320 -0.002 0.000 0.192 416 K C 0.807 177.102 176.600 -0.509 0.000 1.027 416 K CA 0.678 56.776 56.287 -0.316 0.000 1.054 416 K CB -0.373 32.042 32.500 -0.143 0.000 0.824 416 K HN 0.842 nan 8.250 nan 0.000 0.510 417 G N -1.011 107.103 108.800 -1.144 0.000 2.537 417 G HA2 0.512 4.471 3.960 -0.002 0.000 0.297 417 G HA3 0.512 4.471 3.960 -0.002 0.000 0.297 417 G C -0.021 174.658 174.900 -0.368 0.000 1.310 417 G CA 0.216 44.901 45.100 -0.692 0.000 1.027 417 G HN 0.757 nan 8.290 nan 0.000 0.505 418 S N -1.026 114.698 115.700 0.040 0.000 2.640 418 S HA 0.581 5.050 4.470 -0.002 0.000 0.320 418 S C -1.178 173.644 174.600 0.370 0.000 1.097 418 S CA -0.585 57.711 58.200 0.160 0.000 1.092 418 S CB 0.626 63.875 63.200 0.082 0.000 0.988 418 S HN 0.559 nan 8.310 nan 0.000 0.470 419 F N 4.006 124.108 119.950 0.253 0.000 2.308 419 F HA 0.501 5.027 4.527 -0.002 0.000 0.370 419 F C -0.127 175.797 175.800 0.207 0.000 1.100 419 F CA -0.502 57.663 58.000 0.276 0.000 1.108 419 F CB 1.207 40.342 39.000 0.224 0.000 1.293 419 F HN 0.319 nan 8.300 nan 0.000 0.478 420 T N 7.838 122.286 114.554 -0.177 0.000 3.053 420 T HA 0.302 4.651 4.350 -0.002 0.000 0.363 420 T C -2.677 171.904 174.700 -0.197 0.000 1.239 420 T CA -1.262 60.736 62.100 -0.170 0.000 1.071 420 T CB 0.685 69.479 68.868 -0.123 0.000 1.089 420 T HN 0.322 nan 8.240 nan 0.000 0.527 421 P HA 0.437 nan 4.420 nan 0.000 0.277 421 P C -0.904 176.406 177.300 0.017 0.000 1.240 421 P CA -0.414 62.587 63.100 -0.165 0.000 0.798 421 P CB 1.259 32.825 31.700 -0.223 0.000 0.979 422 V N 2.061 122.027 119.914 0.086 0.000 2.686 422 V HA 0.265 4.384 4.120 -0.002 0.000 0.306 422 V C -0.178 175.915 176.094 -0.002 0.000 1.065 422 V CA -0.635 61.652 62.300 -0.022 0.000 0.894 422 V CB 1.850 33.611 31.823 -0.105 0.000 1.004 422 V HN 0.678 nan 8.190 nan 0.000 0.424 423 D N 2.026 122.318 120.400 -0.180 0.000 2.181 423 D HA 0.666 5.305 4.640 -0.002 0.000 0.248 423 D C -0.653 175.349 176.300 -0.496 0.000 1.020 423 D CA -0.516 53.402 54.000 -0.136 0.000 0.891 423 D CB 1.301 42.076 40.800 -0.042 0.000 1.187 423 D HN 0.587 nan 8.370 nan 0.000 0.443 424 H N 0.271 119.342 119.070 0.002 0.000 2.961 424 H HA 0.418 4.973 4.556 -0.002 0.000 0.371 424 H C -1.566 173.658 175.328 -0.173 0.000 1.190 424 H CA -0.839 55.081 56.048 -0.212 0.000 1.138 424 H CB 1.872 31.306 29.762 -0.546 0.000 1.816 424 H HN 0.468 nan 8.280 nan 0.000 0.551 425 F N 2.992 122.762 119.950 -0.301 0.000 2.716 425 F HA 0.385 4.911 4.527 -0.002 0.000 0.354 425 F C -1.827 173.850 175.800 -0.205 0.000 1.168 425 F CA -1.328 56.532 58.000 -0.233 0.000 1.045 425 F CB 0.215 39.185 39.000 -0.049 0.000 1.311 425 F HN 0.352 nan 8.300 nan 0.000 0.477 426 F N 5.091 124.879 119.950 -0.271 0.000 2.411 426 F HA 0.591 5.117 4.527 -0.002 0.000 0.355 426 F C 0.905 176.148 175.800 -0.927 0.000 1.117 426 F CA 0.092 57.782 58.000 -0.517 0.000 1.139 426 F CB 1.471 40.221 39.000 -0.417 0.000 1.120 426 F HN 0.673 nan 8.300 nan 0.000 0.493 427 G N 1.770 110.232 108.800 -0.563 0.000 3.410 427 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.127 427 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.127 427 G C 0.461 175.225 174.900 -0.228 0.000 1.332 427 G CA -0.122 44.632 45.100 -0.576 0.000 1.156 427 G HN 0.489 nan 8.290 nan 0.000 0.591 428 Y N 2.809 123.017 120.300 -0.152 0.000 2.256 428 Y HA -0.072 4.477 4.550 -0.002 0.000 0.288 428 Y C 2.855 178.758 175.900 0.005 0.000 1.155 428 Y CA 1.725 59.803 58.100 -0.037 0.000 1.203 428 Y CB 0.176 38.618 38.460 -0.030 0.000 0.980 428 Y HN 0.374 nan 8.280 nan 0.000 0.530 429 E N -0.210 120.085 120.200 0.158 0.000 2.516 429 E HA -0.020 4.329 4.350 -0.002 0.000 0.199 429 E C 1.662 178.310 176.600 0.080 0.000 1.069 429 E CA 1.006 57.472 56.400 0.112 0.000 0.876 429 E CB -0.219 29.538 29.700 0.095 0.000 0.843 429 E HN 0.494 nan 8.360 nan 0.000 0.530 430 G N 0.888 109.754 108.800 0.110 0.000 2.944 430 G HA2 0.012 3.971 3.960 -0.002 0.000 0.220 430 G HA3 0.012 3.971 3.960 -0.002 0.000 0.220 430 G C 1.623 176.474 174.900 -0.082 0.000 1.100 430 G CA -0.351 44.713 45.100 -0.060 0.000 0.780 430 G HN 0.071 nan 8.290 nan 0.000 0.539 431 R N 0.516 121.000 120.500 -0.026 0.000 2.119 431 R HA 0.103 4.442 4.340 -0.002 0.000 0.222 431 R C 1.066 177.305 176.300 -0.101 0.000 1.088 431 R CA 1.045 57.100 56.100 -0.074 0.000 0.984 431 R CB 0.150 30.401 30.300 -0.081 0.000 0.884 431 R HN 0.186 nan 8.270 nan 0.000 0.447 432 S N -0.015 115.645 115.700 -0.067 0.000 2.754 432 S HA 0.317 4.786 4.470 -0.002 0.000 0.247 432 S C -0.043 174.512 174.600 -0.074 0.000 1.031 432 S CA -0.511 57.641 58.200 -0.079 0.000 1.014 432 S CB 1.221 64.387 63.200 -0.057 0.000 0.918 432 S HN 0.321 nan 8.310 nan 0.000 0.519 433 A N 1.035 123.830 122.820 -0.042 0.000 2.386 433 A HA 0.601 4.920 4.320 -0.002 0.000 0.246 433 A C -0.140 177.455 177.584 0.019 0.000 1.089 433 A CA -0.149 51.888 52.037 0.001 0.000 0.790 433 A CB -0.196 18.823 19.000 0.032 0.000 1.042 433 A HN 0.360 nan 8.150 nan 0.000 0.497 434 F N 1.514 121.511 119.950 0.078 0.000 2.608 434 F HA 0.190 4.716 4.527 -0.001 0.000 0.380 434 F C -1.294 174.621 175.800 0.191 0.000 1.083 434 F CA -0.779 57.298 58.000 0.129 0.000 1.266 434 F CB 0.167 39.227 39.000 0.100 0.000 1.076 434 F HN 0.337 nan 8.300 nan 0.000 0.574 435 P HA 0.062 nan 4.420 nan 0.000 0.271 435 P C -0.460 177.076 177.300 0.393 0.000 1.216 435 P CA -0.375 62.906 63.100 0.302 0.000 0.776 435 P CB 1.050 32.896 31.700 0.243 0.000 0.881 436 S N 2.507 118.363 115.700 0.259 0.000 2.592 436 S HA -0.032 4.437 4.470 -0.002 0.000 0.256 436 S C 1.334 176.005 174.600 0.117 0.000 1.369 436 S CA 0.028 58.289 58.200 0.102 0.000 0.984 436 S CB -0.274 62.947 63.200 0.036 0.000 0.919 436 S HN 0.360 nan 8.310 nan 0.000 0.576 437 N N 0.278 118.953 118.700 -0.043 0.000 2.104 437 N HA -0.073 4.666 4.740 -0.002 0.000 0.190 437 N C 1.167 176.780 175.510 0.171 0.000 1.024 437 N CA 1.408 54.430 53.050 -0.045 0.000 0.853 437 N CB -0.809 37.596 38.487 -0.137 0.000 1.008 437 N HN 0.659 nan 8.380 nan 0.000 0.424 438 F N 1.935 121.946 119.950 0.103 0.000 2.025 438 F HA -0.218 4.308 4.527 -0.002 0.000 0.297 438 F C 1.947 177.936 175.800 0.316 0.000 1.132 438 F CA 1.700 59.834 58.000 0.222 0.000 1.191 438 F CB -0.470 38.621 39.000 0.153 0.000 0.963 438 F HN 0.021 nan 8.300 nan 0.000 0.481 439 D N -0.341 120.227 120.400 0.279 0.000 2.178 439 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 439 D C 2.439 178.826 176.300 0.145 0.000 0.980 439 D CA 1.460 55.593 54.000 0.222 0.000 0.842 439 D CB -0.239 40.762 40.800 0.335 0.000 0.948 439 D HN 0.303 nan 8.370 nan 0.000 0.472 440 S N 0.884 116.693 115.700 0.182 0.000 2.356 440 S HA -0.134 4.335 4.470 -0.002 0.000 0.223 440 S C 1.473 176.219 174.600 0.242 0.000 1.032 440 S CA 1.024 59.347 58.200 0.205 0.000 1.005 440 S CB -0.104 63.227 63.200 0.217 0.000 0.867 440 S HN 0.257 nan 8.310 nan 0.000 0.449 441 D N 0.073 120.633 120.400 0.267 0.000 2.117 441 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 441 D C 1.710 178.264 176.300 0.423 0.000 0.982 441 D CA 0.927 55.109 54.000 0.302 0.000 0.828 441 D CB -0.420 40.516 40.800 0.227 0.000 0.967 441 D HN 0.396 nan 8.370 nan 0.000 0.464 442 Y N 1.610 121.982 120.300 0.119 0.000 2.181 442 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 442 Y C 2.339 178.206 175.900 -0.055 0.000 1.146 442 Y CA 0.525 58.573 58.100 -0.085 0.000 1.164 442 Y CB -0.695 37.431 38.460 -0.557 0.000 0.982 442 Y HN -0.006 nan 8.280 nan 0.000 0.515 443 C N -0.754 118.417 119.300 -0.216 0.000 2.453 443 C HA -0.173 4.287 4.460 -0.002 0.000 0.277 443 C C 2.513 177.405 174.990 -0.164 0.000 1.262 443 C CA 1.160 59.910 59.018 -0.448 0.000 1.718 443 C CB -1.741 25.666 27.740 -0.555 0.000 2.031 443 C HN 0.696 nan 8.230 nan 0.000 0.480 444 Y N 2.088 122.351 120.300 -0.062 0.000 2.128 444 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 444 Y C 2.668 178.619 175.900 0.084 0.000 1.154 444 Y CA 2.103 60.224 58.100 0.035 0.000 1.149 444 Y CB -0.394 38.109 38.460 0.072 0.000 0.976 444 Y HN 0.259 nan 8.280 nan 0.000 0.505 445 S N 0.496 116.345 115.700 0.248 0.000 2.356 445 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 445 S C 2.044 176.701 174.600 0.096 0.000 1.032 445 S CA 1.590 59.926 58.200 0.227 0.000 1.005 445 S CB -0.703 62.738 63.200 0.402 0.000 0.867 445 S HN 0.449 nan 8.310 nan 0.000 0.449 446 L N 0.939 122.132 121.223 -0.051 0.000 2.013 446 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 446 L C 2.728 179.551 176.870 -0.077 0.000 1.073 446 L CA 1.478 56.245 54.840 -0.121 0.000 0.753 446 L CB -1.046 40.830 42.059 -0.304 0.000 0.890 446 L HN 0.449 nan 8.230 nan 0.000 0.432 447 G N -1.920 106.813 108.800 -0.111 0.000 2.394 447 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.215 447 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.215 447 G C 1.444 176.285 174.900 -0.098 0.000 1.165 447 G CA 0.357 45.388 45.100 -0.114 0.000 0.784 447 G HN 0.254 nan 8.290 nan 0.000 0.535 448 Y N 1.515 121.670 120.300 -0.242 0.000 2.114 448 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 448 Y C 2.767 178.617 175.900 -0.084 0.000 1.165 448 Y CA 2.129 60.126 58.100 -0.171 0.000 1.148 448 Y CB -0.189 38.185 38.460 -0.144 0.000 0.972 448 Y HN 0.324 nan 8.280 nan 0.000 0.504 449 N N -0.094 118.699 118.700 0.155 0.000 2.166 449 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 449 N C 1.795 177.330 175.510 0.043 0.000 1.019 449 N CA 1.316 54.459 53.050 0.156 0.000 0.856 449 N CB -0.433 38.139 38.487 0.143 0.000 0.993 449 N HN 0.381 nan 8.380 nan 0.000 0.426 450 A N -0.066 122.739 122.820 -0.025 0.000 1.902 450 A HA -0.088 4.232 4.320 -0.002 0.000 0.217 450 A C 2.366 179.880 177.584 -0.117 0.000 1.181 450 A CA 1.597 53.603 52.037 -0.051 0.000 0.623 450 A CB -0.930 18.039 19.000 -0.051 0.000 0.818 450 A HN 0.184 nan 8.150 nan 0.000 0.443 451 V N -0.265 119.523 119.914 -0.210 0.000 2.407 451 V HA -0.235 3.885 4.120 -0.002 0.000 0.248 451 V C 2.567 178.408 176.094 -0.421 0.000 1.055 451 V CA 1.999 64.099 62.300 -0.333 0.000 1.049 451 V CB -0.695 30.868 31.823 -0.433 0.000 0.662 451 V HN 0.395 nan 8.190 nan 0.000 0.455 452 V N -0.263 119.392 119.914 -0.432 0.000 2.358 452 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 452 V C 2.291 178.260 176.094 -0.209 0.000 1.047 452 V CA 1.769 63.787 62.300 -0.470 0.000 1.035 452 V CB -0.580 30.975 31.823 -0.448 0.000 0.658 452 V HN 0.443 nan 8.190 nan 0.000 0.452 453 L N -0.546 120.670 121.223 -0.010 0.000 2.042 453 L HA -0.210 4.130 4.340 -0.002 0.000 0.210 453 L C 2.399 179.234 176.870 -0.057 0.000 1.076 453 L CA 1.771 56.619 54.840 0.015 0.000 0.749 453 L CB -0.584 41.470 42.059 -0.007 0.000 0.893 453 L HN 0.258 nan 8.230 nan 0.000 0.432 454 I N -0.205 120.310 120.570 -0.092 0.000 2.208 454 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 454 I C 2.295 178.389 176.117 -0.039 0.000 1.097 454 I CA 1.403 62.660 61.300 -0.072 0.000 1.363 454 I CB -0.264 37.643 38.000 -0.154 0.000 1.051 454 I HN 0.228 nan 8.210 nan 0.000 0.413 455 L N 0.483 121.592 121.223 -0.189 0.000 2.456 455 L HA -0.129 4.210 4.340 -0.002 0.000 0.224 455 L C 1.372 178.213 176.870 -0.048 0.000 1.148 455 L CA 0.810 55.553 54.840 -0.161 0.000 0.825 455 L CB -0.549 41.252 42.059 -0.429 0.000 0.937 455 L HN 0.360 nan 8.230 nan 0.000 0.450 456 N N -0.120 118.545 118.700 -0.059 0.000 2.214 456 N HA 0.093 4.832 4.740 -0.002 0.000 0.214 456 N C 1.276 176.784 175.510 -0.004 0.000 1.132 456 N CA 0.849 53.876 53.050 -0.038 0.000 0.856 456 N CB 1.234 39.688 38.487 -0.056 0.000 1.020 456 N HN 0.354 nan 8.380 nan 0.000 0.509 457 G N 1.149 109.971 108.800 0.037 0.000 2.179 457 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 457 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 457 G C 0.122 175.058 174.900 0.060 0.000 0.977 457 G CA -0.127 44.999 45.100 0.043 0.000 0.641 457 G HN 0.250 nan 8.290 nan 0.000 0.533 458 L N 0.580 121.820 121.223 0.030 0.000 2.461 458 L HA 0.579 4.918 4.340 -0.002 0.000 0.272 458 L C 0.879 177.827 176.870 0.130 0.000 1.197 458 L CA 0.743 55.600 54.840 0.028 0.000 0.836 458 L CB 1.182 43.126 42.059 -0.191 0.000 1.105 458 L HN 0.251 nan 8.230 nan 0.000 0.477 459 T N 0.317 115.010 114.554 0.232 0.000 2.883 459 T HA 0.565 4.914 4.350 -0.002 0.000 0.301 459 T C 0.393 175.248 174.700 0.258 0.000 1.158 459 T CA 0.242 62.481 62.100 0.231 0.000 1.007 459 T CB 1.617 70.602 68.868 0.195 0.000 1.186 459 T HN 0.926 nan 8.240 nan 0.000 0.499 460 G N 1.245 110.136 108.800 0.153 0.000 2.160 460 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.251 460 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.251 460 G C -0.362 174.466 174.900 -0.120 0.000 1.008 460 G CA 0.521 45.629 45.100 0.014 0.000 0.724 460 G HN 0.671 nan 8.290 nan 0.000 0.514 461 Y N -1.369 118.911 120.300 -0.034 0.000 2.419 461 Y HA 0.728 5.277 4.550 -0.002 0.000 0.328 461 Y C 0.571 176.437 175.900 -0.058 0.000 1.162 461 Y CA -1.139 56.924 58.100 -0.062 0.000 1.174 461 Y CB 1.614 40.033 38.460 -0.068 0.000 1.228 461 Y HN 0.158 nan 8.280 nan 0.000 0.473 462 M N 2.173 121.805 119.600 0.054 0.000 2.108 462 M HA 0.277 4.757 4.480 -0.002 0.000 0.354 462 M C 0.024 176.351 176.300 0.045 0.000 1.229 462 M CA -0.012 55.306 55.300 0.030 0.000 1.081 462 M CB 0.820 33.411 32.600 -0.014 0.000 1.606 462 M HN 0.554 nan 8.290 nan 0.000 0.467 463 S N 4.071 119.786 115.700 0.025 0.000 2.563 463 S HA 0.177 4.646 4.470 -0.002 0.000 0.294 463 S C -0.658 173.934 174.600 -0.013 0.000 1.279 463 S CA -0.270 57.926 58.200 -0.008 0.000 1.069 463 S CB -0.288 62.904 63.200 -0.014 0.000 0.828 463 S HN 0.877 nan 8.310 nan 0.000 0.497 464 C N 7.558 126.833 119.300 -0.041 0.000 2.535 464 C HA 0.718 5.177 4.460 -0.002 0.000 0.319 464 C C -1.298 173.682 174.990 -0.017 0.000 1.171 464 C CA -0.875 58.133 59.018 -0.017 0.000 1.394 464 C CB 0.327 28.043 27.740 -0.040 0.000 1.990 464 C HN 0.794 nan 8.230 nan 0.000 0.466 465 I N 5.707 126.304 120.570 0.046 0.000 2.447 465 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 465 I C 0.002 176.053 176.117 -0.109 0.000 1.023 465 I CA -0.300 61.003 61.300 0.006 0.000 1.083 465 I CB 1.423 39.456 38.000 0.054 0.000 1.245 465 I HN 0.723 nan 8.210 nan 0.000 0.434 466 K N 4.310 124.656 120.400 -0.091 0.000 2.245 466 K HA 0.453 4.772 4.320 -0.002 0.000 0.234 466 K C -0.026 176.505 176.600 -0.116 0.000 1.021 466 K CA -0.844 55.386 56.287 -0.095 0.000 0.898 466 K CB 0.847 33.340 32.500 -0.011 0.000 1.163 466 K HN 0.450 nan 8.250 nan 0.000 0.459 467 N N 1.227 119.888 118.700 -0.065 0.000 2.714 467 N HA -0.193 4.546 4.740 -0.002 0.000 0.253 467 N C 0.233 175.723 175.510 -0.033 0.000 1.024 467 N CA 0.455 53.511 53.050 0.009 0.000 0.726 467 N CB -1.461 37.099 38.487 0.122 0.000 0.908 467 N HN 0.539 nan 8.380 nan 0.000 0.542 468 L N -0.186 120.902 121.223 -0.226 0.000 2.551 468 L HA -0.076 4.263 4.340 -0.002 0.000 0.228 468 L C 2.055 179.064 176.870 0.232 0.000 1.153 468 L CA 0.736 55.375 54.840 -0.335 0.000 0.851 468 L CB -0.226 41.581 42.059 -0.420 0.000 0.959 468 L HN 0.402 nan 8.230 nan 0.000 0.451 469 N N 0.273 119.075 118.700 0.170 0.000 2.446 469 N HA -0.021 4.718 4.740 -0.002 0.000 0.179 469 N C 0.760 176.417 175.510 0.246 0.000 1.054 469 N CA 0.267 53.420 53.050 0.171 0.000 0.905 469 N CB 0.067 38.596 38.487 0.071 0.000 0.973 469 N HN 0.297 nan 8.380 nan 0.000 0.448 470 L N 0.792 122.220 121.223 0.342 0.000 2.469 470 L HA 0.339 4.678 4.340 -0.002 0.000 0.253 470 L C 1.183 178.203 176.870 0.250 0.000 1.143 470 L CA -0.801 54.201 54.840 0.271 0.000 0.804 470 L CB 0.127 42.335 42.059 0.248 0.000 1.214 470 L HN 0.111 nan 8.230 nan 0.000 0.476 471 K N 0.638 121.069 120.400 0.051 0.000 2.436 471 K HA 0.099 4.418 4.320 -0.002 0.000 0.275 471 K C -1.982 174.317 176.600 -0.502 0.000 0.999 471 K CA -0.845 55.364 56.287 -0.130 0.000 0.980 471 K CB -0.840 31.600 32.500 -0.099 0.000 0.919 471 K HN 0.404 nan 8.250 nan 0.000 0.484 472 P HA -0.227 nan 4.420 nan 0.000 0.217 472 P C 1.736 178.494 177.300 -0.903 0.000 1.151 472 P CA 1.881 63.841 63.100 -1.901 0.000 0.849 472 P CB 0.251 31.187 31.700 -1.273 0.000 0.787 473 T N -1.477 112.811 114.554 -0.443 0.000 2.803 473 T HA -0.167 4.183 4.350 -0.002 0.000 0.269 473 T C 1.177 175.828 174.700 -0.082 0.000 1.052 473 T CA 1.610 63.592 62.100 -0.196 0.000 1.136 473 T CB -0.853 67.938 68.868 -0.129 0.000 0.864 473 T HN 0.048 nan 8.240 nan 0.000 0.467 474 D N -0.447 119.912 120.400 -0.069 0.000 2.339 474 D HA 0.054 4.693 4.640 -0.002 0.000 0.217 474 D C 0.093 176.530 176.300 0.228 0.000 1.050 474 D CA -0.147 53.897 54.000 0.072 0.000 0.856 474 D CB -0.033 40.812 40.800 0.075 0.000 0.922 474 D HN 0.461 nan 8.370 nan 0.000 0.518 475 W N 1.298 122.634 121.300 0.060 0.000 2.209 475 W HA 0.167 4.826 4.660 -0.001 0.000 0.344 475 W C 0.959 177.518 176.519 0.068 0.000 1.285 475 W CA -0.676 56.708 57.345 0.065 0.000 1.267 475 W CB 0.003 29.509 29.460 0.076 0.000 1.167 475 W HN -0.201 nan 8.180 nan 0.000 0.574 476 I N 2.538 123.262 120.570 0.257 0.000 2.392 476 I HA 0.475 4.644 4.170 -0.002 0.000 0.295 476 I C 0.368 176.546 176.117 0.102 0.000 0.985 476 I CA -0.775 60.616 61.300 0.152 0.000 1.221 476 I CB 1.002 39.055 38.000 0.089 0.000 1.366 476 I HN 0.354 nan 8.210 nan 0.000 0.467 477 A N 4.002 126.867 122.820 0.074 0.000 2.356 477 A HA 0.990 5.309 4.320 -0.002 0.000 0.323 477 A C 0.021 177.333 177.584 -0.453 0.000 1.119 477 A CA 0.014 52.026 52.037 -0.042 0.000 0.790 477 A CB 1.658 20.764 19.000 0.176 0.000 1.273 477 A HN 0.940 nan 8.150 nan 0.000 0.452 478 G N -0.893 107.505 108.800 -0.670 0.000 2.513 478 G HA2 0.586 4.545 3.960 -0.002 0.000 0.182 478 G HA3 0.586 4.545 3.960 -0.002 0.000 0.182 478 G C -0.305 174.263 174.900 -0.553 0.000 1.190 478 G CA 0.401 44.869 45.100 -1.052 0.000 0.987 478 G HN 1.939 nan 8.290 nan 0.000 0.479 479 G N -1.482 107.090 108.800 -0.380 0.000 2.733 479 G HA2 0.670 4.630 3.960 -0.002 0.000 0.297 479 G HA3 0.670 4.630 3.960 -0.002 0.000 0.297 479 G C -1.879 173.074 174.900 0.088 0.000 1.422 479 G CA -0.224 44.805 45.100 -0.118 0.000 0.942 479 G HN 1.264 nan 8.290 nan 0.000 0.510 480 V N 3.258 123.264 119.914 0.154 0.000 2.444 480 V HA 0.492 4.611 4.120 -0.002 0.000 0.294 480 V C -2.043 173.919 176.094 -0.221 0.000 1.022 480 V CA -1.682 60.597 62.300 -0.034 0.000 0.850 480 V CB 2.438 34.214 31.823 -0.078 0.000 0.992 480 V HN 0.687 nan 8.190 nan 0.000 0.426 481 P HA 0.099 nan 4.420 nan 0.000 0.264 481 P C 0.922 177.952 177.300 -0.450 0.000 1.193 481 P CA 0.170 62.785 63.100 -0.807 0.000 0.763 481 P CB 1.177 32.455 31.700 -0.704 0.000 0.810 482 L N 2.843 123.825 121.223 -0.401 0.000 2.083 482 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 482 L C 2.633 179.300 176.870 -0.337 0.000 1.083 482 L CA 2.336 57.001 54.840 -0.292 0.000 0.752 482 L CB -1.381 40.536 42.059 -0.237 0.000 0.899 482 L HN 0.436 nan 8.230 nan 0.000 0.433 483 T N -1.969 112.313 114.554 -0.452 0.000 2.849 483 T HA -0.268 4.081 4.350 -0.002 0.000 0.270 483 T C 1.685 176.193 174.700 -0.321 0.000 1.066 483 T CA 1.458 63.261 62.100 -0.494 0.000 1.130 483 T CB -0.492 68.034 68.868 -0.571 0.000 0.864 483 T HN 0.518 nan 8.240 nan 0.000 0.481 484 M N 0.246 119.668 119.600 -0.297 0.000 2.476 484 M HA 0.257 4.736 4.480 -0.002 0.000 0.262 484 M C 1.413 177.638 176.300 -0.124 0.000 1.079 484 M CA 1.321 56.495 55.300 -0.209 0.000 1.104 484 M CB -0.659 31.825 32.600 -0.193 0.000 1.409 484 M HN 0.162 nan 8.290 nan 0.000 0.467 485 L N 0.414 121.559 121.223 -0.130 0.000 2.611 485 L HA 0.375 4.714 4.340 -0.002 0.000 0.229 485 L C 0.242 177.069 176.870 -0.071 0.000 1.137 485 L CA -0.252 54.536 54.840 -0.086 0.000 0.901 485 L CB -0.189 41.817 42.059 -0.088 0.000 1.098 485 L HN 0.395 nan 8.230 nan 0.000 0.456 486 M N 0.092 119.649 119.600 -0.072 0.000 2.578 486 M HA 0.342 4.821 4.480 -0.002 0.000 0.321 486 M C -0.269 176.029 176.300 -0.002 0.000 1.182 486 M CA -0.212 55.061 55.300 -0.046 0.000 0.965 486 M CB 2.021 34.578 32.600 -0.072 0.000 1.694 486 M HN 0.160 nan 8.290 nan 0.000 0.461 487 N N 0.405 119.106 118.700 0.001 0.000 3.439 487 N HA 0.646 5.385 4.740 -0.002 0.000 0.343 487 N C -1.456 174.057 175.510 0.006 0.000 1.597 487 N CA -1.013 52.045 53.050 0.013 0.000 0.733 487 N CB 1.412 39.900 38.487 0.002 0.000 1.973 487 N HN 0.373 nan 8.380 nan 0.000 0.646 488 M N 0.519 120.119 119.600 0.000 0.000 2.436 488 M HA 0.427 4.906 4.480 -0.002 0.000 0.331 488 M C -1.134 175.156 176.300 -0.017 0.000 1.135 488 M CA -0.155 55.139 55.300 -0.012 0.000 0.987 488 M CB 1.223 33.821 32.600 -0.003 0.000 1.687 488 M HN 0.723 nan 8.290 nan 0.000 0.445 489 E N 0.933 121.119 120.200 -0.023 0.000 2.321 489 E HA 0.172 4.521 4.350 -0.002 0.000 0.281 489 E C -1.480 175.105 176.600 -0.024 0.000 0.910 489 E CA -0.391 55.990 56.400 -0.030 0.000 0.770 489 E CB 2.430 32.104 29.700 -0.044 0.000 1.225 489 E HN 0.668 nan 8.360 nan 0.000 0.417 490 E N 4.185 124.372 120.200 -0.023 0.000 2.104 490 E HA 0.080 4.429 4.350 -0.002 0.000 0.278 490 E C -0.816 175.769 176.600 -0.025 0.000 1.127 490 E CA -0.169 56.226 56.400 -0.008 0.000 0.897 490 E CB 0.393 30.094 29.700 0.002 0.000 1.043 490 E HN 0.177 nan 8.360 nan 0.000 0.410 491 R N 3.759 124.255 120.500 -0.005 0.000 2.494 491 R HA 0.146 4.485 4.340 -0.002 0.000 0.305 491 R C -0.302 176.049 176.300 0.085 0.000 0.959 491 R CA -0.841 55.234 56.100 -0.040 0.000 0.864 491 R CB 0.647 30.920 30.300 -0.046 0.000 1.159 491 R HN 0.771 nan 8.270 nan 0.000 0.446 492 Y N 0.930 121.250 120.300 0.033 0.000 3.978 492 Y HA -0.382 4.167 4.550 -0.002 0.000 0.219 492 Y C 1.305 177.235 175.900 0.051 0.000 1.153 492 Y CA 0.805 58.938 58.100 0.056 0.000 1.718 492 Y CB -0.899 37.591 38.460 0.051 0.000 1.541 492 Y HN 1.068 nan 8.280 nan 0.000 0.640 493 G N -0.815 108.092 108.800 0.179 0.000 2.213 493 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.226 493 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.226 493 G C -0.097 174.856 174.900 0.088 0.000 0.992 493 G CA 0.177 45.350 45.100 0.122 0.000 0.632 493 G HN 0.440 nan 8.290 nan 0.000 0.511 494 E N 0.480 120.737 120.200 0.094 0.000 2.212 494 E HA 0.634 4.983 4.350 -0.002 0.000 0.270 494 E C 0.185 176.815 176.600 0.051 0.000 0.956 494 E CA -0.109 56.333 56.400 0.071 0.000 0.825 494 E CB 1.128 30.876 29.700 0.080 0.000 1.167 494 E HN 0.377 nan 8.360 nan 0.000 0.400 495 K N 2.975 123.399 120.400 0.040 0.000 2.231 495 K HA 0.225 4.544 4.320 -0.002 0.000 0.275 495 K C -0.486 176.122 176.600 0.015 0.000 1.105 495 K CA -0.265 56.036 56.287 0.024 0.000 0.931 495 K CB -0.161 32.353 32.500 0.023 0.000 1.296 495 K HN 0.300 nan 8.250 nan 0.000 0.446 496 K N 2.964 123.362 120.400 -0.002 0.000 2.208 496 K HA 0.463 4.782 4.320 -0.002 0.000 0.247 496 K C -2.584 173.965 176.600 -0.085 0.000 0.953 496 K CA -2.112 54.154 56.287 -0.034 0.000 0.837 496 K CB 2.283 34.785 32.500 0.003 0.000 1.131 496 K HN 0.371 nan 8.250 nan 0.000 0.431 497 P HA 0.038 nan 4.420 nan 0.000 0.281 497 P C -0.716 176.540 177.300 -0.072 0.000 1.286 497 P CA -0.265 62.728 63.100 -0.177 0.000 0.772 497 P CB 0.754 32.180 31.700 -0.456 0.000 0.862 498 V N 2.007 121.904 119.914 -0.029 0.000 3.130 498 V HA 0.503 4.622 4.120 -0.002 0.000 0.310 498 V C 0.066 176.143 176.094 -0.029 0.000 1.158 498 V CA -1.504 60.784 62.300 -0.019 0.000 1.029 498 V CB 1.882 33.689 31.823 -0.027 0.000 1.057 498 V HN 0.264 nan 8.190 nan 0.000 0.436 499 I N 2.230 122.775 120.570 -0.043 0.000 2.598 499 I HA 0.164 4.334 4.170 -0.002 0.000 0.284 499 I C 0.743 176.830 176.117 -0.050 0.000 1.140 499 I CA 0.215 61.481 61.300 -0.056 0.000 1.420 499 I CB 0.651 38.610 38.000 -0.068 0.000 1.387 499 I HN 0.733 nan 8.210 nan 0.000 0.553 500 K N 7.725 128.100 120.400 -0.042 0.000 2.316 500 K HA 0.165 4.484 4.320 -0.002 0.000 0.289 500 K C -0.236 176.348 176.600 -0.027 0.000 1.070 500 K CA -0.543 55.725 56.287 -0.033 0.000 0.928 500 K CB 0.491 32.977 32.500 -0.024 0.000 1.039 500 K HN 0.412 nan 8.250 nan 0.000 0.480 501 K N 2.039 122.425 120.400 -0.022 0.000 2.524 501 K HA -0.030 4.289 4.320 -0.002 0.000 0.279 501 K C -0.337 176.277 176.600 0.024 0.000 0.993 501 K CA -0.015 56.272 56.287 -0.001 0.000 1.030 501 K CB 0.662 33.168 32.500 0.010 0.000 0.891 501 K HN 0.586 nan 8.250 nan 0.000 0.488 502 A N 4.991 127.838 122.820 0.045 0.000 2.260 502 A HA 0.367 4.686 4.320 -0.002 0.000 0.312 502 A C -0.145 177.560 177.584 0.201 0.000 1.321 502 A CA -0.734 51.348 52.037 0.075 0.000 0.928 502 A CB 0.078 19.093 19.000 0.024 0.000 1.158 502 A HN 0.615 nan 8.150 nan 0.000 0.542 503 L N 2.072 123.361 121.223 0.109 0.000 2.440 503 L HA 0.444 4.783 4.340 -0.002 0.000 0.262 503 L C 0.194 177.013 176.870 -0.085 0.000 1.072 503 L CA -1.263 53.569 54.840 -0.014 0.000 0.798 503 L CB 0.754 42.820 42.059 0.012 0.000 1.307 503 L HN 0.325 nan 8.230 nan 0.000 0.475 504 V N 0.745 120.453 119.914 -0.344 0.000 2.540 504 V HA -0.090 4.029 4.120 -0.002 0.000 0.297 504 V C 0.152 176.169 176.094 -0.129 0.000 1.024 504 V CA 0.180 62.351 62.300 -0.215 0.000 1.105 504 V CB 0.341 31.988 31.823 -0.293 0.000 0.938 504 V HN 0.606 nan 8.190 nan 0.000 0.482 505 D N 4.653 125.035 120.400 -0.031 0.000 2.338 505 D HA 0.110 4.749 4.640 -0.002 0.000 0.255 505 D C 0.960 177.203 176.300 -0.095 0.000 1.237 505 D CA 0.034 54.010 54.000 -0.040 0.000 0.883 505 D CB 0.970 41.781 40.800 0.019 0.000 1.087 505 D HN 0.475 nan 8.370 nan 0.000 0.485 506 L N 2.757 123.850 121.223 -0.216 0.000 2.549 506 L HA -0.045 4.294 4.340 -0.002 0.000 0.229 506 L C 1.454 178.358 176.870 0.056 0.000 1.158 506 L CA 0.605 55.232 54.840 -0.354 0.000 0.842 506 L CB -0.045 41.782 42.059 -0.385 0.000 0.952 506 L HN 0.315 nan 8.230 nan 0.000 0.452 507 E N 0.060 120.293 120.200 0.055 0.000 2.481 507 E HA 0.141 4.490 4.350 -0.002 0.000 0.198 507 E C 0.874 177.539 176.600 0.109 0.000 1.027 507 E CA -0.120 56.335 56.400 0.093 0.000 0.900 507 E CB 0.468 30.195 29.700 0.046 0.000 0.993 507 E HN 0.284 nan 8.360 nan 0.000 0.482 508 G N -0.484 108.395 108.800 0.132 0.000 2.502 508 G HA2 0.173 4.132 3.960 -0.002 0.000 0.305 508 G HA3 0.173 4.132 3.960 -0.002 0.000 0.305 508 G C 0.456 175.443 174.900 0.146 0.000 1.190 508 G CA -0.528 44.642 45.100 0.116 0.000 0.933 508 G HN 0.079 nan 8.290 nan 0.000 0.503 509 R N 0.382 120.944 120.500 0.102 0.000 2.073 509 R HA -0.039 4.300 4.340 -0.002 0.000 0.229 509 R C -0.482 175.886 176.300 0.114 0.000 1.120 509 R CA 1.270 57.423 56.100 0.088 0.000 0.967 509 R CB -0.736 29.599 30.300 0.059 0.000 0.862 509 R HN 0.365 nan 8.270 nan 0.000 0.436 510 P HA -0.192 nan 4.420 nan 0.000 0.216 510 P C 0.941 178.379 177.300 0.231 0.000 1.153 510 P CA 1.186 64.391 63.100 0.174 0.000 0.858 510 P CB -0.014 31.793 31.700 0.179 0.000 0.789 511 F N 0.856 120.875 119.950 0.114 0.000 2.098 511 F HA -0.060 4.466 4.527 -0.001 0.000 0.294 511 F C 1.973 177.853 175.800 0.134 0.000 1.107 511 F CA 1.478 59.568 58.000 0.149 0.000 1.234 511 F CB -0.576 38.484 39.000 0.101 0.000 1.002 511 F HN -0.295 nan 8.300 nan 0.000 0.472 512 K N -0.133 120.295 120.400 0.048 0.000 2.089 512 K HA -0.303 4.016 4.320 -0.002 0.000 0.210 512 K C 2.036 178.534 176.600 -0.170 0.000 1.048 512 K CA 2.077 58.310 56.287 -0.090 0.000 0.926 512 K CB -0.338 32.169 32.500 0.012 0.000 0.714 512 K HN 0.247 nan 8.250 nan 0.000 0.448 513 E N 0.546 120.707 120.200 -0.066 0.000 2.072 513 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 513 E C 1.685 178.204 176.600 -0.136 0.000 0.982 513 E CA 0.926 57.289 56.400 -0.062 0.000 0.803 513 E CB -0.293 29.436 29.700 0.048 0.000 0.755 513 E HN 0.239 nan 8.360 nan 0.000 0.453 514 F N 0.427 120.242 119.950 -0.224 0.000 2.091 514 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 514 F C 1.942 177.421 175.800 -0.535 0.000 1.103 514 F CA 1.563 59.367 58.000 -0.327 0.000 1.228 514 F CB -0.636 38.266 39.000 -0.162 0.000 0.984 514 F HN -0.036 nan 8.300 nan 0.000 0.477 515 V N 0.713 120.153 119.914 -0.790 0.000 2.343 515 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 515 V C 2.777 178.482 176.094 -0.648 0.000 1.051 515 V CA 2.725 64.528 62.300 -0.828 0.000 1.036 515 V CB -1.741 29.680 31.823 -0.670 0.000 0.654 515 V HN 0.501 nan 8.190 nan 0.000 0.451 516 K N -0.080 120.018 120.400 -0.503 0.000 2.211 516 K HA -0.181 4.138 4.320 -0.002 0.000 0.204 516 K C 1.649 177.933 176.600 -0.526 0.000 1.047 516 K CA 1.937 57.981 56.287 -0.405 0.000 0.935 516 K CB -0.541 31.793 32.500 -0.276 0.000 0.728 516 K HN 0.666 nan 8.250 nan 0.000 0.452 517 N N -0.884 117.323 118.700 -0.821 0.000 2.257 517 N HA -0.022 4.717 4.740 -0.002 0.000 0.200 517 N C 1.791 176.409 175.510 -1.487 0.000 1.163 517 N CA 0.602 52.966 53.050 -1.143 0.000 0.891 517 N CB 0.412 38.070 38.487 -1.383 0.000 1.067 517 N HN 0.646 nan 8.380 nan 0.000 0.497 518 R N 1.082 120.778 120.500 -1.339 0.000 2.152 518 R HA -0.025 4.314 4.340 -0.002 0.000 0.232 518 R C 0.637 176.635 176.300 -0.503 0.000 1.117 518 R CA 1.307 56.804 56.100 -1.004 0.000 0.981 518 R CB -0.249 29.313 30.300 -1.229 0.000 0.870 518 R HN -0.053 nan 8.270 nan 0.000 0.451 519 D N 1.528 121.648 120.400 -0.466 0.000 2.117 519 D HA -0.095 4.544 4.640 -0.002 0.000 0.198 519 D C 1.650 177.836 176.300 -0.191 0.000 0.982 519 D CA 1.335 55.179 54.000 -0.259 0.000 0.828 519 D CB -0.070 40.593 40.800 -0.229 0.000 0.967 519 D HN 0.388 nan 8.370 nan 0.000 0.464 520 K N 0.082 120.324 120.400 -0.264 0.000 2.097 520 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 520 K C 2.051 178.674 176.600 0.039 0.000 1.049 520 K CA 0.845 57.055 56.287 -0.128 0.000 0.933 520 K CB -0.108 32.302 32.500 -0.150 0.000 0.717 520 K HN 0.219 nan 8.250 nan 0.000 0.442 521 W N 0.710 121.916 121.300 -0.157 0.000 2.519 521 W HA 0.109 4.768 4.660 -0.002 0.000 0.266 521 W C 2.280 178.745 176.519 -0.089 0.000 1.253 521 W CA 0.204 57.467 57.345 -0.136 0.000 1.274 521 W CB -0.897 28.504 29.460 -0.099 0.000 1.114 521 W HN 0.132 nan 8.180 nan 0.000 0.596 522 A N 0.183 123.089 122.820 0.143 0.000 1.854 522 A HA -0.059 4.260 4.320 -0.002 0.000 0.214 522 A C 2.046 179.673 177.584 0.072 0.000 1.192 522 A CA 1.340 53.448 52.037 0.118 0.000 0.611 522 A CB -0.790 18.256 19.000 0.076 0.000 0.832 522 A HN 0.208 nan 8.150 nan 0.000 0.442 523 L N -0.690 120.550 121.223 0.028 0.000 2.513 523 L HA 0.146 4.485 4.340 -0.002 0.000 0.222 523 L C 0.127 176.983 176.870 -0.023 0.000 1.096 523 L CA -0.189 54.656 54.840 0.008 0.000 0.857 523 L CB -0.250 41.810 42.059 0.002 0.000 1.026 523 L HN 0.285 nan 8.230 nan 0.000 0.469 524 N N 0.394 119.074 118.700 -0.032 0.000 2.483 524 N HA 0.255 4.994 4.740 -0.002 0.000 0.285 524 N C -0.593 174.821 175.510 -0.159 0.000 1.210 524 N CA -0.474 52.541 53.050 -0.059 0.000 0.931 524 N CB 0.882 39.353 38.487 -0.027 0.000 1.220 524 N HN -0.043 nan 8.380 nan 0.000 0.542 525 N N 1.492 120.080 118.700 -0.185 0.000 2.817 525 N HA 0.260 5.000 4.740 -0.002 0.000 0.234 525 N C -0.290 174.989 175.510 -0.385 0.000 1.066 525 N CA -0.021 52.774 53.050 -0.424 0.000 0.926 525 N CB 0.667 39.091 38.487 -0.106 0.000 1.176 525 N HN 0.366 nan 8.380 nan 0.000 0.506 526 L N 1.601 122.554 121.223 -0.450 0.000 3.154 526 L HA 0.329 4.668 4.340 -0.002 0.000 0.266 526 L C -0.171 176.550 176.870 -0.248 0.000 1.300 526 L CA -0.525 54.188 54.840 -0.211 0.000 1.028 526 L CB -0.395 41.634 42.059 -0.051 0.000 1.412 526 L HN 0.310 nan 8.230 nan 0.000 0.564 527 Y N 0.926 121.103 120.300 -0.206 0.000 2.712 527 Y HA 0.055 4.604 4.550 -0.002 0.000 0.333 527 Y C 0.683 176.095 175.900 -0.815 0.000 1.225 527 Y CA -0.330 57.505 58.100 -0.441 0.000 1.499 527 Y CB 0.380 38.628 38.460 -0.353 0.000 1.288 527 Y HN 0.108 nan 8.280 nan 0.000 0.575 528 L N 3.923 124.727 121.223 -0.699 0.000 2.360 528 L HA 0.330 4.669 4.340 -0.002 0.000 0.271 528 L C -0.906 175.540 176.870 -0.707 0.000 1.057 528 L CA -0.866 53.520 54.840 -0.757 0.000 0.803 528 L CB 0.825 42.460 42.059 -0.707 0.000 1.207 528 L HN 0.628 nan 8.230 nan 0.000 0.445 529 Y N 1.677 121.895 120.300 -0.138 0.000 2.863 529 Y HA 0.277 4.826 4.550 -0.002 0.000 0.348 529 Y C -1.761 174.065 175.900 -0.123 0.000 1.028 529 Y CA -2.112 55.915 58.100 -0.122 0.000 1.213 529 Y CB 0.262 38.665 38.460 -0.094 0.000 1.120 529 Y HN 0.428 nan 8.280 nan 0.000 0.598 530 P HA 0.214 nan 4.420 nan 0.000 0.272 530 P C 0.296 177.566 177.300 -0.050 0.000 1.223 530 P CA 0.035 63.097 63.100 -0.064 0.000 0.784 530 P CB 1.680 33.318 31.700 -0.103 0.000 0.923 531 G N 1.096 109.858 108.800 -0.063 0.000 2.753 531 G HA2 0.573 4.532 3.960 -0.002 0.000 0.285 531 G HA3 0.573 4.532 3.960 -0.002 0.000 0.285 531 G C -2.771 172.078 174.900 -0.085 0.000 1.344 531 G CA -1.557 43.504 45.100 -0.065 0.000 1.050 531 G HN 0.312 nan 8.290 nan 0.000 0.532 532 P HA 0.213 nan 4.420 nan 0.000 0.269 532 P C 0.047 177.287 177.300 -0.100 0.000 1.209 532 P CA -0.473 62.577 63.100 -0.084 0.000 0.776 532 P CB 0.778 32.441 31.700 -0.062 0.000 0.876 533 V N 3.694 123.534 119.914 -0.123 0.000 2.644 533 V HA -0.067 4.052 4.120 -0.002 0.000 0.305 533 V C 0.659 176.590 176.094 -0.273 0.000 1.053 533 V CA 0.622 62.784 62.300 -0.231 0.000 1.186 533 V CB -0.370 31.296 31.823 -0.261 0.000 0.895 533 V HN 0.466 nan 8.190 nan 0.000 0.490 534 Q N 3.636 123.217 119.800 -0.364 0.000 2.274 534 Q HA 0.418 4.757 4.340 -0.002 0.000 0.260 534 Q C -0.707 174.972 176.000 -0.535 0.000 0.974 534 Q CA -0.435 55.218 55.803 -0.251 0.000 0.876 534 Q CB 1.795 30.470 28.738 -0.106 0.000 1.297 534 Q HN 0.761 nan 8.270 nan 0.000 0.446 535 Y N -0.154 119.959 120.300 -0.311 0.000 2.527 535 Y HA 0.319 4.868 4.550 -0.002 0.000 0.247 535 Y C -0.328 174.988 175.900 -0.973 0.000 1.138 535 Y CA -0.117 57.564 58.100 -0.699 0.000 1.228 535 Y CB 0.805 38.703 38.460 -0.936 0.000 1.252 535 Y HN 0.375 nan 8.280 nan 0.000 0.531 536 F N -0.244 119.753 119.950 0.078 0.000 2.578 536 F HA 0.769 5.295 4.527 -0.001 0.000 0.311 536 F C 0.600 176.410 175.800 0.017 0.000 1.094 536 F CA -0.945 57.078 58.000 0.038 0.000 0.923 536 F CB 2.029 41.049 39.000 0.033 0.000 1.230 536 F HN 0.005 nan 8.300 nan 0.000 0.450 537 G N 0.611 109.513 108.800 0.171 0.000 2.280 537 G HA2 0.177 4.137 3.960 -0.002 0.000 0.277 537 G HA3 0.177 4.137 3.960 -0.002 0.000 0.277 537 G C -0.918 174.012 174.900 0.050 0.000 1.288 537 G CA -0.707 44.449 45.100 0.094 0.000 1.075 537 G HN 1.144 nan 8.290 nan 0.000 0.480 538 S N 0.303 116.020 115.700 0.028 0.000 2.544 538 S HA 0.389 4.858 4.470 -0.002 0.000 0.290 538 S C 1.574 176.177 174.600 0.006 0.000 1.276 538 S CA 0.893 59.102 58.200 0.015 0.000 1.075 538 S CB 1.365 64.569 63.200 0.007 0.000 0.849 538 S HN 1.542 nan 8.310 nan 0.000 0.494 539 S N 2.152 117.858 115.700 0.010 0.000 2.413 539 S HA -0.227 4.242 4.470 -0.002 0.000 0.237 539 S C 1.739 176.338 174.600 -0.002 0.000 1.044 539 S CA 1.751 59.955 58.200 0.006 0.000 1.024 539 S CB -0.482 62.725 63.200 0.011 0.000 0.829 539 S HN 0.918 nan 8.310 nan 0.000 0.475 540 E N 0.276 120.474 120.200 -0.003 0.000 2.077 540 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 540 E C 1.907 178.494 176.600 -0.022 0.000 0.989 540 E CA 1.075 57.471 56.400 -0.007 0.000 0.800 540 E CB -0.080 29.616 29.700 -0.006 0.000 0.746 540 E HN 0.525 nan 8.360 nan 0.000 0.452 541 I N -0.080 120.473 120.570 -0.028 0.000 2.277 541 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 541 I C 2.291 178.361 176.117 -0.078 0.000 1.094 541 I CA 0.411 61.682 61.300 -0.049 0.000 1.393 541 I CB 0.012 37.987 38.000 -0.040 0.000 1.078 541 I HN 0.017 nan 8.210 nan 0.000 0.417 542 V N 0.307 120.175 119.914 -0.077 0.000 2.453 542 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 542 V C 1.120 177.153 176.094 -0.103 0.000 1.048 542 V CA 1.653 63.875 62.300 -0.130 0.000 1.049 542 V CB -0.459 31.295 31.823 -0.115 0.000 0.672 542 V HN 0.373 nan 8.190 nan 0.000 0.457 543 D N -0.286 120.093 120.400 -0.035 0.000 2.427 543 D HA 0.124 4.763 4.640 -0.002 0.000 0.224 543 D C 0.623 176.940 176.300 0.029 0.000 1.157 543 D CA -0.046 53.971 54.000 0.028 0.000 0.828 543 D CB 0.311 41.144 40.800 0.055 0.000 0.974 543 D HN 0.449 nan 8.370 nan 0.000 0.498 544 E N 1.559 121.742 120.200 -0.028 0.000 2.436 544 E HA 0.091 4.440 4.350 -0.002 0.000 0.262 544 E C 0.164 176.708 176.600 -0.093 0.000 1.063 544 E CA 0.047 56.414 56.400 -0.055 0.000 0.944 544 E CB 0.509 30.162 29.700 -0.079 0.000 0.950 544 E HN 0.286 nan 8.360 nan 0.000 0.444 545 I N -1.118 119.364 120.570 -0.146 0.000 3.264 545 I HA 0.571 4.740 4.170 -0.002 0.000 0.309 545 I C -0.036 175.946 176.117 -0.224 0.000 1.099 545 I CA -1.093 60.027 61.300 -0.300 0.000 0.989 545 I CB 1.613 39.369 38.000 -0.406 0.000 1.250 545 I HN 0.523 nan 8.210 nan 0.000 0.478 546 T N -0.790 113.615 114.554 -0.249 0.000 2.900 546 T HA 0.151 4.500 4.350 -0.002 0.000 0.307 546 T C 0.810 175.478 174.700 -0.053 0.000 1.065 546 T CA -0.324 61.700 62.100 -0.126 0.000 1.105 546 T CB 0.926 69.778 68.868 -0.027 0.000 0.979 546 T HN 0.667 nan 8.240 nan 0.000 0.544 547 E N 1.543 121.738 120.200 -0.009 0.000 2.072 547 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 547 E C 2.398 179.038 176.600 0.066 0.000 0.985 547 E CA 1.467 57.887 56.400 0.033 0.000 0.801 547 E CB -1.151 28.586 29.700 0.061 0.000 0.750 547 E HN 0.830 nan 8.360 nan 0.000 0.452 548 T N 2.039 116.661 114.554 0.115 0.000 2.685 548 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 548 T C 1.863 176.598 174.700 0.058 0.000 1.034 548 T CA 1.360 63.537 62.100 0.129 0.000 1.149 548 T CB -0.278 68.727 68.868 0.228 0.000 0.860 548 T HN 0.020 nan 8.240 nan 0.000 0.449 549 L N 0.563 121.803 121.223 0.028 0.000 2.179 549 L HA 0.128 4.467 4.340 -0.002 0.000 0.208 549 L C 2.159 179.012 176.870 -0.028 0.000 1.096 549 L CA 1.606 56.426 54.840 -0.033 0.000 0.779 549 L CB -0.369 41.626 42.059 -0.106 0.000 0.922 549 L HN 0.106 nan 8.230 nan 0.000 0.443 550 K N -0.648 119.742 120.400 -0.018 0.000 2.002 550 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 550 K C 2.039 178.648 176.600 0.014 0.000 1.048 550 K CA 1.657 57.942 56.287 -0.003 0.000 0.930 550 K CB -0.418 32.082 32.500 0.000 0.000 0.714 550 K HN 0.264 nan 8.250 nan 0.000 0.438 551 L N 1.251 122.491 121.223 0.029 0.000 2.079 551 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 551 L C 2.288 179.175 176.870 0.029 0.000 1.081 551 L CA 1.436 56.299 54.840 0.039 0.000 0.752 551 L CB -0.373 41.724 42.059 0.064 0.000 0.896 551 L HN 0.275 nan 8.230 nan 0.000 0.433 552 E N -0.316 119.895 120.200 0.018 0.000 2.076 552 E HA 0.022 4.371 4.350 -0.002 0.000 0.190 552 E C 0.681 177.276 176.600 -0.008 0.000 0.979 552 E CA 0.456 56.858 56.400 0.003 0.000 0.807 552 E CB 0.164 29.855 29.700 -0.014 0.000 0.761 552 E HN 0.370 nan 8.360 nan 0.000 0.454 553 L N 0.000 121.216 121.223 -0.011 0.000 2.949 553 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 553 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 553 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 553 L HN 0.000 nan 8.230 nan 0.000 0.502