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 3nz2_1_G DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL K 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 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.205 58.200 0.009 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 E N 0.020 120.239 120.200 0.032 0.000 2.110 5 E HA 0.016 4.366 4.350 0.000 0.000 0.193 5 E C 1.760 178.355 176.600 -0.010 0.000 0.988 5 E CA 1.464 57.903 56.400 0.065 0.000 0.804 5 E CB -0.258 29.504 29.700 0.103 0.000 0.745 5 E HN 0.540 nan 8.360 nan 0.000 0.458 6 L N 0.997 122.183 121.223 -0.061 0.000 2.005 6 L HA -0.143 4.197 4.340 0.000 0.000 0.207 6 L C 1.703 178.478 176.870 -0.159 0.000 1.072 6 L CA 1.864 56.612 54.840 -0.153 0.000 0.744 6 L CB -0.717 41.272 42.059 -0.116 0.000 0.895 6 L HN -0.007 nan 8.230 nan 0.000 0.433 7 E N 0.766 120.912 120.200 -0.089 0.000 2.086 7 E HA -0.197 4.153 4.350 0.000 0.000 0.200 7 E C 1.115 177.671 176.600 -0.074 0.000 1.012 7 E CA 1.027 57.384 56.400 -0.072 0.000 0.812 7 E CB -0.512 29.166 29.700 -0.036 0.000 0.743 7 E HN 0.601 nan 8.360 nan 0.000 0.453 11 K N 0.885 121.238 120.400 -0.077 0.000 2.404 11 K HA 0.531 4.851 4.320 0.000 0.000 0.194 11 K C 1.035 177.619 176.600 -0.028 0.000 1.023 11 K CA 0.825 57.087 56.287 -0.042 0.000 1.094 11 K CB 0.189 32.671 32.500 -0.030 0.000 0.841 11 K HN 0.397 nan 8.250 nan 0.000 0.523 12 G N 2.058 110.841 108.800 -0.028 0.000 2.165 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 12 G C -0.330 174.566 174.900 -0.006 0.000 1.035 12 G CA -0.027 45.068 45.100 -0.007 0.000 0.744 12 G HN 0.364 nan 8.290 nan 0.000 0.501 13 E N -0.534 119.686 120.200 0.033 0.000 2.259 13 E HA 0.554 4.904 4.350 0.000 0.000 0.257 13 E C 0.109 176.797 176.600 0.147 0.000 0.998 13 E CA -1.174 55.239 56.400 0.022 0.000 0.866 13 E CB 0.971 30.701 29.700 0.049 0.000 1.220 13 E HN 0.331 nan 8.360 nan 0.000 0.415 14 H N 0.203 119.367 119.070 0.156 0.000 2.757 14 H HA 0.248 4.804 4.556 0.000 0.000 0.370 14 H C -0.338 175.113 175.328 0.206 0.000 1.172 14 H CA 0.317 56.432 56.048 0.110 0.000 1.426 14 H CB 0.187 29.952 29.762 0.004 0.000 1.438 14 H HN 0.393 nan 8.280 nan 0.000 0.612 15 F N -1.371 118.692 119.950 0.189 0.000 2.773 15 F HA 0.263 4.790 4.527 0.000 0.000 0.314 15 F C -1.156 174.695 175.800 0.085 0.000 1.160 15 F CA -1.264 56.797 58.000 0.101 0.000 0.920 15 F CB 1.100 40.140 39.000 0.066 0.000 1.323 15 F HN 0.190 nan 8.300 nan 0.000 0.457 16 D N 0.768 121.318 120.400 0.250 0.000 2.317 16 D HA 0.342 4.982 4.640 0.000 0.000 0.234 16 D C 0.925 177.415 176.300 0.318 0.000 1.112 16 D CA 0.088 54.176 54.000 0.146 0.000 0.840 16 D CB 1.878 42.737 40.800 0.099 0.000 1.078 16 D HN 0.887 nan 8.370 nan 0.000 0.486 17 G N 2.515 111.477 108.800 0.270 0.000 2.572 17 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 17 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 17 G C 1.100 176.155 174.900 0.258 0.000 1.133 17 G CA 0.605 45.942 45.100 0.394 0.000 0.791 17 G HN 0.546 nan 8.290 nan 0.000 0.538 18 A N 0.146 123.063 122.820 0.163 0.000 2.251 18 A HA 0.475 4.795 4.320 0.000 0.000 0.209 18 A C 1.491 179.137 177.584 0.105 0.000 1.187 18 A CA 0.481 52.588 52.037 0.117 0.000 0.823 18 A CB -0.193 18.846 19.000 0.064 0.000 0.846 18 A HN 0.323 nan 8.150 nan 0.000 0.486 19 S N -0.445 115.329 115.700 0.124 0.000 2.568 19 S HA 0.359 4.829 4.470 0.000 0.000 0.282 19 S C 1.516 176.166 174.600 0.082 0.000 1.338 19 S CA 0.109 58.365 58.200 0.093 0.000 1.045 19 S CB 0.918 64.178 63.200 0.099 0.000 0.873 19 S HN 0.801 nan 8.310 nan 0.000 0.516 20 A N 4.039 126.895 122.820 0.060 0.000 1.908 20 A HA -0.100 4.220 4.320 0.000 0.000 0.218 20 A C 2.039 179.655 177.584 0.054 0.000 1.181 20 A CA 1.837 53.905 52.037 0.053 0.000 0.627 20 A CB -0.878 18.145 19.000 0.038 0.000 0.818 20 A HN 0.973 nan 8.150 nan 0.000 0.445 21 E N -0.545 119.681 120.200 0.043 0.000 2.110 21 E HA -0.144 4.206 4.350 0.000 0.000 0.193 21 E C 1.899 178.529 176.600 0.048 0.000 0.988 21 E CA 1.207 57.626 56.400 0.033 0.000 0.804 21 E CB -0.230 29.475 29.700 0.009 0.000 0.745 21 E HN 0.720 nan 8.360 nan 0.000 0.458 22 I N 1.154 121.760 120.570 0.061 0.000 2.286 22 I HA -0.204 3.966 4.170 0.000 0.000 0.245 22 I C 2.126 178.373 176.117 0.217 0.000 1.104 22 I CA 0.926 62.286 61.300 0.099 0.000 1.397 22 I CB -0.243 37.811 38.000 0.090 0.000 1.072 22 I HN 0.068 nan 8.210 nan 0.000 0.417 23 E N 1.290 121.588 120.200 0.164 0.000 2.204 23 E HA -0.156 4.194 4.350 0.000 0.000 0.194 23 E C 2.302 178.972 176.600 0.117 0.000 0.989 23 E CA 1.212 57.700 56.400 0.147 0.000 0.824 23 E CB -0.090 29.674 29.700 0.106 0.000 0.756 23 E HN 0.494 nan 8.360 nan 0.000 0.477 24 A N 1.678 124.558 122.820 0.100 0.000 1.898 24 A HA -0.135 4.185 4.320 0.000 0.000 0.216 24 A C 2.176 179.818 177.584 0.097 0.000 1.181 24 A CA 0.766 52.849 52.037 0.078 0.000 0.620 24 A CB -0.382 18.652 19.000 0.057 0.000 0.819 24 A HN 0.123 nan 8.150 nan 0.000 0.442 25 L N -0.090 121.219 121.223 0.144 0.000 1.994 25 L HA -0.111 4.229 4.340 0.000 0.000 0.208 25 L C 2.460 179.453 176.870 0.205 0.000 1.071 25 L CA 2.069 57.029 54.840 0.199 0.000 0.745 25 L CB -1.230 40.995 42.059 0.276 0.000 0.892 25 L HN 0.481 nan 8.230 nan 0.000 0.431 26 R N -1.009 119.626 120.500 0.226 0.000 2.096 26 R HA -0.183 4.157 4.340 0.000 0.000 0.240 26 R C 2.287 178.590 176.300 0.005 0.000 1.139 26 R CA 1.978 58.090 56.100 0.020 0.000 0.952 26 R CB -0.052 30.264 30.300 0.026 0.000 0.854 26 R HN 0.343 nan 8.270 nan 0.000 0.436 27 S N 0.212 115.936 115.700 0.040 0.000 2.383 27 S HA -0.188 4.282 4.470 0.000 0.000 0.227 27 S C 1.775 176.383 174.600 0.013 0.000 1.026 27 S CA 1.123 59.337 58.200 0.022 0.000 0.981 27 S CB -0.168 63.050 63.200 0.030 0.000 0.818 27 S HN 0.428 nan 8.310 nan 0.000 0.472 28 Q N 0.819 120.634 119.800 0.025 0.000 2.079 28 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 28 Q C 2.250 178.248 176.000 -0.003 0.000 0.974 28 Q CA 1.350 57.161 55.803 0.014 0.000 0.840 28 Q CB -0.291 28.463 28.738 0.027 0.000 0.898 28 Q HN 0.564 nan 8.270 nan 0.000 0.430 29 A N 0.229 123.050 122.820 0.002 0.000 1.930 29 A HA -0.061 4.259 4.320 0.000 0.000 0.217 29 A C 2.205 179.771 177.584 -0.030 0.000 1.175 29 A CA 1.433 53.460 52.037 -0.016 0.000 0.627 29 A CB -1.029 17.962 19.000 -0.014 0.000 0.815 29 A HN 0.580 nan 8.150 nan 0.000 0.443 30 G N -0.371 108.411 108.800 -0.031 0.000 2.418 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 30 G C 1.745 176.634 174.900 -0.019 0.000 1.158 30 G CA 1.036 46.120 45.100 -0.026 0.000 0.771 30 G HN 0.572 nan 8.290 nan 0.000 0.545 31 R N -0.046 120.443 120.500 -0.018 0.000 2.073 31 R HA 0.086 4.426 4.340 0.000 0.000 0.234 31 R C 2.532 178.812 176.300 -0.032 0.000 1.134 31 R CA 1.005 57.094 56.100 -0.019 0.000 0.952 31 R CB -0.376 29.915 30.300 -0.015 0.000 0.850 31 R HN 0.383 nan 8.270 nan 0.000 0.433 32 L N 0.676 121.872 121.223 -0.046 0.000 2.046 32 L HA -0.162 4.178 4.340 0.000 0.000 0.208 32 L C 2.632 179.458 176.870 -0.074 0.000 1.077 32 L CA 1.546 56.341 54.840 -0.075 0.000 0.747 32 L CB -0.371 41.622 42.059 -0.110 0.000 0.896 32 L HN 0.209 nan 8.230 nan 0.000 0.432 33 K N -0.101 120.268 120.400 -0.052 0.000 2.044 33 K HA -0.243 4.077 4.320 0.000 0.000 0.210 33 K C 2.045 178.625 176.600 -0.032 0.000 1.049 33 K CA 1.583 57.849 56.287 -0.034 0.000 0.927 33 K CB -0.201 32.291 32.500 -0.013 0.000 0.713 33 K HN 0.076 nan 8.250 nan 0.000 0.443 34 L N 1.072 122.283 121.223 -0.021 0.000 2.072 34 L HA -0.121 4.219 4.340 0.000 0.000 0.205 34 L C 2.063 178.923 176.870 -0.018 0.000 1.079 34 L CA 1.535 56.368 54.840 -0.011 0.000 0.752 34 L CB -0.208 41.851 42.059 -0.001 0.000 0.906 34 L HN 0.141 nan 8.230 nan 0.000 0.436 35 E N -0.227 119.958 120.200 -0.025 0.000 2.108 35 E HA -0.289 4.061 4.350 0.000 0.000 0.203 35 E C 2.095 178.674 176.600 -0.034 0.000 1.022 35 E CA 2.413 58.796 56.400 -0.029 0.000 0.823 35 E CB -0.192 29.485 29.700 -0.039 0.000 0.744 35 E HN 0.582 nan 8.360 nan 0.000 0.456 36 I N 0.505 121.046 120.570 -0.048 0.000 2.333 36 I HA -0.185 3.985 4.170 0.000 0.000 0.246 36 I C 1.792 177.888 176.117 -0.034 0.000 1.106 36 I CA 0.466 61.733 61.300 -0.054 0.000 1.411 36 I CB -0.225 37.724 38.000 -0.086 0.000 1.082 36 I HN 0.093 nan 8.210 nan 0.000 0.420 37 N N 0.813 119.493 118.700 -0.033 0.000 2.381 37 N HA -0.151 4.589 4.740 0.000 0.000 0.182 37 N C 1.461 176.966 175.510 -0.009 0.000 1.025 37 N CA 1.039 54.073 53.050 -0.027 0.000 0.888 37 N CB -0.085 38.376 38.487 -0.044 0.000 0.965 37 N HN 0.520 nan 8.380 nan 0.000 0.438 38 Q N -0.705 119.090 119.800 -0.008 0.000 2.282 38 Q HA 0.175 4.515 4.340 0.000 0.000 0.206 38 Q C -0.025 175.974 176.000 -0.002 0.000 0.878 38 Q CA -0.150 55.653 55.803 -0.001 0.000 0.944 38 Q CB 0.719 29.457 28.738 -0.000 0.000 1.100 38 Q HN 0.010 nan 8.270 nan 0.000 0.509 39 S N 0.439 116.135 115.700 -0.006 0.000 2.562 39 S HA 0.307 4.777 4.470 0.000 0.000 0.275 39 S C 0.459 175.060 174.600 0.002 0.000 1.281 39 S CA -0.455 57.743 58.200 -0.004 0.000 1.045 39 S CB 0.511 63.706 63.200 -0.009 0.000 0.962 39 S HN 0.318 nan 8.310 nan 0.000 0.503 40 L N 3.188 124.414 121.223 0.005 0.000 2.791 40 L HA 0.383 4.723 4.340 0.000 0.000 0.239 40 L C 0.003 176.878 176.870 0.008 0.000 1.203 40 L CA -0.023 54.822 54.840 0.008 0.000 1.002 40 L CB 0.117 42.181 42.059 0.008 0.000 1.295 40 L HN 0.537 nan 8.230 nan 0.000 0.504 41 D N 0.727 121.131 120.400 0.007 0.000 2.462 41 D HA 0.025 4.665 4.640 0.000 0.000 0.245 41 D C 0.860 177.168 176.300 0.013 0.000 1.122 41 D CA -0.144 53.860 54.000 0.007 0.000 0.864 41 D CB 1.483 42.286 40.800 0.004 0.000 1.098 41 D HN 0.043 nan 8.370 nan 0.000 0.541 42 E N 2.848 123.057 120.200 0.014 0.000 2.110 42 E HA -0.199 4.151 4.350 0.000 0.000 0.193 42 E C 1.271 177.895 176.600 0.040 0.000 0.988 42 E CA 0.963 57.378 56.400 0.025 0.000 0.804 42 E CB 0.282 29.991 29.700 0.016 0.000 0.745 42 E HN 0.549 nan 8.360 nan 0.000 0.458 43 A N 0.907 123.739 122.820 0.020 0.000 2.016 43 A HA -0.128 4.192 4.320 0.000 0.000 0.217 43 A C 1.982 179.602 177.584 0.060 0.000 1.162 43 A CA 1.126 53.182 52.037 0.032 0.000 0.662 43 A CB -0.305 18.691 19.000 -0.007 0.000 0.812 43 A HN 0.352 nan 8.150 nan 0.000 0.450 44 E N 0.085 120.304 120.200 0.032 0.000 2.072 44 E HA -0.182 4.168 4.350 0.000 0.000 0.191 44 E C 2.202 178.809 176.600 0.012 0.000 0.985 44 E CA 0.817 57.228 56.400 0.018 0.000 0.801 44 E CB -0.104 29.598 29.700 0.003 0.000 0.750 44 E HN 0.568 nan 8.360 nan 0.000 0.452 45 R N -0.522 119.989 120.500 0.017 0.000 2.073 45 R HA -0.186 4.154 4.340 0.000 0.000 0.234 45 R C 2.387 178.679 176.300 -0.013 0.000 1.134 45 R CA 1.639 57.734 56.100 -0.009 0.000 0.952 45 R CB -0.599 29.703 30.300 0.002 0.000 0.850 45 R HN 0.327 nan 8.270 nan 0.000 0.433 46 Y N 1.344 121.602 120.300 -0.070 0.000 2.114 46 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 46 Y C 2.416 178.267 175.900 -0.082 0.000 1.143 46 Y CA 1.588 59.644 58.100 -0.074 0.000 1.135 46 Y CB -0.474 37.949 38.460 -0.062 0.000 0.980 46 Y HN 0.078 nan 8.280 nan 0.000 0.499 47 A N 0.526 123.408 122.820 0.104 0.000 1.873 47 A HA -0.243 4.077 4.320 0.000 0.000 0.218 47 A C 2.327 179.844 177.584 -0.111 0.000 1.193 47 A CA 2.203 54.249 52.037 0.015 0.000 0.629 47 A CB -1.322 17.706 19.000 0.047 0.000 0.826 47 A HN 0.586 nan 8.150 nan 0.000 0.447 48 L N -1.300 119.854 121.223 -0.115 0.000 2.083 48 L HA -0.240 4.100 4.340 0.000 0.000 0.209 48 L C 2.877 179.582 176.870 -0.275 0.000 1.083 48 L CA 1.587 56.334 54.840 -0.155 0.000 0.752 48 L CB -0.556 41.430 42.059 -0.121 0.000 0.899 48 L HN 0.524 nan 8.230 nan 0.000 0.433 49 Q N -0.568 119.013 119.800 -0.365 0.000 2.170 49 Q HA -0.197 4.143 4.340 0.000 0.000 0.203 49 Q C 2.332 178.017 176.000 -0.525 0.000 0.976 49 Q CA 1.181 56.617 55.803 -0.612 0.000 0.858 49 Q CB 0.007 28.439 28.738 -0.510 0.000 0.907 49 Q HN 0.344 nan 8.270 nan 0.000 0.433 50 R N 0.334 120.598 120.500 -0.394 0.000 2.081 50 R HA -0.175 4.165 4.340 0.000 0.000 0.235 50 R C 2.084 178.280 176.300 -0.174 0.000 1.131 50 R CA 1.400 57.336 56.100 -0.274 0.000 0.960 50 R CB -0.032 30.135 30.300 -0.222 0.000 0.856 50 R HN 0.324 nan 8.270 nan 0.000 0.436 51 E N 0.377 120.468 120.200 -0.181 0.000 2.072 51 E HA -0.193 4.157 4.350 0.000 0.000 0.191 51 E C 1.987 178.496 176.600 -0.152 0.000 0.985 51 E CA 0.832 57.153 56.400 -0.132 0.000 0.801 51 E CB 0.039 29.673 29.700 -0.110 0.000 0.750 51 E HN 0.154 nan 8.360 nan 0.000 0.452 52 L N 0.276 121.322 121.223 -0.294 0.000 2.056 52 L HA 0.023 4.363 4.340 0.000 0.000 0.207 52 L C 0.217 176.987 176.870 -0.167 0.000 1.078 52 L CA 1.167 55.813 54.840 -0.323 0.000 0.749 52 L CB -0.126 41.583 42.059 -0.583 0.000 0.901 52 L HN -0.075 nan 8.230 nan 0.000 0.433 53 F N -0.640 119.266 119.950 -0.074 0.000 2.378 53 F HA 0.466 4.993 4.527 0.000 0.000 0.325 53 F C 1.688 177.466 175.800 -0.036 0.000 1.097 53 F CA -0.999 56.962 58.000 -0.065 0.000 1.079 53 F CB 0.301 39.215 39.000 -0.144 0.000 1.240 53 F HN -0.110 nan 8.300 nan 0.000 0.519 54 G N -0.704 108.227 108.800 0.218 0.000 2.418 54 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 54 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 54 G C 0.157 175.162 174.900 0.175 0.000 1.158 54 G CA 0.910 46.093 45.100 0.138 0.000 0.771 54 G HN 0.624 nan 8.290 nan 0.000 0.545 55 H N -1.749 117.342 119.070 0.034 0.000 3.038 55 H HA 0.481 5.037 4.556 0.000 0.000 0.362 55 H C -2.158 173.152 175.328 -0.031 0.000 1.167 55 H CA -0.825 55.223 56.048 0.000 0.000 1.197 55 H CB 2.197 31.945 29.762 -0.022 0.000 1.840 55 H HN 0.092 nan 8.280 nan 0.000 0.540 56 L N 4.181 125.027 121.223 -0.628 0.000 2.404 56 L HA 0.530 4.870 4.340 0.000 0.000 0.272 56 L C 0.093 176.603 176.870 -0.600 0.000 0.980 56 L CA -0.030 54.516 54.840 -0.490 0.000 0.836 56 L CB 1.400 43.270 42.059 -0.316 0.000 1.238 56 L HN 0.800 nan 8.230 nan 0.000 0.408 57 G N 2.369 110.953 108.800 -0.361 0.000 2.683 57 G HA2 0.037 3.997 3.960 0.000 0.000 0.260 57 G HA3 0.037 3.997 3.960 0.000 0.000 0.260 57 G C -0.446 174.471 174.900 0.029 0.000 1.238 57 G CA -0.375 44.660 45.100 -0.109 0.000 0.934 57 G HN 0.825 nan 8.290 nan 0.000 0.534 58 H N 0.347 119.378 119.070 -0.065 0.000 2.929 58 H HA 0.029 4.585 4.556 0.000 0.000 0.317 58 H C 0.516 175.700 175.328 -0.240 0.000 1.031 58 H CA 0.729 56.711 56.048 -0.110 0.000 1.466 58 H CB 0.091 29.780 29.762 -0.123 0.000 1.482 58 H HN 0.590 nan 8.280 nan 0.000 0.561 59 K N 2.450 122.518 120.400 -0.554 0.000 3.035 59 K HA -0.156 4.164 4.320 0.000 0.000 0.262 59 K C -0.382 176.103 176.600 -0.191 0.000 1.024 59 K CA 0.522 56.547 56.287 -0.436 0.000 0.748 59 K CB -1.086 31.137 32.500 -0.460 0.000 1.247 59 K HN 0.419 nan 8.250 nan 0.000 0.482 60 S N -0.287 115.380 115.700 -0.056 0.000 2.687 60 S HA 0.555 5.025 4.470 0.000 0.000 0.283 60 S C -0.252 174.421 174.600 0.122 0.000 1.170 60 S CA -0.732 57.488 58.200 0.033 0.000 1.008 60 S CB 2.272 65.469 63.200 -0.005 0.000 1.026 60 S HN 0.437 nan 8.310 nan 0.000 0.541 61 C N 2.354 121.709 119.300 0.092 0.000 2.607 61 C HA 0.697 5.157 4.460 0.000 0.000 0.350 61 C C -1.528 173.418 174.990 -0.074 0.000 1.101 61 C CA -0.341 58.736 59.018 0.098 0.000 1.282 61 C CB -0.347 27.521 27.740 0.213 0.000 1.825 61 C HN 0.611 nan 8.230 nan 0.000 0.460 62 V N 7.375 127.230 119.914 -0.097 0.000 2.407 62 V HA 0.466 4.586 4.120 0.000 0.000 0.291 62 V C -0.537 175.474 176.094 -0.138 0.000 1.018 62 V CA -0.320 61.847 62.300 -0.221 0.000 0.842 62 V CB 1.507 33.147 31.823 -0.306 0.000 0.996 62 V HN 0.841 nan 8.190 nan 0.000 0.426 63 Q N 6.052 125.758 119.800 -0.156 0.000 2.288 63 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 63 Q C -2.366 173.637 176.000 0.006 0.000 0.932 63 Q CA -1.921 53.853 55.803 -0.047 0.000 0.902 63 Q CB 1.586 30.307 28.738 -0.029 0.000 1.203 63 Q HN 0.443 nan 8.270 nan 0.000 0.415 64 P HA 0.237 nan 4.420 nan 0.000 0.274 64 P C -2.401 174.913 177.300 0.024 0.000 1.231 64 P CA -1.235 61.874 63.100 0.016 0.000 0.790 64 P CB -0.029 31.674 31.700 0.006 0.000 0.951 65 P HA 0.354 nan 4.420 nan 0.000 0.286 65 P C -1.412 175.793 177.300 -0.159 0.000 1.261 65 P CA -0.285 62.756 63.100 -0.099 0.000 0.821 65 P CB 0.703 32.336 31.700 -0.111 0.000 1.013 66 F N 3.176 122.897 119.950 -0.381 0.000 2.467 66 F HA 0.366 4.894 4.527 0.000 0.000 0.336 66 F C -0.420 175.129 175.800 -0.419 0.000 1.123 66 F CA -0.542 57.282 58.000 -0.293 0.000 0.964 66 F CB 1.265 40.210 39.000 -0.092 0.000 1.136 66 F HN 0.291 nan 8.300 nan 0.000 0.447 67 H N 6.163 124.845 119.070 -0.647 0.000 2.511 67 H HA 0.523 5.079 4.556 0.000 0.000 0.328 67 H C -0.370 174.577 175.328 -0.635 0.000 1.044 67 H CA -0.565 55.206 56.048 -0.461 0.000 1.212 67 H CB 1.252 30.866 29.762 -0.246 0.000 1.428 67 H HN 0.911 nan 8.280 nan 0.000 0.483 68 C N 0.777 119.916 119.300 -0.268 0.000 3.318 68 C HA 0.419 4.879 4.460 0.000 0.000 0.329 68 C C 1.337 176.275 174.990 -0.088 0.000 1.449 68 C CA -0.711 58.226 59.018 -0.135 0.000 1.397 68 C CB 2.228 30.002 27.740 0.058 0.000 1.810 68 C HN 0.913 nan 8.230 nan 0.000 0.449 69 E N -0.965 119.165 120.200 -0.117 0.000 2.206 69 E HA 0.233 4.583 4.350 0.000 0.000 0.195 69 E C 0.844 177.100 176.600 -0.572 0.000 0.935 69 E CA 0.821 56.980 56.400 -0.402 0.000 0.875 69 E CB 0.157 29.530 29.700 -0.544 0.000 0.841 69 E HN 0.750 nan 8.360 nan 0.000 0.477 70 F N -1.389 118.604 119.950 0.073 0.000 2.711 70 F HA 0.361 4.888 4.527 0.000 0.000 0.296 70 F C 1.675 177.524 175.800 0.081 0.000 1.096 70 F CA 0.553 58.590 58.000 0.062 0.000 1.280 70 F CB 0.827 39.851 39.000 0.040 0.000 1.060 70 F HN 0.228 nan 8.300 nan 0.000 0.608 71 G N 0.589 109.561 108.800 0.287 0.000 3.548 71 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 71 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 71 G C 1.575 176.647 174.900 0.286 0.000 1.351 71 G CA 0.728 46.007 45.100 0.297 0.000 0.905 71 G HN 0.152 nan 8.290 nan 0.000 0.561 72 K N 1.506 122.025 120.400 0.198 0.000 2.365 72 K HA 0.032 4.352 4.320 0.000 0.000 0.199 72 K C 2.679 179.343 176.600 0.107 0.000 1.045 72 K CA 1.822 58.192 56.287 0.138 0.000 0.962 72 K CB -0.557 31.996 32.500 0.088 0.000 0.759 72 K HN 0.781 nan 8.250 nan 0.000 0.469 73 T N -1.121 113.499 114.554 0.109 0.000 3.085 73 T HA 0.092 4.442 4.350 0.000 0.000 0.263 73 T C 1.139 175.874 174.700 0.058 0.000 1.127 73 T CA 0.151 62.289 62.100 0.064 0.000 1.103 73 T CB -0.153 68.748 68.868 0.055 0.000 0.921 73 T HN -0.019 nan 8.240 nan 0.000 0.510 74 I N 2.203 122.823 120.570 0.083 0.000 2.325 74 I HA 0.345 4.515 4.170 0.000 0.000 0.291 74 I C 0.198 176.270 176.117 -0.076 0.000 1.019 74 I CA -0.608 60.674 61.300 -0.030 0.000 1.302 74 I CB 0.731 38.674 38.000 -0.095 0.000 1.401 74 I HN -0.034 nan 8.210 nan 0.000 0.485 75 R N 7.143 127.588 120.500 -0.091 0.000 2.409 75 R HA 0.654 4.994 4.340 0.000 0.000 0.313 75 R C -1.058 175.189 176.300 -0.090 0.000 0.953 75 R CA -0.665 55.411 56.100 -0.040 0.000 0.849 75 R CB 2.088 32.399 30.300 0.018 0.000 1.171 75 R HN 0.542 nan 8.270 nan 0.000 0.458 76 I N 1.621 122.122 120.570 -0.115 0.000 2.441 76 I HA 0.368 4.538 4.170 0.000 0.000 0.295 76 I C 1.014 177.141 176.117 0.017 0.000 0.994 76 I CA -0.553 60.665 61.300 -0.137 0.000 1.144 76 I CB 2.077 39.882 38.000 -0.325 0.000 1.314 76 I HN 0.663 nan 8.210 nan 0.000 0.445 77 G N 3.987 112.800 108.800 0.022 0.000 2.504 77 G HA2 0.194 4.154 3.960 0.000 0.000 0.257 77 G HA3 0.194 4.154 3.960 0.000 0.000 0.257 77 G C -0.562 174.342 174.900 0.008 0.000 1.451 77 G CA -0.414 44.725 45.100 0.065 0.000 1.059 77 G HN 0.554 nan 8.290 nan 0.000 0.550 78 D N -0.474 119.912 120.400 -0.022 0.000 2.225 78 D HA 0.286 4.926 4.640 0.000 0.000 0.249 78 D C 0.146 176.348 176.300 -0.163 0.000 1.052 78 D CA -0.206 53.714 54.000 -0.134 0.000 0.909 78 D CB 0.623 41.340 40.800 -0.138 0.000 1.186 78 D HN 0.509 nan 8.370 nan 0.000 0.431 79 H N -1.128 117.906 119.070 -0.060 0.000 2.862 79 H HA -0.137 4.419 4.556 0.000 0.000 0.290 79 H C -0.334 175.004 175.328 0.017 0.000 1.211 79 H CA 0.870 56.894 56.048 -0.040 0.000 1.140 79 H CB -1.993 27.706 29.762 -0.105 0.000 1.341 79 H HN 0.237 nan 8.280 nan 0.000 0.392 80 T N 0.763 115.368 114.554 0.083 0.000 2.902 80 T HA 0.514 4.864 4.350 0.000 0.000 0.283 80 T C -0.133 174.662 174.700 0.157 0.000 1.009 80 T CA -0.512 61.653 62.100 0.109 0.000 1.051 80 T CB 1.544 70.428 68.868 0.027 0.000 0.999 80 T HN 0.263 nan 8.240 nan 0.000 0.474 81 F N 3.185 123.147 119.950 0.019 0.000 2.547 81 F HA 0.732 5.259 4.527 0.000 0.000 0.316 81 F C -1.651 174.163 175.800 0.024 0.000 1.121 81 F CA -1.157 56.852 58.000 0.014 0.000 0.911 81 F CB 0.974 39.987 39.000 0.021 0.000 1.179 81 F HN 0.420 nan 8.300 nan 0.000 0.443 82 I N 5.748 125.846 120.570 -0.787 0.000 2.478 82 I HA 0.256 4.426 4.170 0.000 0.000 0.287 82 I C -0.365 175.277 176.117 -0.791 0.000 1.042 82 I CA -0.828 60.144 61.300 -0.548 0.000 1.067 82 I CB 1.601 39.423 38.000 -0.297 0.000 1.233 82 I HN 0.612 nan 8.210 nan 0.000 0.431 86 V N 0.988 120.991 119.914 0.148 0.000 2.614 86 V HA 0.391 4.511 4.120 0.000 0.000 0.291 86 V C 0.694 176.767 176.094 -0.035 0.000 1.049 86 V CA -0.069 62.307 62.300 0.128 0.000 1.038 86 V CB 1.333 33.304 31.823 0.246 0.000 0.980 86 V HN -0.087 nan 8.190 nan 0.000 0.481 90 D N 0.973 121.521 120.400 0.247 0.000 2.894 90 D HA 0.143 4.783 4.640 0.000 0.000 0.273 90 D C 1.280 177.748 176.300 0.281 0.000 1.328 90 D CA 0.012 54.164 54.000 0.253 0.000 0.845 90 D CB 0.978 41.915 40.800 0.228 0.000 1.072 90 D HN 0.547 nan 8.370 nan 0.000 0.484 91 G N 0.215 109.162 108.800 0.244 0.000 2.422 91 G HA2 0.052 4.012 3.960 0.000 0.000 0.218 91 G HA3 0.052 4.012 3.960 0.000 0.000 0.218 91 G C 0.715 175.536 174.900 -0.133 0.000 1.146 91 G CA 0.751 45.841 45.100 -0.017 0.000 0.769 91 G HN 0.606 nan 8.290 nan 0.000 0.547 92 A N -0.193 122.615 122.820 -0.020 0.000 2.299 92 A HA 0.772 5.092 4.320 0.000 0.000 0.332 92 A C -2.663 174.928 177.584 0.011 0.000 1.131 92 A CA -1.574 50.445 52.037 -0.029 0.000 0.844 92 A CB 1.131 20.129 19.000 -0.004 0.000 1.251 92 A HN 0.078 nan 8.150 nan 0.000 0.486 93 P HA 0.286 nan 4.420 nan 0.000 0.269 93 P C -0.980 176.343 177.300 0.039 0.000 1.209 93 P CA 0.472 63.581 63.100 0.015 0.000 0.776 93 P CB 0.326 32.026 31.700 0.001 0.000 0.876 94 I N 2.170 122.759 120.570 0.032 0.000 2.420 94 I HA 0.206 4.376 4.170 0.000 0.000 0.282 94 I C -0.119 175.990 176.117 -0.014 0.000 1.019 94 I CA -0.237 61.080 61.300 0.028 0.000 1.130 94 I CB 1.376 39.374 38.000 -0.003 0.000 1.262 94 I HN 0.125 nan 8.210 nan 0.000 0.454 95 T N 7.283 121.844 114.554 0.011 0.000 2.743 95 T HA 0.600 4.950 4.350 0.000 0.000 0.292 95 T C -0.096 174.606 174.700 0.003 0.000 0.972 95 T CA -0.233 61.865 62.100 -0.003 0.000 0.967 95 T CB 0.836 69.709 68.868 0.007 0.000 0.926 95 T HN 0.273 nan 8.240 nan 0.000 0.459 96 I N 2.564 123.116 120.570 -0.029 0.000 2.436 96 I HA 0.484 4.654 4.170 0.000 0.000 0.289 96 I C 1.087 177.204 176.117 -0.000 0.000 1.010 96 I CA -0.887 60.404 61.300 -0.015 0.000 1.098 96 I CB 1.844 39.797 38.000 -0.078 0.000 1.266 96 I HN 0.705 nan 8.210 nan 0.000 0.434 97 G N 4.421 113.240 108.800 0.031 0.000 2.489 97 G HA2 0.165 4.125 3.960 0.000 0.000 0.271 97 G HA3 0.165 4.125 3.960 0.000 0.000 0.271 97 G C -0.434 174.485 174.900 0.031 0.000 1.427 97 G CA -0.358 44.763 45.100 0.035 0.000 1.057 97 G HN 0.513 nan 8.290 nan 0.000 0.532 98 D N -0.882 119.533 120.400 0.025 0.000 2.264 98 D HA 0.316 4.956 4.640 0.000 0.000 0.249 98 D C 0.169 176.482 176.300 0.023 0.000 1.070 98 D CA 0.092 54.060 54.000 -0.054 0.000 0.912 98 D CB 0.637 41.362 40.800 -0.125 0.000 1.193 98 D HN 0.619 nan 8.370 nan 0.000 0.427 99 H N -1.846 117.309 119.070 0.142 0.000 2.899 99 H HA -0.147 4.409 4.556 0.000 0.000 0.282 99 H C -0.211 175.181 175.328 0.107 0.000 1.198 99 H CA -0.109 56.010 56.048 0.118 0.000 1.140 99 H CB -1.353 28.454 29.762 0.075 0.000 1.317 99 H HN 0.034 nan 8.280 nan 0.000 0.375 100 V N 1.343 121.371 119.914 0.190 0.000 2.607 100 V HA 0.308 4.428 4.120 0.000 0.000 0.289 100 V C 0.671 176.888 176.094 0.204 0.000 1.053 100 V CA -0.202 62.209 62.300 0.185 0.000 0.996 100 V CB 1.471 33.379 31.823 0.142 0.000 0.995 100 V HN 0.191 nan 8.190 nan 0.000 0.476 101 L N 5.794 127.163 121.223 0.243 0.000 2.385 101 L HA 0.638 4.978 4.340 0.000 0.000 0.273 101 L C -0.749 176.341 176.870 0.368 0.000 0.990 101 L CA -0.268 54.749 54.840 0.296 0.000 0.821 101 L CB 1.879 44.042 42.059 0.174 0.000 1.279 101 L HN 0.419 nan 8.230 nan 0.000 0.412 102 I N 1.885 122.640 120.570 0.309 0.000 2.418 102 I HA 0.450 4.620 4.170 0.000 0.000 0.287 102 I C 0.745 177.018 176.117 0.261 0.000 1.008 102 I CA -0.385 61.082 61.300 0.278 0.000 1.104 102 I CB 2.012 40.138 38.000 0.209 0.000 1.264 102 I HN 0.690 nan 8.210 nan 0.000 0.438 103 G N 6.625 115.597 108.800 0.286 0.000 2.606 103 G HA2 0.380 4.340 3.960 0.000 0.000 0.252 103 G HA3 0.380 4.340 3.960 0.000 0.000 0.252 103 G C -2.603 172.403 174.900 0.177 0.000 1.206 103 G CA -0.954 44.299 45.100 0.254 0.000 0.861 103 G HN 0.298 nan 8.290 nan 0.000 0.561 104 P HA 0.109 nan 4.420 nan 0.000 0.269 104 P C 0.279 177.646 177.300 0.112 0.000 1.209 104 P CA 0.244 63.420 63.100 0.127 0.000 0.776 104 P CB 1.121 32.895 31.700 0.124 0.000 0.876 105 S N -1.443 114.322 115.700 0.109 0.000 3.382 105 S HA -0.123 4.347 4.470 0.000 0.000 0.293 105 S C 0.414 175.068 174.600 0.091 0.000 1.262 105 S CA 1.285 59.543 58.200 0.096 0.000 0.969 105 S CB -2.144 61.101 63.200 0.075 0.000 1.136 105 S HN 0.695 nan 8.310 nan 0.000 0.635 106 T N 3.260 117.885 114.554 0.118 0.000 2.907 106 T HA 0.354 4.704 4.350 0.000 0.000 0.298 106 T C 0.164 174.957 174.700 0.155 0.000 1.017 106 T CA -0.203 61.965 62.100 0.114 0.000 1.118 106 T CB 0.678 69.641 68.868 0.159 0.000 0.948 106 T HN 0.182 nan 8.240 nan 0.000 0.531 107 Q N 2.241 122.051 119.800 0.016 0.000 2.333 107 Q HA 0.423 4.763 4.340 0.000 0.000 0.267 107 Q C -1.202 174.678 176.000 -0.199 0.000 1.012 107 Q CA -0.339 55.441 55.803 -0.039 0.000 0.824 107 Q CB 1.942 30.493 28.738 -0.312 0.000 1.290 107 Q HN 0.627 nan 8.270 nan 0.000 0.449 108 F N 2.288 122.150 119.950 -0.146 0.000 2.402 108 F HA 0.327 4.854 4.527 0.000 0.000 0.355 108 F C -0.633 175.234 175.800 0.112 0.000 1.123 108 F CA -0.959 56.985 58.000 -0.093 0.000 1.021 108 F CB 1.074 40.082 39.000 0.014 0.000 1.160 108 F HN 0.373 nan 8.300 nan 0.000 0.451 109 Y N 1.909 122.270 120.300 0.100 0.000 2.593 109 Y HA 0.185 4.735 4.550 0.000 0.000 0.331 109 Y C 1.415 177.353 175.900 0.062 0.000 0.986 109 Y CA -1.841 56.300 58.100 0.068 0.000 1.262 109 Y CB 0.440 38.910 38.460 0.017 0.000 1.098 109 Y HN 0.630 nan 8.280 nan 0.000 0.506 110 T N -1.155 113.540 114.554 0.235 0.000 2.942 110 T HA 0.187 4.537 4.350 0.000 0.000 0.265 110 T C 1.057 175.818 174.700 0.103 0.000 1.062 110 T CA 0.481 62.670 62.100 0.148 0.000 1.139 110 T CB -0.052 68.895 68.868 0.131 0.000 0.883 110 T HN 0.498 nan 8.240 nan 0.000 0.468 111 A N 0.907 123.785 122.820 0.096 0.000 2.407 111 A HA 0.632 4.952 4.320 0.000 0.000 0.248 111 A C 0.367 177.897 177.584 -0.090 0.000 1.082 111 A CA -0.268 51.776 52.037 0.012 0.000 0.785 111 A CB 0.308 19.312 19.000 0.007 0.000 1.020 111 A HN 0.532 nan 8.150 nan 0.000 0.489 112 S N 0.149 115.724 115.700 -0.207 0.000 2.615 112 S HA 0.662 5.132 4.470 0.000 0.000 0.269 112 S C -1.230 173.106 174.600 -0.440 0.000 1.161 112 S CA -0.797 57.233 58.200 -0.284 0.000 0.817 112 S CB 0.875 64.033 63.200 -0.069 0.000 1.131 112 S HN 0.821 nan 8.310 nan 0.000 0.467 113 H N 0.186 119.292 119.070 0.061 0.000 2.864 113 H HA 0.519 5.075 4.556 0.000 0.000 0.354 113 H C -0.245 175.123 175.328 0.066 0.000 1.208 113 H CA -0.610 55.480 56.048 0.070 0.000 1.191 113 H CB 1.351 31.141 29.762 0.047 0.000 1.889 113 H HN 0.563 nan 8.280 nan 0.000 0.574 114 S N 0.246 116.079 115.700 0.221 0.000 2.576 114 S HA 0.018 4.488 4.470 0.000 0.000 0.276 114 S C 1.163 175.833 174.600 0.116 0.000 1.339 114 S CA -0.565 57.715 58.200 0.133 0.000 1.039 114 S CB 0.226 63.487 63.200 0.101 0.000 0.902 114 S HN 0.382 nan 8.310 nan 0.000 0.516 115 L N 2.813 124.089 121.223 0.087 0.000 2.291 115 L HA 0.202 4.542 4.340 0.000 0.000 0.214 115 L C 0.797 177.720 176.870 0.088 0.000 1.120 115 L CA 1.177 56.066 54.840 0.082 0.000 0.799 115 L CB -0.587 41.511 42.059 0.064 0.000 0.925 115 L HN 0.646 nan 8.230 nan 0.000 0.446 116 D N -1.538 118.899 120.400 0.062 0.000 2.325 116 D HA -0.064 4.576 4.640 0.000 0.000 0.251 116 D C 1.141 177.439 176.300 -0.005 0.000 1.196 116 D CA -0.200 53.815 54.000 0.024 0.000 0.866 116 D CB 0.756 41.534 40.800 -0.037 0.000 1.101 116 D HN 0.324 nan 8.370 nan 0.000 0.476 117 Y N 3.630 123.939 120.300 0.015 0.000 2.352 117 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 117 Y C 1.765 177.667 175.900 0.004 0.000 1.136 117 Y CA 0.772 58.877 58.100 0.007 0.000 1.227 117 Y CB -0.231 38.231 38.460 0.003 0.000 0.991 117 Y HN 0.254 nan 8.280 nan 0.000 0.545 118 R N 0.514 120.393 120.500 -1.036 0.000 2.241 118 R HA -0.001 4.339 4.340 0.000 0.000 0.224 118 R C 1.162 177.293 176.300 -0.282 0.000 1.101 118 R CA 0.987 56.657 56.100 -0.717 0.000 0.995 118 R CB -0.126 29.786 30.300 -0.646 0.000 0.870 118 R HN 0.322 nan 8.270 nan 0.000 0.463 119 R N 0.064 120.452 120.500 -0.188 0.000 2.507 119 R HA 0.181 4.521 4.340 0.000 0.000 0.298 119 R C 0.847 177.123 176.300 -0.041 0.000 0.999 119 R CA 0.093 56.138 56.100 -0.091 0.000 1.082 119 R CB 0.616 30.892 30.300 -0.041 0.000 1.246 119 R HN 0.186 nan 8.270 nan 0.000 0.553 120 R N -0.342 120.143 120.500 -0.026 0.000 2.487 120 R HA 0.180 4.520 4.340 0.000 0.000 0.272 120 R C 1.361 177.692 176.300 0.053 0.000 0.928 120 R CA -0.101 56.001 56.100 0.003 0.000 1.077 120 R CB 0.608 30.905 30.300 -0.005 0.000 1.265 120 R HN 0.156 nan 8.270 nan 0.000 0.537 121 Q N 0.452 120.269 119.800 0.028 0.000 2.291 121 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 121 Q C 1.323 177.306 176.000 -0.029 0.000 0.976 121 Q CA 1.410 57.237 55.803 0.040 0.000 0.875 121 Q CB 0.209 28.954 28.738 0.011 0.000 0.927 121 Q HN 0.204 nan 8.270 nan 0.000 0.450 122 A N -0.884 121.896 122.820 -0.066 0.000 2.415 122 A HA 0.041 4.361 4.320 0.000 0.000 0.248 122 A C -0.633 176.920 177.584 -0.053 0.000 1.299 122 A CA -0.449 51.491 52.037 -0.161 0.000 0.899 122 A CB -0.227 18.671 19.000 -0.170 0.000 0.997 122 A HN 0.505 nan 8.150 nan 0.000 0.506 123 W N -0.199 121.021 121.300 -0.133 0.000 4.141 123 W HA -0.184 4.476 4.660 0.000 0.000 0.336 123 W C -0.245 176.216 176.519 -0.097 0.000 1.258 123 W CA 0.432 57.692 57.345 -0.141 0.000 0.747 123 W CB -2.527 26.881 29.460 -0.087 0.000 2.338 123 W HN 0.544 nan 8.180 nan 0.000 1.410 124 E N -0.106 120.131 120.200 0.062 0.000 2.502 124 E HA 0.274 4.624 4.350 0.000 0.000 0.261 124 E C 0.796 177.552 176.600 0.260 0.000 0.974 124 E CA 1.067 57.445 56.400 -0.037 0.000 0.936 124 E CB 0.313 29.847 29.700 -0.277 0.000 0.926 124 E HN -0.018 nan 8.360 nan 0.000 0.459 125 T N 3.271 117.951 114.554 0.209 0.000 2.921 125 T HA 0.457 4.807 4.350 0.000 0.000 0.297 125 T C -0.770 174.112 174.700 0.304 0.000 1.013 125 T CA -0.700 61.553 62.100 0.255 0.000 0.990 125 T CB 0.827 69.849 68.868 0.257 0.000 1.023 125 T HN 0.168 nan 8.240 nan 0.000 0.447 126 I N 2.242 122.915 120.570 0.171 0.000 2.406 126 I HA 0.444 4.614 4.170 0.000 0.000 0.290 126 I C -0.223 175.952 176.117 0.096 0.000 0.999 126 I CA -0.893 60.475 61.300 0.113 0.000 1.124 126 I CB 1.216 39.211 38.000 -0.008 0.000 1.289 126 I HN 0.733 nan 8.210 nan 0.000 0.441 127 C N 6.269 125.634 119.300 0.109 0.000 2.351 127 C HA 0.590 5.050 4.460 0.000 0.000 0.326 127 C C 0.209 175.217 174.990 0.030 0.000 1.272 127 C CA -0.939 58.118 59.018 0.066 0.000 1.650 127 C CB 1.089 28.856 27.740 0.045 0.000 2.257 127 C HN 0.631 nan 8.230 nan 0.000 0.505 128 K N 3.366 123.787 120.400 0.035 0.000 2.427 128 K HA 0.475 4.795 4.320 0.000 0.000 0.252 128 K C -2.793 173.831 176.600 0.039 0.000 0.931 128 K CA -1.370 54.932 56.287 0.026 0.000 0.793 128 K CB 2.248 34.760 32.500 0.021 0.000 1.211 128 K HN 0.384 nan 8.250 nan 0.000 0.426 129 P HA 0.083 nan 4.420 nan 0.000 0.267 129 P C -0.581 176.756 177.300 0.061 0.000 1.200 129 P CA 0.181 63.307 63.100 0.043 0.000 0.772 129 P CB 0.672 32.387 31.700 0.025 0.000 0.855 130 I N 2.235 122.861 120.570 0.093 0.000 2.406 130 I HA 0.284 4.454 4.170 0.000 0.000 0.290 130 I C -0.204 175.985 176.117 0.119 0.000 0.999 130 I CA -1.004 60.369 61.300 0.122 0.000 1.124 130 I CB 2.051 40.187 38.000 0.227 0.000 1.289 130 I HN -0.005 nan 8.210 nan 0.000 0.441 131 V N 7.075 127.046 119.914 0.094 0.000 2.495 131 V HA 0.449 4.569 4.120 0.000 0.000 0.298 131 V C -0.239 175.916 176.094 0.102 0.000 1.031 131 V CA -0.619 61.731 62.300 0.083 0.000 0.871 131 V CB 2.138 33.991 31.823 0.050 0.000 0.988 131 V HN 0.380 nan 8.190 nan 0.000 0.432 132 I N 4.003 124.642 120.570 0.116 0.000 2.354 132 I HA 0.457 4.627 4.170 0.000 0.000 0.286 132 I C 0.526 176.695 176.117 0.088 0.000 1.007 132 I CA -0.461 60.913 61.300 0.122 0.000 1.167 132 I CB 1.232 39.340 38.000 0.180 0.000 1.320 132 I HN 0.683 nan 8.210 nan 0.000 0.458 133 E N 3.839 124.086 120.200 0.077 0.000 2.376 133 E HA 0.129 4.479 4.350 0.000 0.000 0.254 133 E C -0.477 176.175 176.600 0.086 0.000 1.213 133 E CA -0.683 55.758 56.400 0.068 0.000 0.945 133 E CB 0.923 30.657 29.700 0.057 0.000 1.057 133 E HN 0.405 nan 8.360 nan 0.000 0.479 134 D N 1.429 121.881 120.400 0.086 0.000 2.423 134 D HA -0.047 4.593 4.640 0.000 0.000 0.238 134 D C -0.069 176.312 176.300 0.135 0.000 1.142 134 D CA 0.703 54.773 54.000 0.117 0.000 0.884 134 D CB 0.381 41.256 40.800 0.126 0.000 1.199 134 D HN 0.416 nan 8.370 nan 0.000 0.438 135 D N -0.640 119.867 120.400 0.177 0.000 3.041 135 D HA -0.159 4.481 4.640 0.000 0.000 0.220 135 D C -0.274 176.122 176.300 0.160 0.000 1.157 135 D CA 0.368 54.466 54.000 0.163 0.000 0.876 135 D CB -1.031 39.834 40.800 0.108 0.000 1.107 135 D HN 0.089 nan 8.370 nan 0.000 0.422 136 V N 0.375 120.391 119.914 0.171 0.000 2.775 136 V HA 0.257 4.377 4.120 0.000 0.000 0.299 136 V C 0.371 176.640 176.094 0.292 0.000 1.062 136 V CA -0.193 62.222 62.300 0.192 0.000 1.063 136 V CB 1.387 33.304 31.823 0.157 0.000 0.994 136 V HN 0.226 nan 8.190 nan 0.000 0.483 137 W N 6.513 127.854 121.300 0.069 0.000 2.411 137 W HA 0.659 5.319 4.660 -0.000 0.000 0.317 137 W C -1.054 175.504 176.519 0.065 0.000 1.030 137 W CA -1.803 55.587 57.345 0.075 0.000 1.239 137 W CB 0.825 30.320 29.460 0.058 0.000 1.304 137 W HN 0.370 nan 8.180 nan 0.000 0.437 138 I N 6.709 127.477 120.570 0.329 0.000 2.378 138 I HA 0.416 4.586 4.170 0.000 0.000 0.291 138 I C 1.202 177.349 176.117 0.051 0.000 0.992 138 I CA -0.917 60.415 61.300 0.053 0.000 1.154 138 I CB 1.121 39.185 38.000 0.107 0.000 1.315 138 I HN 0.576 nan 8.210 nan 0.000 0.448 139 G N 3.867 112.553 108.800 -0.189 0.000 2.684 139 G HA2 0.396 4.356 3.960 0.000 0.000 0.255 139 G HA3 0.396 4.356 3.960 0.000 0.000 0.255 139 G C 0.323 175.248 174.900 0.043 0.000 1.219 139 G CA -0.334 44.718 45.100 -0.081 0.000 0.901 139 G HN 0.754 nan 8.290 nan 0.000 0.548 140 G N -1.556 107.294 108.800 0.083 0.000 2.527 140 G HA2 0.330 4.290 3.960 0.000 0.000 0.248 140 G HA3 0.330 4.290 3.960 0.000 0.000 0.248 140 G C 0.512 175.431 174.900 0.032 0.000 1.231 140 G CA 0.398 45.548 45.100 0.084 0.000 0.838 140 G HN 1.079 nan 8.290 nan 0.000 0.570 141 N N -1.593 117.127 118.700 0.033 0.000 2.782 141 N HA -0.204 4.536 4.740 0.000 0.000 0.251 141 N C -0.068 175.422 175.510 -0.033 0.000 1.101 141 N CA 0.846 53.901 53.050 0.008 0.000 0.764 141 N CB -1.003 37.491 38.487 0.011 0.000 1.122 141 N HN 0.387 nan 8.380 nan 0.000 0.561 142 V N 0.623 120.503 119.914 -0.056 0.000 2.509 142 V HA 0.407 4.527 4.120 0.000 0.000 0.284 142 V C 0.642 176.616 176.094 -0.201 0.000 1.047 142 V CA -0.632 61.595 62.300 -0.122 0.000 0.952 142 V CB 1.756 33.498 31.823 -0.136 0.000 0.988 142 V HN -0.002 nan 8.190 nan 0.000 0.469 143 V N 6.659 126.427 119.914 -0.244 0.000 2.394 143 V HA 0.460 4.580 4.120 0.000 0.000 0.282 143 V C -0.100 175.737 176.094 -0.428 0.000 1.031 143 V CA -0.274 61.786 62.300 -0.400 0.000 0.881 143 V CB 1.436 33.072 31.823 -0.313 0.000 0.982 143 V HN 0.645 nan 8.190 nan 0.000 0.451 144 I N 5.179 125.391 120.570 -0.596 0.000 2.382 144 I HA 0.381 4.551 4.170 0.000 0.000 0.286 144 I C 0.191 176.085 176.117 -0.372 0.000 1.002 144 I CA -0.189 60.807 61.300 -0.506 0.000 1.135 144 I CB 1.484 39.012 38.000 -0.788 0.000 1.288 144 I HN 0.623 nan 8.210 nan 0.000 0.448 145 N N 4.271 122.855 118.700 -0.193 0.000 2.405 145 N HA 0.254 4.994 4.740 0.000 0.000 0.269 145 N C -0.524 174.981 175.510 -0.008 0.000 1.249 145 N CA -0.760 52.261 53.050 -0.049 0.000 0.974 145 N CB 0.442 38.930 38.487 0.002 0.000 1.204 145 N HN 0.553 nan 8.380 nan 0.000 0.565 146 Q N -0.497 119.329 119.800 0.043 0.000 2.392 146 Q HA 0.273 4.613 4.340 0.000 0.000 0.262 146 Q C 0.504 176.519 176.000 0.026 0.000 1.003 146 Q CA -0.105 55.727 55.803 0.049 0.000 0.888 146 Q CB 0.452 29.222 28.738 0.053 0.000 1.260 146 Q HN 0.776 nan 8.270 nan 0.000 0.435 147 G N 0.735 109.553 108.800 0.031 0.000 2.160 147 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 147 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 147 G C -0.204 174.703 174.900 0.013 0.000 1.008 147 G CA 0.085 45.198 45.100 0.020 0.000 0.724 147 G HN 0.536 nan 8.290 nan 0.000 0.514 148 V N 0.821 120.741 119.914 0.010 0.000 2.427 148 V HA 0.656 4.776 4.120 0.000 0.000 0.286 148 V C 0.609 176.708 176.094 0.009 0.000 1.034 148 V CA -0.054 62.243 62.300 -0.005 0.000 0.893 148 V CB 1.812 33.612 31.823 -0.037 0.000 0.982 148 V HN 0.291 nan 8.190 nan 0.000 0.452 149 T N 6.077 120.635 114.554 0.008 0.000 2.824 149 T HA 0.565 4.915 4.350 0.000 0.000 0.280 149 T C -0.268 174.439 174.700 0.011 0.000 0.995 149 T CA -0.292 61.819 62.100 0.018 0.000 1.009 149 T CB 0.981 69.861 68.868 0.020 0.000 0.955 149 T HN 0.309 nan 8.240 nan 0.000 0.452 150 I N 3.115 123.699 120.570 0.023 0.000 2.312 150 I HA 0.334 4.504 4.170 0.000 0.000 0.290 150 I C 1.214 177.351 176.117 0.034 0.000 1.008 150 I CA -0.494 60.818 61.300 0.020 0.000 1.226 150 I CB 0.876 38.891 38.000 0.025 0.000 1.371 150 I HN 0.698 nan 8.210 nan 0.000 0.468 151 G N 4.551 113.366 108.800 0.026 0.000 2.594 151 G HA2 0.398 4.358 3.960 0.000 0.000 0.243 151 G HA3 0.398 4.358 3.960 0.000 0.000 0.243 151 G C 0.246 175.172 174.900 0.044 0.000 1.229 151 G CA -0.365 44.753 45.100 0.031 0.000 0.843 151 G HN 0.798 nan 8.290 nan 0.000 0.578 152 A N 0.823 123.671 122.820 0.047 0.000 2.498 152 A HA 0.462 4.782 4.320 0.000 0.000 0.239 152 A C 1.259 178.880 177.584 0.061 0.000 1.068 152 A CA 0.336 52.409 52.037 0.060 0.000 0.766 152 A CB -0.123 18.911 19.000 0.056 0.000 1.003 152 A HN 1.113 nan 8.150 nan 0.000 0.497 153 R N 0.102 120.650 120.500 0.079 0.000 3.770 153 R HA -0.136 4.204 4.340 0.000 0.000 0.305 153 R C 0.101 176.448 176.300 0.079 0.000 1.184 153 R CA 0.873 57.020 56.100 0.079 0.000 0.823 153 R CB -2.605 27.729 30.300 0.056 0.000 1.285 153 R HN 0.630 nan 8.270 nan 0.000 0.499 154 S N -0.597 115.150 115.700 0.078 0.000 2.745 154 S HA 0.760 5.230 4.470 0.000 0.000 0.292 154 S C 0.051 174.697 174.600 0.076 0.000 1.133 154 S CA -0.691 57.545 58.200 0.059 0.000 0.998 154 S CB 2.516 65.734 63.200 0.030 0.000 1.087 154 S HN 0.068 nan 8.310 nan 0.000 0.551 155 V N 1.374 121.295 119.914 0.012 0.000 2.808 155 V HA 0.493 4.613 4.120 0.000 0.000 0.308 155 V C -1.116 174.879 176.094 -0.165 0.000 1.099 155 V CA -0.660 61.598 62.300 -0.071 0.000 0.920 155 V CB 1.963 33.732 31.823 -0.090 0.000 1.014 155 V HN 0.635 nan 8.190 nan 0.000 0.425 156 V N 3.322 123.089 119.914 -0.246 0.000 2.409 156 V HA 0.770 4.890 4.120 0.000 0.000 0.291 156 V C 0.547 176.457 176.094 -0.307 0.000 1.020 156 V CA -0.563 61.606 62.300 -0.218 0.000 0.848 156 V CB 1.667 33.392 31.823 -0.163 0.000 0.990 156 V HN 1.054 nan 8.190 nan 0.000 0.430 157 A N 3.880 126.548 122.820 -0.252 0.000 2.366 157 A HA 0.754 5.074 4.320 0.000 0.000 0.249 157 A C 0.897 178.366 177.584 -0.192 0.000 1.084 157 A CA 0.307 52.190 52.037 -0.258 0.000 0.794 157 A CB 0.295 19.189 19.000 -0.176 0.000 1.034 157 A HN 1.557 nan 8.150 nan 0.000 0.491 158 A N 0.840 123.564 122.820 -0.160 0.000 2.583 158 A HA 0.281 4.601 4.320 0.000 0.000 0.231 158 A C 1.076 178.617 177.584 -0.072 0.000 1.065 158 A CA 0.982 52.966 52.037 -0.089 0.000 0.760 158 A CB -0.562 18.410 19.000 -0.046 0.000 1.001 158 A HN 2.006 nan 8.150 nan 0.000 0.509 159 N N -0.934 117.734 118.700 -0.054 0.000 2.713 159 N HA -0.168 4.572 4.740 0.000 0.000 0.251 159 N C 0.031 175.506 175.510 -0.059 0.000 1.117 159 N CA 1.333 54.356 53.050 -0.045 0.000 0.770 159 N CB -1.387 37.083 38.487 -0.028 0.000 1.137 159 N HN 0.806 nan 8.380 nan 0.000 0.566 160 S N -1.069 114.582 115.700 -0.082 0.000 2.610 160 S HA 0.626 5.096 4.470 0.000 0.000 0.273 160 S C -0.236 174.302 174.600 -0.103 0.000 1.274 160 S CA -0.445 57.701 58.200 -0.090 0.000 1.023 160 S CB 1.174 64.309 63.200 -0.109 0.000 0.962 160 S HN 0.123 nan 8.310 nan 0.000 0.523 161 V N 4.706 124.566 119.914 -0.092 0.000 2.407 161 V HA 0.394 4.514 4.120 0.000 0.000 0.291 161 V C -0.602 175.431 176.094 -0.100 0.000 1.018 161 V CA -0.687 61.551 62.300 -0.103 0.000 0.842 161 V CB 1.571 33.355 31.823 -0.066 0.000 0.996 161 V HN 0.687 nan 8.190 nan 0.000 0.426 162 V N 5.195 125.029 119.914 -0.133 0.000 2.383 162 V HA 0.406 4.526 4.120 0.000 0.000 0.275 162 V C 0.578 176.616 176.094 -0.094 0.000 1.036 162 V CA -0.356 61.876 62.300 -0.113 0.000 0.889 162 V CB 1.392 33.133 31.823 -0.136 0.000 0.985 162 V HN 0.857 nan 8.190 nan 0.000 0.459 163 N N 2.602 121.266 118.700 -0.060 0.000 2.407 163 N HA 0.138 4.878 4.740 0.000 0.000 0.182 163 N C 0.327 175.819 175.510 -0.029 0.000 1.079 163 N CA 0.260 53.288 53.050 -0.037 0.000 0.882 163 N CB 0.677 39.151 38.487 -0.022 0.000 1.106 163 N HN 0.717 nan 8.380 nan 0.000 0.461 164 Q N -0.088 119.693 119.800 -0.032 0.000 2.458 164 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 164 Q C -1.285 174.700 176.000 -0.026 0.000 1.106 164 Q CA -0.831 54.959 55.803 -0.022 0.000 0.814 164 Q CB 1.610 30.337 28.738 -0.017 0.000 1.425 164 Q HN -0.037 nan 8.270 nan 0.000 0.437 165 D N 0.410 120.800 120.400 -0.016 0.000 2.478 165 D HA 0.091 4.731 4.640 0.000 0.000 0.234 165 D C -0.928 175.363 176.300 -0.016 0.000 1.154 165 D CA 0.457 54.449 54.000 -0.013 0.000 0.874 165 D CB 0.727 41.524 40.800 -0.005 0.000 1.198 165 D HN 0.070 nan 8.370 nan 0.000 0.455 166 V N 4.105 124.011 119.914 -0.014 0.000 2.487 166 V HA 0.284 4.404 4.120 0.000 0.000 0.298 166 V C -2.085 174.007 176.094 -0.004 0.000 1.028 166 V CA -1.650 60.641 62.300 -0.015 0.000 0.860 166 V CB 2.001 33.809 31.823 -0.024 0.000 0.991 166 V HN 0.440 nan 8.190 nan 0.000 0.427 167 P HA 0.221 nan 4.420 nan 0.000 0.270 167 P C -2.660 174.645 177.300 0.009 0.000 1.223 167 P CA -1.148 61.953 63.100 0.003 0.000 0.785 167 P CB -0.138 31.563 31.700 0.001 0.000 0.923 168 P HA -0.035 nan 4.420 nan 0.000 0.268 168 P C -0.392 176.919 177.300 0.019 0.000 1.208 168 P CA 0.641 63.754 63.100 0.021 0.000 0.777 168 P CB 0.035 31.748 31.700 0.021 0.000 0.875 169 D N -0.824 119.591 120.400 0.026 0.000 2.705 169 D HA -0.115 4.525 4.640 0.000 0.000 0.240 169 D C -0.682 175.628 176.300 0.018 0.000 1.137 169 D CA 1.229 55.244 54.000 0.025 0.000 0.677 169 D CB -1.609 39.204 40.800 0.021 0.000 1.049 169 D HN 0.344 nan 8.370 nan 0.000 0.427 170 T N 0.341 114.904 114.554 0.015 0.000 2.923 170 T HA 0.508 4.858 4.350 0.000 0.000 0.311 170 T C -0.695 174.001 174.700 -0.007 0.000 1.183 170 T CA -0.743 61.358 62.100 0.002 0.000 1.020 170 T CB 2.437 71.302 68.868 -0.004 0.000 1.165 170 T HN 0.137 nan 8.240 nan 0.000 0.482 171 L N 4.462 125.673 121.223 -0.020 0.000 2.313 171 L HA 0.864 5.204 4.340 0.000 0.000 0.283 171 L C -0.537 176.300 176.870 -0.055 0.000 1.013 171 L CA -0.523 54.289 54.840 -0.046 0.000 0.816 171 L CB 0.980 43.012 42.059 -0.045 0.000 1.236 171 L HN 0.596 nan 8.230 nan 0.000 0.419 172 V N 1.588 121.457 119.914 -0.075 0.000 3.158 172 V HA 1.127 5.247 4.120 0.000 0.000 0.315 172 V C -0.056 175.984 176.094 -0.090 0.000 1.148 172 V CA -0.152 62.106 62.300 -0.070 0.000 1.042 172 V CB 1.300 33.085 31.823 -0.063 0.000 1.101 172 V HN 1.133 nan 8.190 nan 0.000 0.448 173 G N -1.533 107.220 108.800 -0.078 0.000 2.473 173 G HA2 0.778 4.738 3.960 0.000 0.000 0.298 173 G HA3 0.778 4.738 3.960 0.000 0.000 0.298 173 G C -0.306 174.555 174.900 -0.065 0.000 1.575 173 G CA 0.366 45.416 45.100 -0.083 0.000 0.846 173 G HN 2.500 nan 8.290 nan 0.000 0.585 174 G N -0.911 107.850 108.800 -0.064 0.000 2.525 174 G HA2 0.432 4.392 3.960 0.000 0.000 0.685 174 G HA3 0.432 4.392 3.960 0.000 0.000 0.685 174 G C -0.481 174.390 174.900 -0.049 0.000 1.290 174 G CA 0.038 45.108 45.100 -0.050 0.000 0.915 174 G HN 1.534 nan 8.290 nan 0.000 0.548 175 T N 3.122 117.654 114.554 -0.037 0.000 2.991 175 T HA 0.625 4.975 4.350 0.000 0.000 0.347 175 T C -1.632 173.053 174.700 -0.023 0.000 1.122 175 T CA -0.391 61.689 62.100 -0.032 0.000 1.062 175 T CB 1.499 70.352 68.868 -0.026 0.000 1.043 175 T HN 0.773 nan 8.240 nan 0.000 0.491 176 P HA 0.579 nan 4.420 nan 0.000 0.276 176 P C -0.408 176.869 177.300 -0.039 0.000 1.244 176 P CA -0.692 62.388 63.100 -0.033 0.000 0.801 176 P CB 0.676 32.360 31.700 -0.026 0.000 1.006 177 A N 2.536 125.326 122.820 -0.051 0.000 2.566 177 A HA 0.204 4.524 4.320 0.000 0.000 0.245 177 A C 0.783 178.342 177.584 -0.042 0.000 1.056 177 A CA 0.001 52.006 52.037 -0.054 0.000 0.757 177 A CB -0.483 18.476 19.000 -0.068 0.000 0.979 177 A HN 0.668 nan 8.150 nan 0.000 0.508 178 R N 2.718 123.195 120.500 -0.039 0.000 2.778 178 R HA 0.716 5.056 4.340 0.000 0.000 0.277 178 R C -0.859 175.421 176.300 -0.033 0.000 0.977 178 R CA -0.939 55.142 56.100 -0.031 0.000 0.950 178 R CB 0.988 31.272 30.300 -0.026 0.000 1.165 178 R HN 0.494 nan 8.270 nan 0.000 0.474 179 I N 3.118 123.672 120.570 -0.027 0.000 2.710 179 I HA -0.125 4.045 4.170 0.000 0.000 0.286 179 I C 0.837 176.939 176.117 -0.026 0.000 1.181 179 I CA 0.282 61.566 61.300 -0.026 0.000 1.430 179 I CB 0.531 38.520 38.000 -0.019 0.000 1.367 179 I HN 0.659 nan 8.210 nan 0.000 0.577 180 L N 5.322 126.528 121.223 -0.029 0.000 2.547 180 L HA 0.331 4.671 4.340 0.000 0.000 0.218 180 L C 0.780 177.639 176.870 -0.019 0.000 1.048 180 L CA 0.111 54.936 54.840 -0.026 0.000 0.859 180 L CB 0.168 42.206 42.059 -0.035 0.000 1.128 180 L HN 0.555 nan 8.230 nan 0.000 0.483 181 R N -0.231 120.258 120.500 -0.018 0.000 2.604 181 R HA 0.286 4.626 4.340 0.000 0.000 0.261 181 R C -1.210 175.086 176.300 -0.006 0.000 1.080 181 R CA -0.287 55.806 56.100 -0.010 0.000 0.917 181 R CB 2.076 32.371 30.300 -0.008 0.000 1.252 181 R HN -0.055 nan 8.270 nan 0.000 0.456 182 S N 2.797 118.496 115.700 -0.001 0.000 2.580 182 S HA 0.310 4.780 4.470 0.000 0.000 0.274 182 S C 0.644 175.249 174.600 0.008 0.000 1.329 182 S CA -0.439 57.763 58.200 0.003 0.000 1.036 182 S CB 0.716 63.918 63.200 0.003 0.000 0.919 182 S HN 0.582 nan 8.310 nan 0.000 0.515 183 L N 3.173 124.404 121.223 0.013 0.000 2.766 183 L HA 0.262 4.602 4.340 0.000 0.000 0.242 183 L C 0.915 177.797 176.870 0.020 0.000 1.136 183 L CA -0.263 54.590 54.840 0.021 0.000 0.933 183 L CB -0.015 42.063 42.059 0.031 0.000 1.241 183 L HN 0.609 nan 8.230 nan 0.000 0.522 184 K N 0.000 120.409 120.400 0.015 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.295 56.287 0.013 0.000 0.838 184 K CB 0.000 32.506 32.500 0.011 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543