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 3m1a_1_B DATA FIRST_RESID 4 DATA SEQUENCE SAKVWLVTGA SSGFGRAIAE AAVAAGDTVI GTARRTEALD DLVAAYPDRA DATA SEQUENCE EAISLDVTDG ERIDVVAADV LARYGRVDVL VNNAGRTQVG AFEETTEREL DATA SEQUENCE RDLFELHVFG PARLTRALLP QXRERGSGSV VNISSFGGQL SFAGFSAYSA DATA SEQUENCE TKAALEQLSE GLADEVAPFG IKVLIVEPGA FRTNLFGKGA AYFSEENPAY DATA SEQUENCE AEKVGPTRQL VQGXXXXQPG DPAKAAAAIR LALDTEKTPL RLALGGDAVD DATA SEQUENCE FLTGHLDSVR AELTEWEKVS RGTDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.633 174.600 0.055 0.000 1.055 4 S CA 0.000 58.224 58.200 0.041 0.000 1.107 4 S CB 0.000 63.221 63.200 0.035 0.000 0.593 5 A N 1.997 124.853 122.820 0.061 0.000 2.450 5 A HA 0.531 4.853 4.320 0.002 0.000 0.255 5 A C -0.118 177.526 177.584 0.099 0.000 1.096 5 A CA 0.246 52.332 52.037 0.082 0.000 0.778 5 A CB 0.013 19.058 19.000 0.075 0.000 1.031 5 A HN 0.555 nan 8.150 nan 0.000 0.494 6 K N 1.400 121.891 120.400 0.152 0.000 2.123 6 K HA 0.521 4.842 4.320 0.002 0.000 0.259 6 K C -1.047 175.674 176.600 0.203 0.000 0.960 6 K CA -0.705 55.670 56.287 0.146 0.000 0.872 6 K CB 1.998 34.591 32.500 0.155 0.000 1.079 6 K HN 0.400 nan 8.250 nan 0.000 0.440 7 V N 2.683 122.647 119.914 0.083 0.000 2.364 7 V HA 0.181 4.302 4.120 0.002 0.000 0.272 7 V C -0.995 175.099 176.094 0.000 0.000 1.036 7 V CA -0.666 61.675 62.300 0.069 0.000 0.880 7 V CB 0.101 31.927 31.823 0.005 0.000 0.991 7 V HN 0.612 nan 8.190 nan 0.000 0.460 8 W N 5.420 126.651 121.300 -0.114 0.000 2.391 8 W HA 0.639 5.301 4.660 0.002 0.000 0.311 8 W C -0.409 176.029 176.519 -0.136 0.000 1.087 8 W CA -0.746 56.536 57.345 -0.104 0.000 1.209 8 W CB 1.432 30.838 29.460 -0.089 0.000 1.273 8 W HN 0.355 nan 8.180 nan 0.000 0.482 9 L N 5.264 126.507 121.223 0.034 0.000 2.280 9 L HA 0.675 5.016 4.340 0.002 0.000 0.287 9 L C -1.036 175.864 176.870 0.050 0.000 1.023 9 L CA -0.727 54.113 54.840 0.001 0.000 0.819 9 L CB 1.001 43.030 42.059 -0.050 0.000 1.212 9 L HN 0.159 nan 8.230 nan 0.000 0.420 10 V N 4.015 123.968 119.914 0.064 0.000 2.350 10 V HA 0.440 4.561 4.120 0.002 0.000 0.285 10 V C 0.398 176.520 176.094 0.047 0.000 1.014 10 V CA -0.433 61.914 62.300 0.079 0.000 0.831 10 V CB 1.472 33.354 31.823 0.099 0.000 1.000 10 V HN 0.868 nan 8.190 nan 0.000 0.433 11 T N 0.932 115.509 114.554 0.037 0.000 2.899 11 T HA 0.517 4.868 4.350 0.002 0.000 0.295 11 T C 1.055 175.778 174.700 0.039 0.000 1.033 11 T CA 0.415 62.534 62.100 0.031 0.000 1.084 11 T CB 1.323 70.205 68.868 0.023 0.000 0.979 11 T HN 1.964 nan 8.240 nan 0.000 0.532 12 G N 0.992 109.816 108.800 0.039 0.000 2.295 12 G HA2 -0.044 3.917 3.960 0.002 0.000 0.287 12 G HA3 -0.044 3.917 3.960 0.002 0.000 0.287 12 G C 0.826 175.761 174.900 0.057 0.000 1.055 12 G CA 0.050 45.178 45.100 0.047 0.000 0.922 12 G HN 1.511 nan 8.290 nan 0.000 0.503 13 A N -0.104 122.748 122.820 0.054 0.000 2.119 13 A HA 0.327 4.648 4.320 0.002 0.000 0.217 13 A C 2.487 180.114 177.584 0.071 0.000 1.153 13 A CA 2.029 54.101 52.037 0.058 0.000 0.692 13 A CB -0.313 18.715 19.000 0.046 0.000 0.799 13 A HN 1.731 nan 8.150 nan 0.000 0.458 14 S N -0.475 115.267 115.700 0.070 0.000 2.562 14 S HA 0.164 4.635 4.470 0.002 0.000 0.221 14 S C 0.719 175.380 174.600 0.101 0.000 0.975 14 S CA 0.514 58.760 58.200 0.077 0.000 0.918 14 S CB -0.517 62.719 63.200 0.061 0.000 0.772 14 S HN 1.000 nan 8.310 nan 0.000 0.531 15 S N -1.192 114.578 115.700 0.116 0.000 2.607 15 S HA 0.750 5.221 4.470 0.002 0.000 0.273 15 S C 0.477 175.180 174.600 0.171 0.000 1.148 15 S CA -0.314 57.974 58.200 0.147 0.000 0.833 15 S CB 0.961 64.232 63.200 0.118 0.000 1.130 15 S HN 1.468 nan 8.310 nan 0.000 0.470 16 G N 1.369 110.303 108.800 0.224 0.000 2.582 16 G HA2 -0.309 3.652 3.960 0.002 0.000 0.288 16 G HA3 -0.309 3.652 3.960 0.002 0.000 0.288 16 G C 0.463 175.479 174.900 0.195 0.000 1.247 16 G CA 0.560 45.801 45.100 0.235 0.000 0.972 16 G HN 1.045 nan 8.290 nan 0.000 0.557 17 F N 1.712 121.578 119.950 -0.140 0.000 2.161 17 F HA -0.042 4.486 4.527 0.002 0.000 0.300 17 F C 3.009 178.728 175.800 -0.134 0.000 1.089 17 F CA 1.494 59.368 58.000 -0.210 0.000 1.282 17 F CB -0.368 38.504 39.000 -0.214 0.000 1.010 17 F HN 0.572 nan 8.300 nan 0.000 0.485 18 G N -0.137 108.741 108.800 0.129 0.000 2.446 18 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 18 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 18 G C 1.605 176.532 174.900 0.046 0.000 1.168 18 G CA 0.833 45.979 45.100 0.076 0.000 0.771 18 G HN 0.218 nan 8.290 nan 0.000 0.551 19 R N 0.468 121.020 120.500 0.086 0.000 2.080 19 R HA -0.023 4.318 4.340 0.002 0.000 0.236 19 R C 2.922 179.286 176.300 0.107 0.000 1.137 19 R CA 1.604 57.789 56.100 0.142 0.000 0.943 19 R CB -0.436 30.030 30.300 0.276 0.000 0.846 19 R HN 0.296 nan 8.270 nan 0.000 0.431 20 A N 0.755 123.516 122.820 -0.099 0.000 1.902 20 A HA -0.146 4.175 4.320 0.002 0.000 0.217 20 A C 2.156 179.571 177.584 -0.282 0.000 1.181 20 A CA 1.452 53.235 52.037 -0.424 0.000 0.623 20 A CB -0.472 17.855 19.000 -1.121 0.000 0.818 20 A HN 0.379 nan 8.150 nan 0.000 0.443 21 I N -0.457 119.966 120.570 -0.244 0.000 2.252 21 I HA -0.225 3.946 4.170 0.002 0.000 0.245 21 I C 2.955 178.905 176.117 -0.279 0.000 1.102 21 I CA 0.909 62.066 61.300 -0.238 0.000 1.385 21 I CB -0.283 37.660 38.000 -0.095 0.000 1.064 21 I HN 0.347 nan 8.210 nan 0.000 0.414 22 A N 0.415 123.140 122.820 -0.159 0.000 1.908 22 A HA -0.239 4.082 4.320 0.002 0.000 0.218 22 A C 2.213 179.665 177.584 -0.220 0.000 1.181 22 A CA 1.776 53.712 52.037 -0.169 0.000 0.627 22 A CB -0.567 18.399 19.000 -0.056 0.000 0.818 22 A HN 0.442 nan 8.150 nan 0.000 0.445 23 E N -0.485 119.638 120.200 -0.127 0.000 2.106 23 E HA -0.059 4.293 4.350 0.002 0.000 0.192 23 E C 2.316 178.803 176.600 -0.189 0.000 0.984 23 E CA 0.812 57.155 56.400 -0.096 0.000 0.806 23 E CB -0.245 29.502 29.700 0.079 0.000 0.750 23 E HN 0.622 nan 8.360 nan 0.000 0.458 24 A N 1.486 124.170 122.820 -0.227 0.000 1.930 24 A HA -0.079 4.242 4.320 0.002 0.000 0.217 24 A C 2.372 179.720 177.584 -0.394 0.000 1.175 24 A CA 1.523 53.401 52.037 -0.264 0.000 0.627 24 A CB -0.543 18.299 19.000 -0.263 0.000 0.815 24 A HN 0.286 nan 8.150 nan 0.000 0.443 25 A N 0.105 122.560 122.820 -0.608 0.000 1.865 25 A HA -0.065 4.256 4.320 0.002 0.000 0.217 25 A C 2.341 179.612 177.584 -0.520 0.000 1.191 25 A CA 2.542 54.096 52.037 -0.805 0.000 0.623 25 A CB -1.347 16.870 19.000 -1.305 0.000 0.826 25 A HN 1.098 nan 8.150 nan 0.000 0.444 26 V N -2.281 117.321 119.914 -0.520 0.000 2.427 26 V HA -0.031 4.090 4.120 0.002 0.000 0.248 26 V C 2.587 178.340 176.094 -0.569 0.000 1.051 26 V CA 1.734 63.653 62.300 -0.635 0.000 1.048 26 V CB -1.625 29.579 31.823 -1.032 0.000 0.666 26 V HN 0.526 nan 8.190 nan 0.000 0.456 27 A N 0.760 123.336 122.820 -0.406 0.000 1.972 27 A HA 0.166 4.487 4.320 0.002 0.000 0.219 27 A C 2.274 179.801 177.584 -0.096 0.000 1.169 27 A CA 1.894 53.850 52.037 -0.136 0.000 0.635 27 A CB -0.808 18.164 19.000 -0.047 0.000 0.810 27 A HN 0.991 nan 8.150 nan 0.000 0.446 28 A N -2.070 120.659 122.820 -0.152 0.000 2.251 28 A HA 0.428 4.749 4.320 0.002 0.000 0.209 28 A C 1.712 179.258 177.584 -0.063 0.000 1.187 28 A CA 1.155 53.135 52.037 -0.095 0.000 0.823 28 A CB -0.770 18.163 19.000 -0.112 0.000 0.846 28 A HN 1.811 nan 8.150 nan 0.000 0.486 29 G N -0.679 108.071 108.800 -0.083 0.000 2.176 29 G HA2 -0.189 3.772 3.960 0.002 0.000 0.232 29 G HA3 -0.189 3.772 3.960 0.002 0.000 0.232 29 G C -0.169 174.716 174.900 -0.026 0.000 0.986 29 G CA 0.134 45.215 45.100 -0.032 0.000 0.643 29 G HN 0.462 nan 8.290 nan 0.000 0.522 30 D N 0.739 121.099 120.400 -0.066 0.000 2.371 30 D HA 0.517 5.158 4.640 0.002 0.000 0.242 30 D C 0.578 176.862 176.300 -0.026 0.000 1.218 30 D CA 0.605 54.602 54.000 -0.004 0.000 0.945 30 D CB 0.666 41.466 40.800 -0.000 0.000 1.137 30 D HN 0.068 nan 8.370 nan 0.000 0.464 31 T N 0.337 114.932 114.554 0.068 0.000 2.829 31 T HA 0.483 4.834 4.350 0.002 0.000 0.282 31 T C -0.268 174.456 174.700 0.038 0.000 0.990 31 T CA -0.571 61.566 62.100 0.062 0.000 1.028 31 T CB 1.156 70.106 68.868 0.137 0.000 0.951 31 T HN -0.026 nan 8.240 nan 0.000 0.460 32 V N 4.300 124.200 119.914 -0.023 0.000 2.588 32 V HA 0.509 4.630 4.120 0.002 0.000 0.304 32 V C -0.706 175.347 176.094 -0.068 0.000 1.042 32 V CA -0.858 61.423 62.300 -0.033 0.000 0.877 32 V CB 1.819 33.592 31.823 -0.084 0.000 0.996 32 V HN 0.753 nan 8.190 nan 0.000 0.425 33 I N 3.928 124.435 120.570 -0.105 0.000 2.330 33 I HA 0.646 4.817 4.170 0.002 0.000 0.289 33 I C 0.764 176.866 176.117 -0.026 0.000 1.001 33 I CA 0.274 61.512 61.300 -0.103 0.000 1.193 33 I CB 1.606 39.476 38.000 -0.217 0.000 1.345 33 I HN 0.692 nan 8.210 nan 0.000 0.461 34 G N 3.419 112.221 108.800 0.003 0.000 2.388 34 G HA2 0.662 4.623 3.960 0.002 0.000 0.330 34 G HA3 0.662 4.623 3.960 0.002 0.000 0.330 34 G C -0.467 174.448 174.900 0.025 0.000 1.142 34 G CA -0.428 44.684 45.100 0.020 0.000 0.908 34 G HN 0.507 nan 8.290 nan 0.000 0.473 35 T N -1.537 113.033 114.554 0.027 0.000 2.912 35 T HA 0.856 5.207 4.350 0.002 0.000 0.288 35 T C -0.220 174.499 174.700 0.032 0.000 1.030 35 T CA -0.232 61.885 62.100 0.028 0.000 1.020 35 T CB 2.083 70.965 68.868 0.023 0.000 1.056 35 T HN 1.748 nan 8.240 nan 0.000 0.480 36 A N 1.793 124.632 122.820 0.031 0.000 2.601 36 A HA 0.639 4.960 4.320 0.002 0.000 0.291 36 A C 0.741 178.341 177.584 0.027 0.000 1.075 36 A CA -0.971 51.085 52.037 0.032 0.000 0.671 36 A CB 1.076 20.098 19.000 0.036 0.000 1.277 36 A HN 0.803 nan 8.150 nan 0.000 0.417 37 R N -0.438 120.076 120.500 0.024 0.000 2.092 37 R HA 0.015 4.356 4.340 0.002 0.000 0.231 37 R C 0.579 176.891 176.300 0.020 0.000 1.119 37 R CA 1.030 57.142 56.100 0.019 0.000 0.970 37 R CB 0.093 30.402 30.300 0.015 0.000 0.864 37 R HN 0.534 nan 8.270 nan 0.000 0.440 38 R N 0.964 121.478 120.500 0.023 0.000 2.337 38 R HA 0.062 4.403 4.340 0.002 0.000 0.319 38 R C 0.887 177.203 176.300 0.026 0.000 0.954 38 R CA -0.063 56.051 56.100 0.023 0.000 0.840 38 R CB 1.226 31.539 30.300 0.022 0.000 1.164 38 R HN 0.142 nan 8.270 nan 0.000 0.472 39 T N -0.167 114.403 114.554 0.026 0.000 2.803 39 T HA -0.168 4.183 4.350 0.002 0.000 0.269 39 T C 1.126 175.844 174.700 0.030 0.000 1.052 39 T CA 1.289 63.407 62.100 0.030 0.000 1.136 39 T CB 0.004 68.891 68.868 0.030 0.000 0.864 39 T HN 0.538 nan 8.240 nan 0.000 0.467 40 E N 1.992 122.208 120.200 0.027 0.000 2.209 40 E HA 0.060 4.411 4.350 0.002 0.000 0.196 40 E C 2.428 179.045 176.600 0.028 0.000 0.993 40 E CA 1.107 57.522 56.400 0.025 0.000 0.819 40 E CB -0.780 28.933 29.700 0.021 0.000 0.745 40 E HN 0.742 nan 8.360 nan 0.000 0.477 41 A N 0.129 122.967 122.820 0.030 0.000 2.076 41 A HA -0.134 4.187 4.320 0.002 0.000 0.220 41 A C 1.807 179.414 177.584 0.038 0.000 1.160 41 A CA 1.048 53.106 52.037 0.034 0.000 0.653 41 A CB -0.316 18.706 19.000 0.038 0.000 0.801 41 A HN 0.243 nan 8.150 nan 0.000 0.455 42 L N -0.779 120.468 121.223 0.039 0.000 2.667 42 L HA 0.078 4.419 4.340 0.002 0.000 0.232 42 L C 1.000 177.897 176.870 0.045 0.000 1.138 42 L CA -0.188 54.679 54.840 0.045 0.000 0.921 42 L CB 0.019 42.106 42.059 0.047 0.000 1.180 42 L HN 0.126 nan 8.230 nan 0.000 0.487 43 D N 0.879 121.301 120.400 0.036 0.000 2.149 43 D HA -0.244 4.397 4.640 0.002 0.000 0.194 43 D C 1.592 177.911 176.300 0.033 0.000 1.001 43 D CA 1.532 55.551 54.000 0.032 0.000 0.849 43 D CB 0.060 40.874 40.800 0.023 0.000 0.939 43 D HN 0.325 nan 8.370 nan 0.000 0.449 44 D N -0.107 120.311 120.400 0.031 0.000 2.097 44 D HA -0.128 4.514 4.640 0.002 0.000 0.195 44 D C 2.273 178.605 176.300 0.054 0.000 0.989 44 D CA 0.377 54.394 54.000 0.027 0.000 0.827 44 D CB -0.317 40.494 40.800 0.018 0.000 0.966 44 D HN 0.139 nan 8.370 nan 0.000 0.456 45 L N 1.165 122.436 121.223 0.079 0.000 1.989 45 L HA -0.179 4.162 4.340 0.002 0.000 0.211 45 L C 2.376 179.340 176.870 0.155 0.000 1.071 45 L CA 1.444 56.366 54.840 0.136 0.000 0.749 45 L CB -0.519 41.602 42.059 0.103 0.000 0.890 45 L HN -0.140 nan 8.230 nan 0.000 0.431 46 V N -0.131 119.844 119.914 0.101 0.000 2.427 46 V HA -0.249 3.872 4.120 0.002 0.000 0.248 46 V C 2.729 178.865 176.094 0.069 0.000 1.051 46 V CA 1.498 63.854 62.300 0.094 0.000 1.048 46 V CB -1.284 30.581 31.823 0.070 0.000 0.666 46 V HN 0.612 nan 8.190 nan 0.000 0.456 47 A N -0.065 122.778 122.820 0.039 0.000 1.930 47 A HA -0.001 4.320 4.320 0.002 0.000 0.217 47 A C 2.378 179.935 177.584 -0.045 0.000 1.175 47 A CA 1.758 53.796 52.037 0.002 0.000 0.627 47 A CB -0.571 18.425 19.000 -0.006 0.000 0.815 47 A HN 0.543 nan 8.150 nan 0.000 0.443 48 A N -1.943 120.839 122.820 -0.063 0.000 1.968 48 A HA 0.151 4.472 4.320 0.002 0.000 0.217 48 A C 0.648 177.921 177.584 -0.518 0.000 1.169 48 A CA 0.817 52.687 52.037 -0.278 0.000 0.638 48 A CB -0.300 18.541 19.000 -0.264 0.000 0.812 48 A HN 0.532 nan 8.150 nan 0.000 0.446 49 Y N -1.384 118.920 120.300 0.007 0.000 2.584 49 Y HA 0.321 4.872 4.550 0.002 0.000 0.358 49 Y C -2.090 173.822 175.900 0.021 0.000 1.028 49 Y CA -2.018 56.089 58.100 0.011 0.000 1.148 49 Y CB 0.888 39.352 38.460 0.007 0.000 1.126 49 Y HN 0.180 nan 8.280 nan 0.000 0.658 50 P HA -0.115 nan 4.420 nan 0.000 0.220 50 P C 0.692 178.048 177.300 0.093 0.000 1.148 50 P CA 1.568 64.715 63.100 0.078 0.000 0.803 50 P CB 0.526 32.248 31.700 0.037 0.000 0.782 51 D N -1.587 118.877 120.400 0.107 0.000 2.366 51 D HA 0.083 4.724 4.640 0.002 0.000 0.205 51 D C 1.571 177.944 176.300 0.122 0.000 1.022 51 D CA 0.493 54.551 54.000 0.097 0.000 0.868 51 D CB 0.151 40.998 40.800 0.077 0.000 0.953 51 D HN 0.199 nan 8.370 nan 0.000 0.514 52 R N -0.299 120.289 120.500 0.146 0.000 2.509 52 R HA 0.424 4.766 4.340 0.002 0.000 0.297 52 R C -0.112 176.244 176.300 0.094 0.000 0.951 52 R CA -0.088 56.086 56.100 0.123 0.000 1.103 52 R CB 1.754 32.104 30.300 0.083 0.000 1.283 52 R HN -0.082 nan 8.270 nan 0.000 0.534 53 A N 1.246 124.138 122.820 0.120 0.000 2.386 53 A HA 0.548 4.869 4.320 0.002 0.000 0.311 53 A C -1.201 176.451 177.584 0.113 0.000 1.068 53 A CA -0.479 51.611 52.037 0.088 0.000 0.743 53 A CB 1.711 20.768 19.000 0.096 0.000 1.258 53 A HN 0.126 nan 8.150 nan 0.000 0.429 54 E N 1.145 121.403 120.200 0.096 0.000 2.314 54 E HA 0.638 4.989 4.350 0.002 0.000 0.272 54 E C -0.954 175.688 176.600 0.070 0.000 0.884 54 E CA -0.767 55.698 56.400 0.108 0.000 0.753 54 E CB 2.058 31.866 29.700 0.181 0.000 1.213 54 E HN 0.948 nan 8.360 nan 0.000 0.432 55 A N 4.938 127.797 122.820 0.066 0.000 2.292 55 A HA 0.653 4.974 4.320 0.002 0.000 0.319 55 A C -0.704 176.911 177.584 0.051 0.000 1.206 55 A CA -0.482 51.586 52.037 0.051 0.000 0.835 55 A CB 0.323 19.352 19.000 0.048 0.000 1.164 55 A HN 0.584 nan 8.150 nan 0.000 0.505 56 I N 1.429 122.024 120.570 0.043 0.000 2.498 56 I HA 0.242 4.413 4.170 0.002 0.000 0.290 56 I C 0.420 176.557 176.117 0.033 0.000 1.032 56 I CA -0.512 60.813 61.300 0.041 0.000 1.073 56 I CB 2.278 40.304 38.000 0.043 0.000 1.251 56 I HN 0.589 nan 8.210 nan 0.000 0.426 57 S N 6.176 121.894 115.700 0.030 0.000 2.510 57 S HA 0.503 4.974 4.470 0.002 0.000 0.279 57 S C -0.768 173.845 174.600 0.022 0.000 1.284 57 S CA -0.136 58.079 58.200 0.025 0.000 1.059 57 S CB 0.088 63.302 63.200 0.022 0.000 0.901 57 S HN 0.401 nan 8.310 nan 0.000 0.491 58 L N 5.270 126.505 121.223 0.020 0.000 2.562 58 L HA 0.501 4.843 4.340 0.002 0.000 0.266 58 L C -1.504 175.376 176.870 0.016 0.000 0.949 58 L CA -0.373 54.477 54.840 0.018 0.000 0.879 58 L CB 2.134 44.204 42.059 0.019 0.000 1.278 58 L HN 0.579 nan 8.230 nan 0.000 0.404 59 D N 3.852 124.259 120.400 0.013 0.000 2.359 59 D HA 0.182 4.823 4.640 0.002 0.000 0.230 59 D C 0.788 177.095 176.300 0.012 0.000 1.118 59 D CA -0.061 53.945 54.000 0.010 0.000 0.844 59 D CB 1.887 42.690 40.800 0.005 0.000 1.059 59 D HN 0.411 nan 8.370 nan 0.000 0.493 60 V N 3.538 123.460 119.914 0.014 0.000 3.078 60 V HA -0.158 3.963 4.120 0.002 0.000 0.265 60 V C 2.239 178.349 176.094 0.026 0.000 1.122 60 V CA 2.203 64.515 62.300 0.020 0.000 1.141 60 V CB -0.580 31.256 31.823 0.022 0.000 0.735 60 V HN 0.785 nan 8.190 nan 0.000 0.498 61 T N -3.184 111.380 114.554 0.017 0.000 3.129 61 T HA -0.007 4.344 4.350 0.002 0.000 0.251 61 T C 0.630 175.337 174.700 0.013 0.000 1.117 61 T CA 0.224 62.337 62.100 0.021 0.000 1.034 61 T CB -0.118 68.754 68.868 0.006 0.000 0.968 61 T HN 0.358 nan 8.240 nan 0.000 0.526 62 D N 0.929 121.335 120.400 0.010 0.000 2.473 62 D HA 0.431 5.072 4.640 0.002 0.000 0.226 62 D C 1.428 177.731 176.300 0.005 0.000 1.089 62 D CA -0.511 53.491 54.000 0.002 0.000 0.883 62 D CB 0.805 41.606 40.800 0.001 0.000 1.029 62 D HN 0.171 nan 8.370 nan 0.000 0.517 63 G N 3.013 111.814 108.800 0.001 0.000 2.442 63 G HA2 -0.290 3.671 3.960 0.002 0.000 0.219 63 G HA3 -0.290 3.671 3.960 0.002 0.000 0.219 63 G C 1.358 176.257 174.900 -0.001 0.000 1.141 63 G CA 0.549 45.650 45.100 0.002 0.000 0.763 63 G HN 0.408 nan 8.290 nan 0.000 0.554 64 E N 0.112 120.308 120.200 -0.006 0.000 2.049 64 E HA -0.128 4.223 4.350 0.002 0.000 0.198 64 E C 2.511 179.111 176.600 0.001 0.000 1.007 64 E CA 1.122 57.519 56.400 -0.004 0.000 0.809 64 E CB -0.249 29.446 29.700 -0.007 0.000 0.749 64 E HN 0.328 nan 8.360 nan 0.000 0.450 65 R N 0.363 120.865 120.500 0.003 0.000 2.096 65 R HA -0.006 4.335 4.340 0.002 0.000 0.235 65 R C 2.214 178.520 176.300 0.010 0.000 1.127 65 R CA 1.131 57.235 56.100 0.007 0.000 0.968 65 R CB -0.613 29.692 30.300 0.008 0.000 0.861 65 R HN 0.238 nan 8.270 nan 0.000 0.440 66 I N 0.662 121.238 120.570 0.010 0.000 2.194 66 I HA -0.325 3.846 4.170 0.002 0.000 0.246 66 I C 1.466 177.589 176.117 0.009 0.000 1.093 66 I CA 1.717 63.023 61.300 0.011 0.000 1.355 66 I CB -0.381 37.628 38.000 0.015 0.000 1.046 66 I HN 0.228 nan 8.210 nan 0.000 0.413 67 D N 0.354 120.758 120.400 0.007 0.000 2.097 67 D HA -0.128 4.513 4.640 0.002 0.000 0.197 67 D C 2.368 178.673 176.300 0.008 0.000 0.984 67 D CA 1.131 55.134 54.000 0.005 0.000 0.826 67 D CB -0.458 40.342 40.800 0.001 0.000 0.973 67 D HN 0.122 nan 8.370 nan 0.000 0.460 68 V N 0.774 120.693 119.914 0.009 0.000 2.287 68 V HA -0.229 3.892 4.120 0.002 0.000 0.248 68 V C 2.659 178.765 176.094 0.019 0.000 1.053 68 V CA 1.232 63.539 62.300 0.012 0.000 1.027 68 V CB -0.570 31.259 31.823 0.011 0.000 0.646 68 V HN 0.060 nan 8.190 nan 0.000 0.447 69 V N 0.159 120.085 119.914 0.019 0.000 2.307 69 V HA -0.238 3.883 4.120 0.002 0.000 0.245 69 V C 2.717 178.826 176.094 0.026 0.000 1.045 69 V CA 1.947 64.263 62.300 0.025 0.000 1.024 69 V CB -1.196 30.640 31.823 0.022 0.000 0.651 69 V HN 0.558 nan 8.190 nan 0.000 0.449 70 A N 0.142 122.972 122.820 0.016 0.000 1.883 70 A HA -0.190 4.131 4.320 0.002 0.000 0.217 70 A C 2.424 180.020 177.584 0.021 0.000 1.186 70 A CA 2.422 54.466 52.037 0.012 0.000 0.624 70 A CB -0.873 18.130 19.000 0.004 0.000 0.822 70 A HN 0.586 nan 8.150 nan 0.000 0.444 71 A N -0.329 122.503 122.820 0.020 0.000 1.898 71 A HA -0.160 4.161 4.320 0.002 0.000 0.216 71 A C 1.853 179.459 177.584 0.037 0.000 1.181 71 A CA 2.121 54.171 52.037 0.022 0.000 0.620 71 A CB -0.695 18.313 19.000 0.014 0.000 0.819 71 A HN 0.550 nan 8.150 nan 0.000 0.442 72 D N -0.444 119.982 120.400 0.043 0.000 2.117 72 D HA -0.127 4.514 4.640 0.002 0.000 0.197 72 D C 1.797 178.160 176.300 0.106 0.000 0.987 72 D CA 1.625 55.660 54.000 0.060 0.000 0.829 72 D CB -0.104 40.730 40.800 0.056 0.000 0.961 72 D HN 0.142 nan 8.370 nan 0.000 0.460 73 V N 0.417 120.401 119.914 0.116 0.000 2.307 73 V HA -0.196 3.925 4.120 0.002 0.000 0.245 73 V C 2.678 178.894 176.094 0.204 0.000 1.045 73 V CA 1.257 63.670 62.300 0.189 0.000 1.024 73 V CB -0.510 31.348 31.823 0.058 0.000 0.651 73 V HN 0.315 nan 8.190 nan 0.000 0.449 74 L N 0.056 121.340 121.223 0.102 0.000 2.079 74 L HA -0.181 4.160 4.340 0.002 0.000 0.210 74 L C 2.694 179.611 176.870 0.077 0.000 1.081 74 L CA 1.576 56.463 54.840 0.079 0.000 0.752 74 L CB -0.772 41.309 42.059 0.036 0.000 0.896 74 L HN 0.382 nan 8.230 nan 0.000 0.433 75 A N 0.009 122.867 122.820 0.064 0.000 1.898 75 A HA -0.157 4.164 4.320 0.002 0.000 0.216 75 A C 2.385 179.982 177.584 0.021 0.000 1.181 75 A CA 1.343 53.402 52.037 0.035 0.000 0.620 75 A CB -0.309 18.705 19.000 0.024 0.000 0.819 75 A HN 0.334 nan 8.150 nan 0.000 0.442 76 R N -2.630 117.890 120.500 0.033 0.000 2.156 76 R HA 0.089 4.430 4.340 0.002 0.000 0.207 76 R C 1.458 177.625 176.300 -0.222 0.000 1.040 76 R CA 1.013 57.054 56.100 -0.099 0.000 1.013 76 R CB -0.120 30.094 30.300 -0.142 0.000 0.931 76 R HN 0.670 nan 8.270 nan 0.000 0.465 77 Y N -1.068 119.239 120.300 0.011 0.000 2.509 77 Y HA 0.227 4.778 4.550 0.001 0.000 0.270 77 Y C 1.725 177.630 175.900 0.008 0.000 1.103 77 Y CA 0.533 58.641 58.100 0.014 0.000 1.278 77 Y CB 0.869 39.341 38.460 0.019 0.000 1.087 77 Y HN 0.247 nan 8.280 nan 0.000 0.542 78 G N 1.041 109.918 108.800 0.128 0.000 2.217 78 G HA2 -0.281 3.680 3.960 0.002 0.000 0.246 78 G HA3 -0.281 3.680 3.960 0.002 0.000 0.246 78 G C 0.284 175.221 174.900 0.061 0.000 0.990 78 G CA 0.257 45.398 45.100 0.067 0.000 0.627 78 G HN 0.493 nan 8.290 nan 0.000 0.522 79 R N -2.257 118.293 120.500 0.084 0.000 2.828 79 R HA 0.604 4.945 4.340 0.002 0.000 0.280 79 R C -2.091 174.222 176.300 0.022 0.000 1.020 79 R CA -0.744 55.379 56.100 0.038 0.000 0.855 79 R CB 0.876 31.190 30.300 0.024 0.000 1.278 79 R HN 0.521 nan 8.270 nan 0.000 0.495 80 V N 1.926 121.825 119.914 -0.026 0.000 2.483 80 V HA 0.237 4.358 4.120 0.002 0.000 0.297 80 V C -0.250 175.780 176.094 -0.106 0.000 1.027 80 V CA -0.533 61.723 62.300 -0.073 0.000 0.855 80 V CB 1.752 33.527 31.823 -0.081 0.000 0.995 80 V HN 0.879 nan 8.190 nan 0.000 0.424 81 D N 2.561 122.869 120.400 -0.154 0.000 2.201 81 D HA 0.068 4.709 4.640 0.002 0.000 0.209 81 D C 0.255 176.360 176.300 -0.325 0.000 0.961 81 D CA 1.303 55.180 54.000 -0.204 0.000 0.861 81 D CB 1.021 41.707 40.800 -0.190 0.000 0.997 81 D HN 0.336 nan 8.370 nan 0.000 0.486 82 V N 2.002 121.627 119.914 -0.483 0.000 2.525 82 V HA 0.246 4.367 4.120 0.002 0.000 0.299 82 V C -0.751 175.109 176.094 -0.390 0.000 1.034 82 V CA -0.927 60.993 62.300 -0.634 0.000 0.863 82 V CB 2.525 33.460 31.823 -1.479 0.000 0.999 82 V HN -0.043 nan 8.190 nan 0.000 0.423 83 L N 6.894 127.969 121.223 -0.246 0.000 2.282 83 L HA 0.746 5.087 4.340 0.002 0.000 0.288 83 L C -0.549 176.270 176.870 -0.084 0.000 1.033 83 L CA 0.076 54.840 54.840 -0.126 0.000 0.807 83 L CB 1.613 43.618 42.059 -0.090 0.000 1.209 83 L HN 0.452 nan 8.230 nan 0.000 0.423 84 V N 4.923 124.833 119.914 -0.007 0.000 2.378 84 V HA 0.410 4.531 4.120 0.002 0.000 0.288 84 V C -0.265 175.843 176.094 0.024 0.000 1.016 84 V CA -0.644 61.677 62.300 0.035 0.000 0.840 84 V CB 1.359 33.263 31.823 0.135 0.000 0.994 84 V HN 0.788 nan 8.190 nan 0.000 0.431 85 N N 3.636 122.335 118.700 -0.001 0.000 2.469 85 N HA 0.237 4.978 4.740 0.002 0.000 0.239 85 N C 0.632 176.132 175.510 -0.017 0.000 1.053 85 N CA -0.243 52.801 53.050 -0.010 0.000 0.937 85 N CB 0.456 38.925 38.487 -0.030 0.000 1.163 85 N HN 0.691 nan 8.380 nan 0.000 0.509 86 N N 1.572 120.275 118.700 0.005 0.000 2.210 86 N HA 0.167 4.908 4.740 0.002 0.000 0.203 86 N C -0.242 175.274 175.510 0.011 0.000 1.175 86 N CA -0.271 52.779 53.050 -0.001 0.000 0.894 86 N CB 0.515 39.025 38.487 0.038 0.000 1.041 86 N HN 0.506 nan 8.380 nan 0.000 0.506 87 A N -0.017 122.819 122.820 0.026 0.000 2.565 87 A HA 0.512 4.833 4.320 0.002 0.000 0.237 87 A C 0.825 178.460 177.584 0.086 0.000 1.053 87 A CA 0.914 52.977 52.037 0.044 0.000 0.755 87 A CB -0.527 18.495 19.000 0.037 0.000 0.980 87 A HN 0.465 nan 8.150 nan 0.000 0.506 88 G N 1.171 110.034 108.800 0.104 0.000 2.320 88 G HA2 0.569 4.530 3.960 0.002 0.000 0.297 88 G HA3 0.569 4.530 3.960 0.002 0.000 0.297 88 G C -0.954 174.041 174.900 0.159 0.000 1.344 88 G CA -0.305 44.934 45.100 0.232 0.000 0.851 88 G HN 1.544 nan 8.290 nan 0.000 0.567 89 R N -1.903 118.732 120.500 0.226 0.000 2.795 89 R HA 0.853 5.194 4.340 0.002 0.000 0.268 89 R C -0.809 175.575 176.300 0.140 0.000 1.041 89 R CA -0.418 55.740 56.100 0.097 0.000 0.927 89 R CB 1.454 31.754 30.300 0.000 0.000 1.235 89 R HN 1.027 nan 8.270 nan 0.000 0.463 90 T N -1.532 113.029 114.554 0.013 0.000 2.885 90 T HA 0.480 4.831 4.350 0.002 0.000 0.285 90 T C -0.573 174.017 174.700 -0.185 0.000 1.019 90 T CA -0.819 61.216 62.100 -0.109 0.000 1.010 90 T CB 1.976 70.706 68.868 -0.231 0.000 1.022 90 T HN 0.657 nan 8.240 nan 0.000 0.466 91 Q N 1.297 120.965 119.800 -0.220 0.000 2.315 91 Q HA 0.649 4.990 4.340 0.002 0.000 0.273 91 Q C -2.162 173.711 176.000 -0.211 0.000 1.053 91 Q CA -0.811 54.861 55.803 -0.218 0.000 0.817 91 Q CB 2.320 31.026 28.738 -0.053 0.000 1.326 91 Q HN 0.699 nan 8.270 nan 0.000 0.423 92 V N 2.341 122.088 119.914 -0.280 0.000 2.588 92 V HA 0.990 5.111 4.120 0.002 0.000 0.304 92 V C -0.114 175.960 176.094 -0.032 0.000 1.042 92 V CA 0.049 62.327 62.300 -0.037 0.000 0.877 92 V CB 1.739 33.612 31.823 0.083 0.000 0.996 92 V HN 0.895 nan 8.190 nan 0.000 0.425 93 G N 2.679 111.495 108.800 0.027 0.000 2.404 93 G HA2 0.643 4.604 3.960 0.002 0.000 0.298 93 G HA3 0.643 4.604 3.960 0.002 0.000 0.298 93 G C -0.703 174.177 174.900 -0.033 0.000 1.577 93 G CA -0.115 44.977 45.100 -0.013 0.000 0.847 93 G HN 1.112 nan 8.290 nan 0.000 0.598 94 A N 0.635 123.374 122.820 -0.136 0.000 2.561 94 A HA 0.424 4.745 4.320 0.002 0.000 0.234 94 A C 1.210 178.724 177.584 -0.118 0.000 1.055 94 A CA 0.713 52.576 52.037 -0.291 0.000 0.756 94 A CB -0.059 18.426 19.000 -0.858 0.000 0.986 94 A HN 1.687 nan 8.150 nan 0.000 0.505 95 F N 1.092 120.937 119.950 -0.175 0.000 2.085 95 F HA -0.255 4.273 4.527 0.002 0.000 0.299 95 F C 2.023 177.792 175.800 -0.051 0.000 1.096 95 F CA 2.711 60.668 58.000 -0.072 0.000 1.227 95 F CB -0.054 38.928 39.000 -0.031 0.000 0.983 95 F HN 0.812 nan 8.300 nan 0.000 0.482 96 E N -0.465 119.798 120.200 0.106 0.000 2.204 96 E HA -0.178 4.174 4.350 0.002 0.000 0.194 96 E C 1.977 178.559 176.600 -0.030 0.000 0.989 96 E CA 0.937 57.372 56.400 0.059 0.000 0.824 96 E CB -0.142 29.683 29.700 0.209 0.000 0.756 96 E HN 0.513 nan 8.360 nan 0.000 0.477 97 E N 0.363 120.527 120.200 -0.060 0.000 2.285 97 E HA -0.028 4.323 4.350 0.002 0.000 0.194 97 E C 0.411 176.990 176.600 -0.036 0.000 0.997 97 E CA 0.499 56.883 56.400 -0.027 0.000 0.845 97 E CB 0.044 29.728 29.700 -0.026 0.000 0.782 97 E HN 0.081 nan 8.360 nan 0.000 0.491 98 T N 2.781 117.274 114.554 -0.102 0.000 2.769 98 T HA 0.115 4.466 4.350 0.002 0.000 0.293 98 T C 0.520 175.153 174.700 -0.111 0.000 0.931 98 T CA -0.072 61.972 62.100 -0.094 0.000 1.139 98 T CB 0.645 69.421 68.868 -0.153 0.000 0.881 98 T HN 0.144 nan 8.240 nan 0.000 0.532 99 T N 0.633 115.155 114.554 -0.053 0.000 2.860 99 T HA 0.172 4.523 4.350 0.002 0.000 0.299 99 T C 1.296 175.955 174.700 -0.068 0.000 1.045 99 T CA -0.781 61.285 62.100 -0.056 0.000 1.071 99 T CB 1.023 69.871 68.868 -0.034 0.000 0.985 99 T HN 0.677 nan 8.240 nan 0.000 0.537 100 E N 0.461 120.624 120.200 -0.062 0.000 2.110 100 E HA -0.201 4.150 4.350 0.002 0.000 0.193 100 E C 2.310 178.892 176.600 -0.030 0.000 0.988 100 E CA 0.715 57.085 56.400 -0.050 0.000 0.804 100 E CB -0.049 29.625 29.700 -0.044 0.000 0.745 100 E HN 0.694 nan 8.360 nan 0.000 0.458 101 R N 0.674 121.153 120.500 -0.035 0.000 2.083 101 R HA -0.199 4.142 4.340 0.002 0.000 0.237 101 R C 1.967 178.245 176.300 -0.036 0.000 1.137 101 R CA 1.988 58.068 56.100 -0.034 0.000 0.951 101 R CB -0.123 30.151 30.300 -0.044 0.000 0.851 101 R HN 0.217 nan 8.270 nan 0.000 0.434 102 E N 0.344 120.514 120.200 -0.049 0.000 2.077 102 E HA -0.214 4.137 4.350 0.002 0.000 0.193 102 E C 1.954 178.536 176.600 -0.031 0.000 0.989 102 E CA 1.250 57.616 56.400 -0.058 0.000 0.800 102 E CB -0.123 29.547 29.700 -0.051 0.000 0.746 102 E HN 0.183 nan 8.360 nan 0.000 0.452 103 L N 1.258 122.480 121.223 -0.003 0.000 1.994 103 L HA -0.177 4.164 4.340 0.002 0.000 0.208 103 L C 2.117 179.100 176.870 0.188 0.000 1.071 103 L CA 1.777 56.661 54.840 0.073 0.000 0.745 103 L CB -0.218 41.877 42.059 0.061 0.000 0.892 103 L HN -0.070 nan 8.230 nan 0.000 0.431 104 R N -0.539 120.036 120.500 0.125 0.000 2.091 104 R HA -0.215 4.126 4.340 0.002 0.000 0.238 104 R C 2.048 178.433 176.300 0.141 0.000 1.136 104 R CA 1.720 57.914 56.100 0.157 0.000 0.959 104 R CB -0.676 29.664 30.300 0.066 0.000 0.856 104 R HN 0.518 nan 8.270 nan 0.000 0.437 105 D N 0.617 121.040 120.400 0.039 0.000 2.097 105 D HA -0.127 4.514 4.640 0.002 0.000 0.195 105 D C 1.890 178.136 176.300 -0.091 0.000 0.989 105 D CA 0.955 54.944 54.000 -0.019 0.000 0.827 105 D CB 0.013 40.778 40.800 -0.059 0.000 0.966 105 D HN 0.086 nan 8.370 nan 0.000 0.456 106 L N -0.668 120.466 121.223 -0.149 0.000 2.042 106 L HA -0.173 4.168 4.340 0.002 0.000 0.210 106 L C 2.209 178.831 176.870 -0.414 0.000 1.076 106 L CA 0.889 55.503 54.840 -0.378 0.000 0.749 106 L CB -0.415 41.427 42.059 -0.361 0.000 0.893 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 F N 0.061 119.897 119.950 -0.190 0.000 2.186 107 F HA -0.216 4.312 4.527 0.002 0.000 0.299 107 F C 2.559 178.263 175.800 -0.161 0.000 1.090 107 F CA 1.344 59.213 58.000 -0.218 0.000 1.307 107 F CB -0.192 38.708 39.000 -0.166 0.000 1.019 107 F HN 0.040 nan 8.300 nan 0.000 0.489 108 E N 0.518 120.843 120.200 0.210 0.000 2.077 108 E HA -0.168 4.183 4.350 0.002 0.000 0.193 108 E C 2.151 178.784 176.600 0.055 0.000 0.989 108 E CA 1.257 57.799 56.400 0.236 0.000 0.800 108 E CB -0.397 29.397 29.700 0.158 0.000 0.746 108 E HN 0.351 nan 8.360 nan 0.000 0.452 109 L N -1.046 120.121 121.223 -0.093 0.000 2.109 109 L HA -0.103 4.238 4.340 0.002 0.000 0.207 109 L C 1.981 178.834 176.870 -0.029 0.000 1.086 109 L CA 1.307 56.075 54.840 -0.119 0.000 0.760 109 L CB -0.242 41.647 42.059 -0.283 0.000 0.910 109 L HN 0.296 nan 8.230 nan 0.000 0.437 110 H N -2.583 116.383 119.070 -0.173 0.000 2.654 110 H HA 0.123 4.681 4.556 0.002 0.000 0.264 110 H C 1.458 176.637 175.328 -0.249 0.000 0.954 110 H CA 0.038 55.937 56.048 -0.248 0.000 1.199 110 H CB 1.067 30.595 29.762 -0.392 0.000 1.446 110 H HN 0.058 nan 8.280 nan 0.000 0.516 111 V N -0.868 118.966 119.914 -0.133 0.000 3.449 111 V HA -0.053 4.068 4.120 0.002 0.000 0.208 111 V C 1.308 177.299 176.094 -0.172 0.000 1.269 111 V CA 0.293 62.454 62.300 -0.232 0.000 1.301 111 V CB -0.437 31.157 31.823 -0.382 0.000 1.306 111 V HN 0.115 nan 8.190 nan 0.000 0.531 112 F N 2.328 122.311 119.950 0.055 0.000 2.146 112 F HA 0.085 4.613 4.527 0.002 0.000 0.298 112 F C 2.430 178.236 175.800 0.009 0.000 1.096 112 F CA 1.577 59.593 58.000 0.027 0.000 1.275 112 F CB -1.447 37.567 39.000 0.023 0.000 1.008 112 F HN 0.223 nan 8.300 nan 0.000 0.480 113 G N 0.784 109.690 108.800 0.177 0.000 2.480 113 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 113 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 113 G C -0.631 174.303 174.900 0.056 0.000 1.200 113 G CA 0.832 45.988 45.100 0.094 0.000 0.782 113 G HN 0.228 nan 8.290 nan 0.000 0.554 114 P HA -0.045 nan 4.420 nan 0.000 0.216 114 P C 2.175 179.481 177.300 0.011 0.000 1.150 114 P CA 1.997 65.100 63.100 0.007 0.000 0.837 114 P CB -0.183 31.504 31.700 -0.021 0.000 0.786 115 A N -0.105 122.731 122.820 0.026 0.000 1.902 115 A HA -0.225 4.097 4.320 0.002 0.000 0.217 115 A C 2.441 180.052 177.584 0.044 0.000 1.181 115 A CA 1.707 53.766 52.037 0.037 0.000 0.623 115 A CB -1.201 17.840 19.000 0.067 0.000 0.818 115 A HN 0.035 nan 8.150 nan 0.000 0.443 116 R N -0.637 119.900 120.500 0.061 0.000 2.075 116 R HA -0.011 4.330 4.340 0.002 0.000 0.232 116 R C 2.119 178.432 176.300 0.022 0.000 1.126 116 R CA 1.300 57.426 56.100 0.044 0.000 0.963 116 R CB -0.325 30.005 30.300 0.049 0.000 0.858 116 R HN 0.549 nan 8.270 nan 0.000 0.435 117 L N 0.358 121.593 121.223 0.019 0.000 2.027 117 L HA -0.155 4.186 4.340 0.002 0.000 0.206 117 L C 1.929 178.797 176.870 -0.004 0.000 1.074 117 L CA 1.822 56.665 54.840 0.006 0.000 0.745 117 L CB -0.456 41.606 42.059 0.004 0.000 0.898 117 L HN 0.331 nan 8.230 nan 0.000 0.433 118 T N -0.569 113.982 114.554 -0.005 0.000 2.652 118 T HA -0.234 4.118 4.350 0.002 0.000 0.267 118 T C 1.951 176.645 174.700 -0.010 0.000 1.039 118 T CA 1.241 63.334 62.100 -0.013 0.000 1.153 118 T CB -0.235 68.626 68.868 -0.012 0.000 0.863 118 T HN 0.308 nan 8.240 nan 0.000 0.428 119 R N 0.753 121.253 120.500 -0.001 0.000 2.105 119 R HA -0.018 4.323 4.340 0.002 0.000 0.239 119 R C 2.738 179.032 176.300 -0.010 0.000 1.135 119 R CA 1.303 57.402 56.100 -0.002 0.000 0.967 119 R CB -0.517 29.787 30.300 0.007 0.000 0.861 119 R HN 0.406 nan 8.270 nan 0.000 0.442 120 A N 0.609 123.424 122.820 -0.008 0.000 1.969 120 A HA -0.067 4.254 4.320 0.002 0.000 0.218 120 A C 1.960 179.533 177.584 -0.018 0.000 1.169 120 A CA 1.031 53.061 52.037 -0.011 0.000 0.635 120 A CB -0.131 18.866 19.000 -0.005 0.000 0.810 120 A HN 0.203 nan 8.150 nan 0.000 0.445 121 L N -1.452 119.757 121.223 -0.023 0.000 2.616 121 L HA 0.170 4.511 4.340 0.002 0.000 0.229 121 L C 2.065 178.910 176.870 -0.042 0.000 1.110 121 L CA -0.094 54.726 54.840 -0.033 0.000 0.884 121 L CB -0.029 42.007 42.059 -0.038 0.000 1.115 121 L HN 0.315 nan 8.230 nan 0.000 0.481 122 L N 1.277 122.477 121.223 -0.038 0.000 2.056 122 L HA -0.036 4.305 4.340 0.002 0.000 0.207 122 L C -0.389 176.438 176.870 -0.071 0.000 1.078 122 L CA 1.957 56.770 54.840 -0.044 0.000 0.749 122 L CB -1.006 41.037 42.059 -0.028 0.000 0.901 122 L HN 0.074 nan 8.230 nan 0.000 0.433 123 P HA -0.166 nan 4.420 nan 0.000 0.215 123 P C 0.066 177.306 177.300 -0.101 0.000 1.153 123 P CA 0.937 63.978 63.100 -0.099 0.000 0.853 123 P CB -0.166 31.490 31.700 -0.074 0.000 0.788 127 E N 0.995 121.085 120.200 -0.183 0.000 2.072 127 E HA -0.119 4.233 4.350 0.002 0.000 0.191 127 E C 1.824 178.383 176.600 -0.068 0.000 0.985 127 E CA 1.540 57.867 56.400 -0.121 0.000 0.801 127 E CB -0.006 29.638 29.700 -0.092 0.000 0.750 127 E HN 0.184 nan 8.360 nan 0.000 0.452 128 R N -0.297 120.172 120.500 -0.052 0.000 2.115 128 R HA -0.085 4.256 4.340 0.002 0.000 0.230 128 R C 1.041 177.337 176.300 -0.007 0.000 1.111 128 R CA 1.246 57.330 56.100 -0.026 0.000 0.976 128 R CB -0.015 30.270 30.300 -0.025 0.000 0.870 128 R HN 0.297 nan 8.270 nan 0.000 0.445 129 G N 0.045 108.845 108.800 0.001 0.000 2.136 129 G HA2 -0.278 3.683 3.960 0.002 0.000 0.242 129 G HA3 -0.278 3.683 3.960 0.002 0.000 0.242 129 G C -0.196 174.727 174.900 0.039 0.000 0.989 129 G CA 0.441 45.569 45.100 0.047 0.000 0.682 129 G HN 0.676 nan 8.290 nan 0.000 0.522 130 S N -1.563 114.144 115.700 0.013 0.000 2.570 130 S HA 1.032 5.503 4.470 0.002 0.000 0.270 130 S C -0.190 174.394 174.600 -0.028 0.000 1.149 130 S CA 0.287 58.485 58.200 -0.003 0.000 0.837 130 S CB 2.451 65.644 63.200 -0.011 0.000 1.124 130 S HN 2.365 nan 8.310 nan 0.000 0.465 131 G N 0.357 109.128 108.800 -0.048 0.000 2.352 131 G HA2 0.457 4.418 3.960 0.002 0.000 0.305 131 G HA3 0.457 4.418 3.960 0.002 0.000 0.305 131 G C -1.409 173.430 174.900 -0.102 0.000 1.537 131 G CA -0.520 44.527 45.100 -0.089 0.000 0.959 131 G HN 1.094 nan 8.290 nan 0.000 0.668 132 S N -1.206 114.397 115.700 -0.163 0.000 2.536 132 S HA 0.762 5.233 4.470 0.002 0.000 0.287 132 S C -0.442 174.060 174.600 -0.163 0.000 1.101 132 S CA -0.660 57.442 58.200 -0.164 0.000 0.950 132 S CB 2.057 65.119 63.200 -0.231 0.000 1.056 132 S HN 1.086 nan 8.310 nan 0.000 0.481 133 V N 3.062 122.911 119.914 -0.108 0.000 2.409 133 V HA 0.502 4.623 4.120 0.002 0.000 0.291 133 V C -0.738 175.312 176.094 -0.072 0.000 1.020 133 V CA -0.619 61.628 62.300 -0.089 0.000 0.848 133 V CB 1.577 33.365 31.823 -0.058 0.000 0.990 133 V HN 0.679 nan 8.190 nan 0.000 0.430 134 V N 4.894 124.769 119.914 -0.066 0.000 2.350 134 V HA 0.412 4.533 4.120 0.002 0.000 0.285 134 V C -0.142 175.937 176.094 -0.025 0.000 1.014 134 V CA -0.655 61.626 62.300 -0.032 0.000 0.831 134 V CB 1.341 33.165 31.823 0.001 0.000 1.000 134 V HN 0.929 nan 8.190 nan 0.000 0.433 135 N N 5.099 123.776 118.700 -0.038 0.000 2.444 135 N HA 0.474 5.215 4.740 0.002 0.000 0.262 135 N C -0.754 174.706 175.510 -0.082 0.000 0.974 135 N CA -0.816 52.196 53.050 -0.064 0.000 0.933 135 N CB 1.546 39.985 38.487 -0.081 0.000 1.137 135 N HN 0.434 nan 8.380 nan 0.000 0.498 136 I N 1.997 122.507 120.570 -0.101 0.000 2.329 136 I HA 0.067 4.238 4.170 0.002 0.000 0.295 136 I C 1.066 177.036 176.117 -0.246 0.000 1.109 136 I CA 0.538 61.745 61.300 -0.155 0.000 1.297 136 I CB -0.150 37.751 38.000 -0.165 0.000 1.433 136 I HN 0.536 nan 8.210 nan 0.000 0.509 137 S N 4.739 120.297 115.700 -0.237 0.000 3.651 137 S HA 0.637 5.108 4.470 0.002 0.000 0.201 137 S C 0.299 174.713 174.600 -0.310 0.000 1.028 137 S CA 0.077 58.096 58.200 -0.303 0.000 1.564 137 S CB 1.035 64.095 63.200 -0.234 0.000 0.787 137 S HN 0.718 nan 8.310 nan 0.000 0.627 138 S N -1.728 113.808 115.700 -0.272 0.000 2.633 138 S HA 0.307 4.778 4.470 0.002 0.000 0.271 138 S C 0.278 174.743 174.600 -0.226 0.000 1.112 138 S CA 0.017 58.042 58.200 -0.292 0.000 0.828 138 S CB -0.250 62.734 63.200 -0.360 0.000 1.086 138 S HN 0.740 nan 8.310 nan 0.000 0.461 139 F N 1.302 121.287 119.950 0.059 0.000 2.202 139 F HA 0.213 4.741 4.527 0.002 0.000 0.301 139 F C 2.091 177.869 175.800 -0.037 0.000 1.082 139 F CA 1.461 59.494 58.000 0.054 0.000 1.313 139 F CB -1.269 37.821 39.000 0.151 0.000 1.024 139 F HN 0.607 nan 8.300 nan 0.000 0.495 140 G N 0.359 108.800 108.800 -0.599 0.000 2.537 140 G HA2 -0.102 3.859 3.960 0.002 0.000 0.220 140 G HA3 -0.102 3.859 3.960 0.002 0.000 0.220 140 G C 1.768 176.458 174.900 -0.350 0.000 1.111 140 G CA 0.597 45.473 45.100 -0.374 0.000 0.748 140 G HN 0.685 nan 8.290 nan 0.000 0.564 141 G N -0.740 107.876 108.800 -0.308 0.000 2.744 141 G HA2 0.077 4.038 3.960 0.002 0.000 0.211 141 G HA3 0.077 4.038 3.960 0.002 0.000 0.211 141 G C 1.433 176.228 174.900 -0.175 0.000 1.143 141 G CA 0.274 45.211 45.100 -0.272 0.000 0.788 141 G HN 0.538 nan 8.290 nan 0.000 0.534 142 Q N -1.084 118.630 119.800 -0.143 0.000 2.164 142 Q HA 0.354 4.695 4.340 0.002 0.000 0.226 142 Q C -0.329 175.484 176.000 -0.313 0.000 0.813 142 Q CA -0.102 55.628 55.803 -0.120 0.000 0.978 142 Q CB 1.033 29.765 28.738 -0.012 0.000 1.149 142 Q HN 0.481 nan 8.270 nan 0.000 0.489 143 L N -4.866 116.155 121.223 -0.336 0.000 2.775 143 L HA 0.799 5.140 4.340 0.002 0.000 0.263 143 L C -0.959 175.732 176.870 -0.299 0.000 1.017 143 L CA -0.702 53.839 54.840 -0.499 0.000 0.891 143 L CB 1.878 43.557 42.059 -0.633 0.000 1.482 143 L HN -0.203 nan 8.230 nan 0.000 0.410 144 S N -0.434 115.119 115.700 -0.246 0.000 2.671 144 S HA 0.987 5.458 4.470 0.002 0.000 0.277 144 S C -1.575 172.892 174.600 -0.222 0.000 1.165 144 S CA -0.200 57.792 58.200 -0.346 0.000 0.822 144 S CB 1.288 64.376 63.200 -0.186 0.000 1.150 144 S HN 1.133 nan 8.310 nan 0.000 0.479 145 F N -0.840 119.196 119.950 0.144 0.000 2.926 145 F HA 0.781 5.309 4.527 0.002 0.000 0.321 145 F C -0.342 175.527 175.800 0.115 0.000 1.168 145 F CA -1.311 56.750 58.000 0.102 0.000 0.890 145 F CB 0.395 39.432 39.000 0.062 0.000 1.357 145 F HN 0.676 nan 8.300 nan 0.000 0.468 146 A N 0.645 123.725 122.820 0.433 0.000 2.567 146 A HA 0.410 4.731 4.320 0.002 0.000 0.240 146 A C 1.361 179.128 177.584 0.305 0.000 1.053 146 A CA 1.155 53.359 52.037 0.279 0.000 0.755 146 A CB -1.139 17.988 19.000 0.210 0.000 0.978 146 A HN 2.474 nan 8.150 nan 0.000 0.507 147 G N 0.750 109.673 108.800 0.205 0.000 2.199 147 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 147 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 147 G C 0.406 175.490 174.900 0.307 0.000 0.982 147 G CA 0.729 45.948 45.100 0.198 0.000 0.632 147 G HN 1.044 nan 8.290 nan 0.000 0.529 148 F N 1.390 121.348 119.950 0.014 0.000 2.724 148 F HA 0.229 4.757 4.527 0.002 0.000 0.310 148 F C 2.289 178.035 175.800 -0.090 0.000 1.107 148 F CA 0.737 58.683 58.000 -0.091 0.000 1.218 148 F CB 0.554 39.348 39.000 -0.344 0.000 1.042 148 F HN 0.271 nan 8.300 nan 0.000 0.540 149 S N 0.582 116.331 115.700 0.080 0.000 2.359 149 S HA -0.266 4.205 4.470 0.002 0.000 0.224 149 S C 2.241 176.831 174.600 -0.016 0.000 1.035 149 S CA 1.280 59.513 58.200 0.056 0.000 1.018 149 S CB -0.673 62.654 63.200 0.211 0.000 0.876 149 S HN 0.303 nan 8.310 nan 0.000 0.448 150 A N 0.761 123.565 122.820 -0.026 0.000 1.855 150 A HA 0.005 4.326 4.320 0.002 0.000 0.215 150 A C 2.122 179.558 177.584 -0.247 0.000 1.191 150 A CA 1.554 53.536 52.037 -0.090 0.000 0.613 150 A CB -1.456 17.502 19.000 -0.070 0.000 0.829 150 A HN 0.658 nan 8.150 nan 0.000 0.442 151 Y N 1.370 121.417 120.300 -0.422 0.000 2.081 151 Y HA -0.241 4.310 4.550 0.002 0.000 0.280 151 Y C 2.800 178.328 175.900 -0.620 0.000 1.163 151 Y CA 2.035 59.783 58.100 -0.586 0.000 1.135 151 Y CB -0.447 37.439 38.460 -0.956 0.000 0.970 151 Y HN 0.300 nan 8.280 nan 0.000 0.498 152 S N 0.072 115.423 115.700 -0.580 0.000 2.383 152 S HA -0.161 4.311 4.470 0.002 0.000 0.227 152 S C 2.229 176.578 174.600 -0.418 0.000 1.026 152 S CA 0.897 58.784 58.200 -0.521 0.000 0.981 152 S CB -0.736 62.253 63.200 -0.351 0.000 0.818 152 S HN 0.630 nan 8.310 nan 0.000 0.472 153 A N 1.645 124.274 122.820 -0.319 0.000 1.933 153 A HA -0.126 4.195 4.320 0.002 0.000 0.218 153 A C 2.438 179.789 177.584 -0.388 0.000 1.175 153 A CA 2.096 54.012 52.037 -0.202 0.000 0.628 153 A CB -1.324 17.685 19.000 0.015 0.000 0.814 153 A HN 0.640 nan 8.150 nan 0.000 0.444 154 T N -2.758 111.352 114.554 -0.740 0.000 2.857 154 T HA -0.073 4.278 4.350 0.002 0.000 0.266 154 T C 1.826 176.180 174.700 -0.576 0.000 1.048 154 T CA 1.338 62.908 62.100 -0.884 0.000 1.139 154 T CB -0.157 68.165 68.868 -0.910 0.000 0.874 154 T HN 0.232 nan 8.240 nan 0.000 0.455 155 K N 1.719 121.722 120.400 -0.662 0.000 2.097 155 K HA 0.294 4.615 4.320 0.002 0.000 0.205 155 K C 2.679 179.051 176.600 -0.381 0.000 1.050 155 K CA 1.290 57.215 56.287 -0.602 0.000 0.938 155 K CB -1.069 30.960 32.500 -0.786 0.000 0.718 155 K HN 0.529 nan 8.250 nan 0.000 0.442 156 A N 1.459 124.085 122.820 -0.322 0.000 1.898 156 A HA -0.058 4.263 4.320 0.002 0.000 0.216 156 A C 2.420 179.919 177.584 -0.142 0.000 1.181 156 A CA 1.982 53.900 52.037 -0.198 0.000 0.620 156 A CB -0.675 18.230 19.000 -0.160 0.000 0.819 156 A HN 0.263 nan 8.150 nan 0.000 0.442 157 A N -0.197 122.545 122.820 -0.131 0.000 1.873 157 A HA -0.165 4.156 4.320 0.002 0.000 0.218 157 A C 2.166 179.683 177.584 -0.111 0.000 1.193 157 A CA 1.972 53.963 52.037 -0.077 0.000 0.629 157 A CB -0.837 18.167 19.000 0.006 0.000 0.826 157 A HN 0.783 nan 8.150 nan 0.000 0.447 158 L N 0.082 121.204 121.223 -0.168 0.000 2.042 158 L HA -0.209 4.132 4.340 0.002 0.000 0.210 158 L C 2.313 179.108 176.870 -0.126 0.000 1.076 158 L CA 2.535 57.281 54.840 -0.157 0.000 0.749 158 L CB -0.653 41.281 42.059 -0.209 0.000 0.893 158 L HN 0.535 nan 8.230 nan 0.000 0.432 159 E N -0.966 119.152 120.200 -0.137 0.000 2.058 159 E HA -0.250 4.101 4.350 0.002 0.000 0.194 159 E C 2.109 178.669 176.600 -0.066 0.000 0.997 159 E CA 1.380 57.720 56.400 -0.100 0.000 0.801 159 E CB -0.155 29.484 29.700 -0.101 0.000 0.746 159 E HN 0.597 nan 8.360 nan 0.000 0.450 160 Q N 0.203 119.966 119.800 -0.061 0.000 2.123 160 Q HA -0.090 4.251 4.340 0.002 0.000 0.199 160 Q C 2.290 178.271 176.000 -0.032 0.000 0.966 160 Q CA 0.582 56.362 55.803 -0.038 0.000 0.845 160 Q CB -0.302 28.418 28.738 -0.031 0.000 0.907 160 Q HN 0.203 nan 8.270 nan 0.000 0.439 161 L N 0.788 121.988 121.223 -0.039 0.000 2.042 161 L HA -0.153 4.188 4.340 0.002 0.000 0.210 161 L C 2.254 179.108 176.870 -0.027 0.000 1.076 161 L CA 1.654 56.476 54.840 -0.030 0.000 0.749 161 L CB -1.185 40.851 42.059 -0.038 0.000 0.893 161 L HN 0.090 nan 8.230 nan 0.000 0.432 162 S N -0.913 114.763 115.700 -0.039 0.000 2.356 162 S HA -0.173 4.298 4.470 0.002 0.000 0.223 162 S C 1.764 176.350 174.600 -0.023 0.000 1.032 162 S CA 1.109 59.289 58.200 -0.034 0.000 1.005 162 S CB -0.195 62.978 63.200 -0.045 0.000 0.867 162 S HN 0.491 nan 8.310 nan 0.000 0.449 163 E N 0.802 120.988 120.200 -0.023 0.000 2.023 163 E HA -0.142 4.209 4.350 0.002 0.000 0.196 163 E C 2.438 179.031 176.600 -0.011 0.000 1.003 163 E CA 1.164 57.555 56.400 -0.015 0.000 0.809 163 E CB -0.563 29.130 29.700 -0.013 0.000 0.755 163 E HN 0.565 nan 8.360 nan 0.000 0.449 164 G N 1.676 110.471 108.800 -0.010 0.000 2.446 164 G HA2 -0.275 3.687 3.960 0.002 0.000 0.217 164 G HA3 -0.275 3.687 3.960 0.002 0.000 0.217 164 G C 1.611 176.511 174.900 -0.000 0.000 1.168 164 G CA 0.870 45.968 45.100 -0.004 0.000 0.771 164 G HN 0.169 nan 8.290 nan 0.000 0.551 165 L N 1.428 122.652 121.223 0.001 0.000 2.012 165 L HA 0.016 4.357 4.340 0.002 0.000 0.210 165 L C 3.106 179.980 176.870 0.008 0.000 1.073 165 L CA 2.476 57.322 54.840 0.010 0.000 0.748 165 L CB -0.733 41.330 42.059 0.006 0.000 0.891 165 L HN 0.246 nan 8.230 nan 0.000 0.431 166 A N -0.925 121.893 122.820 -0.004 0.000 1.908 166 A HA -0.307 4.014 4.320 0.002 0.000 0.218 166 A C 2.107 179.679 177.584 -0.019 0.000 1.181 166 A CA 2.070 54.101 52.037 -0.009 0.000 0.627 166 A CB -1.062 17.930 19.000 -0.013 0.000 0.818 166 A HN 0.614 nan 8.150 nan 0.000 0.445 167 D N -0.648 119.740 120.400 -0.020 0.000 2.144 167 D HA -0.114 4.527 4.640 0.002 0.000 0.200 167 D C 1.928 178.199 176.300 -0.049 0.000 0.978 167 D CA 1.483 55.464 54.000 -0.032 0.000 0.833 167 D CB -0.169 40.617 40.800 -0.023 0.000 0.961 167 D HN 0.633 nan 8.370 nan 0.000 0.470 168 E N -0.705 119.479 120.200 -0.027 0.000 2.107 168 E HA -0.082 4.269 4.350 0.002 0.000 0.191 168 E C 1.941 178.506 176.600 -0.060 0.000 0.982 168 E CA 1.128 57.515 56.400 -0.021 0.000 0.809 168 E CB 0.319 30.042 29.700 0.039 0.000 0.756 168 E HN 0.345 nan 8.360 nan 0.000 0.459 169 V N -3.154 116.753 119.914 -0.013 0.000 3.578 169 V HA 0.392 4.513 4.120 0.002 0.000 0.290 169 V C 1.870 177.923 176.094 -0.067 0.000 1.376 169 V CA 0.487 62.821 62.300 0.057 0.000 1.083 169 V CB 0.394 32.346 31.823 0.214 0.000 0.911 169 V HN 0.126 nan 8.190 nan 0.000 0.433 170 A N 1.735 124.490 122.820 -0.109 0.000 1.903 170 A HA -0.085 4.237 4.320 0.002 0.000 0.219 170 A C 0.657 178.137 177.584 -0.174 0.000 1.191 170 A CA 2.486 54.459 52.037 -0.106 0.000 0.638 170 A CB -2.011 16.937 19.000 -0.087 0.000 0.823 170 A HN 0.624 nan 8.150 nan 0.000 0.451 171 P HA -0.121 nan 4.420 nan 0.000 0.221 171 P C 0.569 177.639 177.300 -0.384 0.000 1.145 171 P CA 0.960 63.812 63.100 -0.414 0.000 0.795 171 P CB -0.197 31.123 31.700 -0.633 0.000 0.775 172 F N -2.334 117.608 119.950 -0.014 0.000 2.693 172 F HA 0.375 4.902 4.527 0.000 0.000 0.303 172 F C 1.654 177.443 175.800 -0.019 0.000 1.097 172 F CA 0.079 58.070 58.000 -0.015 0.000 1.330 172 F CB -0.460 38.529 39.000 -0.017 0.000 1.067 172 F HN -0.080 nan 8.300 nan 0.000 0.565 173 G N 1.698 110.541 108.800 0.072 0.000 2.160 173 G HA2 -0.321 3.640 3.960 0.002 0.000 0.251 173 G HA3 -0.321 3.640 3.960 0.002 0.000 0.251 173 G C 0.099 175.022 174.900 0.039 0.000 1.008 173 G CA -0.181 44.943 45.100 0.041 0.000 0.724 173 G HN 0.374 nan 8.290 nan 0.000 0.514 174 I N 0.302 120.908 120.570 0.059 0.000 2.395 174 I HA 0.313 4.484 4.170 0.002 0.000 0.289 174 I C 0.615 176.734 176.117 0.004 0.000 1.023 174 I CA -0.370 60.951 61.300 0.035 0.000 1.350 174 I CB 1.116 39.158 38.000 0.070 0.000 1.409 174 I HN -0.024 nan 8.210 nan 0.000 0.507 175 K N 5.297 125.685 120.400 -0.020 0.000 2.183 175 K HA 0.579 4.900 4.320 0.002 0.000 0.274 175 K C -1.124 175.456 176.600 -0.033 0.000 1.009 175 K CA -0.608 55.663 56.287 -0.027 0.000 0.888 175 K CB 1.975 34.454 32.500 -0.034 0.000 1.078 175 K HN 0.281 nan 8.250 nan 0.000 0.459 176 V N 4.427 124.326 119.914 -0.024 0.000 2.409 176 V HA 0.329 4.450 4.120 0.002 0.000 0.291 176 V C -1.098 174.983 176.094 -0.021 0.000 1.020 176 V CA -0.903 61.381 62.300 -0.026 0.000 0.848 176 V CB 1.301 33.112 31.823 -0.020 0.000 0.990 176 V HN 0.520 nan 8.190 nan 0.000 0.430 177 L N 7.066 128.274 121.223 -0.024 0.000 2.372 177 L HA 0.641 4.982 4.340 0.002 0.000 0.274 177 L C -0.610 176.252 176.870 -0.014 0.000 0.988 177 L CA 0.031 54.864 54.840 -0.011 0.000 0.833 177 L CB 1.372 43.430 42.059 -0.001 0.000 1.236 177 L HN 0.560 nan 8.230 nan 0.000 0.410 178 I N 6.021 126.583 120.570 -0.014 0.000 2.301 178 I HA 0.312 4.484 4.170 0.002 0.000 0.292 178 I C -0.442 175.669 176.117 -0.010 0.000 1.046 178 I CA -0.641 60.642 61.300 -0.028 0.000 1.282 178 I CB 1.291 39.270 38.000 -0.034 0.000 1.409 178 I HN 0.254 nan 8.210 nan 0.000 0.484 179 V N 6.508 126.411 119.914 -0.017 0.000 2.407 179 V HA 0.230 4.351 4.120 0.002 0.000 0.278 179 V C 0.204 176.283 176.094 -0.025 0.000 1.037 179 V CA -0.506 61.803 62.300 0.014 0.000 0.900 179 V CB 1.199 33.053 31.823 0.052 0.000 0.983 179 V HN 0.691 nan 8.190 nan 0.000 0.459 180 E N 6.351 126.570 120.200 0.031 0.000 2.916 180 E HA 0.299 4.650 4.350 0.002 0.000 0.217 180 E C -2.638 174.041 176.600 0.133 0.000 1.100 180 E CA -1.645 54.780 56.400 0.041 0.000 0.891 180 E CB 1.456 31.206 29.700 0.084 0.000 1.311 180 E HN 0.520 nan 8.360 nan 0.000 0.421 181 P HA 0.147 nan 4.420 nan 0.000 0.281 181 P C 0.231 177.782 177.300 0.417 0.000 1.249 181 P CA -0.133 63.081 63.100 0.190 0.000 0.810 181 P CB 1.587 33.103 31.700 -0.306 0.000 1.008 182 G N 0.647 109.829 108.800 0.637 0.000 3.022 182 G HA2 0.519 4.480 3.960 0.002 0.000 0.157 182 G HA3 0.519 4.480 3.960 0.002 0.000 0.157 182 G C -0.677 174.577 174.900 0.591 0.000 1.468 182 G CA -0.426 45.069 45.100 0.658 0.000 1.058 182 G HN 0.618 nan 8.290 nan 0.000 0.581 183 A N -0.762 122.275 122.820 0.362 0.000 2.320 183 A HA 0.676 4.997 4.320 0.002 0.000 0.287 183 A C -1.415 176.223 177.584 0.090 0.000 1.181 183 A CA -0.258 51.941 52.037 0.269 0.000 0.831 183 A CB -0.002 19.093 19.000 0.159 0.000 1.102 183 A HN 0.283 nan 8.150 nan 0.000 0.513 184 F N 1.753 121.810 119.950 0.178 0.000 2.532 184 F HA 0.465 4.994 4.527 0.002 0.000 0.321 184 F C 0.860 176.762 175.800 0.168 0.000 1.089 184 F CA -0.659 57.459 58.000 0.196 0.000 0.926 184 F CB 1.579 40.764 39.000 0.308 0.000 1.168 184 F HN 0.503 nan 8.300 nan 0.000 0.459 185 R N 0.517 121.169 120.500 0.253 0.000 2.679 185 R HA 0.145 4.486 4.340 0.002 0.000 0.268 185 R C 0.844 177.309 176.300 0.275 0.000 1.044 185 R CA 0.697 56.923 56.100 0.210 0.000 1.105 185 R CB 0.295 30.699 30.300 0.172 0.000 0.989 185 R HN 0.853 nan 8.270 nan 0.000 0.447 186 T N -2.890 111.790 114.554 0.210 0.000 3.043 186 T HA -0.035 4.316 4.350 0.002 0.000 0.272 186 T C 1.090 175.884 174.700 0.157 0.000 0.990 186 T CA -0.252 61.974 62.100 0.210 0.000 0.897 186 T CB 0.048 69.019 68.868 0.173 0.000 1.111 186 T HN 0.585 nan 8.240 nan 0.000 0.529 187 N N 2.005 120.778 118.700 0.121 0.000 2.331 187 N HA -0.005 4.736 4.740 0.002 0.000 0.180 187 N C 1.545 177.070 175.510 0.024 0.000 1.019 187 N CA 0.744 53.834 53.050 0.067 0.000 0.881 187 N CB -0.335 38.182 38.487 0.051 0.000 0.972 187 N HN 0.442 nan 8.380 nan 0.000 0.435 188 L N -1.836 119.399 121.223 0.020 0.000 2.470 188 L HA 0.273 4.614 4.340 0.002 0.000 0.219 188 L C 1.063 177.706 176.870 -0.379 0.000 1.071 188 L CA 0.240 54.970 54.840 -0.183 0.000 0.850 188 L CB -0.016 41.894 42.059 -0.249 0.000 1.040 188 L HN -0.083 nan 8.230 nan 0.000 0.475 189 F N -0.139 119.852 119.950 0.068 0.000 2.724 189 F HA 0.427 4.956 4.527 0.002 0.000 0.306 189 F C 1.592 177.438 175.800 0.077 0.000 1.100 189 F CA 0.289 58.330 58.000 0.068 0.000 1.255 189 F CB 0.215 39.260 39.000 0.074 0.000 1.072 189 F HN 0.071 nan 8.300 nan 0.000 0.589 190 G N 1.816 110.740 108.800 0.206 0.000 2.645 190 G HA2 -0.191 3.771 3.960 0.002 0.000 0.239 190 G HA3 -0.191 3.771 3.960 0.002 0.000 0.239 190 G C -0.495 174.514 174.900 0.181 0.000 1.331 190 G CA -0.046 45.149 45.100 0.158 0.000 0.890 190 G HN 0.567 nan 8.290 nan 0.000 0.572 191 K N -1.984 118.500 120.400 0.141 0.000 2.672 191 K HA 0.662 4.983 4.320 0.002 0.000 0.295 191 K C 0.377 177.037 176.600 0.101 0.000 1.042 191 K CA -0.342 56.023 56.287 0.131 0.000 0.869 191 K CB 0.456 33.038 32.500 0.137 0.000 1.541 191 K HN 1.886 nan 8.250 nan 0.000 0.396 192 G N 0.101 108.952 108.800 0.085 0.000 2.667 192 G HA2 0.427 4.389 3.960 0.002 0.000 0.250 192 G HA3 0.427 4.389 3.960 0.002 0.000 0.250 192 G C -0.054 174.888 174.900 0.070 0.000 1.212 192 G CA -0.345 44.797 45.100 0.070 0.000 0.874 192 G HN 0.783 nan 8.290 nan 0.000 0.561 193 A N -0.541 122.314 122.820 0.059 0.000 2.466 193 A HA 0.568 4.889 4.320 0.002 0.000 0.238 193 A C 0.644 178.258 177.584 0.050 0.000 1.074 193 A CA 0.737 52.810 52.037 0.061 0.000 0.774 193 A CB 0.185 19.211 19.000 0.044 0.000 1.015 193 A HN 2.076 nan 8.150 nan 0.000 0.498 194 A N 0.672 123.536 122.820 0.073 0.000 2.398 194 A HA 0.606 4.927 4.320 0.002 0.000 0.301 194 A C -1.255 176.343 177.584 0.024 0.000 1.041 194 A CA -0.334 51.698 52.037 -0.008 0.000 0.711 194 A CB 0.910 19.968 19.000 0.097 0.000 1.240 194 A HN 1.303 nan 8.150 nan 0.000 0.420 195 Y N 1.644 121.741 120.300 -0.338 0.000 2.409 195 Y HA 0.757 5.308 4.550 0.002 0.000 0.343 195 Y C -1.759 173.845 175.900 -0.494 0.000 0.973 195 Y CA -1.731 56.237 58.100 -0.220 0.000 1.064 195 Y CB 1.460 39.848 38.460 -0.120 0.000 1.207 195 Y HN 0.532 nan 8.280 nan 0.000 0.452 196 F N 3.393 122.948 119.950 -0.659 0.000 2.477 196 F HA 0.451 4.979 4.527 0.002 0.000 0.335 196 F C 0.407 175.719 175.800 -0.814 0.000 1.130 196 F CA -0.825 56.860 58.000 -0.525 0.000 0.948 196 F CB 1.769 40.628 39.000 -0.236 0.000 1.154 196 F HN 0.372 nan 8.300 nan 0.000 0.439 197 S N 1.292 116.717 115.700 -0.459 0.000 2.584 197 S HA 0.009 4.480 4.470 0.002 0.000 0.270 197 S C 0.074 174.616 174.600 -0.096 0.000 1.346 197 S CA -0.702 57.335 58.200 -0.271 0.000 1.018 197 S CB 0.533 63.686 63.200 -0.080 0.000 0.899 197 S HN 0.697 nan 8.310 nan 0.000 0.542 198 E N 0.799 120.983 120.200 -0.027 0.000 2.653 198 E HA -0.131 4.220 4.350 0.002 0.000 0.264 198 E C -0.354 176.272 176.600 0.044 0.000 0.949 198 E CA 0.614 57.028 56.400 0.023 0.000 0.953 198 E CB 0.301 30.032 29.700 0.051 0.000 0.925 198 E HN 0.519 nan 8.360 nan 0.000 0.475 199 E N 3.907 124.140 120.200 0.055 0.000 2.489 199 E HA 0.153 4.505 4.350 0.002 0.000 0.232 199 E C -1.105 175.554 176.600 0.099 0.000 0.990 199 E CA -0.674 55.776 56.400 0.084 0.000 0.768 199 E CB 0.359 30.095 29.700 0.060 0.000 1.270 199 E HN 0.439 nan 8.360 nan 0.000 0.423 200 N N 2.789 121.572 118.700 0.139 0.000 2.503 200 N HA 0.072 4.813 4.740 0.002 0.000 0.267 200 N C -1.777 173.788 175.510 0.091 0.000 1.214 200 N CA -1.524 51.592 53.050 0.109 0.000 0.959 200 N CB 0.552 39.110 38.487 0.117 0.000 1.142 200 N HN 0.249 nan 8.380 nan 0.000 0.455 201 P HA -0.165 nan 4.420 nan 0.000 0.218 201 P C 0.728 178.031 177.300 0.004 0.000 1.146 201 P CA 1.477 64.592 63.100 0.026 0.000 0.820 201 P CB 0.177 31.883 31.700 0.009 0.000 0.778 202 A N -2.652 120.146 122.820 -0.037 0.000 2.066 202 A HA -0.135 4.186 4.320 0.002 0.000 0.218 202 A C 1.349 178.809 177.584 -0.207 0.000 1.157 202 A CA 1.254 53.195 52.037 -0.159 0.000 0.670 202 A CB -1.118 17.719 19.000 -0.271 0.000 0.804 202 A HN 0.184 nan 8.150 nan 0.000 0.453 203 Y N -2.010 118.314 120.300 0.040 0.000 2.500 203 Y HA 0.431 4.982 4.550 0.002 0.000 0.246 203 Y C 2.318 178.244 175.900 0.044 0.000 1.146 203 Y CA -0.459 57.671 58.100 0.050 0.000 1.230 203 Y CB -0.181 38.317 38.460 0.063 0.000 1.214 203 Y HN 0.257 nan 8.280 nan 0.000 0.526 204 A N 0.825 123.739 122.820 0.158 0.000 1.902 204 A HA -0.164 4.157 4.320 0.002 0.000 0.217 204 A C 2.188 179.819 177.584 0.078 0.000 1.181 204 A CA 2.158 54.256 52.037 0.103 0.000 0.623 204 A CB -0.891 18.146 19.000 0.063 0.000 0.818 204 A HN 0.427 nan 8.150 nan 0.000 0.443 205 E N 0.213 120.453 120.200 0.066 0.000 2.118 205 E HA -0.230 4.121 4.350 0.002 0.000 0.195 205 E C 2.026 178.659 176.600 0.056 0.000 0.992 205 E CA 1.788 58.216 56.400 0.047 0.000 0.804 205 E CB -0.470 29.251 29.700 0.035 0.000 0.741 205 E HN 0.554 nan 8.360 nan 0.000 0.458 206 K N -0.490 119.968 120.400 0.096 0.000 2.128 206 K HA 0.116 4.437 4.320 0.002 0.000 0.202 206 K C 2.293 178.956 176.600 0.104 0.000 1.050 206 K CA 1.075 57.426 56.287 0.107 0.000 0.966 206 K CB -0.002 32.596 32.500 0.163 0.000 0.759 206 K HN 0.353 nan 8.250 nan 0.000 0.454 207 V N 0.731 120.720 119.914 0.126 0.000 2.535 207 V HA -0.059 4.062 4.120 0.002 0.000 0.246 207 V C 2.377 178.516 176.094 0.076 0.000 1.045 207 V CA 1.719 64.085 62.300 0.110 0.000 1.058 207 V CB -0.824 31.062 31.823 0.106 0.000 0.689 207 V HN 0.350 nan 8.190 nan 0.000 0.461 208 G N 1.339 110.173 108.800 0.058 0.000 2.574 208 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 208 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 208 G C -0.190 174.710 174.900 0.001 0.000 1.173 208 G CA 1.422 46.537 45.100 0.025 0.000 0.772 208 G HN 0.483 nan 8.290 nan 0.000 0.585 209 P HA -0.037 nan 4.420 nan 0.000 0.218 209 P C 1.997 179.256 177.300 -0.068 0.000 1.148 209 P CA 1.689 64.758 63.100 -0.052 0.000 0.822 209 P CB -0.184 31.470 31.700 -0.078 0.000 0.784 210 T N -1.134 113.393 114.554 -0.044 0.000 2.812 210 T HA -0.111 4.240 4.350 0.002 0.000 0.264 210 T C 1.871 176.594 174.700 0.038 0.000 1.042 210 T CA 0.913 62.991 62.100 -0.037 0.000 1.140 210 T CB -0.410 68.501 68.868 0.073 0.000 0.870 210 T HN 0.120 nan 8.240 nan 0.000 0.445 211 R N 0.792 121.347 120.500 0.093 0.000 2.091 211 R HA -0.151 4.190 4.340 0.002 0.000 0.238 211 R C 2.478 178.784 176.300 0.009 0.000 1.136 211 R CA 1.618 57.792 56.100 0.123 0.000 0.959 211 R CB -0.170 30.138 30.300 0.014 0.000 0.856 211 R HN 0.289 nan 8.270 nan 0.000 0.437 212 Q N 0.246 120.031 119.800 -0.024 0.000 2.084 212 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 212 Q C 2.021 178.018 176.000 -0.005 0.000 0.978 212 Q CA 1.574 57.355 55.803 -0.037 0.000 0.844 212 Q CB -0.155 28.559 28.738 -0.040 0.000 0.898 212 Q HN 0.321 nan 8.270 nan 0.000 0.426 213 L N -0.390 120.836 121.223 0.005 0.000 2.046 213 L HA -0.119 4.222 4.340 0.002 0.000 0.208 213 L C 1.999 178.922 176.870 0.089 0.000 1.077 213 L CA 1.635 56.496 54.840 0.035 0.000 0.747 213 L CB -0.396 41.668 42.059 0.008 0.000 0.896 213 L HN 0.266 nan 8.230 nan 0.000 0.432 214 V N -3.709 116.272 119.914 0.112 0.000 2.951 214 V HA -0.072 4.050 4.120 0.002 0.000 0.255 214 V C 2.017 178.226 176.094 0.190 0.000 1.088 214 V CA 1.153 63.557 62.300 0.173 0.000 1.109 214 V CB -0.771 31.175 31.823 0.206 0.000 0.724 214 V HN 0.582 nan 8.190 nan 0.000 0.471 215 Q N 1.251 121.131 119.800 0.133 0.000 2.331 215 Q HA 0.382 4.724 4.340 0.002 0.000 0.203 215 Q C 1.333 177.363 176.000 0.051 0.000 0.944 215 Q CA 0.675 56.519 55.803 0.068 0.000 0.892 215 Q CB 0.173 28.856 28.738 -0.092 0.000 0.983 215 Q HN 0.907 nan 8.270 nan 0.000 0.482 222 P HA 0.104 nan 4.420 nan 0.000 0.220 222 P C 0.504 177.660 177.300 -0.240 0.000 1.152 222 P CA 1.481 64.497 63.100 -0.139 0.000 0.812 222 P CB -0.178 31.440 31.700 -0.137 0.000 0.792 223 G N 0.592 109.102 108.800 -0.484 0.000 2.395 223 G HA2 0.213 4.174 3.960 0.002 0.000 0.283 223 G HA3 0.213 4.174 3.960 0.002 0.000 0.283 223 G C -1.060 173.641 174.900 -0.331 0.000 1.178 223 G CA -0.120 44.407 45.100 -0.954 0.000 0.837 223 G HN -0.065 nan 8.290 nan 0.000 0.518 224 D N 2.221 122.612 120.400 -0.015 0.000 2.359 224 D HA 0.312 4.953 4.640 0.002 0.000 0.230 224 D C -1.500 175.002 176.300 0.335 0.000 1.118 224 D CA -2.316 51.806 54.000 0.203 0.000 0.844 224 D CB 2.127 42.993 40.800 0.111 0.000 1.059 224 D HN -0.004 nan 8.370 nan 0.000 0.493 225 P HA -0.049 nan 4.420 nan 0.000 0.220 225 P C 0.906 177.825 177.300 -0.636 0.000 1.148 225 P CA 0.907 63.770 63.100 -0.394 0.000 0.803 225 P CB 0.294 31.621 31.700 -0.622 0.000 0.782 226 A N 0.180 122.774 122.820 -0.377 0.000 1.898 226 A HA -0.190 4.131 4.320 0.002 0.000 0.216 226 A C 2.094 179.583 177.584 -0.158 0.000 1.181 226 A CA 1.549 53.447 52.037 -0.231 0.000 0.620 226 A CB -0.933 18.110 19.000 0.073 0.000 0.819 226 A HN 0.129 nan 8.150 nan 0.000 0.442 227 K N -0.287 120.074 120.400 -0.065 0.000 2.148 227 K HA 0.011 4.332 4.320 0.002 0.000 0.204 227 K C 2.243 178.806 176.600 -0.062 0.000 1.050 227 K CA 0.914 57.186 56.287 -0.025 0.000 0.942 227 K CB -0.257 32.269 32.500 0.044 0.000 0.724 227 K HN 0.442 nan 8.250 nan 0.000 0.446 228 A N 1.607 124.339 122.820 -0.145 0.000 1.898 228 A HA -0.093 4.228 4.320 0.002 0.000 0.216 228 A C 2.386 179.755 177.584 -0.359 0.000 1.181 228 A CA 1.720 53.582 52.037 -0.293 0.000 0.620 228 A CB -0.637 17.859 19.000 -0.840 0.000 0.819 228 A HN 0.308 nan 8.150 nan 0.000 0.442 229 A N -0.090 122.459 122.820 -0.452 0.000 1.940 229 A HA 0.119 4.440 4.320 0.002 0.000 0.219 229 A C 2.474 179.951 177.584 -0.178 0.000 1.176 229 A CA 2.171 54.008 52.037 -0.333 0.000 0.631 229 A CB -0.938 17.840 19.000 -0.371 0.000 0.814 229 A HN 1.047 nan 8.150 nan 0.000 0.446 230 A N -0.336 122.402 122.820 -0.137 0.000 1.930 230 A HA 0.235 4.556 4.320 0.002 0.000 0.217 230 A C 2.477 180.041 177.584 -0.032 0.000 1.175 230 A CA 1.844 53.839 52.037 -0.071 0.000 0.627 230 A CB -0.904 18.068 19.000 -0.048 0.000 0.815 230 A HN 1.017 nan 8.150 nan 0.000 0.443 231 A N -0.002 122.800 122.820 -0.029 0.000 1.930 231 A HA -0.057 4.264 4.320 0.002 0.000 0.217 231 A C 2.091 179.688 177.584 0.020 0.000 1.175 231 A CA 1.438 53.480 52.037 0.008 0.000 0.627 231 A CB -0.587 18.432 19.000 0.030 0.000 0.815 231 A HN 0.483 nan 8.150 nan 0.000 0.443 232 I N -0.739 119.835 120.570 0.007 0.000 2.163 232 I HA -0.298 3.873 4.170 0.002 0.000 0.243 232 I C 2.784 178.950 176.117 0.082 0.000 1.085 232 I CA 1.532 62.861 61.300 0.047 0.000 1.347 232 I CB -0.302 37.728 38.000 0.049 0.000 1.044 232 I HN 0.289 nan 8.210 nan 0.000 0.408 233 R N 0.134 120.677 120.500 0.072 0.000 2.092 233 R HA -0.129 4.212 4.340 0.002 0.000 0.231 233 R C 2.307 178.654 176.300 0.078 0.000 1.119 233 R CA 0.961 57.129 56.100 0.113 0.000 0.970 233 R CB -0.404 29.928 30.300 0.053 0.000 0.864 233 R HN 0.357 nan 8.270 nan 0.000 0.440 234 L N 0.966 122.217 121.223 0.046 0.000 1.989 234 L HA -0.164 4.178 4.340 0.002 0.000 0.211 234 L C 2.244 179.139 176.870 0.041 0.000 1.071 234 L CA 2.151 57.014 54.840 0.038 0.000 0.749 234 L CB -1.047 41.029 42.059 0.027 0.000 0.890 234 L HN 0.186 nan 8.230 nan 0.000 0.431 235 A N 0.154 123.000 122.820 0.043 0.000 1.892 235 A HA -0.236 4.085 4.320 0.002 0.000 0.218 235 A C 2.256 179.862 177.584 0.036 0.000 1.188 235 A CA 1.939 53.999 52.037 0.039 0.000 0.631 235 A CB -0.807 18.218 19.000 0.042 0.000 0.822 235 A HN 0.555 nan 8.150 nan 0.000 0.447 236 L N -0.691 120.562 121.223 0.049 0.000 2.131 236 L HA -0.153 4.188 4.340 0.002 0.000 0.210 236 L C 1.421 178.313 176.870 0.036 0.000 1.092 236 L CA 1.244 56.107 54.840 0.038 0.000 0.759 236 L CB -0.541 41.552 42.059 0.056 0.000 0.903 236 L HN 0.297 nan 8.230 nan 0.000 0.435 237 D N -0.967 119.462 120.400 0.048 0.000 2.349 237 D HA 0.003 4.644 4.640 0.002 0.000 0.215 237 D C 0.692 177.009 176.300 0.028 0.000 1.016 237 D CA 0.416 54.441 54.000 0.041 0.000 0.870 237 D CB 0.130 40.960 40.800 0.049 0.000 0.917 237 D HN 0.202 nan 8.370 nan 0.000 0.524 238 T N 0.451 115.020 114.554 0.025 0.000 2.889 238 T HA 0.332 4.683 4.350 0.002 0.000 0.291 238 T C 1.607 176.316 174.700 0.015 0.000 0.995 238 T CA 0.134 62.246 62.100 0.020 0.000 1.092 238 T CB 1.683 70.564 68.868 0.021 0.000 0.954 238 T HN 0.187 nan 8.240 nan 0.000 0.506 239 E N 2.354 122.562 120.200 0.012 0.000 2.055 239 E HA -0.107 4.244 4.350 0.002 0.000 0.209 239 E C 1.248 177.852 176.600 0.006 0.000 1.036 239 E CA 2.019 58.425 56.400 0.009 0.000 0.849 239 E CB -1.077 28.628 29.700 0.008 0.000 0.767 239 E HN 0.877 nan 8.360 nan 0.000 0.461 240 K N 1.546 121.950 120.400 0.007 0.000 2.264 240 K HA 0.519 4.840 4.320 0.002 0.000 0.277 240 K C -0.052 176.552 176.600 0.008 0.000 1.067 240 K CA 0.132 56.422 56.287 0.005 0.000 0.900 240 K CB 0.270 32.773 32.500 0.005 0.000 1.124 240 K HN 0.299 nan 8.250 nan 0.000 0.469 241 T N 5.853 120.410 114.554 0.006 0.000 2.794 241 T HA 0.336 4.687 4.350 0.002 0.000 0.296 241 T C -1.758 172.947 174.700 0.009 0.000 0.949 241 T CA -0.742 61.364 62.100 0.009 0.000 1.101 241 T CB 0.765 69.635 68.868 0.004 0.000 0.905 241 T HN 0.660 nan 8.240 nan 0.000 0.516 242 P HA 0.056 nan 4.420 nan 0.000 0.267 242 P C 0.836 178.143 177.300 0.012 0.000 1.200 242 P CA -0.501 62.609 63.100 0.017 0.000 0.772 242 P CB 0.747 32.462 31.700 0.026 0.000 0.855 243 L N 2.118 123.346 121.223 0.010 0.000 2.093 243 L HA -0.005 4.336 4.340 0.002 0.000 0.208 243 L C 0.997 177.872 176.870 0.008 0.000 1.085 243 L CA 1.633 56.475 54.840 0.004 0.000 0.755 243 L CB -0.280 41.780 42.059 0.002 0.000 0.904 243 L HN 0.345 nan 8.230 nan 0.000 0.435 244 R N -0.421 120.091 120.500 0.019 0.000 2.599 244 R HA 0.524 4.865 4.340 0.002 0.000 0.295 244 R C -1.370 174.956 176.300 0.042 0.000 0.963 244 R CA -0.645 55.471 56.100 0.027 0.000 0.883 244 R CB 1.871 32.191 30.300 0.033 0.000 1.171 244 R HN 0.033 nan 8.270 nan 0.000 0.450 245 L N 2.844 124.098 121.223 0.052 0.000 2.353 245 L HA 0.497 4.838 4.340 0.002 0.000 0.270 245 L C -0.461 176.468 176.870 0.099 0.000 1.003 245 L CA -0.489 54.394 54.840 0.072 0.000 0.862 245 L CB 1.430 43.532 42.059 0.072 0.000 1.221 245 L HN 0.815 nan 8.230 nan 0.000 0.430 246 A N 5.689 128.578 122.820 0.115 0.000 2.445 246 A HA 0.583 4.904 4.320 0.002 0.000 0.242 246 A C -0.645 177.053 177.584 0.191 0.000 1.075 246 A CA -0.030 52.102 52.037 0.159 0.000 0.777 246 A CB 0.413 19.510 19.000 0.162 0.000 1.013 246 A HN 0.736 nan 8.150 nan 0.000 0.493 247 L N 1.494 122.878 121.223 0.268 0.000 2.406 247 L HA 0.680 5.021 4.340 0.002 0.000 0.272 247 L C 0.305 177.437 176.870 0.437 0.000 0.980 247 L CA 0.006 55.059 54.840 0.355 0.000 0.831 247 L CB 1.890 44.206 42.059 0.428 0.000 1.253 247 L HN 1.334 nan 8.230 nan 0.000 0.406 248 G N 1.397 110.369 108.800 0.286 0.000 2.906 248 G HA2 -0.002 3.959 3.960 0.002 0.000 0.686 248 G HA3 -0.002 3.959 3.960 0.002 0.000 0.686 248 G C 0.494 175.453 174.900 0.099 0.000 1.170 248 G CA -0.383 44.808 45.100 0.152 0.000 0.775 248 G HN 0.892 nan 8.290 nan 0.000 0.630 249 G N 0.917 109.731 108.800 0.024 0.000 2.432 249 G HA2 -0.047 3.915 3.960 0.002 0.000 0.219 249 G HA3 -0.047 3.915 3.960 0.002 0.000 0.219 249 G C 1.521 176.394 174.900 -0.045 0.000 1.135 249 G CA 1.929 47.026 45.100 -0.006 0.000 0.767 249 G HN 1.180 nan 8.290 nan 0.000 0.550 250 D N 1.841 122.203 120.400 -0.063 0.000 2.097 250 D HA -0.051 4.590 4.640 0.002 0.000 0.195 250 D C 2.509 178.740 176.300 -0.115 0.000 0.989 250 D CA 1.369 55.271 54.000 -0.164 0.000 0.827 250 D CB -0.966 39.757 40.800 -0.128 0.000 0.966 250 D HN 0.304 nan 8.370 nan 0.000 0.456 251 A N 0.896 123.786 122.820 0.117 0.000 1.902 251 A HA -0.083 4.238 4.320 0.002 0.000 0.217 251 A C 2.666 180.366 177.584 0.194 0.000 1.181 251 A CA 1.831 54.028 52.037 0.267 0.000 0.623 251 A CB -0.900 18.347 19.000 0.411 0.000 0.818 251 A HN 0.196 nan 8.150 nan 0.000 0.443 252 V N 0.658 120.643 119.914 0.117 0.000 2.343 252 V HA -0.252 3.869 4.120 0.002 0.000 0.247 252 V C 2.143 178.266 176.094 0.048 0.000 1.051 252 V CA 2.334 64.687 62.300 0.088 0.000 1.036 252 V CB -0.806 31.054 31.823 0.061 0.000 0.654 252 V HN 0.501 nan 8.190 nan 0.000 0.451 253 D N -0.499 119.875 120.400 -0.044 0.000 2.117 253 D HA -0.113 4.528 4.640 0.002 0.000 0.198 253 D C 2.005 178.269 176.300 -0.060 0.000 0.982 253 D CA 1.076 55.014 54.000 -0.103 0.000 0.828 253 D CB -0.298 40.364 40.800 -0.231 0.000 0.967 253 D HN 0.368 nan 8.370 nan 0.000 0.464 254 F N 0.975 120.877 119.950 -0.079 0.000 2.095 254 F HA -0.102 4.426 4.527 0.002 0.000 0.298 254 F C 2.415 178.265 175.800 0.083 0.000 1.104 254 F CA 0.728 58.691 58.000 -0.063 0.000 1.232 254 F CB -0.768 38.051 39.000 -0.303 0.000 0.987 254 F HN -0.055 nan 8.300 nan 0.000 0.475 255 L N -1.161 120.247 121.223 0.309 0.000 2.056 255 L HA -0.210 4.131 4.340 0.002 0.000 0.207 255 L C 2.325 179.324 176.870 0.215 0.000 1.078 255 L CA 1.619 56.617 54.840 0.263 0.000 0.749 255 L CB -1.102 41.088 42.059 0.218 0.000 0.901 255 L HN 0.110 nan 8.230 nan 0.000 0.433 256 T N -0.389 114.255 114.554 0.150 0.000 2.708 256 T HA -0.136 4.215 4.350 0.002 0.000 0.266 256 T C 1.849 176.614 174.700 0.109 0.000 1.037 256 T CA 1.402 63.564 62.100 0.104 0.000 1.146 256 T CB -0.623 68.281 68.868 0.060 0.000 0.865 256 T HN 0.551 nan 8.240 nan 0.000 0.435 257 G N 0.591 109.467 108.800 0.127 0.000 2.418 257 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 257 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 257 G C 1.391 176.390 174.900 0.164 0.000 1.158 257 G CA 0.820 45.995 45.100 0.125 0.000 0.771 257 G HN 0.564 nan 8.290 nan 0.000 0.545 258 H N 0.537 119.690 119.070 0.138 0.000 2.326 258 H HA 0.049 4.606 4.556 0.002 0.000 0.301 258 H C 2.717 178.101 175.328 0.093 0.000 1.081 258 H CA 1.251 57.377 56.048 0.129 0.000 1.334 258 H CB -0.073 29.781 29.762 0.154 0.000 1.385 258 H HN 0.271 nan 8.280 nan 0.000 0.504 259 L N 0.683 121.961 121.223 0.092 0.000 2.013 259 L HA -0.249 4.093 4.340 0.002 0.000 0.212 259 L C 2.394 179.252 176.870 -0.020 0.000 1.073 259 L CA 1.639 56.490 54.840 0.020 0.000 0.753 259 L CB -0.462 41.638 42.059 0.069 0.000 0.890 259 L HN 0.264 nan 8.230 nan 0.000 0.432 260 D N -0.473 119.932 120.400 0.008 0.000 2.117 260 D HA -0.156 4.485 4.640 0.002 0.000 0.197 260 D C 2.424 178.715 176.300 -0.016 0.000 0.987 260 D CA 1.823 55.826 54.000 0.005 0.000 0.829 260 D CB -0.173 40.640 40.800 0.021 0.000 0.961 260 D HN 0.405 nan 8.370 nan 0.000 0.460 261 S N -0.045 115.633 115.700 -0.036 0.000 2.395 261 S HA -0.059 4.412 4.470 0.002 0.000 0.225 261 S C 2.235 176.790 174.600 -0.076 0.000 1.027 261 S CA 0.539 58.717 58.200 -0.037 0.000 0.965 261 S CB -0.515 62.681 63.200 -0.006 0.000 0.812 261 S HN 0.065 nan 8.310 nan 0.000 0.482 262 V N 2.419 122.225 119.914 -0.179 0.000 2.295 262 V HA -0.123 3.998 4.120 0.002 0.000 0.246 262 V C 2.965 179.024 176.094 -0.058 0.000 1.049 262 V CA 2.193 64.397 62.300 -0.160 0.000 1.024 262 V CB -0.821 30.848 31.823 -0.257 0.000 0.648 262 V HN 0.524 nan 8.190 nan 0.000 0.447 263 R N -0.000 120.474 120.500 -0.043 0.000 2.096 263 R HA -0.160 4.181 4.340 0.002 0.000 0.235 263 R C 2.290 178.597 176.300 0.012 0.000 1.127 263 R CA 1.609 57.706 56.100 -0.006 0.000 0.968 263 R CB -0.411 29.889 30.300 -0.001 0.000 0.861 263 R HN 0.500 nan 8.270 nan 0.000 0.440 264 A N 0.703 123.529 122.820 0.010 0.000 1.902 264 A HA -0.217 4.104 4.320 0.002 0.000 0.217 264 A C 1.994 179.612 177.584 0.057 0.000 1.181 264 A CA 1.688 53.741 52.037 0.027 0.000 0.623 264 A CB -0.499 18.515 19.000 0.025 0.000 0.818 264 A HN 0.563 nan 8.150 nan 0.000 0.443 265 E N -0.860 119.378 120.200 0.064 0.000 2.107 265 E HA -0.127 4.224 4.350 0.002 0.000 0.191 265 E C 1.875 178.569 176.600 0.156 0.000 0.982 265 E CA 0.819 57.294 56.400 0.126 0.000 0.809 265 E CB -0.138 29.610 29.700 0.079 0.000 0.756 265 E HN 0.412 nan 8.360 nan 0.000 0.459 266 L N 0.878 122.153 121.223 0.087 0.000 1.989 266 L HA -0.186 4.156 4.340 0.002 0.000 0.211 266 L C 2.241 179.171 176.870 0.100 0.000 1.071 266 L CA 2.192 57.084 54.840 0.086 0.000 0.749 266 L CB -0.912 41.173 42.059 0.044 0.000 0.890 266 L HN 0.124 nan 8.230 nan 0.000 0.431 267 T N -0.955 113.640 114.554 0.068 0.000 2.746 267 T HA -0.228 4.123 4.350 0.002 0.000 0.267 267 T C 1.719 176.441 174.700 0.036 0.000 1.039 267 T CA 1.456 63.582 62.100 0.044 0.000 1.142 267 T CB -0.248 68.635 68.868 0.024 0.000 0.866 267 T HN 0.484 nan 8.240 nan 0.000 0.444 268 E N -0.255 119.981 120.200 0.059 0.000 2.049 268 E HA -0.188 4.163 4.350 0.002 0.000 0.198 268 E C 1.185 177.712 176.600 -0.123 0.000 1.007 268 E CA 1.398 57.795 56.400 -0.005 0.000 0.809 268 E CB -0.108 29.658 29.700 0.110 0.000 0.749 268 E HN 0.637 nan 8.360 nan 0.000 0.450 269 W N 0.832 122.127 121.300 -0.008 0.000 3.353 269 W HA 0.190 4.851 4.660 0.002 0.000 0.304 269 W C 1.746 178.259 176.519 -0.010 0.000 1.273 269 W CA -0.205 57.135 57.345 -0.009 0.000 1.773 269 W CB 0.224 29.679 29.460 -0.009 0.000 1.095 269 W HN 0.252 nan 8.180 nan 0.000 0.676 270 E N 0.990 121.255 120.200 0.109 0.000 2.118 270 E HA -0.248 4.103 4.350 0.002 0.000 0.195 270 E C 1.757 178.384 176.600 0.046 0.000 0.992 270 E CA 1.489 57.933 56.400 0.074 0.000 0.804 270 E CB 0.182 29.905 29.700 0.040 0.000 0.741 270 E HN 0.255 nan 8.360 nan 0.000 0.458 271 K N -0.107 120.296 120.400 0.005 0.000 2.026 271 K HA -0.123 4.198 4.320 0.002 0.000 0.208 271 K C 2.174 178.784 176.600 0.016 0.000 1.048 271 K CA 1.367 57.649 56.287 -0.009 0.000 0.929 271 K CB -0.086 32.386 32.500 -0.048 0.000 0.713 271 K HN 0.045 nan 8.250 nan 0.000 0.439 272 V N 1.352 121.295 119.914 0.048 0.000 2.343 272 V HA -0.262 3.859 4.120 0.002 0.000 0.247 272 V C 2.185 178.339 176.094 0.100 0.000 1.051 272 V CA 1.832 64.197 62.300 0.107 0.000 1.036 272 V CB -0.365 31.617 31.823 0.265 0.000 0.654 272 V HN 0.282 nan 8.190 nan 0.000 0.451 273 S N -0.252 115.518 115.700 0.116 0.000 2.353 273 S HA -0.227 4.244 4.470 0.002 0.000 0.222 273 S C 2.036 176.656 174.600 0.033 0.000 1.035 273 S CA 1.674 59.919 58.200 0.074 0.000 1.025 273 S CB -0.341 62.907 63.200 0.080 0.000 0.902 273 S HN 0.555 nan 8.310 nan 0.000 0.440 274 R N 0.493 121.010 120.500 0.028 0.000 2.189 274 R HA 0.036 4.377 4.340 0.002 0.000 0.218 274 R C 2.418 178.716 176.300 -0.004 0.000 1.074 274 R CA 0.769 56.876 56.100 0.011 0.000 0.991 274 R CB -0.489 29.818 30.300 0.013 0.000 0.883 274 R HN 0.454 nan 8.270 nan 0.000 0.457 275 G N 0.761 109.559 108.800 -0.003 0.000 2.559 275 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 275 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 275 G C 1.404 176.270 174.900 -0.057 0.000 1.126 275 G CA 1.115 46.203 45.100 -0.020 0.000 0.778 275 G HN 0.400 nan 8.290 nan 0.000 0.543 276 T N -1.881 112.633 114.554 -0.066 0.000 3.088 276 T HA 0.075 4.426 4.350 0.002 0.000 0.259 276 T C 0.411 174.988 174.700 -0.204 0.000 1.122 276 T CA -0.096 61.925 62.100 -0.133 0.000 1.095 276 T CB 0.113 68.923 68.868 -0.098 0.000 0.930 276 T HN 0.011 nan 8.240 nan 0.000 0.508 277 D N 1.602 121.933 120.400 -0.115 0.000 2.424 277 D HA 0.344 4.985 4.640 0.002 0.000 0.244 277 D C 0.052 176.302 176.300 -0.084 0.000 1.134 277 D CA -0.407 53.549 54.000 -0.073 0.000 0.881 277 D CB 0.290 41.090 40.800 0.001 0.000 1.191 277 D HN 0.126 nan 8.370 nan 0.000 0.445 278 F N 0.000 119.956 119.950 0.011 0.000 2.286 278 F HA 0.000 4.528 4.527 0.002 0.000 0.279 278 F CA 0.000 58.005 58.000 0.009 0.000 1.383 278 F CB 0.000 39.005 39.000 0.007 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574