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 2jfg_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 RGADERcVSF GVNMGDYHLN HQQGETWLRV 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 RLAKELGSHH 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 0.000 177.312 177.584 -0.453 0.000 1.274 1 A CA 0.000 51.869 52.037 -0.279 0.000 0.836 1 A CB 0.000 18.809 19.000 -0.319 0.000 0.831 2 D N -0.609 119.486 120.400 -0.508 0.000 2.502 2 D HA 0.676 5.311 4.640 -0.008 0.000 0.249 2 D C -0.839 175.193 176.300 -0.445 0.000 1.092 2 D CA -0.120 53.629 54.000 -0.418 0.000 0.839 2 D CB 0.855 41.550 40.800 -0.175 0.000 1.264 2 D HN 0.375 nan 8.370 nan 0.000 0.511 3 Y N 1.191 121.548 120.300 0.094 0.000 2.584 3 Y HA 0.248 4.793 4.550 -0.008 0.000 0.254 3 Y C 0.487 176.429 175.900 0.069 0.000 1.177 3 Y CA -0.529 57.646 58.100 0.125 0.000 1.216 3 Y CB 0.107 38.739 38.460 0.288 0.000 1.172 3 Y HN 0.264 nan 8.280 nan 0.000 0.529 4 Q N 0.763 120.633 119.800 0.116 0.000 2.274 4 Q HA 0.213 4.548 4.340 -0.008 0.000 0.280 4 Q C 1.376 177.406 176.000 0.051 0.000 1.047 4 Q CA 1.099 56.944 55.803 0.070 0.000 0.907 4 Q CB 0.799 29.553 28.738 0.027 0.000 1.171 4 Q HN 0.726 nan 8.270 nan 0.000 0.381 5 G N 2.549 111.371 108.800 0.037 0.000 2.168 5 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.263 5 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.263 5 G C 0.112 175.018 174.900 0.009 0.000 0.977 5 G CA 0.231 45.339 45.100 0.014 0.000 0.659 5 G HN 0.426 nan 8.290 nan 0.000 0.533 6 K N 0.435 120.853 120.400 0.030 0.000 2.144 6 K HA 0.251 4.566 4.320 -0.008 0.000 0.270 6 K C -0.041 176.531 176.600 -0.048 0.000 1.005 6 K CA -0.817 55.479 56.287 0.015 0.000 0.932 6 K CB 0.756 33.303 32.500 0.078 0.000 1.021 6 K HN 0.172 nan 8.250 nan 0.000 0.462 7 N N 2.325 120.984 118.700 -0.068 0.000 2.415 7 N HA 0.082 4.817 4.740 -0.008 0.000 0.246 7 N C -1.320 174.096 175.510 -0.156 0.000 1.078 7 N CA -0.165 52.814 53.050 -0.119 0.000 0.942 7 N CB 0.425 38.851 38.487 -0.100 0.000 1.140 7 N HN 0.136 nan 8.380 nan 0.000 0.501 8 V N 3.893 123.661 119.914 -0.244 0.000 2.398 8 V HA 0.391 4.506 4.120 -0.008 0.000 0.286 8 V C 0.031 175.940 176.094 -0.309 0.000 1.026 8 V CA -0.787 61.298 62.300 -0.358 0.000 0.868 8 V CB 1.723 33.112 31.823 -0.723 0.000 0.982 8 V HN 0.281 nan 8.190 nan 0.000 0.443 9 V N 6.638 126.423 119.914 -0.215 0.000 2.448 9 V HA 0.512 4.627 4.120 -0.008 0.000 0.295 9 V C -0.201 175.845 176.094 -0.080 0.000 1.025 9 V CA -0.423 61.810 62.300 -0.112 0.000 0.859 9 V CB 1.860 33.671 31.823 -0.020 0.000 0.988 9 V HN 0.681 nan 8.190 nan 0.000 0.431 10 I N 5.765 126.315 120.570 -0.035 0.000 2.359 10 I HA 0.467 4.632 4.170 -0.008 0.000 0.294 10 I C -0.401 175.737 176.117 0.036 0.000 0.987 10 I CA -0.347 60.958 61.300 0.009 0.000 1.225 10 I CB 1.606 39.631 38.000 0.042 0.000 1.366 10 I HN 0.420 nan 8.210 nan 0.000 0.466 11 I N 5.544 126.124 120.570 0.016 0.000 2.321 11 I HA 0.625 4.790 4.170 -0.008 0.000 0.291 11 I C 0.375 176.495 176.117 0.004 0.000 0.998 11 I CA -0.289 61.011 61.300 0.001 0.000 1.227 11 I CB 1.326 39.302 38.000 -0.041 0.000 1.368 11 I HN 0.809 nan 8.210 nan 0.000 0.466 12 G N 5.551 114.358 108.800 0.013 0.000 3.326 12 G HA2 -0.039 3.917 3.960 -0.008 0.000 0.681 12 G HA3 -0.039 3.917 3.960 -0.008 0.000 0.681 12 G C -1.168 173.752 174.900 0.033 0.000 1.255 12 G CA -0.953 44.156 45.100 0.014 0.000 0.976 12 G HN 0.409 nan 8.290 nan 0.000 0.563 13 L N 3.078 124.320 121.223 0.032 0.000 3.096 13 L HA 0.624 4.959 4.340 -0.008 0.000 0.247 13 L C 1.189 178.079 176.870 0.032 0.000 1.321 13 L CA 0.520 55.383 54.840 0.039 0.000 1.044 13 L CB 0.114 42.197 42.059 0.040 0.000 1.434 13 L HN 0.992 nan 8.230 nan 0.000 0.533 14 G N -1.147 107.672 108.800 0.031 0.000 2.890 14 G HA2 0.338 4.293 3.960 -0.008 0.000 0.189 14 G HA3 0.338 4.293 3.960 -0.008 0.000 0.189 14 G C 0.893 175.812 174.900 0.032 0.000 1.342 14 G CA -0.523 44.596 45.100 0.030 0.000 1.026 14 G HN 0.138 nan 8.290 nan 0.000 0.579 15 L N -0.346 120.894 121.223 0.030 0.000 2.046 15 L HA -0.102 4.233 4.340 -0.008 0.000 0.208 15 L C 3.178 180.064 176.870 0.028 0.000 1.077 15 L CA 1.713 56.569 54.840 0.027 0.000 0.747 15 L CB -0.786 41.286 42.059 0.023 0.000 0.896 15 L HN 0.475 nan 8.230 nan 0.000 0.432 16 T N -0.219 114.351 114.554 0.026 0.000 2.708 16 T HA -0.122 4.223 4.350 -0.008 0.000 0.266 16 T C 1.879 176.598 174.700 0.031 0.000 1.037 16 T CA 1.389 63.501 62.100 0.020 0.000 1.146 16 T CB -0.643 68.236 68.868 0.018 0.000 0.865 16 T HN 0.552 nan 8.240 nan 0.000 0.435 17 G N 1.426 110.249 108.800 0.039 0.000 2.446 17 G HA2 -0.159 3.796 3.960 -0.008 0.000 0.217 17 G HA3 -0.159 3.796 3.960 -0.008 0.000 0.217 17 G C 1.523 176.465 174.900 0.070 0.000 1.168 17 G CA 0.586 45.719 45.100 0.055 0.000 0.771 17 G HN 0.436 nan 8.290 nan 0.000 0.551 18 L N 1.395 122.653 121.223 0.058 0.000 2.042 18 L HA -0.141 4.195 4.340 -0.008 0.000 0.210 18 L C 3.349 180.263 176.870 0.073 0.000 1.076 18 L CA 1.601 56.479 54.840 0.063 0.000 0.749 18 L CB -0.469 41.619 42.059 0.049 0.000 0.893 18 L HN 0.469 nan 8.230 nan 0.000 0.432 19 S N -1.158 114.578 115.700 0.060 0.000 2.382 19 S HA -0.207 4.258 4.470 -0.008 0.000 0.228 19 S C 2.068 176.723 174.600 0.091 0.000 1.027 19 S CA 1.297 59.535 58.200 0.063 0.000 0.991 19 S CB -0.933 62.285 63.200 0.030 0.000 0.823 19 S HN 0.459 nan 8.310 nan 0.000 0.469 20 C N 1.000 120.357 119.300 0.094 0.000 2.440 20 C HA 0.109 4.564 4.460 -0.008 0.000 0.278 20 C C 2.779 177.958 174.990 0.314 0.000 1.295 20 C CA 0.472 59.590 59.018 0.167 0.000 1.738 20 C CB -1.399 26.448 27.740 0.179 0.000 1.987 20 C HN 0.538 nan 8.230 nan 0.000 0.492 21 V N 1.492 121.540 119.914 0.223 0.000 2.287 21 V HA -0.234 3.881 4.120 -0.008 0.000 0.248 21 V C 2.138 178.343 176.094 0.185 0.000 1.053 21 V CA 2.329 64.751 62.300 0.204 0.000 1.027 21 V CB -0.677 31.219 31.823 0.122 0.000 0.646 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 D N -0.713 119.774 120.400 0.144 0.000 2.117 22 D HA -0.168 4.467 4.640 -0.008 0.000 0.197 22 D C 1.871 178.233 176.300 0.105 0.000 0.987 22 D CA 1.242 55.307 54.000 0.108 0.000 0.829 22 D CB -0.334 40.520 40.800 0.090 0.000 0.961 22 D HN 0.467 nan 8.370 nan 0.000 0.460 23 F N 0.590 120.513 119.950 -0.045 0.000 2.095 23 F HA -0.228 4.294 4.527 -0.008 0.000 0.298 23 F C 1.999 177.668 175.800 -0.218 0.000 1.104 23 F CA 1.390 59.288 58.000 -0.170 0.000 1.232 23 F CB -0.360 38.456 39.000 -0.308 0.000 0.987 23 F HN -0.170 nan 8.300 nan 0.000 0.475 24 F N 0.410 120.384 119.950 0.040 0.000 2.146 24 F HA -0.124 4.399 4.527 -0.008 0.000 0.298 24 F C 2.249 177.987 175.800 -0.104 0.000 1.096 24 F CA 1.320 59.267 58.000 -0.089 0.000 1.275 24 F CB -1.016 37.984 39.000 0.000 0.000 1.008 24 F HN -0.077 nan 8.300 nan 0.000 0.480 25 L N -0.401 120.892 121.223 0.117 0.000 2.042 25 L HA -0.250 4.085 4.340 -0.008 0.000 0.210 25 L C 2.606 179.470 176.870 -0.011 0.000 1.076 25 L CA 1.273 56.143 54.840 0.050 0.000 0.749 25 L CB -1.045 41.043 42.059 0.049 0.000 0.893 25 L HN 0.147 nan 8.230 nan 0.000 0.432 26 A N 0.563 123.346 122.820 -0.061 0.000 2.121 26 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 26 A C 1.989 179.497 177.584 -0.127 0.000 1.154 26 A CA 1.122 53.105 52.037 -0.090 0.000 0.679 26 A CB -0.442 18.497 19.000 -0.101 0.000 0.795 26 A HN 0.588 nan 8.150 nan 0.000 0.458 27 R N -1.668 118.733 120.500 -0.165 0.000 2.586 27 R HA 0.397 4.732 4.340 -0.008 0.000 0.336 27 R C 0.781 177.065 176.300 -0.027 0.000 1.060 27 R CA 0.431 56.455 56.100 -0.127 0.000 1.079 27 R CB -0.658 29.511 30.300 -0.219 0.000 1.317 27 R HN 0.647 nan 8.270 nan 0.000 0.568 28 G N 0.776 109.571 108.800 -0.009 0.000 2.182 28 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.248 28 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.248 28 G C -0.292 174.631 174.900 0.038 0.000 1.042 28 G CA 0.198 45.306 45.100 0.012 0.000 0.775 28 G HN 0.216 nan 8.290 nan 0.000 0.501 29 V N 0.570 120.528 119.914 0.073 0.000 2.444 29 V HA 0.584 4.699 4.120 -0.008 0.000 0.294 29 V C 0.407 176.530 176.094 0.050 0.000 1.022 29 V CA -0.359 61.989 62.300 0.079 0.000 0.850 29 V CB 1.986 33.915 31.823 0.177 0.000 0.992 29 V HN 0.294 nan 8.190 nan 0.000 0.426 30 T N 7.736 122.282 114.554 -0.013 0.000 2.747 30 T HA 0.390 4.735 4.350 -0.008 0.000 0.301 30 T C -2.115 172.520 174.700 -0.108 0.000 0.952 30 T CA -0.696 61.381 62.100 -0.038 0.000 0.983 30 T CB 1.017 69.856 68.868 -0.049 0.000 0.930 30 T HN 0.540 nan 8.240 nan 0.000 0.494 31 P HA 0.471 nan 4.420 nan 0.000 0.280 31 P C -0.530 176.662 177.300 -0.180 0.000 1.272 31 P CA -0.939 62.037 63.100 -0.206 0.000 0.819 31 P CB 1.420 32.997 31.700 -0.205 0.000 1.122 32 R N -0.465 119.894 120.500 -0.234 0.000 2.732 32 R HA 0.701 5.037 4.340 -0.008 0.000 0.278 32 R C -0.945 175.350 176.300 -0.007 0.000 0.976 32 R CA -1.135 54.820 56.100 -0.243 0.000 0.963 32 R CB 2.081 31.943 30.300 -0.729 0.000 1.150 32 R HN 0.276 nan 8.270 nan 0.000 0.478 33 V N 4.426 124.447 119.914 0.180 0.000 2.656 33 V HA 0.621 4.736 4.120 -0.008 0.000 0.307 33 V C -0.816 175.471 176.094 0.322 0.000 1.051 33 V CA -0.674 61.749 62.300 0.204 0.000 0.893 33 V CB 1.882 33.779 31.823 0.125 0.000 0.999 33 V HN 0.806 nan 8.190 nan 0.000 0.426 34 M N 4.177 123.904 119.600 0.212 0.000 2.619 34 M HA 0.775 5.250 4.480 -0.008 0.000 0.297 34 M C -1.729 174.614 176.300 0.072 0.000 1.229 34 M CA -0.561 54.830 55.300 0.151 0.000 0.860 34 M CB 2.560 35.200 32.600 0.067 0.000 1.741 34 M HN 0.572 nan 8.290 nan 0.000 0.462 35 D N 0.408 120.842 120.400 0.056 0.000 2.803 35 D HA 0.184 4.819 4.640 -0.008 0.000 0.218 35 D C 0.198 176.501 176.300 0.005 0.000 1.245 35 D CA 0.050 54.059 54.000 0.014 0.000 0.821 35 D CB 2.661 43.471 40.800 0.017 0.000 1.626 35 D HN 0.911 nan 8.370 nan 0.000 0.487 36 T N 0.427 114.971 114.554 -0.017 0.000 2.995 36 T HA 0.045 4.390 4.350 -0.008 0.000 0.269 36 T C 0.991 175.690 174.700 -0.003 0.000 1.091 36 T CA 0.440 62.538 62.100 -0.003 0.000 1.128 36 T CB 0.060 68.936 68.868 0.013 0.000 0.891 36 T HN 0.222 nan 8.240 nan 0.000 0.492 37 R N 0.444 120.941 120.500 -0.005 0.000 2.537 37 R HA 0.310 4.645 4.340 -0.008 0.000 0.280 37 R C 1.272 177.559 176.300 -0.020 0.000 1.058 37 R CA -0.283 55.812 56.100 -0.007 0.000 1.057 37 R CB 0.394 30.694 30.300 -0.000 0.000 0.973 37 R HN 0.143 nan 8.270 nan 0.000 0.438 38 M N 1.372 120.957 119.600 -0.025 0.000 2.132 38 M HA -0.075 4.400 4.480 -0.008 0.000 0.263 38 M C 0.235 176.515 176.300 -0.034 0.000 1.065 38 M CA 1.926 57.202 55.300 -0.040 0.000 1.122 38 M CB 0.526 33.105 32.600 -0.036 0.000 1.365 38 M HN 0.486 nan 8.290 nan 0.000 0.411 39 T N 2.647 117.189 114.554 -0.019 0.000 3.327 39 T HA 0.417 4.762 4.350 -0.008 0.000 0.373 39 T C -2.538 172.160 174.700 -0.003 0.000 1.589 39 T CA -1.231 60.861 62.100 -0.013 0.000 1.497 39 T CB 0.411 69.272 68.868 -0.012 0.000 1.032 39 T HN 0.202 nan 8.240 nan 0.000 0.640 40 P HA 0.264 nan 4.420 nan 0.000 0.272 40 P C -2.019 175.288 177.300 0.013 0.000 1.230 40 P CA -1.392 61.714 63.100 0.009 0.000 0.788 40 P CB 0.646 32.353 31.700 0.013 0.000 0.949 41 P HA -0.073 nan 4.420 nan 0.000 0.220 41 P C 1.376 178.687 177.300 0.019 0.000 1.148 41 P CA 1.449 64.559 63.100 0.017 0.000 0.803 41 P CB -0.372 31.340 31.700 0.020 0.000 0.782 42 G N -0.587 108.227 108.800 0.023 0.000 2.985 42 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.209 42 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.209 42 G C 1.283 176.199 174.900 0.028 0.000 1.165 42 G CA -0.117 44.999 45.100 0.027 0.000 0.776 42 G HN 0.146 nan 8.290 nan 0.000 0.541 43 L N 1.055 122.292 121.223 0.023 0.000 2.012 43 L HA -0.053 4.282 4.340 -0.008 0.000 0.210 43 L C 1.864 178.747 176.870 0.023 0.000 1.073 43 L CA 1.886 56.740 54.840 0.024 0.000 0.748 43 L CB -0.380 41.688 42.059 0.015 0.000 0.891 43 L HN 0.064 nan 8.230 nan 0.000 0.431 44 D N -0.760 119.651 120.400 0.018 0.000 2.312 44 D HA -0.109 4.526 4.640 -0.008 0.000 0.211 44 D C 1.886 178.198 176.300 0.020 0.000 0.964 44 D CA 0.860 54.870 54.000 0.017 0.000 0.877 44 D CB 0.066 40.873 40.800 0.013 0.000 0.924 44 D HN 0.395 nan 8.370 nan 0.000 0.515 45 K N -0.354 120.060 120.400 0.023 0.000 2.393 45 K HA 0.099 4.414 4.320 -0.008 0.000 0.193 45 K C 0.310 176.928 176.600 0.031 0.000 1.026 45 K CA -0.393 55.909 56.287 0.025 0.000 1.064 45 K CB 0.641 33.157 32.500 0.026 0.000 0.833 45 K HN 0.005 nan 8.250 nan 0.000 0.521 46 L N 2.508 123.752 121.223 0.034 0.000 2.416 46 L HA 0.171 4.506 4.340 -0.008 0.000 0.272 46 L C -2.370 174.521 176.870 0.036 0.000 1.161 46 L CA -2.045 52.819 54.840 0.040 0.000 0.845 46 L CB 0.211 42.297 42.059 0.046 0.000 1.119 46 L HN -0.108 nan 8.230 nan 0.000 0.464 47 P HA 0.039 nan 4.420 nan 0.000 0.266 47 P C 0.032 177.350 177.300 0.029 0.000 1.195 47 P CA 0.075 63.194 63.100 0.031 0.000 0.768 47 P CB 0.432 32.152 31.700 0.032 0.000 0.838 48 E N 1.936 122.150 120.200 0.024 0.000 2.265 48 E HA -0.157 4.188 4.350 -0.008 0.000 0.196 48 E C 1.633 178.246 176.600 0.021 0.000 0.996 48 E CA 1.097 57.511 56.400 0.023 0.000 0.832 48 E CB -0.193 29.518 29.700 0.019 0.000 0.756 48 E HN 0.504 nan 8.360 nan 0.000 0.491 49 A N 1.043 123.873 122.820 0.017 0.000 2.167 49 A HA 0.020 4.335 4.320 -0.008 0.000 0.214 49 A C 1.069 178.656 177.584 0.006 0.000 1.151 49 A CA 0.256 52.299 52.037 0.010 0.000 0.735 49 A CB 0.244 19.247 19.000 0.006 0.000 0.802 49 A HN 0.005 nan 8.150 nan 0.000 0.467 50 V N 1.671 121.595 119.914 0.016 0.000 2.432 50 V HA 0.128 4.243 4.120 -0.008 0.000 0.275 50 V C 0.012 176.125 176.094 0.032 0.000 1.043 50 V CA -0.733 61.574 62.300 0.012 0.000 0.925 50 V CB 1.098 32.937 31.823 0.027 0.000 0.985 50 V HN 0.480 nan 8.190 nan 0.000 0.466 51 E N 5.505 125.708 120.200 0.006 0.000 2.384 51 E HA 0.279 4.624 4.350 -0.008 0.000 0.266 51 E C -0.034 176.699 176.600 0.221 0.000 1.012 51 E CA -0.260 56.188 56.400 0.079 0.000 0.901 51 E CB 0.665 30.331 29.700 -0.056 0.000 0.967 51 E HN 0.563 nan 8.360 nan 0.000 0.435 52 R N 2.582 123.283 120.500 0.334 0.000 2.795 52 R HA 0.475 4.810 4.340 -0.008 0.000 0.275 52 R C -1.680 174.812 176.300 0.320 0.000 0.981 52 R CA -0.918 55.390 56.100 0.346 0.000 0.917 52 R CB 1.177 31.578 30.300 0.169 0.000 1.202 52 R HN 0.724 nan 8.270 nan 0.000 0.469 53 H N 0.428 119.534 119.070 0.060 0.000 3.018 53 H HA 0.438 4.989 4.556 -0.008 0.000 0.334 53 H C -1.259 173.994 175.328 -0.126 0.000 0.983 53 H CA -0.141 55.787 56.048 -0.199 0.000 1.363 53 H CB 1.525 30.857 29.762 -0.716 0.000 1.668 53 H HN 0.991 nan 8.280 nan 0.000 0.513 54 T N 1.401 115.744 114.554 -0.351 0.000 2.930 54 T HA 0.568 4.913 4.350 -0.008 0.000 0.290 54 T C 1.007 175.553 174.700 -0.256 0.000 1.052 54 T CA -0.292 61.695 62.100 -0.189 0.000 1.017 54 T CB 1.632 70.440 68.868 -0.100 0.000 1.137 54 T HN 1.158 nan 8.240 nan 0.000 0.511 55 G N 0.348 109.079 108.800 -0.114 0.000 2.195 55 G HA2 0.026 3.981 3.960 -0.008 0.000 0.246 55 G HA3 0.026 3.981 3.960 -0.008 0.000 0.246 55 G C 0.232 175.113 174.900 -0.032 0.000 0.984 55 G CA 0.514 45.563 45.100 -0.084 0.000 0.633 55 G HN 2.274 nan 8.290 nan 0.000 0.525 56 S N -1.584 114.125 115.700 0.015 0.000 2.645 56 S HA 0.617 5.082 4.470 -0.008 0.000 0.268 56 S C -0.829 173.824 174.600 0.087 0.000 1.110 56 S CA -0.860 57.385 58.200 0.074 0.000 0.823 56 S CB 1.185 64.445 63.200 0.100 0.000 1.091 56 S HN 0.896 nan 8.310 nan 0.000 0.466 57 L N 2.066 123.272 121.223 -0.027 0.000 2.350 57 L HA 0.487 4.822 4.340 -0.008 0.000 0.275 57 L C 0.213 176.921 176.870 -0.270 0.000 1.099 57 L CA -0.765 53.975 54.840 -0.166 0.000 0.808 57 L CB 0.666 42.559 42.059 -0.276 0.000 1.149 57 L HN 0.742 nan 8.230 nan 0.000 0.442 58 N N 2.157 120.500 118.700 -0.595 0.000 2.437 58 N HA 0.032 4.767 4.740 -0.008 0.000 0.243 58 N C 0.221 175.521 175.510 -0.351 0.000 1.041 58 N CA -0.176 52.398 53.050 -0.794 0.000 0.940 58 N CB 1.105 38.582 38.487 -1.684 0.000 1.133 58 N HN 0.509 nan 8.380 nan 0.000 0.506 59 D N 2.789 123.067 120.400 -0.204 0.000 2.183 59 D HA -0.113 4.523 4.640 -0.008 0.000 0.203 59 D C 0.979 177.260 176.300 -0.031 0.000 0.969 59 D CA 1.077 55.029 54.000 -0.080 0.000 0.842 59 D CB 0.454 41.228 40.800 -0.043 0.000 0.957 59 D HN 0.695 nan 8.370 nan 0.000 0.484 60 E N -0.110 120.065 120.200 -0.042 0.000 2.085 60 E HA -0.175 4.170 4.350 -0.008 0.000 0.194 60 E C 1.990 178.715 176.600 0.208 0.000 0.994 60 E CA 0.773 57.214 56.400 0.067 0.000 0.801 60 E CB -0.066 29.684 29.700 0.083 0.000 0.743 60 E HN 0.360 nan 8.360 nan 0.000 0.453 61 W N 0.789 122.025 121.300 -0.107 0.000 2.409 61 W HA 0.016 4.671 4.660 -0.008 0.000 0.299 61 W C 2.056 178.521 176.519 -0.089 0.000 1.203 61 W CA 0.334 57.619 57.345 -0.101 0.000 1.298 61 W CB -0.958 28.423 29.460 -0.131 0.000 1.127 61 W HN 0.057 nan 8.180 nan 0.000 0.528 62 L N -0.341 120.964 121.223 0.136 0.000 2.017 62 L HA -0.239 4.096 4.340 -0.008 0.000 0.208 62 L C 2.359 179.252 176.870 0.038 0.000 1.073 62 L CA 1.019 55.891 54.840 0.055 0.000 0.745 62 L CB -0.808 41.257 42.059 0.008 0.000 0.894 62 L HN -0.125 nan 8.230 nan 0.000 0.432 63 M N -0.807 118.816 119.600 0.039 0.000 2.476 63 M HA -0.030 4.445 4.480 -0.008 0.000 0.262 63 M C 2.138 178.453 176.300 0.026 0.000 1.079 63 M CA 1.044 56.361 55.300 0.027 0.000 1.104 63 M CB -1.082 31.532 32.600 0.023 0.000 1.409 63 M HN 0.250 nan 8.290 nan 0.000 0.467 64 A N -0.031 122.809 122.820 0.034 0.000 2.195 64 A HA 0.487 4.802 4.320 -0.008 0.000 0.210 64 A C 1.264 178.841 177.584 -0.011 0.000 1.165 64 A CA 0.342 52.387 52.037 0.014 0.000 0.806 64 A CB -0.296 18.715 19.000 0.018 0.000 0.847 64 A HN 0.352 nan 8.150 nan 0.000 0.482 65 A N 0.132 122.947 122.820 -0.008 0.000 2.407 65 A HA 0.386 4.701 4.320 -0.008 0.000 0.248 65 A C 0.456 178.028 177.584 -0.021 0.000 1.082 65 A CA 0.068 52.087 52.037 -0.031 0.000 0.785 65 A CB 0.250 19.233 19.000 -0.028 0.000 1.020 65 A HN 0.300 nan 8.150 nan 0.000 0.489 66 D N -0.365 120.018 120.400 -0.028 0.000 2.277 66 D HA 0.135 4.770 4.640 -0.008 0.000 0.209 66 D C -0.242 176.064 176.300 0.011 0.000 0.970 66 D CA 0.973 54.971 54.000 -0.003 0.000 0.874 66 D CB 0.277 41.080 40.800 0.005 0.000 0.982 66 D HN 0.306 nan 8.370 nan 0.000 0.504 67 L N 0.756 121.968 121.223 -0.019 0.000 2.464 67 L HA 0.406 4.741 4.340 -0.008 0.000 0.266 67 L C -1.636 175.200 176.870 -0.056 0.000 0.965 67 L CA -0.496 54.337 54.840 -0.011 0.000 0.833 67 L CB 2.241 44.305 42.059 0.009 0.000 1.296 67 L HN -0.241 nan 8.230 nan 0.000 0.405 68 I N 5.363 125.919 120.570 -0.023 0.000 2.339 68 I HA 0.453 4.618 4.170 -0.008 0.000 0.290 68 I C -0.709 175.401 176.117 -0.011 0.000 0.994 68 I CA -0.864 60.420 61.300 -0.027 0.000 1.191 68 I CB 1.837 39.831 38.000 -0.010 0.000 1.343 68 I HN 0.250 nan 8.210 nan 0.000 0.458 69 V N 6.338 126.241 119.914 -0.018 0.000 2.311 69 V HA 0.499 4.614 4.120 -0.008 0.000 0.275 69 V C 0.409 176.512 176.094 0.015 0.000 1.022 69 V CA -0.543 61.770 62.300 0.022 0.000 0.830 69 V CB 1.185 33.055 31.823 0.080 0.000 1.012 69 V HN 0.808 nan 8.190 nan 0.000 0.452 70 A N 4.038 126.864 122.820 0.009 0.000 2.260 70 A HA 0.664 4.980 4.320 -0.008 0.000 0.308 70 A C 0.554 178.137 177.584 -0.002 0.000 1.254 70 A CA -0.248 51.786 52.037 -0.006 0.000 0.874 70 A CB 0.507 19.498 19.000 -0.015 0.000 1.153 70 A HN 0.686 nan 8.150 nan 0.000 0.527 71 S N 3.700 119.396 115.700 -0.005 0.000 2.573 71 S HA 0.174 4.639 4.470 -0.008 0.000 0.277 71 S C -1.110 173.482 174.600 -0.014 0.000 1.346 71 S CA -0.347 57.853 58.200 -0.001 0.000 1.034 71 S CB 0.446 63.647 63.200 0.001 0.000 0.879 71 S HN 0.720 nan 8.310 nan 0.000 0.528 72 P HA -0.038 nan 4.420 nan 0.000 0.225 72 P C 1.145 178.370 177.300 -0.126 0.000 1.148 72 P CA 0.883 64.007 63.100 0.040 0.000 0.779 72 P CB -0.197 31.610 31.700 0.179 0.000 0.780 73 G N -0.729 108.012 108.800 -0.099 0.000 2.920 73 G HA2 0.036 3.991 3.960 -0.008 0.000 0.208 73 G HA3 0.036 3.991 3.960 -0.008 0.000 0.208 73 G C 0.459 175.230 174.900 -0.215 0.000 1.159 73 G CA 0.011 45.009 45.100 -0.169 0.000 0.784 73 G HN 0.263 nan 8.290 nan 0.000 0.535 74 I N 1.268 121.725 120.570 -0.189 0.000 2.377 74 I HA 0.665 4.830 4.170 -0.008 0.000 0.293 74 I C 0.315 176.316 176.117 -0.194 0.000 0.987 74 I CA -1.324 59.880 61.300 -0.160 0.000 1.185 74 I CB 1.524 39.453 38.000 -0.118 0.000 1.341 74 I HN 0.025 nan 8.210 nan 0.000 0.455 75 A N 7.137 129.858 122.820 -0.165 0.000 2.401 75 A HA 0.317 4.632 4.320 -0.008 0.000 0.259 75 A C 1.043 178.597 177.584 -0.051 0.000 1.103 75 A CA -0.253 51.689 52.037 -0.158 0.000 0.789 75 A CB 0.106 19.022 19.000 -0.140 0.000 1.035 75 A HN 0.945 nan 8.150 nan 0.000 0.491 76 L N 2.024 123.222 121.223 -0.042 0.000 2.187 76 L HA -0.226 4.110 4.340 -0.008 0.000 0.213 76 L C 2.630 179.521 176.870 0.034 0.000 1.100 76 L CA 1.502 56.346 54.840 0.006 0.000 0.765 76 L CB -0.297 41.775 42.059 0.022 0.000 0.904 76 L HN 0.850 nan 8.230 nan 0.000 0.437 77 A N -2.004 120.832 122.820 0.026 0.000 2.235 77 A HA -0.112 4.204 4.320 -0.008 0.000 0.208 77 A C 1.016 178.624 177.584 0.040 0.000 1.172 77 A CA -0.035 52.025 52.037 0.038 0.000 0.786 77 A CB -0.719 18.302 19.000 0.035 0.000 0.804 77 A HN 0.356 nan 8.150 nan 0.000 0.479 78 H N 0.885 119.932 119.070 -0.038 0.000 3.094 78 H HA 0.031 4.582 4.556 -0.008 0.000 0.320 78 H C -1.720 173.595 175.328 -0.022 0.000 1.000 78 H CA -1.068 54.958 56.048 -0.037 0.000 1.413 78 H CB 0.936 30.670 29.762 -0.047 0.000 1.405 78 H HN 0.040 nan 8.280 nan 0.000 0.586 79 P HA -0.150 nan 4.420 nan 0.000 0.217 79 P C 1.517 178.892 177.300 0.125 0.000 1.151 79 P CA 1.562 64.652 63.100 -0.018 0.000 0.849 79 P CB 0.290 31.922 31.700 -0.113 0.000 0.787 80 S N -1.042 114.863 115.700 0.342 0.000 2.387 80 S HA -0.088 4.378 4.470 -0.008 0.000 0.226 80 S C 1.703 176.364 174.600 0.103 0.000 1.026 80 S CA 0.741 59.054 58.200 0.188 0.000 0.972 80 S CB -0.907 62.376 63.200 0.139 0.000 0.814 80 S HN 0.056 nan 8.310 nan 0.000 0.477 81 L N 1.261 122.558 121.223 0.123 0.000 2.131 81 L HA 0.157 4.492 4.340 -0.008 0.000 0.206 81 L C 2.358 179.257 176.870 0.050 0.000 1.087 81 L CA 1.373 56.238 54.840 0.042 0.000 0.767 81 L CB -1.040 41.026 42.059 0.011 0.000 0.917 81 L HN 0.238 nan 8.230 nan 0.000 0.441 82 S N -0.793 114.948 115.700 0.069 0.000 2.382 82 S HA -0.150 4.315 4.470 -0.008 0.000 0.228 82 S C 2.170 176.792 174.600 0.037 0.000 1.027 82 S CA 1.157 59.386 58.200 0.047 0.000 0.991 82 S CB -0.307 62.921 63.200 0.045 0.000 0.823 82 S HN 0.600 nan 8.310 nan 0.000 0.469 83 A N 1.226 124.070 122.820 0.040 0.000 1.902 83 A HA 0.155 4.470 4.320 -0.008 0.000 0.217 83 A C 2.429 180.027 177.584 0.024 0.000 1.181 83 A CA 1.866 53.920 52.037 0.029 0.000 0.623 83 A CB -1.289 17.728 19.000 0.029 0.000 0.818 83 A HN 0.723 nan 8.150 nan 0.000 0.443 84 A N -0.187 122.648 122.820 0.025 0.000 1.898 84 A HA 0.188 4.503 4.320 -0.008 0.000 0.216 84 A C 2.496 180.092 177.584 0.019 0.000 1.181 84 A CA 1.978 54.027 52.037 0.019 0.000 0.620 84 A CB -0.974 18.035 19.000 0.014 0.000 0.819 84 A HN 1.038 nan 8.150 nan 0.000 0.442 85 A N 0.155 122.988 122.820 0.022 0.000 1.902 85 A HA -0.194 4.122 4.320 -0.008 0.000 0.217 85 A C 1.739 179.335 177.584 0.020 0.000 1.181 85 A CA 1.901 53.950 52.037 0.022 0.000 0.623 85 A CB -0.624 18.391 19.000 0.024 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.443 86 D N 0.107 120.519 120.400 0.020 0.000 2.182 86 D HA -0.056 4.579 4.640 -0.008 0.000 0.201 86 D C 1.915 178.224 176.300 0.015 0.000 0.986 86 D CA 1.446 55.456 54.000 0.017 0.000 0.847 86 D CB -0.310 40.501 40.800 0.017 0.000 0.942 86 D HN 0.453 nan 8.370 nan 0.000 0.467 87 A N -0.409 122.420 122.820 0.016 0.000 2.238 87 A HA 0.378 4.694 4.320 -0.008 0.000 0.208 87 A C 1.746 179.339 177.584 0.015 0.000 1.177 87 A CA 1.070 53.116 52.037 0.015 0.000 0.804 87 A CB -0.251 18.757 19.000 0.014 0.000 0.823 87 A HN 0.250 nan 8.150 nan 0.000 0.482 88 G N -0.832 107.978 108.800 0.016 0.000 2.136 88 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.242 88 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.242 88 G C 0.055 174.967 174.900 0.019 0.000 0.989 88 G CA 0.224 45.334 45.100 0.017 0.000 0.682 88 G HN 0.481 nan 8.290 nan 0.000 0.522 89 I N 1.026 121.607 120.570 0.019 0.000 2.416 89 I HA 0.217 4.382 4.170 -0.008 0.000 0.288 89 I C 0.979 177.110 176.117 0.024 0.000 1.051 89 I CA -0.402 60.910 61.300 0.019 0.000 1.375 89 I CB 1.117 39.126 38.000 0.015 0.000 1.407 89 I HN 0.245 nan 8.210 nan 0.000 0.516 90 E N 6.959 127.177 120.200 0.031 0.000 2.417 90 E HA 0.213 4.558 4.350 -0.008 0.000 0.261 90 E C -1.008 175.614 176.600 0.037 0.000 1.000 90 E CA -0.048 56.377 56.400 0.041 0.000 0.919 90 E CB 0.602 30.338 29.700 0.059 0.000 0.955 90 E HN 0.415 nan 8.360 nan 0.000 0.455 91 I N 5.774 126.366 120.570 0.037 0.000 2.436 91 I HA 0.300 4.466 4.170 -0.008 0.000 0.289 91 I C -0.352 175.790 176.117 0.041 0.000 1.010 91 I CA -0.848 60.471 61.300 0.031 0.000 1.098 91 I CB 1.595 39.608 38.000 0.023 0.000 1.266 91 I HN 0.337 nan 8.210 nan 0.000 0.434 92 V N 2.345 122.285 119.914 0.043 0.000 3.160 92 V HA 1.015 5.130 4.120 -0.008 0.000 0.310 92 V C -0.150 175.965 176.094 0.034 0.000 1.181 92 V CA -0.473 61.856 62.300 0.048 0.000 1.047 92 V CB 1.558 33.422 31.823 0.070 0.000 1.068 92 V HN 0.728 nan 8.190 nan 0.000 0.441 93 G N 0.086 108.902 108.800 0.027 0.000 2.932 93 G HA2 0.485 4.440 3.960 -0.008 0.000 0.283 93 G HA3 0.485 4.440 3.960 -0.008 0.000 0.283 93 G C 0.247 175.139 174.900 -0.014 0.000 1.336 93 G CA 0.252 45.360 45.100 0.014 0.000 1.056 93 G HN 0.982 nan 8.290 nan 0.000 0.522 94 D N -0.705 119.674 120.400 -0.035 0.000 2.178 94 D HA -0.159 4.477 4.640 -0.008 0.000 0.201 94 D C 2.080 178.332 176.300 -0.079 0.000 0.980 94 D CA 0.725 54.667 54.000 -0.096 0.000 0.842 94 D CB -0.009 40.735 40.800 -0.093 0.000 0.948 94 D HN 0.162 nan 8.370 nan 0.000 0.472 95 I N 1.177 121.724 120.570 -0.038 0.000 2.315 95 I HA -0.173 3.992 4.170 -0.008 0.000 0.248 95 I C 2.504 178.652 176.117 0.052 0.000 1.117 95 I CA 0.943 62.240 61.300 -0.005 0.000 1.404 95 I CB -1.211 36.775 38.000 -0.023 0.000 1.071 95 I HN 0.066 nan 8.210 nan 0.000 0.419 96 E N 1.705 121.920 120.200 0.026 0.000 2.058 96 E HA -0.190 4.155 4.350 -0.008 0.000 0.194 96 E C 2.296 178.908 176.600 0.020 0.000 0.997 96 E CA 1.393 57.815 56.400 0.037 0.000 0.801 96 E CB -0.434 29.291 29.700 0.043 0.000 0.746 96 E HN 0.447 nan 8.360 nan 0.000 0.450 97 L N -0.293 120.902 121.223 -0.047 0.000 2.043 97 L HA -0.167 4.168 4.340 -0.008 0.000 0.212 97 L C 2.448 179.216 176.870 -0.170 0.000 1.075 97 L CA 1.572 56.315 54.840 -0.163 0.000 0.752 97 L CB -0.618 41.135 42.059 -0.511 0.000 0.891 97 L HN 0.210 nan 8.230 nan 0.000 0.432 98 F N 0.266 120.052 119.950 -0.273 0.000 2.102 98 F HA -0.258 4.263 4.527 -0.009 0.000 0.298 98 F C 2.576 178.280 175.800 -0.161 0.000 1.105 98 F CA 1.637 59.493 58.000 -0.241 0.000 1.239 98 F CB -0.482 38.371 39.000 -0.245 0.000 0.991 98 F HN 0.045 nan 8.300 nan 0.000 0.474 99 C N 0.873 120.164 119.300 -0.015 0.000 2.411 99 C HA -0.149 4.306 4.460 -0.008 0.000 0.279 99 C C 2.684 177.599 174.990 -0.125 0.000 1.288 99 C CA 1.084 60.060 59.018 -0.071 0.000 1.764 99 C CB -1.446 26.324 27.740 0.050 0.000 1.974 99 C HN 0.433 nan 8.230 nan 0.000 0.498 100 R N 0.545 121.002 120.500 -0.071 0.000 2.237 100 R HA -0.067 4.268 4.340 -0.008 0.000 0.219 100 R C 1.717 177.980 176.300 -0.061 0.000 1.080 100 R CA 0.862 56.945 56.100 -0.028 0.000 0.995 100 R CB -0.064 30.273 30.300 0.061 0.000 0.875 100 R HN 0.611 nan 8.270 nan 0.000 0.462 101 E N -0.219 119.885 120.200 -0.160 0.000 2.399 101 E HA 0.161 4.506 4.350 -0.008 0.000 0.205 101 E C 0.238 176.685 176.600 -0.255 0.000 0.906 101 E CA 0.101 56.415 56.400 -0.143 0.000 0.998 101 E CB 0.361 30.028 29.700 -0.055 0.000 1.002 101 E HN 0.153 nan 8.360 nan 0.000 0.501 102 A N 2.004 124.519 122.820 -0.507 0.000 2.511 102 A HA 0.081 4.396 4.320 -0.008 0.000 0.242 102 A C 0.645 178.159 177.584 -0.116 0.000 1.069 102 A CA 0.333 52.061 52.037 -0.514 0.000 0.763 102 A CB 0.255 18.704 19.000 -0.919 0.000 1.001 102 A HN -0.058 nan 8.150 nan 0.000 0.498 103 Q N 0.018 119.857 119.800 0.066 0.000 2.115 103 Q HA 0.431 4.766 4.340 -0.008 0.000 0.249 103 Q C -0.297 175.766 176.000 0.104 0.000 0.830 103 Q CA 0.485 56.328 55.803 0.067 0.000 1.104 103 Q CB 0.726 29.486 28.738 0.038 0.000 1.207 103 Q HN 0.863 nan 8.270 nan 0.000 0.464 104 A N 1.037 123.975 122.820 0.197 0.000 2.515 104 A HA 0.824 5.139 4.320 -0.008 0.000 0.296 104 A C -2.683 175.012 177.584 0.184 0.000 1.094 104 A CA -1.591 50.516 52.037 0.117 0.000 0.718 104 A CB 1.079 20.038 19.000 -0.069 0.000 1.307 104 A HN -0.089 nan 8.150 nan 0.000 0.408 105 P HA 0.362 nan 4.420 nan 0.000 0.267 105 P C -0.967 176.445 177.300 0.187 0.000 1.200 105 P CA 0.361 63.532 63.100 0.118 0.000 0.772 105 P CB 0.315 32.055 31.700 0.066 0.000 0.855 106 I N 1.700 122.376 120.570 0.178 0.000 2.406 106 I HA 0.250 4.415 4.170 -0.008 0.000 0.290 106 I C -0.386 175.805 176.117 0.124 0.000 0.999 106 I CA -1.001 60.422 61.300 0.206 0.000 1.124 106 I CB 1.910 40.041 38.000 0.217 0.000 1.289 106 I HN -0.041 nan 8.210 nan 0.000 0.441 107 V N 5.602 125.579 119.914 0.105 0.000 2.407 107 V HA 0.688 4.803 4.120 -0.008 0.000 0.278 107 V C 0.234 176.355 176.094 0.046 0.000 1.037 107 V CA -0.358 61.977 62.300 0.059 0.000 0.900 107 V CB 1.391 33.233 31.823 0.031 0.000 0.983 107 V HN 0.826 nan 8.190 nan 0.000 0.459 108 A N 6.440 129.279 122.820 0.032 0.000 2.356 108 A HA 0.907 5.223 4.320 -0.008 0.000 0.310 108 A C -0.988 176.589 177.584 -0.011 0.000 1.075 108 A CA -0.460 51.582 52.037 0.008 0.000 0.746 108 A CB 0.933 19.940 19.000 0.012 0.000 1.221 108 A HN 0.742 nan 8.150 nan 0.000 0.443 109 I N 1.737 122.289 120.570 -0.030 0.000 2.447 109 I HA 0.493 4.659 4.170 -0.008 0.000 0.287 109 I C 0.245 176.332 176.117 -0.051 0.000 1.023 109 I CA -0.023 61.255 61.300 -0.037 0.000 1.083 109 I CB 2.412 40.388 38.000 -0.040 0.000 1.245 109 I HN 0.673 nan 8.210 nan 0.000 0.434 110 T N 3.452 117.966 114.554 -0.067 0.000 2.773 110 T HA 0.969 5.314 4.350 -0.008 0.000 0.278 110 T C -0.554 174.110 174.700 -0.060 0.000 1.011 110 T CA -0.172 61.881 62.100 -0.078 0.000 1.014 110 T CB 1.898 70.691 68.868 -0.125 0.000 1.293 110 T HN 1.002 nan 8.240 nan 0.000 0.554 111 G N 0.228 108.987 108.800 -0.067 0.000 2.326 111 G HA2 0.171 4.126 3.960 -0.008 0.000 0.413 111 G HA3 0.171 4.126 3.960 -0.008 0.000 0.413 111 G C 0.416 175.317 174.900 0.003 0.000 1.444 111 G CA 0.235 45.312 45.100 -0.038 0.000 1.002 111 G HN 0.642 nan 8.290 nan 0.000 0.649 112 S N -0.167 115.553 115.700 0.033 0.000 2.436 112 S HA 0.108 4.574 4.470 -0.008 0.000 0.228 112 S C 0.813 175.432 174.600 0.033 0.000 1.014 112 S CA 1.383 59.635 58.200 0.087 0.000 0.950 112 S CB -0.174 63.101 63.200 0.125 0.000 0.784 112 S HN 0.617 nan 8.310 nan 0.000 0.504 113 N N -1.980 116.732 118.700 0.020 0.000 2.405 113 N HA 0.513 5.248 4.740 -0.008 0.000 0.274 113 N C 0.152 175.676 175.510 0.023 0.000 1.170 113 N CA 0.028 53.080 53.050 0.003 0.000 0.848 113 N CB 1.978 40.452 38.487 -0.021 0.000 1.629 113 N HN 0.053 nan 8.380 nan 0.000 0.481 114 G N 0.037 108.851 108.800 0.023 0.000 2.194 114 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.236 114 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.236 114 G C 0.851 175.755 174.900 0.006 0.000 0.987 114 G CA 0.403 45.525 45.100 0.036 0.000 0.635 114 G HN 0.500 nan 8.290 nan 0.000 0.520 115 K N 0.686 121.086 120.400 -0.000 0.000 2.009 115 K HA -0.060 4.256 4.320 -0.008 0.000 0.210 115 K C 2.642 179.233 176.600 -0.014 0.000 1.049 115 K CA 1.813 58.092 56.287 -0.013 0.000 0.929 115 K CB -0.340 32.154 32.500 -0.011 0.000 0.714 115 K HN 0.354 nan 8.250 nan 0.000 0.440 116 S N 0.507 116.212 115.700 0.008 0.000 2.383 116 S HA -0.103 4.362 4.470 -0.008 0.000 0.227 116 S C 2.053 176.659 174.600 0.011 0.000 1.026 116 S CA 1.566 59.782 58.200 0.027 0.000 0.981 116 S CB -0.311 62.933 63.200 0.073 0.000 0.818 116 S HN 0.343 nan 8.310 nan 0.000 0.472 117 T N 2.291 116.857 114.554 0.021 0.000 2.674 117 T HA -0.074 4.271 4.350 -0.008 0.000 0.265 117 T C 1.981 176.588 174.700 -0.156 0.000 1.039 117 T CA 1.416 63.510 62.100 -0.010 0.000 1.150 117 T CB -0.510 68.395 68.868 0.061 0.000 0.864 117 T HN 0.193 nan 8.240 nan 0.000 0.427 118 V N 1.577 121.420 119.914 -0.118 0.000 2.295 118 V HA -0.197 3.918 4.120 -0.008 0.000 0.246 118 V C 2.806 178.806 176.094 -0.156 0.000 1.049 118 V CA 2.064 64.270 62.300 -0.156 0.000 1.024 118 V CB -1.267 30.473 31.823 -0.138 0.000 0.648 118 V HN 0.541 nan 8.190 nan 0.000 0.447 119 T N -0.243 114.246 114.554 -0.108 0.000 2.665 119 T HA -0.229 4.116 4.350 -0.008 0.000 0.268 119 T C 1.945 176.575 174.700 -0.116 0.000 1.035 119 T CA 2.275 64.323 62.100 -0.087 0.000 1.151 119 T CB -0.444 68.396 68.868 -0.047 0.000 0.862 119 T HN 0.564 nan 8.240 nan 0.000 0.438 120 T N 2.150 116.610 114.554 -0.156 0.000 2.821 120 T HA 0.093 4.438 4.350 -0.008 0.000 0.267 120 T C 2.008 176.493 174.700 -0.357 0.000 1.046 120 T CA 0.703 62.681 62.100 -0.204 0.000 1.139 120 T CB -0.395 68.373 68.868 -0.166 0.000 0.871 120 T HN 0.227 nan 8.240 nan 0.000 0.454 121 L N 0.721 121.650 121.223 -0.490 0.000 2.017 121 L HA -0.100 4.235 4.340 -0.008 0.000 0.208 121 L C 2.664 179.395 176.870 -0.231 0.000 1.073 121 L CA 1.028 55.597 54.840 -0.453 0.000 0.745 121 L CB -0.662 41.156 42.059 -0.401 0.000 0.894 121 L HN 0.144 nan 8.230 nan 0.000 0.432 122 V N 0.062 119.873 119.914 -0.173 0.000 2.407 122 V HA -0.225 3.890 4.120 -0.008 0.000 0.248 122 V C 2.613 178.659 176.094 -0.080 0.000 1.055 122 V CA 1.943 64.179 62.300 -0.107 0.000 1.049 122 V CB -1.364 30.409 31.823 -0.084 0.000 0.662 122 V HN 0.594 nan 8.190 nan 0.000 0.455 123 G N -0.304 108.447 108.800 -0.082 0.000 2.440 123 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.218 123 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.218 123 G C 1.480 176.355 174.900 -0.042 0.000 1.154 123 G CA 0.725 45.796 45.100 -0.048 0.000 0.767 123 G HN 0.484 nan 8.290 nan 0.000 0.552 124 E N 0.256 120.417 120.200 -0.065 0.000 2.106 124 E HA -0.037 4.308 4.350 -0.008 0.000 0.192 124 E C 2.627 179.213 176.600 -0.023 0.000 0.984 124 E CA 0.628 57.010 56.400 -0.030 0.000 0.806 124 E CB -0.342 29.340 29.700 -0.029 0.000 0.750 124 E HN 0.503 nan 8.360 nan 0.000 0.458 125 M N 0.255 119.829 119.600 -0.044 0.000 2.117 125 M HA -0.131 4.344 4.480 -0.008 0.000 0.262 125 M C 2.394 178.683 176.300 -0.018 0.000 1.065 125 M CA 1.633 56.916 55.300 -0.028 0.000 1.114 125 M CB -0.318 32.258 32.600 -0.039 0.000 1.361 125 M HN 0.057 nan 8.290 nan 0.000 0.408 126 A N 0.675 123.482 122.820 -0.023 0.000 1.877 126 A HA -0.168 4.148 4.320 -0.008 0.000 0.216 126 A C 2.114 179.691 177.584 -0.013 0.000 1.186 126 A CA 1.696 53.722 52.037 -0.018 0.000 0.620 126 A CB -0.526 18.460 19.000 -0.023 0.000 0.822 126 A HN 0.415 nan 8.150 nan 0.000 0.443 127 K N -0.247 120.147 120.400 -0.009 0.000 2.063 127 K HA -0.106 4.209 4.320 -0.008 0.000 0.208 127 K C 2.213 178.814 176.600 0.003 0.000 1.048 127 K CA 1.205 57.491 56.287 -0.001 0.000 0.928 127 K CB -0.357 32.148 32.500 0.008 0.000 0.713 127 K HN 0.442 nan 8.250 nan 0.000 0.442 128 A N 1.224 124.046 122.820 0.005 0.000 2.019 128 A HA -0.073 4.242 4.320 -0.008 0.000 0.219 128 A C 2.164 179.751 177.584 0.005 0.000 1.164 128 A CA 1.705 53.747 52.037 0.008 0.000 0.644 128 A CB -0.434 18.572 19.000 0.010 0.000 0.805 128 A HN 0.339 nan 8.150 nan 0.000 0.449 129 A N -1.814 121.007 122.820 0.001 0.000 2.251 129 A HA 0.422 4.738 4.320 -0.008 0.000 0.209 129 A C 1.722 179.305 177.584 -0.002 0.000 1.187 129 A CA 1.103 53.140 52.037 -0.000 0.000 0.823 129 A CB -0.848 18.151 19.000 -0.002 0.000 0.846 129 A HN 1.842 nan 8.150 nan 0.000 0.486 130 G N -1.119 107.679 108.800 -0.002 0.000 2.147 130 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.244 130 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.244 130 G C 0.097 174.991 174.900 -0.010 0.000 1.005 130 G CA 0.202 45.300 45.100 -0.004 0.000 0.713 130 G HN 0.746 nan 8.290 nan 0.000 0.515 131 V N 1.004 120.909 119.914 -0.014 0.000 2.546 131 V HA 0.354 4.469 4.120 -0.008 0.000 0.284 131 V C 0.837 176.912 176.094 -0.031 0.000 1.050 131 V CA -0.892 61.394 62.300 -0.024 0.000 0.981 131 V CB 1.672 33.479 31.823 -0.027 0.000 0.990 131 V HN 0.433 nan 8.190 nan 0.000 0.474 132 N N 4.245 122.920 118.700 -0.042 0.000 2.406 132 N HA 0.087 4.822 4.740 -0.008 0.000 0.265 132 N C -0.849 174.610 175.510 -0.084 0.000 1.203 132 N CA 0.396 53.416 53.050 -0.050 0.000 0.945 132 N CB 1.109 39.565 38.487 -0.051 0.000 1.165 132 N HN 0.485 nan 8.380 nan 0.000 0.485 133 V N 2.586 122.462 119.914 -0.063 0.000 2.628 133 V HA 0.826 4.941 4.120 -0.008 0.000 0.306 133 V C 0.136 176.204 176.094 -0.043 0.000 1.045 133 V CA -0.618 61.636 62.300 -0.076 0.000 0.905 133 V CB 1.642 33.441 31.823 -0.040 0.000 0.997 133 V HN 0.668 nan 8.190 nan 0.000 0.436 134 G N 4.751 113.529 108.800 -0.037 0.000 2.417 134 G HA2 0.603 4.558 3.960 -0.008 0.000 0.320 134 G HA3 0.603 4.558 3.960 -0.008 0.000 0.320 134 G C -1.397 173.590 174.900 0.144 0.000 1.204 134 G CA -0.391 44.774 45.100 0.108 0.000 0.923 134 G HN 0.797 nan 8.290 nan 0.000 0.466 135 V N 1.928 121.895 119.914 0.088 0.000 2.444 135 V HA 0.941 5.056 4.120 -0.008 0.000 0.294 135 V C 0.639 176.747 176.094 0.022 0.000 1.022 135 V CA 0.365 62.693 62.300 0.048 0.000 0.850 135 V CB 0.987 32.827 31.823 0.027 0.000 0.992 135 V HN 1.194 nan 8.190 nan 0.000 0.426 136 G N 2.156 110.942 108.800 -0.024 0.000 2.494 136 G HA2 0.796 4.751 3.960 -0.008 0.000 0.308 136 G HA3 0.796 4.751 3.960 -0.008 0.000 0.308 136 G C -0.102 174.733 174.900 -0.109 0.000 1.263 136 G CA 0.426 45.488 45.100 -0.063 0.000 0.840 136 G HN 1.567 nan 8.290 nan 0.000 0.479 137 G N -0.037 108.684 108.800 -0.132 0.000 2.475 137 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.223 137 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.223 137 G C 0.902 175.775 174.900 -0.044 0.000 1.201 137 G CA 0.961 45.987 45.100 -0.123 0.000 0.962 137 G HN 1.566 nan 8.290 nan 0.000 0.586 138 N N 0.177 118.863 118.700 -0.023 0.000 2.364 138 N HA 0.013 4.748 4.740 -0.008 0.000 0.183 138 N C 2.315 177.862 175.510 0.061 0.000 1.022 138 N CA 1.821 54.885 53.050 0.023 0.000 0.883 138 N CB -0.193 38.304 38.487 0.017 0.000 0.965 138 N HN 0.613 nan 8.380 nan 0.000 0.438 139 I N -1.327 119.271 120.570 0.047 0.000 2.530 139 I HA -0.151 4.015 4.170 -0.008 0.000 0.257 139 I C 1.214 177.395 176.117 0.107 0.000 1.179 139 I CA 1.480 62.831 61.300 0.085 0.000 1.440 139 I CB -0.092 37.942 38.000 0.056 0.000 1.087 139 I HN 0.399 nan 8.210 nan 0.000 0.440 140 G N 0.142 108.983 108.800 0.067 0.000 2.425 140 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.177 140 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.177 140 G C -0.256 174.660 174.900 0.028 0.000 0.999 140 G CA -0.024 45.109 45.100 0.056 0.000 0.723 140 G HN 0.169 nan 8.290 nan 0.000 0.491 141 L N 2.957 124.190 121.223 0.017 0.000 2.283 141 L HA 0.676 5.011 4.340 -0.008 0.000 0.281 141 L C -2.273 174.583 176.870 -0.023 0.000 1.033 141 L CA -2.723 52.121 54.840 0.006 0.000 0.848 141 L CB 0.728 42.797 42.059 0.015 0.000 1.226 141 L HN -0.158 nan 8.230 nan 0.000 0.429 142 P HA 0.034 nan 4.420 nan 0.000 0.262 142 P C 0.363 177.607 177.300 -0.094 0.000 1.182 142 P CA 0.344 63.415 63.100 -0.048 0.000 0.761 142 P CB 0.809 32.498 31.700 -0.019 0.000 0.795 143 A N 4.388 127.090 122.820 -0.197 0.000 1.948 143 A HA -0.206 4.110 4.320 -0.008 0.000 0.220 143 A C 1.935 179.401 177.584 -0.197 0.000 1.177 143 A CA 1.631 53.420 52.037 -0.415 0.000 0.636 143 A CB -1.404 17.136 19.000 -0.767 0.000 0.815 143 A HN 0.579 nan 8.150 nan 0.000 0.449 144 L N -1.250 119.946 121.223 -0.044 0.000 2.187 144 L HA -0.181 4.154 4.340 -0.008 0.000 0.213 144 L C 2.543 179.495 176.870 0.136 0.000 1.100 144 L CA 1.190 56.081 54.840 0.086 0.000 0.765 144 L CB -0.460 41.559 42.059 -0.067 0.000 0.904 144 L HN 0.444 nan 8.230 nan 0.000 0.437 145 M N -0.845 118.803 119.600 0.080 0.000 2.630 145 M HA -0.106 4.369 4.480 -0.008 0.000 0.254 145 M C 1.804 178.183 176.300 0.131 0.000 1.092 145 M CA 1.080 56.437 55.300 0.096 0.000 1.087 145 M CB -0.061 32.576 32.600 0.061 0.000 1.453 145 M HN 0.274 nan 8.290 nan 0.000 0.509 146 L N -0.189 121.137 121.223 0.170 0.000 2.341 146 L HA 0.075 4.410 4.340 -0.008 0.000 0.214 146 L C 0.749 177.859 176.870 0.399 0.000 1.115 146 L CA -0.110 54.898 54.840 0.280 0.000 0.820 146 L CB -0.306 41.945 42.059 0.320 0.000 0.944 146 L HN 0.238 nan 8.230 nan 0.000 0.452 147 L N 1.994 123.419 121.223 0.336 0.000 2.584 147 L HA -0.022 4.313 4.340 -0.008 0.000 0.272 147 L C -0.384 176.627 176.870 0.235 0.000 1.195 147 L CA 0.611 55.615 54.840 0.274 0.000 0.920 147 L CB -0.078 42.072 42.059 0.152 0.000 1.173 147 L HN 0.062 nan 8.230 nan 0.000 0.489 148 D N 2.416 122.975 120.400 0.264 0.000 2.688 148 D HA -0.001 4.634 4.640 -0.008 0.000 0.210 148 D C 0.305 176.676 176.300 0.119 0.000 1.333 148 D CA -0.503 53.589 54.000 0.154 0.000 0.920 148 D CB 1.300 42.177 40.800 0.128 0.000 1.554 148 D HN 0.586 nan 8.370 nan 0.000 0.579 149 D N 2.289 122.734 120.400 0.074 0.000 2.350 149 D HA -0.140 4.495 4.640 -0.008 0.000 0.216 149 D C 0.565 176.878 176.300 0.022 0.000 0.968 149 D CA 0.766 54.795 54.000 0.048 0.000 0.894 149 D CB 0.298 41.117 40.800 0.032 0.000 0.909 149 D HN 0.546 nan 8.370 nan 0.000 0.520 150 E N -0.541 119.668 120.200 0.015 0.000 2.474 150 E HA 0.066 4.411 4.350 -0.008 0.000 0.194 150 E C 0.373 176.948 176.600 -0.042 0.000 1.041 150 E CA -0.355 56.040 56.400 -0.008 0.000 0.874 150 E CB 0.388 30.088 29.700 -0.000 0.000 0.914 150 E HN 0.210 nan 8.360 nan 0.000 0.498 151 C N 1.366 120.622 119.300 -0.072 0.000 2.653 151 C HA 0.031 4.486 4.460 -0.008 0.000 0.421 151 C C 1.333 176.186 174.990 -0.228 0.000 1.334 151 C CA 0.116 59.011 59.018 -0.204 0.000 1.885 151 C CB -0.025 27.465 27.740 -0.417 0.000 2.645 151 C HN 0.418 nan 8.230 nan 0.000 0.601 152 E N 1.976 122.051 120.200 -0.209 0.000 2.473 152 E HA 0.262 4.607 4.350 -0.008 0.000 0.204 152 E C -0.660 175.849 176.600 -0.151 0.000 0.994 152 E CA 0.034 56.350 56.400 -0.139 0.000 0.945 152 E CB 0.576 30.228 29.700 -0.080 0.000 0.990 152 E HN 0.550 nan 8.360 nan 0.000 0.493 153 L N 0.082 121.156 121.223 -0.247 0.000 2.592 153 L HA 0.335 4.670 4.340 -0.008 0.000 0.258 153 L C -2.104 174.619 176.870 -0.245 0.000 0.926 153 L CA -0.704 54.041 54.840 -0.159 0.000 0.885 153 L CB 1.151 43.170 42.059 -0.067 0.000 1.380 153 L HN -0.183 nan 8.230 nan 0.000 0.415 154 Y N 3.620 123.974 120.300 0.089 0.000 2.377 154 Y HA 0.739 5.284 4.550 -0.009 0.000 0.339 154 Y C -0.266 175.667 175.900 0.055 0.000 1.011 154 Y CA -0.812 57.354 58.100 0.110 0.000 1.093 154 Y CB 2.209 40.819 38.460 0.251 0.000 1.201 154 Y HN 0.307 nan 8.280 nan 0.000 0.455 155 V N 5.424 125.444 119.914 0.177 0.000 2.378 155 V HA 0.411 4.526 4.120 -0.008 0.000 0.288 155 V C -0.534 175.576 176.094 0.026 0.000 1.016 155 V CA -0.863 61.481 62.300 0.074 0.000 0.840 155 V CB 1.241 33.077 31.823 0.022 0.000 0.994 155 V HN 0.575 nan 8.190 nan 0.000 0.431 156 L N 4.054 125.273 121.223 -0.007 0.000 2.325 156 L HA 0.563 4.898 4.340 -0.008 0.000 0.281 156 L C 0.201 177.037 176.870 -0.057 0.000 1.004 156 L CA -0.383 54.411 54.840 -0.076 0.000 0.823 156 L CB 2.070 44.053 42.059 -0.127 0.000 1.236 156 L HN 0.680 nan 8.230 nan 0.000 0.415 157 E N 4.631 124.797 120.200 -0.057 0.000 2.259 157 E HA 0.449 4.794 4.350 -0.008 0.000 0.281 157 E C -1.409 175.161 176.600 -0.050 0.000 1.037 157 E CA -0.423 55.951 56.400 -0.042 0.000 0.854 157 E CB 0.893 30.580 29.700 -0.021 0.000 1.051 157 E HN 0.485 nan 8.360 nan 0.000 0.409 158 L N 3.791 124.985 121.223 -0.049 0.000 2.365 158 L HA 0.344 4.679 4.340 -0.008 0.000 0.273 158 L C 0.092 176.933 176.870 -0.049 0.000 1.000 158 L CA -0.893 53.917 54.840 -0.049 0.000 0.819 158 L CB 1.979 44.005 42.059 -0.055 0.000 1.284 158 L HN 0.594 nan 8.230 nan 0.000 0.418 159 S N -0.146 115.528 115.700 -0.043 0.000 2.672 159 S HA 0.203 4.668 4.470 -0.008 0.000 0.276 159 S C 1.176 175.732 174.600 -0.073 0.000 1.207 159 S CA -0.080 58.071 58.200 -0.083 0.000 1.002 159 S CB 1.670 64.788 63.200 -0.137 0.000 0.998 159 S HN 0.740 nan 8.310 nan 0.000 0.542 160 S N 1.026 116.661 115.700 -0.108 0.000 2.383 160 S HA -0.156 4.309 4.470 -0.008 0.000 0.229 160 S C 1.464 176.167 174.600 0.173 0.000 1.030 160 S CA 1.038 59.237 58.200 -0.001 0.000 1.002 160 S CB -1.055 62.192 63.200 0.080 0.000 0.829 160 S HN 0.650 nan 8.310 nan 0.000 0.467 161 F N 2.333 122.338 119.950 0.092 0.000 2.102 161 F HA -0.001 4.522 4.527 -0.007 0.000 0.298 161 F C 2.899 178.714 175.800 0.025 0.000 1.105 161 F CA 0.873 58.898 58.000 0.043 0.000 1.239 161 F CB -1.429 37.545 39.000 -0.044 0.000 0.991 161 F HN 0.296 nan 8.300 nan 0.000 0.474 162 Q N -0.030 119.885 119.800 0.192 0.000 2.084 162 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 162 Q C 2.363 178.405 176.000 0.070 0.000 0.978 162 Q CA 1.270 57.130 55.803 0.096 0.000 0.844 162 Q CB -0.430 28.333 28.738 0.042 0.000 0.898 162 Q HN 0.403 nan 8.270 nan 0.000 0.426 163 L N 0.722 121.980 121.223 0.058 0.000 2.083 163 L HA -0.215 4.120 4.340 -0.008 0.000 0.209 163 L C 2.128 179.034 176.870 0.060 0.000 1.083 163 L CA 1.170 56.030 54.840 0.033 0.000 0.752 163 L CB -0.341 41.712 42.059 -0.011 0.000 0.899 163 L HN 0.258 nan 8.230 nan 0.000 0.433 164 E N -0.535 119.732 120.200 0.111 0.000 2.160 164 E HA -0.214 4.131 4.350 -0.008 0.000 0.195 164 E C 1.626 178.273 176.600 0.079 0.000 0.991 164 E CA 1.785 58.255 56.400 0.117 0.000 0.810 164 E CB -0.093 29.712 29.700 0.174 0.000 0.742 164 E HN 0.574 nan 8.360 nan 0.000 0.466 165 T N -2.031 112.566 114.554 0.070 0.000 3.145 165 T HA 0.124 4.469 4.350 -0.008 0.000 0.255 165 T C 0.319 175.046 174.700 0.045 0.000 1.039 165 T CA -0.379 61.752 62.100 0.052 0.000 0.928 165 T CB 0.504 69.398 68.868 0.045 0.000 1.029 165 T HN -0.207 nan 8.240 nan 0.000 0.554 166 T N 1.919 116.499 114.554 0.043 0.000 2.779 166 T HA 0.518 4.863 4.350 -0.008 0.000 0.280 166 T C 0.832 175.554 174.700 0.036 0.000 0.987 166 T CA -0.525 61.598 62.100 0.038 0.000 0.966 166 T CB 1.749 70.636 68.868 0.032 0.000 0.933 166 T HN 0.333 nan 8.240 nan 0.000 0.442 167 S N 0.654 116.377 115.700 0.039 0.000 2.628 167 S HA 0.124 4.589 4.470 -0.008 0.000 0.246 167 S C 1.241 175.863 174.600 0.036 0.000 1.062 167 S CA -0.416 57.806 58.200 0.036 0.000 1.028 167 S CB 0.331 63.554 63.200 0.038 0.000 0.985 167 S HN 0.388 nan 8.310 nan 0.000 0.551 168 S N 1.718 117.441 115.700 0.039 0.000 2.575 168 S HA 0.410 4.875 4.470 -0.008 0.000 0.237 168 S C -0.140 174.483 174.600 0.038 0.000 0.975 168 S CA -0.485 57.736 58.200 0.036 0.000 0.960 168 S CB 0.015 63.235 63.200 0.034 0.000 0.822 168 S HN 0.505 nan 8.310 nan 0.000 0.472 169 L N 3.149 124.398 121.223 0.043 0.000 2.361 169 L HA 0.285 4.620 4.340 -0.008 0.000 0.278 169 L C -0.168 176.731 176.870 0.049 0.000 1.113 169 L CA 0.751 55.622 54.840 0.051 0.000 0.849 169 L CB 0.355 42.443 42.059 0.047 0.000 1.155 169 L HN 0.092 nan 8.230 nan 0.000 0.452 170 Q N 5.793 125.625 119.800 0.053 0.000 2.907 170 Q HA 0.481 4.817 4.340 -0.008 0.000 0.262 170 Q C -0.379 175.658 176.000 0.063 0.000 0.997 170 Q CA -0.579 55.255 55.803 0.053 0.000 0.797 170 Q CB 1.258 30.022 28.738 0.043 0.000 1.228 170 Q HN 0.864 nan 8.270 nan 0.000 0.466 171 A N 0.876 123.738 122.820 0.070 0.000 2.462 171 A HA 0.106 4.421 4.320 -0.008 0.000 0.243 171 A C 1.188 178.814 177.584 0.070 0.000 1.076 171 A CA -0.204 51.879 52.037 0.077 0.000 0.773 171 A CB 0.744 19.790 19.000 0.077 0.000 1.010 171 A HN 0.537 nan 8.150 nan 0.000 0.493 172 V N 1.569 121.524 119.914 0.069 0.000 2.515 172 V HA 0.242 4.357 4.120 -0.008 0.000 0.250 172 V C 1.029 177.155 176.094 0.053 0.000 1.058 172 V CA 2.351 64.684 62.300 0.056 0.000 1.064 172 V CB -0.429 31.425 31.823 0.051 0.000 0.675 172 V HN 1.412 nan 8.190 nan 0.000 0.461 173 A N -1.084 121.770 122.820 0.058 0.000 2.488 173 A HA 0.864 5.179 4.320 -0.008 0.000 0.295 173 A C -0.749 176.879 177.584 0.072 0.000 1.045 173 A CA 0.099 52.171 52.037 0.057 0.000 0.703 173 A CB 1.581 20.600 19.000 0.031 0.000 1.271 173 A HN 1.005 nan 8.150 nan 0.000 0.400 174 A N 0.879 123.768 122.820 0.116 0.000 2.475 174 A HA 0.951 5.266 4.320 -0.008 0.000 0.301 174 A C -0.418 177.302 177.584 0.225 0.000 1.059 174 A CA -0.190 51.931 52.037 0.139 0.000 0.710 174 A CB 1.803 20.902 19.000 0.164 0.000 1.288 174 A HN 1.628 nan 8.150 nan 0.000 0.408 175 T N 1.317 115.955 114.554 0.141 0.000 2.909 175 T HA 0.630 4.975 4.350 -0.008 0.000 0.299 175 T C -1.211 173.516 174.700 0.044 0.000 1.073 175 T CA -0.358 61.865 62.100 0.206 0.000 0.999 175 T CB 0.508 69.468 68.868 0.153 0.000 1.098 175 T HN 0.485 nan 8.240 nan 0.000 0.477 176 I N 6.067 126.687 120.570 0.083 0.000 2.330 176 I HA 0.278 4.443 4.170 -0.008 0.000 0.289 176 I C 1.243 177.437 176.117 0.128 0.000 1.001 176 I CA -0.585 60.709 61.300 -0.009 0.000 1.193 176 I CB 1.538 39.476 38.000 -0.105 0.000 1.345 176 I HN 0.622 nan 8.210 nan 0.000 0.461 177 L N 5.594 126.890 121.223 0.121 0.000 2.109 177 L HA -0.062 4.273 4.340 -0.008 0.000 0.207 177 L C 0.109 177.106 176.870 0.211 0.000 1.086 177 L CA 0.980 55.969 54.840 0.250 0.000 0.760 177 L CB -0.455 41.694 42.059 0.149 0.000 0.910 177 L HN 0.833 nan 8.230 nan 0.000 0.437 178 N N -3.292 115.461 118.700 0.088 0.000 3.265 178 N HA 0.348 5.083 4.740 -0.008 0.000 0.235 178 N C -1.378 174.131 175.510 -0.002 0.000 1.343 178 N CA -0.742 52.337 53.050 0.048 0.000 0.904 178 N CB 1.585 40.113 38.487 0.069 0.000 1.492 178 N HN -0.302 nan 8.380 nan 0.000 0.504 179 V N 0.143 120.051 119.914 -0.011 0.000 2.419 179 V HA 0.782 4.897 4.120 -0.008 0.000 0.287 179 V C -0.472 175.652 176.094 0.051 0.000 1.017 179 V CA -0.236 62.046 62.300 -0.029 0.000 0.844 179 V CB 0.781 32.538 31.823 -0.109 0.000 1.011 179 V HN 1.035 nan 8.190 nan 0.000 0.429 180 T N 0.192 114.819 114.554 0.123 0.000 2.906 180 T HA 0.583 4.928 4.350 -0.008 0.000 0.295 180 T C -0.361 174.427 174.700 0.146 0.000 1.075 180 T CA -0.763 61.399 62.100 0.104 0.000 1.005 180 T CB 2.050 70.946 68.868 0.045 0.000 1.136 180 T HN 0.632 nan 8.240 nan 0.000 0.498 181 E N 0.921 121.147 120.200 0.044 0.000 2.694 181 E HA 0.111 4.456 4.350 -0.008 0.000 0.250 181 E C -0.855 175.626 176.600 -0.198 0.000 0.963 181 E CA 0.514 56.879 56.400 -0.059 0.000 0.949 181 E CB 0.207 29.856 29.700 -0.085 0.000 0.911 181 E HN 0.630 nan 8.360 nan 0.000 0.500 182 D N 1.662 121.781 120.400 -0.467 0.000 2.623 182 D HA 0.175 4.810 4.640 -0.008 0.000 0.241 182 D C -0.926 175.003 176.300 -0.618 0.000 1.241 182 D CA -0.262 53.389 54.000 -0.582 0.000 0.788 182 D CB 0.702 41.159 40.800 -0.573 0.000 1.413 182 D HN 0.623 nan 8.370 nan 0.000 0.429 183 H N 1.757 120.697 119.070 -0.216 0.000 2.861 183 H HA -0.149 4.402 4.556 -0.009 0.000 0.289 183 H C 1.342 176.705 175.328 0.058 0.000 1.176 183 H CA 0.775 56.814 56.048 -0.014 0.000 1.146 183 H CB -1.005 28.803 29.762 0.076 0.000 1.330 183 H HN 0.434 nan 8.280 nan 0.000 0.379 184 M N 0.535 120.152 119.600 0.028 0.000 2.279 184 M HA -0.100 4.376 4.480 -0.008 0.000 0.264 184 M C 2.073 178.404 176.300 0.050 0.000 1.062 184 M CA 1.812 57.144 55.300 0.054 0.000 1.099 184 M CB -0.570 32.008 32.600 -0.037 0.000 1.394 184 M HN 0.362 nan 8.290 nan 0.000 0.426 185 D N -0.407 120.013 120.400 0.033 0.000 2.309 185 D HA -0.195 4.440 4.640 -0.008 0.000 0.212 185 D C 1.634 177.916 176.300 -0.031 0.000 0.968 185 D CA 0.981 54.984 54.000 0.006 0.000 0.882 185 D CB -0.375 40.435 40.800 0.018 0.000 0.918 185 D HN 0.268 nan 8.370 nan 0.000 0.503 186 R N -1.055 119.415 120.500 -0.050 0.000 2.365 186 R HA 0.093 4.428 4.340 -0.008 0.000 0.223 186 R C -0.254 175.767 176.300 -0.464 0.000 0.899 186 R CA -0.067 55.866 56.100 -0.278 0.000 1.059 186 R CB 0.373 30.455 30.300 -0.363 0.000 1.086 186 R HN 0.227 nan 8.270 nan 0.000 0.522 187 Y N 0.982 121.359 120.300 0.127 0.000 2.662 187 Y HA 0.298 4.845 4.550 -0.006 0.000 0.358 187 Y C -1.671 174.286 175.900 0.095 0.000 1.041 187 Y CA -2.657 55.538 58.100 0.157 0.000 1.184 187 Y CB 1.455 40.027 38.460 0.187 0.000 1.114 187 Y HN -0.072 nan 8.280 nan 0.000 0.650 188 P HA -0.062 nan 4.420 nan 0.000 0.237 188 P C 0.411 177.553 177.300 -0.262 0.000 1.178 188 P CA 1.043 64.093 63.100 -0.084 0.000 0.766 188 P CB 0.044 31.631 31.700 -0.187 0.000 0.876 189 F N 0.144 120.169 119.950 0.125 0.000 2.668 189 F HA 0.412 4.934 4.527 -0.008 0.000 0.297 189 F C 1.804 177.663 175.800 0.098 0.000 1.124 189 F CA 0.446 58.504 58.000 0.097 0.000 1.353 189 F CB -0.398 38.658 39.000 0.092 0.000 0.992 189 F HN 0.027 nan 8.300 nan 0.000 0.524 190 G N 0.622 109.547 108.800 0.207 0.000 2.598 190 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.244 190 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.244 190 G C 0.626 175.616 174.900 0.151 0.000 1.302 190 G CA -0.041 45.144 45.100 0.143 0.000 0.903 190 G HN 0.260 nan 8.290 nan 0.000 0.575 191 L N -0.043 121.245 121.223 0.109 0.000 2.042 191 L HA -0.058 4.277 4.340 -0.008 0.000 0.210 191 L C 2.986 179.916 176.870 0.099 0.000 1.076 191 L CA 3.163 58.079 54.840 0.127 0.000 0.749 191 L CB -0.470 41.643 42.059 0.091 0.000 0.893 191 L HN 0.628 nan 8.230 nan 0.000 0.432 192 Q N -0.789 119.054 119.800 0.072 0.000 2.224 192 Q HA -0.236 4.099 4.340 -0.008 0.000 0.203 192 Q C 2.109 178.119 176.000 0.017 0.000 0.970 192 Q CA 1.480 57.303 55.803 0.034 0.000 0.865 192 Q CB -0.313 28.449 28.738 0.041 0.000 0.922 192 Q HN 0.708 nan 8.270 nan 0.000 0.445 193 Q N -0.404 119.438 119.800 0.070 0.000 2.079 193 Q HA -0.185 4.150 4.340 -0.008 0.000 0.200 193 Q C 1.904 177.814 176.000 -0.149 0.000 0.974 193 Q CA 1.017 56.858 55.803 0.064 0.000 0.840 193 Q CB -0.102 28.799 28.738 0.271 0.000 0.898 193 Q HN 0.348 nan 8.270 nan 0.000 0.430 194 Y N 1.372 121.368 120.300 -0.507 0.000 2.128 194 Y HA -0.245 4.301 4.550 -0.006 0.000 0.284 194 Y C 2.338 177.987 175.900 -0.418 0.000 1.154 194 Y CA 2.129 59.694 58.100 -0.892 0.000 1.149 194 Y CB -0.433 37.668 38.460 -0.599 0.000 0.976 194 Y HN 0.032 nan 8.280 nan 0.000 0.505 195 R N 0.383 120.668 120.500 -0.359 0.000 2.091 195 R HA -0.185 4.151 4.340 -0.008 0.000 0.238 195 R C 2.324 178.478 176.300 -0.245 0.000 1.136 195 R CA 1.457 57.347 56.100 -0.350 0.000 0.959 195 R CB -0.640 29.555 30.300 -0.177 0.000 0.856 195 R HN 0.459 nan 8.270 nan 0.000 0.437 196 A N 1.204 123.931 122.820 -0.155 0.000 1.940 196 A HA 0.000 4.315 4.320 -0.008 0.000 0.219 196 A C 1.413 178.940 177.584 -0.096 0.000 1.176 196 A CA 1.335 53.316 52.037 -0.092 0.000 0.631 196 A CB -0.720 18.254 19.000 -0.044 0.000 0.814 196 A HN 0.581 nan 8.150 nan 0.000 0.446 200 R N 0.737 121.173 120.500 -0.107 0.000 2.200 200 R HA -0.060 4.275 4.340 -0.008 0.000 0.234 200 R C 2.013 178.269 176.300 -0.073 0.000 1.127 200 R CA 1.591 57.658 56.100 -0.055 0.000 0.989 200 R CB -0.155 30.126 30.300 -0.031 0.000 0.869 200 R HN 0.362 nan 8.270 nan 0.000 0.459 201 I N 0.136 120.595 120.570 -0.185 0.000 2.454 201 I HA -0.269 3.896 4.170 -0.008 0.000 0.254 201 I C 1.043 177.111 176.117 -0.081 0.000 1.156 201 I CA 1.202 62.393 61.300 -0.181 0.000 1.433 201 I CB 0.128 37.952 38.000 -0.292 0.000 1.082 201 I HN 0.133 nan 8.210 nan 0.000 0.432 202 Y N 1.065 121.363 120.300 -0.004 0.000 2.544 202 Y HA 0.103 4.653 4.550 -0.001 0.000 0.286 202 Y C 0.848 176.751 175.900 0.005 0.000 1.141 202 Y CA -0.341 57.759 58.100 0.001 0.000 1.299 202 Y CB -0.638 37.819 38.460 -0.004 0.000 1.030 202 Y HN 0.147 nan 8.280 nan 0.000 0.543 203 E N 1.915 122.199 120.200 0.139 0.000 2.415 203 E HA -0.052 4.293 4.350 -0.008 0.000 0.260 203 E C 0.207 176.852 176.600 0.075 0.000 1.016 203 E CA 0.113 56.567 56.400 0.089 0.000 0.924 203 E CB -0.002 29.731 29.700 0.056 0.000 0.961 203 E HN 0.278 nan 8.360 nan 0.000 0.459 204 N N 0.267 119.005 118.700 0.064 0.000 2.753 204 N HA -0.219 4.516 4.740 -0.008 0.000 0.251 204 N C -0.562 174.984 175.510 0.060 0.000 1.097 204 N CA 1.042 54.123 53.050 0.052 0.000 0.786 204 N CB -1.257 37.256 38.487 0.043 0.000 1.137 204 N HN 0.538 nan 8.380 nan 0.000 0.566 205 A N 0.693 123.562 122.820 0.082 0.000 2.440 205 A HA 0.203 4.519 4.320 -0.008 0.000 0.251 205 A C 1.404 179.023 177.584 0.059 0.000 1.089 205 A CA 0.160 52.249 52.037 0.087 0.000 0.779 205 A CB 0.713 19.799 19.000 0.143 0.000 1.022 205 A HN 0.275 nan 8.150 nan 0.000 0.492 206 K N 1.349 121.780 120.400 0.051 0.000 2.057 206 K HA 0.023 4.338 4.320 -0.008 0.000 0.206 206 K C -0.100 176.517 176.600 0.028 0.000 1.050 206 K CA 1.374 57.683 56.287 0.036 0.000 0.935 206 K CB -0.016 32.505 32.500 0.036 0.000 0.715 206 K HN 0.514 nan 8.250 nan 0.000 0.439 207 V N 1.387 121.323 119.914 0.035 0.000 2.638 207 V HA 0.206 4.321 4.120 -0.008 0.000 0.306 207 V C -0.614 175.498 176.094 0.030 0.000 1.052 207 V CA -1.171 61.143 62.300 0.023 0.000 0.885 207 V CB 1.410 33.251 31.823 0.030 0.000 0.999 207 V HN 0.362 nan 8.190 nan 0.000 0.424 208 c N 3.356 121.939 118.600 -0.029 0.000 2.329 208 c HA 0.851 5.416 4.570 -0.008 0.000 0.329 208 c C -0.062 174.004 174.090 -0.039 0.000 1.275 208 c CA -1.020 55.259 56.329 -0.084 0.000 1.726 208 c CB 0.293 42.497 42.510 -0.509 0.000 2.291 208 c HN 0.543 nan 8.230 nan 0.000 0.514 209 V N 4.688 124.654 119.914 0.087 0.000 2.328 209 V HA 0.580 4.695 4.120 -0.008 0.000 0.278 209 V C 0.385 176.607 176.094 0.213 0.000 1.021 209 V CA -0.086 62.292 62.300 0.129 0.000 0.838 209 V CB 1.046 32.936 31.823 0.111 0.000 0.999 209 V HN 0.964 nan 8.190 nan 0.000 0.447 210 V N 2.277 122.254 119.914 0.104 0.000 2.881 210 V HA 0.686 4.801 4.120 -0.008 0.000 0.316 210 V C -0.145 175.773 176.094 -0.294 0.000 1.070 210 V CA -0.952 61.356 62.300 0.013 0.000 0.976 210 V CB 2.166 33.944 31.823 -0.074 0.000 1.038 210 V HN 0.676 nan 8.190 nan 0.000 0.446 211 N N 1.974 120.401 118.700 -0.455 0.000 2.420 211 N HA 0.439 5.174 4.740 -0.008 0.000 0.249 211 N C 0.874 176.121 175.510 -0.439 0.000 1.033 211 N CA 0.290 52.801 53.050 -0.899 0.000 0.944 211 N CB 1.516 39.661 38.487 -0.570 0.000 1.113 211 N HN 1.006 nan 8.380 nan 0.000 0.502 212 A N 3.249 125.833 122.820 -0.394 0.000 2.070 212 A HA -0.105 4.210 4.320 -0.008 0.000 0.220 212 A C 1.089 178.599 177.584 -0.123 0.000 1.159 212 A CA 1.192 53.122 52.037 -0.178 0.000 0.656 212 A CB 0.013 18.951 19.000 -0.103 0.000 0.800 212 A HN 0.695 nan 8.150 nan 0.000 0.453 213 D N -0.600 119.716 120.400 -0.139 0.000 2.339 213 D HA 0.068 4.703 4.640 -0.008 0.000 0.217 213 D C -0.451 175.816 176.300 -0.055 0.000 1.050 213 D CA 0.366 54.327 54.000 -0.065 0.000 0.856 213 D CB 0.378 41.164 40.800 -0.024 0.000 0.922 213 D HN 0.340 nan 8.370 nan 0.000 0.518 214 D N 0.010 120.360 120.400 -0.084 0.000 2.330 214 D HA 0.280 4.915 4.640 -0.008 0.000 0.249 214 D C 0.877 177.148 176.300 -0.049 0.000 1.306 214 D CA -0.562 53.407 54.000 -0.051 0.000 0.956 214 D CB 1.098 41.874 40.800 -0.040 0.000 1.261 214 D HN -0.120 nan 8.370 nan 0.000 0.544 215 A N 3.652 126.452 122.820 -0.034 0.000 2.024 215 A HA -0.122 4.193 4.320 -0.008 0.000 0.220 215 A C 2.069 179.642 177.584 -0.017 0.000 1.164 215 A CA 0.935 52.956 52.037 -0.027 0.000 0.643 215 A CB -0.339 18.650 19.000 -0.019 0.000 0.806 215 A HN 0.682 nan 8.150 nan 0.000 0.451 216 L N -0.014 121.199 121.223 -0.016 0.000 2.376 216 L HA -0.094 4.241 4.340 -0.008 0.000 0.219 216 L C 2.592 179.457 176.870 -0.007 0.000 1.133 216 L CA 1.473 56.303 54.840 -0.017 0.000 0.816 216 L CB -0.741 41.301 42.059 -0.027 0.000 0.933 216 L HN 0.652 nan 8.230 nan 0.000 0.449 217 T N -3.608 110.949 114.554 0.006 0.000 3.113 217 T HA 0.077 4.423 4.350 -0.008 0.000 0.256 217 T C 0.907 175.699 174.700 0.153 0.000 1.131 217 T CA 0.019 62.159 62.100 0.067 0.000 1.074 217 T CB 0.010 68.907 68.868 0.049 0.000 0.944 217 T HN -0.048 nan 8.240 nan 0.000 0.516 218 M N 2.075 121.714 119.600 0.064 0.000 2.274 218 M HA 0.425 4.900 4.480 -0.008 0.000 0.344 218 M C -2.568 173.773 176.300 0.068 0.000 1.161 218 M CA -2.711 52.604 55.300 0.025 0.000 1.126 218 M CB 0.476 33.061 32.600 -0.025 0.000 1.522 218 M HN -0.135 nan 8.290 nan 0.000 0.461 219 P HA 0.094 nan 4.420 nan 0.000 0.267 219 P C 0.799 178.114 177.300 0.024 0.000 1.201 219 P CA 0.150 63.285 63.100 0.058 0.000 0.775 219 P CB 0.620 32.307 31.700 -0.020 0.000 0.854 220 I N 1.437 122.024 120.570 0.030 0.000 2.394 220 I HA -0.181 3.984 4.170 -0.008 0.000 0.251 220 I C 1.999 178.118 176.117 0.003 0.000 1.136 220 I CA 1.251 62.559 61.300 0.012 0.000 1.425 220 I CB -0.208 37.799 38.000 0.011 0.000 1.079 220 I HN 0.309 nan 8.210 nan 0.000 0.425 221 R N 1.181 121.682 120.500 0.002 0.000 2.346 221 R HA 0.119 4.454 4.340 -0.008 0.000 0.199 221 R C 0.792 177.083 176.300 -0.015 0.000 1.015 221 R CA 0.479 56.575 56.100 -0.006 0.000 1.058 221 R CB -0.448 29.849 30.300 -0.004 0.000 0.921 221 R HN 0.477 nan 8.270 nan 0.000 0.475 222 G N 0.108 108.897 108.800 -0.019 0.000 2.796 222 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.571 222 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.571 222 G C -0.460 174.410 174.900 -0.050 0.000 1.370 222 G CA -0.654 44.428 45.100 -0.030 0.000 0.856 222 G HN 0.369 nan 8.290 nan 0.000 0.538 223 A N 0.540 123.325 122.820 -0.058 0.000 2.511 223 A HA 0.538 4.853 4.320 -0.008 0.000 0.242 223 A C 0.682 178.229 177.584 -0.061 0.000 1.069 223 A CA 1.447 53.438 52.037 -0.077 0.000 0.763 223 A CB -0.007 18.953 19.000 -0.066 0.000 1.001 223 A HN 1.729 nan 8.150 nan 0.000 0.498 224 D N 0.367 120.724 120.400 -0.072 0.000 2.666 224 D HA 0.299 4.934 4.640 -0.008 0.000 0.252 224 D C 0.462 176.737 176.300 -0.042 0.000 1.143 224 D CA -0.440 53.531 54.000 -0.050 0.000 1.096 224 D CB 0.130 40.902 40.800 -0.047 0.000 1.260 224 D HN 0.462 nan 8.370 nan 0.000 0.633 225 E N -0.947 119.236 120.200 -0.028 0.000 2.409 225 E HA -0.059 4.287 4.350 -0.008 0.000 0.198 225 E C 1.381 177.971 176.600 -0.017 0.000 1.024 225 E CA 0.424 56.814 56.400 -0.018 0.000 0.861 225 E CB -0.044 29.650 29.700 -0.010 0.000 0.788 225 E HN 0.307 nan 8.360 nan 0.000 0.521 226 R N -0.174 120.307 120.500 -0.032 0.000 2.297 226 R HA 0.117 4.452 4.340 -0.008 0.000 0.197 226 R C 0.355 176.630 176.300 -0.042 0.000 0.943 226 R CA -0.004 56.078 56.100 -0.031 0.000 1.038 226 R CB 0.287 30.562 30.300 -0.041 0.000 0.957 226 R HN -0.022 nan 8.270 nan 0.000 0.484 227 c N 2.198 120.766 118.600 -0.052 0.000 2.184 227 c HA 0.341 4.906 4.570 -0.008 0.000 0.328 227 c C 0.278 174.357 174.090 -0.019 0.000 1.081 227 c CA -0.944 55.340 56.329 -0.074 0.000 1.533 227 c CB -0.069 42.371 42.510 -0.118 0.000 1.905 227 c HN 0.065 nan 8.230 nan 0.000 0.439 228 V N 4.581 124.506 119.914 0.018 0.000 2.583 228 V HA 0.456 4.571 4.120 -0.008 0.000 0.287 228 V C 0.534 176.690 176.094 0.103 0.000 1.051 228 V CA 0.123 62.479 62.300 0.093 0.000 1.010 228 V CB 1.597 33.498 31.823 0.130 0.000 0.988 228 V HN 0.900 nan 8.190 nan 0.000 0.478 229 S N 4.779 120.568 115.700 0.148 0.000 2.537 229 S HA 0.876 5.341 4.470 -0.008 0.000 0.301 229 S C -0.833 173.921 174.600 0.257 0.000 1.092 229 S CA -0.700 57.563 58.200 0.106 0.000 1.048 229 S CB 1.775 64.989 63.200 0.022 0.000 1.053 229 S HN 0.671 nan 8.310 nan 0.000 0.501 230 F N -0.664 119.350 119.950 0.106 0.000 2.579 230 F HA 1.026 5.550 4.527 -0.004 0.000 0.324 230 F C 0.125 176.002 175.800 0.129 0.000 1.058 230 F CA -0.431 57.656 58.000 0.145 0.000 0.944 230 F CB 1.395 40.436 39.000 0.068 0.000 1.245 230 F HN 1.029 nan 8.300 nan 0.000 0.477 231 G N 0.758 109.731 108.800 0.290 0.000 2.428 231 G HA2 0.396 4.351 3.960 -0.008 0.000 0.304 231 G HA3 0.396 4.351 3.960 -0.008 0.000 0.304 231 G C -0.954 174.100 174.900 0.257 0.000 1.303 231 G CA -0.212 44.984 45.100 0.161 0.000 0.825 231 G HN 0.722 nan 8.290 nan 0.000 0.484 232 V N 0.438 120.471 119.914 0.199 0.000 2.283 232 V HA 0.034 4.149 4.120 -0.008 0.000 0.239 232 V C 2.035 178.248 176.094 0.198 0.000 1.035 232 V CA 1.627 64.067 62.300 0.233 0.000 1.018 232 V CB -0.286 31.679 31.823 0.237 0.000 0.658 232 V HN 0.629 nan 8.190 nan 0.000 0.459 233 N N 0.097 118.874 118.700 0.129 0.000 2.282 233 N HA 0.222 4.957 4.740 -0.008 0.000 0.185 233 N C 0.297 175.771 175.510 -0.060 0.000 1.099 233 N CA 0.329 53.413 53.050 0.056 0.000 0.878 233 N CB 0.699 39.222 38.487 0.060 0.000 0.993 233 N HN 0.585 nan 8.380 nan 0.000 0.481 234 M N -2.415 117.171 119.600 -0.023 0.000 2.664 234 M HA 0.710 5.185 4.480 -0.008 0.000 0.279 234 M C -0.471 175.851 176.300 0.036 0.000 1.275 234 M CA -0.735 54.520 55.300 -0.075 0.000 0.829 234 M CB 2.704 35.273 32.600 -0.052 0.000 1.727 234 M HN -0.072 nan 8.290 nan 0.000 0.459 235 G N 0.659 109.491 108.800 0.053 0.000 2.428 235 G HA2 -0.038 3.917 3.960 -0.008 0.000 0.681 235 G HA3 -0.038 3.917 3.960 -0.008 0.000 0.681 235 G C -0.758 174.306 174.900 0.274 0.000 1.340 235 G CA -0.238 44.955 45.100 0.155 0.000 0.915 235 G HN 0.839 nan 8.290 nan 0.000 0.645 236 D N -0.631 119.917 120.400 0.247 0.000 2.123 236 D HA -0.055 4.580 4.640 -0.008 0.000 0.196 236 D C 0.443 176.811 176.300 0.113 0.000 0.992 236 D CA 1.800 55.919 54.000 0.199 0.000 0.833 236 D CB 0.012 40.952 40.800 0.232 0.000 0.954 236 D HN 0.349 nan 8.370 nan 0.000 0.455 237 Y N 0.686 121.078 120.300 0.153 0.000 2.331 237 Y HA 0.289 4.829 4.550 -0.016 0.000 0.338 237 Y C 0.856 176.846 175.900 0.150 0.000 0.976 237 Y CA -0.702 57.443 58.100 0.076 0.000 1.137 237 Y CB 0.941 39.468 38.460 0.112 0.000 1.172 237 Y HN 0.024 nan 8.280 nan 0.000 0.478 238 H N 1.369 120.551 119.070 0.187 0.000 2.933 238 H HA 0.654 5.208 4.556 -0.004 0.000 0.310 238 H C -1.763 173.614 175.328 0.081 0.000 1.351 238 H CA -1.226 54.907 56.048 0.142 0.000 1.137 238 H CB 1.090 30.905 29.762 0.088 0.000 1.853 238 H HN 0.537 nan 8.280 nan 0.000 0.539 239 L N 0.621 121.967 121.223 0.206 0.000 2.334 239 L HA 0.391 4.726 4.340 -0.008 0.000 0.272 239 L C 0.256 177.108 176.870 -0.030 0.000 1.020 239 L CA -0.729 54.104 54.840 -0.011 0.000 0.812 239 L CB 1.562 43.521 42.059 -0.167 0.000 1.264 239 L HN 0.607 nan 8.230 nan 0.000 0.439 240 N N 0.440 119.073 118.700 -0.112 0.000 2.483 240 N HA 0.248 4.983 4.740 -0.008 0.000 0.267 240 N C -1.265 174.201 175.510 -0.074 0.000 0.998 240 N CA -0.617 52.418 53.050 -0.025 0.000 0.918 240 N CB 0.673 39.189 38.487 0.048 0.000 1.215 240 N HN 0.608 nan 8.380 nan 0.000 0.500 241 H N 3.321 122.474 119.070 0.138 0.000 2.661 241 H HA 0.186 4.738 4.556 -0.007 0.000 0.290 241 H C -0.548 174.840 175.328 0.100 0.000 1.082 241 H CA -0.225 55.895 56.048 0.118 0.000 1.234 241 H CB 0.940 30.761 29.762 0.099 0.000 1.387 241 H HN 0.593 nan 8.280 nan 0.000 0.476 242 Q N 1.759 121.690 119.800 0.217 0.000 2.271 242 Q HA 0.231 4.566 4.340 -0.008 0.000 0.268 242 Q C -0.578 175.503 176.000 0.135 0.000 1.021 242 Q CA -1.101 54.791 55.803 0.149 0.000 0.802 242 Q CB 2.639 31.443 28.738 0.110 0.000 1.282 242 Q HN 0.620 nan 8.270 nan 0.000 0.431 243 Q N 0.698 120.557 119.800 0.098 0.000 2.478 243 Q HA -0.266 4.070 4.340 -0.008 0.000 0.286 243 Q C 0.309 176.352 176.000 0.071 0.000 1.299 243 Q CA 1.234 57.082 55.803 0.076 0.000 0.826 243 Q CB -2.673 26.108 28.738 0.072 0.000 1.199 243 Q HN 1.808 nan 8.270 nan 0.000 0.451 244 G N -0.561 108.282 108.800 0.071 0.000 2.166 244 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.260 244 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.260 244 G C -0.148 174.786 174.900 0.056 0.000 0.986 244 G CA 0.775 45.909 45.100 0.056 0.000 0.683 244 G HN 0.796 nan 8.290 nan 0.000 0.527 245 E N -0.182 120.069 120.200 0.084 0.000 2.212 245 E HA 0.680 5.025 4.350 -0.008 0.000 0.268 245 E C -0.604 176.049 176.600 0.087 0.000 0.902 245 E CA -0.518 55.909 56.400 0.045 0.000 0.779 245 E CB 1.389 31.143 29.700 0.090 0.000 1.172 245 E HN 0.080 nan 8.360 nan 0.000 0.409 246 T N 2.993 117.502 114.554 -0.074 0.000 2.848 246 T HA 0.433 4.778 4.350 -0.008 0.000 0.285 246 T C -1.455 173.070 174.700 -0.291 0.000 0.995 246 T CA -0.532 61.516 62.100 -0.087 0.000 0.970 246 T CB 0.452 69.248 68.868 -0.120 0.000 0.976 246 T HN 0.344 nan 8.240 nan 0.000 0.441 247 W N 2.259 123.438 121.300 -0.201 0.000 2.736 247 W HA 0.638 5.293 4.660 -0.009 0.000 0.335 247 W C -0.692 175.714 176.519 -0.189 0.000 1.059 247 W CA -1.035 56.203 57.345 -0.179 0.000 1.226 247 W CB 1.006 30.392 29.460 -0.124 0.000 1.416 247 W HN 0.388 nan 8.180 nan 0.000 0.505 248 L N 4.071 125.338 121.223 0.074 0.000 2.331 248 L HA 0.541 4.876 4.340 -0.008 0.000 0.278 248 L C 0.430 177.316 176.870 0.027 0.000 1.106 248 L CA -0.470 54.390 54.840 0.033 0.000 0.824 248 L CB 0.220 42.295 42.059 0.026 0.000 1.142 248 L HN 0.380 nan 8.230 nan 0.000 0.443 249 R N 2.609 123.030 120.500 -0.131 0.000 2.807 249 R HA 0.759 5.095 4.340 -0.008 0.000 0.276 249 R C -1.423 174.626 176.300 -0.418 0.000 0.979 249 R CA -0.950 54.980 56.100 -0.284 0.000 0.928 249 R CB 2.766 32.811 30.300 -0.424 0.000 1.191 249 R HN 0.308 nan 8.270 nan 0.000 0.471 250 V N 2.436 122.124 119.914 -0.377 0.000 2.482 250 V HA 0.214 4.329 4.120 -0.008 0.000 0.295 250 V C -0.116 175.787 176.094 -0.318 0.000 1.026 250 V CA -1.056 60.945 62.300 -0.498 0.000 0.856 250 V CB 1.361 32.837 31.823 -0.579 0.000 1.001 250 V HN 0.744 nan 8.190 nan 0.000 0.424 251 K N 3.759 124.025 120.400 -0.223 0.000 3.278 251 K HA -0.257 4.058 4.320 -0.008 0.000 0.270 251 K C 1.160 177.746 176.600 -0.024 0.000 0.955 251 K CA 0.671 56.923 56.287 -0.058 0.000 0.723 251 K CB -1.451 30.998 32.500 -0.085 0.000 1.382 251 K HN 1.630 nan 8.250 nan 0.000 0.461 252 G N 0.167 108.985 108.800 0.031 0.000 2.205 252 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.261 252 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.261 252 G C -0.101 174.760 174.900 -0.066 0.000 0.980 252 G CA 0.656 45.771 45.100 0.026 0.000 0.632 252 G HN 0.590 nan 8.290 nan 0.000 0.533 253 E N 0.953 121.086 120.200 -0.112 0.000 2.174 253 E HA 0.503 4.849 4.350 -0.008 0.000 0.282 253 E C 0.288 176.803 176.600 -0.142 0.000 0.992 253 E CA -0.812 55.513 56.400 -0.124 0.000 0.803 253 E CB 0.442 30.078 29.700 -0.106 0.000 1.090 253 E HN 0.273 nan 8.360 nan 0.000 0.396 254 K N 2.653 122.953 120.400 -0.168 0.000 2.451 254 K HA 0.028 4.343 4.320 -0.008 0.000 0.280 254 K C 0.751 177.353 176.600 0.003 0.000 1.020 254 K CA 0.086 56.295 56.287 -0.131 0.000 1.008 254 K CB 1.015 33.255 32.500 -0.434 0.000 0.917 254 K HN 0.490 nan 8.250 nan 0.000 0.478 255 V N 1.097 121.073 119.914 0.103 0.000 3.539 255 V HA 0.315 4.430 4.120 -0.008 0.000 0.262 255 V C -0.256 175.934 176.094 0.160 0.000 1.381 255 V CA -0.174 62.186 62.300 0.100 0.000 1.060 255 V CB 0.250 32.094 31.823 0.036 0.000 0.842 255 V HN 0.492 nan 8.190 nan 0.000 0.445 256 L N 1.816 123.177 121.223 0.230 0.000 2.641 256 L HA 0.579 4.914 4.340 -0.008 0.000 0.261 256 L C -1.238 175.520 176.870 -0.187 0.000 0.926 256 L CA -0.238 54.636 54.840 0.057 0.000 0.917 256 L CB 1.974 44.023 42.059 -0.018 0.000 1.361 256 L HN 0.208 nan 8.230 nan 0.000 0.417 257 N N 3.029 121.316 118.700 -0.687 0.000 2.411 257 N HA 0.117 4.852 4.740 -0.008 0.000 0.259 257 N C 1.143 176.272 175.510 -0.636 0.000 1.103 257 N CA 0.328 52.633 53.050 -1.242 0.000 0.954 257 N CB 1.696 39.281 38.487 -1.502 0.000 1.085 257 N HN 0.639 nan 8.380 nan 0.000 0.485 258 V N 3.109 122.660 119.914 -0.605 0.000 3.026 258 V HA -0.182 3.933 4.120 -0.008 0.000 0.265 258 V C 2.003 177.919 176.094 -0.296 0.000 1.121 258 V CA 1.728 63.742 62.300 -0.477 0.000 1.142 258 V CB -0.841 30.419 31.823 -0.937 0.000 0.730 258 V HN 0.781 nan 8.190 nan 0.000 0.503 259 K N 0.273 120.491 120.400 -0.304 0.000 2.281 259 K HA -0.161 4.155 4.320 -0.008 0.000 0.203 259 K C 1.683 178.207 176.600 -0.126 0.000 1.046 259 K CA 1.761 57.943 56.287 -0.177 0.000 0.938 259 K CB -0.335 32.056 32.500 -0.180 0.000 0.737 259 K HN 0.479 nan 8.250 nan 0.000 0.458 260 E N 0.729 120.837 120.200 -0.153 0.000 2.358 260 E HA 0.048 4.393 4.350 -0.008 0.000 0.195 260 E C 0.677 177.250 176.600 -0.045 0.000 1.010 260 E CA 0.505 56.849 56.400 -0.093 0.000 0.856 260 E CB -0.075 29.563 29.700 -0.103 0.000 0.795 260 E HN 0.471 nan 8.360 nan 0.000 0.504 261 M N 0.848 120.427 119.600 -0.035 0.000 2.242 261 M HA 0.072 4.547 4.480 -0.008 0.000 0.344 261 M C 1.284 177.608 176.300 0.040 0.000 1.140 261 M CA -0.100 55.220 55.300 0.032 0.000 1.160 261 M CB 0.772 33.426 32.600 0.090 0.000 1.491 261 M HN -0.332 nan 8.290 nan 0.000 0.459 262 K N 1.661 122.087 120.400 0.042 0.000 2.262 262 K HA 0.259 4.574 4.320 -0.008 0.000 0.200 262 K C 0.496 177.104 176.600 0.014 0.000 1.049 262 K CA 0.646 56.938 56.287 0.010 0.000 0.979 262 K CB -0.227 32.253 32.500 -0.034 0.000 0.773 262 K HN 0.591 nan 8.250 nan 0.000 0.474 263 L N 1.758 123.010 121.223 0.047 0.000 2.436 263 L HA 0.102 4.437 4.340 -0.008 0.000 0.265 263 L C 0.750 177.632 176.870 0.021 0.000 1.168 263 L CA -0.296 54.555 54.840 0.019 0.000 0.815 263 L CB 0.901 42.991 42.059 0.051 0.000 1.109 263 L HN 0.071 nan 8.230 nan 0.000 0.462 264 S N -0.177 115.441 115.700 -0.136 0.000 2.697 264 S HA 0.927 5.393 4.470 -0.008 0.000 0.289 264 S C -0.331 173.899 174.600 -0.618 0.000 1.149 264 S CA -0.277 57.770 58.200 -0.255 0.000 0.850 264 S CB 1.923 65.088 63.200 -0.058 0.000 1.151 264 S HN 1.255 nan 8.310 nan 0.000 0.491 265 G N 0.287 108.650 108.800 -0.729 0.000 2.895 265 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.686 265 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.686 265 G C 0.106 174.468 174.900 -0.895 0.000 1.108 265 G CA 0.074 44.791 45.100 -0.638 0.000 0.761 265 G HN 0.958 nan 8.290 nan 0.000 0.611 266 Q N 0.427 120.019 119.800 -0.347 0.000 2.112 266 Q HA -0.257 4.078 4.340 -0.008 0.000 0.206 266 Q C 2.402 178.352 176.000 -0.083 0.000 0.987 266 Q CA 2.378 58.137 55.803 -0.072 0.000 0.858 266 Q CB -0.183 28.622 28.738 0.113 0.000 0.905 266 Q HN 0.984 nan 8.270 nan 0.000 0.420 267 H N -1.032 117.971 119.070 -0.112 0.000 2.457 267 H HA -0.015 4.535 4.556 -0.009 0.000 0.294 267 H C 1.240 176.521 175.328 -0.078 0.000 1.064 267 H CA 1.204 57.221 56.048 -0.051 0.000 1.330 267 H CB -0.238 29.491 29.762 -0.054 0.000 1.395 267 H HN 0.292 nan 8.280 nan 0.000 0.541 268 N N 0.682 118.955 118.700 -0.712 0.000 2.354 268 N HA -0.094 4.641 4.740 -0.008 0.000 0.179 268 N C 1.494 176.910 175.510 -0.157 0.000 1.021 268 N CA 0.632 53.424 53.050 -0.430 0.000 0.887 268 N CB -0.275 37.903 38.487 -0.514 0.000 0.974 268 N HN 0.354 nan 8.380 nan 0.000 0.437 269 Y N 1.344 121.594 120.300 -0.085 0.000 2.200 269 Y HA -0.091 4.453 4.550 -0.010 0.000 0.290 269 Y C 2.785 178.686 175.900 0.003 0.000 1.137 269 Y CA 1.139 59.226 58.100 -0.022 0.000 1.163 269 Y CB -1.409 37.062 38.460 0.018 0.000 0.988 269 Y HN 0.148 nan 8.280 nan 0.000 0.518 270 T N -2.107 112.553 114.554 0.177 0.000 2.867 270 T HA -0.133 4.212 4.350 -0.008 0.000 0.268 270 T C 1.713 176.350 174.700 -0.104 0.000 1.057 270 T CA 1.307 63.496 62.100 0.148 0.000 1.136 270 T CB -0.442 68.625 68.868 0.332 0.000 0.874 270 T HN 0.168 nan 8.240 nan 0.000 0.466 271 N N 2.448 121.102 118.700 -0.078 0.000 2.104 271 N HA -0.001 4.734 4.740 -0.008 0.000 0.190 271 N C 2.244 177.643 175.510 -0.185 0.000 1.024 271 N CA 1.657 54.612 53.050 -0.160 0.000 0.853 271 N CB -0.892 37.547 38.487 -0.079 0.000 1.008 271 N HN 0.643 nan 8.380 nan 0.000 0.424 272 A N 1.128 123.900 122.820 -0.080 0.000 1.902 272 A HA -0.061 4.254 4.320 -0.008 0.000 0.217 272 A C 2.405 179.932 177.584 -0.095 0.000 1.181 272 A CA 0.923 52.927 52.037 -0.056 0.000 0.623 272 A CB -0.727 18.297 19.000 0.041 0.000 0.818 272 A HN 0.225 nan 8.150 nan 0.000 0.443 273 L N -0.812 120.356 121.223 -0.091 0.000 2.017 273 L HA -0.219 4.117 4.340 -0.008 0.000 0.208 273 L C 3.124 179.778 176.870 -0.360 0.000 1.073 273 L CA 1.191 55.980 54.840 -0.085 0.000 0.745 273 L CB -0.617 41.481 42.059 0.066 0.000 0.894 273 L HN 0.442 nan 8.230 nan 0.000 0.432 274 A N -0.003 122.421 122.820 -0.660 0.000 1.902 274 A HA -0.167 4.148 4.320 -0.008 0.000 0.217 274 A C 2.550 179.881 177.584 -0.422 0.000 1.181 274 A CA 1.735 53.301 52.037 -0.786 0.000 0.623 274 A CB -0.755 17.601 19.000 -1.073 0.000 0.818 274 A HN 0.403 nan 8.150 nan 0.000 0.443 275 A N -0.517 122.115 122.820 -0.314 0.000 1.883 275 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 275 A C 2.153 179.632 177.584 -0.176 0.000 1.186 275 A CA 1.842 53.752 52.037 -0.211 0.000 0.624 275 A CB -0.695 18.196 19.000 -0.182 0.000 0.822 275 A HN 0.629 nan 8.150 nan 0.000 0.444 276 L N -0.332 120.795 121.223 -0.160 0.000 2.046 276 L HA -0.089 4.246 4.340 -0.008 0.000 0.208 276 L C 2.763 179.536 176.870 -0.161 0.000 1.077 276 L CA 2.137 56.930 54.840 -0.079 0.000 0.747 276 L CB -0.740 41.351 42.059 0.052 0.000 0.896 276 L HN 0.371 nan 8.230 nan 0.000 0.432 277 A N -0.678 121.827 122.820 -0.525 0.000 1.908 277 A HA -0.196 4.119 4.320 -0.008 0.000 0.218 277 A C 2.252 179.682 177.584 -0.257 0.000 1.181 277 A CA 2.078 53.673 52.037 -0.735 0.000 0.627 277 A CB -0.891 17.469 19.000 -1.067 0.000 0.818 277 A HN 0.493 nan 8.150 nan 0.000 0.445 278 L N -0.925 120.179 121.223 -0.198 0.000 2.056 278 L HA -0.170 4.165 4.340 -0.008 0.000 0.207 278 L C 3.108 179.946 176.870 -0.053 0.000 1.078 278 L CA 1.050 55.834 54.840 -0.095 0.000 0.749 278 L CB -0.569 41.436 42.059 -0.090 0.000 0.901 278 L HN 0.429 nan 8.230 nan 0.000 0.433 279 A N -0.132 122.653 122.820 -0.058 0.000 1.902 279 A HA -0.231 4.084 4.320 -0.008 0.000 0.217 279 A C 1.937 179.523 177.584 0.003 0.000 1.181 279 A CA 1.974 53.996 52.037 -0.025 0.000 0.623 279 A CB -0.535 18.448 19.000 -0.027 0.000 0.818 279 A HN 0.343 nan 8.150 nan 0.000 0.443 280 D N 0.122 120.536 120.400 0.022 0.000 2.104 280 D HA -0.080 4.555 4.640 -0.008 0.000 0.194 280 D C 2.213 178.543 176.300 0.049 0.000 0.994 280 D CA 1.657 55.695 54.000 0.063 0.000 0.830 280 D CB -0.458 40.432 40.800 0.150 0.000 0.959 280 D HN 0.421 nan 8.370 nan 0.000 0.452 281 A N 0.686 123.527 122.820 0.034 0.000 1.969 281 A HA 0.021 4.337 4.320 -0.008 0.000 0.218 281 A C 2.164 179.765 177.584 0.027 0.000 1.169 281 A CA 1.798 53.854 52.037 0.033 0.000 0.635 281 A CB -0.435 18.579 19.000 0.023 0.000 0.810 281 A HN 0.224 nan 8.150 nan 0.000 0.445 282 A N -1.821 121.010 122.820 0.019 0.000 2.238 282 A HA 0.403 4.718 4.320 -0.008 0.000 0.208 282 A C 1.770 179.364 177.584 0.017 0.000 1.177 282 A CA 1.208 53.257 52.037 0.018 0.000 0.804 282 A CB -0.874 18.134 19.000 0.013 0.000 0.823 282 A HN 1.861 nan 8.150 nan 0.000 0.482 283 G N -1.236 107.576 108.800 0.020 0.000 2.136 283 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.242 283 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.242 283 G C 0.057 174.965 174.900 0.014 0.000 0.989 283 G CA 0.194 45.305 45.100 0.018 0.000 0.682 283 G HN 0.424 nan 8.290 nan 0.000 0.522 284 L N 0.985 122.215 121.223 0.012 0.000 2.426 284 L HA 0.347 4.682 4.340 -0.008 0.000 0.271 284 L C -1.510 175.367 176.870 0.013 0.000 1.169 284 L CA -1.863 52.982 54.840 0.008 0.000 0.836 284 L CB 0.499 42.559 42.059 0.001 0.000 1.112 284 L HN -0.081 nan 8.230 nan 0.000 0.465 285 P HA 0.024 nan 4.420 nan 0.000 0.264 285 P C 0.072 177.382 177.300 0.017 0.000 1.193 285 P CA -0.251 62.857 63.100 0.013 0.000 0.763 285 P CB 0.653 32.358 31.700 0.009 0.000 0.810 286 R N 5.025 125.538 120.500 0.022 0.000 2.091 286 R HA -0.185 4.150 4.340 -0.008 0.000 0.238 286 R C 1.872 178.186 176.300 0.023 0.000 1.136 286 R CA 2.350 58.467 56.100 0.027 0.000 0.959 286 R CB -1.385 28.932 30.300 0.028 0.000 0.856 286 R HN 0.501 nan 8.270 nan 0.000 0.437 287 A N -0.108 122.723 122.820 0.018 0.000 1.865 287 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 287 A C 2.234 179.828 177.584 0.015 0.000 1.191 287 A CA 2.267 54.314 52.037 0.017 0.000 0.623 287 A CB -1.049 17.959 19.000 0.014 0.000 0.826 287 A HN 0.614 nan 8.150 nan 0.000 0.444 288 S N -0.391 115.316 115.700 0.013 0.000 2.402 288 S HA -0.099 4.366 4.470 -0.008 0.000 0.229 288 S C 1.990 176.595 174.600 0.010 0.000 1.021 288 S CA 1.407 59.614 58.200 0.011 0.000 0.974 288 S CB -0.566 62.639 63.200 0.008 0.000 0.800 288 S HN 0.452 nan 8.310 nan 0.000 0.484 289 S N 2.367 118.073 115.700 0.010 0.000 2.368 289 S HA 0.110 4.575 4.470 -0.008 0.000 0.225 289 S C 1.796 176.402 174.600 0.009 0.000 1.030 289 S CA 1.221 59.424 58.200 0.005 0.000 0.999 289 S CB -0.564 62.641 63.200 0.008 0.000 0.844 289 S HN 0.439 nan 8.310 nan 0.000 0.459 290 L N 1.070 122.304 121.223 0.017 0.000 2.093 290 L HA -0.108 4.228 4.340 -0.008 0.000 0.208 290 L C 2.389 179.269 176.870 0.017 0.000 1.085 290 L CA 1.171 56.023 54.840 0.019 0.000 0.755 290 L CB -0.440 41.634 42.059 0.025 0.000 0.904 290 L HN 0.240 nan 8.230 nan 0.000 0.435 291 K N 0.183 120.593 120.400 0.017 0.000 2.057 291 K HA -0.151 4.164 4.320 -0.008 0.000 0.207 291 K C 2.242 178.859 176.600 0.028 0.000 1.049 291 K CA 1.392 57.691 56.287 0.019 0.000 0.931 291 K CB -0.299 32.212 32.500 0.017 0.000 0.714 291 K HN 0.284 nan 8.250 nan 0.000 0.440 292 A N 1.319 124.155 122.820 0.026 0.000 1.972 292 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 292 A C 2.053 179.673 177.584 0.060 0.000 1.169 292 A CA 1.180 53.239 52.037 0.036 0.000 0.635 292 A CB -0.600 18.405 19.000 0.008 0.000 0.810 292 A HN 0.175 nan 8.150 nan 0.000 0.446 293 L N -0.061 121.186 121.223 0.040 0.000 2.265 293 L HA -0.140 4.195 4.340 -0.008 0.000 0.215 293 L C 2.762 179.683 176.870 0.086 0.000 1.117 293 L CA 1.674 56.550 54.840 0.060 0.000 0.782 293 L CB -0.569 41.508 42.059 0.031 0.000 0.914 293 L HN 0.679 nan 8.230 nan 0.000 0.441 294 T N -5.631 108.959 114.554 0.059 0.000 3.057 294 T HA -0.045 4.300 4.350 -0.008 0.000 0.254 294 T C 1.699 176.433 174.700 0.055 0.000 1.094 294 T CA 0.805 62.931 62.100 0.043 0.000 1.088 294 T CB -0.203 68.673 68.868 0.013 0.000 0.934 294 T HN 0.377 nan 8.240 nan 0.000 0.497 295 T N -1.175 113.427 114.554 0.081 0.000 3.051 295 T HA 0.273 4.618 4.350 -0.008 0.000 0.255 295 T C 0.376 175.142 174.700 0.110 0.000 1.085 295 T CA -0.570 61.575 62.100 0.076 0.000 1.109 295 T CB -0.692 68.218 68.868 0.070 0.000 0.921 295 T HN 0.295 nan 8.240 nan 0.000 0.488 296 F N 4.535 124.487 119.950 0.003 0.000 2.541 296 F HA 0.333 4.856 4.527 -0.007 0.000 0.378 296 F C 1.456 177.261 175.800 0.008 0.000 1.068 296 F CA -0.351 57.652 58.000 0.006 0.000 1.199 296 F CB 1.001 40.003 39.000 0.004 0.000 1.091 296 F HN 0.164 nan 8.300 nan 0.000 0.555 297 T N 2.236 116.383 114.554 -0.678 0.000 3.060 297 T HA 0.528 4.873 4.350 -0.008 0.000 0.249 297 T C 0.786 175.086 174.700 -0.667 0.000 1.079 297 T CA 0.200 61.995 62.100 -0.507 0.000 1.013 297 T CB -0.656 68.051 68.868 -0.269 0.000 0.975 297 T HN 1.360 nan 8.240 nan 0.000 0.518 298 G N 0.733 108.699 108.800 -1.390 0.000 2.555 298 G HA2 0.106 4.061 3.960 -0.008 0.000 0.686 298 G HA3 0.106 4.061 3.960 -0.008 0.000 0.686 298 G C -1.304 173.365 174.900 -0.386 0.000 1.275 298 G CA -0.920 43.734 45.100 -0.743 0.000 0.871 298 G HN 0.465 nan 8.290 nan 0.000 0.603 299 L N 1.514 122.722 121.223 -0.025 0.000 2.331 299 L HA 0.568 4.903 4.340 -0.008 0.000 0.275 299 L C -1.625 175.260 176.870 0.024 0.000 1.022 299 L CA -2.119 52.766 54.840 0.075 0.000 0.812 299 L CB 2.174 44.361 42.059 0.214 0.000 1.257 299 L HN 0.466 nan 8.230 nan 0.000 0.435 300 P HA 0.012 nan 4.420 nan 0.000 0.267 300 P C -0.413 176.795 177.300 -0.154 0.000 1.200 300 P CA 0.391 63.354 63.100 -0.227 0.000 0.772 300 P CB 0.305 31.778 31.700 -0.378 0.000 0.855 301 H N -1.567 117.570 119.070 0.113 0.000 3.642 301 H HA -0.149 4.402 4.556 -0.008 0.000 0.185 301 H C -0.219 175.152 175.328 0.071 0.000 0.992 301 H CA 0.778 56.898 56.048 0.121 0.000 1.216 301 H CB -1.570 28.361 29.762 0.281 0.000 1.055 301 H HN 0.454 nan 8.280 nan 0.000 0.351 302 R N 0.034 120.619 120.500 0.142 0.000 2.287 302 R HA 0.303 4.638 4.340 -0.008 0.000 0.316 302 R C -0.251 176.168 176.300 0.198 0.000 1.050 302 R CA -0.675 55.511 56.100 0.145 0.000 0.983 302 R CB -0.326 30.061 30.300 0.144 0.000 1.140 302 R HN 0.195 nan 8.270 nan 0.000 0.528 303 F N 0.810 120.771 119.950 0.018 0.000 2.907 303 F HA -0.314 4.210 4.527 -0.006 0.000 0.244 303 F C 0.052 175.862 175.800 0.017 0.000 1.007 303 F CA 0.889 58.897 58.000 0.014 0.000 0.872 303 F CB -0.205 38.810 39.000 0.025 0.000 0.767 303 F HN 0.522 nan 8.300 nan 0.000 0.837 304 E N 1.330 121.515 120.200 -0.024 0.000 2.167 304 E HA 0.387 4.732 4.350 -0.008 0.000 0.284 304 E C -0.488 176.093 176.600 -0.031 0.000 1.016 304 E CA -0.640 55.753 56.400 -0.010 0.000 0.817 304 E CB 1.039 30.720 29.700 -0.032 0.000 1.080 304 E HN 0.139 nan 8.360 nan 0.000 0.397 305 V N 6.547 126.464 119.914 0.004 0.000 2.397 305 V HA -0.028 4.087 4.120 -0.008 0.000 0.262 305 V C 1.300 177.425 176.094 0.053 0.000 1.047 305 V CA 0.055 62.375 62.300 0.034 0.000 1.003 305 V CB 0.518 32.375 31.823 0.056 0.000 1.037 305 V HN 0.696 nan 8.190 nan 0.000 0.480 306 V N 3.152 123.125 119.914 0.099 0.000 3.354 306 V HA 0.405 4.520 4.120 -0.008 0.000 0.258 306 V C 0.237 176.337 176.094 0.011 0.000 1.159 306 V CA 0.445 62.779 62.300 0.056 0.000 1.125 306 V CB 0.266 32.141 31.823 0.087 0.000 0.774 306 V HN 0.541 nan 8.190 nan 0.000 0.464 307 L N 0.776 122.045 121.223 0.077 0.000 2.588 307 L HA 0.613 4.948 4.340 -0.008 0.000 0.263 307 L C -1.183 175.812 176.870 0.207 0.000 0.935 307 L CA -0.446 54.424 54.840 0.051 0.000 0.891 307 L CB 2.047 44.013 42.059 -0.155 0.000 1.318 307 L HN 0.321 nan 8.230 nan 0.000 0.409 308 E N 4.634 124.933 120.200 0.164 0.000 2.186 308 E HA 0.427 4.773 4.350 -0.008 0.000 0.255 308 E C -1.698 175.039 176.600 0.228 0.000 0.881 308 E CA -0.439 56.078 56.400 0.195 0.000 0.752 308 E CB 0.697 30.474 29.700 0.128 0.000 1.176 308 E HN 0.732 nan 8.360 nan 0.000 0.421 309 H N 4.351 123.491 119.070 0.117 0.000 3.085 309 H HA 0.169 4.720 4.556 -0.008 0.000 0.356 309 H C -0.514 174.860 175.328 0.077 0.000 1.178 309 H CA -0.554 55.534 56.048 0.066 0.000 1.214 309 H CB 1.037 30.806 29.762 0.012 0.000 1.881 309 H HN 0.635 nan 8.280 nan 0.000 0.538 310 N N 2.433 120.874 118.700 -0.432 0.000 2.708 310 N HA -0.189 4.546 4.740 -0.008 0.000 0.249 310 N C 0.988 176.451 175.510 -0.078 0.000 1.097 310 N CA 1.755 54.632 53.050 -0.288 0.000 0.710 310 N CB -1.437 36.845 38.487 -0.343 0.000 1.032 310 N HN 1.031 nan 8.380 nan 0.000 0.551 311 G N -3.004 105.779 108.800 -0.029 0.000 2.159 311 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.256 311 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.256 311 G C -0.108 174.802 174.900 0.016 0.000 0.977 311 G CA 0.340 45.443 45.100 0.005 0.000 0.652 311 G HN 0.542 nan 8.290 nan 0.000 0.531 312 V N 0.730 120.670 119.914 0.043 0.000 2.495 312 V HA 0.596 4.711 4.120 -0.008 0.000 0.298 312 V C 0.495 176.623 176.094 0.057 0.000 1.031 312 V CA -0.981 61.315 62.300 -0.007 0.000 0.871 312 V CB 1.694 33.486 31.823 -0.052 0.000 0.988 312 V HN 0.338 nan 8.190 nan 0.000 0.432 313 R N 3.301 123.784 120.500 -0.029 0.000 2.265 313 R HA 0.389 4.725 4.340 -0.008 0.000 0.319 313 R C -1.602 174.665 176.300 -0.055 0.000 1.006 313 R CA -0.324 55.804 56.100 0.046 0.000 0.880 313 R CB 1.203 31.527 30.300 0.040 0.000 1.077 313 R HN 0.625 nan 8.270 nan 0.000 0.454 314 W N 4.813 126.130 121.300 0.029 0.000 2.329 314 W HA 0.433 5.088 4.660 -0.008 0.000 0.312 314 W C -0.236 176.370 176.519 0.144 0.000 1.054 314 W CA -0.348 57.053 57.345 0.093 0.000 1.245 314 W CB 0.692 30.133 29.460 -0.032 0.000 1.255 314 W HN 0.302 nan 8.180 nan 0.000 0.436 315 I N 3.964 124.707 120.570 0.288 0.000 2.389 315 I HA 0.132 4.297 4.170 -0.008 0.000 0.288 315 I C -0.096 175.917 176.117 -0.172 0.000 0.999 315 I CA -0.994 60.269 61.300 -0.061 0.000 1.129 315 I CB 1.382 39.072 38.000 -0.517 0.000 1.288 315 I HN 0.289 nan 8.210 nan 0.000 0.444 316 N N 4.805 123.458 118.700 -0.078 0.000 2.521 316 N HA 0.075 4.810 4.740 -0.008 0.000 0.236 316 N C -0.500 174.907 175.510 -0.171 0.000 1.067 316 N CA -0.005 52.919 53.050 -0.210 0.000 0.939 316 N CB 0.549 39.105 38.487 0.115 0.000 1.201 316 N HN 0.441 nan 8.380 nan 0.000 0.511 317 D N 1.537 121.792 120.400 -0.243 0.000 3.035 317 D HA 0.140 4.775 4.640 -0.008 0.000 0.290 317 D C 0.899 177.152 176.300 -0.077 0.000 1.360 317 D CA -0.082 53.861 54.000 -0.096 0.000 0.862 317 D CB 0.024 40.788 40.800 -0.059 0.000 1.078 317 D HN 0.407 nan 8.370 nan 0.000 0.487 318 S N 0.168 115.846 115.700 -0.037 0.000 2.419 318 S HA -0.202 4.264 4.470 -0.008 0.000 0.235 318 S C 1.796 176.343 174.600 -0.088 0.000 1.019 318 S CA 1.108 59.294 58.200 -0.024 0.000 0.982 318 S CB 0.026 63.263 63.200 0.062 0.000 0.789 318 S HN 0.170 nan 8.310 nan 0.000 0.490 319 K N 1.648 121.960 120.400 -0.147 0.000 2.555 319 K HA 0.252 4.567 4.320 -0.008 0.000 0.193 319 K C 0.398 176.845 176.600 -0.255 0.000 1.032 319 K CA 0.549 56.580 56.287 -0.428 0.000 1.004 319 K CB -0.437 31.838 32.500 -0.374 0.000 0.804 319 K HN 0.278 nan 8.250 nan 0.000 0.496 320 A N 1.270 124.008 122.820 -0.137 0.000 2.797 320 A HA 0.115 4.430 4.320 -0.008 0.000 0.296 320 A C 0.590 178.118 177.584 -0.094 0.000 1.580 320 A CA 0.052 52.031 52.037 -0.097 0.000 1.277 320 A CB -0.671 18.295 19.000 -0.057 0.000 1.101 320 A HN 0.411 nan 8.150 nan 0.000 0.562 321 T N -1.364 113.121 114.554 -0.115 0.000 3.105 321 T HA 0.247 4.592 4.350 -0.008 0.000 0.253 321 T C 0.240 174.893 174.700 -0.079 0.000 1.047 321 T CA 0.077 62.123 62.100 -0.089 0.000 0.944 321 T CB -0.707 68.096 68.868 -0.109 0.000 1.016 321 T HN 0.739 nan 8.240 nan 0.000 0.544 322 N N -1.251 117.407 118.700 -0.071 0.000 2.853 322 N HA 0.394 5.129 4.740 -0.008 0.000 0.258 322 N C 0.481 175.982 175.510 -0.015 0.000 1.444 322 N CA -0.938 52.073 53.050 -0.066 0.000 0.837 322 N CB 0.992 39.395 38.487 -0.140 0.000 1.489 322 N HN -0.192 nan 8.380 nan 0.000 0.529 323 V N 0.009 119.923 119.914 -0.000 0.000 2.343 323 V HA -0.063 4.052 4.120 -0.008 0.000 0.247 323 V C 2.294 178.388 176.094 -0.001 0.000 1.051 323 V CA 2.507 64.832 62.300 0.042 0.000 1.036 323 V CB -1.315 30.532 31.823 0.039 0.000 0.654 323 V HN 0.892 nan 8.190 nan 0.000 0.451 324 G N 0.307 109.092 108.800 -0.025 0.000 2.440 324 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.218 324 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.218 324 G C 1.825 176.674 174.900 -0.085 0.000 1.154 324 G CA 1.419 46.496 45.100 -0.039 0.000 0.767 324 G HN 0.647 nan 8.290 nan 0.000 0.552 325 S N -0.106 115.543 115.700 -0.084 0.000 2.395 325 S HA -0.070 4.395 4.470 -0.008 0.000 0.225 325 S C 2.244 176.774 174.600 -0.118 0.000 1.027 325 S CA 1.729 59.860 58.200 -0.114 0.000 0.965 325 S CB -0.633 62.514 63.200 -0.090 0.000 0.812 325 S HN 0.254 nan 8.310 nan 0.000 0.482 326 T N 2.328 116.833 114.554 -0.081 0.000 2.746 326 T HA -0.080 4.265 4.350 -0.008 0.000 0.267 326 T C 1.745 176.353 174.700 -0.154 0.000 1.039 326 T CA 1.548 63.600 62.100 -0.079 0.000 1.142 326 T CB -0.403 68.442 68.868 -0.039 0.000 0.866 326 T HN 0.677 nan 8.240 nan 0.000 0.444 327 E N 1.123 121.223 120.200 -0.167 0.000 2.097 327 E HA -0.186 4.159 4.350 -0.008 0.000 0.196 327 E C 2.346 178.725 176.600 -0.368 0.000 1.000 327 E CA 1.189 57.407 56.400 -0.304 0.000 0.804 327 E CB -0.252 29.377 29.700 -0.119 0.000 0.740 327 E HN 0.484 nan 8.360 nan 0.000 0.454 328 A N 0.906 123.542 122.820 -0.307 0.000 1.972 328 A HA -0.092 4.223 4.320 -0.008 0.000 0.219 328 A C 2.341 179.699 177.584 -0.376 0.000 1.169 328 A CA 1.746 53.520 52.037 -0.439 0.000 0.635 328 A CB -0.651 17.918 19.000 -0.718 0.000 0.810 328 A HN 0.440 nan 8.150 nan 0.000 0.446 329 A N -0.481 122.194 122.820 -0.242 0.000 1.929 329 A HA 0.093 4.408 4.320 -0.008 0.000 0.216 329 A C 2.095 179.609 177.584 -0.118 0.000 1.176 329 A CA 1.347 53.323 52.037 -0.100 0.000 0.628 329 A CB -0.403 18.678 19.000 0.136 0.000 0.816 329 A HN 0.459 nan 8.150 nan 0.000 0.444 330 L N -0.684 120.393 121.223 -0.244 0.000 2.249 330 L HA 0.025 4.360 4.340 -0.008 0.000 0.207 330 L C 0.753 177.416 176.870 -0.345 0.000 1.090 330 L CA 0.014 54.679 54.840 -0.292 0.000 0.802 330 L CB -0.472 41.324 42.059 -0.437 0.000 0.947 330 L HN 0.290 nan 8.230 nan 0.000 0.453 331 N N 1.196 119.616 118.700 -0.467 0.000 2.427 331 N HA 0.117 4.852 4.740 -0.008 0.000 0.269 331 N C 0.907 176.393 175.510 -0.040 0.000 1.235 331 N CA 1.036 53.960 53.050 -0.210 0.000 0.934 331 N CB 0.518 38.921 38.487 -0.140 0.000 1.121 331 N HN 0.336 nan 8.380 nan 0.000 0.480 332 G N 2.516 111.346 108.800 0.050 0.000 2.143 332 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.248 332 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.248 332 G C 0.029 174.956 174.900 0.044 0.000 0.991 332 G CA 0.268 45.398 45.100 0.050 0.000 0.689 332 G HN 0.642 nan 8.290 nan 0.000 0.522 333 L N 1.106 122.348 121.223 0.032 0.000 2.455 333 L HA 0.628 4.964 4.340 -0.008 0.000 0.272 333 L C 0.481 177.412 176.870 0.100 0.000 1.174 333 L CA -0.755 54.115 54.840 0.051 0.000 0.869 333 L CB 0.444 42.527 42.059 0.041 0.000 1.130 333 L HN 0.339 nan 8.230 nan 0.000 0.474 334 H N 4.008 123.099 119.070 0.035 0.000 2.519 334 H HA 0.643 5.194 4.556 -0.008 0.000 0.316 334 H C -1.337 174.019 175.328 0.046 0.000 1.065 334 H CA -0.487 55.583 56.048 0.036 0.000 1.264 334 H CB 0.967 30.747 29.762 0.031 0.000 1.413 334 H HN 0.432 nan 8.280 nan 0.000 0.465 335 V N 6.087 125.702 119.914 -0.499 0.000 2.577 335 V HA 0.083 4.198 4.120 -0.008 0.000 0.303 335 V C 0.316 176.132 176.094 -0.464 0.000 1.042 335 V CA -0.770 61.322 62.300 -0.347 0.000 0.872 335 V CB 1.954 33.687 31.823 -0.151 0.000 0.998 335 V HN 0.916 nan 8.190 nan 0.000 0.423 336 D N 3.130 123.339 120.400 -0.318 0.000 2.117 336 D HA -0.028 4.607 4.640 -0.008 0.000 0.198 336 D C 1.306 177.548 176.300 -0.098 0.000 0.982 336 D CA 1.717 55.615 54.000 -0.170 0.000 0.828 336 D CB 0.548 41.334 40.800 -0.024 0.000 0.967 336 D HN 0.708 nan 8.370 nan 0.000 0.464 337 G N -0.150 108.602 108.800 -0.080 0.000 3.441 337 G HA2 0.222 4.177 3.960 -0.008 0.000 0.195 337 G HA3 0.222 4.177 3.960 -0.008 0.000 0.195 337 G C -0.207 174.646 174.900 -0.078 0.000 1.633 337 G CA -0.084 44.984 45.100 -0.053 0.000 0.895 337 G HN 0.013 nan 8.290 nan 0.000 0.654 338 T N 0.834 115.341 114.554 -0.079 0.000 2.829 338 T HA 0.456 4.801 4.350 -0.008 0.000 0.282 338 T C -0.721 173.846 174.700 -0.222 0.000 0.990 338 T CA -0.211 61.784 62.100 -0.175 0.000 1.028 338 T CB 1.737 70.454 68.868 -0.251 0.000 0.951 338 T HN 0.322 nan 8.240 nan 0.000 0.460 339 L N 4.816 125.909 121.223 -0.217 0.000 2.281 339 L HA 0.295 4.631 4.340 -0.008 0.000 0.285 339 L C -0.345 176.388 176.870 -0.229 0.000 1.074 339 L CA -0.108 54.643 54.840 -0.149 0.000 0.817 339 L CB 0.056 42.073 42.059 -0.070 0.000 1.168 339 L HN 0.625 nan 8.230 nan 0.000 0.434 340 H N 6.531 125.621 119.070 0.033 0.000 2.641 340 H HA 0.307 4.858 4.556 -0.008 0.000 0.295 340 H C -0.900 174.521 175.328 0.155 0.000 1.070 340 H CA -0.717 55.437 56.048 0.177 0.000 1.257 340 H CB 1.497 31.281 29.762 0.036 0.000 1.393 340 H HN 0.446 nan 8.280 nan 0.000 0.464 341 L N 4.878 126.277 121.223 0.293 0.000 2.287 341 L HA 0.318 4.653 4.340 -0.008 0.000 0.287 341 L C -1.048 175.978 176.870 0.261 0.000 1.022 341 L CA -0.530 54.419 54.840 0.182 0.000 0.814 341 L CB 0.998 43.105 42.059 0.079 0.000 1.217 341 L HN 0.431 nan 8.230 nan 0.000 0.420 342 L N 6.500 127.850 121.223 0.212 0.000 2.264 342 L HA 0.521 4.856 4.340 -0.008 0.000 0.289 342 L C -0.663 176.318 176.870 0.185 0.000 1.044 342 L CA 0.020 55.039 54.840 0.299 0.000 0.807 342 L CB 1.010 43.257 42.059 0.314 0.000 1.192 342 L HN 0.535 nan 8.230 nan 0.000 0.425 343 L N 3.182 124.463 121.223 0.095 0.000 2.370 343 L HA 0.991 5.326 4.340 -0.008 0.000 0.266 343 L C 0.240 176.772 176.870 -0.563 0.000 1.002 343 L CA -0.619 54.111 54.840 -0.183 0.000 0.818 343 L CB 2.116 44.050 42.059 -0.209 0.000 1.325 343 L HN 0.732 nan 8.230 nan 0.000 0.418 344 G N 0.472 108.859 108.800 -0.687 0.000 2.369 344 G HA2 0.474 4.430 3.960 -0.008 0.000 0.307 344 G HA3 0.474 4.430 3.960 -0.008 0.000 0.307 344 G C -0.535 173.971 174.900 -0.658 0.000 1.327 344 G CA 0.224 44.801 45.100 -0.872 0.000 0.963 344 G HN 1.246 nan 8.290 nan 0.000 0.590 345 G N -0.398 108.177 108.800 -0.376 0.000 2.384 345 G HA2 0.409 4.364 3.960 -0.008 0.000 0.200 345 G HA3 0.409 4.364 3.960 -0.008 0.000 0.200 345 G C -0.831 174.078 174.900 0.014 0.000 1.205 345 G CA 0.913 45.983 45.100 -0.051 0.000 1.116 345 G HN 1.942 nan 8.290 nan 0.000 0.547 346 D N 1.211 121.656 120.400 0.075 0.000 2.393 346 D HA 0.507 5.142 4.640 -0.008 0.000 0.232 346 D C 1.502 177.865 176.300 0.105 0.000 1.192 346 D CA 0.900 54.953 54.000 0.088 0.000 0.882 346 D CB 0.506 41.366 40.800 0.099 0.000 1.038 346 D HN 0.929 nan 8.370 nan 0.000 0.499 347 G N 3.064 111.954 108.800 0.151 0.000 2.744 347 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.211 347 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.211 347 G C 0.674 175.596 174.900 0.037 0.000 1.143 347 G CA -0.108 45.142 45.100 0.251 0.000 0.788 347 G HN 0.726 nan 8.290 nan 0.000 0.534 348 K N -0.702 119.714 120.400 0.027 0.000 3.069 348 K HA -0.219 4.096 4.320 -0.008 0.000 0.267 348 K C 0.955 177.516 176.600 -0.065 0.000 1.082 348 K CA 0.415 56.699 56.287 -0.005 0.000 0.782 348 K CB -1.792 30.700 32.500 -0.014 0.000 1.230 348 K HN 0.270 nan 8.250 nan 0.000 0.488 349 S N -3.047 112.606 115.700 -0.078 0.000 3.490 349 S HA -0.240 4.225 4.470 -0.008 0.000 0.301 349 S C 0.382 174.846 174.600 -0.226 0.000 1.233 349 S CA 0.732 58.864 58.200 -0.114 0.000 0.914 349 S CB -1.088 62.069 63.200 -0.070 0.000 1.047 349 S HN 0.800 nan 8.310 nan 0.000 0.602 350 A N 1.216 123.802 122.820 -0.389 0.000 2.445 350 A HA 0.451 4.767 4.320 -0.008 0.000 0.242 350 A C 0.216 177.381 177.584 -0.698 0.000 1.075 350 A CA 0.099 51.797 52.037 -0.565 0.000 0.777 350 A CB 0.232 18.789 19.000 -0.739 0.000 1.013 350 A HN 0.370 nan 8.150 nan 0.000 0.493 351 D N 1.078 121.207 120.400 -0.452 0.000 2.339 351 D HA 0.333 4.968 4.640 -0.008 0.000 0.241 351 D C -0.108 176.004 176.300 -0.313 0.000 1.183 351 D CA -0.203 53.607 54.000 -0.318 0.000 0.859 351 D CB -0.061 40.651 40.800 -0.146 0.000 1.067 351 D HN 0.290 nan 8.370 nan 0.000 0.484 352 F N 1.633 121.570 119.950 -0.022 0.000 2.780 352 F HA -0.015 4.507 4.527 -0.008 0.000 0.299 352 F C 2.605 178.403 175.800 -0.004 0.000 1.146 352 F CA 0.351 58.341 58.000 -0.018 0.000 1.428 352 F CB -0.443 38.542 39.000 -0.025 0.000 1.115 352 F HN 0.424 nan 8.300 nan 0.000 0.583 353 S N 0.402 116.176 115.700 0.124 0.000 2.400 353 S HA -0.136 4.330 4.470 -0.008 0.000 0.232 353 S C -0.444 174.195 174.600 0.065 0.000 1.025 353 S CA 0.801 59.048 58.200 0.079 0.000 0.993 353 S CB -1.719 61.504 63.200 0.037 0.000 0.808 353 S HN 0.184 nan 8.310 nan 0.000 0.478 354 P HA 0.021 nan 4.420 nan 0.000 0.223 354 P C 1.132 178.517 177.300 0.143 0.000 1.144 354 P CA 0.766 63.911 63.100 0.075 0.000 0.783 354 P CB -0.208 31.539 31.700 0.078 0.000 0.771 355 L N -1.687 119.641 121.223 0.174 0.000 2.313 355 L HA 0.005 4.340 4.340 -0.008 0.000 0.214 355 L C 2.363 179.344 176.870 0.185 0.000 1.119 355 L CA 0.751 55.742 54.840 0.252 0.000 0.809 355 L CB -0.920 41.245 42.059 0.177 0.000 0.933 355 L HN -0.046 nan 8.230 nan 0.000 0.449 356 A N 1.540 124.406 122.820 0.076 0.000 1.940 356 A HA -0.233 4.082 4.320 -0.008 0.000 0.219 356 A C 2.373 179.932 177.584 -0.041 0.000 1.176 356 A CA 1.815 53.863 52.037 0.020 0.000 0.631 356 A CB -0.564 18.438 19.000 0.004 0.000 0.814 356 A HN 0.565 nan 8.150 nan 0.000 0.446 357 R N -1.964 118.447 120.500 -0.150 0.000 2.237 357 R HA -0.099 4.236 4.340 -0.008 0.000 0.219 357 R C 0.917 177.002 176.300 -0.360 0.000 1.080 357 R CA 1.588 57.511 56.100 -0.294 0.000 0.995 357 R CB -0.523 29.529 30.300 -0.413 0.000 0.875 357 R HN 0.531 nan 8.270 nan 0.000 0.462 358 Y N 0.445 120.741 120.300 -0.006 0.000 2.457 358 Y HA 0.282 4.826 4.550 -0.009 0.000 0.263 358 Y C 1.226 177.117 175.900 -0.015 0.000 1.164 358 Y CA -0.025 58.070 58.100 -0.008 0.000 1.274 358 Y CB 0.559 39.016 38.460 -0.005 0.000 1.097 358 Y HN -0.040 nan 8.280 nan 0.000 0.523 359 L N -0.229 121.044 121.223 0.085 0.000 2.857 359 L HA 0.215 4.550 4.340 -0.008 0.000 0.249 359 L C -0.008 176.863 176.870 0.001 0.000 1.172 359 L CA -0.231 54.633 54.840 0.040 0.000 0.980 359 L CB -0.161 41.914 42.059 0.028 0.000 1.299 359 L HN 0.058 nan 8.230 nan 0.000 0.535 360 N N 1.259 119.956 118.700 -0.005 0.000 2.381 360 N HA 0.524 5.259 4.740 -0.008 0.000 0.254 360 N C 0.606 176.106 175.510 -0.016 0.000 1.264 360 N CA 0.874 53.913 53.050 -0.018 0.000 0.942 360 N CB 1.157 39.628 38.487 -0.026 0.000 1.190 360 N HN 0.199 nan 8.380 nan 0.000 0.495 361 G N 0.109 108.897 108.800 -0.020 0.000 2.655 361 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.680 361 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.680 361 G C -0.564 174.319 174.900 -0.028 0.000 1.302 361 G CA -0.499 44.589 45.100 -0.020 0.000 0.872 361 G HN 0.508 nan 8.290 nan 0.000 0.540 362 D N 0.406 120.790 120.400 -0.028 0.000 2.339 362 D HA 0.064 4.699 4.640 -0.008 0.000 0.217 362 D C 1.149 177.422 176.300 -0.045 0.000 1.050 362 D CA 0.270 54.251 54.000 -0.032 0.000 0.856 362 D CB 0.129 40.915 40.800 -0.023 0.000 0.922 362 D HN 0.317 nan 8.370 nan 0.000 0.518 363 N N 0.461 119.129 118.700 -0.054 0.000 2.401 363 N HA 0.102 4.837 4.740 -0.008 0.000 0.264 363 N C -0.687 174.758 175.510 -0.108 0.000 1.238 363 N CA 0.052 53.055 53.050 -0.078 0.000 0.889 363 N CB 2.197 40.643 38.487 -0.068 0.000 1.196 363 N HN -0.093 nan 8.380 nan 0.000 0.511 364 V N 1.228 121.080 119.914 -0.103 0.000 2.638 364 V HA 0.487 4.603 4.120 -0.008 0.000 0.306 364 V C -0.390 175.624 176.094 -0.134 0.000 1.052 364 V CA -0.771 61.464 62.300 -0.110 0.000 0.885 364 V CB 2.652 34.439 31.823 -0.059 0.000 0.999 364 V HN 0.029 nan 8.190 nan 0.000 0.424 365 R N 4.514 124.917 120.500 -0.162 0.000 2.628 365 R HA 0.684 5.020 4.340 -0.008 0.000 0.288 365 R C -1.436 174.725 176.300 -0.232 0.000 0.980 365 R CA -0.643 55.331 56.100 -0.210 0.000 0.891 365 R CB 2.444 32.648 30.300 -0.161 0.000 1.188 365 R HN 0.591 nan 8.270 nan 0.000 0.450 366 L N 3.188 124.184 121.223 -0.379 0.000 2.317 366 L HA 0.542 4.877 4.340 -0.008 0.000 0.281 366 L C -0.879 175.686 176.870 -0.508 0.000 1.024 366 L CA -0.936 53.745 54.840 -0.266 0.000 0.810 366 L CB 1.028 42.996 42.059 -0.152 0.000 1.240 366 L HN 0.478 nan 8.230 nan 0.000 0.427 367 Y N 1.278 121.628 120.300 0.084 0.000 2.426 367 Y HA 0.373 4.918 4.550 -0.008 0.000 0.325 367 Y C -0.322 175.687 175.900 0.182 0.000 0.989 367 Y CA -0.711 57.468 58.100 0.131 0.000 1.284 367 Y CB 1.578 40.132 38.460 0.157 0.000 1.104 367 Y HN 0.467 nan 8.280 nan 0.000 0.481 368 C N 4.942 124.370 119.300 0.213 0.000 2.355 368 C HA 0.825 5.280 4.460 -0.008 0.000 0.332 368 C C -0.213 174.889 174.990 0.187 0.000 1.255 368 C CA -1.014 58.063 59.018 0.098 0.000 1.792 368 C CB -0.873 26.839 27.740 -0.046 0.000 2.300 368 C HN 0.776 nan 8.230 nan 0.000 0.515 369 F N 0.121 120.097 119.950 0.043 0.000 2.754 369 F HA 0.944 5.466 4.527 -0.008 0.000 0.320 369 F C 0.343 176.177 175.800 0.057 0.000 1.156 369 F CA -0.005 58.033 58.000 0.063 0.000 0.950 369 F CB 0.502 39.563 39.000 0.101 0.000 1.388 369 F HN 1.179 nan 8.300 nan 0.000 0.485 370 G N 0.813 109.775 108.800 0.269 0.000 2.698 370 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.233 370 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.233 370 G C 0.471 175.399 174.900 0.046 0.000 1.352 370 G CA 0.288 45.482 45.100 0.156 0.000 0.879 370 G HN 1.218 nan 8.290 nan 0.000 0.567 371 R N -0.523 120.003 120.500 0.043 0.000 2.096 371 R HA -0.110 4.226 4.340 -0.008 0.000 0.240 371 R C 1.193 177.505 176.300 0.019 0.000 1.139 371 R CA 2.242 58.363 56.100 0.036 0.000 0.952 371 R CB -0.244 30.084 30.300 0.047 0.000 0.854 371 R HN 0.539 nan 8.270 nan 0.000 0.436 372 D N -1.083 119.315 120.400 -0.004 0.000 2.427 372 D HA 0.102 4.737 4.640 -0.008 0.000 0.224 372 D C 1.133 177.385 176.300 -0.080 0.000 1.157 372 D CA 0.264 54.267 54.000 0.004 0.000 0.828 372 D CB 0.693 41.553 40.800 0.100 0.000 0.974 372 D HN 0.431 nan 8.370 nan 0.000 0.498 373 G N 1.472 110.215 108.800 -0.094 0.000 2.505 373 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.220 373 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.220 373 G C 1.657 176.508 174.900 -0.082 0.000 1.145 373 G CA 1.127 46.160 45.100 -0.112 0.000 0.761 373 G HN 0.390 nan 8.290 nan 0.000 0.571 374 A N -0.012 122.787 122.820 -0.035 0.000 1.933 374 A HA -0.072 4.244 4.320 -0.008 0.000 0.218 374 A C 2.287 179.856 177.584 -0.025 0.000 1.175 374 A CA 2.016 54.041 52.037 -0.020 0.000 0.628 374 A CB -0.467 18.534 19.000 0.001 0.000 0.814 374 A HN 0.489 nan 8.150 nan 0.000 0.444 375 Q N -0.562 119.230 119.800 -0.013 0.000 2.124 375 Q HA -0.107 4.228 4.340 -0.008 0.000 0.202 375 Q C 1.879 177.849 176.000 -0.049 0.000 0.977 375 Q CA 1.375 57.197 55.803 0.031 0.000 0.850 375 Q CB -0.195 28.635 28.738 0.154 0.000 0.901 375 Q HN 0.687 nan 8.270 nan 0.000 0.429 376 L N -0.217 120.877 121.223 -0.215 0.000 2.072 376 L HA -0.062 4.273 4.340 -0.008 0.000 0.205 376 L C 2.521 179.294 176.870 -0.163 0.000 1.079 376 L CA 0.934 55.580 54.840 -0.324 0.000 0.752 376 L CB -0.512 41.265 42.059 -0.470 0.000 0.906 376 L HN 0.226 nan 8.230 nan 0.000 0.436 377 A N 0.158 122.910 122.820 -0.113 0.000 1.978 377 A HA -0.176 4.139 4.320 -0.008 0.000 0.220 377 A C 2.427 179.980 177.584 -0.053 0.000 1.170 377 A CA 1.616 53.609 52.037 -0.074 0.000 0.636 377 A CB -0.724 18.246 19.000 -0.050 0.000 0.810 377 A HN 0.390 nan 8.150 nan 0.000 0.448 378 A N -0.499 122.299 122.820 -0.037 0.000 2.225 378 A HA 0.093 4.408 4.320 -0.008 0.000 0.215 378 A C 1.961 179.539 177.584 -0.010 0.000 1.164 378 A CA 1.048 53.076 52.037 -0.015 0.000 0.710 378 A CB -0.573 18.430 19.000 0.004 0.000 0.780 378 A HN 0.508 nan 8.150 nan 0.000 0.473 379 L N -1.827 119.384 121.223 -0.019 0.000 2.083 379 L HA -0.043 4.292 4.340 -0.008 0.000 0.209 379 L C 1.703 178.564 176.870 -0.015 0.000 1.083 379 L CA 1.236 56.072 54.840 -0.007 0.000 0.752 379 L CB -0.053 41.999 42.059 -0.012 0.000 0.899 379 L HN 0.440 nan 8.230 nan 0.000 0.433 380 R N -1.181 119.301 120.500 -0.030 0.000 3.179 380 R HA 0.148 4.483 4.340 -0.008 0.000 0.231 380 R C -2.258 174.015 176.300 -0.044 0.000 1.796 380 R CA -0.947 55.133 56.100 -0.034 0.000 1.233 380 R CB 0.946 31.225 30.300 -0.035 0.000 1.545 380 R HN -0.185 nan 8.270 nan 0.000 0.552 381 P HA -0.233 nan 4.420 nan 0.000 0.216 381 P C 0.940 178.214 177.300 -0.043 0.000 1.150 381 P CA 1.161 64.238 63.100 -0.038 0.000 0.843 381 P CB 0.232 31.917 31.700 -0.025 0.000 0.787 382 E N 0.277 120.454 120.200 -0.039 0.000 2.333 382 E HA -0.101 4.244 4.350 -0.008 0.000 0.198 382 E C 1.254 177.823 176.600 -0.053 0.000 1.007 382 E CA 1.525 57.902 56.400 -0.038 0.000 0.845 382 E CB -0.714 28.968 29.700 -0.029 0.000 0.766 382 E HN 0.296 nan 8.360 nan 0.000 0.507 383 V N -2.832 117.039 119.914 -0.072 0.000 3.276 383 V HA 0.654 4.769 4.120 -0.008 0.000 0.319 383 V C 0.518 176.512 176.094 -0.166 0.000 1.427 383 V CA -0.213 62.024 62.300 -0.104 0.000 1.102 383 V CB 0.236 32.001 31.823 -0.098 0.000 1.020 383 V HN 0.313 nan 8.190 nan 0.000 0.456 384 A N 0.426 123.161 122.820 -0.141 0.000 2.340 384 A HA 0.877 5.192 4.320 -0.008 0.000 0.331 384 A C -0.318 177.182 177.584 -0.139 0.000 1.140 384 A CA -0.560 51.375 52.037 -0.170 0.000 0.801 384 A CB 1.296 20.229 19.000 -0.112 0.000 1.234 384 A HN 0.414 nan 8.150 nan 0.000 0.469 385 E N 0.856 120.962 120.200 -0.157 0.000 2.256 385 E HA 0.377 4.722 4.350 -0.008 0.000 0.267 385 E C -1.196 175.421 176.600 0.028 0.000 0.892 385 E CA -0.549 55.827 56.400 -0.040 0.000 0.775 385 E CB 2.455 32.164 29.700 0.015 0.000 1.207 385 E HN 0.691 nan 8.360 nan 0.000 0.420 386 Q N 1.380 121.212 119.800 0.055 0.000 2.340 386 Q HA 0.437 4.772 4.340 -0.008 0.000 0.268 386 Q C -1.107 174.958 176.000 0.108 0.000 1.031 386 Q CA -0.432 55.419 55.803 0.081 0.000 0.804 386 Q CB 1.711 30.475 28.738 0.043 0.000 1.286 386 Q HN 0.706 nan 8.270 nan 0.000 0.448 387 T N -1.069 113.577 114.554 0.155 0.000 2.887 387 T HA 0.281 4.626 4.350 -0.008 0.000 0.292 387 T C 0.636 175.432 174.700 0.160 0.000 1.087 387 T CA -0.735 61.451 62.100 0.143 0.000 1.009 387 T CB 1.579 70.536 68.868 0.149 0.000 1.203 387 T HN 0.723 nan 8.240 nan 0.000 0.518 388 E N 0.614 120.884 120.200 0.118 0.000 2.047 388 E HA -0.027 4.318 4.350 -0.008 0.000 0.191 388 E C 0.728 177.432 176.600 0.174 0.000 0.987 388 E CA 1.345 57.815 56.400 0.117 0.000 0.799 388 E CB -0.025 29.713 29.700 0.063 0.000 0.752 388 E HN 0.849 nan 8.360 nan 0.000 0.449 389 T N -3.105 111.517 114.554 0.114 0.000 2.930 389 T HA 0.263 4.609 4.350 -0.008 0.000 0.290 389 T C 0.895 175.485 174.700 -0.183 0.000 1.052 389 T CA -0.733 61.387 62.100 0.034 0.000 1.017 389 T CB 1.461 70.306 68.868 -0.038 0.000 1.137 389 T HN 0.109 nan 8.240 nan 0.000 0.511 390 M N 0.386 119.645 119.600 -0.568 0.000 2.117 390 M HA -0.063 4.412 4.480 -0.008 0.000 0.262 390 M C 2.242 178.360 176.300 -0.304 0.000 1.065 390 M CA 2.077 56.821 55.300 -0.927 0.000 1.114 390 M CB -0.385 31.737 32.600 -0.796 0.000 1.361 390 M HN 0.975 nan 8.290 nan 0.000 0.408 391 E N -0.042 120.073 120.200 -0.142 0.000 2.085 391 E HA -0.281 4.064 4.350 -0.008 0.000 0.194 391 E C 1.871 178.436 176.600 -0.059 0.000 0.994 391 E CA 1.868 58.225 56.400 -0.070 0.000 0.801 391 E CB -0.110 29.564 29.700 -0.044 0.000 0.743 391 E HN 0.668 nan 8.360 nan 0.000 0.453 392 Q N -0.090 119.682 119.800 -0.047 0.000 2.124 392 Q HA -0.154 4.181 4.340 -0.008 0.000 0.202 392 Q C 2.209 178.215 176.000 0.010 0.000 0.977 392 Q CA 1.465 57.264 55.803 -0.008 0.000 0.850 392 Q CB -0.173 28.576 28.738 0.019 0.000 0.901 392 Q HN 0.393 nan 8.270 nan 0.000 0.429 393 A N 0.622 123.443 122.820 0.002 0.000 1.902 393 A HA -0.172 4.144 4.320 -0.008 0.000 0.217 393 A C 2.053 179.608 177.584 -0.048 0.000 1.181 393 A CA 1.220 53.292 52.037 0.058 0.000 0.623 393 A CB -0.360 18.710 19.000 0.116 0.000 0.818 393 A HN 0.245 nan 8.150 nan 0.000 0.443 394 M N -0.674 118.890 119.600 -0.059 0.000 2.117 394 M HA -0.096 4.379 4.480 -0.008 0.000 0.262 394 M C 2.202 178.466 176.300 -0.060 0.000 1.065 394 M CA 1.413 56.682 55.300 -0.051 0.000 1.114 394 M CB -0.945 31.646 32.600 -0.015 0.000 1.361 394 M HN 0.414 nan 8.290 nan 0.000 0.408 395 R N -0.333 120.140 120.500 -0.045 0.000 2.148 395 R HA -0.089 4.246 4.340 -0.008 0.000 0.223 395 R C 2.096 178.384 176.300 -0.021 0.000 1.088 395 R CA 0.713 56.794 56.100 -0.032 0.000 0.985 395 R CB -0.340 29.945 30.300 -0.025 0.000 0.880 395 R HN 0.194 nan 8.270 nan 0.000 0.451 396 L N 1.255 122.471 121.223 -0.011 0.000 2.072 396 L HA -0.091 4.244 4.340 -0.008 0.000 0.205 396 L C 1.945 178.808 176.870 -0.012 0.000 1.079 396 L CA 1.479 56.340 54.840 0.034 0.000 0.752 396 L CB -0.276 41.857 42.059 0.124 0.000 0.906 396 L HN 0.129 nan 8.230 nan 0.000 0.436 397 L N -2.068 119.019 121.223 -0.227 0.000 2.179 397 L HA 0.277 4.612 4.340 -0.008 0.000 0.208 397 L C 2.441 179.136 176.870 -0.292 0.000 1.096 397 L CA 1.618 56.184 54.840 -0.456 0.000 0.779 397 L CB -1.754 39.574 42.059 -1.218 0.000 0.922 397 L HN 0.046 nan 8.230 nan 0.000 0.443 398 A N 0.961 123.688 122.820 -0.155 0.000 1.883 398 A HA -0.054 4.261 4.320 -0.008 0.000 0.217 398 A C 0.498 178.056 177.584 -0.044 0.000 1.186 398 A CA 1.962 53.975 52.037 -0.040 0.000 0.624 398 A CB -2.098 16.940 19.000 0.063 0.000 0.822 398 A HN 0.492 nan 8.150 nan 0.000 0.444 399 P HA -0.114 nan 4.420 nan 0.000 0.221 399 P C 1.085 178.385 177.300 -0.001 0.000 1.145 399 P CA 1.026 64.127 63.100 0.002 0.000 0.795 399 P CB -0.063 31.647 31.700 0.017 0.000 0.775 400 R N -1.316 119.166 120.500 -0.030 0.000 2.300 400 R HA 0.127 4.462 4.340 -0.008 0.000 0.199 400 R C 0.209 176.490 176.300 -0.032 0.000 0.920 400 R CA -0.039 56.072 56.100 0.017 0.000 1.046 400 R CB -0.085 30.287 30.300 0.121 0.000 0.984 400 R HN 0.064 nan 8.270 nan 0.000 0.493 401 V N 2.709 122.517 119.914 -0.177 0.000 2.572 401 V HA 0.004 4.119 4.120 -0.008 0.000 0.291 401 V C 0.233 176.303 176.094 -0.039 0.000 1.039 401 V CA 0.312 62.483 62.300 -0.215 0.000 1.055 401 V CB 1.100 32.728 31.823 -0.325 0.000 0.969 401 V HN 0.160 nan 8.190 nan 0.000 0.482 402 Q N 4.773 124.581 119.800 0.012 0.000 2.387 402 Q HA 0.471 4.806 4.340 -0.008 0.000 0.273 402 Q C -2.655 173.351 176.000 0.011 0.000 1.089 402 Q CA -2.522 53.297 55.803 0.026 0.000 0.824 402 Q CB 1.647 30.412 28.738 0.045 0.000 1.367 402 Q HN 0.375 nan 8.270 nan 0.000 0.443 403 P HA 0.049 nan 4.420 nan 0.000 0.262 403 P C 0.637 177.941 177.300 0.006 0.000 1.182 403 P CA 1.290 64.394 63.100 0.007 0.000 0.761 403 P CB 0.285 31.992 31.700 0.012 0.000 0.795 404 G N 1.912 110.712 108.800 0.001 0.000 2.234 404 G HA2 -0.182 3.774 3.960 -0.008 0.000 0.235 404 G HA3 -0.182 3.774 3.960 -0.008 0.000 0.235 404 G C 0.049 174.936 174.900 -0.021 0.000 0.997 404 G CA -0.283 44.816 45.100 -0.003 0.000 0.623 404 G HN 0.491 nan 8.290 nan 0.000 0.514 405 D N 0.274 120.662 120.400 -0.020 0.000 2.358 405 D HA 0.567 5.202 4.640 -0.008 0.000 0.244 405 D C 0.636 176.895 176.300 -0.069 0.000 1.163 405 D CA 0.194 54.185 54.000 -0.015 0.000 0.945 405 D CB 0.925 41.763 40.800 0.064 0.000 1.152 405 D HN 0.404 nan 8.370 nan 0.000 0.451 406 M N 0.868 120.435 119.600 -0.055 0.000 2.395 406 M HA 0.407 4.882 4.480 -0.008 0.000 0.307 406 M C -1.855 174.374 176.300 -0.118 0.000 1.091 406 M CA -0.788 54.447 55.300 -0.108 0.000 0.919 406 M CB 1.683 34.254 32.600 -0.048 0.000 1.662 406 M HN -0.015 nan 8.290 nan 0.000 0.440 407 V N 5.746 125.483 119.914 -0.295 0.000 2.347 407 V HA 0.476 4.591 4.120 -0.008 0.000 0.280 407 V C -0.977 175.113 176.094 -0.006 0.000 1.021 407 V CA -0.709 61.457 62.300 -0.224 0.000 0.847 407 V CB 1.276 32.697 31.823 -0.669 0.000 0.990 407 V HN 0.740 nan 8.190 nan 0.000 0.444 408 L N 6.756 127.983 121.223 0.007 0.000 2.343 408 L HA 0.617 4.952 4.340 -0.008 0.000 0.278 408 L C -0.797 175.991 176.870 -0.136 0.000 0.996 408 L CA -0.515 54.271 54.840 -0.090 0.000 0.831 408 L CB 1.543 43.558 42.059 -0.074 0.000 1.232 408 L HN 0.618 nan 8.230 nan 0.000 0.413 409 L N 4.609 125.578 121.223 -0.425 0.000 2.312 409 L HA 0.523 4.858 4.340 -0.008 0.000 0.287 409 L C -0.131 176.580 176.870 -0.264 0.000 1.091 409 L CA 0.771 55.350 54.840 -0.434 0.000 0.846 409 L CB 0.561 42.026 42.059 -0.990 0.000 1.219 409 L HN 0.726 nan 8.230 nan 0.000 0.439 410 S N 6.568 122.198 115.700 -0.118 0.000 2.216 410 S HA 0.482 4.948 4.470 -0.008 0.000 0.156 410 S C -1.959 172.607 174.600 -0.056 0.000 1.665 410 S CA -0.825 57.330 58.200 -0.076 0.000 1.262 410 S CB 0.602 63.781 63.200 -0.035 0.000 1.207 410 S HN 0.583 nan 8.310 nan 0.000 0.427 411 P HA 0.185 nan 4.420 nan 0.000 0.231 411 P C 0.771 178.009 177.300 -0.103 0.000 1.168 411 P CA 1.060 64.112 63.100 -0.080 0.000 0.779 411 P CB -0.053 31.618 31.700 -0.049 0.000 0.844 412 A N -2.667 120.127 122.820 -0.044 0.000 2.979 412 A HA -0.192 4.123 4.320 -0.008 0.000 0.260 412 A C 0.409 178.055 177.584 0.102 0.000 1.282 412 A CA 1.001 53.059 52.037 0.035 0.000 0.971 412 A CB -2.585 16.467 19.000 0.087 0.000 1.124 412 A HN 0.395 nan 8.150 nan 0.000 0.826 413 C N -1.482 117.833 119.300 0.025 0.000 3.090 413 C HA 0.816 5.271 4.460 -0.008 0.000 0.305 413 C C 0.962 175.971 174.990 0.032 0.000 1.292 413 C CA -0.512 58.535 59.018 0.049 0.000 1.482 413 C CB 1.567 29.314 27.740 0.011 0.000 1.897 413 C HN 1.675 nan 8.230 nan 0.000 0.469 414 A N 1.109 123.966 122.820 0.061 0.000 2.327 414 A HA 0.539 4.854 4.320 -0.008 0.000 0.255 414 A C 1.057 178.725 177.584 0.140 0.000 1.099 414 A CA 0.558 52.656 52.037 0.100 0.000 0.801 414 A CB 0.140 19.217 19.000 0.128 0.000 1.062 414 A HN 1.500 nan 8.150 nan 0.000 0.496 415 S N -0.412 115.402 115.700 0.189 0.000 2.523 415 S HA 0.118 4.583 4.470 -0.008 0.000 0.217 415 S C 1.093 175.898 174.600 0.341 0.000 0.996 415 S CA 0.105 58.476 58.200 0.285 0.000 0.921 415 S CB -0.378 62.946 63.200 0.208 0.000 0.829 415 S HN 0.539 nan 8.310 nan 0.000 0.495 416 L N 2.445 123.803 121.223 0.226 0.000 2.465 416 L HA 0.007 4.342 4.340 -0.008 0.000 0.224 416 L C 2.267 179.220 176.870 0.138 0.000 1.145 416 L CA 1.035 55.983 54.840 0.179 0.000 0.834 416 L CB -0.644 41.497 42.059 0.138 0.000 0.944 416 L HN 0.443 nan 8.230 nan 0.000 0.451 417 D N 0.097 120.582 120.400 0.143 0.000 2.218 417 D HA -0.245 4.391 4.640 -0.008 0.000 0.204 417 D C 1.563 177.895 176.300 0.053 0.000 0.976 417 D CA 1.328 55.385 54.000 0.094 0.000 0.853 417 D CB 0.052 40.908 40.800 0.094 0.000 0.939 417 D HN 0.461 nan 8.370 nan 0.000 0.481 418 Q N -1.789 118.045 119.800 0.056 0.000 2.171 418 Q HA 0.241 4.576 4.340 -0.008 0.000 0.250 418 Q C -0.425 175.304 176.000 -0.452 0.000 0.791 418 Q CA -0.194 55.482 55.803 -0.212 0.000 0.950 418 Q CB 1.195 29.732 28.738 -0.335 0.000 1.151 418 Q HN 0.130 nan 8.270 nan 0.000 0.480 419 F N 0.080 120.073 119.950 0.071 0.000 2.579 419 F HA 0.349 4.871 4.527 -0.008 0.000 0.324 419 F C 1.159 176.978 175.800 0.033 0.000 1.058 419 F CA -1.013 57.018 58.000 0.051 0.000 0.944 419 F CB 1.309 40.347 39.000 0.063 0.000 1.245 419 F HN -0.302 nan 8.300 nan 0.000 0.477 420 K N 0.569 121.092 120.400 0.206 0.000 2.097 420 K HA -0.132 4.183 4.320 -0.008 0.000 0.206 420 K C -0.451 176.199 176.600 0.082 0.000 1.049 420 K CA 1.714 58.063 56.287 0.103 0.000 0.933 420 K CB -0.065 32.472 32.500 0.062 0.000 0.717 420 K HN 0.889 nan 8.250 nan 0.000 0.442 421 N N -2.471 116.272 118.700 0.072 0.000 3.227 421 N HA -0.004 4.731 4.740 -0.008 0.000 0.241 421 N C 0.284 175.732 175.510 -0.104 0.000 1.480 421 N CA -0.497 52.533 53.050 -0.033 0.000 0.886 421 N CB -0.173 38.205 38.487 -0.181 0.000 1.406 421 N HN -0.084 nan 8.380 nan 0.000 0.514 422 F N -1.030 118.868 119.950 -0.087 0.000 2.365 422 F HA 0.313 4.835 4.527 -0.007 0.000 0.300 422 F C 1.368 176.942 175.800 -0.376 0.000 1.090 422 F CA 0.732 58.611 58.000 -0.201 0.000 1.408 422 F CB -0.472 38.441 39.000 -0.146 0.000 1.060 422 F HN 0.510 nan 8.300 nan 0.000 0.534 423 E N 0.746 120.341 120.200 -1.009 0.000 2.072 423 E HA -0.224 4.121 4.350 -0.008 0.000 0.191 423 E C 2.249 178.627 176.600 -0.370 0.000 0.985 423 E CA 1.471 57.311 56.400 -0.933 0.000 0.801 423 E CB -0.452 28.841 29.700 -0.679 0.000 0.750 423 E HN 0.665 nan 8.360 nan 0.000 0.452 424 Q N 0.663 120.331 119.800 -0.221 0.000 2.084 424 Q HA -0.221 4.114 4.340 -0.008 0.000 0.202 424 Q C 2.298 178.265 176.000 -0.054 0.000 0.978 424 Q CA 1.462 57.247 55.803 -0.030 0.000 0.844 424 Q CB 0.003 28.802 28.738 0.101 0.000 0.898 424 Q HN 0.119 nan 8.270 nan 0.000 0.426 425 R N -0.562 119.724 120.500 -0.357 0.000 2.083 425 R HA -0.138 4.197 4.340 -0.008 0.000 0.237 425 R C 2.201 178.369 176.300 -0.221 0.000 1.137 425 R CA 1.714 57.343 56.100 -0.786 0.000 0.951 425 R CB -0.661 28.960 30.300 -1.133 0.000 0.851 425 R HN 0.381 nan 8.270 nan 0.000 0.434 426 G N 0.616 109.370 108.800 -0.077 0.000 2.418 426 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.217 426 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.217 426 G C 1.136 176.205 174.900 0.281 0.000 1.158 426 G CA 0.820 46.050 45.100 0.217 0.000 0.771 426 G HN 0.343 nan 8.290 nan 0.000 0.545 427 N N 0.810 119.638 118.700 0.214 0.000 2.188 427 N HA -0.052 4.683 4.740 -0.008 0.000 0.184 427 N C 2.133 177.707 175.510 0.108 0.000 1.018 427 N CA 1.063 54.209 53.050 0.160 0.000 0.858 427 N CB -0.305 38.253 38.487 0.119 0.000 0.989 427 N HN 0.521 nan 8.380 nan 0.000 0.426 428 E N -0.060 120.209 120.200 0.115 0.000 2.072 428 E HA -0.144 4.201 4.350 -0.008 0.000 0.191 428 E C 1.662 178.319 176.600 0.094 0.000 0.985 428 E CA 0.534 56.999 56.400 0.109 0.000 0.801 428 E CB -0.234 29.585 29.700 0.198 0.000 0.750 428 E HN 0.294 nan 8.360 nan 0.000 0.452 429 F N 1.805 121.752 119.950 -0.005 0.000 2.095 429 F HA -0.253 4.270 4.527 -0.007 0.000 0.298 429 F C 2.227 178.010 175.800 -0.028 0.000 1.104 429 F CA 1.657 59.652 58.000 -0.008 0.000 1.232 429 F CB -0.309 38.699 39.000 0.012 0.000 0.987 429 F HN -0.055 nan 8.300 nan 0.000 0.475 430 A N 0.596 123.426 122.820 0.016 0.000 1.902 430 A HA -0.210 4.105 4.320 -0.008 0.000 0.217 430 A C 2.400 179.837 177.584 -0.244 0.000 1.181 430 A CA 1.745 53.703 52.037 -0.131 0.000 0.623 430 A CB -0.920 18.091 19.000 0.018 0.000 0.818 430 A HN 0.509 nan 8.150 nan 0.000 0.443 431 R N -0.429 119.977 120.500 -0.158 0.000 2.073 431 R HA -0.067 4.268 4.340 -0.008 0.000 0.234 431 R C 1.995 178.144 176.300 -0.251 0.000 1.134 431 R CA 1.622 57.621 56.100 -0.168 0.000 0.952 431 R CB -0.394 29.850 30.300 -0.092 0.000 0.850 431 R HN 0.518 nan 8.270 nan 0.000 0.433 432 L N 0.192 121.253 121.223 -0.271 0.000 2.093 432 L HA -0.099 4.236 4.340 -0.008 0.000 0.208 432 L C 2.706 179.246 176.870 -0.549 0.000 1.085 432 L CA 1.169 55.816 54.840 -0.322 0.000 0.755 432 L CB -0.488 41.432 42.059 -0.232 0.000 0.904 432 L HN 0.322 nan 8.230 nan 0.000 0.435 433 A N 0.232 122.578 122.820 -0.789 0.000 1.902 433 A HA -0.232 4.083 4.320 -0.008 0.000 0.217 433 A C 2.319 179.238 177.584 -1.108 0.000 1.181 433 A CA 1.757 53.022 52.037 -1.287 0.000 0.623 433 A CB -0.337 17.960 19.000 -1.171 0.000 0.818 433 A HN 0.325 nan 8.150 nan 0.000 0.443 434 K N -0.617 119.382 120.400 -0.668 0.000 2.097 434 K HA -0.144 4.171 4.320 -0.008 0.000 0.205 434 K C 2.138 178.489 176.600 -0.415 0.000 1.050 434 K CA 1.357 57.350 56.287 -0.490 0.000 0.938 434 K CB -0.086 32.216 32.500 -0.331 0.000 0.718 434 K HN 0.723 nan 8.250 nan 0.000 0.442 435 E N 1.071 121.046 120.200 -0.375 0.000 2.028 435 E HA -0.155 4.191 4.350 -0.008 0.000 0.191 435 E C 1.775 178.202 176.600 -0.288 0.000 0.988 435 E CA 0.947 57.182 56.400 -0.275 0.000 0.799 435 E CB 0.115 29.685 29.700 -0.216 0.000 0.755 435 E HN 0.215 nan 8.360 nan 0.000 0.447 436 L N -0.478 120.510 121.223 -0.391 0.000 2.446 436 L HA 0.163 4.498 4.340 -0.008 0.000 0.219 436 L C 2.108 178.800 176.870 -0.297 0.000 1.116 436 L CA 0.568 55.229 54.840 -0.298 0.000 0.844 436 L CB 0.251 42.163 42.059 -0.244 0.000 0.970 436 L HN 0.169 nan 8.230 nan 0.000 0.457 437 G N -1.088 107.376 108.800 -0.560 0.000 3.284 437 G HA2 0.163 4.118 3.960 -0.008 0.000 0.236 437 G HA3 0.163 4.118 3.960 -0.008 0.000 0.236 437 G C 0.168 174.990 174.900 -0.130 0.000 1.158 437 G CA 0.020 44.917 45.100 -0.338 0.000 0.774 437 G HN 0.198 nan 8.290 nan 0.000 0.545 438 S N 0.022 115.609 115.700 -0.187 0.000 2.548 438 S HA 0.436 4.901 4.470 -0.008 0.000 0.286 438 S C -0.965 173.560 174.600 -0.124 0.000 1.098 438 S CA -0.767 57.365 58.200 -0.113 0.000 0.930 438 S CB 1.490 64.581 63.200 -0.180 0.000 1.070 438 S HN 0.290 nan 8.310 nan 0.000 0.480 439 H N 1.934 121.045 119.070 0.069 0.000 2.790 439 H HA 0.575 5.126 4.556 -0.008 0.000 0.358 439 H C 1.019 176.348 175.328 0.001 0.000 1.103 439 H CA 1.142 57.208 56.048 0.030 0.000 1.426 439 H CB 0.147 29.932 29.762 0.038 0.000 1.424 439 H HN 0.974 nan 8.280 nan 0.000 0.599 440 H N 0.000 119.147 119.070 0.129 0.000 2.539 440 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 440 H CA 0.000 nan 56.048 nan 0.000 1.023 440 H CB 0.000 nan 29.762 nan 0.000 1.292 440 H HN 0.000 nan 8.280 nan 0.000 0.496