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 3uag_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYQGKNVVI IGLGLTGLSC VDFFLARGVT PRVMDTRMTP PGLDKLPEAV DATA SEQUENCE ERHTGSLNDE WLMAADLIVA SPGIALAHPS LSAAADAGIE IVGDIELFCR DATA SEQUENCE EAQAPIVAIT GSNGKSTVTT LVGEMAKAAG VNVGVGGNIG LPALMLLDDE DATA SEQUENCE CELYVLELSS FQLETTSSLQ AVAATILNVT EDHMDRYPFG LQQYRAAXLR DATA SEQUENCE IYENAKVCVV NADDALTMPI XXXXERCVSF GVNMGDYHLN HXXXETWLRV DATA SEQUENCE KGEKVLNVKE MKLSGQHNYT NALAALALAD AAGLPRASSL KALTTFTGLP DATA SEQUENCE HRFEVVLEHN GVRWINDSKA TNVGSTEAAL NGLHVDGTLH LLLGGDGKSA DATA SEQUENCE DFSPLARYLN GDNVRLYCFG RDGAQLAALR PEVAEQTETM EQAMRLLAPR DATA SEQUENCE VQPGDMVLLS PACASLDQFK NFEQRGNEFA RLAKELG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.333 177.584 -0.418 0.000 1.274 1 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 1 A CB 0.000 18.859 19.000 -0.236 0.000 0.831 2 D N -1.185 118.898 120.400 -0.528 0.000 2.505 2 D HA 0.707 5.352 4.640 0.008 0.000 0.249 2 D C -0.866 175.119 176.300 -0.524 0.000 1.082 2 D CA -0.078 53.654 54.000 -0.445 0.000 0.839 2 D CB 0.986 41.672 40.800 -0.190 0.000 1.317 2 D HN 0.369 nan 8.370 nan 0.000 0.497 3 Y N 0.719 121.075 120.300 0.093 0.000 2.527 3 Y HA 0.255 4.810 4.550 0.008 0.000 0.247 3 Y C 0.795 176.745 175.900 0.083 0.000 1.138 3 Y CA -0.426 57.755 58.100 0.135 0.000 1.228 3 Y CB 0.206 38.845 38.460 0.299 0.000 1.252 3 Y HN 0.298 nan 8.280 nan 0.000 0.531 4 Q N 0.812 120.693 119.800 0.135 0.000 2.315 4 Q HA 0.154 4.499 4.340 0.008 0.000 0.289 4 Q C 1.286 177.321 176.000 0.059 0.000 1.044 4 Q CA 1.554 57.408 55.803 0.085 0.000 0.920 4 Q CB 0.735 29.495 28.738 0.037 0.000 1.214 4 Q HN 0.762 nan 8.270 nan 0.000 0.392 5 G N 2.845 111.672 108.800 0.045 0.000 2.189 5 G HA2 -0.247 3.718 3.960 0.008 0.000 0.267 5 G HA3 -0.247 3.718 3.960 0.008 0.000 0.267 5 G C 0.065 174.976 174.900 0.017 0.000 0.975 5 G CA 0.293 45.405 45.100 0.021 0.000 0.644 5 G HN 0.443 nan 8.290 nan 0.000 0.537 6 K N 0.502 120.927 120.400 0.042 0.000 2.237 6 K HA 0.213 4.538 4.320 0.008 0.000 0.270 6 K C 0.140 176.718 176.600 -0.037 0.000 1.015 6 K CA -0.636 55.666 56.287 0.024 0.000 0.949 6 K CB 0.728 33.280 32.500 0.086 0.000 0.976 6 K HN 0.375 nan 8.250 nan 0.000 0.472 7 N N 1.330 119.993 118.700 -0.061 0.000 2.415 7 N HA 0.128 4.873 4.740 0.008 0.000 0.246 7 N C -1.234 174.186 175.510 -0.150 0.000 1.078 7 N CA -0.351 52.631 53.050 -0.112 0.000 0.942 7 N CB 0.532 38.960 38.487 -0.099 0.000 1.140 7 N HN 0.106 nan 8.380 nan 0.000 0.501 8 V N 4.042 123.817 119.914 -0.233 0.000 2.417 8 V HA 0.362 4.487 4.120 0.008 0.000 0.291 8 V C -0.178 175.735 176.094 -0.301 0.000 1.024 8 V CA -0.726 61.366 62.300 -0.346 0.000 0.861 8 V CB 1.571 32.976 31.823 -0.697 0.000 0.985 8 V HN 0.305 nan 8.190 nan 0.000 0.436 9 V N 6.627 126.413 119.914 -0.214 0.000 2.409 9 V HA 0.507 4.632 4.120 0.008 0.000 0.291 9 V C -0.200 175.842 176.094 -0.086 0.000 1.020 9 V CA -0.418 61.815 62.300 -0.113 0.000 0.848 9 V CB 1.781 33.593 31.823 -0.019 0.000 0.990 9 V HN 0.681 nan 8.190 nan 0.000 0.430 10 I N 5.769 126.314 120.570 -0.042 0.000 2.359 10 I HA 0.461 4.636 4.170 0.008 0.000 0.294 10 I C -0.364 175.772 176.117 0.033 0.000 0.987 10 I CA -0.283 61.015 61.300 -0.003 0.000 1.225 10 I CB 1.542 39.561 38.000 0.031 0.000 1.366 10 I HN 0.427 nan 8.210 nan 0.000 0.466 11 I N 5.523 126.100 120.570 0.011 0.000 2.339 11 I HA 0.649 4.824 4.170 0.008 0.000 0.290 11 I C 0.330 176.449 176.117 0.002 0.000 0.994 11 I CA -0.335 60.966 61.300 0.001 0.000 1.191 11 I CB 1.401 39.377 38.000 -0.042 0.000 1.343 11 I HN 0.797 nan 8.210 nan 0.000 0.458 12 G N 5.811 114.619 108.800 0.013 0.000 3.326 12 G HA2 -0.080 3.884 3.960 0.008 0.000 0.681 12 G HA3 -0.080 3.884 3.960 0.008 0.000 0.681 12 G C -0.874 174.045 174.900 0.031 0.000 1.255 12 G CA -0.948 44.160 45.100 0.013 0.000 0.976 12 G HN 0.564 nan 8.290 nan 0.000 0.563 13 L N 2.736 123.977 121.223 0.030 0.000 3.108 13 L HA 0.453 4.798 4.340 0.008 0.000 0.251 13 L C 1.448 178.337 176.870 0.031 0.000 1.315 13 L CA 0.349 55.211 54.840 0.037 0.000 1.048 13 L CB -0.067 42.014 42.059 0.037 0.000 1.432 13 L HN 0.784 nan 8.230 nan 0.000 0.543 14 G N -0.776 108.043 108.800 0.031 0.000 2.849 14 G HA2 0.289 4.254 3.960 0.008 0.000 0.174 14 G HA3 0.289 4.254 3.960 0.008 0.000 0.174 14 G C 0.853 175.773 174.900 0.032 0.000 1.370 14 G CA -0.496 44.623 45.100 0.031 0.000 1.040 14 G HN 0.091 nan 8.290 nan 0.000 0.582 15 L N -0.370 120.872 121.223 0.031 0.000 2.027 15 L HA -0.075 4.270 4.340 0.008 0.000 0.206 15 L C 3.218 180.105 176.870 0.028 0.000 1.074 15 L CA 1.667 56.525 54.840 0.029 0.000 0.745 15 L CB -0.857 41.218 42.059 0.027 0.000 0.898 15 L HN 0.458 nan 8.230 nan 0.000 0.433 16 T N -0.078 114.491 114.554 0.026 0.000 2.652 16 T HA -0.151 4.204 4.350 0.008 0.000 0.267 16 T C 1.874 176.591 174.700 0.029 0.000 1.039 16 T CA 1.500 63.611 62.100 0.018 0.000 1.153 16 T CB -0.718 68.159 68.868 0.016 0.000 0.863 16 T HN 0.558 nan 8.240 nan 0.000 0.428 17 G N 1.240 110.062 108.800 0.037 0.000 2.440 17 G HA2 -0.155 3.810 3.960 0.008 0.000 0.218 17 G HA3 -0.155 3.810 3.960 0.008 0.000 0.218 17 G C 1.513 176.454 174.900 0.068 0.000 1.154 17 G CA 0.586 45.718 45.100 0.053 0.000 0.767 17 G HN 0.445 nan 8.290 nan 0.000 0.552 18 L N 1.381 122.638 121.223 0.057 0.000 2.093 18 L HA -0.076 4.269 4.340 0.008 0.000 0.208 18 L C 3.289 180.202 176.870 0.071 0.000 1.085 18 L CA 1.405 56.282 54.840 0.063 0.000 0.755 18 L CB -0.329 41.759 42.059 0.049 0.000 0.904 18 L HN 0.442 nan 8.230 nan 0.000 0.435 19 S N -1.399 114.336 115.700 0.058 0.000 2.402 19 S HA -0.176 4.298 4.470 0.008 0.000 0.229 19 S C 2.065 176.713 174.600 0.081 0.000 1.021 19 S CA 1.023 59.259 58.200 0.059 0.000 0.974 19 S CB -0.840 62.378 63.200 0.030 0.000 0.800 19 S HN 0.435 nan 8.310 nan 0.000 0.484 20 C N 1.036 120.386 119.300 0.082 0.000 2.466 20 C HA 0.105 4.570 4.460 0.008 0.000 0.278 20 C C 2.764 177.934 174.990 0.299 0.000 1.288 20 C CA 0.479 59.584 59.018 0.144 0.000 1.722 20 C CB -1.368 26.471 27.740 0.166 0.000 2.017 20 C HN 0.528 nan 8.230 nan 0.000 0.488 21 V N 1.550 121.598 119.914 0.223 0.000 2.255 21 V HA -0.252 3.873 4.120 0.008 0.000 0.247 21 V C 2.154 178.360 176.094 0.187 0.000 1.051 21 V CA 2.432 64.860 62.300 0.213 0.000 1.018 21 V CB -0.744 31.157 31.823 0.129 0.000 0.641 21 V HN 0.464 nan 8.190 nan 0.000 0.445 22 D N -0.706 119.775 120.400 0.136 0.000 2.123 22 D HA -0.204 4.441 4.640 0.008 0.000 0.196 22 D C 1.856 178.211 176.300 0.092 0.000 0.992 22 D CA 1.431 55.491 54.000 0.100 0.000 0.833 22 D CB -0.393 40.457 40.800 0.083 0.000 0.954 22 D HN 0.482 nan 8.370 nan 0.000 0.455 23 F N 0.369 120.271 119.950 -0.079 0.000 2.095 23 F HA -0.231 4.301 4.527 0.008 0.000 0.298 23 F C 2.010 177.611 175.800 -0.331 0.000 1.104 23 F CA 1.413 59.275 58.000 -0.231 0.000 1.232 23 F CB -0.313 38.465 39.000 -0.371 0.000 0.987 23 F HN -0.156 nan 8.300 nan 0.000 0.475 24 F N 0.307 120.333 119.950 0.127 0.000 2.163 24 F HA -0.101 4.431 4.527 0.008 0.000 0.297 24 F C 2.214 177.976 175.800 -0.063 0.000 1.094 24 F CA 1.185 59.174 58.000 -0.019 0.000 1.290 24 F CB -0.964 38.060 39.000 0.041 0.000 1.017 24 F HN -0.080 nan 8.300 nan 0.000 0.483 25 L N -0.408 120.883 121.223 0.113 0.000 2.042 25 L HA -0.229 4.115 4.340 0.008 0.000 0.210 25 L C 2.585 179.449 176.870 -0.010 0.000 1.076 25 L CA 1.248 56.122 54.840 0.056 0.000 0.749 25 L CB -0.993 41.099 42.059 0.056 0.000 0.893 25 L HN 0.138 nan 8.230 nan 0.000 0.432 26 A N -0.378 122.404 122.820 -0.063 0.000 2.172 26 A HA -0.119 4.206 4.320 0.008 0.000 0.216 26 A C 2.123 179.626 177.584 -0.134 0.000 1.154 26 A CA 1.032 53.013 52.037 -0.093 0.000 0.701 26 A CB -0.360 18.574 19.000 -0.110 0.000 0.789 26 A HN 0.339 nan 8.150 nan 0.000 0.465 27 R N -1.568 118.832 120.500 -0.168 0.000 2.468 27 R HA 0.284 4.629 4.340 0.008 0.000 0.280 27 R C 1.044 177.326 176.300 -0.029 0.000 0.963 27 R CA 0.582 56.596 56.100 -0.143 0.000 1.083 27 R CB 0.206 30.356 30.300 -0.250 0.000 1.200 27 R HN 0.570 nan 8.270 nan 0.000 0.541 28 G N 0.461 109.256 108.800 -0.008 0.000 2.143 28 G HA2 -0.239 3.726 3.960 0.008 0.000 0.248 28 G HA3 -0.239 3.726 3.960 0.008 0.000 0.248 28 G C -0.135 174.796 174.900 0.051 0.000 0.991 28 G CA 0.192 45.303 45.100 0.018 0.000 0.689 28 G HN 0.152 nan 8.290 nan 0.000 0.522 29 V N 0.934 120.906 119.914 0.096 0.000 2.409 29 V HA 0.581 4.705 4.120 0.008 0.000 0.291 29 V C 0.424 176.578 176.094 0.100 0.000 1.020 29 V CA -0.308 62.065 62.300 0.120 0.000 0.848 29 V CB 1.858 33.824 31.823 0.239 0.000 0.990 29 V HN 0.267 nan 8.190 nan 0.000 0.430 30 T N 7.852 122.422 114.554 0.027 0.000 2.727 30 T HA 0.391 4.745 4.350 0.008 0.000 0.298 30 T C -2.115 172.547 174.700 -0.065 0.000 0.942 30 T CA -0.682 61.418 62.100 -0.000 0.000 0.997 30 T CB 1.055 69.909 68.868 -0.023 0.000 0.917 30 T HN 0.550 nan 8.240 nan 0.000 0.487 31 P HA 0.476 nan 4.420 nan 0.000 0.280 31 P C -0.574 176.635 177.300 -0.152 0.000 1.272 31 P CA -0.965 62.032 63.100 -0.172 0.000 0.819 31 P CB 1.450 33.039 31.700 -0.185 0.000 1.122 32 R N -0.356 120.017 120.500 -0.213 0.000 2.664 32 R HA 0.698 5.043 4.340 0.008 0.000 0.286 32 R C -0.868 175.441 176.300 0.015 0.000 0.967 32 R CA -1.124 54.849 56.100 -0.213 0.000 0.933 32 R CB 2.057 31.940 30.300 -0.695 0.000 1.146 32 R HN 0.293 nan 8.270 nan 0.000 0.468 33 V N 4.375 124.411 119.914 0.203 0.000 2.789 33 V HA 0.652 4.777 4.120 0.008 0.000 0.311 33 V C -0.825 175.460 176.094 0.319 0.000 1.073 33 V CA -0.688 61.739 62.300 0.211 0.000 0.921 33 V CB 1.938 33.838 31.823 0.130 0.000 1.009 33 V HN 0.830 nan 8.190 nan 0.000 0.426 34 M N 3.961 123.687 119.600 0.210 0.000 2.631 34 M HA 0.776 5.260 4.480 0.008 0.000 0.288 34 M C -1.827 174.517 176.300 0.073 0.000 1.260 34 M CA -0.588 54.805 55.300 0.154 0.000 0.842 34 M CB 2.576 35.239 32.600 0.105 0.000 1.743 34 M HN 0.588 nan 8.290 nan 0.000 0.461 35 D N 0.325 120.754 120.400 0.049 0.000 2.886 35 D HA 0.171 4.816 4.640 0.008 0.000 0.216 35 D C 0.214 176.513 176.300 -0.002 0.000 1.256 35 D CA 0.110 54.115 54.000 0.009 0.000 0.844 35 D CB 2.617 43.422 40.800 0.009 0.000 1.669 35 D HN 0.909 nan 8.370 nan 0.000 0.513 36 T N 0.545 115.090 114.554 -0.014 0.000 2.962 36 T HA 0.016 4.371 4.350 0.008 0.000 0.270 36 T C 0.974 175.670 174.700 -0.007 0.000 1.088 36 T CA 0.523 62.623 62.100 -0.000 0.000 1.127 36 T CB 0.045 68.926 68.868 0.023 0.000 0.883 36 T HN 0.223 nan 8.240 nan 0.000 0.493 37 R N 0.544 121.038 120.500 -0.010 0.000 2.491 37 R HA 0.348 4.693 4.340 0.008 0.000 0.283 37 R C 1.530 177.811 176.300 -0.032 0.000 1.072 37 R CA -0.168 55.923 56.100 -0.014 0.000 1.048 37 R CB 0.458 30.754 30.300 -0.005 0.000 0.983 37 R HN 0.284 nan 8.270 nan 0.000 0.450 38 M N 0.710 120.289 119.600 -0.036 0.000 2.132 38 M HA -0.073 4.411 4.480 0.008 0.000 0.263 38 M C 0.334 176.608 176.300 -0.043 0.000 1.065 38 M CA 1.578 56.847 55.300 -0.052 0.000 1.122 38 M CB 0.225 32.797 32.600 -0.047 0.000 1.365 38 M HN 0.501 nan 8.290 nan 0.000 0.411 39 T N 2.102 116.641 114.554 -0.026 0.000 3.401 39 T HA 0.325 4.680 4.350 0.008 0.000 0.341 39 T C -2.382 172.314 174.700 -0.007 0.000 1.674 39 T CA -1.095 60.995 62.100 -0.017 0.000 1.600 39 T CB 0.467 69.326 68.868 -0.015 0.000 0.974 39 T HN 0.132 nan 8.240 nan 0.000 0.672 40 P HA 0.239 nan 4.420 nan 0.000 0.272 40 P C -1.949 175.357 177.300 0.010 0.000 1.223 40 P CA -1.355 61.748 63.100 0.005 0.000 0.784 40 P CB 0.905 32.609 31.700 0.008 0.000 0.923 41 P HA -0.106 nan 4.420 nan 0.000 0.220 41 P C 1.316 178.627 177.300 0.018 0.000 1.148 41 P CA 1.475 64.585 63.100 0.016 0.000 0.803 41 P CB -0.358 31.354 31.700 0.020 0.000 0.782 42 G N -0.554 108.259 108.800 0.021 0.000 3.042 42 G HA2 -0.006 3.959 3.960 0.008 0.000 0.212 42 G HA3 -0.006 3.959 3.960 0.008 0.000 0.212 42 G C 1.445 176.360 174.900 0.026 0.000 1.166 42 G CA -0.261 44.854 45.100 0.025 0.000 0.767 42 G HN 0.183 nan 8.290 nan 0.000 0.546 43 L N 0.181 121.416 121.223 0.022 0.000 2.043 43 L HA -0.127 4.218 4.340 0.008 0.000 0.212 43 L C 2.048 178.932 176.870 0.022 0.000 1.075 43 L CA 1.480 56.333 54.840 0.021 0.000 0.752 43 L CB -0.035 42.031 42.059 0.012 0.000 0.891 43 L HN 0.125 nan 8.230 nan 0.000 0.432 44 D N -0.591 119.819 120.400 0.018 0.000 2.317 44 D HA -0.108 4.537 4.640 0.008 0.000 0.211 44 D C 1.751 178.063 176.300 0.020 0.000 0.966 44 D CA 0.934 54.944 54.000 0.017 0.000 0.876 44 D CB 0.168 40.976 40.800 0.013 0.000 0.927 44 D HN 0.231 nan 8.370 nan 0.000 0.519 45 K N -0.366 120.049 120.400 0.024 0.000 2.358 45 K HA 0.138 4.463 4.320 0.008 0.000 0.197 45 K C 0.078 176.698 176.600 0.032 0.000 1.025 45 K CA -0.417 55.886 56.287 0.026 0.000 1.104 45 K CB 0.702 33.217 32.500 0.026 0.000 0.855 45 K HN -0.026 nan 8.250 nan 0.000 0.531 46 L N 2.665 123.909 121.223 0.035 0.000 2.462 46 L HA 0.139 4.484 4.340 0.008 0.000 0.272 46 L C -2.366 174.528 176.870 0.039 0.000 1.166 46 L CA -1.922 52.944 54.840 0.043 0.000 0.880 46 L CB 0.130 42.218 42.059 0.048 0.000 1.142 46 L HN -0.083 nan 8.230 nan 0.000 0.473 47 P HA 0.010 nan 4.420 nan 0.000 0.264 47 P C 0.018 177.338 177.300 0.034 0.000 1.183 47 P CA 0.138 63.259 63.100 0.035 0.000 0.763 47 P CB 0.558 32.280 31.700 0.037 0.000 0.807 48 E N 2.123 122.340 120.200 0.028 0.000 2.347 48 E HA -0.092 4.263 4.350 0.008 0.000 0.196 48 E C 1.771 178.387 176.600 0.027 0.000 1.008 48 E CA 0.941 57.358 56.400 0.027 0.000 0.852 48 E CB -0.287 29.426 29.700 0.022 0.000 0.783 48 E HN 0.507 nan 8.360 nan 0.000 0.505 49 A N 0.021 122.855 122.820 0.024 0.000 2.206 49 A HA 0.049 4.374 4.320 0.008 0.000 0.211 49 A C 0.686 178.280 177.584 0.017 0.000 1.158 49 A CA 0.135 52.183 52.037 0.018 0.000 0.761 49 A CB 0.330 19.338 19.000 0.014 0.000 0.801 49 A HN 0.032 nan 8.150 nan 0.000 0.473 50 V N 1.841 121.772 119.914 0.028 0.000 2.406 50 V HA 0.112 4.237 4.120 0.008 0.000 0.272 50 V C 0.129 176.253 176.094 0.049 0.000 1.043 50 V CA -0.730 61.587 62.300 0.028 0.000 0.915 50 V CB 0.958 32.807 31.823 0.043 0.000 0.988 50 V HN 0.466 nan 8.190 nan 0.000 0.466 51 E N 5.594 125.811 120.200 0.029 0.000 2.414 51 E HA 0.209 4.564 4.350 0.008 0.000 0.263 51 E C 0.016 176.767 176.600 0.251 0.000 1.000 51 E CA -0.066 56.398 56.400 0.105 0.000 0.914 51 E CB 0.598 30.273 29.700 -0.043 0.000 0.948 51 E HN 0.582 nan 8.360 nan 0.000 0.444 52 R N 2.648 123.372 120.500 0.372 0.000 2.698 52 R HA 0.419 4.764 4.340 0.008 0.000 0.275 52 R C -1.751 174.723 176.300 0.290 0.000 1.001 52 R CA -0.865 55.451 56.100 0.361 0.000 0.896 52 R CB 1.152 31.554 30.300 0.170 0.000 1.218 52 R HN 0.674 nan 8.270 nan 0.000 0.462 53 H N 0.723 119.799 119.070 0.010 0.000 2.689 53 H HA 0.524 5.084 4.556 0.008 0.000 0.346 53 H C -1.135 174.101 175.328 -0.154 0.000 1.037 53 H CA -0.088 55.795 56.048 -0.274 0.000 1.234 53 H CB 1.658 30.919 29.762 -0.835 0.000 1.572 53 H HN 0.950 nan 8.280 nan 0.000 0.524 54 T N 1.330 115.583 114.554 -0.501 0.000 2.930 54 T HA 0.548 4.903 4.350 0.008 0.000 0.290 54 T C 0.977 175.472 174.700 -0.342 0.000 1.052 54 T CA -0.341 61.593 62.100 -0.277 0.000 1.017 54 T CB 1.603 70.379 68.868 -0.153 0.000 1.137 54 T HN 1.117 nan 8.240 nan 0.000 0.511 55 G N 0.501 109.207 108.800 -0.158 0.000 2.217 55 G HA2 -0.021 3.944 3.960 0.008 0.000 0.246 55 G HA3 -0.021 3.944 3.960 0.008 0.000 0.246 55 G C 0.224 175.095 174.900 -0.048 0.000 0.990 55 G CA 0.586 45.619 45.100 -0.110 0.000 0.627 55 G HN 2.181 nan 8.290 nan 0.000 0.522 56 S N -1.417 114.283 115.700 0.001 0.000 2.643 56 S HA 0.655 5.130 4.470 0.008 0.000 0.266 56 S C -0.785 173.881 174.600 0.111 0.000 1.130 56 S CA -0.956 57.295 58.200 0.086 0.000 0.817 56 S CB 1.323 64.593 63.200 0.117 0.000 1.107 56 S HN 0.845 nan 8.310 nan 0.000 0.471 57 L N 2.159 123.382 121.223 -0.001 0.000 2.326 57 L HA 0.468 4.813 4.340 0.008 0.000 0.278 57 L C 0.111 176.833 176.870 -0.246 0.000 1.092 57 L CA -0.679 54.081 54.840 -0.133 0.000 0.810 57 L CB 0.601 42.514 42.059 -0.243 0.000 1.153 57 L HN 0.743 nan 8.230 nan 0.000 0.439 58 N N 2.398 120.774 118.700 -0.541 0.000 2.462 58 N HA 0.048 4.793 4.740 0.008 0.000 0.242 58 N C 0.231 175.546 175.510 -0.325 0.000 1.010 58 N CA -0.235 52.370 53.050 -0.741 0.000 0.939 58 N CB 1.141 38.659 38.487 -1.614 0.000 1.127 58 N HN 0.488 nan 8.380 nan 0.000 0.509 59 D N 2.699 122.988 120.400 -0.186 0.000 2.269 59 D HA -0.101 4.544 4.640 0.008 0.000 0.208 59 D C 0.915 177.202 176.300 -0.021 0.000 0.963 59 D CA 0.956 54.914 54.000 -0.070 0.000 0.864 59 D CB 0.501 41.279 40.800 -0.038 0.000 0.936 59 D HN 0.701 nan 8.370 nan 0.000 0.505 60 E N -0.147 120.034 120.200 -0.030 0.000 2.077 60 E HA -0.169 4.186 4.350 0.008 0.000 0.193 60 E C 1.916 178.639 176.600 0.204 0.000 0.989 60 E CA 0.741 57.184 56.400 0.072 0.000 0.800 60 E CB -0.040 29.711 29.700 0.085 0.000 0.746 60 E HN 0.344 nan 8.360 nan 0.000 0.452 61 W N 0.835 122.068 121.300 -0.111 0.000 2.409 61 W HA 0.002 4.667 4.660 0.008 0.000 0.299 61 W C 2.059 178.526 176.519 -0.088 0.000 1.203 61 W CA 0.398 57.683 57.345 -0.100 0.000 1.298 61 W CB -0.946 28.436 29.460 -0.129 0.000 1.127 61 W HN 0.051 nan 8.180 nan 0.000 0.528 62 L N -0.394 120.911 121.223 0.136 0.000 2.017 62 L HA -0.229 4.116 4.340 0.008 0.000 0.208 62 L C 2.296 179.187 176.870 0.034 0.000 1.073 62 L CA 0.985 55.857 54.840 0.054 0.000 0.745 62 L CB -0.826 41.238 42.059 0.010 0.000 0.894 62 L HN -0.121 nan 8.230 nan 0.000 0.432 63 M N -0.763 118.858 119.600 0.035 0.000 2.630 63 M HA -0.009 4.476 4.480 0.008 0.000 0.254 63 M C 1.989 178.301 176.300 0.021 0.000 1.092 63 M CA 0.842 56.156 55.300 0.023 0.000 1.087 63 M CB -0.998 31.615 32.600 0.021 0.000 1.453 63 M HN 0.245 nan 8.290 nan 0.000 0.509 64 A N -0.218 122.618 122.820 0.026 0.000 2.220 64 A HA 0.525 4.850 4.320 0.008 0.000 0.211 64 A C 1.226 178.801 177.584 -0.015 0.000 1.176 64 A CA 0.228 52.269 52.037 0.007 0.000 0.834 64 A CB -0.183 18.822 19.000 0.007 0.000 0.868 64 A HN 0.341 nan 8.150 nan 0.000 0.488 65 A N 0.263 123.075 122.820 -0.013 0.000 2.445 65 A HA 0.366 4.691 4.320 0.008 0.000 0.242 65 A C 0.514 178.083 177.584 -0.024 0.000 1.075 65 A CA 0.080 52.096 52.037 -0.035 0.000 0.777 65 A CB 0.231 19.211 19.000 -0.033 0.000 1.013 65 A HN 0.303 nan 8.150 nan 0.000 0.493 66 D N -0.300 120.082 120.400 -0.031 0.000 2.213 66 D HA 0.081 4.726 4.640 0.008 0.000 0.205 66 D C -0.092 176.211 176.300 0.004 0.000 0.961 66 D CA 1.209 55.205 54.000 -0.006 0.000 0.853 66 D CB 0.135 40.937 40.800 0.004 0.000 0.967 66 D HN 0.316 nan 8.370 nan 0.000 0.496 67 L N 0.631 121.838 121.223 -0.026 0.000 2.470 67 L HA 0.404 4.749 4.340 0.008 0.000 0.268 67 L C -1.571 175.257 176.870 -0.069 0.000 0.964 67 L CA -0.491 54.335 54.840 -0.024 0.000 0.839 67 L CB 2.157 44.212 42.059 -0.006 0.000 1.276 67 L HN -0.242 nan 8.230 nan 0.000 0.403 68 I N 5.281 125.829 120.570 -0.037 0.000 2.354 68 I HA 0.483 4.658 4.170 0.008 0.000 0.292 68 I C -0.730 175.367 176.117 -0.032 0.000 0.989 68 I CA -0.854 60.420 61.300 -0.042 0.000 1.188 68 I CB 1.914 39.901 38.000 -0.020 0.000 1.342 68 I HN 0.258 nan 8.210 nan 0.000 0.457 69 V N 6.281 126.169 119.914 -0.043 0.000 2.293 69 V HA 0.504 4.629 4.120 0.008 0.000 0.275 69 V C 0.342 176.433 176.094 -0.005 0.000 1.021 69 V CA -0.569 61.725 62.300 -0.010 0.000 0.815 69 V CB 1.189 33.024 31.823 0.019 0.000 1.025 69 V HN 0.805 nan 8.190 nan 0.000 0.448 70 A N 3.954 126.771 122.820 -0.005 0.000 2.260 70 A HA 0.679 5.004 4.320 0.008 0.000 0.308 70 A C 0.572 178.151 177.584 -0.009 0.000 1.254 70 A CA -0.215 51.813 52.037 -0.015 0.000 0.874 70 A CB 0.512 19.499 19.000 -0.021 0.000 1.153 70 A HN 0.677 nan 8.150 nan 0.000 0.527 71 S N 3.562 119.256 115.700 -0.010 0.000 2.576 71 S HA 0.203 4.678 4.470 0.008 0.000 0.272 71 S C -1.154 173.439 174.600 -0.012 0.000 1.352 71 S CA -0.411 57.787 58.200 -0.003 0.000 1.021 71 S CB 0.449 63.650 63.200 0.001 0.000 0.887 71 S HN 0.724 nan 8.310 nan 0.000 0.542 72 P HA -0.016 nan 4.420 nan 0.000 0.223 72 P C 1.180 178.421 177.300 -0.099 0.000 1.151 72 P CA 0.834 63.961 63.100 0.045 0.000 0.787 72 P CB -0.218 31.586 31.700 0.173 0.000 0.788 73 G N -0.483 108.275 108.800 -0.071 0.000 2.848 73 G HA2 0.004 3.969 3.960 0.008 0.000 0.208 73 G HA3 0.004 3.969 3.960 0.008 0.000 0.208 73 G C 0.489 175.278 174.900 -0.185 0.000 1.152 73 G CA 0.000 45.019 45.100 -0.135 0.000 0.789 73 G HN 0.289 nan 8.290 nan 0.000 0.531 74 I N 1.203 121.673 120.570 -0.168 0.000 2.354 74 I HA 0.664 4.839 4.170 0.008 0.000 0.292 74 I C 0.353 176.361 176.117 -0.183 0.000 0.989 74 I CA -1.098 60.114 61.300 -0.146 0.000 1.188 74 I CB 1.478 39.411 38.000 -0.111 0.000 1.342 74 I HN 0.033 nan 8.210 nan 0.000 0.457 75 A N 7.109 129.829 122.820 -0.166 0.000 2.440 75 A HA 0.290 4.615 4.320 0.008 0.000 0.251 75 A C 1.028 178.579 177.584 -0.054 0.000 1.089 75 A CA -0.214 51.724 52.037 -0.166 0.000 0.779 75 A CB 0.136 19.046 19.000 -0.151 0.000 1.022 75 A HN 0.954 nan 8.150 nan 0.000 0.492 76 L N 1.926 123.123 121.223 -0.044 0.000 2.265 76 L HA -0.203 4.142 4.340 0.008 0.000 0.215 76 L C 2.605 179.495 176.870 0.033 0.000 1.117 76 L CA 1.387 56.230 54.840 0.005 0.000 0.782 76 L CB -0.290 41.781 42.059 0.020 0.000 0.914 76 L HN 0.857 nan 8.230 nan 0.000 0.441 77 A N -1.933 120.902 122.820 0.025 0.000 2.235 77 A HA -0.112 4.213 4.320 0.008 0.000 0.208 77 A C 1.003 178.614 177.584 0.046 0.000 1.172 77 A CA -0.020 52.041 52.037 0.039 0.000 0.786 77 A CB -0.716 18.305 19.000 0.036 0.000 0.804 77 A HN 0.350 nan 8.150 nan 0.000 0.479 78 H N 0.822 119.869 119.070 -0.038 0.000 3.034 78 H HA 0.056 4.617 4.556 0.008 0.000 0.324 78 H C -1.799 173.517 175.328 -0.021 0.000 1.015 78 H CA -1.207 54.819 56.048 -0.036 0.000 1.429 78 H CB 0.985 30.720 29.762 -0.045 0.000 1.429 78 H HN 0.031 nan 8.280 nan 0.000 0.585 79 P HA -0.139 nan 4.420 nan 0.000 0.216 79 P C 1.504 178.894 177.300 0.149 0.000 1.150 79 P CA 1.540 64.651 63.100 0.018 0.000 0.843 79 P CB 0.305 31.954 31.700 -0.086 0.000 0.787 80 S N -1.006 114.912 115.700 0.364 0.000 2.383 80 S HA -0.092 4.383 4.470 0.008 0.000 0.227 80 S C 1.686 176.340 174.600 0.090 0.000 1.026 80 S CA 0.788 59.094 58.200 0.177 0.000 0.981 80 S CB -0.870 62.395 63.200 0.108 0.000 0.818 80 S HN 0.053 nan 8.310 nan 0.000 0.472 81 L N 1.154 122.440 121.223 0.104 0.000 2.179 81 L HA 0.183 4.528 4.340 0.008 0.000 0.208 81 L C 2.388 179.286 176.870 0.046 0.000 1.096 81 L CA 1.223 56.084 54.840 0.035 0.000 0.779 81 L CB -1.077 40.988 42.059 0.010 0.000 0.922 81 L HN 0.217 nan 8.230 nan 0.000 0.443 82 S N -0.928 114.812 115.700 0.067 0.000 2.382 82 S HA -0.142 4.333 4.470 0.008 0.000 0.228 82 S C 2.140 176.762 174.600 0.036 0.000 1.027 82 S CA 1.156 59.384 58.200 0.047 0.000 0.991 82 S CB -0.187 63.042 63.200 0.047 0.000 0.823 82 S HN 0.563 nan 8.310 nan 0.000 0.469 83 A N 1.123 123.967 122.820 0.040 0.000 1.898 83 A HA 0.210 4.535 4.320 0.008 0.000 0.216 83 A C 2.398 179.995 177.584 0.023 0.000 1.181 83 A CA 1.749 53.803 52.037 0.029 0.000 0.620 83 A CB -1.220 17.797 19.000 0.030 0.000 0.819 83 A HN 0.666 nan 8.150 nan 0.000 0.442 84 A N -0.086 122.748 122.820 0.023 0.000 1.902 84 A HA 0.176 4.501 4.320 0.008 0.000 0.217 84 A C 2.499 180.092 177.584 0.017 0.000 1.181 84 A CA 2.030 54.077 52.037 0.016 0.000 0.623 84 A CB -1.001 18.006 19.000 0.011 0.000 0.818 84 A HN 1.040 nan 8.150 nan 0.000 0.443 85 A N -0.054 122.778 122.820 0.019 0.000 1.933 85 A HA -0.168 4.156 4.320 0.008 0.000 0.218 85 A C 1.721 179.315 177.584 0.017 0.000 1.175 85 A CA 1.842 53.890 52.037 0.019 0.000 0.628 85 A CB -0.559 18.453 19.000 0.022 0.000 0.814 85 A HN 0.447 nan 8.150 nan 0.000 0.444 86 D N 0.123 120.534 120.400 0.018 0.000 2.178 86 D HA -0.031 4.614 4.640 0.008 0.000 0.201 86 D C 1.931 178.239 176.300 0.014 0.000 0.980 86 D CA 1.379 55.388 54.000 0.015 0.000 0.842 86 D CB -0.280 40.529 40.800 0.016 0.000 0.948 86 D HN 0.446 nan 8.370 nan 0.000 0.472 87 A N -0.338 122.490 122.820 0.014 0.000 2.235 87 A HA 0.366 4.691 4.320 0.008 0.000 0.208 87 A C 1.777 179.368 177.584 0.013 0.000 1.172 87 A CA 1.107 53.152 52.037 0.013 0.000 0.786 87 A CB -0.257 18.750 19.000 0.012 0.000 0.804 87 A HN 0.248 nan 8.150 nan 0.000 0.479 88 G N -0.859 107.950 108.800 0.014 0.000 2.143 88 G HA2 -0.229 3.736 3.960 0.008 0.000 0.249 88 G HA3 -0.229 3.736 3.960 0.008 0.000 0.249 88 G C 0.104 175.013 174.900 0.016 0.000 0.981 88 G CA 0.230 45.339 45.100 0.015 0.000 0.665 88 G HN 0.480 nan 8.290 nan 0.000 0.528 89 I N 1.135 121.714 120.570 0.015 0.000 2.496 89 I HA 0.185 4.360 4.170 0.008 0.000 0.285 89 I C 1.025 177.153 176.117 0.019 0.000 1.080 89 I CA -0.241 61.068 61.300 0.015 0.000 1.404 89 I CB 0.970 38.977 38.000 0.011 0.000 1.403 89 I HN 0.264 nan 8.210 nan 0.000 0.539 90 E N 6.972 127.186 120.200 0.024 0.000 2.376 90 E HA 0.264 4.619 4.350 0.008 0.000 0.266 90 E C -1.030 175.587 176.600 0.028 0.000 1.009 90 E CA -0.101 56.319 56.400 0.033 0.000 0.902 90 E CB 0.664 30.394 29.700 0.049 0.000 0.972 90 E HN 0.414 nan 8.360 nan 0.000 0.439 91 I N 5.635 126.223 120.570 0.029 0.000 2.466 91 I HA 0.287 4.462 4.170 0.008 0.000 0.289 91 I C -0.442 175.694 176.117 0.032 0.000 1.026 91 I CA -0.830 60.483 61.300 0.022 0.000 1.078 91 I CB 1.697 39.707 38.000 0.016 0.000 1.249 91 I HN 0.357 nan 8.210 nan 0.000 0.429 92 V N 2.358 122.291 119.914 0.031 0.000 3.141 92 V HA 1.020 5.145 4.120 0.008 0.000 0.312 92 V C -0.141 175.967 176.094 0.023 0.000 1.157 92 V CA -0.446 61.877 62.300 0.037 0.000 1.041 92 V CB 1.548 33.405 31.823 0.058 0.000 1.071 92 V HN 0.719 nan 8.190 nan 0.000 0.441 93 G N 0.007 108.819 108.800 0.020 0.000 3.016 93 G HA2 0.479 4.444 3.960 0.008 0.000 0.270 93 G HA3 0.479 4.444 3.960 0.008 0.000 0.270 93 G C 0.203 175.090 174.900 -0.021 0.000 1.352 93 G CA 0.280 45.383 45.100 0.006 0.000 1.060 93 G HN 0.967 nan 8.290 nan 0.000 0.538 94 D N -0.829 119.547 120.400 -0.041 0.000 2.178 94 D HA -0.130 4.515 4.640 0.008 0.000 0.202 94 D C 2.040 178.293 176.300 -0.078 0.000 0.974 94 D CA 0.555 54.495 54.000 -0.099 0.000 0.841 94 D CB 0.031 40.773 40.800 -0.096 0.000 0.953 94 D HN 0.161 nan 8.370 nan 0.000 0.478 95 I N 1.100 121.647 120.570 -0.038 0.000 2.394 95 I HA -0.152 4.023 4.170 0.008 0.000 0.251 95 I C 2.430 178.579 176.117 0.053 0.000 1.136 95 I CA 0.856 62.151 61.300 -0.008 0.000 1.425 95 I CB -1.029 36.955 38.000 -0.027 0.000 1.079 95 I HN 0.047 nan 8.210 nan 0.000 0.425 96 E N 1.689 121.905 120.200 0.028 0.000 2.051 96 E HA -0.178 4.177 4.350 0.008 0.000 0.192 96 E C 2.281 178.901 176.600 0.034 0.000 0.991 96 E CA 1.364 57.789 56.400 0.042 0.000 0.799 96 E CB -0.376 29.350 29.700 0.043 0.000 0.748 96 E HN 0.447 nan 8.360 nan 0.000 0.449 97 L N -0.354 120.849 121.223 -0.033 0.000 2.046 97 L HA -0.121 4.224 4.340 0.008 0.000 0.208 97 L C 2.400 179.205 176.870 -0.109 0.000 1.077 97 L CA 1.345 56.112 54.840 -0.122 0.000 0.747 97 L CB -0.583 41.184 42.059 -0.486 0.000 0.896 97 L HN 0.188 nan 8.230 nan 0.000 0.432 98 F N 0.439 120.250 119.950 -0.231 0.000 2.069 98 F HA -0.280 4.252 4.527 0.009 0.000 0.298 98 F C 2.606 178.333 175.800 -0.120 0.000 1.113 98 F CA 1.695 59.577 58.000 -0.196 0.000 1.214 98 F CB -0.524 38.343 39.000 -0.222 0.000 0.978 98 F HN 0.044 nan 8.300 nan 0.000 0.474 99 C N 0.903 120.225 119.300 0.037 0.000 2.413 99 C HA -0.180 4.285 4.460 0.008 0.000 0.277 99 C C 2.726 177.667 174.990 -0.082 0.000 1.265 99 C CA 1.267 60.275 59.018 -0.018 0.000 1.752 99 C CB -1.463 26.324 27.740 0.078 0.000 1.998 99 C HN 0.446 nan 8.230 nan 0.000 0.489 100 R N 0.444 120.924 120.500 -0.034 0.000 2.189 100 R HA -0.067 4.278 4.340 0.008 0.000 0.223 100 R C 1.857 178.139 176.300 -0.031 0.000 1.092 100 R CA 0.884 56.986 56.100 0.004 0.000 0.989 100 R CB -0.079 30.275 30.300 0.090 0.000 0.876 100 R HN 0.622 nan 8.270 nan 0.000 0.457 101 E N 0.082 120.214 120.200 -0.114 0.000 2.330 101 E HA 0.142 4.496 4.350 0.008 0.000 0.200 101 E C 0.356 176.821 176.600 -0.225 0.000 0.922 101 E CA 0.138 56.467 56.400 -0.119 0.000 0.935 101 E CB 0.203 29.873 29.700 -0.050 0.000 0.917 101 E HN 0.154 nan 8.360 nan 0.000 0.491 102 A N 2.187 124.735 122.820 -0.454 0.000 2.546 102 A HA 0.032 4.357 4.320 0.008 0.000 0.243 102 A C 0.669 178.211 177.584 -0.069 0.000 1.063 102 A CA 0.321 52.094 52.037 -0.439 0.000 0.757 102 A CB 0.227 18.805 19.000 -0.703 0.000 0.991 102 A HN -0.046 nan 8.150 nan 0.000 0.503 103 Q N 0.109 119.959 119.800 0.083 0.000 2.165 103 Q HA 0.437 4.782 4.340 0.008 0.000 0.245 103 Q C -0.221 175.833 176.000 0.090 0.000 0.841 103 Q CA 0.547 56.391 55.803 0.068 0.000 1.078 103 Q CB 0.638 29.399 28.738 0.039 0.000 1.169 103 Q HN 0.857 nan 8.270 nan 0.000 0.475 104 A N 1.010 123.929 122.820 0.166 0.000 2.515 104 A HA 0.795 5.120 4.320 0.008 0.000 0.296 104 A C -2.686 174.992 177.584 0.156 0.000 1.094 104 A CA -1.592 50.489 52.037 0.074 0.000 0.718 104 A CB 1.043 19.964 19.000 -0.133 0.000 1.307 104 A HN -0.081 nan 8.150 nan 0.000 0.408 105 P HA 0.318 nan 4.420 nan 0.000 0.266 105 P C -0.955 176.458 177.300 0.188 0.000 1.193 105 P CA 0.424 63.592 63.100 0.113 0.000 0.770 105 P CB 0.266 32.003 31.700 0.062 0.000 0.836 106 I N 1.660 122.342 120.570 0.186 0.000 2.406 106 I HA 0.237 4.412 4.170 0.008 0.000 0.290 106 I C -0.399 175.794 176.117 0.127 0.000 0.999 106 I CA -1.020 60.410 61.300 0.217 0.000 1.124 106 I CB 1.882 40.021 38.000 0.232 0.000 1.289 106 I HN -0.043 nan 8.210 nan 0.000 0.441 107 V N 5.705 125.681 119.914 0.104 0.000 2.383 107 V HA 0.638 4.763 4.120 0.008 0.000 0.275 107 V C 0.333 176.449 176.094 0.038 0.000 1.036 107 V CA -0.365 61.968 62.300 0.055 0.000 0.889 107 V CB 1.278 33.118 31.823 0.027 0.000 0.985 107 V HN 0.824 nan 8.190 nan 0.000 0.459 108 A N 6.543 129.376 122.820 0.022 0.000 2.330 108 A HA 0.905 5.230 4.320 0.008 0.000 0.313 108 A C -0.903 176.662 177.584 -0.032 0.000 1.124 108 A CA -0.467 51.566 52.037 -0.007 0.000 0.774 108 A CB 0.807 19.805 19.000 -0.003 0.000 1.198 108 A HN 0.753 nan 8.150 nan 0.000 0.465 109 I N 1.854 122.394 120.570 -0.050 0.000 2.439 109 I HA 0.472 4.647 4.170 0.008 0.000 0.285 109 I C 0.263 176.336 176.117 -0.073 0.000 1.021 109 I CA 0.063 61.328 61.300 -0.058 0.000 1.091 109 I CB 2.345 40.311 38.000 -0.056 0.000 1.242 109 I HN 0.676 nan 8.210 nan 0.000 0.439 110 T N 3.515 118.013 114.554 -0.094 0.000 2.773 110 T HA 0.972 5.326 4.350 0.008 0.000 0.278 110 T C -0.581 174.068 174.700 -0.085 0.000 1.011 110 T CA -0.234 61.804 62.100 -0.104 0.000 1.014 110 T CB 1.901 70.679 68.868 -0.151 0.000 1.293 110 T HN 0.973 nan 8.240 nan 0.000 0.554 111 G N 0.244 108.989 108.800 -0.091 0.000 2.333 111 G HA2 0.207 4.172 3.960 0.008 0.000 0.330 111 G HA3 0.207 4.172 3.960 0.008 0.000 0.330 111 G C 0.459 175.348 174.900 -0.018 0.000 1.465 111 G CA 0.253 45.317 45.100 -0.059 0.000 0.996 111 G HN 0.631 nan 8.290 nan 0.000 0.655 112 S N 0.145 115.855 115.700 0.017 0.000 2.406 112 S HA 0.091 4.566 4.470 0.008 0.000 0.228 112 S C 0.880 175.507 174.600 0.045 0.000 1.020 112 S CA 1.061 59.318 58.200 0.095 0.000 0.965 112 S CB -0.178 63.099 63.200 0.129 0.000 0.798 112 S HN 0.580 nan 8.310 nan 0.000 0.488 113 N N -1.675 117.037 118.700 0.021 0.000 2.396 113 N HA 0.449 5.194 4.740 0.008 0.000 0.275 113 N C 0.265 175.783 175.510 0.014 0.000 1.218 113 N CA 0.388 53.439 53.050 0.001 0.000 0.812 113 N CB 1.864 40.340 38.487 -0.019 0.000 1.592 113 N HN 0.220 nan 8.380 nan 0.000 0.480 114 G N 0.550 109.356 108.800 0.010 0.000 2.195 114 G HA2 -0.316 3.649 3.960 0.008 0.000 0.246 114 G HA3 -0.316 3.649 3.960 0.008 0.000 0.246 114 G C 0.955 175.853 174.900 -0.004 0.000 0.984 114 G CA 0.573 45.686 45.100 0.022 0.000 0.633 114 G HN 0.558 nan 8.290 nan 0.000 0.525 115 K N 0.704 121.096 120.400 -0.013 0.000 2.032 115 K HA -0.035 4.290 4.320 0.008 0.000 0.209 115 K C 2.642 179.226 176.600 -0.026 0.000 1.048 115 K CA 1.752 58.023 56.287 -0.026 0.000 0.927 115 K CB -0.306 32.177 32.500 -0.028 0.000 0.712 115 K HN 0.346 nan 8.250 nan 0.000 0.441 116 S N 0.489 116.186 115.700 -0.006 0.000 2.383 116 S HA -0.102 4.373 4.470 0.008 0.000 0.227 116 S C 2.049 176.654 174.600 0.009 0.000 1.026 116 S CA 1.545 59.756 58.200 0.018 0.000 0.981 116 S CB -0.300 62.934 63.200 0.058 0.000 0.818 116 S HN 0.336 nan 8.310 nan 0.000 0.472 117 T N 2.163 116.727 114.554 0.016 0.000 2.708 117 T HA -0.068 4.287 4.350 0.008 0.000 0.266 117 T C 1.939 176.541 174.700 -0.164 0.000 1.037 117 T CA 1.369 63.464 62.100 -0.008 0.000 1.146 117 T CB -0.434 68.469 68.868 0.059 0.000 0.865 117 T HN 0.191 nan 8.240 nan 0.000 0.435 118 V N 1.447 121.285 119.914 -0.127 0.000 2.427 118 V HA -0.153 3.972 4.120 0.008 0.000 0.248 118 V C 2.766 178.760 176.094 -0.167 0.000 1.051 118 V CA 1.837 64.034 62.300 -0.171 0.000 1.048 118 V CB -1.090 30.644 31.823 -0.149 0.000 0.666 118 V HN 0.536 nan 8.190 nan 0.000 0.456 119 T N -0.220 114.265 114.554 -0.116 0.000 2.708 119 T HA -0.193 4.162 4.350 0.008 0.000 0.266 119 T C 1.978 176.611 174.700 -0.111 0.000 1.037 119 T CA 2.164 64.210 62.100 -0.090 0.000 1.146 119 T CB -0.380 68.458 68.868 -0.049 0.000 0.865 119 T HN 0.547 nan 8.240 nan 0.000 0.435 120 T N 2.404 116.875 114.554 -0.139 0.000 2.777 120 T HA 0.074 4.429 4.350 0.008 0.000 0.266 120 T C 2.008 176.506 174.700 -0.336 0.000 1.040 120 T CA 0.729 62.730 62.100 -0.165 0.000 1.141 120 T CB -0.437 68.381 68.868 -0.084 0.000 0.868 120 T HN 0.216 nan 8.240 nan 0.000 0.444 121 L N 0.734 121.637 121.223 -0.533 0.000 1.989 121 L HA -0.118 4.227 4.340 0.008 0.000 0.211 121 L C 2.677 179.398 176.870 -0.248 0.000 1.071 121 L CA 1.154 55.686 54.840 -0.513 0.000 0.749 121 L CB -0.664 41.109 42.059 -0.475 0.000 0.890 121 L HN 0.152 nan 8.230 nan 0.000 0.431 122 V N 0.013 119.816 119.914 -0.185 0.000 2.407 122 V HA -0.220 3.905 4.120 0.008 0.000 0.248 122 V C 2.596 178.644 176.094 -0.078 0.000 1.055 122 V CA 1.892 64.125 62.300 -0.113 0.000 1.049 122 V CB -1.261 30.507 31.823 -0.091 0.000 0.662 122 V HN 0.603 nan 8.190 nan 0.000 0.455 123 G N -0.360 108.395 108.800 -0.076 0.000 2.440 123 G HA2 -0.224 3.741 3.960 0.008 0.000 0.218 123 G HA3 -0.224 3.741 3.960 0.008 0.000 0.218 123 G C 1.481 176.364 174.900 -0.028 0.000 1.154 123 G CA 0.680 45.757 45.100 -0.038 0.000 0.767 123 G HN 0.482 nan 8.290 nan 0.000 0.552 124 E N 0.252 120.425 120.200 -0.045 0.000 2.106 124 E HA -0.010 4.345 4.350 0.008 0.000 0.192 124 E C 2.643 179.236 176.600 -0.011 0.000 0.984 124 E CA 0.537 56.932 56.400 -0.008 0.000 0.806 124 E CB -0.332 29.375 29.700 0.011 0.000 0.750 124 E HN 0.502 nan 8.360 nan 0.000 0.458 125 M N 0.229 119.808 119.600 -0.036 0.000 2.117 125 M HA -0.126 4.359 4.480 0.008 0.000 0.262 125 M C 2.385 178.677 176.300 -0.013 0.000 1.065 125 M CA 1.657 56.943 55.300 -0.023 0.000 1.114 125 M CB -0.330 32.247 32.600 -0.037 0.000 1.361 125 M HN 0.050 nan 8.290 nan 0.000 0.408 126 A N 0.655 123.464 122.820 -0.018 0.000 1.898 126 A HA -0.148 4.177 4.320 0.008 0.000 0.216 126 A C 2.102 179.682 177.584 -0.008 0.000 1.181 126 A CA 1.596 53.624 52.037 -0.013 0.000 0.620 126 A CB -0.475 18.514 19.000 -0.018 0.000 0.819 126 A HN 0.410 nan 8.150 nan 0.000 0.442 127 K N -0.094 120.305 120.400 -0.003 0.000 2.063 127 K HA -0.098 4.227 4.320 0.008 0.000 0.208 127 K C 2.209 178.814 176.600 0.008 0.000 1.048 127 K CA 1.215 57.505 56.287 0.005 0.000 0.928 127 K CB -0.361 32.148 32.500 0.015 0.000 0.713 127 K HN 0.434 nan 8.250 nan 0.000 0.442 128 A N 1.252 124.078 122.820 0.009 0.000 2.019 128 A HA -0.096 4.229 4.320 0.008 0.000 0.219 128 A C 2.172 179.761 177.584 0.007 0.000 1.164 128 A CA 1.789 53.833 52.037 0.011 0.000 0.644 128 A CB -0.490 18.518 19.000 0.014 0.000 0.805 128 A HN 0.341 nan 8.150 nan 0.000 0.449 129 A N -1.778 121.044 122.820 0.003 0.000 2.251 129 A HA 0.427 4.752 4.320 0.008 0.000 0.209 129 A C 1.702 179.286 177.584 0.000 0.000 1.187 129 A CA 1.071 53.109 52.037 0.002 0.000 0.823 129 A CB -0.927 18.073 19.000 0.000 0.000 0.846 129 A HN 1.857 nan 8.150 nan 0.000 0.486 130 G N -0.940 107.860 108.800 0.000 0.000 2.160 130 G HA2 -0.194 3.771 3.960 0.008 0.000 0.251 130 G HA3 -0.194 3.771 3.960 0.008 0.000 0.251 130 G C 0.127 175.022 174.900 -0.007 0.000 1.008 130 G CA 0.260 45.359 45.100 -0.002 0.000 0.724 130 G HN 0.743 nan 8.290 nan 0.000 0.514 131 V N 1.014 120.922 119.914 -0.011 0.000 2.546 131 V HA 0.295 4.420 4.120 0.008 0.000 0.284 131 V C 0.933 177.010 176.094 -0.027 0.000 1.050 131 V CA -0.838 61.449 62.300 -0.021 0.000 0.981 131 V CB 1.686 33.495 31.823 -0.025 0.000 0.990 131 V HN 0.451 nan 8.190 nan 0.000 0.474 132 N N 4.109 122.786 118.700 -0.037 0.000 2.400 132 N HA 0.079 4.824 4.740 0.008 0.000 0.267 132 N C -0.875 174.590 175.510 -0.075 0.000 1.208 132 N CA 0.271 53.295 53.050 -0.044 0.000 0.951 132 N CB 1.192 39.652 38.487 -0.045 0.000 1.227 132 N HN 0.484 nan 8.380 nan 0.000 0.488 133 V N 2.779 122.662 119.914 -0.052 0.000 2.555 133 V HA 0.763 4.888 4.120 0.008 0.000 0.302 133 V C 0.193 176.275 176.094 -0.020 0.000 1.038 133 V CA -0.600 61.665 62.300 -0.059 0.000 0.887 133 V CB 1.526 33.333 31.823 -0.027 0.000 0.991 133 V HN 0.642 nan 8.190 nan 0.000 0.434 134 G N 5.117 113.918 108.800 0.000 0.000 2.368 134 G HA2 0.590 4.555 3.960 0.008 0.000 0.320 134 G HA3 0.590 4.555 3.960 0.008 0.000 0.320 134 G C -1.268 173.733 174.900 0.168 0.000 1.158 134 G CA -0.377 44.812 45.100 0.147 0.000 0.912 134 G HN 0.791 nan 8.290 nan 0.000 0.456 135 V N 2.074 122.047 119.914 0.100 0.000 2.409 135 V HA 0.932 5.057 4.120 0.008 0.000 0.291 135 V C 0.677 176.787 176.094 0.026 0.000 1.020 135 V CA 0.467 62.801 62.300 0.056 0.000 0.848 135 V CB 0.924 32.769 31.823 0.036 0.000 0.990 135 V HN 1.190 nan 8.190 nan 0.000 0.430 136 G N 2.283 111.070 108.800 -0.023 0.000 2.500 136 G HA2 0.783 4.748 3.960 0.008 0.000 0.299 136 G HA3 0.783 4.748 3.960 0.008 0.000 0.299 136 G C -0.062 174.774 174.900 -0.107 0.000 1.242 136 G CA 0.419 45.484 45.100 -0.058 0.000 0.859 136 G HN 1.580 nan 8.290 nan 0.000 0.481 137 G N -0.031 108.689 108.800 -0.133 0.000 2.464 137 G HA2 -0.102 3.863 3.960 0.008 0.000 0.216 137 G HA3 -0.102 3.863 3.960 0.008 0.000 0.216 137 G C 0.836 175.706 174.900 -0.049 0.000 1.186 137 G CA 0.945 45.969 45.100 -0.127 0.000 1.010 137 G HN 1.584 nan 8.290 nan 0.000 0.585 138 N N 0.198 118.880 118.700 -0.030 0.000 2.453 138 N HA 0.051 4.796 4.740 0.008 0.000 0.183 138 N C 2.277 177.817 175.510 0.051 0.000 1.041 138 N CA 1.693 54.752 53.050 0.014 0.000 0.900 138 N CB -0.182 38.306 38.487 0.002 0.000 0.961 138 N HN 0.596 nan 8.380 nan 0.000 0.443 139 I N -1.373 119.220 120.570 0.038 0.000 2.423 139 I HA -0.126 4.048 4.170 0.008 0.000 0.254 139 I C 1.285 177.468 176.117 0.110 0.000 1.151 139 I CA 1.498 62.845 61.300 0.079 0.000 1.421 139 I CB -0.022 38.010 38.000 0.053 0.000 1.079 139 I HN 0.385 nan 8.210 nan 0.000 0.431 140 G N 0.088 108.930 108.800 0.070 0.000 2.672 140 G HA2 -0.129 3.836 3.960 0.008 0.000 0.197 140 G HA3 -0.129 3.836 3.960 0.008 0.000 0.197 140 G C -0.256 174.664 174.900 0.034 0.000 0.995 140 G CA -0.024 45.115 45.100 0.066 0.000 0.754 140 G HN 0.170 nan 8.290 nan 0.000 0.505 141 L N 2.991 124.226 121.223 0.021 0.000 2.264 141 L HA 0.712 5.057 4.340 0.008 0.000 0.287 141 L C -2.337 174.520 176.870 -0.022 0.000 1.039 141 L CA -2.386 52.459 54.840 0.009 0.000 0.829 141 L CB 0.874 42.943 42.059 0.017 0.000 1.211 141 L HN -0.165 nan 8.230 nan 0.000 0.427 142 P HA 0.022 nan 4.420 nan 0.000 0.261 142 P C 0.275 177.518 177.300 -0.094 0.000 1.183 142 P CA 0.387 63.458 63.100 -0.047 0.000 0.761 142 P CB 0.878 32.568 31.700 -0.017 0.000 0.785 143 A N 4.439 127.140 122.820 -0.199 0.000 1.948 143 A HA -0.196 4.129 4.320 0.008 0.000 0.220 143 A C 1.912 179.375 177.584 -0.202 0.000 1.177 143 A CA 1.589 53.368 52.037 -0.429 0.000 0.636 143 A CB -1.324 17.212 19.000 -0.773 0.000 0.815 143 A HN 0.573 nan 8.150 nan 0.000 0.449 144 L N -1.380 119.826 121.223 -0.029 0.000 2.191 144 L HA -0.152 4.193 4.340 0.008 0.000 0.212 144 L C 2.563 179.524 176.870 0.151 0.000 1.103 144 L CA 1.096 56.008 54.840 0.121 0.000 0.769 144 L CB -0.424 41.615 42.059 -0.033 0.000 0.908 144 L HN 0.431 nan 8.230 nan 0.000 0.438 145 M N -0.774 118.877 119.600 0.084 0.000 2.557 145 M HA -0.110 4.374 4.480 0.008 0.000 0.259 145 M C 1.870 178.247 176.300 0.129 0.000 1.086 145 M CA 1.102 56.460 55.300 0.096 0.000 1.096 145 M CB -0.035 32.601 32.600 0.060 0.000 1.424 145 M HN 0.263 nan 8.290 nan 0.000 0.488 146 L N -0.209 121.109 121.223 0.159 0.000 2.313 146 L HA 0.027 4.372 4.340 0.008 0.000 0.214 146 L C 0.760 177.873 176.870 0.405 0.000 1.119 146 L CA 0.003 55.007 54.840 0.273 0.000 0.809 146 L CB -0.449 41.777 42.059 0.278 0.000 0.933 146 L HN 0.237 nan 8.230 nan 0.000 0.449 147 L N 2.042 123.467 121.223 0.337 0.000 2.615 147 L HA -0.011 4.334 4.340 0.008 0.000 0.271 147 L C -0.445 176.569 176.870 0.240 0.000 1.183 147 L CA 0.513 55.519 54.840 0.275 0.000 0.933 147 L CB -0.118 42.026 42.059 0.142 0.000 1.199 147 L HN 0.071 nan 8.230 nan 0.000 0.487 148 D N 1.922 122.488 120.400 0.276 0.000 2.861 148 D HA 0.093 4.738 4.640 0.008 0.000 0.216 148 D C 0.081 176.452 176.300 0.118 0.000 1.323 148 D CA -0.486 53.612 54.000 0.162 0.000 0.917 148 D CB 1.453 42.343 40.800 0.150 0.000 1.582 148 D HN 0.330 nan 8.370 nan 0.000 0.576 149 D N 1.597 122.039 120.400 0.069 0.000 2.310 149 D HA -0.084 4.561 4.640 0.008 0.000 0.212 149 D C 0.981 177.290 176.300 0.014 0.000 0.965 149 D CA 0.637 54.662 54.000 0.041 0.000 0.879 149 D CB 0.587 41.403 40.800 0.027 0.000 0.921 149 D HN 0.440 nan 8.370 nan 0.000 0.510 150 E N -0.098 120.108 120.200 0.010 0.000 2.442 150 E HA -0.017 4.337 4.350 0.008 0.000 0.195 150 E C 0.515 177.089 176.600 -0.044 0.000 1.030 150 E CA -0.127 56.267 56.400 -0.010 0.000 0.869 150 E CB -0.200 29.500 29.700 -0.001 0.000 0.857 150 E HN 0.130 nan 8.360 nan 0.000 0.505 151 C N 1.473 120.733 119.300 -0.068 0.000 2.632 151 C HA 0.102 4.567 4.460 0.008 0.000 0.415 151 C C 1.450 176.292 174.990 -0.247 0.000 1.332 151 C CA -0.046 58.860 59.018 -0.186 0.000 1.874 151 C CB -0.224 27.336 27.740 -0.301 0.000 2.596 151 C HN 0.343 nan 8.230 nan 0.000 0.590 152 E N 2.299 122.366 120.200 -0.223 0.000 2.473 152 E HA 0.252 4.607 4.350 0.008 0.000 0.204 152 E C -0.613 175.880 176.600 -0.178 0.000 0.994 152 E CA 0.042 56.345 56.400 -0.161 0.000 0.945 152 E CB 0.559 30.205 29.700 -0.089 0.000 0.990 152 E HN 0.569 nan 8.360 nan 0.000 0.493 153 L N 0.083 121.142 121.223 -0.274 0.000 2.611 153 L HA 0.325 4.670 4.340 0.008 0.000 0.260 153 L C -2.123 174.606 176.870 -0.236 0.000 0.924 153 L CA -0.720 54.016 54.840 -0.174 0.000 0.901 153 L CB 1.124 43.141 42.059 -0.070 0.000 1.369 153 L HN -0.187 nan 8.230 nan 0.000 0.415 154 Y N 3.863 124.218 120.300 0.092 0.000 2.341 154 Y HA 0.712 5.267 4.550 0.008 0.000 0.337 154 Y C -0.206 175.725 175.900 0.052 0.000 1.014 154 Y CA -0.833 57.333 58.100 0.109 0.000 1.111 154 Y CB 2.134 40.743 38.460 0.248 0.000 1.194 154 Y HN 0.311 nan 8.280 nan 0.000 0.462 155 V N 5.720 125.740 119.914 0.176 0.000 2.350 155 V HA 0.388 4.513 4.120 0.008 0.000 0.285 155 V C -0.467 175.640 176.094 0.021 0.000 1.014 155 V CA -0.837 61.505 62.300 0.071 0.000 0.831 155 V CB 1.067 32.904 31.823 0.023 0.000 1.000 155 V HN 0.580 nan 8.190 nan 0.000 0.433 156 L N 4.061 125.277 121.223 -0.012 0.000 2.305 156 L HA 0.549 4.893 4.340 0.008 0.000 0.284 156 L C 0.313 177.145 176.870 -0.064 0.000 1.013 156 L CA -0.384 54.408 54.840 -0.080 0.000 0.819 156 L CB 1.980 43.959 42.059 -0.134 0.000 1.227 156 L HN 0.671 nan 8.230 nan 0.000 0.417 157 E N 4.724 124.886 120.200 -0.063 0.000 2.257 157 E HA 0.390 4.745 4.350 0.008 0.000 0.278 157 E C -1.372 175.190 176.600 -0.063 0.000 1.049 157 E CA -0.374 55.995 56.400 -0.053 0.000 0.876 157 E CB 0.783 30.465 29.700 -0.030 0.000 1.035 157 E HN 0.483 nan 8.360 nan 0.000 0.419 158 L N 4.041 125.225 121.223 -0.065 0.000 2.362 158 L HA 0.329 4.674 4.340 0.008 0.000 0.275 158 L C 0.182 177.008 176.870 -0.072 0.000 0.998 158 L CA -0.897 53.903 54.840 -0.067 0.000 0.820 158 L CB 1.913 43.929 42.059 -0.071 0.000 1.270 158 L HN 0.599 nan 8.230 nan 0.000 0.415 159 S N 0.034 115.693 115.700 -0.069 0.000 2.669 159 S HA 0.188 4.663 4.470 0.008 0.000 0.270 159 S C 1.181 175.710 174.600 -0.118 0.000 1.225 159 S CA -0.078 58.046 58.200 -0.126 0.000 0.991 159 S CB 1.613 64.706 63.200 -0.177 0.000 0.987 159 S HN 0.728 nan 8.310 nan 0.000 0.552 160 S N 0.629 116.219 115.700 -0.183 0.000 2.399 160 S HA -0.112 4.363 4.470 0.008 0.000 0.231 160 S C 1.430 176.114 174.600 0.139 0.000 1.022 160 S CA 0.782 58.950 58.200 -0.054 0.000 0.983 160 S CB -0.944 62.262 63.200 0.010 0.000 0.803 160 S HN 0.632 nan 8.310 nan 0.000 0.480 161 F N 2.299 122.288 119.950 0.065 0.000 2.102 161 F HA 0.049 4.581 4.527 0.008 0.000 0.298 161 F C 2.880 178.692 175.800 0.020 0.000 1.105 161 F CA 0.695 58.718 58.000 0.037 0.000 1.239 161 F CB -1.414 37.563 39.000 -0.037 0.000 0.991 161 F HN 0.276 nan 8.300 nan 0.000 0.474 162 Q N 0.039 119.953 119.800 0.190 0.000 2.096 162 Q HA -0.181 4.163 4.340 0.008 0.000 0.204 162 Q C 2.345 178.382 176.000 0.062 0.000 0.982 162 Q CA 1.445 57.302 55.803 0.090 0.000 0.850 162 Q CB -0.454 28.303 28.738 0.032 0.000 0.901 162 Q HN 0.404 nan 8.270 nan 0.000 0.422 163 L N 0.591 121.843 121.223 0.048 0.000 2.131 163 L HA -0.200 4.145 4.340 0.008 0.000 0.210 163 L C 2.122 179.027 176.870 0.058 0.000 1.092 163 L CA 1.055 55.911 54.840 0.027 0.000 0.759 163 L CB -0.359 41.690 42.059 -0.017 0.000 0.903 163 L HN 0.258 nan 8.230 nan 0.000 0.435 164 E N -0.376 119.891 120.200 0.110 0.000 2.171 164 E HA -0.220 4.135 4.350 0.008 0.000 0.197 164 E C 1.585 178.232 176.600 0.079 0.000 0.997 164 E CA 1.823 58.295 56.400 0.119 0.000 0.810 164 E CB -0.080 29.727 29.700 0.178 0.000 0.738 164 E HN 0.568 nan 8.360 nan 0.000 0.467 165 T N -2.029 112.566 114.554 0.069 0.000 3.176 165 T HA 0.136 4.491 4.350 0.008 0.000 0.263 165 T C 0.256 174.982 174.700 0.043 0.000 1.021 165 T CA -0.413 61.717 62.100 0.050 0.000 0.905 165 T CB 0.528 69.421 68.868 0.042 0.000 1.057 165 T HN -0.202 nan 8.240 nan 0.000 0.558 166 T N 1.754 116.333 114.554 0.042 0.000 2.829 166 T HA 0.551 4.906 4.350 0.008 0.000 0.280 166 T C 0.783 175.505 174.700 0.037 0.000 0.999 166 T CA -0.485 61.638 62.100 0.038 0.000 0.983 166 T CB 1.822 70.709 68.868 0.030 0.000 0.968 166 T HN 0.312 nan 8.240 nan 0.000 0.446 167 S N 0.284 116.008 115.700 0.041 0.000 2.648 167 S HA 0.132 4.607 4.470 0.008 0.000 0.270 167 S C 1.083 175.707 174.600 0.040 0.000 1.080 167 S CA -0.412 57.811 58.200 0.039 0.000 1.159 167 S CB 0.320 63.544 63.200 0.040 0.000 1.091 167 S HN 0.379 nan 8.310 nan 0.000 0.605 168 S N 1.812 117.538 115.700 0.044 0.000 2.575 168 S HA 0.425 4.900 4.470 0.008 0.000 0.237 168 S C -0.229 174.399 174.600 0.046 0.000 0.975 168 S CA -0.480 57.745 58.200 0.043 0.000 0.960 168 S CB 0.100 63.326 63.200 0.044 0.000 0.822 168 S HN 0.517 nan 8.310 nan 0.000 0.472 169 L N 3.137 124.389 121.223 0.049 0.000 2.361 169 L HA 0.300 4.645 4.340 0.008 0.000 0.278 169 L C -0.202 176.701 176.870 0.054 0.000 1.113 169 L CA 0.696 55.570 54.840 0.056 0.000 0.849 169 L CB 0.390 42.479 42.059 0.049 0.000 1.155 169 L HN 0.111 nan 8.230 nan 0.000 0.452 170 Q N 5.774 125.609 119.800 0.059 0.000 2.798 170 Q HA 0.513 4.858 4.340 0.008 0.000 0.250 170 Q C -0.401 175.639 176.000 0.067 0.000 1.006 170 Q CA -0.591 55.247 55.803 0.058 0.000 0.759 170 Q CB 1.284 30.051 28.738 0.048 0.000 1.201 170 Q HN 0.860 nan 8.270 nan 0.000 0.486 171 A N 1.061 123.924 122.820 0.072 0.000 2.407 171 A HA 0.133 4.458 4.320 0.008 0.000 0.248 171 A C 1.141 178.769 177.584 0.072 0.000 1.082 171 A CA -0.276 51.807 52.037 0.078 0.000 0.785 171 A CB 0.802 19.846 19.000 0.073 0.000 1.020 171 A HN 0.563 nan 8.150 nan 0.000 0.489 172 V N 1.477 121.434 119.914 0.071 0.000 2.515 172 V HA 0.251 4.376 4.120 0.008 0.000 0.250 172 V C 1.006 177.134 176.094 0.056 0.000 1.058 172 V CA 2.337 64.672 62.300 0.059 0.000 1.064 172 V CB -0.396 31.460 31.823 0.054 0.000 0.675 172 V HN 1.412 nan 8.190 nan 0.000 0.461 173 A N -0.952 121.904 122.820 0.059 0.000 2.488 173 A HA 0.865 5.190 4.320 0.008 0.000 0.295 173 A C -0.700 176.925 177.584 0.069 0.000 1.045 173 A CA 0.106 52.178 52.037 0.058 0.000 0.703 173 A CB 1.549 20.567 19.000 0.031 0.000 1.271 173 A HN 1.009 nan 8.150 nan 0.000 0.400 174 A N 1.003 123.891 122.820 0.114 0.000 2.435 174 A HA 0.963 5.288 4.320 0.008 0.000 0.304 174 A C -0.390 177.317 177.584 0.205 0.000 1.064 174 A CA -0.264 51.846 52.037 0.121 0.000 0.727 174 A CB 1.830 20.912 19.000 0.136 0.000 1.284 174 A HN 1.597 nan 8.150 nan 0.000 0.415 175 T N 1.286 115.898 114.554 0.097 0.000 2.933 175 T HA 0.608 4.963 4.350 0.008 0.000 0.305 175 T C -1.296 173.386 174.700 -0.030 0.000 1.092 175 T CA -0.330 61.868 62.100 0.163 0.000 1.008 175 T CB 0.504 69.455 68.868 0.139 0.000 1.102 175 T HN 0.488 nan 8.240 nan 0.000 0.469 176 I N 6.038 126.618 120.570 0.015 0.000 2.312 176 I HA 0.291 4.466 4.170 0.008 0.000 0.290 176 I C 1.208 177.393 176.117 0.114 0.000 1.008 176 I CA -0.581 60.699 61.300 -0.035 0.000 1.226 176 I CB 1.549 39.491 38.000 -0.096 0.000 1.371 176 I HN 0.617 nan 8.210 nan 0.000 0.468 177 L N 5.623 126.912 121.223 0.109 0.000 2.156 177 L HA -0.024 4.321 4.340 0.008 0.000 0.208 177 L C 0.052 177.035 176.870 0.189 0.000 1.095 177 L CA 0.849 55.835 54.840 0.243 0.000 0.770 177 L CB -0.401 41.746 42.059 0.147 0.000 0.914 177 L HN 0.837 nan 8.230 nan 0.000 0.439 178 N N -3.258 115.485 118.700 0.071 0.000 3.521 178 N HA 0.319 5.064 4.740 0.008 0.000 0.228 178 N C -1.373 174.128 175.510 -0.014 0.000 1.328 178 N CA -0.732 52.338 53.050 0.033 0.000 0.907 178 N CB 1.516 40.037 38.487 0.055 0.000 1.487 178 N HN -0.306 nan 8.380 nan 0.000 0.503 179 V N 0.192 120.094 119.914 -0.021 0.000 2.419 179 V HA 0.776 4.901 4.120 0.008 0.000 0.287 179 V C -0.497 175.624 176.094 0.045 0.000 1.017 179 V CA -0.211 62.064 62.300 -0.041 0.000 0.844 179 V CB 0.741 32.496 31.823 -0.114 0.000 1.011 179 V HN 1.033 nan 8.190 nan 0.000 0.429 180 T N 0.117 114.742 114.554 0.119 0.000 2.906 180 T HA 0.588 4.943 4.350 0.008 0.000 0.295 180 T C -0.353 174.440 174.700 0.154 0.000 1.075 180 T CA -0.784 61.378 62.100 0.104 0.000 1.005 180 T CB 2.044 70.940 68.868 0.046 0.000 1.136 180 T HN 0.617 nan 8.240 nan 0.000 0.498 181 E N 0.885 121.116 120.200 0.052 0.000 2.694 181 E HA 0.117 4.472 4.350 0.008 0.000 0.250 181 E C -0.823 175.681 176.600 -0.160 0.000 0.963 181 E CA 0.554 56.926 56.400 -0.047 0.000 0.949 181 E CB 0.172 29.823 29.700 -0.082 0.000 0.911 181 E HN 0.625 nan 8.360 nan 0.000 0.500 182 D N 1.768 121.941 120.400 -0.378 0.000 2.653 182 D HA 0.159 4.804 4.640 0.008 0.000 0.258 182 D C -0.940 175.008 176.300 -0.587 0.000 1.252 182 D CA -0.284 53.425 54.000 -0.485 0.000 0.777 182 D CB 0.669 41.235 40.800 -0.391 0.000 1.339 182 D HN 0.619 nan 8.370 nan 0.000 0.422 183 H N 1.570 120.499 119.070 -0.236 0.000 2.820 183 H HA -0.145 4.417 4.556 0.009 0.000 0.295 183 H C 1.221 176.568 175.328 0.031 0.000 1.187 183 H CA 0.796 56.813 56.048 -0.052 0.000 1.144 183 H CB -0.880 28.885 29.762 0.005 0.000 1.354 183 H HN 0.421 nan 8.280 nan 0.000 0.395 184 M N 0.370 119.968 119.600 -0.003 0.000 2.476 184 M HA -0.071 4.414 4.480 0.008 0.000 0.262 184 M C 1.957 178.274 176.300 0.029 0.000 1.079 184 M CA 1.420 56.738 55.300 0.030 0.000 1.104 184 M CB -0.452 32.114 32.600 -0.057 0.000 1.409 184 M HN 0.326 nan 8.290 nan 0.000 0.467 185 D N -0.403 120.007 120.400 0.016 0.000 2.350 185 D HA -0.172 4.473 4.640 0.008 0.000 0.216 185 D C 1.614 177.891 176.300 -0.037 0.000 0.968 185 D CA 0.832 54.829 54.000 -0.004 0.000 0.894 185 D CB -0.277 40.528 40.800 0.008 0.000 0.909 185 D HN 0.245 nan 8.370 nan 0.000 0.520 186 R N -0.973 119.492 120.500 -0.058 0.000 2.437 186 R HA 0.095 4.440 4.340 0.008 0.000 0.257 186 R C -0.328 175.678 176.300 -0.491 0.000 0.927 186 R CA -0.099 55.834 56.100 -0.280 0.000 1.078 186 R CB 0.404 30.508 30.300 -0.328 0.000 1.161 186 R HN 0.202 nan 8.270 nan 0.000 0.529 187 Y N 1.144 121.514 120.300 0.117 0.000 2.787 187 Y HA 0.296 4.851 4.550 0.008 0.000 0.352 187 Y C -1.626 174.319 175.900 0.075 0.000 1.027 187 Y CA -2.651 55.536 58.100 0.146 0.000 1.219 187 Y CB 1.466 40.028 38.460 0.170 0.000 1.110 187 Y HN -0.072 nan 8.280 nan 0.000 0.614 188 P HA -0.079 nan 4.420 nan 0.000 0.230 188 P C 0.418 177.502 177.300 -0.361 0.000 1.158 188 P CA 1.122 64.138 63.100 -0.140 0.000 0.769 188 P CB 0.101 31.663 31.700 -0.229 0.000 0.807 189 F N 0.154 120.178 119.950 0.123 0.000 2.668 189 F HA 0.433 4.965 4.527 0.008 0.000 0.297 189 F C 1.768 177.631 175.800 0.104 0.000 1.124 189 F CA 0.455 58.514 58.000 0.099 0.000 1.353 189 F CB -0.340 38.717 39.000 0.095 0.000 0.992 189 F HN 0.033 nan 8.300 nan 0.000 0.524 190 G N 0.467 109.387 108.800 0.201 0.000 2.642 190 G HA2 -0.328 3.637 3.960 0.008 0.000 0.231 190 G HA3 -0.328 3.637 3.960 0.008 0.000 0.231 190 G C 0.543 175.535 174.900 0.153 0.000 1.338 190 G CA -0.154 45.029 45.100 0.139 0.000 0.883 190 G HN 0.229 nan 8.290 nan 0.000 0.570 191 L N -0.085 121.204 121.223 0.110 0.000 2.042 191 L HA -0.061 4.284 4.340 0.008 0.000 0.210 191 L C 2.986 179.922 176.870 0.109 0.000 1.076 191 L CA 3.155 58.074 54.840 0.132 0.000 0.749 191 L CB -0.426 41.689 42.059 0.094 0.000 0.893 191 L HN 0.626 nan 8.230 nan 0.000 0.432 192 Q N -0.837 119.013 119.800 0.083 0.000 2.224 192 Q HA -0.227 4.118 4.340 0.008 0.000 0.203 192 Q C 2.082 178.104 176.000 0.037 0.000 0.970 192 Q CA 1.397 57.228 55.803 0.047 0.000 0.865 192 Q CB -0.271 28.498 28.738 0.052 0.000 0.922 192 Q HN 0.704 nan 8.270 nan 0.000 0.445 193 Q N -0.479 119.377 119.800 0.094 0.000 2.083 193 Q HA -0.171 4.174 4.340 0.008 0.000 0.198 193 Q C 1.895 177.836 176.000 -0.099 0.000 0.969 193 Q CA 0.875 56.739 55.803 0.101 0.000 0.838 193 Q CB -0.102 28.823 28.738 0.311 0.000 0.900 193 Q HN 0.336 nan 8.270 nan 0.000 0.436 194 Y N 1.555 121.554 120.300 -0.503 0.000 2.128 194 Y HA -0.263 4.292 4.550 0.008 0.000 0.284 194 Y C 2.330 177.956 175.900 -0.456 0.000 1.154 194 Y CA 2.190 59.699 58.100 -0.986 0.000 1.149 194 Y CB -0.425 37.633 38.460 -0.670 0.000 0.976 194 Y HN 0.046 nan 8.280 nan 0.000 0.505 195 R N 0.301 120.598 120.500 -0.337 0.000 2.081 195 R HA -0.160 4.185 4.340 0.008 0.000 0.235 195 R C 2.304 178.470 176.300 -0.223 0.000 1.131 195 R CA 1.352 57.254 56.100 -0.330 0.000 0.960 195 R CB -0.579 29.626 30.300 -0.158 0.000 0.856 195 R HN 0.450 nan 8.270 nan 0.000 0.436 196 A N 1.155 123.894 122.820 -0.135 0.000 1.933 196 A HA 0.054 4.379 4.320 0.008 0.000 0.218 196 A C 1.372 178.911 177.584 -0.075 0.000 1.175 196 A CA 1.188 53.182 52.037 -0.072 0.000 0.628 196 A CB -0.614 18.372 19.000 -0.023 0.000 0.814 196 A HN 0.559 nan 8.150 nan 0.000 0.444 200 R N 0.719 121.177 120.500 -0.070 0.000 2.159 200 R HA -0.060 4.285 4.340 0.008 0.000 0.237 200 R C 2.022 178.292 176.300 -0.051 0.000 1.131 200 R CA 1.609 57.690 56.100 -0.031 0.000 0.982 200 R CB -0.124 30.165 30.300 -0.019 0.000 0.868 200 R HN 0.351 nan 8.270 nan 0.000 0.453 201 I N 0.164 120.635 120.570 -0.165 0.000 2.454 201 I HA -0.277 3.897 4.170 0.008 0.000 0.254 201 I C 1.077 177.143 176.117 -0.084 0.000 1.156 201 I CA 1.277 62.467 61.300 -0.184 0.000 1.433 201 I CB 0.125 37.928 38.000 -0.329 0.000 1.082 201 I HN 0.131 nan 8.210 nan 0.000 0.432 202 Y N 1.028 121.326 120.300 -0.003 0.000 2.519 202 Y HA 0.070 4.625 4.550 0.008 0.000 0.287 202 Y C 0.874 176.779 175.900 0.007 0.000 1.128 202 Y CA -0.210 57.891 58.100 0.002 0.000 1.282 202 Y CB -0.658 37.800 38.460 -0.003 0.000 1.027 202 Y HN 0.135 nan 8.280 nan 0.000 0.551 203 E N 2.085 122.375 120.200 0.149 0.000 2.498 203 E HA -0.089 4.266 4.350 0.008 0.000 0.252 203 E C 0.152 176.799 176.600 0.078 0.000 1.025 203 E CA 0.242 56.697 56.400 0.092 0.000 0.938 203 E CB -0.109 29.627 29.700 0.061 0.000 0.947 203 E HN 0.285 nan 8.360 nan 0.000 0.478 204 N N 0.309 119.049 118.700 0.067 0.000 2.800 204 N HA -0.206 4.538 4.740 0.008 0.000 0.250 204 N C -0.634 174.914 175.510 0.064 0.000 1.078 204 N CA 1.047 54.130 53.050 0.055 0.000 0.804 204 N CB -1.337 37.178 38.487 0.047 0.000 1.135 204 N HN 0.533 nan 8.380 nan 0.000 0.565 205 A N 0.641 123.512 122.820 0.085 0.000 2.440 205 A HA 0.246 4.571 4.320 0.008 0.000 0.251 205 A C 1.411 179.035 177.584 0.066 0.000 1.089 205 A CA 0.350 52.442 52.037 0.092 0.000 0.779 205 A CB 0.667 19.756 19.000 0.149 0.000 1.022 205 A HN 0.298 nan 8.150 nan 0.000 0.492 206 K N 1.601 122.036 120.400 0.058 0.000 2.025 206 K HA 0.032 4.357 4.320 0.008 0.000 0.207 206 K C 0.016 176.640 176.600 0.040 0.000 1.049 206 K CA 1.353 57.666 56.287 0.044 0.000 0.933 206 K CB -0.014 32.511 32.500 0.042 0.000 0.714 206 K HN 0.504 nan 8.250 nan 0.000 0.438 207 V N 0.949 120.892 119.914 0.048 0.000 2.604 207 V HA 0.252 4.377 4.120 0.008 0.000 0.305 207 V C -0.766 175.361 176.094 0.055 0.000 1.043 207 V CA -1.058 61.267 62.300 0.041 0.000 0.888 207 V CB 1.563 33.412 31.823 0.044 0.000 0.995 207 V HN 0.246 nan 8.190 nan 0.000 0.429 208 C N 4.283 123.591 119.300 0.012 0.000 2.355 208 C HA 0.718 5.183 4.460 0.008 0.000 0.332 208 C C 0.145 175.139 174.990 0.007 0.000 1.255 208 C CA -0.711 58.303 59.018 -0.006 0.000 1.792 208 C CB 1.176 28.720 27.740 -0.327 0.000 2.300 208 C HN 0.632 nan 8.230 nan 0.000 0.515 209 V N 4.706 124.699 119.914 0.132 0.000 2.350 209 V HA 0.528 4.653 4.120 0.008 0.000 0.285 209 V C 0.120 176.356 176.094 0.236 0.000 1.014 209 V CA -0.221 62.171 62.300 0.153 0.000 0.831 209 V CB 1.255 33.156 31.823 0.131 0.000 1.000 209 V HN 0.801 nan 8.190 nan 0.000 0.433 210 V N 2.154 122.141 119.914 0.121 0.000 2.994 210 V HA 0.697 4.822 4.120 0.008 0.000 0.318 210 V C -0.150 175.787 176.094 -0.261 0.000 1.085 210 V CA -0.881 61.436 62.300 0.029 0.000 0.998 210 V CB 2.154 33.938 31.823 -0.065 0.000 1.063 210 V HN 0.690 nan 8.190 nan 0.000 0.447 211 N N 1.621 120.053 118.700 -0.446 0.000 2.439 211 N HA 0.469 5.214 4.740 0.008 0.000 0.249 211 N C 0.773 176.020 175.510 -0.439 0.000 1.003 211 N CA 0.220 52.722 53.050 -0.913 0.000 0.942 211 N CB 1.550 39.680 38.487 -0.595 0.000 1.115 211 N HN 1.003 nan 8.380 nan 0.000 0.505 212 A N 3.131 125.716 122.820 -0.391 0.000 2.070 212 A HA -0.087 4.238 4.320 0.008 0.000 0.220 212 A C 1.046 178.553 177.584 -0.129 0.000 1.159 212 A CA 1.125 53.055 52.037 -0.177 0.000 0.656 212 A CB 0.035 18.976 19.000 -0.099 0.000 0.800 212 A HN 0.688 nan 8.150 nan 0.000 0.453 213 D N -0.501 119.810 120.400 -0.149 0.000 2.349 213 D HA 0.064 4.709 4.640 0.008 0.000 0.214 213 D C -0.473 175.787 176.300 -0.067 0.000 1.063 213 D CA 0.343 54.297 54.000 -0.076 0.000 0.847 213 D CB 0.371 41.148 40.800 -0.039 0.000 0.933 213 D HN 0.313 nan 8.370 nan 0.000 0.513 214 D N 0.047 120.390 120.400 -0.096 0.000 2.358 214 D HA 0.306 4.950 4.640 0.008 0.000 0.253 214 D C 0.852 177.117 176.300 -0.057 0.000 1.288 214 D CA -0.555 53.409 54.000 -0.061 0.000 0.950 214 D CB 1.304 42.072 40.800 -0.054 0.000 1.197 214 D HN -0.118 nan 8.370 nan 0.000 0.550 215 A N 3.853 126.650 122.820 -0.039 0.000 1.978 215 A HA -0.111 4.214 4.320 0.008 0.000 0.220 215 A C 2.081 179.652 177.584 -0.023 0.000 1.170 215 A CA 0.902 52.919 52.037 -0.033 0.000 0.636 215 A CB -0.333 18.653 19.000 -0.024 0.000 0.810 215 A HN 0.688 nan 8.150 nan 0.000 0.448 216 L N 0.190 121.401 121.223 -0.020 0.000 2.456 216 L HA -0.098 4.247 4.340 0.008 0.000 0.224 216 L C 2.575 179.438 176.870 -0.010 0.000 1.148 216 L CA 1.451 56.279 54.840 -0.019 0.000 0.825 216 L CB -0.762 41.281 42.059 -0.027 0.000 0.937 216 L HN 0.659 nan 8.230 nan 0.000 0.450 217 T N -3.722 110.832 114.554 0.000 0.000 3.088 217 T HA 0.068 4.423 4.350 0.008 0.000 0.259 217 T C 0.773 175.555 174.700 0.137 0.000 1.122 217 T CA 0.090 62.226 62.100 0.059 0.000 1.095 217 T CB -0.084 68.807 68.868 0.038 0.000 0.930 217 T HN 0.070 nan 8.240 nan 0.000 0.508 218 M N 3.269 122.895 119.600 0.043 0.000 2.188 218 M HA 0.429 4.914 4.480 0.008 0.000 0.357 218 M C -2.259 174.042 176.300 0.002 0.000 1.204 218 M CA -2.255 53.036 55.300 -0.015 0.000 1.095 218 M CB 1.510 34.081 32.600 -0.048 0.000 1.604 218 M HN 0.020 nan 8.290 nan 0.000 0.464 219 P HA 0.585 nan 4.420 nan 0.000 0.281 219 P C -1.147 176.123 177.300 -0.050 0.000 1.281 219 P CA -0.424 62.659 63.100 -0.029 0.000 0.811 219 P CB 1.127 32.770 31.700 -0.095 0.000 1.154 226 R N -0.528 119.959 120.500 -0.022 0.000 2.738 226 R HA 0.427 4.772 4.340 0.008 0.000 0.268 226 R C 0.194 176.471 176.300 -0.039 0.000 1.062 226 R CA -0.061 56.019 56.100 -0.034 0.000 1.158 226 R CB 0.264 30.552 30.300 -0.020 0.000 1.046 226 R HN 0.730 nan 8.270 nan 0.000 0.493 227 C N 1.174 120.432 119.300 -0.069 0.000 2.657 227 C HA 0.182 4.647 4.460 0.008 0.000 0.404 227 C C 1.070 176.058 174.990 -0.004 0.000 1.291 227 C CA -0.907 58.068 59.018 -0.072 0.000 2.218 227 C CB 0.275 27.924 27.740 -0.152 0.000 2.687 227 C HN 0.425 nan 8.230 nan 0.000 0.634 228 V N 3.188 123.125 119.914 0.038 0.000 2.811 228 V HA 0.417 4.542 4.120 0.008 0.000 0.302 228 V C 0.543 176.707 176.094 0.117 0.000 1.063 228 V CA 0.280 62.647 62.300 0.113 0.000 1.088 228 V CB 1.183 33.096 31.823 0.150 0.000 0.982 228 V HN 1.103 nan 8.190 nan 0.000 0.485 229 S N 3.496 119.301 115.700 0.176 0.000 2.568 229 S HA 0.890 5.365 4.470 0.008 0.000 0.293 229 S C -0.943 173.837 174.600 0.301 0.000 1.089 229 S CA -0.764 57.518 58.200 0.137 0.000 0.945 229 S CB 2.015 65.238 63.200 0.038 0.000 1.077 229 S HN 0.738 nan 8.310 nan 0.000 0.485 230 F N -0.873 119.147 119.950 0.117 0.000 2.577 230 F HA 1.026 5.558 4.527 0.008 0.000 0.318 230 F C 0.074 175.956 175.800 0.136 0.000 1.065 230 F CA -0.452 57.642 58.000 0.157 0.000 0.929 230 F CB 1.443 40.489 39.000 0.077 0.000 1.237 230 F HN 1.035 nan 8.300 nan 0.000 0.468 231 G N 0.843 109.822 108.800 0.298 0.000 2.548 231 G HA2 0.424 4.389 3.960 0.008 0.000 0.301 231 G HA3 0.424 4.389 3.960 0.008 0.000 0.301 231 G C -0.958 174.092 174.900 0.249 0.000 1.349 231 G CA -0.283 44.907 45.100 0.150 0.000 0.792 231 G HN 0.698 nan 8.290 nan 0.000 0.481 232 V N 0.400 120.422 119.914 0.180 0.000 2.283 232 V HA 0.027 4.152 4.120 0.008 0.000 0.239 232 V C 1.981 178.187 176.094 0.187 0.000 1.035 232 V CA 1.595 64.010 62.300 0.192 0.000 1.018 232 V CB -0.244 31.667 31.823 0.148 0.000 0.658 232 V HN 0.621 nan 8.190 nan 0.000 0.459 233 N N 0.057 118.827 118.700 0.116 0.000 2.254 233 N HA 0.235 4.979 4.740 0.008 0.000 0.190 233 N C 0.237 175.738 175.510 -0.015 0.000 1.107 233 N CA 0.296 53.385 53.050 0.065 0.000 0.869 233 N CB 0.676 39.183 38.487 0.034 0.000 0.983 233 N HN 0.575 nan 8.380 nan 0.000 0.487 234 M N -2.406 117.203 119.600 0.016 0.000 2.622 234 M HA 0.726 5.211 4.480 0.008 0.000 0.276 234 M C -0.488 175.847 176.300 0.057 0.000 1.265 234 M CA -0.807 54.464 55.300 -0.049 0.000 0.850 234 M CB 2.731 35.305 32.600 -0.043 0.000 1.720 234 M HN -0.081 nan 8.290 nan 0.000 0.465 235 G N 0.593 109.428 108.800 0.059 0.000 2.375 235 G HA2 -0.011 3.954 3.960 0.008 0.000 0.663 235 G HA3 -0.011 3.954 3.960 0.008 0.000 0.663 235 G C -0.815 174.253 174.900 0.280 0.000 1.391 235 G CA -0.336 44.864 45.100 0.166 0.000 0.949 235 G HN 0.818 nan 8.290 nan 0.000 0.646 236 D N -0.717 119.847 120.400 0.273 0.000 2.149 236 D HA -0.042 4.603 4.640 0.008 0.000 0.198 236 D C 0.318 176.725 176.300 0.179 0.000 0.990 236 D CA 1.766 55.907 54.000 0.236 0.000 0.839 236 D CB 0.040 40.995 40.800 0.259 0.000 0.948 236 D HN 0.333 nan 8.370 nan 0.000 0.460 237 Y N 0.551 120.975 120.300 0.207 0.000 2.328 237 Y HA 0.299 4.853 4.550 0.008 0.000 0.337 237 Y C 0.785 176.790 175.900 0.175 0.000 0.966 237 Y CA -0.805 57.362 58.100 0.112 0.000 1.136 237 Y CB 1.100 39.635 38.460 0.125 0.000 1.170 237 Y HN 0.003 nan 8.280 nan 0.000 0.470 238 H N 1.346 120.552 119.070 0.227 0.000 2.933 238 H HA 0.603 5.164 4.556 0.008 0.000 0.310 238 H C -1.790 173.638 175.328 0.167 0.000 1.351 238 H CA -1.200 54.963 56.048 0.192 0.000 1.137 238 H CB 1.031 30.872 29.762 0.132 0.000 1.853 238 H HN 0.541 nan 8.280 nan 0.000 0.539 239 L N 0.956 122.343 121.223 0.274 0.000 2.334 239 L HA 0.383 4.727 4.340 0.008 0.000 0.275 239 L C 0.345 177.382 176.870 0.279 0.000 1.036 239 L CA -0.672 54.296 54.840 0.213 0.000 0.807 239 L CB 1.431 43.614 42.059 0.207 0.000 1.231 239 L HN 0.624 nan 8.230 nan 0.000 0.438 240 N N 1.483 120.344 118.700 0.269 0.000 2.448 240 N HA 0.436 5.181 4.740 0.008 0.000 0.279 240 N C -1.148 174.644 175.510 0.471 0.000 1.025 240 N CA -0.330 52.918 53.050 0.329 0.000 0.898 240 N CB 0.900 39.567 38.487 0.300 0.000 1.303 240 N HN 0.744 nan 8.380 nan 0.000 0.495 246 T N 2.318 116.752 114.554 -0.200 0.000 2.876 246 T HA 0.573 4.928 4.350 0.008 0.000 0.289 246 T C -1.376 173.117 174.700 -0.346 0.000 1.014 246 T CA -0.526 61.484 62.100 -0.151 0.000 0.986 246 T CB 0.648 69.381 68.868 -0.225 0.000 1.021 246 T HN 0.265 nan 8.240 nan 0.000 0.458 247 W N 2.071 123.266 121.300 -0.175 0.000 2.736 247 W HA 0.627 5.292 4.660 0.009 0.000 0.335 247 W C -0.670 175.777 176.519 -0.121 0.000 1.059 247 W CA -1.010 56.239 57.345 -0.160 0.000 1.226 247 W CB 0.982 30.370 29.460 -0.120 0.000 1.416 247 W HN 0.371 nan 8.180 nan 0.000 0.505 248 L N 4.283 125.565 121.223 0.099 0.000 2.367 248 L HA 0.501 4.846 4.340 0.008 0.000 0.275 248 L C 0.496 177.403 176.870 0.061 0.000 1.129 248 L CA -0.342 54.537 54.840 0.064 0.000 0.839 248 L CB 0.185 42.269 42.059 0.041 0.000 1.133 248 L HN 0.404 nan 8.230 nan 0.000 0.453 249 R N 2.526 122.965 120.500 -0.101 0.000 2.807 249 R HA 0.725 5.070 4.340 0.008 0.000 0.276 249 R C -1.375 174.701 176.300 -0.373 0.000 0.979 249 R CA -0.940 55.017 56.100 -0.238 0.000 0.928 249 R CB 2.768 32.853 30.300 -0.358 0.000 1.191 249 R HN 0.293 nan 8.270 nan 0.000 0.471 250 V N 2.596 122.320 119.914 -0.316 0.000 2.409 250 V HA 0.195 4.319 4.120 0.008 0.000 0.290 250 V C -0.150 175.793 176.094 -0.252 0.000 1.017 250 V CA -0.925 61.111 62.300 -0.441 0.000 0.841 250 V CB 1.197 32.707 31.823 -0.521 0.000 1.003 250 V HN 0.750 nan 8.190 nan 0.000 0.426 251 K N 3.925 124.251 120.400 -0.123 0.000 3.148 251 K HA -0.250 4.075 4.320 0.008 0.000 0.267 251 K C 1.148 177.787 176.600 0.066 0.000 0.996 251 K CA 0.687 56.997 56.287 0.039 0.000 0.737 251 K CB -1.430 31.046 32.500 -0.041 0.000 1.308 251 K HN 1.541 nan 8.250 nan 0.000 0.470 252 G N 0.016 108.913 108.800 0.160 0.000 2.225 252 G HA2 -0.373 3.592 3.960 0.008 0.000 0.254 252 G HA3 -0.373 3.592 3.960 0.008 0.000 0.254 252 G C -0.113 174.786 174.900 -0.003 0.000 0.988 252 G CA 0.472 45.641 45.100 0.114 0.000 0.625 252 G HN 0.561 nan 8.290 nan 0.000 0.527 253 E N 1.161 121.327 120.200 -0.056 0.000 2.174 253 E HA 0.502 4.857 4.350 0.008 0.000 0.282 253 E C 0.242 176.783 176.600 -0.097 0.000 0.992 253 E CA -0.752 55.599 56.400 -0.081 0.000 0.803 253 E CB 0.411 30.067 29.700 -0.073 0.000 1.090 253 E HN 0.285 nan 8.360 nan 0.000 0.396 254 K N 2.657 122.979 120.400 -0.131 0.000 2.412 254 K HA 0.034 4.359 4.320 0.008 0.000 0.281 254 K C 0.735 177.352 176.600 0.028 0.000 1.027 254 K CA 0.057 56.285 56.287 -0.099 0.000 0.989 254 K CB 1.065 33.314 32.500 -0.418 0.000 0.935 254 K HN 0.495 nan 8.250 nan 0.000 0.475 255 V N 1.198 121.185 119.914 0.121 0.000 3.562 255 V HA 0.334 4.459 4.120 0.008 0.000 0.270 255 V C -0.284 175.908 176.094 0.164 0.000 1.418 255 V CA -0.175 62.193 62.300 0.113 0.000 1.033 255 V CB 0.216 32.068 31.823 0.049 0.000 0.820 255 V HN 0.503 nan 8.190 nan 0.000 0.441 256 L N 1.658 123.021 121.223 0.234 0.000 2.641 256 L HA 0.561 4.906 4.340 0.008 0.000 0.261 256 L C -1.238 175.516 176.870 -0.194 0.000 0.926 256 L CA -0.211 54.660 54.840 0.052 0.000 0.917 256 L CB 1.948 43.996 42.059 -0.018 0.000 1.361 256 L HN 0.196 nan 8.230 nan 0.000 0.417 257 N N 3.000 121.259 118.700 -0.734 0.000 2.430 257 N HA 0.132 4.877 4.740 0.008 0.000 0.265 257 N C 1.007 176.116 175.510 -0.669 0.000 1.100 257 N CA 0.299 52.562 53.050 -1.312 0.000 0.961 257 N CB 1.708 39.279 38.487 -1.527 0.000 1.075 257 N HN 0.622 nan 8.380 nan 0.000 0.478 258 V N 2.680 122.223 119.914 -0.619 0.000 3.444 258 V HA -0.102 4.023 4.120 0.008 0.000 0.271 258 V C 1.911 177.823 176.094 -0.304 0.000 1.188 258 V CA 1.350 63.373 62.300 -0.462 0.000 1.168 258 V CB -0.912 30.411 31.823 -0.835 0.000 0.810 258 V HN 0.758 nan 8.190 nan 0.000 0.500 259 K N 0.286 120.488 120.400 -0.330 0.000 2.360 259 K HA -0.100 4.225 4.320 0.008 0.000 0.201 259 K C 1.564 178.074 176.600 -0.149 0.000 1.046 259 K CA 1.542 57.707 56.287 -0.204 0.000 0.945 259 K CB -0.223 32.145 32.500 -0.219 0.000 0.750 259 K HN 0.456 nan 8.250 nan 0.000 0.464 260 E N 0.670 120.764 120.200 -0.177 0.000 2.435 260 E HA 0.069 4.424 4.350 0.008 0.000 0.195 260 E C 0.562 177.127 176.600 -0.058 0.000 1.029 260 E CA 0.480 56.813 56.400 -0.111 0.000 0.865 260 E CB -0.035 29.592 29.700 -0.121 0.000 0.833 260 E HN 0.468 nan 8.360 nan 0.000 0.510 261 M N 0.559 120.132 119.600 -0.045 0.000 2.291 261 M HA 0.122 4.607 4.480 0.008 0.000 0.324 261 M C 1.287 177.606 176.300 0.031 0.000 1.148 261 M CA -0.202 55.112 55.300 0.023 0.000 1.104 261 M CB 0.903 33.551 32.600 0.081 0.000 1.483 261 M HN -0.346 nan 8.290 nan 0.000 0.467 262 K N 1.299 121.721 120.400 0.037 0.000 2.323 262 K HA 0.296 4.621 4.320 0.008 0.000 0.197 262 K C 0.338 176.943 176.600 0.008 0.000 1.043 262 K CA 0.558 56.847 56.287 0.004 0.000 0.997 262 K CB -0.107 32.369 32.500 -0.040 0.000 0.807 262 K HN 0.577 nan 8.250 nan 0.000 0.497 263 L N 1.570 122.821 121.223 0.047 0.000 2.399 263 L HA 0.159 4.504 4.340 0.008 0.000 0.266 263 L C 0.758 177.640 176.870 0.020 0.000 1.114 263 L CA -0.410 54.444 54.840 0.023 0.000 0.804 263 L CB 1.210 43.306 42.059 0.063 0.000 1.146 263 L HN 0.048 nan 8.230 nan 0.000 0.451 264 S N -0.278 115.345 115.700 -0.128 0.000 2.806 264 S HA 0.936 5.411 4.470 0.008 0.000 0.306 264 S C -0.295 173.918 174.600 -0.644 0.000 1.167 264 S CA -0.324 57.711 58.200 -0.274 0.000 0.847 264 S CB 1.719 64.884 63.200 -0.059 0.000 1.216 264 S HN 1.252 nan 8.310 nan 0.000 0.532 265 G N 0.144 108.495 108.800 -0.748 0.000 2.895 265 G HA2 -0.109 3.856 3.960 0.008 0.000 0.686 265 G HA3 -0.109 3.856 3.960 0.008 0.000 0.686 265 G C 0.068 174.350 174.900 -1.031 0.000 1.108 265 G CA 0.100 44.776 45.100 -0.707 0.000 0.761 265 G HN 0.938 nan 8.290 nan 0.000 0.611 266 Q N 0.486 119.999 119.800 -0.479 0.000 2.135 266 Q HA -0.219 4.126 4.340 0.008 0.000 0.204 266 Q C 2.398 178.291 176.000 -0.177 0.000 0.981 266 Q CA 2.185 57.870 55.803 -0.195 0.000 0.856 266 Q CB -0.155 28.620 28.738 0.061 0.000 0.902 266 Q HN 0.960 nan 8.270 nan 0.000 0.425 267 H N -1.114 117.879 119.070 -0.129 0.000 2.457 267 H HA 0.012 4.573 4.556 0.008 0.000 0.294 267 H C 1.169 176.449 175.328 -0.079 0.000 1.064 267 H CA 1.058 57.072 56.048 -0.056 0.000 1.330 267 H CB -0.205 29.522 29.762 -0.058 0.000 1.395 267 H HN 0.281 nan 8.280 nan 0.000 0.541 268 N N 0.558 118.838 118.700 -0.701 0.000 2.416 268 N HA -0.082 4.663 4.740 0.008 0.000 0.177 268 N C 1.374 176.790 175.510 -0.157 0.000 1.036 268 N CA 0.446 53.258 53.050 -0.398 0.000 0.901 268 N CB -0.201 38.004 38.487 -0.470 0.000 0.976 268 N HN 0.328 nan 8.380 nan 0.000 0.444 269 Y N 1.299 121.534 120.300 -0.108 0.000 2.220 269 Y HA -0.073 4.482 4.550 0.008 0.000 0.291 269 Y C 2.740 178.636 175.900 -0.007 0.000 1.129 269 Y CA 1.116 59.191 58.100 -0.041 0.000 1.161 269 Y CB -1.336 37.115 38.460 -0.016 0.000 0.997 269 Y HN 0.135 nan 8.280 nan 0.000 0.522 270 T N -2.292 112.366 114.554 0.173 0.000 2.951 270 T HA -0.102 4.253 4.350 0.008 0.000 0.268 270 T C 1.644 176.297 174.700 -0.078 0.000 1.073 270 T CA 1.195 63.392 62.100 0.162 0.000 1.134 270 T CB -0.348 68.725 68.868 0.343 0.000 0.884 270 T HN 0.151 nan 8.240 nan 0.000 0.479 271 N N 2.297 120.957 118.700 -0.066 0.000 2.120 271 N HA 0.077 4.822 4.740 0.008 0.000 0.188 271 N C 2.228 177.623 175.510 -0.191 0.000 1.024 271 N CA 1.508 54.463 53.050 -0.157 0.000 0.852 271 N CB -0.810 37.631 38.487 -0.077 0.000 1.003 271 N HN 0.622 nan 8.380 nan 0.000 0.424 272 A N 1.128 123.896 122.820 -0.086 0.000 1.902 272 A HA -0.047 4.278 4.320 0.008 0.000 0.217 272 A C 2.370 179.893 177.584 -0.102 0.000 1.181 272 A CA 0.868 52.867 52.037 -0.064 0.000 0.623 272 A CB -0.699 18.324 19.000 0.039 0.000 0.818 272 A HN 0.211 nan 8.150 nan 0.000 0.443 273 L N -0.836 120.330 121.223 -0.096 0.000 2.017 273 L HA -0.213 4.132 4.340 0.008 0.000 0.208 273 L C 3.122 179.763 176.870 -0.381 0.000 1.073 273 L CA 1.168 55.953 54.840 -0.091 0.000 0.745 273 L CB -0.591 41.509 42.059 0.067 0.000 0.894 273 L HN 0.446 nan 8.230 nan 0.000 0.432 274 A N -0.073 122.322 122.820 -0.709 0.000 1.902 274 A HA -0.151 4.174 4.320 0.008 0.000 0.217 274 A C 2.514 179.823 177.584 -0.458 0.000 1.181 274 A CA 1.701 53.222 52.037 -0.860 0.000 0.623 274 A CB -0.657 17.647 19.000 -1.160 0.000 0.818 274 A HN 0.411 nan 8.150 nan 0.000 0.443 275 A N -0.688 121.930 122.820 -0.338 0.000 1.898 275 A HA -0.001 4.324 4.320 0.008 0.000 0.216 275 A C 2.121 179.593 177.584 -0.187 0.000 1.181 275 A CA 1.654 53.554 52.037 -0.228 0.000 0.620 275 A CB -0.572 18.307 19.000 -0.201 0.000 0.819 275 A HN 0.563 nan 8.150 nan 0.000 0.442 276 L N -0.271 120.849 121.223 -0.172 0.000 2.046 276 L HA -0.052 4.293 4.340 0.008 0.000 0.208 276 L C 2.751 179.519 176.870 -0.171 0.000 1.077 276 L CA 2.007 56.797 54.840 -0.083 0.000 0.747 276 L CB -0.710 41.382 42.059 0.055 0.000 0.896 276 L HN 0.357 nan 8.230 nan 0.000 0.432 277 A N -0.582 121.908 122.820 -0.550 0.000 1.908 277 A HA -0.209 4.116 4.320 0.008 0.000 0.218 277 A C 2.250 179.673 177.584 -0.268 0.000 1.181 277 A CA 2.159 53.731 52.037 -0.774 0.000 0.627 277 A CB -0.928 17.433 19.000 -1.064 0.000 0.818 277 A HN 0.488 nan 8.150 nan 0.000 0.445 278 L N -0.965 120.134 121.223 -0.206 0.000 2.056 278 L HA -0.159 4.186 4.340 0.008 0.000 0.207 278 L C 3.100 179.937 176.870 -0.056 0.000 1.078 278 L CA 1.016 55.797 54.840 -0.099 0.000 0.749 278 L CB -0.556 41.446 42.059 -0.094 0.000 0.901 278 L HN 0.430 nan 8.230 nan 0.000 0.433 279 A N -0.089 122.693 122.820 -0.062 0.000 1.902 279 A HA -0.229 4.096 4.320 0.008 0.000 0.217 279 A C 1.933 179.520 177.584 0.005 0.000 1.181 279 A CA 1.953 53.974 52.037 -0.026 0.000 0.623 279 A CB -0.543 18.440 19.000 -0.028 0.000 0.818 279 A HN 0.338 nan 8.150 nan 0.000 0.443 280 D N 0.162 120.577 120.400 0.025 0.000 2.123 280 D HA -0.094 4.550 4.640 0.008 0.000 0.196 280 D C 2.185 178.518 176.300 0.054 0.000 0.992 280 D CA 1.686 55.727 54.000 0.069 0.000 0.833 280 D CB -0.444 40.452 40.800 0.160 0.000 0.954 280 D HN 0.429 nan 8.370 nan 0.000 0.455 281 A N 0.613 123.456 122.820 0.038 0.000 1.969 281 A HA 0.058 4.383 4.320 0.008 0.000 0.218 281 A C 2.158 179.760 177.584 0.031 0.000 1.169 281 A CA 1.705 53.765 52.037 0.038 0.000 0.635 281 A CB -0.401 18.617 19.000 0.029 0.000 0.810 281 A HN 0.221 nan 8.150 nan 0.000 0.445 282 A N -1.820 121.013 122.820 0.021 0.000 2.238 282 A HA 0.405 4.730 4.320 0.008 0.000 0.208 282 A C 1.755 179.351 177.584 0.019 0.000 1.177 282 A CA 1.214 53.263 52.037 0.021 0.000 0.804 282 A CB -0.837 18.171 19.000 0.014 0.000 0.823 282 A HN 1.837 nan 8.150 nan 0.000 0.482 283 G N -1.319 107.495 108.800 0.023 0.000 2.141 283 G HA2 -0.195 3.770 3.960 0.008 0.000 0.242 283 G HA3 -0.195 3.770 3.960 0.008 0.000 0.242 283 G C 0.062 174.972 174.900 0.017 0.000 0.982 283 G CA 0.143 45.256 45.100 0.021 0.000 0.662 283 G HN 0.414 nan 8.290 nan 0.000 0.527 284 L N 1.132 122.363 121.223 0.015 0.000 2.426 284 L HA 0.354 4.699 4.340 0.008 0.000 0.271 284 L C -1.586 175.293 176.870 0.016 0.000 1.169 284 L CA -1.833 53.013 54.840 0.010 0.000 0.836 284 L CB 0.526 42.587 42.059 0.004 0.000 1.112 284 L HN -0.075 nan 8.230 nan 0.000 0.465 285 P HA 0.082 nan 4.420 nan 0.000 0.267 285 P C 0.128 177.441 177.300 0.020 0.000 1.205 285 P CA -0.196 62.913 63.100 0.016 0.000 0.765 285 P CB 0.631 32.339 31.700 0.012 0.000 0.828 286 R N 3.249 123.764 120.500 0.026 0.000 2.115 286 R HA -0.128 4.217 4.340 0.008 0.000 0.230 286 R C 1.846 178.162 176.300 0.026 0.000 1.111 286 R CA 1.498 57.617 56.100 0.032 0.000 0.976 286 R CB -0.519 29.805 30.300 0.039 0.000 0.870 286 R HN 0.560 nan 8.270 nan 0.000 0.445 287 A N 0.545 123.378 122.820 0.021 0.000 1.865 287 A HA -0.213 4.112 4.320 0.008 0.000 0.217 287 A C 2.134 179.729 177.584 0.017 0.000 1.191 287 A CA 2.186 54.235 52.037 0.019 0.000 0.623 287 A CB -0.752 18.257 19.000 0.016 0.000 0.826 287 A HN 0.556 nan 8.150 nan 0.000 0.444 288 S N -0.482 115.227 115.700 0.015 0.000 2.423 288 S HA -0.088 4.387 4.470 0.008 0.000 0.231 288 S C 1.969 176.576 174.600 0.012 0.000 1.014 288 S CA 1.373 59.580 58.200 0.013 0.000 0.965 288 S CB -0.513 62.693 63.200 0.010 0.000 0.785 288 S HN 0.446 nan 8.310 nan 0.000 0.495 289 S N 2.257 117.964 115.700 0.013 0.000 2.368 289 S HA 0.133 4.608 4.470 0.008 0.000 0.224 289 S C 1.774 176.381 174.600 0.012 0.000 1.029 289 S CA 1.127 59.332 58.200 0.008 0.000 0.988 289 S CB -0.523 62.684 63.200 0.012 0.000 0.838 289 S HN 0.449 nan 8.310 nan 0.000 0.462 290 L N 1.120 122.355 121.223 0.020 0.000 2.093 290 L HA -0.096 4.249 4.340 0.008 0.000 0.208 290 L C 2.425 179.306 176.870 0.018 0.000 1.085 290 L CA 1.109 55.962 54.840 0.021 0.000 0.755 290 L CB -0.462 41.612 42.059 0.025 0.000 0.904 290 L HN 0.234 nan 8.230 nan 0.000 0.435 291 K N 0.352 120.763 120.400 0.018 0.000 2.009 291 K HA -0.201 4.124 4.320 0.008 0.000 0.210 291 K C 2.256 178.874 176.600 0.029 0.000 1.049 291 K CA 1.604 57.903 56.287 0.020 0.000 0.929 291 K CB -0.356 32.154 32.500 0.018 0.000 0.714 291 K HN 0.291 nan 8.250 nan 0.000 0.440 292 A N 1.445 124.284 122.820 0.030 0.000 1.940 292 A HA -0.146 4.179 4.320 0.008 0.000 0.219 292 A C 2.098 179.726 177.584 0.073 0.000 1.176 292 A CA 1.268 53.332 52.037 0.046 0.000 0.631 292 A CB -0.651 18.361 19.000 0.020 0.000 0.814 292 A HN 0.199 nan 8.150 nan 0.000 0.446 293 L N -0.067 121.186 121.223 0.049 0.000 2.191 293 L HA -0.162 4.183 4.340 0.008 0.000 0.212 293 L C 2.856 179.777 176.870 0.085 0.000 1.103 293 L CA 1.768 56.648 54.840 0.066 0.000 0.769 293 L CB -0.619 41.459 42.059 0.032 0.000 0.908 293 L HN 0.705 nan 8.230 nan 0.000 0.438 294 T N -5.396 109.190 114.554 0.054 0.000 3.067 294 T HA -0.062 4.293 4.350 0.008 0.000 0.261 294 T C 1.651 176.379 174.700 0.047 0.000 1.110 294 T CA 0.971 63.093 62.100 0.036 0.000 1.113 294 T CB -0.247 68.626 68.868 0.008 0.000 0.917 294 T HN 0.407 nan 8.240 nan 0.000 0.499 295 T N -1.362 113.237 114.554 0.075 0.000 3.040 295 T HA 0.285 4.640 4.350 0.008 0.000 0.252 295 T C 0.387 175.139 174.700 0.087 0.000 1.064 295 T CA -0.601 61.538 62.100 0.066 0.000 1.110 295 T CB -0.666 68.241 68.868 0.064 0.000 0.921 295 T HN 0.289 nan 8.240 nan 0.000 0.480 296 F N 4.635 124.586 119.950 0.001 0.000 2.571 296 F HA 0.304 4.836 4.527 0.009 0.000 0.384 296 F C 1.452 177.256 175.800 0.007 0.000 1.058 296 F CA -0.308 57.694 58.000 0.004 0.000 1.200 296 F CB 0.883 39.885 39.000 0.002 0.000 1.077 296 F HN 0.171 nan 8.300 nan 0.000 0.558 297 T N 2.163 116.273 114.554 -0.740 0.000 3.037 297 T HA 0.508 4.863 4.350 0.008 0.000 0.251 297 T C 0.778 175.074 174.700 -0.672 0.000 1.079 297 T CA 0.207 61.987 62.100 -0.534 0.000 1.067 297 T CB -0.530 68.167 68.868 -0.285 0.000 0.948 297 T HN 1.343 nan 8.240 nan 0.000 0.496 298 G N 0.907 108.908 108.800 -1.333 0.000 2.576 298 G HA2 0.098 4.063 3.960 0.008 0.000 0.686 298 G HA3 0.098 4.063 3.960 0.008 0.000 0.686 298 G C -1.096 173.635 174.900 -0.283 0.000 1.242 298 G CA -1.050 43.679 45.100 -0.619 0.000 0.819 298 G HN 0.464 nan 8.290 nan 0.000 0.655 299 L N 2.427 123.663 121.223 0.021 0.000 2.375 299 L HA 0.483 4.828 4.340 0.008 0.000 0.271 299 L C -1.329 175.558 176.870 0.028 0.000 1.107 299 L CA -1.958 52.934 54.840 0.086 0.000 0.806 299 L CB 1.330 43.512 42.059 0.204 0.000 1.146 299 L HN 0.454 nan 8.230 nan 0.000 0.447 300 P HA -0.062 nan 4.420 nan 0.000 0.265 300 P C -0.331 176.879 177.300 -0.150 0.000 1.187 300 P CA 0.440 63.409 63.100 -0.219 0.000 0.766 300 P CB 0.320 31.802 31.700 -0.364 0.000 0.820 301 H N -1.400 117.740 119.070 0.118 0.000 3.642 301 H HA -0.145 4.415 4.556 0.008 0.000 0.185 301 H C -0.158 175.217 175.328 0.078 0.000 0.992 301 H CA 0.883 57.009 56.048 0.130 0.000 1.216 301 H CB -1.535 28.409 29.762 0.303 0.000 1.055 301 H HN 0.470 nan 8.280 nan 0.000 0.351 302 R N 0.205 120.794 120.500 0.149 0.000 2.247 302 R HA 0.297 4.642 4.340 0.008 0.000 0.329 302 R C -0.273 176.146 176.300 0.199 0.000 1.014 302 R CA -0.695 55.491 56.100 0.144 0.000 0.907 302 R CB -0.323 30.061 30.300 0.139 0.000 1.146 302 R HN 0.179 nan 8.270 nan 0.000 0.499 303 F N 1.256 121.217 119.950 0.018 0.000 2.642 303 F HA -0.319 4.213 4.527 0.008 0.000 0.200 303 F C 0.040 175.851 175.800 0.018 0.000 1.041 303 F CA 0.990 58.998 58.000 0.013 0.000 0.851 303 F CB -0.134 38.882 39.000 0.027 0.000 0.727 303 F HN 0.519 nan 8.300 nan 0.000 0.848 304 E N 2.343 122.529 120.200 -0.024 0.000 2.113 304 E HA 0.399 4.754 4.350 0.008 0.000 0.273 304 E C -0.655 175.928 176.600 -0.029 0.000 0.924 304 E CA -0.773 55.623 56.400 -0.006 0.000 0.764 304 E CB 1.181 30.867 29.700 -0.024 0.000 1.104 304 E HN 0.144 nan 8.360 nan 0.000 0.406 305 V N 5.990 125.907 119.914 0.005 0.000 2.446 305 V HA -0.026 4.099 4.120 0.008 0.000 0.276 305 V C 1.287 177.418 176.094 0.062 0.000 1.030 305 V CA 0.145 62.468 62.300 0.038 0.000 1.033 305 V CB 0.702 32.561 31.823 0.060 0.000 0.993 305 V HN 0.696 nan 8.190 nan 0.000 0.477 306 V N 3.097 123.081 119.914 0.117 0.000 3.644 306 V HA 0.467 4.592 4.120 0.008 0.000 0.267 306 V C 0.128 176.243 176.094 0.036 0.000 1.277 306 V CA 0.288 62.633 62.300 0.076 0.000 1.096 306 V CB 0.426 32.318 31.823 0.114 0.000 0.828 306 V HN 0.552 nan 8.190 nan 0.000 0.446 307 L N 0.686 121.971 121.223 0.104 0.000 2.565 307 L HA 0.660 5.005 4.340 0.008 0.000 0.261 307 L C -1.237 175.765 176.870 0.220 0.000 0.932 307 L CA -0.473 54.407 54.840 0.068 0.000 0.878 307 L CB 2.158 44.135 42.059 -0.137 0.000 1.333 307 L HN 0.287 nan 8.230 nan 0.000 0.409 308 E N 4.205 124.509 120.200 0.172 0.000 2.267 308 E HA 0.386 4.741 4.350 0.008 0.000 0.248 308 E C -1.734 175.011 176.600 0.242 0.000 0.899 308 E CA -0.417 56.109 56.400 0.210 0.000 0.764 308 E CB 0.620 30.402 29.700 0.136 0.000 1.227 308 E HN 0.742 nan 8.360 nan 0.000 0.421 309 H N 4.401 123.559 119.070 0.146 0.000 2.894 309 H HA 0.225 4.789 4.556 0.014 0.000 0.367 309 H C -0.440 174.955 175.328 0.112 0.000 1.144 309 H CA -0.633 55.470 56.048 0.091 0.000 1.180 309 H CB 0.975 30.762 29.762 0.042 0.000 1.758 309 H HN 0.586 nan 8.280 nan 0.000 0.541 310 N N 2.632 121.127 118.700 -0.341 0.000 2.725 310 N HA -0.179 4.566 4.740 0.008 0.000 0.249 310 N C 0.937 176.400 175.510 -0.078 0.000 1.103 310 N CA 1.648 54.525 53.050 -0.288 0.000 0.707 310 N CB -1.500 36.754 38.487 -0.388 0.000 1.043 310 N HN 1.042 nan 8.380 nan 0.000 0.553 311 G N -2.777 106.017 108.800 -0.010 0.000 2.143 311 G HA2 -0.278 3.687 3.960 0.008 0.000 0.249 311 G HA3 -0.278 3.687 3.960 0.008 0.000 0.249 311 G C -0.125 174.793 174.900 0.029 0.000 0.981 311 G CA 0.359 45.469 45.100 0.017 0.000 0.665 311 G HN 0.561 nan 8.290 nan 0.000 0.528 312 V N 0.426 120.378 119.914 0.063 0.000 2.540 312 V HA 0.606 4.730 4.120 0.008 0.000 0.302 312 V C 0.456 176.617 176.094 0.111 0.000 1.035 312 V CA -1.006 61.314 62.300 0.033 0.000 0.873 312 V CB 1.739 33.560 31.823 -0.004 0.000 0.992 312 V HN 0.341 nan 8.190 nan 0.000 0.428 313 R N 3.220 123.731 120.500 0.018 0.000 2.265 313 R HA 0.406 4.751 4.340 0.008 0.000 0.319 313 R C -1.622 174.679 176.300 0.001 0.000 1.006 313 R CA -0.340 55.814 56.100 0.089 0.000 0.880 313 R CB 1.288 31.623 30.300 0.060 0.000 1.077 313 R HN 0.622 nan 8.270 nan 0.000 0.454 314 W N 4.797 126.130 121.300 0.055 0.000 2.329 314 W HA 0.431 5.094 4.660 0.005 0.000 0.312 314 W C -0.217 176.410 176.519 0.180 0.000 1.054 314 W CA -0.345 57.081 57.345 0.135 0.000 1.245 314 W CB 0.765 30.236 29.460 0.018 0.000 1.255 314 W HN 0.293 nan 8.180 nan 0.000 0.436 315 I N 4.069 124.809 120.570 0.283 0.000 2.382 315 I HA 0.109 4.284 4.170 0.008 0.000 0.286 315 I C -0.106 175.869 176.117 -0.236 0.000 1.002 315 I CA -1.009 60.249 61.300 -0.070 0.000 1.135 315 I CB 1.390 39.096 38.000 -0.490 0.000 1.288 315 I HN 0.295 nan 8.210 nan 0.000 0.448 316 N N 4.849 123.481 118.700 -0.113 0.000 2.482 316 N HA 0.054 4.799 4.740 0.008 0.000 0.242 316 N C -0.406 175.000 175.510 -0.174 0.000 1.100 316 N CA 0.086 53.005 53.050 -0.219 0.000 0.946 316 N CB 0.473 39.032 38.487 0.120 0.000 1.227 316 N HN 0.428 nan 8.380 nan 0.000 0.508 317 D N 1.563 121.815 120.400 -0.247 0.000 3.035 317 D HA 0.131 4.776 4.640 0.008 0.000 0.290 317 D C 0.958 177.220 176.300 -0.064 0.000 1.360 317 D CA -0.086 53.859 54.000 -0.092 0.000 0.862 317 D CB -0.001 40.761 40.800 -0.062 0.000 1.078 317 D HN 0.421 nan 8.370 nan 0.000 0.487 318 S N 0.095 115.782 115.700 -0.022 0.000 2.420 318 S HA -0.150 4.325 4.470 0.008 0.000 0.237 318 S C 1.781 176.364 174.600 -0.030 0.000 1.023 318 S CA 0.980 59.180 58.200 0.001 0.000 0.991 318 S CB -0.015 63.233 63.200 0.079 0.000 0.792 318 S HN 0.106 nan 8.310 nan 0.000 0.488 319 K N 1.468 121.823 120.400 -0.075 0.000 2.505 319 K HA 0.270 4.595 4.320 0.008 0.000 0.192 319 K C 0.184 176.667 176.600 -0.196 0.000 1.025 319 K CA 0.142 56.231 56.287 -0.330 0.000 1.086 319 K CB -0.458 31.808 32.500 -0.390 0.000 0.840 319 K HN 0.378 nan 8.250 nan 0.000 0.514 320 A N 1.647 124.409 122.820 -0.096 0.000 2.539 320 A HA 0.122 4.447 4.320 0.008 0.000 0.306 320 A C 0.807 178.351 177.584 -0.068 0.000 1.392 320 A CA -0.120 51.874 52.037 -0.071 0.000 1.060 320 A CB -0.380 18.598 19.000 -0.037 0.000 1.134 320 A HN 0.247 nan 8.150 nan 0.000 0.542 321 T N -0.869 113.635 114.554 -0.083 0.000 3.182 321 T HA 0.328 4.683 4.350 0.008 0.000 0.277 321 T C 0.054 174.719 174.700 -0.058 0.000 1.013 321 T CA -0.025 62.037 62.100 -0.062 0.000 0.900 321 T CB -0.805 68.013 68.868 -0.083 0.000 1.098 321 T HN 0.758 nan 8.240 nan 0.000 0.543 322 N N -1.359 117.313 118.700 -0.046 0.000 3.039 322 N HA 0.399 5.144 4.740 0.008 0.000 0.257 322 N C 0.446 175.957 175.510 0.001 0.000 1.497 322 N CA -0.858 52.166 53.050 -0.045 0.000 0.861 322 N CB 0.853 39.272 38.487 -0.114 0.000 1.479 322 N HN -0.186 nan 8.380 nan 0.000 0.547 323 V N -0.088 119.829 119.914 0.005 0.000 2.407 323 V HA -0.039 4.086 4.120 0.008 0.000 0.248 323 V C 2.275 178.360 176.094 -0.015 0.000 1.055 323 V CA 2.465 64.788 62.300 0.038 0.000 1.049 323 V CB -1.304 30.538 31.823 0.031 0.000 0.662 323 V HN 0.886 nan 8.190 nan 0.000 0.455 324 G N 0.409 109.189 108.800 -0.033 0.000 2.418 324 G HA2 -0.267 3.698 3.960 0.008 0.000 0.217 324 G HA3 -0.267 3.698 3.960 0.008 0.000 0.217 324 G C 1.832 176.671 174.900 -0.102 0.000 1.158 324 G CA 1.379 46.448 45.100 -0.052 0.000 0.771 324 G HN 0.638 nan 8.290 nan 0.000 0.545 325 S N -0.027 115.616 115.700 -0.095 0.000 2.387 325 S HA -0.079 4.396 4.470 0.008 0.000 0.226 325 S C 2.236 176.758 174.600 -0.131 0.000 1.026 325 S CA 1.770 59.894 58.200 -0.127 0.000 0.972 325 S CB -0.646 62.499 63.200 -0.090 0.000 0.814 325 S HN 0.258 nan 8.310 nan 0.000 0.477 326 T N 2.165 116.663 114.554 -0.092 0.000 2.867 326 T HA 0.001 4.356 4.350 0.008 0.000 0.268 326 T C 1.704 176.290 174.700 -0.190 0.000 1.057 326 T CA 1.211 63.255 62.100 -0.092 0.000 1.136 326 T CB -0.292 68.546 68.868 -0.050 0.000 0.874 326 T HN 0.499 nan 8.240 nan 0.000 0.466 327 E N 0.900 120.964 120.200 -0.227 0.000 2.058 327 E HA -0.144 4.211 4.350 0.008 0.000 0.194 327 E C 2.540 178.897 176.600 -0.405 0.000 0.997 327 E CA 1.115 57.268 56.400 -0.411 0.000 0.801 327 E CB -0.192 29.374 29.700 -0.223 0.000 0.746 327 E HN 0.476 nan 8.360 nan 0.000 0.450 328 A N 1.131 123.760 122.820 -0.318 0.000 1.972 328 A HA -0.135 4.190 4.320 0.008 0.000 0.219 328 A C 2.309 179.673 177.584 -0.367 0.000 1.169 328 A CA 1.715 53.504 52.037 -0.412 0.000 0.635 328 A CB -0.478 18.105 19.000 -0.696 0.000 0.810 328 A HN 0.323 nan 8.150 nan 0.000 0.446 329 A N -0.441 122.222 122.820 -0.261 0.000 1.898 329 A HA 0.052 4.377 4.320 0.008 0.000 0.216 329 A C 2.114 179.631 177.584 -0.111 0.000 1.181 329 A CA 1.421 53.370 52.037 -0.145 0.000 0.620 329 A CB -0.432 18.668 19.000 0.166 0.000 0.819 329 A HN 0.467 nan 8.150 nan 0.000 0.442 330 L N -0.705 120.403 121.223 -0.190 0.000 2.209 330 L HA 0.012 4.357 4.340 0.008 0.000 0.207 330 L C 0.827 177.603 176.870 -0.157 0.000 1.094 330 L CA 0.086 54.816 54.840 -0.183 0.000 0.790 330 L CB -0.499 41.359 42.059 -0.334 0.000 0.932 330 L HN 0.323 nan 8.230 nan 0.000 0.447 331 N N 1.175 119.723 118.700 -0.254 0.000 2.416 331 N HA 0.121 4.866 4.740 0.008 0.000 0.271 331 N C 0.913 176.450 175.510 0.045 0.000 1.245 331 N CA 1.055 54.093 53.050 -0.021 0.000 0.940 331 N CB 0.460 38.934 38.487 -0.022 0.000 1.175 331 N HN 0.342 nan 8.380 nan 0.000 0.483 332 G N 2.472 111.336 108.800 0.107 0.000 2.148 332 G HA2 -0.286 3.679 3.960 0.008 0.000 0.254 332 G HA3 -0.286 3.679 3.960 0.008 0.000 0.254 332 G C 0.062 175.009 174.900 0.078 0.000 0.981 332 G CA 0.264 45.417 45.100 0.087 0.000 0.670 332 G HN 0.662 nan 8.290 nan 0.000 0.528 333 L N 1.229 122.490 121.223 0.063 0.000 2.499 333 L HA 0.593 4.938 4.340 0.008 0.000 0.273 333 L C 0.515 177.440 176.870 0.092 0.000 1.195 333 L CA -0.567 54.316 54.840 0.071 0.000 0.882 333 L CB 0.414 42.512 42.059 0.065 0.000 1.133 333 L HN 0.343 nan 8.230 nan 0.000 0.483 334 H N 4.055 123.158 119.070 0.055 0.000 2.519 334 H HA 0.629 5.190 4.556 0.008 0.000 0.316 334 H C -1.318 174.043 175.328 0.055 0.000 1.065 334 H CA -0.496 55.583 56.048 0.050 0.000 1.264 334 H CB 0.916 30.705 29.762 0.045 0.000 1.413 334 H HN 0.420 nan 8.280 nan 0.000 0.465 335 V N 5.986 125.526 119.914 -0.624 0.000 2.577 335 V HA 0.094 4.219 4.120 0.008 0.000 0.303 335 V C 0.343 176.159 176.094 -0.462 0.000 1.042 335 V CA -0.773 61.287 62.300 -0.400 0.000 0.872 335 V CB 2.020 33.738 31.823 -0.175 0.000 0.998 335 V HN 0.889 nan 8.190 nan 0.000 0.423 336 D N 3.024 123.250 120.400 -0.289 0.000 2.149 336 D HA -0.008 4.637 4.640 0.008 0.000 0.201 336 D C 1.275 177.535 176.300 -0.066 0.000 0.972 336 D CA 1.627 55.560 54.000 -0.112 0.000 0.835 336 D CB 0.564 41.379 40.800 0.025 0.000 0.966 336 D HN 0.711 nan 8.370 nan 0.000 0.476 337 G N -0.208 108.553 108.800 -0.065 0.000 3.441 337 G HA2 0.227 4.192 3.960 0.008 0.000 0.195 337 G HA3 0.227 4.192 3.960 0.008 0.000 0.195 337 G C -0.205 174.649 174.900 -0.076 0.000 1.633 337 G CA -0.084 44.989 45.100 -0.046 0.000 0.895 337 G HN 0.002 nan 8.290 nan 0.000 0.654 338 T N 0.814 115.316 114.554 -0.086 0.000 2.829 338 T HA 0.444 4.799 4.350 0.008 0.000 0.282 338 T C -0.724 173.825 174.700 -0.252 0.000 0.990 338 T CA -0.202 61.784 62.100 -0.191 0.000 1.028 338 T CB 1.671 70.376 68.868 -0.273 0.000 0.951 338 T HN 0.318 nan 8.240 nan 0.000 0.460 339 L N 5.012 126.097 121.223 -0.230 0.000 2.278 339 L HA 0.284 4.629 4.340 0.008 0.000 0.287 339 L C -0.328 176.413 176.870 -0.216 0.000 1.072 339 L CA -0.117 54.629 54.840 -0.156 0.000 0.819 339 L CB -0.040 41.977 42.059 -0.070 0.000 1.176 339 L HN 0.621 nan 8.230 nan 0.000 0.435 340 H N 6.563 125.652 119.070 0.032 0.000 2.741 340 H HA 0.284 4.842 4.556 0.003 0.000 0.282 340 H C -0.832 174.586 175.328 0.150 0.000 1.122 340 H CA -0.652 55.502 56.048 0.175 0.000 1.293 340 H CB 1.372 31.127 29.762 -0.012 0.000 1.415 340 H HN 0.460 nan 8.280 nan 0.000 0.472 341 L N 5.022 126.424 121.223 0.299 0.000 2.280 341 L HA 0.306 4.651 4.340 0.008 0.000 0.287 341 L C -0.999 176.034 176.870 0.272 0.000 1.023 341 L CA -0.496 54.455 54.840 0.184 0.000 0.819 341 L CB 0.844 42.954 42.059 0.084 0.000 1.212 341 L HN 0.415 nan 8.230 nan 0.000 0.420 342 L N 6.561 127.920 121.223 0.226 0.000 2.265 342 L HA 0.485 4.830 4.340 0.008 0.000 0.288 342 L C -0.607 176.393 176.870 0.216 0.000 1.058 342 L CA 0.052 55.084 54.840 0.321 0.000 0.809 342 L CB 0.858 43.111 42.059 0.323 0.000 1.179 342 L HN 0.549 nan 8.230 nan 0.000 0.429 343 L N 3.252 124.553 121.223 0.130 0.000 2.381 343 L HA 0.986 5.331 4.340 0.008 0.000 0.268 343 L C 0.258 176.808 176.870 -0.534 0.000 0.997 343 L CA -0.580 54.169 54.840 -0.152 0.000 0.818 343 L CB 2.101 44.040 42.059 -0.199 0.000 1.310 343 L HN 0.739 nan 8.230 nan 0.000 0.416 344 G N 0.521 108.934 108.800 -0.645 0.000 2.361 344 G HA2 0.477 4.442 3.960 0.008 0.000 0.331 344 G HA3 0.477 4.442 3.960 0.008 0.000 0.331 344 G C -0.555 173.983 174.900 -0.604 0.000 1.324 344 G CA 0.214 44.826 45.100 -0.814 0.000 0.984 344 G HN 1.230 nan 8.290 nan 0.000 0.586 345 G N -0.422 108.163 108.800 -0.357 0.000 2.250 345 G HA2 0.442 4.407 3.960 0.008 0.000 0.196 345 G HA3 0.442 4.407 3.960 0.008 0.000 0.196 345 G C -1.127 173.781 174.900 0.012 0.000 1.308 345 G CA 0.909 45.977 45.100 -0.054 0.000 1.207 345 G HN 1.919 nan 8.290 nan 0.000 0.505 346 D N 1.090 121.535 120.400 0.074 0.000 2.380 346 D HA 0.522 5.167 4.640 0.008 0.000 0.230 346 D C 1.437 177.800 176.300 0.105 0.000 1.154 346 D CA 0.722 54.773 54.000 0.085 0.000 0.859 346 D CB 0.601 41.457 40.800 0.094 0.000 1.045 346 D HN 0.909 nan 8.370 nan 0.000 0.495 347 G N 3.082 111.975 108.800 0.154 0.000 2.848 347 G HA2 -0.147 3.818 3.960 0.008 0.000 0.208 347 G HA3 -0.147 3.818 3.960 0.008 0.000 0.208 347 G C 0.587 175.496 174.900 0.015 0.000 1.152 347 G CA -0.232 45.020 45.100 0.253 0.000 0.789 347 G HN 0.720 nan 8.290 nan 0.000 0.531 348 K N -0.239 120.166 120.400 0.009 0.000 3.071 348 K HA -0.220 4.105 4.320 0.008 0.000 0.262 348 K C 0.935 177.482 176.600 -0.089 0.000 0.977 348 K CA 0.383 56.653 56.287 -0.030 0.000 0.721 348 K CB -1.829 30.636 32.500 -0.058 0.000 1.293 348 K HN 0.307 nan 8.250 nan 0.000 0.475 349 S N -3.050 112.596 115.700 -0.089 0.000 3.521 349 S HA -0.268 4.207 4.470 0.008 0.000 0.328 349 S C 0.415 174.879 174.600 -0.226 0.000 1.165 349 S CA 0.814 58.941 58.200 -0.122 0.000 0.941 349 S CB -1.217 61.936 63.200 -0.079 0.000 0.951 349 S HN 0.791 nan 8.310 nan 0.000 0.539 350 A N 1.058 123.637 122.820 -0.401 0.000 2.407 350 A HA 0.488 4.813 4.320 0.008 0.000 0.248 350 A C 0.225 177.406 177.584 -0.672 0.000 1.082 350 A CA -0.116 51.570 52.037 -0.586 0.000 0.785 350 A CB 0.299 18.795 19.000 -0.841 0.000 1.020 350 A HN 0.345 nan 8.150 nan 0.000 0.489 351 D N 1.313 121.455 120.400 -0.431 0.000 2.339 351 D HA 0.330 4.975 4.640 0.008 0.000 0.241 351 D C -0.158 175.981 176.300 -0.269 0.000 1.183 351 D CA -0.225 53.609 54.000 -0.277 0.000 0.859 351 D CB -0.109 40.615 40.800 -0.127 0.000 1.067 351 D HN 0.296 nan 8.370 nan 0.000 0.484 352 F N 1.813 121.751 119.950 -0.020 0.000 2.811 352 F HA 0.019 4.551 4.527 0.010 0.000 0.301 352 F C 2.446 178.247 175.800 0.001 0.000 1.151 352 F CA -0.043 57.948 58.000 -0.016 0.000 1.412 352 F CB -0.233 38.752 39.000 -0.025 0.000 1.113 352 F HN 0.316 nan 8.300 nan 0.000 0.579 353 S N 0.935 116.718 115.700 0.139 0.000 2.380 353 S HA -0.185 4.290 4.470 0.008 0.000 0.229 353 S C -0.368 174.285 174.600 0.088 0.000 1.043 353 S CA 1.525 59.780 58.200 0.092 0.000 1.038 353 S CB -1.273 61.954 63.200 0.046 0.000 0.872 353 S HN 0.269 nan 8.310 nan 0.000 0.456 354 P HA -0.017 nan 4.420 nan 0.000 0.223 354 P C 1.020 178.438 177.300 0.196 0.000 1.144 354 P CA 0.764 63.928 63.100 0.106 0.000 0.783 354 P CB -0.128 31.629 31.700 0.096 0.000 0.771 355 L N -1.418 119.931 121.223 0.210 0.000 2.179 355 L HA -0.042 4.303 4.340 0.008 0.000 0.208 355 L C 2.398 179.415 176.870 0.245 0.000 1.096 355 L CA 1.018 56.027 54.840 0.282 0.000 0.779 355 L CB -1.051 41.111 42.059 0.171 0.000 0.922 355 L HN -0.039 nan 8.230 nan 0.000 0.443 356 A N 1.414 124.307 122.820 0.123 0.000 1.978 356 A HA -0.240 4.085 4.320 0.008 0.000 0.220 356 A C 2.337 179.932 177.584 0.018 0.000 1.170 356 A CA 1.873 53.947 52.037 0.061 0.000 0.636 356 A CB -0.615 18.404 19.000 0.032 0.000 0.810 356 A HN 0.564 nan 8.150 nan 0.000 0.448 357 R N -2.030 118.439 120.500 -0.053 0.000 2.285 357 R HA -0.066 4.279 4.340 0.008 0.000 0.213 357 R C 0.941 177.076 176.300 -0.275 0.000 1.068 357 R CA 1.427 57.412 56.100 -0.192 0.000 1.004 357 R CB -0.504 29.618 30.300 -0.296 0.000 0.873 357 R HN 0.524 nan 8.270 nan 0.000 0.467 358 Y N 0.367 120.667 120.300 0.001 0.000 2.482 358 Y HA 0.254 4.809 4.550 0.007 0.000 0.270 358 Y C 1.140 177.035 175.900 -0.008 0.000 1.152 358 Y CA 0.092 58.191 58.100 -0.001 0.000 1.292 358 Y CB 0.601 39.062 38.460 0.002 0.000 1.070 358 Y HN -0.027 nan 8.280 nan 0.000 0.528 359 L N 0.149 121.434 121.223 0.104 0.000 2.965 359 L HA 0.241 4.586 4.340 0.008 0.000 0.254 359 L C -0.324 176.553 176.870 0.012 0.000 1.220 359 L CA -0.223 54.649 54.840 0.054 0.000 1.023 359 L CB -0.190 41.893 42.059 0.040 0.000 1.355 359 L HN 0.040 nan 8.230 nan 0.000 0.545 360 N N 1.275 119.978 118.700 0.005 0.000 2.509 360 N HA 0.651 5.396 4.740 0.008 0.000 0.287 360 N C 0.495 175.998 175.510 -0.011 0.000 1.121 360 N CA 0.583 53.626 53.050 -0.011 0.000 0.977 360 N CB 1.923 40.398 38.487 -0.020 0.000 1.167 360 N HN 0.244 nan 8.380 nan 0.000 0.476 361 G N 1.123 109.914 108.800 -0.016 0.000 2.566 361 G HA2 -0.186 3.779 3.960 0.008 0.000 0.599 361 G HA3 -0.186 3.779 3.960 0.008 0.000 0.599 361 G C -0.567 174.319 174.900 -0.024 0.000 1.292 361 G CA -0.452 44.638 45.100 -0.016 0.000 0.922 361 G HN 0.519 nan 8.290 nan 0.000 0.514 362 D N 0.294 120.680 120.400 -0.024 0.000 2.354 362 D HA 0.115 4.760 4.640 0.008 0.000 0.209 362 D C 1.525 177.800 176.300 -0.042 0.000 1.015 362 D CA 0.834 54.817 54.000 -0.028 0.000 0.867 362 D CB 0.186 40.974 40.800 -0.019 0.000 0.933 362 D HN 0.490 nan 8.370 nan 0.000 0.520 363 N N 0.584 119.253 118.700 -0.051 0.000 2.401 363 N HA 0.039 4.784 4.740 0.008 0.000 0.264 363 N C -1.032 174.414 175.510 -0.108 0.000 1.238 363 N CA -0.116 52.888 53.050 -0.077 0.000 0.889 363 N CB 0.422 38.868 38.487 -0.067 0.000 1.196 363 N HN -0.127 nan 8.380 nan 0.000 0.511 364 V N 1.005 120.861 119.914 -0.097 0.000 2.483 364 V HA 0.523 4.648 4.120 0.008 0.000 0.297 364 V C -0.430 175.593 176.094 -0.118 0.000 1.027 364 V CA -0.756 61.484 62.300 -0.100 0.000 0.855 364 V CB 1.848 33.640 31.823 -0.052 0.000 0.995 364 V HN 0.142 nan 8.190 nan 0.000 0.424 365 R N 4.447 124.863 120.500 -0.140 0.000 2.562 365 R HA 0.716 5.061 4.340 0.008 0.000 0.298 365 R C -1.164 175.024 176.300 -0.188 0.000 0.961 365 R CA -0.676 55.320 56.100 -0.173 0.000 0.881 365 R CB 2.290 32.541 30.300 -0.082 0.000 1.159 365 R HN 0.610 nan 8.270 nan 0.000 0.450 366 L N 3.295 124.296 121.223 -0.370 0.000 2.329 366 L HA 0.538 4.883 4.340 0.008 0.000 0.279 366 L C -0.911 175.635 176.870 -0.540 0.000 1.014 366 L CA -0.962 53.724 54.840 -0.257 0.000 0.814 366 L CB 1.103 43.074 42.059 -0.147 0.000 1.257 366 L HN 0.454 nan 8.230 nan 0.000 0.424 367 Y N 1.105 121.459 120.300 0.090 0.000 2.349 367 Y HA 0.404 4.957 4.550 0.005 0.000 0.324 367 Y C -0.359 175.661 175.900 0.200 0.000 1.005 367 Y CA -0.784 57.398 58.100 0.137 0.000 1.240 367 Y CB 1.654 40.210 38.460 0.159 0.000 1.117 367 Y HN 0.442 nan 8.280 nan 0.000 0.463 368 C N 5.157 124.594 119.300 0.229 0.000 2.379 368 C HA 0.848 5.313 4.460 0.008 0.000 0.323 368 C C -0.281 174.802 174.990 0.156 0.000 1.262 368 C CA -0.989 58.080 59.018 0.084 0.000 1.581 368 C CB -0.744 26.965 27.740 -0.052 0.000 2.221 368 C HN 0.790 nan 8.230 nan 0.000 0.497 369 F N 0.071 120.045 119.950 0.039 0.000 2.923 369 F HA 0.939 5.470 4.527 0.008 0.000 0.323 369 F C 0.316 176.146 175.800 0.051 0.000 1.189 369 F CA -0.080 57.954 58.000 0.057 0.000 0.930 369 F CB 0.383 39.440 39.000 0.094 0.000 1.414 369 F HN 1.197 nan 8.300 nan 0.000 0.496 370 G N 0.699 109.618 108.800 0.198 0.000 2.750 370 G HA2 -0.258 3.707 3.960 0.008 0.000 0.228 370 G HA3 -0.258 3.707 3.960 0.008 0.000 0.228 370 G C 0.446 175.359 174.900 0.022 0.000 1.367 370 G CA 0.338 45.502 45.100 0.106 0.000 0.871 370 G HN 1.247 nan 8.290 nan 0.000 0.560 371 R N -0.585 119.932 120.500 0.028 0.000 2.112 371 R HA -0.139 4.206 4.340 0.008 0.000 0.242 371 R C 1.107 177.411 176.300 0.007 0.000 1.137 371 R CA 2.362 58.477 56.100 0.024 0.000 0.944 371 R CB -0.246 30.076 30.300 0.037 0.000 0.857 371 R HN 0.527 nan 8.270 nan 0.000 0.435 372 D N -1.059 119.333 120.400 -0.015 0.000 2.491 372 D HA 0.119 4.763 4.640 0.008 0.000 0.228 372 D C 0.987 177.230 176.300 -0.095 0.000 1.183 372 D CA 0.245 54.241 54.000 -0.007 0.000 0.827 372 D CB 0.704 41.558 40.800 0.089 0.000 0.989 372 D HN 0.453 nan 8.370 nan 0.000 0.494 373 G N 1.181 109.916 108.800 -0.109 0.000 2.440 373 G HA2 -0.289 3.676 3.960 0.008 0.000 0.218 373 G HA3 -0.289 3.676 3.960 0.008 0.000 0.218 373 G C 1.654 176.497 174.900 -0.095 0.000 1.154 373 G CA 0.986 46.005 45.100 -0.135 0.000 0.767 373 G HN 0.386 nan 8.290 nan 0.000 0.552 374 A N 0.040 122.833 122.820 -0.045 0.000 1.902 374 A HA -0.103 4.222 4.320 0.008 0.000 0.217 374 A C 2.285 179.849 177.584 -0.033 0.000 1.181 374 A CA 1.997 54.018 52.037 -0.027 0.000 0.623 374 A CB -0.517 18.480 19.000 -0.005 0.000 0.818 374 A HN 0.442 nan 8.150 nan 0.000 0.443 375 Q N -0.778 119.009 119.800 -0.022 0.000 2.112 375 Q HA -0.183 4.162 4.340 0.008 0.000 0.206 375 Q C 2.019 177.980 176.000 -0.066 0.000 0.987 375 Q CA 1.738 57.550 55.803 0.015 0.000 0.858 375 Q CB -0.251 28.564 28.738 0.127 0.000 0.905 375 Q HN 0.719 nan 8.270 nan 0.000 0.420 376 L N -0.663 120.423 121.223 -0.227 0.000 2.131 376 L HA -0.080 4.265 4.340 0.008 0.000 0.206 376 L C 2.398 179.172 176.870 -0.161 0.000 1.087 376 L CA 0.850 55.501 54.840 -0.315 0.000 0.767 376 L CB -0.429 41.344 42.059 -0.477 0.000 0.917 376 L HN 0.155 nan 8.230 nan 0.000 0.441 377 A N 0.177 122.928 122.820 -0.116 0.000 1.972 377 A HA -0.146 4.179 4.320 0.008 0.000 0.219 377 A C 2.462 180.013 177.584 -0.055 0.000 1.169 377 A CA 1.557 53.547 52.037 -0.077 0.000 0.635 377 A CB -0.677 18.290 19.000 -0.054 0.000 0.810 377 A HN 0.375 nan 8.150 nan 0.000 0.446 378 A N -0.461 122.335 122.820 -0.041 0.000 2.172 378 A HA 0.072 4.397 4.320 0.008 0.000 0.216 378 A C 1.986 179.563 177.584 -0.012 0.000 1.154 378 A CA 1.082 53.108 52.037 -0.018 0.000 0.701 378 A CB -0.544 18.457 19.000 0.001 0.000 0.789 378 A HN 0.498 nan 8.150 nan 0.000 0.465 379 L N -1.818 119.393 121.223 -0.021 0.000 2.131 379 L HA -0.045 4.300 4.340 0.008 0.000 0.210 379 L C 1.629 178.492 176.870 -0.012 0.000 1.092 379 L CA 1.262 56.099 54.840 -0.005 0.000 0.759 379 L CB -0.030 42.023 42.059 -0.010 0.000 0.903 379 L HN 0.471 nan 8.230 nan 0.000 0.435 380 R N -1.047 119.436 120.500 -0.028 0.000 3.190 380 R HA 0.157 4.502 4.340 0.008 0.000 0.244 380 R C -2.380 173.895 176.300 -0.042 0.000 1.788 380 R CA -0.904 55.178 56.100 -0.031 0.000 1.160 380 R CB 0.973 31.255 30.300 -0.031 0.000 1.494 380 R HN -0.200 nan 8.270 nan 0.000 0.499 381 P HA -0.161 nan 4.420 nan 0.000 0.223 381 P C 0.763 178.038 177.300 -0.043 0.000 1.151 381 P CA 0.822 63.900 63.100 -0.038 0.000 0.787 381 P CB 0.280 31.965 31.700 -0.025 0.000 0.788 382 E N 0.369 120.546 120.200 -0.039 0.000 2.347 382 E HA -0.067 4.288 4.350 0.008 0.000 0.196 382 E C 1.172 177.741 176.600 -0.052 0.000 1.008 382 E CA 1.271 57.648 56.400 -0.038 0.000 0.852 382 E CB -0.582 29.101 29.700 -0.029 0.000 0.783 382 E HN 0.265 nan 8.360 nan 0.000 0.505 383 V N -2.344 117.528 119.914 -0.070 0.000 3.176 383 V HA 0.664 4.789 4.120 0.008 0.000 0.332 383 V C 0.442 176.438 176.094 -0.163 0.000 1.414 383 V CA -0.262 61.977 62.300 -0.102 0.000 1.133 383 V CB 0.178 31.944 31.823 -0.095 0.000 1.088 383 V HN 0.300 nan 8.190 nan 0.000 0.473 384 A N 0.380 123.115 122.820 -0.141 0.000 2.330 384 A HA 0.851 5.176 4.320 0.008 0.000 0.327 384 A C -0.260 177.234 177.584 -0.150 0.000 1.155 384 A CA -0.536 51.399 52.037 -0.169 0.000 0.803 384 A CB 1.215 20.150 19.000 -0.108 0.000 1.208 384 A HN 0.425 nan 8.150 nan 0.000 0.477 385 E N 1.012 121.101 120.200 -0.186 0.000 2.227 385 E HA 0.375 4.730 4.350 0.008 0.000 0.268 385 E C -1.099 175.511 176.600 0.016 0.000 0.907 385 E CA -0.521 55.841 56.400 -0.063 0.000 0.786 385 E CB 2.397 32.085 29.700 -0.020 0.000 1.191 385 E HN 0.696 nan 8.360 nan 0.000 0.411 386 Q N 1.579 121.409 119.800 0.049 0.000 2.330 386 Q HA 0.381 4.726 4.340 0.008 0.000 0.269 386 Q C -1.091 174.973 176.000 0.107 0.000 1.022 386 Q CA -0.422 55.428 55.803 0.078 0.000 0.796 386 Q CB 1.612 30.373 28.738 0.038 0.000 1.271 386 Q HN 0.698 nan 8.270 nan 0.000 0.450 387 T N -0.904 113.747 114.554 0.160 0.000 2.910 387 T HA 0.303 4.658 4.350 0.008 0.000 0.287 387 T C 0.641 175.439 174.700 0.163 0.000 1.050 387 T CA -0.715 61.473 62.100 0.147 0.000 1.011 387 T CB 1.572 70.533 68.868 0.155 0.000 1.195 387 T HN 0.704 nan 8.240 nan 0.000 0.540 388 E N 0.386 120.658 120.200 0.120 0.000 2.076 388 E HA 0.003 4.358 4.350 0.008 0.000 0.190 388 E C 0.671 177.377 176.600 0.177 0.000 0.979 388 E CA 1.115 57.586 56.400 0.118 0.000 0.807 388 E CB 0.054 29.791 29.700 0.062 0.000 0.761 388 E HN 0.843 nan 8.360 nan 0.000 0.454 389 T N -3.044 111.582 114.554 0.120 0.000 2.924 389 T HA 0.262 4.617 4.350 0.008 0.000 0.291 389 T C 0.887 175.479 174.700 -0.181 0.000 1.045 389 T CA -0.769 61.356 62.100 0.042 0.000 1.015 389 T CB 1.502 70.348 68.868 -0.038 0.000 1.103 389 T HN 0.058 nan 8.240 nan 0.000 0.496 390 M N 0.394 119.647 119.600 -0.578 0.000 2.159 390 M HA -0.054 4.431 4.480 0.008 0.000 0.263 390 M C 2.215 178.326 176.300 -0.314 0.000 1.063 390 M CA 2.059 56.778 55.300 -0.967 0.000 1.110 390 M CB -0.384 31.725 32.600 -0.819 0.000 1.374 390 M HN 0.979 nan 8.290 nan 0.000 0.411 391 E N -0.040 120.074 120.200 -0.143 0.000 2.077 391 E HA -0.270 4.085 4.350 0.008 0.000 0.193 391 E C 1.846 178.411 176.600 -0.059 0.000 0.989 391 E CA 1.719 58.077 56.400 -0.070 0.000 0.800 391 E CB -0.085 29.591 29.700 -0.041 0.000 0.746 391 E HN 0.666 nan 8.360 nan 0.000 0.452 392 Q N -0.047 119.724 119.800 -0.049 0.000 2.124 392 Q HA -0.132 4.213 4.340 0.008 0.000 0.202 392 Q C 2.227 178.233 176.000 0.011 0.000 0.977 392 Q CA 1.424 57.222 55.803 -0.008 0.000 0.850 392 Q CB -0.162 28.587 28.738 0.018 0.000 0.901 392 Q HN 0.390 nan 8.270 nan 0.000 0.429 393 A N 0.642 123.465 122.820 0.005 0.000 1.933 393 A HA -0.171 4.154 4.320 0.008 0.000 0.218 393 A C 2.028 179.582 177.584 -0.051 0.000 1.175 393 A CA 1.337 53.411 52.037 0.063 0.000 0.628 393 A CB -0.410 18.665 19.000 0.126 0.000 0.814 393 A HN 0.290 nan 8.150 nan 0.000 0.444 394 M N -1.322 118.240 119.600 -0.062 0.000 2.200 394 M HA -0.069 4.416 4.480 0.008 0.000 0.265 394 M C 2.265 178.533 176.300 -0.052 0.000 1.066 394 M CA 1.163 56.431 55.300 -0.054 0.000 1.127 394 M CB -0.270 32.327 32.600 -0.006 0.000 1.379 394 M HN 0.321 nan 8.290 nan 0.000 0.420 395 R N 0.037 120.513 120.500 -0.040 0.000 2.189 395 R HA -0.086 4.259 4.340 0.008 0.000 0.223 395 R C 2.025 178.315 176.300 -0.017 0.000 1.092 395 R CA 0.733 56.816 56.100 -0.028 0.000 0.989 395 R CB -0.268 30.018 30.300 -0.023 0.000 0.876 395 R HN 0.232 nan 8.270 nan 0.000 0.457 396 L N 1.094 122.311 121.223 -0.011 0.000 2.049 396 L HA -0.083 4.262 4.340 0.008 0.000 0.203 396 L C 1.981 178.844 176.870 -0.012 0.000 1.074 396 L CA 1.521 56.381 54.840 0.033 0.000 0.749 396 L CB -0.463 41.670 42.059 0.124 0.000 0.907 396 L HN 0.124 nan 8.230 nan 0.000 0.439 397 L N -1.836 119.260 121.223 -0.212 0.000 2.217 397 L HA 0.205 4.550 4.340 0.008 0.000 0.211 397 L C 2.417 179.119 176.870 -0.279 0.000 1.107 397 L CA 1.707 56.300 54.840 -0.411 0.000 0.783 397 L CB -1.662 39.739 42.059 -1.096 0.000 0.919 397 L HN 0.081 nan 8.230 nan 0.000 0.442 398 A N 0.935 123.671 122.820 -0.139 0.000 1.883 398 A HA -0.059 4.266 4.320 0.008 0.000 0.217 398 A C 0.532 178.098 177.584 -0.029 0.000 1.186 398 A CA 1.930 53.958 52.037 -0.016 0.000 0.624 398 A CB -2.089 16.958 19.000 0.079 0.000 0.822 398 A HN 0.484 nan 8.150 nan 0.000 0.444 399 P HA -0.140 nan 4.420 nan 0.000 0.219 399 P C 1.138 178.431 177.300 -0.011 0.000 1.146 399 P CA 1.189 64.285 63.100 -0.006 0.000 0.808 399 P CB -0.094 31.610 31.700 0.007 0.000 0.779 400 R N -1.403 119.074 120.500 -0.039 0.000 2.276 400 R HA 0.124 4.469 4.340 0.008 0.000 0.196 400 R C 0.244 176.526 176.300 -0.030 0.000 0.961 400 R CA -0.063 56.040 56.100 0.004 0.000 1.024 400 R CB -0.143 30.215 30.300 0.095 0.000 0.940 400 R HN 0.054 nan 8.270 nan 0.000 0.480 401 V N 2.906 122.724 119.914 -0.160 0.000 2.529 401 V HA -0.023 4.102 4.120 0.008 0.000 0.292 401 V C 0.188 176.264 176.094 -0.030 0.000 1.028 401 V CA 0.481 62.666 62.300 -0.191 0.000 1.074 401 V CB 1.043 32.696 31.823 -0.283 0.000 0.958 401 V HN 0.176 nan 8.190 nan 0.000 0.481 402 Q N 5.537 125.350 119.800 0.023 0.000 2.348 402 Q HA 0.462 4.807 4.340 0.008 0.000 0.271 402 Q C -2.576 173.429 176.000 0.009 0.000 1.067 402 Q CA -2.557 53.259 55.803 0.022 0.000 0.839 402 Q CB 1.482 30.244 28.738 0.039 0.000 1.354 402 Q HN 0.384 nan 8.270 nan 0.000 0.447 403 P HA 0.031 nan 4.420 nan 0.000 0.262 403 P C 0.624 177.927 177.300 0.005 0.000 1.182 403 P CA 1.334 64.434 63.100 -0.001 0.000 0.761 403 P CB 0.278 31.975 31.700 -0.005 0.000 0.795 404 G N 1.990 110.792 108.800 0.005 0.000 2.234 404 G HA2 -0.185 3.780 3.960 0.008 0.000 0.235 404 G HA3 -0.185 3.780 3.960 0.008 0.000 0.235 404 G C 0.094 174.985 174.900 -0.015 0.000 0.997 404 G CA -0.277 44.825 45.100 0.003 0.000 0.623 404 G HN 0.488 nan 8.290 nan 0.000 0.514 405 D N 0.305 120.697 120.400 -0.013 0.000 2.358 405 D HA 0.573 5.218 4.640 0.008 0.000 0.244 405 D C 0.643 176.909 176.300 -0.057 0.000 1.163 405 D CA 0.225 54.220 54.000 -0.008 0.000 0.945 405 D CB 0.893 41.737 40.800 0.074 0.000 1.152 405 D HN 0.417 nan 8.370 nan 0.000 0.451 406 M N 0.745 120.315 119.600 -0.051 0.000 2.395 406 M HA 0.414 4.898 4.480 0.008 0.000 0.307 406 M C -1.872 174.358 176.300 -0.116 0.000 1.091 406 M CA -0.797 54.440 55.300 -0.105 0.000 0.919 406 M CB 1.758 34.326 32.600 -0.053 0.000 1.662 406 M HN -0.013 nan 8.290 nan 0.000 0.440 407 V N 5.580 125.316 119.914 -0.296 0.000 2.347 407 V HA 0.466 4.591 4.120 0.008 0.000 0.280 407 V C -0.971 175.102 176.094 -0.035 0.000 1.021 407 V CA -0.718 61.435 62.300 -0.245 0.000 0.847 407 V CB 1.256 32.639 31.823 -0.733 0.000 0.990 407 V HN 0.727 nan 8.190 nan 0.000 0.444 408 L N 6.875 128.085 121.223 -0.022 0.000 2.343 408 L HA 0.621 4.966 4.340 0.008 0.000 0.278 408 L C -0.777 175.991 176.870 -0.170 0.000 0.996 408 L CA -0.534 54.233 54.840 -0.122 0.000 0.831 408 L CB 1.508 43.516 42.059 -0.085 0.000 1.232 408 L HN 0.626 nan 8.230 nan 0.000 0.413 409 L N 4.644 125.580 121.223 -0.479 0.000 2.312 409 L HA 0.541 4.886 4.340 0.008 0.000 0.287 409 L C -0.205 176.502 176.870 -0.271 0.000 1.091 409 L CA 0.734 55.303 54.840 -0.450 0.000 0.846 409 L CB 0.667 42.144 42.059 -0.970 0.000 1.219 409 L HN 0.722 nan 8.230 nan 0.000 0.439 410 S N 6.673 122.305 115.700 -0.114 0.000 2.216 410 S HA 0.506 4.980 4.470 0.008 0.000 0.156 410 S C -1.983 172.592 174.600 -0.042 0.000 1.665 410 S CA -0.842 57.319 58.200 -0.066 0.000 1.262 410 S CB 0.679 63.866 63.200 -0.022 0.000 1.207 410 S HN 0.610 nan 8.310 nan 0.000 0.427 411 P HA 0.204 nan 4.420 nan 0.000 0.240 411 P C 0.718 177.969 177.300 -0.082 0.000 1.190 411 P CA 0.868 63.938 63.100 -0.050 0.000 0.781 411 P CB -0.028 31.673 31.700 0.002 0.000 0.931 412 A N -2.237 120.568 122.820 -0.025 0.000 2.861 412 A HA -0.194 4.130 4.320 0.008 0.000 0.261 412 A C 0.377 178.044 177.584 0.139 0.000 1.351 412 A CA 0.999 53.071 52.037 0.057 0.000 0.904 412 A CB -2.621 16.440 19.000 0.102 0.000 1.076 412 A HN 0.399 nan 8.150 nan 0.000 0.729 413 C N -1.485 117.845 119.300 0.051 0.000 2.994 413 C HA 0.800 5.265 4.460 0.008 0.000 0.305 413 C C 0.960 175.978 174.990 0.046 0.000 1.251 413 C CA -0.516 58.544 59.018 0.070 0.000 1.478 413 C CB 1.583 29.341 27.740 0.030 0.000 1.922 413 C HN 1.683 nan 8.230 nan 0.000 0.472 414 A N 1.202 124.061 122.820 0.064 0.000 2.346 414 A HA 0.508 4.833 4.320 0.008 0.000 0.252 414 A C 1.061 178.733 177.584 0.146 0.000 1.089 414 A CA 0.560 52.657 52.037 0.100 0.000 0.797 414 A CB 0.145 19.217 19.000 0.120 0.000 1.047 414 A HN 1.470 nan 8.150 nan 0.000 0.494 415 S N -0.083 115.733 115.700 0.194 0.000 2.540 415 S HA 0.122 4.597 4.470 0.008 0.000 0.218 415 S C 1.110 175.909 174.600 0.332 0.000 0.977 415 S CA 0.019 58.393 58.200 0.289 0.000 0.918 415 S CB -0.267 63.064 63.200 0.219 0.000 0.806 415 S HN 0.550 nan 8.310 nan 0.000 0.496 416 L N 2.514 123.871 121.223 0.223 0.000 2.551 416 L HA -0.011 4.334 4.340 0.008 0.000 0.228 416 L C 2.241 179.194 176.870 0.139 0.000 1.153 416 L CA 1.090 56.038 54.840 0.181 0.000 0.851 416 L CB -0.594 41.551 42.059 0.142 0.000 0.959 416 L HN 0.477 nan 8.230 nan 0.000 0.451 417 D N -0.094 120.389 120.400 0.139 0.000 2.218 417 D HA -0.244 4.401 4.640 0.008 0.000 0.204 417 D C 1.539 177.867 176.300 0.047 0.000 0.976 417 D CA 1.303 55.356 54.000 0.089 0.000 0.853 417 D CB 0.099 40.951 40.800 0.086 0.000 0.939 417 D HN 0.432 nan 8.370 nan 0.000 0.481 418 Q N -1.844 117.984 119.800 0.046 0.000 2.171 418 Q HA 0.237 4.582 4.340 0.008 0.000 0.250 418 Q C -0.440 175.332 176.000 -0.380 0.000 0.791 418 Q CA -0.207 55.474 55.803 -0.202 0.000 0.950 418 Q CB 1.195 29.721 28.738 -0.354 0.000 1.151 418 Q HN 0.120 nan 8.270 nan 0.000 0.480 419 F N 0.039 120.030 119.950 0.069 0.000 2.579 419 F HA 0.371 4.902 4.527 0.007 0.000 0.324 419 F C 1.090 176.909 175.800 0.032 0.000 1.058 419 F CA -1.067 56.962 58.000 0.049 0.000 0.944 419 F CB 1.115 40.150 39.000 0.059 0.000 1.245 419 F HN -0.373 nan 8.300 nan 0.000 0.477 420 K N 1.001 121.530 120.400 0.216 0.000 2.063 420 K HA -0.094 4.231 4.320 0.008 0.000 0.208 420 K C -0.126 176.527 176.600 0.088 0.000 1.048 420 K CA 1.365 57.717 56.287 0.108 0.000 0.928 420 K CB -0.690 31.847 32.500 0.062 0.000 0.713 420 K HN 0.855 nan 8.250 nan 0.000 0.442 421 N N -2.374 116.369 118.700 0.071 0.000 3.227 421 N HA 0.036 4.781 4.740 0.008 0.000 0.241 421 N C 0.522 175.967 175.510 -0.109 0.000 1.480 421 N CA -0.598 52.436 53.050 -0.026 0.000 0.886 421 N CB -0.278 38.103 38.487 -0.177 0.000 1.406 421 N HN -0.081 nan 8.380 nan 0.000 0.514 422 F N -0.968 118.925 119.950 -0.095 0.000 2.293 422 F HA 0.279 4.810 4.527 0.008 0.000 0.300 422 F C 1.385 176.947 175.800 -0.396 0.000 1.086 422 F CA 0.821 58.693 58.000 -0.213 0.000 1.375 422 F CB -0.451 38.459 39.000 -0.150 0.000 1.045 422 F HN 0.510 nan 8.300 nan 0.000 0.516 423 E N 0.669 120.179 120.200 -1.149 0.000 2.072 423 E HA -0.225 4.130 4.350 0.008 0.000 0.191 423 E C 2.251 178.594 176.600 -0.428 0.000 0.985 423 E CA 1.417 57.206 56.400 -1.019 0.000 0.801 423 E CB -0.429 28.823 29.700 -0.746 0.000 0.750 423 E HN 0.669 nan 8.360 nan 0.000 0.452 424 Q N 0.703 120.336 119.800 -0.279 0.000 2.084 424 Q HA -0.219 4.126 4.340 0.008 0.000 0.202 424 Q C 2.294 178.200 176.000 -0.157 0.000 0.978 424 Q CA 1.459 57.209 55.803 -0.088 0.000 0.844 424 Q CB -0.003 28.775 28.738 0.067 0.000 0.898 424 Q HN 0.120 nan 8.270 nan 0.000 0.426 425 R N -0.630 119.565 120.500 -0.509 0.000 2.096 425 R HA -0.117 4.228 4.340 0.008 0.000 0.235 425 R C 2.135 178.263 176.300 -0.286 0.000 1.127 425 R CA 1.571 57.101 56.100 -0.950 0.000 0.968 425 R CB -0.514 29.034 30.300 -1.254 0.000 0.861 425 R HN 0.369 nan 8.270 nan 0.000 0.440 426 G N 0.386 109.109 108.800 -0.127 0.000 2.408 426 G HA2 -0.225 3.740 3.960 0.008 0.000 0.217 426 G HA3 -0.225 3.740 3.960 0.008 0.000 0.217 426 G C 1.127 176.184 174.900 0.262 0.000 1.150 426 G CA 0.494 45.705 45.100 0.185 0.000 0.776 426 G HN 0.311 nan 8.290 nan 0.000 0.542 427 N N 0.474 119.281 118.700 0.179 0.000 2.270 427 N HA -0.047 4.698 4.740 0.008 0.000 0.181 427 N C 2.050 177.613 175.510 0.088 0.000 1.016 427 N CA 1.095 54.229 53.050 0.140 0.000 0.870 427 N CB -0.183 38.362 38.487 0.097 0.000 0.979 427 N HN 0.358 nan 8.380 nan 0.000 0.431 428 E N 0.514 120.767 120.200 0.089 0.000 2.051 428 E HA -0.116 4.239 4.350 0.008 0.000 0.192 428 E C 1.721 178.365 176.600 0.075 0.000 0.991 428 E CA 0.782 57.238 56.400 0.094 0.000 0.799 428 E CB -0.406 29.406 29.700 0.187 0.000 0.748 428 E HN 0.304 nan 8.360 nan 0.000 0.449 429 F N 0.617 120.561 119.950 -0.010 0.000 2.126 429 F HA -0.205 4.327 4.527 0.007 0.000 0.299 429 F C 1.994 177.784 175.800 -0.017 0.000 1.096 429 F CA 1.894 59.893 58.000 -0.001 0.000 1.255 429 F CB -0.604 38.407 39.000 0.019 0.000 0.997 429 F HN 0.108 nan 8.300 nan 0.000 0.479 430 A N 0.576 123.398 122.820 0.004 0.000 1.930 430 A HA -0.177 4.148 4.320 0.008 0.000 0.217 430 A C 2.388 179.835 177.584 -0.229 0.000 1.175 430 A CA 1.568 53.530 52.037 -0.124 0.000 0.627 430 A CB -0.853 18.160 19.000 0.022 0.000 0.815 430 A HN 0.519 nan 8.150 nan 0.000 0.443 431 R N -0.310 120.096 120.500 -0.156 0.000 2.075 431 R HA -0.016 4.329 4.340 0.008 0.000 0.232 431 R C 1.830 177.984 176.300 -0.243 0.000 1.126 431 R CA 1.464 57.466 56.100 -0.163 0.000 0.963 431 R CB -0.359 29.887 30.300 -0.090 0.000 0.858 431 R HN 0.491 nan 8.270 nan 0.000 0.435 432 L N 0.381 121.441 121.223 -0.272 0.000 2.109 432 L HA -0.021 4.324 4.340 0.008 0.000 0.207 432 L C 2.736 179.286 176.870 -0.534 0.000 1.086 432 L CA 1.020 55.671 54.840 -0.316 0.000 0.760 432 L CB -0.455 41.468 42.059 -0.227 0.000 0.910 432 L HN 0.310 nan 8.230 nan 0.000 0.437 433 A N 0.148 122.499 122.820 -0.783 0.000 1.908 433 A HA -0.253 4.072 4.320 0.008 0.000 0.218 433 A C 2.294 179.246 177.584 -1.053 0.000 1.181 433 A CA 1.893 53.143 52.037 -1.311 0.000 0.627 433 A CB -0.349 17.939 19.000 -1.187 0.000 0.818 433 A HN 0.197 nan 8.150 nan 0.000 0.445 434 K N -0.313 119.707 120.400 -0.633 0.000 2.057 434 K HA -0.126 4.199 4.320 0.008 0.000 0.207 434 K C 2.070 178.442 176.600 -0.380 0.000 1.049 434 K CA 1.569 57.585 56.287 -0.452 0.000 0.931 434 K CB -0.153 32.164 32.500 -0.305 0.000 0.714 434 K HN 0.691 nan 8.250 nan 0.000 0.440 435 E N 0.105 120.099 120.200 -0.343 0.000 2.077 435 E HA -0.160 4.194 4.350 0.008 0.000 0.193 435 E C 1.311 177.757 176.600 -0.256 0.000 0.989 435 E CA 1.148 57.397 56.400 -0.252 0.000 0.800 435 E CB 0.109 29.686 29.700 -0.204 0.000 0.746 435 E HN 0.240 nan 8.360 nan 0.000 0.452 436 L N -0.330 120.675 121.223 -0.363 0.000 2.585 436 L HA 0.308 4.653 4.340 0.008 0.000 0.226 436 L C 1.149 177.876 176.870 -0.239 0.000 1.113 436 L CA -0.063 54.619 54.840 -0.263 0.000 0.876 436 L CB 0.813 42.745 42.059 -0.210 0.000 1.072 436 L HN 0.032 nan 8.230 nan 0.000 0.468 437 G N 0.000 108.532 108.800 -0.448 0.000 5.446 437 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 437 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 437 G CA 0.000 44.973 45.100 -0.212 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925