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 2a4m_1_A DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.595 177.584 0.018 0.000 1.274 21 A CA 0.000 52.045 52.037 0.013 0.000 0.836 21 A CB 0.000 19.010 19.000 0.017 0.000 0.831 22 R N -1.321 119.193 120.500 0.023 0.000 5.324 22 R HA 0.376 4.716 4.340 0.000 0.000 0.103 22 R C -2.263 174.056 176.300 0.032 0.000 0.980 22 R CA -0.110 56.005 56.100 0.024 0.000 0.877 22 R CB -1.086 29.224 30.300 0.016 0.000 1.354 22 R HN 0.515 nan 8.270 nan 0.000 0.391 23 P HA 0.310 nan 4.420 nan 0.000 0.279 23 P C -1.133 176.199 177.300 0.054 0.000 1.252 23 P CA -0.595 62.525 63.100 0.034 0.000 0.811 23 P CB 0.748 32.462 31.700 0.023 0.000 1.035 24 R N 0.822 121.354 120.500 0.054 0.000 2.216 24 R HA 0.434 4.774 4.340 0.000 0.000 0.332 24 R C -0.793 175.539 176.300 0.053 0.000 1.056 24 R CA -0.658 55.490 56.100 0.081 0.000 0.901 24 R CB 0.570 30.878 30.300 0.014 0.000 1.039 24 R HN 0.238 nan 8.270 nan 0.000 0.456 25 V N 5.177 125.147 119.914 0.095 0.000 2.435 25 V HA 0.330 4.450 4.120 0.000 0.000 0.290 25 V C -0.537 175.595 176.094 0.063 0.000 1.030 25 V CA -0.886 61.447 62.300 0.055 0.000 0.881 25 V CB 1.697 33.544 31.823 0.039 0.000 0.983 25 V HN 0.503 nan 8.190 nan 0.000 0.445 26 L N 5.775 127.006 121.223 0.014 0.000 2.333 26 L HA 0.877 5.217 4.340 0.000 0.000 0.280 26 L C 0.099 176.967 176.870 -0.004 0.000 1.004 26 L CA 0.453 55.286 54.840 -0.010 0.000 0.820 26 L CB 1.975 44.015 42.059 -0.032 0.000 1.247 26 L HN 0.913 nan 8.230 nan 0.000 0.416 27 T N 1.208 115.752 114.554 -0.018 0.000 2.865 27 T HA 1.022 5.372 4.350 0.000 0.000 0.294 27 T C -0.280 174.415 174.700 -0.010 0.000 1.119 27 T CA -0.357 61.733 62.100 -0.016 0.000 1.007 27 T CB 1.848 70.688 68.868 -0.047 0.000 1.225 27 T HN 1.003 nan 8.240 nan 0.000 0.515 28 G N -0.194 108.619 108.800 0.023 0.000 2.441 28 G HA2 0.573 4.533 3.960 0.000 0.000 0.294 28 G HA3 0.573 4.533 3.960 0.000 0.000 0.294 28 G C -2.502 172.451 174.900 0.088 0.000 1.393 28 G CA -0.829 44.311 45.100 0.066 0.000 0.796 28 G HN 0.845 nan 8.290 nan 0.000 0.494 29 D N -0.302 120.152 120.400 0.090 0.000 2.753 29 D HA 0.326 4.966 4.640 0.000 0.000 0.224 29 D C -0.692 175.600 176.300 -0.012 0.000 1.213 29 D CA -0.695 53.332 54.000 0.046 0.000 0.833 29 D CB 2.670 43.486 40.800 0.026 0.000 1.607 29 D HN 0.271 nan 8.370 nan 0.000 0.463 30 R N 1.422 121.904 120.500 -0.030 0.000 2.288 30 R HA 0.261 4.601 4.340 0.000 0.000 0.330 30 R C -2.283 173.951 176.300 -0.110 0.000 1.069 30 R CA -1.190 54.866 56.100 -0.074 0.000 0.941 30 R CB 0.431 30.682 30.300 -0.083 0.000 0.998 30 R HN -0.001 nan 8.270 nan 0.000 0.452 31 P HA 0.019 nan 4.420 nan 0.000 0.266 31 P C -0.058 177.137 177.300 -0.174 0.000 1.419 31 P CA 0.308 63.318 63.100 -0.150 0.000 1.112 31 P CB 0.708 32.325 31.700 -0.137 0.000 1.438 32 T N -0.348 114.109 114.554 -0.163 0.000 3.016 32 T HA 0.525 4.875 4.350 0.000 0.000 0.271 32 T C 0.640 175.309 174.700 -0.051 0.000 0.968 32 T CA 0.013 62.006 62.100 -0.179 0.000 0.891 32 T CB 0.373 69.094 68.868 -0.246 0.000 1.149 32 T HN 0.385 nan 8.240 nan 0.000 0.524 33 G N 0.612 109.382 108.800 -0.050 0.000 2.342 33 G HA2 0.561 4.521 3.960 0.000 0.000 0.297 33 G HA3 0.561 4.521 3.960 0.000 0.000 0.297 33 G C -1.362 173.513 174.900 -0.043 0.000 1.313 33 G CA -0.440 44.652 45.100 -0.013 0.000 0.830 33 G HN 0.519 nan 8.290 nan 0.000 0.506 34 A N -0.491 122.322 122.820 -0.011 0.000 2.445 34 A HA 0.626 4.946 4.320 0.000 0.000 0.242 34 A C 0.655 178.219 177.584 -0.034 0.000 1.075 34 A CA -0.063 51.957 52.037 -0.029 0.000 0.777 34 A CB -0.049 18.960 19.000 0.014 0.000 1.013 34 A HN 0.810 nan 8.150 nan 0.000 0.493 35 L N 3.001 124.146 121.223 -0.130 0.000 2.453 35 L HA 0.331 4.671 4.340 0.000 0.000 0.261 35 L C 1.031 177.946 176.870 0.074 0.000 1.179 35 L CA -0.390 54.302 54.840 -0.247 0.000 0.813 35 L CB 0.385 42.241 42.059 -0.339 0.000 1.110 35 L HN 0.997 nan 8.230 nan 0.000 0.466 36 H N 0.239 119.560 119.070 0.418 0.000 3.024 36 H HA 0.284 4.840 4.556 0.000 0.000 0.305 36 H C 0.462 175.919 175.328 0.215 0.000 1.506 36 H CA -0.969 55.224 56.048 0.241 0.000 1.324 36 H CB 1.173 31.040 29.762 0.174 0.000 1.925 36 H HN 0.255 nan 8.280 nan 0.000 0.661 37 L N 0.865 122.313 121.223 0.375 0.000 2.127 37 L HA -0.077 4.263 4.340 0.000 0.000 0.211 37 L C 2.734 179.810 176.870 0.343 0.000 1.089 37 L CA 2.122 57.132 54.840 0.284 0.000 0.757 37 L CB -1.259 40.798 42.059 -0.004 0.000 0.899 37 L HN 0.984 nan 8.230 nan 0.000 0.434 38 G N -1.638 107.445 108.800 0.471 0.000 2.440 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 38 G C 1.421 176.330 174.900 0.015 0.000 1.154 38 G CA 1.049 46.289 45.100 0.235 0.000 0.767 38 G HN 0.486 nan 8.290 nan 0.000 0.552 39 H N -0.563 118.506 119.070 -0.002 0.000 2.389 39 H HA 0.089 4.645 4.556 0.000 0.000 0.299 39 H C 2.500 177.821 175.328 -0.012 0.000 1.081 39 H CA 0.656 56.664 56.048 -0.066 0.000 1.345 39 H CB -0.028 29.639 29.762 -0.159 0.000 1.393 39 H HN 0.109 nan 8.280 nan 0.000 0.520 40 L N 0.532 121.846 121.223 0.152 0.000 1.955 40 L HA -0.181 4.160 4.340 0.000 0.000 0.213 40 L C 2.483 179.330 176.870 -0.037 0.000 1.072 40 L CA 2.026 56.918 54.840 0.087 0.000 0.755 40 L CB -1.253 40.916 42.059 0.183 0.000 0.888 40 L HN 0.378 nan 8.230 nan 0.000 0.432 41 A N -0.757 122.005 122.820 -0.096 0.000 1.969 41 A HA -0.071 4.249 4.320 0.000 0.000 0.218 41 A C 2.306 179.814 177.584 -0.125 0.000 1.169 41 A CA 1.448 53.320 52.037 -0.275 0.000 0.635 41 A CB -1.045 17.716 19.000 -0.397 0.000 0.810 41 A HN 0.523 nan 8.150 nan 0.000 0.445 42 G N -0.902 107.871 108.800 -0.046 0.000 2.408 42 G HA2 0.000 3.960 3.960 0.000 0.000 0.217 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.217 42 G C 1.403 176.291 174.900 -0.019 0.000 1.150 42 G CA 2.213 47.298 45.100 -0.026 0.000 0.776 42 G HN 1.204 nan 8.290 nan 0.000 0.542 43 S N -1.965 113.728 115.700 -0.012 0.000 2.707 43 S HA 0.077 4.547 4.470 0.000 0.000 0.224 43 S C 1.812 176.390 174.600 -0.037 0.000 0.931 43 S CA 0.321 58.509 58.200 -0.020 0.000 1.243 43 S CB -0.332 62.868 63.200 -0.000 0.000 0.949 43 S HN 0.113 nan 8.310 nan 0.000 0.384 44 L N 2.649 123.860 121.223 -0.020 0.000 2.010 44 L HA -0.278 4.062 4.340 0.000 0.000 0.219 44 L C 3.009 179.842 176.870 -0.061 0.000 1.077 44 L CA 2.628 57.439 54.840 -0.048 0.000 0.773 44 L CB -0.879 41.179 42.059 -0.003 0.000 0.892 44 L HN 0.648 nan 8.230 nan 0.000 0.436 45 Q N -0.677 119.090 119.800 -0.055 0.000 2.364 45 Q HA -0.194 4.146 4.340 0.000 0.000 0.207 45 Q C 1.746 177.707 176.000 -0.064 0.000 0.970 45 Q CA 1.621 57.387 55.803 -0.062 0.000 0.888 45 Q CB -0.584 28.105 28.738 -0.081 0.000 0.951 45 Q HN 0.621 nan 8.270 nan 0.000 0.469 46 N N 1.069 119.731 118.700 -0.064 0.000 2.207 46 N HA -0.118 4.622 4.740 0.000 0.000 0.182 46 N C 1.500 176.977 175.510 -0.054 0.000 1.020 46 N CA 0.814 53.830 53.050 -0.056 0.000 0.858 46 N CB 0.197 38.655 38.487 -0.049 0.000 0.991 46 N HN 0.193 nan 8.380 nan 0.000 0.427 47 R N 0.343 120.802 120.500 -0.068 0.000 2.148 47 R HA 0.057 4.397 4.340 0.000 0.000 0.223 47 R C 2.199 178.454 176.300 -0.074 0.000 1.088 47 R CA 0.366 56.420 56.100 -0.077 0.000 0.985 47 R CB -0.576 29.655 30.300 -0.115 0.000 0.880 47 R HN 0.043 nan 8.270 nan 0.000 0.451 48 V N 1.288 121.158 119.914 -0.073 0.000 2.469 48 V HA -0.243 3.878 4.120 0.000 0.000 0.251 48 V C 2.110 178.176 176.094 -0.047 0.000 1.064 48 V CA 1.859 64.122 62.300 -0.061 0.000 1.066 48 V CB -0.393 31.399 31.823 -0.053 0.000 0.667 48 V HN 0.302 nan 8.190 nan 0.000 0.461 49 R N -0.192 120.282 120.500 -0.044 0.000 2.173 49 R HA 0.078 4.418 4.340 0.000 0.000 0.208 49 R C 1.892 178.175 176.300 -0.029 0.000 1.035 49 R CA 0.776 56.855 56.100 -0.034 0.000 1.004 49 R CB -0.139 30.141 30.300 -0.033 0.000 0.917 49 R HN 0.574 nan 8.270 nan 0.000 0.462 50 L N -0.919 120.285 121.223 -0.032 0.000 2.592 50 L HA 0.182 4.522 4.340 0.000 0.000 0.227 50 L C 1.915 178.771 176.870 -0.024 0.000 1.127 50 L CA 0.950 55.776 54.840 -0.023 0.000 0.884 50 L CB -0.336 41.711 42.059 -0.021 0.000 1.065 50 L HN -0.048 nan 8.230 nan 0.000 0.457 51 Q N 1.414 121.194 119.800 -0.034 0.000 2.291 51 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 51 Q C 0.422 176.405 176.000 -0.028 0.000 0.970 51 Q CA 1.795 57.576 55.803 -0.038 0.000 0.876 51 Q CB 0.078 28.788 28.738 -0.048 0.000 0.935 51 Q HN 0.845 nan 8.270 nan 0.000 0.455 52 D N -1.607 118.780 120.400 -0.022 0.000 2.469 52 D HA 0.026 4.666 4.640 0.000 0.000 0.215 52 D C 0.568 176.862 176.300 -0.010 0.000 1.154 52 D CA -0.063 53.928 54.000 -0.016 0.000 0.832 52 D CB 0.434 41.225 40.800 -0.016 0.000 1.008 52 D HN 0.089 nan 8.370 nan 0.000 0.506 53 E N 0.324 120.518 120.200 -0.009 0.000 2.603 53 E HA 0.572 4.922 4.350 0.000 0.000 0.211 53 E C -0.407 176.195 176.600 0.003 0.000 0.995 53 E CA -0.295 56.103 56.400 -0.004 0.000 0.990 53 E CB 0.539 30.235 29.700 -0.007 0.000 1.036 53 E HN 0.322 nan 8.360 nan 0.000 0.475 54 A N -0.146 122.677 122.820 0.005 0.000 2.410 54 A HA 0.512 4.832 4.320 0.000 0.000 0.300 54 A C -1.537 176.062 177.584 0.026 0.000 1.077 54 A CA -0.778 51.271 52.037 0.020 0.000 0.610 54 A CB 0.469 19.483 19.000 0.023 0.000 1.371 54 A HN 0.030 nan 8.150 nan 0.000 0.510 55 E N 0.301 120.538 120.200 0.062 0.000 2.028 55 E HA 0.517 4.867 4.350 0.000 0.000 0.266 55 E C -1.176 175.504 176.600 0.133 0.000 0.962 55 E CA -0.292 56.158 56.400 0.085 0.000 0.784 55 E CB 0.750 30.555 29.700 0.176 0.000 1.114 55 E HN 0.652 nan 8.360 nan 0.000 0.414 56 L N 5.492 126.719 121.223 0.006 0.000 2.281 56 L HA 0.454 4.794 4.340 0.000 0.000 0.285 56 L C -1.486 175.314 176.870 -0.116 0.000 1.074 56 L CA 0.279 55.119 54.840 -0.000 0.000 0.817 56 L CB 0.063 42.087 42.059 -0.058 0.000 1.168 56 L HN 0.459 nan 8.230 nan 0.000 0.434 57 F N 4.823 124.678 119.950 -0.159 0.000 2.458 57 F HA 0.563 5.090 4.527 0.000 0.000 0.336 57 F C -0.180 175.472 175.800 -0.247 0.000 1.114 57 F CA -0.884 56.965 58.000 -0.253 0.000 0.987 57 F CB 1.983 40.741 39.000 -0.403 0.000 1.130 57 F HN 0.324 nan 8.300 nan 0.000 0.458 58 V N 2.956 122.806 119.914 -0.107 0.000 2.376 58 V HA 0.581 4.701 4.120 0.000 0.000 0.287 58 V C -1.034 175.040 176.094 -0.032 0.000 1.015 58 V CA -0.905 61.340 62.300 -0.092 0.000 0.834 58 V CB 1.282 32.986 31.823 -0.197 0.000 1.001 58 V HN 0.631 nan 8.190 nan 0.000 0.428 59 L N 6.159 127.368 121.223 -0.022 0.000 2.264 59 L HA 0.546 4.886 4.340 0.000 0.000 0.289 59 L C -0.232 176.666 176.870 0.047 0.000 1.044 59 L CA -0.180 54.652 54.840 -0.014 0.000 0.807 59 L CB 1.044 43.097 42.059 -0.010 0.000 1.192 59 L HN 0.734 nan 8.230 nan 0.000 0.425 60 L N 6.616 127.849 121.223 0.017 0.000 2.334 60 L HA 0.328 4.668 4.340 0.000 0.000 0.286 60 L C 0.868 177.729 176.870 -0.014 0.000 1.108 60 L CA -0.394 54.431 54.840 -0.026 0.000 0.875 60 L CB 0.731 42.736 42.059 -0.092 0.000 1.246 60 L HN 0.865 nan 8.230 nan 0.000 0.439 61 A N 1.582 124.399 122.820 -0.004 0.000 3.046 61 A HA -0.055 4.265 4.320 0.000 0.000 0.259 61 A C 1.369 178.943 177.584 -0.018 0.000 1.843 61 A CA -0.174 51.864 52.037 0.002 0.000 1.451 61 A CB -0.473 18.529 19.000 0.004 0.000 1.025 61 A HN 0.752 nan 8.150 nan 0.000 0.625 62 D N 0.680 121.071 120.400 -0.015 0.000 2.126 62 D HA -0.179 4.461 4.640 0.000 0.000 0.190 62 D C 1.722 178.024 176.300 0.003 0.000 1.001 62 D CA 2.100 56.090 54.000 -0.017 0.000 0.841 62 D CB 0.110 40.905 40.800 -0.009 0.000 0.949 62 D HN 0.260 nan 8.370 nan 0.000 0.446 63 V N 0.348 120.273 119.914 0.019 0.000 2.358 63 V HA -0.187 3.933 4.120 0.000 0.000 0.246 63 V C 2.629 178.753 176.094 0.049 0.000 1.047 63 V CA 1.826 64.149 62.300 0.037 0.000 1.035 63 V CB -0.634 31.209 31.823 0.033 0.000 0.658 63 V HN 0.310 nan 8.190 nan 0.000 0.452 64 Q N -0.210 119.607 119.800 0.028 0.000 2.226 64 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 64 Q C 2.226 178.231 176.000 0.009 0.000 0.975 64 Q CA 1.502 57.310 55.803 0.010 0.000 0.866 64 Q CB -0.192 28.520 28.738 -0.044 0.000 0.915 64 Q HN 0.660 nan 8.270 nan 0.000 0.440 65 A N 0.499 123.314 122.820 -0.009 0.000 1.972 65 A HA -0.131 4.189 4.320 0.000 0.000 0.219 65 A C 1.834 179.456 177.584 0.064 0.000 1.169 65 A CA 0.828 52.837 52.037 -0.045 0.000 0.635 65 A CB -0.359 18.567 19.000 -0.123 0.000 0.810 65 A HN 0.390 nan 8.150 nan 0.000 0.446 66 L N 0.754 122.046 121.223 0.116 0.000 2.465 66 L HA -0.080 4.260 4.340 0.000 0.000 0.224 66 L C 2.655 179.734 176.870 0.349 0.000 1.145 66 L CA 2.106 57.074 54.840 0.214 0.000 0.834 66 L CB -1.754 40.412 42.059 0.178 0.000 0.944 66 L HN 0.701 nan 8.230 nan 0.000 0.451 67 T N -4.856 109.891 114.554 0.321 0.000 3.007 67 T HA -0.124 4.226 4.350 0.000 0.000 0.270 67 T C 1.392 176.450 174.700 0.596 0.000 1.107 67 T CA 1.217 63.579 62.100 0.438 0.000 1.118 67 T CB 0.122 69.228 68.868 0.396 0.000 0.889 67 T HN 0.110 nan 8.240 nan 0.000 0.506 68 D N 0.171 120.863 120.400 0.487 0.000 2.514 68 D HA 0.119 4.759 4.640 0.000 0.000 0.249 68 D C 1.031 177.420 176.300 0.148 0.000 1.036 68 D CA 0.325 54.564 54.000 0.398 0.000 0.911 68 D CB 0.302 41.410 40.800 0.513 0.000 1.145 68 D HN 0.597 nan 8.370 nan 0.000 0.495 69 H N 0.078 119.122 119.070 -0.044 0.000 2.467 69 H HA 0.125 4.681 4.556 0.000 0.000 0.275 69 H C 0.582 175.806 175.328 -0.173 0.000 1.131 69 H CA -0.217 55.726 56.048 -0.176 0.000 0.989 69 H CB 0.030 29.748 29.762 -0.072 0.000 1.696 69 H HN 0.162 nan 8.280 nan 0.000 0.574 70 F N 1.364 121.400 119.950 0.143 0.000 2.373 70 F HA -0.124 4.403 4.527 0.000 0.000 0.300 70 F C 1.465 177.303 175.800 0.064 0.000 1.080 70 F CA 0.626 58.681 58.000 0.092 0.000 1.417 70 F CB -0.105 38.940 39.000 0.076 0.000 1.070 70 F HN 0.074 nan 8.300 nan 0.000 0.546 71 D N 0.133 120.319 120.400 -0.355 0.000 2.398 71 D HA 0.064 4.704 4.640 0.000 0.000 0.210 71 D C 0.558 176.803 176.300 -0.092 0.000 1.094 71 D CA -0.116 53.807 54.000 -0.128 0.000 0.839 71 D CB -0.325 40.347 40.800 -0.215 0.000 0.963 71 D HN 0.379 nan 8.370 nan 0.000 0.506 72 R N 0.871 121.325 120.500 -0.077 0.000 2.795 72 R HA 0.247 4.587 4.340 0.000 0.000 0.320 72 R C -1.857 174.469 176.300 0.044 0.000 1.223 72 R CA -1.028 55.063 56.100 -0.014 0.000 1.305 72 R CB 1.098 31.383 30.300 -0.025 0.000 1.318 72 R HN 0.026 nan 8.270 nan 0.000 0.636 73 P HA -0.227 nan 4.420 nan 0.000 0.216 73 P C 0.506 177.826 177.300 0.033 0.000 1.150 73 P CA 1.319 64.450 63.100 0.051 0.000 0.843 73 P CB 0.470 32.204 31.700 0.056 0.000 0.787 74 E N 0.315 120.531 120.200 0.027 0.000 2.085 74 E HA -0.210 4.140 4.350 0.000 0.000 0.194 74 E C 2.233 178.843 176.600 0.016 0.000 0.994 74 E CA 0.970 57.380 56.400 0.017 0.000 0.801 74 E CB -0.680 29.028 29.700 0.014 0.000 0.743 74 E HN 0.397 nan 8.360 nan 0.000 0.453 75 Q N 0.531 120.348 119.800 0.029 0.000 2.077 75 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 75 Q C 2.363 178.366 176.000 0.004 0.000 0.989 75 Q CA 1.578 57.402 55.803 0.036 0.000 0.853 75 Q CB -0.013 28.785 28.738 0.099 0.000 0.907 75 Q HN 0.158 nan 8.270 nan 0.000 0.418 76 V N 0.819 120.731 119.914 -0.003 0.000 2.270 76 V HA -0.266 3.854 4.120 0.000 0.000 0.245 76 V C 2.554 178.624 176.094 -0.039 0.000 1.043 76 V CA 2.092 64.364 62.300 -0.046 0.000 1.014 76 V CB -0.803 30.997 31.823 -0.038 0.000 0.645 76 V HN 0.394 nan 8.190 nan 0.000 0.447 77 R N 0.640 121.130 120.500 -0.018 0.000 2.112 77 R HA -0.271 4.069 4.340 0.000 0.000 0.242 77 R C 2.249 178.533 176.300 -0.027 0.000 1.137 77 R CA 2.548 58.637 56.100 -0.019 0.000 0.944 77 R CB -0.419 29.878 30.300 -0.005 0.000 0.857 77 R HN 0.649 nan 8.270 nan 0.000 0.435 78 E N -0.059 120.128 120.200 -0.022 0.000 2.118 78 E HA -0.160 4.190 4.350 0.000 0.000 0.195 78 E C 1.601 178.176 176.600 -0.042 0.000 0.992 78 E CA 1.117 57.502 56.400 -0.024 0.000 0.804 78 E CB -0.140 29.552 29.700 -0.014 0.000 0.741 78 E HN 0.474 nan 8.360 nan 0.000 0.458 79 N N 0.404 119.071 118.700 -0.055 0.000 2.461 79 N HA -0.031 4.709 4.740 0.000 0.000 0.188 79 N C 1.592 177.032 175.510 -0.117 0.000 1.134 79 N CA 0.230 53.231 53.050 -0.082 0.000 0.878 79 N CB 0.553 38.989 38.487 -0.085 0.000 0.972 79 N HN 0.022 nan 8.380 nan 0.000 0.456 80 V N 0.968 120.820 119.914 -0.103 0.000 2.270 80 V HA -0.172 3.948 4.120 0.000 0.000 0.245 80 V C 2.257 178.267 176.094 -0.140 0.000 1.043 80 V CA 1.133 63.357 62.300 -0.126 0.000 1.014 80 V CB -0.274 31.496 31.823 -0.088 0.000 0.645 80 V HN 0.178 nan 8.190 nan 0.000 0.447 81 L N 0.316 121.483 121.223 -0.093 0.000 2.141 81 L HA -0.018 4.322 4.340 0.000 0.000 0.209 81 L C 2.534 179.348 176.870 -0.093 0.000 1.094 81 L CA 2.058 56.853 54.840 -0.075 0.000 0.763 81 L CB -1.445 40.591 42.059 -0.038 0.000 0.908 81 L HN 0.301 nan 8.230 nan 0.000 0.437 82 A N -1.241 121.521 122.820 -0.098 0.000 1.877 82 A HA -0.150 4.170 4.320 0.000 0.000 0.216 82 A C 2.360 179.850 177.584 -0.157 0.000 1.186 82 A CA 1.942 53.920 52.037 -0.097 0.000 0.620 82 A CB -0.844 18.110 19.000 -0.078 0.000 0.822 82 A HN 0.205 nan 8.150 nan 0.000 0.443 83 V N -0.258 119.513 119.914 -0.238 0.000 2.548 83 V HA -0.163 3.957 4.120 0.000 0.000 0.249 83 V C 2.995 178.739 176.094 -0.584 0.000 1.055 83 V CA 1.615 63.677 62.300 -0.397 0.000 1.065 83 V CB -1.019 30.523 31.823 -0.468 0.000 0.681 83 V HN 0.612 nan 8.190 nan 0.000 0.462 84 A N -0.345 122.212 122.820 -0.437 0.000 1.902 84 A HA -0.174 4.146 4.320 0.000 0.000 0.217 84 A C 2.271 179.792 177.584 -0.105 0.000 1.181 84 A CA 1.789 53.666 52.037 -0.266 0.000 0.623 84 A CB -0.512 18.448 19.000 -0.067 0.000 0.818 84 A HN 0.462 nan 8.150 nan 0.000 0.443 85 L N -0.600 120.547 121.223 -0.127 0.000 2.046 85 L HA -0.188 4.152 4.340 0.000 0.000 0.208 85 L C 1.817 178.630 176.870 -0.094 0.000 1.077 85 L CA 2.080 56.849 54.840 -0.118 0.000 0.747 85 L CB -0.572 41.449 42.059 -0.063 0.000 0.896 85 L HN 0.356 nan 8.230 nan 0.000 0.432 86 D N -0.645 119.706 120.400 -0.083 0.000 2.117 86 D HA -0.241 4.399 4.640 0.000 0.000 0.197 86 D C 2.072 178.425 176.300 0.089 0.000 0.987 86 D CA 1.403 55.393 54.000 -0.017 0.000 0.829 86 D CB -0.285 40.484 40.800 -0.051 0.000 0.961 86 D HN 0.461 nan 8.370 nan 0.000 0.460 87 Y N 0.708 120.959 120.300 -0.081 0.000 2.128 87 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 87 Y C 2.608 178.410 175.900 -0.163 0.000 1.154 87 Y CA 0.282 58.343 58.100 -0.065 0.000 1.149 87 Y CB -0.120 38.375 38.460 0.058 0.000 0.976 87 Y HN -0.054 nan 8.280 nan 0.000 0.505 88 L N -0.608 120.528 121.223 -0.145 0.000 2.056 88 L HA -0.216 4.124 4.340 0.000 0.000 0.207 88 L C 2.760 179.511 176.870 -0.199 0.000 1.078 88 L CA 0.943 55.506 54.840 -0.462 0.000 0.749 88 L CB -0.735 40.639 42.059 -1.140 0.000 0.901 88 L HN 0.169 nan 8.230 nan 0.000 0.433 89 A N -0.002 122.767 122.820 -0.086 0.000 2.015 89 A HA -0.064 4.256 4.320 0.000 0.000 0.219 89 A C 2.406 180.003 177.584 0.023 0.000 1.163 89 A CA 1.463 53.514 52.037 0.024 0.000 0.646 89 A CB -0.534 18.488 19.000 0.036 0.000 0.806 89 A HN 0.389 nan 8.150 nan 0.000 0.448 90 A N -1.953 120.874 122.820 0.012 0.000 2.167 90 A HA 0.395 4.715 4.320 0.000 0.000 0.214 90 A C 1.701 179.281 177.584 -0.008 0.000 1.151 90 A CA 1.385 53.431 52.037 0.015 0.000 0.735 90 A CB -0.627 18.388 19.000 0.025 0.000 0.802 90 A HN 1.785 nan 8.150 nan 0.000 0.467 91 G N -2.323 106.462 108.800 -0.024 0.000 2.175 91 G HA2 -0.087 3.873 3.960 0.000 0.000 0.182 91 G HA3 -0.087 3.873 3.960 0.000 0.000 0.182 91 G C -0.316 174.548 174.900 -0.061 0.000 1.003 91 G CA -0.142 44.939 45.100 -0.031 0.000 0.666 91 G HN 0.252 nan 8.290 nan 0.000 0.506 92 L N 2.295 123.461 121.223 -0.095 0.000 2.283 92 L HA 0.486 4.826 4.340 0.000 0.000 0.287 92 L C 0.179 176.945 176.870 -0.174 0.000 1.073 92 L CA -0.875 53.898 54.840 -0.111 0.000 0.822 92 L CB 1.016 43.018 42.059 -0.096 0.000 1.186 92 L HN 0.274 nan 8.230 nan 0.000 0.436 93 D N 6.294 126.628 120.400 -0.109 0.000 2.348 93 D HA 0.154 4.794 4.640 0.000 0.000 0.253 93 D C -1.785 174.456 176.300 -0.097 0.000 1.161 93 D CA -1.877 52.062 54.000 -0.103 0.000 0.876 93 D CB 1.676 42.449 40.800 -0.045 0.000 1.160 93 D HN 0.263 nan 8.370 nan 0.000 0.459 94 P HA -0.089 nan 4.420 nan 0.000 0.225 94 P C 0.544 177.903 177.300 0.099 0.000 1.148 94 P CA 0.967 64.072 63.100 0.009 0.000 0.779 94 P CB 0.307 31.979 31.700 -0.046 0.000 0.780 95 Q N -1.214 118.603 119.800 0.029 0.000 2.403 95 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 95 Q C 1.294 177.294 176.000 0.000 0.000 0.932 95 Q CA 0.850 56.664 55.803 0.019 0.000 0.945 95 Q CB 0.062 28.804 28.738 0.007 0.000 1.045 95 Q HN 0.228 nan 8.270 nan 0.000 0.511 96 K N -1.577 118.821 120.400 -0.002 0.000 2.529 96 K HA 0.137 4.457 4.320 0.000 0.000 0.215 96 K C 0.072 176.639 176.600 -0.055 0.000 1.286 96 K CA 0.280 56.549 56.287 -0.029 0.000 0.997 96 K CB 1.416 33.899 32.500 -0.027 0.000 1.063 96 K HN 0.012 nan 8.250 nan 0.000 0.590 97 T N 0.282 114.828 114.554 -0.013 0.000 2.863 97 T HA 0.310 4.660 4.350 0.000 0.000 0.285 97 T C -0.696 173.936 174.700 -0.113 0.000 1.009 97 T CA -0.430 61.634 62.100 -0.060 0.000 0.989 97 T CB 1.768 70.649 68.868 0.022 0.000 1.004 97 T HN -0.132 nan 8.240 nan 0.000 0.455 98 T N 3.841 118.164 114.554 -0.385 0.000 2.781 98 T HA 0.367 4.717 4.350 0.000 0.000 0.305 98 T C -0.099 174.331 174.700 -0.450 0.000 1.001 98 T CA -0.472 61.325 62.100 -0.506 0.000 0.950 98 T CB -0.149 68.155 68.868 -0.939 0.000 0.955 98 T HN 0.852 nan 8.240 nan 0.000 0.471 99 C N 5.443 124.410 119.300 -0.555 0.000 2.347 99 C HA 0.699 5.160 4.460 0.000 0.000 0.353 99 C C -0.052 174.740 174.990 -0.330 0.000 1.273 99 C CA -0.228 58.480 59.018 -0.518 0.000 1.861 99 C CB -1.256 25.822 27.740 -1.103 0.000 2.420 99 C HN 0.710 nan 8.230 nan 0.000 0.542 100 V N 6.871 126.676 119.914 -0.181 0.000 2.588 100 V HA 0.401 4.521 4.120 0.000 0.000 0.304 100 V C -0.063 176.008 176.094 -0.037 0.000 1.042 100 V CA -0.596 61.654 62.300 -0.083 0.000 0.877 100 V CB 1.653 33.465 31.823 -0.019 0.000 0.996 100 V HN 0.690 nan 8.190 nan 0.000 0.425 101 V N 5.063 124.964 119.914 -0.022 0.000 2.368 101 V HA 0.186 4.306 4.120 0.000 0.000 0.266 101 V C 1.242 177.356 176.094 0.033 0.000 1.045 101 V CA 0.402 62.694 62.300 -0.013 0.000 0.899 101 V CB 1.182 32.989 31.823 -0.028 0.000 1.006 101 V HN 1.070 nan 8.190 nan 0.000 0.470 102 Q N 4.040 123.867 119.800 0.045 0.000 2.112 102 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 102 Q C 2.027 178.051 176.000 0.040 0.000 0.987 102 Q CA 2.529 58.373 55.803 0.070 0.000 0.858 102 Q CB -0.002 28.772 28.738 0.059 0.000 0.905 102 Q HN 1.079 nan 8.270 nan 0.000 0.420 103 S N -0.852 114.861 115.700 0.021 0.000 2.474 103 S HA 0.017 4.488 4.470 0.000 0.000 0.235 103 S C 1.652 176.257 174.600 0.009 0.000 0.997 103 S CA 0.672 58.879 58.200 0.012 0.000 0.949 103 S CB 0.036 63.242 63.200 0.010 0.000 0.766 103 S HN 0.436 nan 8.310 nan 0.000 0.517 104 A N 0.580 123.408 122.820 0.014 0.000 2.307 104 A HA 0.547 4.867 4.320 0.000 0.000 0.218 104 A C 0.562 178.155 177.584 0.016 0.000 1.228 104 A CA -0.099 51.945 52.037 0.012 0.000 0.857 104 A CB 0.060 19.066 19.000 0.010 0.000 0.897 104 A HN 0.408 nan 8.150 nan 0.000 0.495 105 V N 1.676 121.601 119.914 0.018 0.000 2.260 105 V HA 0.187 4.308 4.120 0.000 0.000 0.263 105 V C -1.754 174.316 176.094 -0.041 0.000 1.036 105 V CA -0.899 61.401 62.300 -0.000 0.000 0.874 105 V CB 1.131 32.976 31.823 0.037 0.000 1.116 105 V HN 0.281 nan 8.190 nan 0.000 0.454 106 P HA -0.119 nan 4.420 nan 0.000 0.225 106 P C 1.077 178.315 177.300 -0.104 0.000 1.148 106 P CA 0.943 64.006 63.100 -0.062 0.000 0.779 106 P CB 0.706 32.380 31.700 -0.045 0.000 0.780 107 E N 0.103 120.231 120.200 -0.120 0.000 2.160 107 E HA -0.119 4.231 4.350 0.000 0.000 0.195 107 E C 2.118 178.581 176.600 -0.228 0.000 0.991 107 E CA 0.883 57.182 56.400 -0.167 0.000 0.810 107 E CB -0.957 28.637 29.700 -0.176 0.000 0.742 107 E HN 0.304 nan 8.360 nan 0.000 0.466 108 L N -0.261 120.834 121.223 -0.213 0.000 2.093 108 L HA -0.116 4.224 4.340 0.000 0.000 0.208 108 L C 2.376 179.127 176.870 -0.200 0.000 1.085 108 L CA 1.117 55.823 54.840 -0.222 0.000 0.755 108 L CB -0.564 41.410 42.059 -0.143 0.000 0.904 108 L HN 0.158 nan 8.230 nan 0.000 0.435 109 A N -0.149 122.577 122.820 -0.157 0.000 1.929 109 A HA -0.219 4.101 4.320 0.000 0.000 0.216 109 A C 2.287 179.728 177.584 -0.237 0.000 1.176 109 A CA 1.520 53.468 52.037 -0.147 0.000 0.628 109 A CB -0.441 18.500 19.000 -0.098 0.000 0.816 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 E N -0.534 119.494 120.200 -0.287 0.000 2.085 110 E HA -0.215 4.135 4.350 0.000 0.000 0.194 110 E C 1.829 177.988 176.600 -0.735 0.000 0.994 110 E CA 1.468 57.590 56.400 -0.463 0.000 0.801 110 E CB -0.172 29.322 29.700 -0.344 0.000 0.743 110 E HN 0.440 nan 8.360 nan 0.000 0.453 111 L N 0.704 121.612 121.223 -0.525 0.000 2.217 111 L HA -0.051 4.289 4.340 0.000 0.000 0.211 111 L C 2.117 178.658 176.870 -0.549 0.000 1.107 111 L CA 1.657 56.160 54.840 -0.562 0.000 0.783 111 L CB -0.460 41.245 42.059 -0.591 0.000 0.919 111 L HN 0.073 nan 8.230 nan 0.000 0.442 112 T N -1.291 113.045 114.554 -0.363 0.000 2.777 112 T HA -0.137 4.213 4.350 0.000 0.000 0.266 112 T C 1.975 176.635 174.700 -0.067 0.000 1.040 112 T CA 1.575 63.583 62.100 -0.152 0.000 1.141 112 T CB -0.286 68.533 68.868 -0.081 0.000 0.868 112 T HN 0.180 nan 8.240 nan 0.000 0.444 113 V N 0.527 120.330 119.914 -0.184 0.000 2.343 113 V HA -0.201 3.919 4.120 0.000 0.000 0.247 113 V C 2.051 178.176 176.094 0.053 0.000 1.051 113 V CA 1.608 63.846 62.300 -0.103 0.000 1.036 113 V CB -0.845 30.855 31.823 -0.205 0.000 0.654 113 V HN 0.636 nan 8.190 nan 0.000 0.451 114 Y N -1.903 118.429 120.300 0.054 0.000 2.181 114 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 114 Y C 2.456 178.554 175.900 0.329 0.000 1.146 114 Y CA 1.061 59.245 58.100 0.140 0.000 1.164 114 Y CB -0.358 38.164 38.460 0.103 0.000 0.982 114 Y HN 0.169 nan 8.280 nan 0.000 0.515 115 F N 0.133 120.220 119.950 0.229 0.000 2.269 115 F HA -0.186 4.341 4.527 0.000 0.000 0.301 115 F C 2.010 177.883 175.800 0.121 0.000 1.082 115 F CA 0.838 58.942 58.000 0.174 0.000 1.360 115 F CB -1.052 38.004 39.000 0.092 0.000 1.041 115 F HN 0.072 nan 8.300 nan 0.000 0.512 116 L N -0.505 120.891 121.223 0.287 0.000 2.265 116 L HA -0.234 4.106 4.340 0.000 0.000 0.215 116 L C 1.553 178.513 176.870 0.150 0.000 1.117 116 L CA 1.175 56.120 54.840 0.175 0.000 0.782 116 L CB -0.684 41.456 42.059 0.135 0.000 0.914 116 L HN 0.200 nan 8.230 nan 0.000 0.441 117 N N -0.371 118.441 118.700 0.187 0.000 2.463 117 N HA -0.014 4.726 4.740 0.000 0.000 0.181 117 N C 1.274 176.846 175.510 0.105 0.000 1.078 117 N CA 0.312 53.449 53.050 0.146 0.000 0.902 117 N CB 0.184 38.777 38.487 0.177 0.000 0.970 117 N HN 0.330 nan 8.380 nan 0.000 0.451 118 L N 0.431 121.716 121.223 0.103 0.000 2.628 118 L HA 0.293 4.633 4.340 0.000 0.000 0.229 118 L C 0.043 176.885 176.870 -0.047 0.000 1.137 118 L CA -0.098 54.753 54.840 0.018 0.000 0.909 118 L CB 0.284 42.345 42.059 0.003 0.000 1.137 118 L HN -0.020 nan 8.230 nan 0.000 0.470 119 V N -0.708 119.196 119.914 -0.016 0.000 3.049 119 V HA 0.506 4.626 4.120 0.000 0.000 0.309 119 V C -0.321 175.783 176.094 0.018 0.000 1.148 119 V CA -0.400 61.874 62.300 -0.043 0.000 0.990 119 V CB 2.688 34.485 31.823 -0.044 0.000 1.039 119 V HN 0.275 nan 8.190 nan 0.000 0.430 120 T N 1.783 116.357 114.554 0.033 0.000 2.934 120 T HA 0.481 4.831 4.350 0.000 0.000 0.283 120 T C 1.000 175.779 174.700 0.131 0.000 1.005 120 T CA 0.011 62.158 62.100 0.079 0.000 1.041 120 T CB 1.570 70.481 68.868 0.072 0.000 1.042 120 T HN 0.510 nan 8.240 nan 0.000 0.505 121 V N 1.894 121.901 119.914 0.155 0.000 2.343 121 V HA -0.164 3.956 4.120 0.000 0.000 0.247 121 V C 2.984 179.228 176.094 0.249 0.000 1.051 121 V CA 2.301 64.753 62.300 0.253 0.000 1.036 121 V CB -1.117 30.830 31.823 0.206 0.000 0.654 121 V HN 1.033 nan 8.190 nan 0.000 0.451 122 S N -1.493 114.305 115.700 0.164 0.000 2.370 122 S HA -0.253 4.218 4.470 0.000 0.000 0.226 122 S C 2.001 176.663 174.600 0.104 0.000 1.033 122 S CA 1.571 59.847 58.200 0.128 0.000 1.011 122 S CB -0.495 62.762 63.200 0.095 0.000 0.852 122 S HN 0.707 nan 8.310 nan 0.000 0.457 123 H N 0.976 120.060 119.070 0.023 0.000 2.357 123 H HA 0.061 4.617 4.556 0.000 0.000 0.301 123 H C 2.006 177.297 175.328 -0.063 0.000 1.082 123 H CA 1.178 57.215 56.048 -0.018 0.000 1.342 123 H CB -0.223 29.520 29.762 -0.031 0.000 1.389 123 H HN 0.310 nan 8.280 nan 0.000 0.511 124 L N 0.322 121.530 121.223 -0.026 0.000 2.131 124 L HA -0.146 4.194 4.340 0.000 0.000 0.210 124 L C 2.833 179.518 176.870 -0.307 0.000 1.092 124 L CA 1.020 55.697 54.840 -0.270 0.000 0.759 124 L CB -0.306 41.467 42.059 -0.477 0.000 0.903 124 L HN 0.168 nan 8.230 nan 0.000 0.435 125 R N 0.745 121.224 120.500 -0.035 0.000 2.189 125 R HA -0.177 4.164 4.340 0.000 0.000 0.223 125 R C 2.112 178.414 176.300 0.003 0.000 1.092 125 R CA 1.140 57.310 56.100 0.116 0.000 0.989 125 R CB 0.066 30.499 30.300 0.222 0.000 0.876 125 R HN 0.564 nan 8.270 nan 0.000 0.457 126 Q N -0.471 119.267 119.800 -0.102 0.000 2.319 126 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 126 Q C -0.220 175.691 176.000 -0.148 0.000 0.896 126 Q CA -0.302 55.431 55.803 -0.116 0.000 0.942 126 Q CB 0.002 28.651 28.738 -0.149 0.000 1.083 126 Q HN 0.042 nan 8.270 nan 0.000 0.510 127 N N 3.324 121.912 118.700 -0.187 0.000 2.429 127 N HA -0.004 4.736 4.740 0.000 0.000 0.271 127 N C -1.445 174.011 175.510 -0.090 0.000 1.272 127 N CA -1.091 51.856 53.050 -0.171 0.000 0.921 127 N CB 1.228 39.576 38.487 -0.232 0.000 1.128 127 N HN 0.113 nan 8.380 nan 0.000 0.481 128 P HA -0.129 nan 4.420 nan 0.000 0.216 128 P C 0.991 178.300 177.300 0.015 0.000 1.150 128 P CA 1.454 64.545 63.100 -0.014 0.000 0.837 128 P CB 0.221 31.913 31.700 -0.013 0.000 0.786 129 T N 0.204 114.763 114.554 0.009 0.000 2.770 129 T HA -0.079 4.272 4.350 0.000 0.000 0.263 129 T C 1.928 176.686 174.700 0.097 0.000 1.039 129 T CA 1.170 63.302 62.100 0.054 0.000 1.142 129 T CB -1.029 67.871 68.868 0.053 0.000 0.868 129 T HN -0.062 nan 8.240 nan 0.000 0.435 130 V N 1.157 121.089 119.914 0.029 0.000 2.515 130 V HA -0.064 4.057 4.120 0.000 0.000 0.250 130 V C 2.388 178.600 176.094 0.197 0.000 1.058 130 V CA 1.792 64.144 62.300 0.086 0.000 1.064 130 V CB -0.429 31.296 31.823 -0.164 0.000 0.675 130 V HN 0.372 nan 8.190 nan 0.000 0.461 131 K N -0.196 120.272 120.400 0.113 0.000 2.026 131 K HA -0.099 4.221 4.320 0.000 0.000 0.208 131 K C 2.178 178.864 176.600 0.144 0.000 1.048 131 K CA 1.554 57.921 56.287 0.133 0.000 0.929 131 K CB -0.415 32.130 32.500 0.076 0.000 0.713 131 K HN 0.559 nan 8.250 nan 0.000 0.439 132 A N 1.185 124.077 122.820 0.120 0.000 1.930 132 A HA -0.173 4.147 4.320 0.000 0.000 0.217 132 A C 1.810 179.476 177.584 0.136 0.000 1.175 132 A CA 1.560 53.661 52.037 0.106 0.000 0.627 132 A CB -0.413 18.638 19.000 0.085 0.000 0.815 132 A HN 0.424 nan 8.150 nan 0.000 0.443 133 E N -0.331 119.997 120.200 0.214 0.000 2.110 133 E HA -0.138 4.212 4.350 0.000 0.000 0.193 133 E C 1.851 178.582 176.600 0.218 0.000 0.988 133 E CA 1.126 57.691 56.400 0.274 0.000 0.804 133 E CB -0.257 29.752 29.700 0.516 0.000 0.745 133 E HN 0.698 nan 8.360 nan 0.000 0.458 134 I N 0.986 121.742 120.570 0.310 0.000 2.202 134 I HA -0.253 3.917 4.170 0.000 0.000 0.242 134 I C 2.551 178.721 176.117 0.089 0.000 1.091 134 I CA 0.892 62.357 61.300 0.275 0.000 1.368 134 I CB -0.296 37.944 38.000 0.398 0.000 1.058 134 I HN 0.084 nan 8.210 nan 0.000 0.410 135 A N -0.027 122.849 122.820 0.094 0.000 1.933 135 A HA -0.288 4.032 4.320 0.000 0.000 0.218 135 A C 2.215 179.792 177.584 -0.012 0.000 1.175 135 A CA 1.825 53.888 52.037 0.044 0.000 0.628 135 A CB -0.575 18.457 19.000 0.054 0.000 0.814 135 A HN 0.384 nan 8.150 nan 0.000 0.444 136 Q N -0.054 119.737 119.800 -0.015 0.000 2.119 136 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 136 Q C 1.792 177.712 176.000 -0.134 0.000 0.972 136 Q CA 1.876 57.650 55.803 -0.047 0.000 0.847 136 Q CB -0.205 28.526 28.738 -0.011 0.000 0.903 136 Q HN 0.683 nan 8.270 nan 0.000 0.433 137 K N -1.548 118.699 120.400 -0.254 0.000 2.432 137 K HA 0.131 4.451 4.320 0.000 0.000 0.196 137 K C 0.814 177.137 176.600 -0.462 0.000 1.038 137 K CA 0.569 56.558 56.287 -0.496 0.000 0.986 137 K CB 0.189 32.075 32.500 -1.024 0.000 0.782 137 K HN 0.370 nan 8.250 nan 0.000 0.485 138 G N 0.804 109.446 108.800 -0.262 0.000 2.143 138 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 138 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 138 G C 0.424 175.297 174.900 -0.046 0.000 0.991 138 G CA 0.333 45.356 45.100 -0.127 0.000 0.689 138 G HN 0.210 nan 8.290 nan 0.000 0.522 139 Y N 0.421 120.713 120.300 -0.013 0.000 2.165 139 Y HA 0.217 4.767 4.550 0.000 0.000 0.286 139 Y C 2.624 178.531 175.900 0.011 0.000 1.155 139 Y CA 1.831 59.929 58.100 -0.003 0.000 1.164 139 Y CB -0.815 37.645 38.460 -0.001 0.000 0.978 139 Y HN 1.338 nan 8.280 nan 0.000 0.513 140 G N -0.187 108.725 108.800 0.187 0.000 2.512 140 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 140 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 140 G C 0.943 175.907 174.900 0.108 0.000 1.199 140 G CA 0.277 45.445 45.100 0.113 0.000 0.941 140 G HN 0.237 nan 8.290 nan 0.000 0.569 141 E N 1.145 121.379 120.200 0.057 0.000 2.435 141 E HA 0.027 4.377 4.350 0.000 0.000 0.195 141 E C 2.065 178.657 176.600 -0.014 0.000 1.029 141 E CA 0.159 56.568 56.400 0.014 0.000 0.865 141 E CB -0.039 29.657 29.700 -0.006 0.000 0.833 141 E HN 0.466 nan 8.360 nan 0.000 0.510 142 R N 0.922 121.432 120.500 0.017 0.000 3.907 142 R HA 0.118 4.458 4.340 0.000 0.000 0.241 142 R C -0.064 176.176 176.300 -0.100 0.000 1.784 142 R CA -0.163 55.926 56.100 -0.019 0.000 1.509 142 R CB -0.061 30.253 30.300 0.024 0.000 1.275 142 R HN -0.142 nan 8.270 nan 0.000 0.642 143 V N 2.500 122.335 119.914 -0.132 0.000 2.572 143 V HA 0.093 4.213 4.120 0.000 0.000 0.291 143 V C -1.745 174.183 176.094 -0.276 0.000 1.039 143 V CA -1.639 60.483 62.300 -0.297 0.000 1.055 143 V CB 0.696 32.521 31.823 0.004 0.000 0.969 143 V HN 0.178 nan 8.190 nan 0.000 0.482 144 P HA 0.129 nan 4.420 nan 0.000 0.265 144 P C 0.679 177.982 177.300 0.004 0.000 1.193 144 P CA 0.151 63.140 63.100 -0.185 0.000 0.765 144 P CB 0.852 32.468 31.700 -0.140 0.000 0.823 145 A N 4.140 126.953 122.820 -0.012 0.000 1.917 145 A HA -0.151 4.169 4.320 0.000 0.000 0.219 145 A C 2.308 180.004 177.584 0.187 0.000 1.182 145 A CA 2.241 54.324 52.037 0.078 0.000 0.633 145 A CB -1.722 17.288 19.000 0.018 0.000 0.819 145 A HN 0.639 nan 8.150 nan 0.000 0.448 146 G N -1.751 107.134 108.800 0.141 0.000 2.422 146 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 146 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 146 G C 1.445 176.513 174.900 0.279 0.000 1.146 146 G CA 1.132 46.339 45.100 0.179 0.000 0.769 146 G HN 0.491 nan 8.290 nan 0.000 0.547 147 F N 0.350 120.427 119.950 0.211 0.000 2.163 147 F HA 0.141 4.668 4.527 0.000 0.000 0.297 147 F C 2.141 178.157 175.800 0.360 0.000 1.094 147 F CA 1.022 59.221 58.000 0.330 0.000 1.290 147 F CB -0.236 38.931 39.000 0.277 0.000 1.017 147 F HN 0.145 nan 8.300 nan 0.000 0.483 148 F N -0.232 119.873 119.950 0.258 0.000 2.216 148 F HA -0.141 4.386 4.527 0.001 0.000 0.300 148 F C 1.658 177.442 175.800 -0.027 0.000 1.085 148 F CA 1.321 59.390 58.000 0.115 0.000 1.326 148 F CB -0.303 38.757 39.000 0.100 0.000 1.027 148 F HN -0.203 nan 8.300 nan 0.000 0.497 149 V N 0.713 120.668 119.914 0.067 0.000 3.647 149 V HA -0.116 4.004 4.120 0.000 0.000 0.279 149 V C 1.510 177.563 176.094 -0.068 0.000 1.314 149 V CA 0.602 62.876 62.300 -0.044 0.000 1.125 149 V CB -1.191 30.706 31.823 0.122 0.000 0.907 149 V HN 0.638 nan 8.190 nan 0.000 0.434 150 Y N 0.911 121.126 120.300 -0.141 0.000 2.256 150 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 150 Y C -0.455 175.382 175.900 -0.106 0.000 1.155 150 Y CA 1.200 59.221 58.100 -0.132 0.000 1.203 150 Y CB -1.953 36.377 38.460 -0.217 0.000 0.980 150 Y HN 0.338 nan 8.280 nan 0.000 0.530 151 P HA -0.210 nan 4.420 nan 0.000 0.219 151 P C 2.008 179.265 177.300 -0.071 0.000 1.146 151 P CA 2.038 64.953 63.100 -0.307 0.000 0.808 151 P CB -0.138 31.305 31.700 -0.429 0.000 0.779 152 V N -2.308 117.580 119.914 -0.043 0.000 2.951 152 V HA -0.068 4.052 4.120 0.000 0.000 0.255 152 V C 2.261 178.442 176.094 0.145 0.000 1.088 152 V CA 2.098 64.440 62.300 0.071 0.000 1.109 152 V CB -1.099 30.775 31.823 0.084 0.000 0.724 152 V HN 0.084 nan 8.190 nan 0.000 0.471 153 S N -0.293 115.468 115.700 0.103 0.000 2.383 153 S HA -0.227 4.243 4.470 0.000 0.000 0.227 153 S C 2.064 176.729 174.600 0.109 0.000 1.026 153 S CA 1.914 60.172 58.200 0.097 0.000 0.981 153 S CB -0.378 62.883 63.200 0.102 0.000 0.818 153 S HN 0.796 nan 8.310 nan 0.000 0.472 154 Q N 0.174 120.054 119.800 0.133 0.000 2.119 154 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 154 Q C 2.526 178.602 176.000 0.128 0.000 0.972 154 Q CA 1.256 57.137 55.803 0.130 0.000 0.847 154 Q CB -0.383 28.443 28.738 0.147 0.000 0.903 154 Q HN 0.718 nan 8.270 nan 0.000 0.433 155 A N 1.074 123.983 122.820 0.149 0.000 1.940 155 A HA -0.173 4.148 4.320 0.000 0.000 0.219 155 A C 2.261 180.043 177.584 0.330 0.000 1.176 155 A CA 1.675 53.837 52.037 0.208 0.000 0.631 155 A CB -0.711 18.398 19.000 0.181 0.000 0.814 155 A HN 0.412 nan 8.150 nan 0.000 0.446 156 A N -0.125 122.841 122.820 0.243 0.000 1.930 156 A HA -0.157 4.163 4.320 0.000 0.000 0.217 156 A C 1.782 179.306 177.584 -0.100 0.000 1.175 156 A CA 1.768 53.751 52.037 -0.090 0.000 0.627 156 A CB -0.515 18.357 19.000 -0.214 0.000 0.815 156 A HN 0.476 nan 8.150 nan 0.000 0.443 157 D N 0.235 120.644 120.400 0.015 0.000 2.092 157 D HA -0.143 4.497 4.640 0.000 0.000 0.193 157 D C 1.922 178.314 176.300 0.154 0.000 0.994 157 D CA 1.363 55.420 54.000 0.094 0.000 0.828 157 D CB -0.384 40.520 40.800 0.174 0.000 0.963 157 D HN 0.509 nan 8.370 nan 0.000 0.450 158 I N 1.223 121.869 120.570 0.126 0.000 2.127 158 I HA -0.279 3.891 4.170 0.000 0.000 0.241 158 I C 2.511 178.656 176.117 0.048 0.000 1.075 158 I CA 1.300 62.663 61.300 0.104 0.000 1.334 158 I CB -0.267 37.783 38.000 0.082 0.000 1.040 158 I HN -0.070 nan 8.210 nan 0.000 0.405 159 A N 0.475 123.314 122.820 0.033 0.000 1.969 159 A HA -0.069 4.251 4.320 0.000 0.000 0.218 159 A C 2.481 179.972 177.584 -0.154 0.000 1.169 159 A CA 1.591 53.614 52.037 -0.023 0.000 0.635 159 A CB -0.692 18.358 19.000 0.082 0.000 0.810 159 A HN 0.453 nan 8.150 nan 0.000 0.445 160 A N -1.337 121.326 122.820 -0.261 0.000 1.969 160 A HA 0.076 4.396 4.320 0.000 0.000 0.218 160 A C 1.704 178.986 177.584 -0.505 0.000 1.169 160 A CA 1.106 52.880 52.037 -0.438 0.000 0.635 160 A CB -0.612 18.029 19.000 -0.599 0.000 0.810 160 A HN 0.504 nan 8.150 nan 0.000 0.445 161 F N -0.621 119.199 119.950 -0.216 0.000 2.765 161 F HA 0.314 4.841 4.527 0.000 0.000 0.302 161 F C 1.803 177.394 175.800 -0.348 0.000 1.111 161 F CA 0.574 58.361 58.000 -0.356 0.000 1.359 161 F CB 0.194 38.895 39.000 -0.499 0.000 1.097 161 F HN 0.351 nan 8.300 nan 0.000 0.577 162 G N 1.155 109.899 108.800 -0.094 0.000 2.179 162 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 162 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 162 G C 0.345 175.206 174.900 -0.064 0.000 1.010 162 G CA -0.015 45.038 45.100 -0.079 0.000 0.736 162 G HN 0.625 nan 8.290 nan 0.000 0.513 163 A N -0.050 122.737 122.820 -0.055 0.000 2.520 163 A HA 0.615 4.936 4.320 0.000 0.000 0.245 163 A C 1.548 179.124 177.584 -0.013 0.000 1.072 163 A CA 1.451 53.464 52.037 -0.041 0.000 0.761 163 A CB 0.259 19.245 19.000 -0.023 0.000 1.004 163 A HN 1.481 nan 8.150 nan 0.000 0.499 164 T N 0.708 115.259 114.554 -0.006 0.000 2.990 164 T HA 0.326 4.676 4.350 0.000 0.000 0.250 164 T C 0.346 175.050 174.700 0.006 0.000 1.041 164 T CA 0.130 62.230 62.100 0.001 0.000 1.010 164 T CB -0.057 68.813 68.868 0.004 0.000 1.003 164 T HN 0.406 nan 8.240 nan 0.000 0.499 165 L N 2.121 123.349 121.223 0.008 0.000 2.376 165 L HA 0.673 5.013 4.340 0.000 0.000 0.275 165 L C -1.683 175.193 176.870 0.010 0.000 0.987 165 L CA -1.022 53.824 54.840 0.009 0.000 0.828 165 L CB 2.221 44.286 42.059 0.011 0.000 1.249 165 L HN -0.019 nan 8.230 nan 0.000 0.409 166 V N 5.610 125.530 119.914 0.010 0.000 2.380 166 V HA 0.317 4.437 4.120 0.000 0.000 0.286 166 V C -2.261 173.839 176.094 0.010 0.000 1.015 166 V CA -1.638 60.669 62.300 0.012 0.000 0.834 166 V CB 1.696 33.530 31.823 0.019 0.000 1.009 166 V HN 0.648 nan 8.190 nan 0.000 0.428 167 P HA 0.121 nan 4.420 nan 0.000 0.264 167 P C -0.778 176.528 177.300 0.011 0.000 1.193 167 P CA 0.374 63.476 63.100 0.003 0.000 0.763 167 P CB 0.940 32.637 31.700 -0.005 0.000 0.810 168 V N 3.949 123.870 119.914 0.011 0.000 2.623 168 V HA 0.703 4.823 4.120 0.000 0.000 0.304 168 V C 0.089 176.193 176.094 0.016 0.000 1.054 168 V CA -0.470 61.840 62.300 0.018 0.000 0.882 168 V CB 1.661 33.495 31.823 0.019 0.000 1.002 168 V HN 0.659 nan 8.190 nan 0.000 0.424 169 G N 3.645 112.459 108.800 0.022 0.000 2.569 169 G HA2 0.217 4.177 3.960 0.000 0.000 0.249 169 G HA3 0.217 4.177 3.960 0.000 0.000 0.249 169 G C 0.378 175.291 174.900 0.022 0.000 1.216 169 G CA 0.282 45.394 45.100 0.020 0.000 0.845 169 G HN 0.898 nan 8.290 nan 0.000 0.568 170 D N 0.142 120.554 120.400 0.020 0.000 2.239 170 D HA -0.124 4.516 4.640 0.000 0.000 0.202 170 D C 1.688 178.002 176.300 0.023 0.000 0.993 170 D CA 1.709 55.721 54.000 0.020 0.000 0.874 170 D CB 0.145 40.957 40.800 0.020 0.000 0.922 170 D HN 0.525 nan 8.370 nan 0.000 0.464 171 D N -0.628 119.790 120.400 0.031 0.000 2.317 171 D HA -0.051 4.589 4.640 0.000 0.000 0.211 171 D C 1.009 177.333 176.300 0.041 0.000 0.966 171 D CA 0.540 54.563 54.000 0.038 0.000 0.876 171 D CB -0.060 40.768 40.800 0.048 0.000 0.927 171 D HN 0.314 nan 8.370 nan 0.000 0.519 172 Q N -0.125 119.699 119.800 0.039 0.000 2.188 172 Q HA 0.271 4.611 4.340 0.000 0.000 0.212 172 Q C 1.396 177.411 176.000 0.026 0.000 0.846 172 Q CA -0.164 55.664 55.803 0.042 0.000 0.989 172 Q CB 0.631 29.401 28.738 0.054 0.000 1.114 172 Q HN 0.305 nan 8.270 nan 0.000 0.488 173 L N 1.684 122.917 121.223 0.017 0.000 2.093 173 L HA -0.092 4.248 4.340 0.000 0.000 0.208 173 L C -0.533 176.338 176.870 0.002 0.000 1.085 173 L CA 1.064 55.910 54.840 0.010 0.000 0.755 173 L CB -1.110 40.953 42.059 0.008 0.000 0.904 173 L HN 0.199 nan 8.230 nan 0.000 0.435 174 P HA -0.272 nan 4.420 nan 0.000 0.216 174 P C 1.750 179.034 177.300 -0.028 0.000 1.153 174 P CA 1.652 64.738 63.100 -0.024 0.000 0.858 174 P CB -0.192 31.482 31.700 -0.044 0.000 0.789 175 M N -0.621 118.963 119.600 -0.027 0.000 2.132 175 M HA -0.095 4.385 4.480 0.000 0.000 0.263 175 M C 2.024 178.320 176.300 -0.006 0.000 1.065 175 M CA 1.423 56.706 55.300 -0.029 0.000 1.122 175 M CB -1.433 31.164 32.600 -0.006 0.000 1.365 175 M HN -0.114 nan 8.290 nan 0.000 0.411 176 L N 0.846 122.072 121.223 0.006 0.000 2.017 176 L HA -0.203 4.137 4.340 0.000 0.000 0.208 176 L C 2.179 179.048 176.870 -0.001 0.000 1.073 176 L CA 1.968 56.813 54.840 0.008 0.000 0.745 176 L CB -1.031 41.034 42.059 0.011 0.000 0.894 176 L HN 0.367 nan 8.230 nan 0.000 0.432 177 E N -0.581 119.618 120.200 -0.001 0.000 2.110 177 E HA -0.301 4.049 4.350 0.000 0.000 0.193 177 E C 1.982 178.579 176.600 -0.004 0.000 0.988 177 E CA 1.198 57.597 56.400 -0.001 0.000 0.804 177 E CB -0.066 29.638 29.700 0.007 0.000 0.745 177 E HN 0.620 nan 8.360 nan 0.000 0.458 178 Q N 0.325 120.124 119.800 -0.001 0.000 2.230 178 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 178 Q C 1.813 177.776 176.000 -0.061 0.000 0.963 178 Q CA 1.242 57.041 55.803 -0.006 0.000 0.866 178 Q CB 0.175 28.920 28.738 0.012 0.000 0.931 178 Q HN 0.131 nan 8.270 nan 0.000 0.452 179 T N 0.361 114.888 114.554 -0.046 0.000 2.737 179 T HA -0.104 4.246 4.350 0.000 0.000 0.265 179 T C 1.627 176.277 174.700 -0.084 0.000 1.038 179 T CA 1.278 63.343 62.100 -0.059 0.000 1.144 179 T CB -0.117 68.750 68.868 -0.001 0.000 0.866 179 T HN 0.327 nan 8.240 nan 0.000 0.434 180 R N 0.722 121.192 120.500 -0.050 0.000 2.105 180 R HA -0.103 4.237 4.340 0.000 0.000 0.239 180 R C 2.546 178.805 176.300 -0.069 0.000 1.135 180 R CA 1.410 57.482 56.100 -0.046 0.000 0.967 180 R CB -0.193 30.091 30.300 -0.026 0.000 0.861 180 R HN 0.342 nan 8.270 nan 0.000 0.442 181 E N 0.942 121.092 120.200 -0.083 0.000 2.047 181 E HA -0.109 4.241 4.350 0.000 0.000 0.191 181 E C 1.776 178.285 176.600 -0.153 0.000 0.987 181 E CA 1.156 57.492 56.400 -0.108 0.000 0.799 181 E CB -0.067 29.560 29.700 -0.121 0.000 0.752 181 E HN 0.232 nan 8.360 nan 0.000 0.449 182 I N -0.344 120.096 120.570 -0.217 0.000 2.179 182 I HA -0.263 3.907 4.170 0.000 0.000 0.242 182 I C 2.226 178.162 176.117 -0.302 0.000 1.088 182 I CA 0.777 61.872 61.300 -0.342 0.000 1.357 182 I CB -0.286 37.356 38.000 -0.596 0.000 1.051 182 I HN 0.052 nan 8.210 nan 0.000 0.409 183 V N 0.814 120.582 119.914 -0.244 0.000 2.332 183 V HA -0.313 3.807 4.120 0.000 0.000 0.248 183 V C 2.655 178.759 176.094 0.018 0.000 1.055 183 V CA 2.040 64.283 62.300 -0.094 0.000 1.038 183 V CB -0.680 31.111 31.823 -0.053 0.000 0.651 183 V HN 0.373 nan 8.190 nan 0.000 0.450 184 R N -0.133 120.353 120.500 -0.023 0.000 2.066 184 R HA -0.082 4.258 4.340 0.000 0.000 0.232 184 R C 2.491 178.789 176.300 -0.004 0.000 1.131 184 R CA 1.492 57.589 56.100 -0.005 0.000 0.955 184 R CB -0.353 29.927 30.300 -0.032 0.000 0.851 184 R HN 0.321 nan 8.270 nan 0.000 0.432 185 R N -0.953 119.523 120.500 -0.040 0.000 2.096 185 R HA -0.142 4.198 4.340 0.000 0.000 0.235 185 R C 2.093 178.358 176.300 -0.060 0.000 1.127 185 R CA 1.536 57.592 56.100 -0.074 0.000 0.968 185 R CB -0.398 29.838 30.300 -0.106 0.000 0.861 185 R HN 0.251 nan 8.270 nan 0.000 0.440 186 F N 2.250 122.144 119.950 -0.094 0.000 2.102 186 F HA -0.172 4.355 4.527 0.000 0.000 0.298 186 F C 1.866 177.682 175.800 0.027 0.000 1.105 186 F CA 1.453 59.472 58.000 0.031 0.000 1.239 186 F CB -0.286 38.821 39.000 0.179 0.000 0.991 186 F HN -0.035 nan 8.300 nan 0.000 0.474 187 N N 0.664 119.575 118.700 0.351 0.000 2.223 187 N HA -0.121 4.619 4.740 0.000 0.000 0.185 187 N C 1.946 177.477 175.510 0.035 0.000 1.016 187 N CA 1.354 54.544 53.050 0.232 0.000 0.863 187 N CB -0.684 37.900 38.487 0.163 0.000 0.983 187 N HN 0.438 nan 8.380 nan 0.000 0.429 188 A N 0.803 123.597 122.820 -0.044 0.000 1.898 188 A HA 0.056 4.376 4.320 0.000 0.000 0.214 188 A C 2.377 179.842 177.584 -0.198 0.000 1.183 188 A CA 0.575 52.553 52.037 -0.098 0.000 0.622 188 A CB -0.618 18.326 19.000 -0.094 0.000 0.824 188 A HN 0.178 nan 8.150 nan 0.000 0.444 189 L N -2.014 118.987 121.223 -0.371 0.000 2.027 189 L HA -0.128 4.212 4.340 0.000 0.000 0.206 189 L C 2.257 178.727 176.870 -0.668 0.000 1.074 189 L CA 1.381 55.849 54.840 -0.620 0.000 0.745 189 L CB -0.251 41.201 42.059 -1.013 0.000 0.898 189 L HN 0.605 nan 8.230 nan 0.000 0.433 190 Y N -1.472 118.652 120.300 -0.293 0.000 2.581 190 Y HA 0.547 5.097 4.550 0.000 0.000 0.221 190 Y C 0.572 176.390 175.900 -0.136 0.000 1.013 190 Y CA -0.397 57.529 58.100 -0.291 0.000 1.293 190 Y CB -0.134 37.978 38.460 -0.580 0.000 1.082 190 Y HN -0.099 nan 8.280 nan 0.000 0.482 191 A N 0.573 123.470 122.820 0.128 0.000 2.520 191 A HA 0.442 4.762 4.320 0.000 0.000 0.298 191 A C -2.862 174.848 177.584 0.210 0.000 1.051 191 A CA -1.650 50.465 52.037 0.131 0.000 0.690 191 A CB 0.839 19.910 19.000 0.118 0.000 1.281 191 A HN 0.170 nan 8.150 nan 0.000 0.402 192 P HA 0.116 nan 4.420 nan 0.000 0.252 192 P C 0.592 177.969 177.300 0.128 0.000 1.694 192 P CA 0.390 63.574 63.100 0.140 0.000 1.163 192 P CB -0.208 31.538 31.700 0.077 0.000 1.934 193 V N -0.012 120.006 119.914 0.174 0.000 3.528 193 V HA 0.294 4.414 4.120 0.000 0.000 0.294 193 V C 0.474 176.586 176.094 0.030 0.000 1.404 193 V CA 0.084 62.443 62.300 0.098 0.000 1.065 193 V CB -0.290 31.603 31.823 0.115 0.000 0.904 193 V HN 0.055 nan 8.190 nan 0.000 0.435 194 L N 1.625 122.863 121.223 0.025 0.000 2.334 194 L HA 0.910 5.250 4.340 0.000 0.000 0.273 194 L C 0.249 177.116 176.870 -0.004 0.000 1.013 194 L CA -0.574 54.241 54.840 -0.041 0.000 0.816 194 L CB 1.775 43.758 42.059 -0.126 0.000 1.278 194 L HN 0.192 nan 8.230 nan 0.000 0.431 195 A N 1.784 124.595 122.820 -0.015 0.000 2.301 195 A HA 0.445 4.765 4.320 0.000 0.000 0.312 195 A C -0.380 177.203 177.584 -0.003 0.000 1.182 195 A CA -0.528 51.507 52.037 -0.004 0.000 0.826 195 A CB 0.433 19.429 19.000 -0.007 0.000 1.134 195 A HN 0.754 nan 8.150 nan 0.000 0.501 196 E N 3.587 123.787 120.200 0.001 0.000 2.257 196 E HA 0.237 4.587 4.350 0.000 0.000 0.278 196 E C -2.158 174.442 176.600 -0.001 0.000 1.049 196 E CA -1.500 54.898 56.400 -0.003 0.000 0.876 196 E CB 0.776 30.474 29.700 -0.004 0.000 1.035 196 E HN 0.506 nan 8.360 nan 0.000 0.419 197 P HA -0.024 nan 4.420 nan 0.000 0.275 197 P C -1.021 176.281 177.300 0.003 0.000 1.228 197 P CA -0.239 62.864 63.100 0.004 0.000 0.786 197 P CB 0.849 32.555 31.700 0.010 0.000 0.927 198 Q N 1.568 121.371 119.800 0.004 0.000 2.248 198 Q HA 0.733 5.073 4.340 0.000 0.000 0.263 198 Q C -1.000 175.004 176.000 0.005 0.000 1.007 198 Q CA -1.241 54.564 55.803 0.004 0.000 0.877 198 Q CB 1.592 30.332 28.738 0.003 0.000 1.315 198 Q HN 0.441 nan 8.270 nan 0.000 0.454 199 A N 1.200 124.023 122.820 0.005 0.000 2.303 199 A HA 0.343 4.663 4.320 0.000 0.000 0.317 199 A C -0.792 176.794 177.584 0.004 0.000 1.149 199 A CA -0.636 51.404 52.037 0.006 0.000 0.822 199 A CB 1.153 20.157 19.000 0.006 0.000 1.131 199 A HN 0.783 nan 8.150 nan 0.000 0.493 200 Q N 2.178 121.980 119.800 0.004 0.000 2.381 200 Q HA 0.513 4.853 4.340 0.000 0.000 0.263 200 Q C -1.564 174.436 176.000 0.000 0.000 1.030 200 Q CA -0.663 55.141 55.803 0.001 0.000 0.772 200 Q CB 0.650 29.387 28.738 -0.002 0.000 1.232 200 Q HN 0.569 nan 8.270 nan 0.000 0.476 201 L N 2.475 123.698 121.223 -0.000 0.000 2.453 201 L HA 0.435 4.775 4.340 0.000 0.000 0.261 201 L C 0.462 177.329 176.870 -0.005 0.000 1.179 201 L CA 0.378 55.218 54.840 -0.000 0.000 0.813 201 L CB 1.339 43.399 42.059 0.001 0.000 1.110 201 L HN 0.858 nan 8.230 nan 0.000 0.466 202 S N 1.763 117.460 115.700 -0.005 0.000 2.726 202 S HA 0.702 5.172 4.470 0.000 0.000 0.308 202 S C 0.690 175.284 174.600 -0.010 0.000 1.115 202 S CA -0.828 57.365 58.200 -0.012 0.000 0.965 202 S CB 2.112 65.302 63.200 -0.016 0.000 1.145 202 S HN 0.521 nan 8.310 nan 0.000 0.532 203 R N -0.064 120.427 120.500 -0.016 0.000 2.039 203 R HA 0.276 4.616 4.340 0.000 0.000 0.218 203 R C 0.005 176.299 176.300 -0.009 0.000 1.220 203 R CA 0.302 56.395 56.100 -0.012 0.000 0.993 203 R CB -0.976 29.314 30.300 -0.017 0.000 0.881 203 R HN 0.479 nan 8.270 nan 0.000 0.450 204 V N 5.629 125.530 119.914 -0.021 0.000 2.475 204 V HA -0.008 4.113 4.120 0.000 0.000 0.292 204 V C -1.524 174.567 176.094 -0.004 0.000 1.003 204 V CA -0.642 61.648 62.300 -0.017 0.000 1.120 204 V CB -0.206 31.584 31.823 -0.054 0.000 0.937 204 V HN 0.294 nan 8.190 nan 0.000 0.476 205 P HA 0.148 nan 4.420 nan 0.000 0.286 205 P C -0.018 177.298 177.300 0.028 0.000 1.293 205 P CA -0.913 62.201 63.100 0.023 0.000 0.770 205 P CB 0.615 32.335 31.700 0.032 0.000 1.206 206 R N 0.175 120.695 120.500 0.034 0.000 2.770 206 R HA -0.027 4.313 4.340 0.000 0.000 0.361 206 R C 0.261 176.594 176.300 0.054 0.000 0.860 206 R CA -0.216 55.907 56.100 0.038 0.000 1.071 206 R CB -1.140 29.185 30.300 0.042 0.000 0.907 206 R HN 0.290 nan 8.270 nan 0.000 0.403 207 L N 7.935 129.188 121.223 0.049 0.000 2.578 207 L HA 0.043 4.383 4.340 0.000 0.000 0.279 207 L C -1.921 175.012 176.870 0.105 0.000 1.227 207 L CA -0.540 54.340 54.840 0.067 0.000 0.900 207 L CB 0.271 42.346 42.059 0.027 0.000 1.144 207 L HN 0.523 nan 8.230 nan 0.000 0.496 208 P HA 0.236 nan 4.420 nan 0.000 0.276 208 P C -0.262 177.185 177.300 0.245 0.000 1.252 208 P CA -0.467 62.746 63.100 0.189 0.000 0.802 208 P CB 0.702 32.524 31.700 0.204 0.000 1.035 209 G N 0.174 109.053 108.800 0.133 0.000 2.621 209 G HA2 0.242 4.202 3.960 0.000 0.000 0.271 209 G HA3 0.242 4.202 3.960 0.000 0.000 0.271 209 G C 1.123 176.078 174.900 0.091 0.000 1.236 209 G CA -0.711 44.446 45.100 0.096 0.000 0.958 209 G HN 0.430 nan 8.290 nan 0.000 0.512 210 L N -0.463 120.776 121.223 0.026 0.000 2.141 210 L HA -0.063 4.278 4.340 0.000 0.000 0.209 210 L C 2.387 179.236 176.870 -0.035 0.000 1.094 210 L CA 0.838 55.633 54.840 -0.075 0.000 0.763 210 L CB -0.286 41.734 42.059 -0.065 0.000 0.908 210 L HN 0.430 nan 8.230 nan 0.000 0.437 211 D N 0.404 120.787 120.400 -0.027 0.000 2.172 211 D HA -0.192 4.449 4.640 0.000 0.000 0.196 211 D C 1.798 178.031 176.300 -0.112 0.000 0.999 211 D CA 1.955 55.916 54.000 -0.065 0.000 0.856 211 D CB -0.007 40.747 40.800 -0.077 0.000 0.934 211 D HN 0.498 nan 8.370 nan 0.000 0.453 212 G N -0.112 108.674 108.800 -0.022 0.000 2.192 212 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 212 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 212 G C 0.389 175.284 174.900 -0.009 0.000 0.999 212 G CA 0.078 45.199 45.100 0.034 0.000 0.659 212 G HN 0.356 nan 8.290 nan 0.000 0.503 213 Q N -0.510 119.271 119.800 -0.032 0.000 2.700 213 Q HA 0.577 4.917 4.340 0.000 0.000 0.191 213 Q C 1.874 177.892 176.000 0.031 0.000 1.134 213 Q CA 0.288 56.082 55.803 -0.016 0.000 1.193 213 Q CB 0.406 29.130 28.738 -0.023 0.000 1.250 213 Q HN 0.575 nan 8.270 nan 0.000 0.670 214 A N 0.125 122.963 122.820 0.030 0.000 2.014 214 A HA 0.064 4.384 4.320 0.000 0.000 0.210 214 A C 0.205 177.818 177.584 0.048 0.000 1.188 214 A CA 0.568 52.633 52.037 0.048 0.000 0.731 214 A CB 0.360 19.384 19.000 0.041 0.000 0.858 214 A HN 0.414 nan 8.150 nan 0.000 0.464 215 K N 0.059 120.479 120.400 0.033 0.000 2.159 215 K HA 0.516 4.837 4.320 0.000 0.000 0.266 215 K C -0.851 175.750 176.600 0.002 0.000 0.975 215 K CA -0.254 56.049 56.287 0.028 0.000 0.865 215 K CB 1.841 34.359 32.500 0.032 0.000 1.087 215 K HN 0.407 nan 8.250 nan 0.000 0.446 216 M N 2.178 121.761 119.600 -0.028 0.000 2.238 216 M HA 0.274 4.754 4.480 0.000 0.000 0.350 216 M C -1.076 175.091 176.300 -0.220 0.000 1.138 216 M CA 0.037 55.248 55.300 -0.149 0.000 1.040 216 M CB 1.305 33.769 32.600 -0.227 0.000 1.639 216 M HN 0.602 nan 8.290 nan 0.000 0.451 217 S N 3.112 118.697 115.700 -0.191 0.000 2.542 217 S HA 0.217 4.688 4.470 0.000 0.000 0.276 217 S C 0.059 174.654 174.600 -0.008 0.000 1.148 217 S CA -0.802 57.381 58.200 -0.029 0.000 0.886 217 S CB 1.802 65.040 63.200 0.062 0.000 1.109 217 S HN 1.004 nan 8.310 nan 0.000 0.458 218 K N 2.287 122.740 120.400 0.089 0.000 2.211 218 K HA -0.066 4.254 4.320 0.000 0.000 0.204 218 K C 1.651 178.279 176.600 0.047 0.000 1.047 218 K CA 2.200 58.532 56.287 0.073 0.000 0.935 218 K CB -0.349 32.221 32.500 0.117 0.000 0.728 218 K HN 0.524 nan 8.250 nan 0.000 0.452 219 S N 1.332 117.066 115.700 0.056 0.000 2.351 219 S HA -0.133 4.337 4.470 0.000 0.000 0.220 219 S C 1.719 176.325 174.600 0.009 0.000 1.035 219 S CA 1.502 59.722 58.200 0.035 0.000 1.031 219 S CB -0.311 62.915 63.200 0.042 0.000 0.928 219 S HN 0.307 nan 8.310 nan 0.000 0.433 220 L N 1.086 122.311 121.223 0.003 0.000 2.450 220 L HA 0.039 4.379 4.340 0.000 0.000 0.224 220 L C 1.801 178.660 176.870 -0.018 0.000 1.149 220 L CA 0.543 55.376 54.840 -0.013 0.000 0.816 220 L CB -1.140 40.908 42.059 -0.018 0.000 0.932 220 L HN 0.575 nan 8.230 nan 0.000 0.449 221 G N 1.384 110.176 108.800 -0.013 0.000 2.179 221 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 221 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 221 G C 0.265 175.151 174.900 -0.023 0.000 1.010 221 G CA 0.658 45.750 45.100 -0.013 0.000 0.736 221 G HN 0.655 nan 8.290 nan 0.000 0.513 222 N N -0.433 118.244 118.700 -0.037 0.000 2.458 222 N HA 0.616 5.356 4.740 0.000 0.000 0.274 222 N C 0.218 175.696 175.510 -0.053 0.000 1.242 222 N CA 0.291 53.318 53.050 -0.038 0.000 0.904 222 N CB 0.585 39.051 38.487 -0.035 0.000 1.206 222 N HN 0.965 nan 8.380 nan 0.000 0.510 223 A N 0.137 122.918 122.820 -0.066 0.000 2.356 223 A HA 0.750 5.070 4.320 0.000 0.000 0.323 223 A C -0.699 176.882 177.584 -0.004 0.000 1.119 223 A CA -0.770 51.205 52.037 -0.103 0.000 0.790 223 A CB 1.129 19.977 19.000 -0.253 0.000 1.273 223 A HN 0.292 nan 8.150 nan 0.000 0.452 224 I N 2.079 122.670 120.570 0.034 0.000 2.359 224 I HA 0.406 4.577 4.170 0.000 0.000 0.284 224 I C 0.723 176.914 176.117 0.123 0.000 1.018 224 I CA -0.225 61.115 61.300 0.067 0.000 1.173 224 I CB 1.350 39.386 38.000 0.061 0.000 1.326 224 I HN 0.765 nan 8.210 nan 0.000 0.462 225 A N 5.678 128.569 122.820 0.118 0.000 2.386 225 A HA 0.289 4.609 4.320 0.000 0.000 0.248 225 A C 0.875 178.523 177.584 0.107 0.000 1.082 225 A CA -0.349 51.774 52.037 0.144 0.000 0.789 225 A CB 0.480 19.542 19.000 0.105 0.000 1.025 225 A HN 0.704 nan 8.150 nan 0.000 0.490 226 L N 2.118 123.405 121.223 0.108 0.000 2.265 226 L HA -0.016 4.324 4.340 0.000 0.000 0.215 226 L C 2.232 179.136 176.870 0.057 0.000 1.117 226 L CA 2.173 57.062 54.840 0.082 0.000 0.782 226 L CB -0.782 41.323 42.059 0.076 0.000 0.914 226 L HN 0.861 nan 8.230 nan 0.000 0.441 227 G N -2.254 106.575 108.800 0.049 0.000 3.337 227 G HA2 0.014 3.974 3.960 0.000 0.000 0.246 227 G HA3 0.014 3.974 3.960 0.000 0.000 0.246 227 G C 0.081 175.000 174.900 0.032 0.000 1.131 227 G CA -0.316 44.806 45.100 0.036 0.000 0.773 227 G HN 0.154 nan 8.290 nan 0.000 0.544 228 D N 1.395 121.817 120.400 0.036 0.000 2.345 228 D HA 0.291 4.931 4.640 0.000 0.000 0.247 228 D C 1.134 177.446 176.300 0.020 0.000 1.108 228 D CA 0.078 54.095 54.000 0.028 0.000 0.894 228 D CB 1.599 42.417 40.800 0.030 0.000 1.203 228 D HN 0.259 nan 8.370 nan 0.000 0.430 229 S N 0.448 116.157 115.700 0.014 0.000 2.596 229 S HA 0.278 4.748 4.470 0.000 0.000 0.260 229 S C 1.314 175.918 174.600 0.006 0.000 1.336 229 S CA -0.211 57.995 58.200 0.010 0.000 0.993 229 S CB 1.121 64.325 63.200 0.007 0.000 0.923 229 S HN 0.460 nan 8.310 nan 0.000 0.567 230 A N 0.601 123.423 122.820 0.004 0.000 1.972 230 A HA -0.086 4.235 4.320 0.000 0.000 0.219 230 A C 1.714 179.295 177.584 -0.004 0.000 1.169 230 A CA 1.732 53.768 52.037 -0.001 0.000 0.635 230 A CB -1.032 17.966 19.000 -0.002 0.000 0.810 230 A HN 0.846 nan 8.150 nan 0.000 0.446 231 D N -0.257 120.141 120.400 -0.003 0.000 2.084 231 D HA -0.096 4.544 4.640 0.000 0.000 0.196 231 D C 2.000 178.296 176.300 -0.006 0.000 0.985 231 D CA 1.184 55.180 54.000 -0.005 0.000 0.826 231 D CB -0.281 40.517 40.800 -0.004 0.000 0.978 231 D HN 0.348 nan 8.370 nan 0.000 0.456 232 E N 0.606 120.804 120.200 -0.002 0.000 2.085 232 E HA -0.126 4.224 4.350 0.000 0.000 0.194 232 E C 2.288 178.886 176.600 -0.003 0.000 0.994 232 E CA 0.315 56.714 56.400 -0.001 0.000 0.801 232 E CB -0.685 29.018 29.700 0.005 0.000 0.743 232 E HN 0.159 nan 8.360 nan 0.000 0.453 233 V N 1.220 121.132 119.914 -0.002 0.000 2.332 233 V HA -0.261 3.859 4.120 0.000 0.000 0.248 233 V C 2.187 178.271 176.094 -0.017 0.000 1.055 233 V CA 2.302 64.598 62.300 -0.005 0.000 1.038 233 V CB -0.521 31.298 31.823 -0.006 0.000 0.651 233 V HN 0.265 nan 8.190 nan 0.000 0.450 234 A N 0.289 123.098 122.820 -0.018 0.000 1.877 234 A HA -0.194 4.126 4.320 0.000 0.000 0.216 234 A C 2.319 179.886 177.584 -0.029 0.000 1.186 234 A CA 1.837 53.859 52.037 -0.025 0.000 0.620 234 A CB -0.641 18.346 19.000 -0.021 0.000 0.822 234 A HN 0.596 nan 8.150 nan 0.000 0.443 235 R N -0.281 120.206 120.500 -0.022 0.000 2.083 235 R HA -0.132 4.208 4.340 0.000 0.000 0.237 235 R C 2.105 178.386 176.300 -0.031 0.000 1.137 235 R CA 1.467 57.553 56.100 -0.023 0.000 0.951 235 R CB -0.420 29.871 30.300 -0.016 0.000 0.851 235 R HN 0.367 nan 8.270 nan 0.000 0.434 236 K N 0.587 120.970 120.400 -0.028 0.000 2.044 236 K HA -0.119 4.201 4.320 0.000 0.000 0.210 236 K C 2.202 178.762 176.600 -0.066 0.000 1.049 236 K CA 1.207 57.474 56.287 -0.035 0.000 0.927 236 K CB -0.674 31.816 32.500 -0.017 0.000 0.713 236 K HN 0.090 nan 8.250 nan 0.000 0.443 237 V N 1.270 121.139 119.914 -0.074 0.000 2.427 237 V HA -0.204 3.916 4.120 0.000 0.000 0.248 237 V C 2.345 178.372 176.094 -0.112 0.000 1.051 237 V CA 1.286 63.515 62.300 -0.119 0.000 1.048 237 V CB -0.415 31.350 31.823 -0.097 0.000 0.666 237 V HN 0.200 nan 8.190 nan 0.000 0.456 238 M N 0.747 120.302 119.600 -0.075 0.000 2.229 238 M HA 0.015 4.495 4.480 0.000 0.000 0.264 238 M C 2.033 178.297 176.300 -0.059 0.000 1.063 238 M CA 1.558 56.820 55.300 -0.063 0.000 1.114 238 M CB -1.456 31.118 32.600 -0.044 0.000 1.387 238 M HN 0.383 nan 8.290 nan 0.000 0.420 239 G N -1.464 107.303 108.800 -0.054 0.000 2.939 239 G HA2 0.075 4.036 3.960 0.000 0.000 0.210 239 G HA3 0.075 4.036 3.960 0.000 0.000 0.210 239 G C 0.754 175.631 174.900 -0.039 0.000 1.160 239 G CA -0.330 44.747 45.100 -0.038 0.000 0.770 239 G HN 0.337 nan 8.290 nan 0.000 0.543 240 M N 1.334 120.884 119.600 -0.083 0.000 2.248 240 M HA 0.133 4.614 4.480 0.000 0.000 0.343 240 M C 0.174 176.451 176.300 -0.039 0.000 1.243 240 M CA -0.517 54.717 55.300 -0.111 0.000 1.025 240 M CB 0.438 32.890 32.600 -0.247 0.000 1.759 240 M HN 0.222 nan 8.290 nan 0.000 0.452 241 Y N 4.619 124.843 120.300 -0.126 0.000 2.578 241 Y HA 0.048 4.598 4.550 0.000 0.000 0.339 241 Y C 0.846 176.698 175.900 -0.080 0.000 1.231 241 Y CA 1.239 59.292 58.100 -0.077 0.000 1.461 241 Y CB 0.668 39.095 38.460 -0.055 0.000 1.323 241 Y HN 0.885 nan 8.280 nan 0.000 0.590 242 T N -0.235 113.968 114.554 -0.585 0.000 3.431 242 T HA 0.246 4.597 4.350 0.000 0.000 0.207 242 T C -0.663 173.733 174.700 -0.507 0.000 0.979 242 T CA 0.252 62.102 62.100 -0.418 0.000 1.141 242 T CB 0.276 69.034 68.868 -0.183 0.000 1.278 242 T HN 0.511 nan 8.240 nan 0.000 0.334 243 D N 1.942 122.100 120.400 -0.404 0.000 2.400 243 D HA 0.313 4.953 4.640 0.000 0.000 0.197 243 D C -3.071 173.189 176.300 -0.067 0.000 1.295 243 D CA -0.881 52.994 54.000 -0.210 0.000 0.878 243 D CB 2.203 43.045 40.800 0.070 0.000 1.659 243 D HN 0.110 nan 8.370 nan 0.000 0.546 244 P HA 0.340 nan 4.420 nan 0.000 0.275 244 P C 0.954 178.290 177.300 0.059 0.000 1.266 244 P CA 0.997 64.122 63.100 0.042 0.000 0.793 244 P CB 0.759 32.516 31.700 0.096 0.000 1.074 245 G N -0.709 108.125 108.800 0.057 0.000 2.377 245 G HA2 -0.287 3.673 3.960 0.000 0.000 0.250 245 G HA3 -0.287 3.673 3.960 0.000 0.000 0.250 245 G C 0.424 175.376 174.900 0.087 0.000 1.039 245 G CA 0.520 45.651 45.100 0.051 0.000 0.625 245 G HN 0.871 nan 8.290 nan 0.000 0.526 246 H N 0.971 120.020 119.070 -0.036 0.000 2.821 246 H HA 0.461 5.017 4.556 0.000 0.000 0.262 246 H C 1.332 176.635 175.328 -0.040 0.000 1.402 246 H CA -1.014 55.001 56.048 -0.055 0.000 1.293 246 H CB 0.137 29.859 29.762 -0.066 0.000 1.533 246 H HN 0.143 nan 8.280 nan 0.000 0.528 247 L N 3.451 124.689 121.223 0.025 0.000 2.162 247 L HA 0.020 4.360 4.340 0.000 0.000 0.205 247 L C 1.096 177.903 176.870 -0.104 0.000 1.086 247 L CA 1.035 55.852 54.840 -0.039 0.000 0.778 247 L CB -0.250 41.804 42.059 -0.008 0.000 0.928 247 L HN 0.571 nan 8.230 nan 0.000 0.446 248 R N -1.326 119.107 120.500 -0.112 0.000 2.744 248 R HA 0.641 4.981 4.340 0.000 0.000 0.279 248 R C 0.682 176.877 176.300 -0.174 0.000 0.977 248 R CA -0.052 55.971 56.100 -0.128 0.000 0.906 248 R CB 0.542 30.808 30.300 -0.058 0.000 1.197 248 R HN -0.107 nan 8.270 nan 0.000 0.463 249 A N 2.208 124.930 122.820 -0.163 0.000 1.891 249 A HA -0.382 3.938 4.320 0.000 0.000 0.221 249 A C 2.127 179.705 177.584 -0.010 0.000 1.394 249 A CA 3.873 55.843 52.037 -0.112 0.000 0.730 249 A CB -1.535 17.434 19.000 -0.051 0.000 0.845 249 A HN 1.084 nan 8.150 nan 0.000 0.471 250 S N 0.135 115.834 115.700 -0.002 0.000 2.425 250 S HA -0.283 4.187 4.470 0.000 0.000 0.256 250 S C 0.787 175.410 174.600 0.037 0.000 1.101 250 S CA 1.482 59.691 58.200 0.015 0.000 1.188 250 S CB -1.464 61.738 63.200 0.003 0.000 1.085 250 S HN 0.641 nan 8.310 nan 0.000 0.439 251 D N 4.177 124.612 120.400 0.059 0.000 2.515 251 D HA 0.084 4.724 4.640 0.000 0.000 0.230 251 D C -2.200 174.106 176.300 0.010 0.000 1.181 251 D CA -0.107 53.933 54.000 0.068 0.000 0.875 251 D CB 0.219 41.105 40.800 0.144 0.000 1.213 251 D HN 0.338 nan 8.370 nan 0.000 0.478 252 P HA 0.245 nan 4.420 nan 0.000 0.284 252 P C -0.403 176.512 177.300 -0.642 0.000 1.253 252 P CA -0.489 62.432 63.100 -0.298 0.000 0.800 252 P CB 1.314 32.907 31.700 -0.179 0.000 0.961 253 G N 2.758 111.004 108.800 -0.923 0.000 2.600 253 G HA2 0.752 4.712 3.960 0.000 0.000 0.303 253 G HA3 0.752 4.712 3.960 0.000 0.000 0.303 253 G C -1.016 173.631 174.900 -0.420 0.000 1.253 253 G CA -1.036 43.395 45.100 -1.114 0.000 0.974 253 G HN 0.607 nan 8.290 nan 0.000 0.483 254 R N -0.517 119.941 120.500 -0.070 0.000 2.621 254 R HA 0.577 4.917 4.340 0.000 0.000 0.292 254 R C 0.140 176.576 176.300 0.226 0.000 0.969 254 R CA -0.794 55.352 56.100 0.076 0.000 0.887 254 R CB 1.664 31.965 30.300 0.002 0.000 1.180 254 R HN 0.200 nan 8.270 nan 0.000 0.450 255 V N 0.950 120.911 119.914 0.079 0.000 2.307 255 V HA -0.174 3.946 4.120 0.000 0.000 0.245 255 V C 0.740 176.883 176.094 0.080 0.000 1.045 255 V CA 1.457 63.739 62.300 -0.030 0.000 1.024 255 V CB -0.937 30.671 31.823 -0.359 0.000 0.651 255 V HN 0.909 nan 8.190 nan 0.000 0.449 256 E N 1.500 121.728 120.200 0.047 0.000 2.652 256 E HA 0.057 4.407 4.350 0.000 0.000 0.255 256 E C 1.180 177.842 176.600 0.103 0.000 0.952 256 E CA 0.931 57.370 56.400 0.066 0.000 0.947 256 E CB -0.218 29.509 29.700 0.044 0.000 0.912 256 E HN 0.572 nan 8.360 nan 0.000 0.489 257 G N 3.183 112.054 108.800 0.120 0.000 2.205 257 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 257 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 257 G C 0.240 175.244 174.900 0.174 0.000 0.980 257 G CA 0.266 45.458 45.100 0.154 0.000 0.632 257 G HN 0.632 nan 8.290 nan 0.000 0.533 258 N N 1.508 120.299 118.700 0.151 0.000 2.415 258 N HA 0.315 5.055 4.740 0.000 0.000 0.246 258 N C -0.587 174.981 175.510 0.098 0.000 1.078 258 N CA -1.325 51.788 53.050 0.106 0.000 0.942 258 N CB 1.665 40.266 38.487 0.191 0.000 1.140 258 N HN 0.149 nan 8.380 nan 0.000 0.501 259 P HA -0.131 nan 4.420 nan 0.000 0.222 259 P C 1.425 178.643 177.300 -0.137 0.000 1.147 259 P CA 0.815 63.918 63.100 0.006 0.000 0.790 259 P CB 0.243 31.905 31.700 -0.062 0.000 0.780 260 V N -4.307 115.444 119.914 -0.271 0.000 2.427 260 V HA -0.180 3.940 4.120 0.000 0.000 0.248 260 V C 2.217 178.170 176.094 -0.235 0.000 1.051 260 V CA 1.474 63.549 62.300 -0.376 0.000 1.048 260 V CB -2.054 29.433 31.823 -0.561 0.000 0.666 260 V HN -0.160 nan 8.190 nan 0.000 0.456 261 F N 1.497 121.427 119.950 -0.032 0.000 2.234 261 F HA 0.041 4.568 4.527 0.000 0.000 0.296 261 F C 2.883 178.744 175.800 0.101 0.000 1.089 261 F CA 1.781 59.781 58.000 -0.000 0.000 1.343 261 F CB -1.091 37.866 39.000 -0.071 0.000 1.040 261 F HN 0.217 nan 8.300 nan 0.000 0.498 262 T N -1.040 113.701 114.554 0.313 0.000 3.072 262 T HA -0.129 4.221 4.350 0.000 0.000 0.266 262 T C 1.837 176.754 174.700 0.361 0.000 1.127 262 T CA 0.949 63.220 62.100 0.285 0.000 1.107 262 T CB -0.444 68.574 68.868 0.251 0.000 0.910 262 T HN 0.060 nan 8.240 nan 0.000 0.513 263 F N 0.804 120.831 119.950 0.128 0.000 2.179 263 F HA 0.362 4.889 4.527 0.000 0.000 0.292 263 F C 1.981 177.929 175.800 0.247 0.000 1.089 263 F CA 0.445 58.537 58.000 0.153 0.000 1.295 263 F CB -0.346 38.647 39.000 -0.011 0.000 1.041 263 F HN 0.123 nan 8.300 nan 0.000 0.487 264 L N -0.404 121.033 121.223 0.356 0.000 2.131 264 L HA -0.208 4.132 4.340 0.000 0.000 0.210 264 L C 1.561 178.583 176.870 0.253 0.000 1.092 264 L CA 1.093 56.107 54.840 0.291 0.000 0.759 264 L CB -0.600 41.602 42.059 0.237 0.000 0.903 264 L HN -0.000 nan 8.230 nan 0.000 0.435 265 D N -0.151 120.388 120.400 0.233 0.000 2.378 265 D HA -0.060 4.580 4.640 0.000 0.000 0.222 265 D C 1.597 177.956 176.300 0.098 0.000 0.980 265 D CA 1.048 55.140 54.000 0.154 0.000 0.907 265 D CB 0.337 41.223 40.800 0.143 0.000 0.899 265 D HN 0.351 nan 8.370 nan 0.000 0.527 266 A N -1.554 121.340 122.820 0.123 0.000 2.498 266 A HA 0.238 4.558 4.320 0.000 0.000 0.238 266 A C 0.930 178.316 177.584 -0.330 0.000 1.225 266 A CA -0.246 51.738 52.037 -0.090 0.000 0.978 266 A CB 0.350 19.274 19.000 -0.127 0.000 1.142 266 A HN 0.093 nan 8.150 nan 0.000 0.552 267 F N -0.378 119.570 119.950 -0.003 0.000 2.817 267 F HA 0.282 4.809 4.527 0.000 0.000 0.333 267 F C 0.079 175.895 175.800 0.027 0.000 1.085 267 F CA -0.674 57.324 58.000 -0.003 0.000 1.170 267 F CB 0.661 39.649 39.000 -0.020 0.000 1.066 267 F HN 0.088 nan 8.300 nan 0.000 0.564 268 D N 1.970 122.492 120.400 0.204 0.000 2.280 268 D HA 0.250 4.891 4.640 0.000 0.000 0.236 268 D C -1.400 174.963 176.300 0.105 0.000 1.082 268 D CA -2.288 51.812 54.000 0.166 0.000 0.834 268 D CB 1.613 42.550 40.800 0.228 0.000 1.100 268 D HN -0.114 nan 8.370 nan 0.000 0.486 269 P HA -0.018 nan 4.420 nan 0.000 0.222 269 P C -0.674 176.659 177.300 0.055 0.000 1.153 269 P CA 0.485 63.616 63.100 0.050 0.000 0.798 269 P CB 0.326 32.049 31.700 0.039 0.000 0.796 270 D N 1.854 122.300 120.400 0.077 0.000 2.479 270 D HA 0.112 4.753 4.640 0.000 0.000 0.218 270 D C -1.399 174.945 176.300 0.072 0.000 1.131 270 D CA -1.753 52.289 54.000 0.070 0.000 0.916 270 D CB 0.784 41.632 40.800 0.081 0.000 1.022 270 D HN 0.208 nan 8.370 nan 0.000 0.515 271 P HA -0.193 nan 4.420 nan 0.000 0.217 271 P C 1.271 178.594 177.300 0.039 0.000 1.151 271 P CA 0.711 63.841 63.100 0.049 0.000 0.828 271 P CB 0.361 32.082 31.700 0.035 0.000 0.788 272 A N 0.448 123.287 122.820 0.033 0.000 2.024 272 A HA -0.201 4.119 4.320 0.000 0.000 0.220 272 A C 2.493 180.093 177.584 0.028 0.000 1.164 272 A CA 1.790 53.842 52.037 0.025 0.000 0.643 272 A CB -1.264 17.750 19.000 0.023 0.000 0.806 272 A HN 0.148 nan 8.150 nan 0.000 0.451 273 R N -0.852 119.672 120.500 0.040 0.000 2.100 273 R HA 0.023 4.363 4.340 0.000 0.000 0.220 273 R C 1.817 178.130 176.300 0.021 0.000 1.091 273 R CA 1.304 57.427 56.100 0.038 0.000 0.986 273 R CB -0.268 30.076 30.300 0.073 0.000 0.888 273 R HN 0.247 nan 8.270 nan 0.000 0.444 274 V N 0.981 120.922 119.914 0.046 0.000 2.244 274 V HA -0.224 3.896 4.120 0.000 0.000 0.244 274 V C 2.245 178.361 176.094 0.037 0.000 1.042 274 V CA 1.990 64.328 62.300 0.063 0.000 1.006 274 V CB -0.590 31.292 31.823 0.098 0.000 0.641 274 V HN 0.353 nan 8.190 nan 0.000 0.446 275 Q N 0.217 120.026 119.800 0.015 0.000 2.376 275 Q HA -0.163 4.177 4.340 0.000 0.000 0.211 275 Q C 1.925 177.915 176.000 -0.017 0.000 0.986 275 Q CA 1.788 57.581 55.803 -0.016 0.000 0.886 275 Q CB -0.496 28.237 28.738 -0.009 0.000 0.927 275 Q HN 0.659 nan 8.270 nan 0.000 0.457 276 A N -0.323 122.498 122.820 0.002 0.000 1.840 276 A HA -0.100 4.220 4.320 0.000 0.000 0.214 276 A C 1.691 179.288 177.584 0.022 0.000 1.198 276 A CA 1.251 53.293 52.037 0.008 0.000 0.608 276 A CB -0.648 18.359 19.000 0.011 0.000 0.839 276 A HN 0.397 nan 8.150 nan 0.000 0.443 277 L N 0.111 121.358 121.223 0.040 0.000 2.187 277 L HA -0.156 4.184 4.340 0.000 0.000 0.213 277 L C 2.274 179.218 176.870 0.124 0.000 1.100 277 L CA 2.163 57.071 54.840 0.113 0.000 0.765 277 L CB -1.378 40.769 42.059 0.148 0.000 0.904 277 L HN 0.530 nan 8.230 nan 0.000 0.437 278 K N -0.135 120.241 120.400 -0.041 0.000 2.148 278 K HA -0.163 4.157 4.320 0.000 0.000 0.204 278 K C 1.553 178.098 176.600 -0.092 0.000 1.050 278 K CA 1.214 57.342 56.287 -0.264 0.000 0.942 278 K CB 0.236 32.548 32.500 -0.312 0.000 0.724 278 K HN 0.268 nan 8.250 nan 0.000 0.446 279 D N 0.516 120.900 120.400 -0.026 0.000 2.084 279 D HA -0.135 4.505 4.640 0.000 0.000 0.199 279 D C 1.972 178.288 176.300 0.026 0.000 0.981 279 D CA 1.183 55.178 54.000 -0.008 0.000 0.841 279 D CB -0.431 40.366 40.800 -0.004 0.000 0.997 279 D HN 0.278 nan 8.370 nan 0.000 0.454 280 Q N -0.406 119.428 119.800 0.057 0.000 2.112 280 Q HA -0.228 4.113 4.340 0.000 0.000 0.206 280 Q C 2.133 178.197 176.000 0.107 0.000 0.987 280 Q CA 1.285 57.132 55.803 0.074 0.000 0.858 280 Q CB -0.384 28.409 28.738 0.090 0.000 0.905 280 Q HN 0.340 nan 8.270 nan 0.000 0.420 281 Y N 1.333 121.652 120.300 0.032 0.000 2.128 281 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 281 Y C 2.334 178.216 175.900 -0.030 0.000 1.154 281 Y CA 1.715 59.852 58.100 0.061 0.000 1.149 281 Y CB -0.016 38.532 38.460 0.146 0.000 0.976 281 Y HN -0.105 nan 8.280 nan 0.000 0.505 282 R N -0.315 120.193 120.500 0.013 0.000 2.280 282 R HA 0.011 4.351 4.340 0.000 0.000 0.207 282 R C 1.717 177.956 176.300 -0.101 0.000 1.043 282 R CA 0.699 56.750 56.100 -0.082 0.000 1.006 282 R CB -0.168 30.104 30.300 -0.048 0.000 0.885 282 R HN 0.431 nan 8.270 nan 0.000 0.467 283 A N -0.847 121.931 122.820 -0.070 0.000 2.666 283 A HA 0.494 4.815 4.320 0.000 0.000 0.221 283 A C 0.695 178.236 177.584 -0.071 0.000 2.097 283 A CA 0.659 52.663 52.037 -0.056 0.000 0.835 283 A CB -0.048 18.939 19.000 -0.022 0.000 1.409 283 A HN 0.293 nan 8.150 nan 0.000 0.531 284 G N -2.590 106.186 108.800 -0.041 0.000 3.265 284 G HA2 0.542 4.503 3.960 0.000 0.000 0.236 284 G HA3 0.542 4.503 3.960 0.000 0.000 0.236 284 G C -0.033 174.870 174.900 0.005 0.000 3.888 284 G CA 0.266 45.350 45.100 -0.027 0.000 0.423 284 G HN 1.736 nan 8.290 nan 0.000 0.303 285 G N -0.010 108.806 108.800 0.027 0.000 4.806 285 G HA2 0.348 4.308 3.960 0.000 0.000 0.222 285 G HA3 0.348 4.308 3.960 0.000 0.000 0.222 285 G C -0.396 174.542 174.900 0.063 0.000 0.789 285 G CA -0.022 45.099 45.100 0.036 0.000 1.154 285 G HN 1.109 nan 8.290 nan 0.000 0.693 286 L N 2.079 123.362 121.223 0.099 0.000 2.489 286 L HA 0.562 4.902 4.340 0.000 0.000 0.257 286 L C 0.756 177.745 176.870 0.198 0.000 1.215 286 L CA -0.695 54.239 54.840 0.156 0.000 0.915 286 L CB 0.707 42.908 42.059 0.237 0.000 1.146 286 L HN 0.176 nan 8.230 nan 0.000 0.494 287 G N 1.099 109.964 108.800 0.109 0.000 2.391 287 G HA2 -0.064 3.896 3.960 0.000 0.000 0.234 287 G HA3 -0.064 3.896 3.960 0.000 0.000 0.234 287 G C 0.387 175.356 174.900 0.116 0.000 1.284 287 G CA -0.075 45.068 45.100 0.071 0.000 0.873 287 G HN 0.763 nan 8.290 nan 0.000 0.549 288 D N 0.589 121.047 120.400 0.097 0.000 2.228 288 D HA -0.150 4.490 4.640 0.000 0.000 0.203 288 D C 2.546 178.843 176.300 -0.005 0.000 0.988 288 D CA 1.084 55.142 54.000 0.098 0.000 0.864 288 D CB 0.125 40.944 40.800 0.031 0.000 0.928 288 D HN 0.208 nan 8.370 nan 0.000 0.469 289 V N 0.581 120.487 119.914 -0.013 0.000 2.343 289 V HA -0.209 3.911 4.120 0.000 0.000 0.247 289 V C 2.390 178.479 176.094 -0.008 0.000 1.051 289 V CA 1.248 63.534 62.300 -0.023 0.000 1.036 289 V CB -0.406 31.405 31.823 -0.020 0.000 0.654 289 V HN 0.131 nan 8.190 nan 0.000 0.451 290 K N 0.487 120.896 120.400 0.015 0.000 2.032 290 K HA -0.140 4.181 4.320 0.000 0.000 0.209 290 K C 2.135 178.749 176.600 0.023 0.000 1.048 290 K CA 1.555 57.861 56.287 0.032 0.000 0.927 290 K CB -0.677 31.852 32.500 0.049 0.000 0.712 290 K HN 0.414 nan 8.250 nan 0.000 0.441 291 V N 1.630 121.533 119.914 -0.019 0.000 2.287 291 V HA -0.278 3.842 4.120 0.000 0.000 0.248 291 V C 2.427 178.467 176.094 -0.090 0.000 1.053 291 V CA 1.944 64.169 62.300 -0.125 0.000 1.027 291 V CB -0.432 31.192 31.823 -0.332 0.000 0.646 291 V HN 0.337 nan 8.190 nan 0.000 0.447 292 K N 0.163 120.503 120.400 -0.099 0.000 1.985 292 K HA -0.188 4.132 4.320 0.000 0.000 0.210 292 K C 2.279 178.864 176.600 -0.026 0.000 1.047 292 K CA 1.608 57.843 56.287 -0.087 0.000 0.932 292 K CB -0.324 32.119 32.500 -0.095 0.000 0.716 292 K HN 0.412 nan 8.250 nan 0.000 0.439 293 K N 0.196 120.593 120.400 -0.004 0.000 2.059 293 K HA -0.258 4.063 4.320 0.000 0.000 0.212 293 K C 2.273 178.891 176.600 0.030 0.000 1.050 293 K CA 1.663 57.955 56.287 0.009 0.000 0.927 293 K CB -0.509 32.002 32.500 0.019 0.000 0.714 293 K HN 0.399 nan 8.250 nan 0.000 0.447 294 H N 1.501 120.553 119.070 -0.031 0.000 2.270 294 H HA -0.110 4.446 4.556 0.000 0.000 0.299 294 H C 2.145 177.464 175.328 -0.016 0.000 1.077 294 H CA 1.688 57.727 56.048 -0.016 0.000 1.294 294 H CB -0.444 29.312 29.762 -0.010 0.000 1.371 294 H HN 0.180 nan 8.280 nan 0.000 0.491 295 L N 1.023 122.327 121.223 0.135 0.000 2.081 295 L HA -0.190 4.151 4.340 0.000 0.000 0.212 295 L C 2.895 179.737 176.870 -0.047 0.000 1.080 295 L CA 1.677 56.551 54.840 0.055 0.000 0.754 295 L CB -0.448 41.642 42.059 0.052 0.000 0.893 295 L HN 0.423 nan 8.230 nan 0.000 0.433 296 I N -1.505 119.035 120.570 -0.051 0.000 2.361 296 I HA -0.285 3.885 4.170 0.000 0.000 0.251 296 I C 1.523 177.602 176.117 -0.063 0.000 1.133 296 I CA 2.079 63.348 61.300 -0.052 0.000 1.413 296 I CB -0.453 37.521 38.000 -0.043 0.000 1.073 296 I HN 0.180 nan 8.210 nan 0.000 0.424 297 D N -0.156 120.186 120.400 -0.098 0.000 2.305 297 D HA -0.039 4.602 4.640 0.000 0.000 0.206 297 D C 2.222 178.457 176.300 -0.108 0.000 0.974 297 D CA 0.867 54.810 54.000 -0.095 0.000 0.871 297 D CB 0.171 40.912 40.800 -0.098 0.000 0.947 297 D HN 0.285 nan 8.370 nan 0.000 0.516 298 V N 0.251 120.068 119.914 -0.161 0.000 2.548 298 V HA -0.110 4.010 4.120 0.000 0.000 0.249 298 V C 1.762 177.856 176.094 -0.000 0.000 1.055 298 V CA 1.236 63.478 62.300 -0.097 0.000 1.065 298 V CB -0.119 31.650 31.823 -0.090 0.000 0.681 298 V HN 0.247 nan 8.190 nan 0.000 0.462 299 L N -0.133 121.076 121.223 -0.024 0.000 2.131 299 L HA -0.034 4.306 4.340 0.000 0.000 0.206 299 L C 2.346 179.215 176.870 -0.003 0.000 1.087 299 L CA 1.188 56.013 54.840 -0.026 0.000 0.767 299 L CB -0.672 41.334 42.059 -0.089 0.000 0.917 299 L HN 0.337 nan 8.230 nan 0.000 0.441 300 N N 0.481 119.172 118.700 -0.016 0.000 2.309 300 N HA -0.108 4.632 4.740 0.000 0.000 0.182 300 N C 1.796 177.309 175.510 0.006 0.000 1.018 300 N CA 1.369 54.415 53.050 -0.006 0.000 0.876 300 N CB -0.242 38.235 38.487 -0.017 0.000 0.972 300 N HN 0.323 nan 8.380 nan 0.000 0.434 301 G N 0.184 108.986 108.800 0.005 0.000 2.403 301 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 301 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 301 G C 1.527 176.448 174.900 0.034 0.000 1.154 301 G CA 0.615 45.723 45.100 0.013 0.000 0.784 301 G HN 0.291 nan 8.290 nan 0.000 0.538 302 V N 0.044 119.995 119.914 0.062 0.000 2.871 302 V HA 0.206 4.326 4.120 0.000 0.000 0.256 302 V C 2.322 178.464 176.094 0.080 0.000 1.082 302 V CA 1.110 63.465 62.300 0.091 0.000 1.105 302 V CB -0.079 31.857 31.823 0.187 0.000 0.713 302 V HN 0.342 nan 8.190 nan 0.000 0.473 303 L N -0.294 120.966 121.223 0.063 0.000 2.463 303 L HA 0.289 4.630 4.340 0.000 0.000 0.219 303 L C 2.732 179.623 176.870 0.036 0.000 1.088 303 L CA 0.783 55.654 54.840 0.053 0.000 0.849 303 L CB -0.666 41.419 42.059 0.043 0.000 1.012 303 L HN 0.373 nan 8.230 nan 0.000 0.468 304 A N 1.947 124.783 122.820 0.027 0.000 1.881 304 A HA -0.215 4.105 4.320 0.000 0.000 0.219 304 A C 0.066 177.662 177.584 0.019 0.000 1.215 304 A CA 2.461 54.509 52.037 0.018 0.000 0.648 304 A CB -2.061 16.946 19.000 0.012 0.000 0.832 304 A HN 0.297 nan 8.150 nan 0.000 0.455 305 P HA -0.143 nan 4.420 nan 0.000 0.216 305 P C 1.644 178.960 177.300 0.027 0.000 1.153 305 P CA 1.367 64.479 63.100 0.019 0.000 0.848 305 P CB -0.276 31.434 31.700 0.017 0.000 0.787 306 I N -0.050 120.540 120.570 0.034 0.000 2.185 306 I HA -0.277 3.893 4.170 0.000 0.000 0.246 306 I C 2.919 179.061 176.117 0.041 0.000 1.088 306 I CA 1.674 62.999 61.300 0.041 0.000 1.347 306 I CB -0.510 37.518 38.000 0.048 0.000 1.041 306 I HN -0.089 nan 8.210 nan 0.000 0.415 307 R N 0.239 120.759 120.500 0.034 0.000 2.081 307 R HA -0.152 4.188 4.340 0.000 0.000 0.235 307 R C 2.425 178.741 176.300 0.027 0.000 1.131 307 R CA 2.119 58.237 56.100 0.030 0.000 0.960 307 R CB -0.840 29.473 30.300 0.022 0.000 0.856 307 R HN 0.539 nan 8.270 nan 0.000 0.436 308 T N -1.270 113.296 114.554 0.021 0.000 2.867 308 T HA -0.115 4.235 4.350 0.000 0.000 0.268 308 T C 1.996 176.705 174.700 0.014 0.000 1.057 308 T CA 0.839 62.946 62.100 0.010 0.000 1.136 308 T CB -0.093 68.776 68.868 0.002 0.000 0.874 308 T HN 0.176 nan 8.240 nan 0.000 0.466 309 R N 0.744 121.266 120.500 0.037 0.000 2.075 309 R HA 0.088 4.428 4.340 0.000 0.000 0.232 309 R C 2.889 179.271 176.300 0.138 0.000 1.126 309 R CA 0.983 57.128 56.100 0.075 0.000 0.963 309 R CB -0.228 30.132 30.300 0.100 0.000 0.858 309 R HN 0.367 nan 8.270 nan 0.000 0.435 310 R N 0.042 120.608 120.500 0.110 0.000 2.080 310 R HA -0.167 4.173 4.340 0.000 0.000 0.236 310 R C 2.098 178.454 176.300 0.094 0.000 1.137 310 R CA 1.748 57.916 56.100 0.114 0.000 0.943 310 R CB -0.389 29.950 30.300 0.064 0.000 0.846 310 R HN 0.302 nan 8.270 nan 0.000 0.431 311 A N 1.139 123.986 122.820 0.046 0.000 1.917 311 A HA -0.242 4.079 4.320 0.000 0.000 0.219 311 A C 1.930 179.510 177.584 -0.007 0.000 1.182 311 A CA 1.935 53.982 52.037 0.018 0.000 0.633 311 A CB -0.563 18.438 19.000 0.002 0.000 0.819 311 A HN 0.558 nan 8.150 nan 0.000 0.448 312 E N -1.547 118.626 120.200 -0.045 0.000 2.085 312 E HA -0.226 4.124 4.350 0.000 0.000 0.194 312 E C 1.835 178.311 176.600 -0.207 0.000 0.994 312 E CA 1.706 58.012 56.400 -0.157 0.000 0.801 312 E CB -0.325 29.221 29.700 -0.257 0.000 0.743 312 E HN 0.849 nan 8.360 nan 0.000 0.453 313 Y N 0.954 121.235 120.300 -0.032 0.000 2.337 313 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 313 Y C 2.170 178.057 175.900 -0.021 0.000 1.123 313 Y CA 0.732 58.812 58.100 -0.033 0.000 1.201 313 Y CB 0.152 38.584 38.460 -0.046 0.000 1.011 313 Y HN 0.025 nan 8.280 nan 0.000 0.545 314 E N 0.083 120.351 120.200 0.113 0.000 2.153 314 E HA -0.239 4.111 4.350 0.000 0.000 0.194 314 E C 2.136 178.756 176.600 0.034 0.000 0.988 314 E CA 0.807 57.245 56.400 0.064 0.000 0.811 314 E CB -0.071 29.654 29.700 0.042 0.000 0.746 314 E HN 0.334 nan 8.360 nan 0.000 0.466 315 R N 0.613 121.119 120.500 0.009 0.000 2.240 315 R HA -0.067 4.273 4.340 0.000 0.000 0.203 315 R C 0.146 176.440 176.300 -0.010 0.000 1.011 315 R CA 0.665 56.760 56.100 -0.009 0.000 1.007 315 R CB 0.421 30.703 30.300 -0.030 0.000 0.911 315 R HN -0.084 nan 8.270 nan 0.000 0.468 316 D N 0.468 120.865 120.400 -0.005 0.000 2.863 316 D HA 0.154 4.794 4.640 0.000 0.000 0.323 316 D C -1.751 174.594 176.300 0.075 0.000 1.286 316 D CA -2.254 51.749 54.000 0.005 0.000 0.921 316 D CB 1.278 42.039 40.800 -0.065 0.000 1.024 316 D HN 0.080 nan 8.370 nan 0.000 0.505 317 P HA -0.141 nan 4.420 nan 0.000 0.218 317 P C 0.772 178.114 177.300 0.070 0.000 1.148 317 P CA 0.971 64.112 63.100 0.069 0.000 0.822 317 P CB 0.402 32.127 31.700 0.041 0.000 0.784 318 D N 1.028 121.462 120.400 0.057 0.000 2.149 318 D HA -0.161 4.479 4.640 0.000 0.000 0.198 318 D C 2.047 178.394 176.300 0.078 0.000 0.990 318 D CA 1.440 55.472 54.000 0.053 0.000 0.839 318 D CB -0.789 40.033 40.800 0.037 0.000 0.948 318 D HN 0.175 nan 8.370 nan 0.000 0.460 319 A N 1.370 124.254 122.820 0.106 0.000 1.902 319 A HA -0.081 4.239 4.320 0.000 0.000 0.217 319 A C 2.681 180.371 177.584 0.177 0.000 1.181 319 A CA 1.177 53.307 52.037 0.155 0.000 0.623 319 A CB -0.817 18.308 19.000 0.208 0.000 0.818 319 A HN 0.168 nan 8.150 nan 0.000 0.443 320 V N -0.156 119.855 119.914 0.163 0.000 2.287 320 V HA -0.248 3.872 4.120 0.000 0.000 0.248 320 V C 2.477 178.649 176.094 0.131 0.000 1.053 320 V CA 1.984 64.350 62.300 0.111 0.000 1.027 320 V CB -0.885 30.978 31.823 0.066 0.000 0.646 320 V HN 0.580 nan 8.190 nan 0.000 0.447 321 L N 0.015 121.292 121.223 0.090 0.000 2.131 321 L HA -0.098 4.242 4.340 0.000 0.000 0.210 321 L C 2.436 179.349 176.870 0.072 0.000 1.092 321 L CA 1.843 56.720 54.840 0.062 0.000 0.759 321 L CB -0.791 41.293 42.059 0.042 0.000 0.903 321 L HN 0.166 nan 8.230 nan 0.000 0.435 322 R N -1.027 119.534 120.500 0.102 0.000 2.070 322 R HA -0.205 4.135 4.340 0.000 0.000 0.233 322 R C 2.317 178.702 176.300 0.142 0.000 1.137 322 R CA 2.143 58.305 56.100 0.103 0.000 0.945 322 R CB -0.911 29.454 30.300 0.110 0.000 0.845 322 R HN 0.456 nan 8.270 nan 0.000 0.430 323 F N -0.127 119.820 119.950 -0.006 0.000 2.087 323 F HA -0.292 4.235 4.527 0.000 0.000 0.299 323 F C 1.785 177.567 175.800 -0.031 0.000 1.100 323 F CA 1.537 59.521 58.000 -0.027 0.000 1.226 323 F CB -0.087 38.879 39.000 -0.058 0.000 0.983 323 F HN -0.122 nan 8.300 nan 0.000 0.479 324 V N 0.402 120.283 119.914 -0.056 0.000 2.323 324 V HA -0.290 3.830 4.120 0.000 0.000 0.244 324 V C 2.589 178.615 176.094 -0.113 0.000 1.041 324 V CA 2.248 64.444 62.300 -0.174 0.000 1.025 324 V CB -1.071 30.703 31.823 -0.082 0.000 0.656 324 V HN 0.650 nan 8.190 nan 0.000 0.451 325 T N -1.656 112.873 114.554 -0.041 0.000 2.777 325 T HA -0.182 4.168 4.350 0.000 0.000 0.266 325 T C 1.657 176.340 174.700 -0.027 0.000 1.040 325 T CA 1.588 63.673 62.100 -0.024 0.000 1.141 325 T CB -0.371 68.498 68.868 0.001 0.000 0.868 325 T HN 0.572 nan 8.240 nan 0.000 0.444 326 E N 1.121 121.308 120.200 -0.022 0.000 2.106 326 E HA 0.030 4.380 4.350 0.000 0.000 0.192 326 E C 2.570 179.136 176.600 -0.055 0.000 0.984 326 E CA 0.833 57.222 56.400 -0.017 0.000 0.806 326 E CB -0.535 29.174 29.700 0.014 0.000 0.750 326 E HN 0.691 nan 8.360 nan 0.000 0.458 327 G N 0.737 109.458 108.800 -0.132 0.000 2.408 327 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 327 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 327 G C 1.639 176.475 174.900 -0.107 0.000 1.150 327 G CA 1.155 46.137 45.100 -0.196 0.000 0.776 327 G HN 0.163 nan 8.290 nan 0.000 0.542 328 T N 1.594 116.100 114.554 -0.081 0.000 2.777 328 T HA 0.043 4.393 4.350 0.000 0.000 0.266 328 T C 2.838 177.559 174.700 0.035 0.000 1.040 328 T CA 1.433 63.528 62.100 -0.009 0.000 1.141 328 T CB -0.350 68.507 68.868 -0.017 0.000 0.868 328 T HN 0.355 nan 8.240 nan 0.000 0.444 329 A N 1.660 124.489 122.820 0.014 0.000 1.883 329 A HA -0.149 4.171 4.320 0.000 0.000 0.217 329 A C 2.285 179.900 177.584 0.052 0.000 1.186 329 A CA 1.979 54.033 52.037 0.029 0.000 0.624 329 A CB -0.603 18.407 19.000 0.016 0.000 0.822 329 A HN 0.423 nan 8.150 nan 0.000 0.444 330 R N -0.793 119.734 120.500 0.044 0.000 2.073 330 R HA -0.094 4.246 4.340 0.000 0.000 0.234 330 R C 2.292 178.699 176.300 0.178 0.000 1.134 330 R CA 1.591 57.734 56.100 0.072 0.000 0.952 330 R CB -0.698 29.608 30.300 0.009 0.000 0.850 330 R HN 0.462 nan 8.270 nan 0.000 0.433 331 G N 0.287 109.225 108.800 0.230 0.000 2.422 331 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 331 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 331 G C 1.494 176.626 174.900 0.387 0.000 1.146 331 G CA 0.693 46.084 45.100 0.486 0.000 0.769 331 G HN 0.329 nan 8.290 nan 0.000 0.547 332 R N 0.233 120.857 120.500 0.207 0.000 2.096 332 R HA -0.067 4.273 4.340 0.000 0.000 0.235 332 R C 2.363 178.697 176.300 0.056 0.000 1.127 332 R CA 1.651 57.807 56.100 0.094 0.000 0.968 332 R CB -0.225 30.108 30.300 0.055 0.000 0.861 332 R HN 0.341 nan 8.270 nan 0.000 0.440 333 E N -0.253 119.996 120.200 0.083 0.000 2.110 333 E HA -0.133 4.217 4.350 0.000 0.000 0.193 333 E C 1.722 178.354 176.600 0.054 0.000 0.988 333 E CA 1.458 57.893 56.400 0.059 0.000 0.804 333 E CB 0.019 29.760 29.700 0.069 0.000 0.745 333 E HN 0.200 nan 8.360 nan 0.000 0.458 334 V N 0.395 120.370 119.914 0.102 0.000 2.379 334 V HA -0.178 3.942 4.120 0.000 0.000 0.245 334 V C 2.300 178.358 176.094 -0.060 0.000 1.044 334 V CA 1.604 63.944 62.300 0.067 0.000 1.036 334 V CB -0.833 31.089 31.823 0.166 0.000 0.664 334 V HN 0.419 nan 8.190 nan 0.000 0.453 335 A N 0.222 122.962 122.820 -0.135 0.000 1.902 335 A HA -0.141 4.179 4.320 0.000 0.000 0.217 335 A C 2.418 179.893 177.584 -0.183 0.000 1.181 335 A CA 2.172 54.025 52.037 -0.307 0.000 0.623 335 A CB -0.796 17.955 19.000 -0.415 0.000 0.818 335 A HN 0.563 nan 8.150 nan 0.000 0.443 336 A N -0.759 122.001 122.820 -0.100 0.000 1.933 336 A HA -0.196 4.124 4.320 0.000 0.000 0.218 336 A C 2.116 179.667 177.584 -0.054 0.000 1.175 336 A CA 1.681 53.678 52.037 -0.065 0.000 0.628 336 A CB -0.554 18.429 19.000 -0.029 0.000 0.814 336 A HN 0.663 nan 8.150 nan 0.000 0.444 337 Q N -0.795 118.978 119.800 -0.044 0.000 2.020 337 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 337 Q C 2.240 178.208 176.000 -0.054 0.000 0.982 337 Q CA 2.147 57.930 55.803 -0.032 0.000 0.838 337 Q CB -0.544 28.184 28.738 -0.016 0.000 0.899 337 Q HN 0.662 nan 8.270 nan 0.000 0.423 338 T N 1.584 116.085 114.554 -0.089 0.000 2.720 338 T HA -0.129 4.221 4.350 0.000 0.000 0.268 338 T C 1.722 176.353 174.700 -0.115 0.000 1.037 338 T CA 0.805 62.837 62.100 -0.114 0.000 1.144 338 T CB -0.147 68.616 68.868 -0.174 0.000 0.864 338 T HN 0.106 nan 8.240 nan 0.000 0.444 339 L N 1.090 122.238 121.223 -0.125 0.000 2.083 339 L HA -0.020 4.320 4.340 0.000 0.000 0.209 339 L C 2.881 179.709 176.870 -0.071 0.000 1.083 339 L CA 1.860 56.640 54.840 -0.100 0.000 0.752 339 L CB -1.775 40.224 42.059 -0.099 0.000 0.899 339 L HN 0.396 nan 8.230 nan 0.000 0.433 340 G N -1.031 107.737 108.800 -0.053 0.000 2.446 340 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 340 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 340 G C 1.420 176.299 174.900 -0.036 0.000 1.168 340 G CA 0.191 45.272 45.100 -0.032 0.000 0.771 340 G HN 0.353 nan 8.290 nan 0.000 0.551 341 Q N 0.045 119.829 119.800 -0.026 0.000 2.167 341 Q HA 0.006 4.347 4.340 0.000 0.000 0.202 341 Q C 2.914 178.925 176.000 0.019 0.000 0.970 341 Q CA 0.662 56.464 55.803 -0.002 0.000 0.855 341 Q CB -0.498 28.241 28.738 0.001 0.000 0.911 341 Q HN 0.424 nan 8.270 nan 0.000 0.438 342 V N 1.055 120.968 119.914 -0.001 0.000 2.270 342 V HA -0.234 3.886 4.120 0.000 0.000 0.245 342 V C 2.363 178.444 176.094 -0.021 0.000 1.043 342 V CA 1.627 63.976 62.300 0.083 0.000 1.014 342 V CB -0.367 31.465 31.823 0.015 0.000 0.645 342 V HN 0.318 nan 8.190 nan 0.000 0.447 343 R N 0.142 120.549 120.500 -0.154 0.000 2.127 343 R HA -0.207 4.133 4.340 0.000 0.000 0.238 343 R C 2.419 178.524 176.300 -0.325 0.000 1.134 343 R CA 1.863 57.748 56.100 -0.358 0.000 0.975 343 R CB -0.424 29.520 30.300 -0.592 0.000 0.865 343 R HN 0.618 nan 8.270 nan 0.000 0.447 344 R N 0.489 120.886 120.500 -0.172 0.000 2.119 344 R HA 0.087 4.427 4.340 0.000 0.000 0.222 344 R C 2.106 178.373 176.300 -0.056 0.000 1.088 344 R CA 1.210 57.270 56.100 -0.065 0.000 0.984 344 R CB -0.271 30.031 30.300 0.003 0.000 0.884 344 R HN 0.090 nan 8.270 nan 0.000 0.447 345 A N 1.403 124.205 122.820 -0.031 0.000 1.933 345 A HA -0.033 4.287 4.320 0.000 0.000 0.218 345 A C 2.115 179.615 177.584 -0.140 0.000 1.175 345 A CA 1.409 53.451 52.037 0.008 0.000 0.628 345 A CB -0.427 18.681 19.000 0.180 0.000 0.814 345 A HN 0.413 nan 8.150 nan 0.000 0.444 346 M N -2.154 117.231 119.600 -0.357 0.000 2.618 346 M HA 0.089 4.570 4.480 0.000 0.000 0.240 346 M C 0.383 176.484 176.300 -0.333 0.000 1.123 346 M CA 0.262 55.158 55.300 -0.674 0.000 1.060 346 M CB 0.244 32.294 32.600 -0.916 0.000 1.535 346 M HN 0.289 nan 8.290 nan 0.000 0.507 347 R N 0.279 120.673 120.500 -0.177 0.000 3.641 347 R HA -0.125 4.215 4.340 0.000 0.000 0.286 347 R C -0.770 175.500 176.300 -0.049 0.000 1.153 347 R CA 0.373 56.428 56.100 -0.075 0.000 0.775 347 R CB -2.760 27.521 30.300 -0.032 0.000 1.215 347 R HN 0.372 nan 8.270 nan 0.000 0.474 348 L N 0.345 121.507 121.223 -0.101 0.000 2.485 348 L HA 0.083 4.423 4.340 0.000 0.000 0.275 348 L C 1.146 178.128 176.870 0.186 0.000 1.207 348 L CA -0.090 54.742 54.840 -0.013 0.000 0.855 348 L CB 0.103 42.085 42.059 -0.128 0.000 1.114 348 L HN 0.033 nan 8.230 nan 0.000 0.485 349 F N 2.285 122.274 119.950 0.066 0.000 2.623 349 F HA 0.256 4.783 4.527 0.000 0.000 0.383 349 F C 1.200 177.054 175.800 0.090 0.000 1.077 349 F CA 1.460 59.497 58.000 0.063 0.000 1.268 349 F CB 0.461 39.476 39.000 0.026 0.000 1.053 349 F HN 0.691 nan 8.300 nan 0.000 0.571 350 G N 3.679 112.031 108.800 -0.747 0.000 2.232 350 G HA2 -0.215 3.746 3.960 0.000 0.000 0.226 350 G HA3 -0.215 3.746 3.960 0.000 0.000 0.226 350 G C -0.007 174.500 174.900 -0.654 0.000 0.996 350 G CA 0.114 44.772 45.100 -0.737 0.000 0.626 350 G HN 0.924 nan 8.290 nan 0.000 0.509 351 H N 0.000 118.956 119.070 -0.190 0.000 2.539 351 H HA 0.000 4.556 4.556 0.000 0.000 0.296 351 H CA 0.000 55.977 56.048 -0.119 0.000 1.023 351 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496