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 3ofy_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 R N 0.191 120.701 120.500 0.017 0.000 2.119 2 R HA 0.351 4.691 4.340 0.000 0.000 0.222 2 R C 1.413 177.725 176.300 0.020 0.000 1.088 2 R CA 1.598 57.711 56.100 0.022 0.000 0.984 2 R CB -0.432 29.883 30.300 0.025 0.000 0.884 2 R HN 0.833 nan 8.270 nan 0.000 0.447 3 I N -2.856 117.724 120.570 0.015 0.000 4.407 3 I HA -0.462 3.708 4.170 0.000 0.000 0.066 3 I C 0.652 176.781 176.117 0.019 0.000 0.591 3 I CA 1.656 62.964 61.300 0.013 0.000 1.050 3 I CB -0.978 37.028 38.000 0.009 0.000 0.939 3 I HN 0.308 nan 8.210 nan 0.000 0.169 4 A N 0.009 122.845 122.820 0.026 0.000 2.354 4 A HA 0.491 4.811 4.320 0.000 0.000 0.222 4 A C 0.420 178.032 177.584 0.046 0.000 2.884 4 A CA 0.465 52.521 52.037 0.033 0.000 1.651 4 A CB -0.974 18.046 19.000 0.033 0.000 0.182 4 A HN 1.212 nan 8.150 nan 0.000 0.614 5 G N 0.727 109.558 108.800 0.050 0.000 5.077 5 G HA2 0.564 4.524 3.960 0.000 0.000 0.230 5 G HA3 0.564 4.524 3.960 0.000 0.000 0.230 5 G C 0.531 175.487 174.900 0.093 0.000 0.924 5 G CA 0.459 45.606 45.100 0.079 0.000 0.770 5 G HN 1.717 nan 8.290 nan 0.000 0.512 6 I N -2.283 118.329 120.570 0.071 0.000 6.170 6 I HA -0.256 3.914 4.170 0.000 0.000 0.126 6 I C -1.249 174.910 176.117 0.070 0.000 1.661 6 I CA -0.171 61.168 61.300 0.065 0.000 2.441 6 I CB -2.643 35.398 38.000 0.068 0.000 3.131 6 I HN 0.140 nan 8.210 nan 0.000 0.276 7 N N 1.309 120.043 118.700 0.057 0.000 2.249 7 N HA 0.760 5.500 4.740 0.000 0.000 0.296 7 N C -0.144 175.385 175.510 0.032 0.000 1.051 7 N CA -0.676 52.403 53.050 0.048 0.000 0.815 7 N CB 1.898 40.412 38.487 0.044 0.000 1.487 7 N HN 0.367 nan 8.380 nan 0.000 0.475 8 I N 1.391 121.979 120.570 0.030 0.000 2.979 8 I HA 0.244 4.414 4.170 0.000 0.000 0.337 8 I C -1.908 174.223 176.117 0.024 0.000 1.453 8 I CA -0.995 60.319 61.300 0.023 0.000 0.891 8 I CB 0.348 38.361 38.000 0.021 0.000 1.887 8 I HN 0.284 nan 8.210 nan 0.000 0.546 9 P HA 0.540 nan 4.420 nan 0.000 0.306 9 P C -0.890 176.430 177.300 0.033 0.000 1.309 9 P CA -0.128 62.990 63.100 0.030 0.000 0.759 9 P CB 1.682 33.402 31.700 0.033 0.000 1.314 10 D N -3.026 117.404 120.400 0.050 0.000 2.687 10 D HA 0.233 4.873 4.640 0.000 0.000 0.264 10 D C -0.598 175.776 176.300 0.124 0.000 1.091 10 D CA -0.171 53.868 54.000 0.066 0.000 1.123 10 D CB 0.180 41.019 40.800 0.064 0.000 1.407 10 D HN 0.691 nan 8.370 nan 0.000 0.591 11 H N 0.450 119.518 119.070 -0.003 0.000 2.939 11 H HA -0.182 4.374 4.556 -0.000 0.000 0.292 11 H C -1.217 174.115 175.328 0.007 0.000 0.839 11 H CA 0.738 56.786 56.048 -0.000 0.000 0.924 11 H CB -0.499 29.266 29.762 0.005 0.000 1.553 11 H HN -0.002 nan 8.280 nan 0.000 0.312 12 K N 4.050 124.322 120.400 -0.213 0.000 2.589 12 K HA 0.111 4.431 4.320 0.000 0.000 0.253 12 K C -0.694 175.822 176.600 -0.140 0.000 0.974 12 K CA -0.782 55.430 56.287 -0.124 0.000 0.835 12 K CB 1.146 33.628 32.500 -0.030 0.000 1.272 12 K HN 0.660 nan 8.250 nan 0.000 0.444 13 H N 0.981 119.942 119.070 -0.181 0.000 2.895 13 H HA 0.067 4.623 4.556 0.000 0.000 0.371 13 H C 1.571 176.848 175.328 -0.086 0.000 1.219 13 H CA 1.514 57.481 56.048 -0.134 0.000 1.431 13 H CB 1.092 30.797 29.762 -0.095 0.000 1.414 13 H HN 0.798 nan 8.280 nan 0.000 0.617 14 A N 2.373 125.203 122.820 0.016 0.000 1.941 14 A HA -0.306 4.014 4.320 0.000 0.000 0.220 14 A C 2.347 179.967 177.584 0.060 0.000 1.407 14 A CA 2.850 54.913 52.037 0.043 0.000 0.766 14 A CB -1.308 17.749 19.000 0.095 0.000 0.838 14 A HN 0.527 nan 8.150 nan 0.000 0.482 15 V N -0.511 119.457 119.914 0.090 0.000 2.871 15 V HA -0.126 3.994 4.120 0.000 0.000 0.256 15 V C 2.151 178.257 176.094 0.020 0.000 1.082 15 V CA 1.441 63.760 62.300 0.032 0.000 1.105 15 V CB -0.752 31.079 31.823 0.014 0.000 0.713 15 V HN 0.506 nan 8.190 nan 0.000 0.473 16 I N 1.118 121.717 120.570 0.047 0.000 2.953 16 I HA -0.161 4.009 4.170 0.000 0.000 0.271 16 I C 2.165 178.288 176.117 0.011 0.000 1.286 16 I CA 1.452 62.768 61.300 0.026 0.000 1.449 16 I CB -0.951 37.084 38.000 0.058 0.000 1.086 16 I HN 0.254 nan 8.210 nan 0.000 0.483 17 A N -0.030 122.792 122.820 0.005 0.000 1.919 17 A HA 0.154 4.474 4.320 0.000 0.000 0.211 17 A C 1.760 179.324 177.584 -0.032 0.000 1.310 17 A CA 0.332 52.360 52.037 -0.015 0.000 0.651 17 A CB -0.732 18.256 19.000 -0.020 0.000 0.996 17 A HN 0.239 nan 8.150 nan 0.000 0.479 18 L N 1.828 123.034 121.223 -0.029 0.000 2.633 18 L HA -0.034 4.306 4.340 0.000 0.000 0.235 18 L C 2.348 179.187 176.870 -0.052 0.000 1.163 18 L CA 1.693 56.510 54.840 -0.038 0.000 0.859 18 L CB -1.174 40.870 42.059 -0.025 0.000 0.973 18 L HN 0.655 nan 8.230 nan 0.000 0.451 19 T N -5.696 108.828 114.554 -0.051 0.000 2.735 19 T HA -0.091 4.259 4.350 0.000 0.000 0.256 19 T C 1.905 176.553 174.700 -0.087 0.000 1.042 19 T CA 1.086 63.154 62.100 -0.054 0.000 1.147 19 T CB -0.598 68.246 68.868 -0.039 0.000 0.865 19 T HN 0.168 nan 8.240 nan 0.000 0.421 20 S N 1.341 116.977 115.700 -0.106 0.000 2.584 20 S HA 0.195 4.665 4.470 0.000 0.000 0.240 20 S C 0.861 175.254 174.600 -0.346 0.000 0.975 20 S CA 0.054 58.155 58.200 -0.165 0.000 0.949 20 S CB -0.993 62.128 63.200 -0.132 0.000 0.761 20 S HN 0.477 nan 8.310 nan 0.000 0.536 21 I N 0.982 121.378 120.570 -0.290 0.000 2.993 21 I HA -0.069 4.101 4.170 0.000 0.000 0.286 21 I C 0.319 176.215 176.117 -0.369 0.000 1.215 21 I CA 0.081 61.154 61.300 -0.378 0.000 1.393 21 I CB 0.188 38.099 38.000 -0.148 0.000 1.371 21 I HN 0.181 nan 8.210 nan 0.000 0.602 22 Y N 2.194 122.513 120.300 0.031 0.000 2.676 22 Y HA 0.350 4.900 4.550 -0.000 0.000 0.331 22 Y C 1.338 177.268 175.900 0.050 0.000 1.128 22 Y CA -0.413 57.709 58.100 0.035 0.000 1.360 22 Y CB -0.149 38.329 38.460 0.030 0.000 1.176 22 Y HN 0.680 nan 8.280 nan 0.000 0.518 23 G N -0.580 108.292 108.800 0.121 0.000 4.247 23 G HA2 0.401 4.361 3.960 0.000 0.000 0.231 23 G HA3 0.401 4.361 3.960 0.000 0.000 0.231 23 G C -0.871 174.083 174.900 0.089 0.000 1.079 23 G CA 0.132 45.314 45.100 0.137 0.000 0.850 23 G HN 0.115 nan 8.290 nan 0.000 0.435 24 V N -2.279 117.653 119.914 0.031 0.000 2.924 24 V HA 0.874 4.994 4.120 0.000 0.000 0.300 24 V C 0.652 176.732 176.094 -0.023 0.000 1.227 24 V CA -0.202 62.093 62.300 -0.008 0.000 0.954 24 V CB 1.004 32.816 31.823 -0.017 0.000 1.055 24 V HN 0.326 nan 8.190 nan 0.000 0.429 25 G N 2.000 110.783 108.800 -0.028 0.000 3.142 25 G HA2 0.353 4.313 3.960 0.000 0.000 0.178 25 G HA3 0.353 4.313 3.960 0.000 0.000 0.178 25 G C 0.431 175.313 174.900 -0.030 0.000 1.941 25 G CA 0.393 45.478 45.100 -0.025 0.000 0.902 25 G HN 0.780 nan 8.290 nan 0.000 0.517 26 K N -0.945 119.437 120.400 -0.029 0.000 2.554 26 K HA 0.216 4.536 4.320 0.000 0.000 0.211 26 K C 1.817 178.401 176.600 -0.028 0.000 1.226 26 K CA 0.088 56.358 56.287 -0.027 0.000 1.025 26 K CB 1.187 33.673 32.500 -0.024 0.000 1.021 26 K HN 0.235 nan 8.250 nan 0.000 0.600 27 T N 0.918 115.452 114.554 -0.033 0.000 2.837 27 T HA 0.012 4.362 4.350 0.000 0.000 0.242 27 T C 1.569 176.246 174.700 -0.038 0.000 1.044 27 T CA 0.418 62.498 62.100 -0.034 0.000 1.202 27 T CB 0.017 68.862 68.868 -0.039 0.000 0.905 27 T HN -0.037 nan 8.240 nan 0.000 0.413 28 R N 1.734 122.204 120.500 -0.051 0.000 2.328 28 R HA 0.110 4.450 4.340 0.000 0.000 0.207 28 R C 2.399 178.675 176.300 -0.040 0.000 1.056 28 R CA 0.356 56.424 56.100 -0.053 0.000 1.016 28 R CB -0.825 29.426 30.300 -0.081 0.000 0.872 28 R HN 0.298 nan 8.270 nan 0.000 0.471 29 S N 0.073 115.752 115.700 -0.035 0.000 2.447 29 S HA -0.084 4.386 4.470 0.000 0.000 0.233 29 S C 1.723 176.312 174.600 -0.017 0.000 1.006 29 S CA 1.153 59.338 58.200 -0.026 0.000 0.957 29 S CB 0.108 63.292 63.200 -0.026 0.000 0.773 29 S HN 0.361 nan 8.310 nan 0.000 0.507 30 K N -0.416 119.974 120.400 -0.017 0.000 2.348 30 K HA 0.348 4.668 4.320 0.000 0.000 0.194 30 K C 1.829 178.422 176.600 -0.013 0.000 1.052 30 K CA 0.631 56.912 56.287 -0.010 0.000 1.004 30 K CB -0.145 32.350 32.500 -0.009 0.000 0.873 30 K HN 0.300 nan 8.250 nan 0.000 0.523 31 A N 1.341 124.150 122.820 -0.019 0.000 2.067 31 A HA -0.015 4.305 4.320 0.000 0.000 0.217 31 A C 1.824 179.398 177.584 -0.017 0.000 1.156 31 A CA 0.425 52.450 52.037 -0.020 0.000 0.683 31 A CB -0.269 18.715 19.000 -0.028 0.000 0.808 31 A HN 0.337 nan 8.150 nan 0.000 0.455 32 I N 0.065 120.624 120.570 -0.017 0.000 2.676 32 I HA -0.067 4.103 4.170 0.000 0.000 0.259 32 I C 1.476 177.587 176.117 -0.010 0.000 1.194 32 I CA 1.112 62.404 61.300 -0.013 0.000 1.473 32 I CB -0.398 37.594 38.000 -0.012 0.000 1.096 32 I HN 0.323 nan 8.210 nan 0.000 0.443 33 L N 0.090 121.307 121.223 -0.010 0.000 2.558 33 L HA 0.120 4.460 4.340 0.000 0.000 0.225 33 L C 2.317 179.182 176.870 -0.008 0.000 1.128 33 L CA 0.440 55.275 54.840 -0.008 0.000 0.868 33 L CB -0.582 41.474 42.059 -0.006 0.000 1.006 33 L HN 0.097 nan 8.230 nan 0.000 0.454 34 A N 0.272 123.088 122.820 -0.008 0.000 2.239 34 A HA 0.176 4.496 4.320 0.000 0.000 0.209 34 A C 2.358 179.938 177.584 -0.006 0.000 1.171 34 A CA 1.181 53.214 52.037 -0.007 0.000 0.768 34 A CB -0.215 18.780 19.000 -0.008 0.000 0.790 34 A HN 0.366 nan 8.150 nan 0.000 0.478 35 A N -0.117 122.699 122.820 -0.006 0.000 1.850 35 A HA 0.433 4.753 4.320 0.000 0.000 0.212 35 A C 2.045 179.627 177.584 -0.005 0.000 1.208 35 A CA 1.178 53.212 52.037 -0.004 0.000 0.609 35 A CB -0.722 18.276 19.000 -0.003 0.000 0.860 35 A HN 1.026 nan 8.150 nan 0.000 0.448 36 A N -0.920 121.896 122.820 -0.006 0.000 2.411 36 A HA 0.455 4.775 4.320 0.000 0.000 0.251 36 A C 1.431 179.010 177.584 -0.008 0.000 1.317 36 A CA 0.783 52.816 52.037 -0.007 0.000 0.904 36 A CB -1.359 17.636 19.000 -0.009 0.000 0.993 36 A HN 1.877 nan 8.150 nan 0.000 0.504 37 G N 0.401 109.196 108.800 -0.007 0.000 2.321 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 37 G C 0.136 175.030 174.900 -0.010 0.000 1.018 37 G CA 0.215 45.311 45.100 -0.007 0.000 0.855 37 G HN 0.421 nan 8.290 nan 0.000 0.507 38 I N 0.977 121.540 120.570 -0.012 0.000 2.872 38 I HA 0.169 4.339 4.170 0.000 0.000 0.287 38 I C 1.506 177.615 176.117 -0.014 0.000 1.197 38 I CA 0.254 61.543 61.300 -0.017 0.000 1.390 38 I CB -0.849 37.139 38.000 -0.019 0.000 1.400 38 I HN 0.528 nan 8.210 nan 0.000 0.544 39 A N 6.795 129.603 122.820 -0.019 0.000 2.566 39 A HA -0.026 4.294 4.320 0.000 0.000 0.245 39 A C 1.572 179.156 177.584 -0.001 0.000 1.056 39 A CA -0.054 51.977 52.037 -0.011 0.000 0.757 39 A CB -0.138 18.850 19.000 -0.020 0.000 0.979 39 A HN 0.832 nan 8.150 nan 0.000 0.508 40 E N 1.987 122.203 120.200 0.028 0.000 2.219 40 E HA -0.170 4.180 4.350 0.000 0.000 0.198 40 E C -0.224 176.482 176.600 0.176 0.000 0.998 40 E CA 1.192 57.636 56.400 0.074 0.000 0.818 40 E CB -0.130 29.604 29.700 0.056 0.000 0.741 40 E HN 0.701 nan 8.360 nan 0.000 0.477 41 D N 0.268 120.737 120.400 0.115 0.000 2.487 41 D HA 0.358 4.998 4.640 0.000 0.000 0.262 41 D C -0.250 175.953 176.300 -0.162 0.000 1.130 41 D CA -0.642 53.446 54.000 0.147 0.000 1.038 41 D CB 1.891 42.757 40.800 0.109 0.000 1.142 41 D HN -0.092 nan 8.370 nan 0.000 0.575 42 V N 0.446 120.203 119.914 -0.262 0.000 3.419 42 V HA -0.229 3.891 4.120 0.000 0.000 0.488 42 V C 0.592 176.375 176.094 -0.518 0.000 0.682 42 V CA 0.431 62.556 62.300 -0.291 0.000 2.031 42 V CB -0.819 30.913 31.823 -0.151 0.000 2.473 42 V HN 0.599 nan 8.190 nan 0.000 0.503 43 K N 4.256 124.381 120.400 -0.458 0.000 2.851 43 K HA 0.548 4.868 4.320 0.000 0.000 0.321 43 K C 0.440 176.879 176.600 -0.267 0.000 0.977 43 K CA -0.535 55.483 56.287 -0.449 0.000 1.366 43 K CB 0.433 32.631 32.500 -0.504 0.000 1.524 43 K HN 0.614 nan 8.250 nan 0.000 0.683 44 I N 2.279 122.708 120.570 -0.234 0.000 2.372 44 I HA -0.102 4.068 4.170 0.000 0.000 0.298 44 I C 0.575 176.656 176.117 -0.061 0.000 1.137 44 I CA 0.349 61.579 61.300 -0.117 0.000 1.314 44 I CB -0.421 37.536 38.000 -0.071 0.000 1.444 44 I HN 0.656 nan 8.210 nan 0.000 0.541 45 S N 3.517 119.182 115.700 -0.058 0.000 6.462 45 S HA 0.039 4.509 4.470 0.000 0.000 0.096 45 S C -0.136 174.446 174.600 -0.030 0.000 1.299 45 S CA -0.696 57.486 58.200 -0.029 0.000 1.233 45 S CB 0.323 63.511 63.200 -0.021 0.000 1.853 45 S HN 0.384 nan 8.310 nan 0.000 0.591 46 E N 3.059 123.237 120.200 -0.037 0.000 1.909 46 E HA 0.532 4.882 4.350 0.000 0.000 0.253 46 E C -0.321 176.260 176.600 -0.032 0.000 1.268 46 E CA 0.371 56.753 56.400 -0.030 0.000 0.999 46 E CB -0.300 29.381 29.700 -0.032 0.000 1.072 46 E HN 0.559 nan 8.360 nan 0.000 0.428 47 L N 0.718 121.926 121.223 -0.024 0.000 2.983 47 L HA 0.141 4.481 4.340 0.000 0.000 0.249 47 L C -1.429 175.432 176.870 -0.016 0.000 0.963 47 L CA -0.313 54.514 54.840 -0.022 0.000 1.011 47 L CB 1.866 43.908 42.059 -0.029 0.000 1.607 47 L HN 0.215 nan 8.230 nan 0.000 0.447 48 S N 2.424 118.116 115.700 -0.013 0.000 2.437 48 S HA 0.394 4.864 4.470 0.000 0.000 0.305 48 S C -0.483 174.112 174.600 -0.008 0.000 1.109 48 S CA -0.615 57.580 58.200 -0.009 0.000 1.099 48 S CB 1.020 64.216 63.200 -0.007 0.000 1.004 48 S HN 0.601 nan 8.310 nan 0.000 0.475 49 E N 3.214 123.410 120.200 -0.007 0.000 2.877 49 E HA 0.040 4.390 4.350 0.000 0.000 0.230 49 E C 1.012 177.609 176.600 -0.005 0.000 1.126 49 E CA 1.028 57.425 56.400 -0.005 0.000 0.946 49 E CB -0.171 29.527 29.700 -0.003 0.000 0.965 49 E HN 0.940 nan 8.360 nan 0.000 0.529 50 G N 2.710 111.507 108.800 -0.006 0.000 4.248 50 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 50 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 50 G C 0.760 175.656 174.900 -0.006 0.000 0.790 50 G CA 0.147 45.245 45.100 -0.005 0.000 0.844 50 G HN 0.420 nan 8.290 nan 0.000 0.588 51 Q N -0.371 119.424 119.800 -0.008 0.000 2.350 51 Q HA 0.354 4.694 4.340 0.000 0.000 0.225 51 Q C 1.825 177.818 176.000 -0.011 0.000 0.878 51 Q CA 0.575 56.372 55.803 -0.010 0.000 0.935 51 Q CB 0.292 29.022 28.738 -0.013 0.000 1.099 51 Q HN 0.412 nan 8.270 nan 0.000 0.527 52 I N 0.959 121.522 120.570 -0.012 0.000 3.300 52 I HA -0.010 4.160 4.170 0.000 0.000 0.279 52 I C 0.413 176.526 176.117 -0.007 0.000 1.172 52 I CA 0.663 61.956 61.300 -0.012 0.000 1.431 52 I CB 0.550 38.540 38.000 -0.016 0.000 1.240 52 I HN 0.109 nan 8.210 nan 0.000 0.453 53 D N 0.402 120.799 120.400 -0.005 0.000 2.494 53 D HA -0.022 4.618 4.640 0.000 0.000 0.249 53 D C 1.084 177.384 176.300 0.000 0.000 1.223 53 D CA 0.968 54.968 54.000 -0.001 0.000 0.865 53 D CB -0.597 40.203 40.800 -0.000 0.000 0.974 53 D HN 0.532 nan 8.370 nan 0.000 0.491 54 T N -3.794 110.759 114.554 -0.001 0.000 3.010 54 T HA 0.125 4.475 4.350 0.000 0.000 0.253 54 T C 1.726 176.427 174.700 0.002 0.000 0.939 54 T CA -0.303 61.797 62.100 0.001 0.000 0.910 54 T CB -0.445 68.423 68.868 -0.001 0.000 1.226 54 T HN 0.100 nan 8.240 nan 0.000 0.508 55 L N 1.103 122.326 121.223 0.000 0.000 2.599 55 L HA 0.255 4.595 4.340 0.000 0.000 0.230 55 L C 2.293 179.166 176.870 0.006 0.000 1.141 55 L CA -0.107 54.734 54.840 0.001 0.000 0.877 55 L CB -0.306 41.752 42.059 -0.003 0.000 1.009 55 L HN 0.076 nan 8.230 nan 0.000 0.447 56 R N 0.834 121.338 120.500 0.007 0.000 2.341 56 R HA -0.141 4.199 4.340 0.000 0.000 0.213 56 R C 1.278 177.588 176.300 0.017 0.000 1.082 56 R CA 1.140 57.247 56.100 0.012 0.000 1.017 56 R CB -0.458 29.849 30.300 0.011 0.000 0.860 56 R HN 0.610 nan 8.270 nan 0.000 0.473 57 D N -0.096 120.314 120.400 0.015 0.000 2.269 57 D HA -0.077 4.563 4.640 0.000 0.000 0.220 57 D C 1.131 177.445 176.300 0.023 0.000 0.962 57 D CA 0.315 54.326 54.000 0.020 0.000 0.884 57 D CB -0.610 40.199 40.800 0.015 0.000 1.023 57 D HN 0.027 nan 8.370 nan 0.000 0.484 58 E N 0.016 120.226 120.200 0.016 0.000 2.510 58 E HA -0.040 4.310 4.350 0.000 0.000 0.202 58 E C 1.658 178.268 176.600 0.017 0.000 1.072 58 E CA 0.204 56.613 56.400 0.015 0.000 0.883 58 E CB 0.222 29.925 29.700 0.006 0.000 0.818 58 E HN 0.276 nan 8.360 nan 0.000 0.548 59 V N -1.135 118.794 119.914 0.024 0.000 3.151 59 V HA 0.246 4.366 4.120 0.000 0.000 0.241 59 V C 1.561 177.688 176.094 0.056 0.000 1.173 59 V CA 0.993 63.310 62.300 0.028 0.000 1.154 59 V CB 0.460 32.294 31.823 0.020 0.000 0.898 59 V HN 0.220 nan 8.190 nan 0.000 0.473 60 A N -0.377 122.476 122.820 0.055 0.000 2.208 60 A HA 0.137 4.457 4.320 0.000 0.000 0.209 60 A C 1.290 178.929 177.584 0.091 0.000 1.161 60 A CA 0.200 52.278 52.037 0.069 0.000 0.782 60 A CB -0.400 18.628 19.000 0.046 0.000 0.816 60 A HN 0.529 nan 8.150 nan 0.000 0.477 61 K N 0.106 120.563 120.400 0.096 0.000 2.408 61 K HA 0.345 4.665 4.320 0.000 0.000 0.231 61 K C -1.238 175.499 176.600 0.229 0.000 1.261 61 K CA 0.176 56.531 56.287 0.113 0.000 1.193 61 K CB -0.669 31.880 32.500 0.082 0.000 1.431 61 K HN 0.401 nan 8.250 nan 0.000 0.243 62 F N -0.745 119.210 119.950 0.008 0.000 2.822 62 F HA -0.034 4.493 4.527 0.000 0.000 0.323 62 F C -1.031 174.777 175.800 0.012 0.000 1.133 62 F CA -1.333 56.672 58.000 0.009 0.000 0.941 62 F CB 0.805 39.811 39.000 0.010 0.000 1.263 62 F HN -0.077 nan 8.300 nan 0.000 0.451 63 V N 3.785 123.104 119.914 -0.992 0.000 2.416 63 V HA 0.414 4.534 4.120 0.000 0.000 0.260 63 V C 0.036 175.922 176.094 -0.348 0.000 1.018 63 V CA -0.214 61.706 62.300 -0.632 0.000 1.120 63 V CB -0.793 30.636 31.823 -0.658 0.000 1.081 63 V HN 0.650 nan 8.190 nan 0.000 0.474 64 V N 4.051 123.928 119.914 -0.062 0.000 3.561 64 V HA 0.273 4.393 4.120 0.000 0.000 0.290 64 V C 1.724 177.848 176.094 0.051 0.000 1.052 64 V CA -0.101 62.246 62.300 0.080 0.000 0.973 64 V CB 0.663 32.547 31.823 0.103 0.000 1.243 64 V HN 0.902 nan 8.190 nan 0.000 0.432 65 E N 1.369 121.626 120.200 0.095 0.000 2.464 65 E HA -0.369 3.981 4.350 0.000 0.000 0.250 65 E C 1.937 178.554 176.600 0.028 0.000 1.063 65 E CA 2.098 58.547 56.400 0.081 0.000 1.155 65 E CB -0.899 28.863 29.700 0.103 0.000 1.041 65 E HN 0.920 nan 8.360 nan 0.000 0.495 66 G N 0.526 109.334 108.800 0.013 0.000 2.459 66 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 66 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 66 G C 1.090 175.975 174.900 -0.025 0.000 1.183 66 G CA 1.352 46.447 45.100 -0.008 0.000 0.776 66 G HN 0.150 nan 8.290 nan 0.000 0.552 67 D N -0.529 119.844 120.400 -0.045 0.000 2.333 67 D HA 0.095 4.735 4.640 0.000 0.000 0.208 67 D C 2.311 178.559 176.300 -0.087 0.000 0.984 67 D CA -0.086 53.869 54.000 -0.074 0.000 0.873 67 D CB 0.237 40.973 40.800 -0.106 0.000 0.935 67 D HN 0.273 nan 8.370 nan 0.000 0.521 68 L N 0.139 121.320 121.223 -0.071 0.000 2.068 68 L HA -0.033 4.307 4.340 0.000 0.000 0.204 68 L C 1.275 178.137 176.870 -0.013 0.000 1.076 68 L CA 0.975 55.785 54.840 -0.049 0.000 0.753 68 L CB 0.212 42.281 42.059 0.017 0.000 0.910 68 L HN -0.178 nan 8.230 nan 0.000 0.439 69 R N -0.495 120.004 120.500 -0.001 0.000 2.325 69 R HA -0.001 4.339 4.340 0.000 0.000 0.214 69 R C 1.706 177.997 176.300 -0.015 0.000 0.961 69 R CA 0.194 56.294 56.100 0.000 0.000 1.086 69 R CB -0.474 29.829 30.300 0.006 0.000 1.037 69 R HN 0.321 nan 8.270 nan 0.000 0.493 70 R N 0.127 120.612 120.500 -0.025 0.000 2.206 70 R HA 0.072 4.412 4.340 0.000 0.000 0.198 70 R C 0.686 176.967 176.300 -0.031 0.000 0.986 70 R CA 0.939 57.021 56.100 -0.029 0.000 1.029 70 R CB 0.428 30.707 30.300 -0.035 0.000 0.966 70 R HN 0.207 nan 8.270 nan 0.000 0.487 71 E N 0.142 120.322 120.200 -0.033 0.000 2.332 71 E HA 0.051 4.401 4.350 0.000 0.000 0.202 71 E C 1.752 178.336 176.600 -0.028 0.000 0.877 71 E CA 0.135 56.516 56.400 -0.032 0.000 0.979 71 E CB 0.184 29.862 29.700 -0.037 0.000 0.969 71 E HN 0.209 nan 8.360 nan 0.000 0.495 72 I N 0.793 121.351 120.570 -0.021 0.000 2.394 72 I HA -0.194 3.976 4.170 0.000 0.000 0.251 72 I C 2.208 178.303 176.117 -0.037 0.000 1.136 72 I CA 0.988 62.278 61.300 -0.017 0.000 1.425 72 I CB 0.195 38.199 38.000 0.007 0.000 1.079 72 I HN 0.038 nan 8.210 nan 0.000 0.425 73 S N 0.331 116.011 115.700 -0.033 0.000 2.470 73 S HA -0.124 4.346 4.470 0.000 0.000 0.225 73 S C 1.923 176.490 174.600 -0.055 0.000 1.006 73 S CA 0.774 58.948 58.200 -0.043 0.000 0.934 73 S CB -0.148 63.039 63.200 -0.023 0.000 0.778 73 S HN 0.493 nan 8.310 nan 0.000 0.517 74 M N 2.451 122.024 119.600 -0.045 0.000 2.267 74 M HA -0.053 4.427 4.480 0.000 0.000 0.263 74 M C 1.885 178.152 176.300 -0.055 0.000 1.063 74 M CA 2.109 57.383 55.300 -0.043 0.000 1.090 74 M CB -0.842 31.737 32.600 -0.033 0.000 1.392 74 M HN 0.387 nan 8.290 nan 0.000 0.422 75 S N -0.029 115.628 115.700 -0.072 0.000 2.399 75 S HA -0.073 4.397 4.470 0.000 0.000 0.231 75 S C 1.586 176.112 174.600 -0.123 0.000 1.022 75 S CA 1.132 59.280 58.200 -0.087 0.000 0.983 75 S CB -1.194 61.949 63.200 -0.096 0.000 0.803 75 S HN 0.670 nan 8.310 nan 0.000 0.480 76 I N 1.283 121.758 120.570 -0.159 0.000 3.607 76 I HA 0.218 4.388 4.170 0.000 0.000 0.303 76 I C 1.759 177.832 176.117 -0.073 0.000 1.261 76 I CA 0.297 61.501 61.300 -0.160 0.000 1.215 76 I CB -0.300 37.602 38.000 -0.163 0.000 1.043 76 I HN 0.254 nan 8.210 nan 0.000 0.465 77 K N 0.507 120.871 120.400 -0.059 0.000 2.400 77 K HA 0.073 4.393 4.320 0.000 0.000 0.155 77 K C 1.633 178.216 176.600 -0.029 0.000 1.954 77 K CA 0.007 56.273 56.287 -0.035 0.000 1.203 77 K CB 0.176 32.659 32.500 -0.029 0.000 2.000 77 K HN 0.107 nan 8.250 nan 0.000 0.532 78 R N 1.216 121.695 120.500 -0.034 0.000 2.057 78 R HA 0.174 4.514 4.340 0.000 0.000 0.224 78 R C 2.094 178.381 176.300 -0.021 0.000 1.136 78 R CA 0.833 56.918 56.100 -0.025 0.000 0.968 78 R CB -0.125 30.160 30.300 -0.025 0.000 0.863 78 R HN 0.091 nan 8.270 nan 0.000 0.433 79 L N 0.662 121.868 121.223 -0.029 0.000 2.353 79 L HA -0.086 4.254 4.340 0.000 0.000 0.220 79 L C 2.089 178.952 176.870 -0.012 0.000 1.133 79 L CA 0.816 55.645 54.840 -0.018 0.000 0.798 79 L CB -0.251 41.791 42.059 -0.028 0.000 0.922 79 L HN 0.229 nan 8.230 nan 0.000 0.445 80 M N -0.895 118.694 119.600 -0.020 0.000 2.563 80 M HA -0.027 4.453 4.480 0.000 0.000 0.231 80 M C 0.910 177.206 176.300 -0.007 0.000 1.136 80 M CA 0.194 55.486 55.300 -0.013 0.000 1.026 80 M CB -0.312 32.278 32.600 -0.017 0.000 1.597 80 M HN 0.076 nan 8.290 nan 0.000 0.495 81 D N 1.621 122.018 120.400 -0.005 0.000 2.154 81 D HA -0.132 4.508 4.640 0.000 0.000 0.190 81 D C 0.809 177.110 176.300 0.001 0.000 1.003 81 D CA 1.518 55.516 54.000 -0.003 0.000 0.849 81 D CB 0.114 40.913 40.800 -0.001 0.000 0.942 81 D HN 0.196 nan 8.370 nan 0.000 0.446 82 L N -2.379 118.847 121.223 0.005 0.000 2.606 82 L HA 0.495 4.835 4.340 0.000 0.000 0.255 82 L C 1.632 178.508 176.870 0.010 0.000 1.501 82 L CA -0.505 54.340 54.840 0.008 0.000 1.593 82 L CB -0.146 41.920 42.059 0.011 0.000 2.049 82 L HN -0.162 nan 8.230 nan 0.000 0.576 83 G N -0.659 108.150 108.800 0.015 0.000 3.530 83 G HA2 0.156 4.116 3.960 0.000 0.000 0.269 83 G HA3 0.156 4.116 3.960 0.000 0.000 0.269 83 G C 0.282 175.200 174.900 0.032 0.000 1.314 83 G CA -0.144 44.967 45.100 0.017 0.000 1.441 83 G HN 0.461 nan 8.290 nan 0.000 0.595 84 C N -0.387 118.934 119.300 0.035 0.000 2.796 84 C HA 0.066 4.526 4.460 0.000 0.000 0.394 84 C C 1.932 176.973 174.990 0.085 0.000 1.276 84 C CA -0.232 58.824 59.018 0.064 0.000 2.038 84 C CB -0.006 27.767 27.740 0.055 0.000 2.709 84 C HN 0.672 nan 8.230 nan 0.000 0.709 85 Y N 2.551 122.860 120.300 0.015 0.000 2.163 85 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 85 Y C 2.503 178.422 175.900 0.031 0.000 1.136 85 Y CA 2.367 60.479 58.100 0.020 0.000 1.147 85 Y CB -0.465 38.005 38.460 0.017 0.000 0.987 85 Y HN 0.795 nan 8.280 nan 0.000 0.509 86 R N 0.945 121.487 120.500 0.069 0.000 2.159 86 R HA -0.051 4.289 4.340 0.000 0.000 0.237 86 R C 1.959 178.228 176.300 -0.051 0.000 1.131 86 R CA 1.696 57.788 56.100 -0.012 0.000 0.982 86 R CB -1.200 29.159 30.300 0.098 0.000 0.868 86 R HN 0.458 nan 8.270 nan 0.000 0.453 87 G N -1.150 107.629 108.800 -0.035 0.000 3.042 87 G HA2 0.112 4.072 3.960 0.000 0.000 0.212 87 G HA3 0.112 4.072 3.960 0.000 0.000 0.212 87 G C 0.792 175.661 174.900 -0.051 0.000 1.166 87 G CA -0.160 44.924 45.100 -0.028 0.000 0.767 87 G HN 0.326 nan 8.290 nan 0.000 0.546 88 L N -0.897 120.256 121.223 -0.116 0.000 2.808 88 L HA 0.436 4.776 4.340 0.000 0.000 0.246 88 L C 2.160 178.919 176.870 -0.185 0.000 1.153 88 L CA -0.142 54.626 54.840 -0.121 0.000 0.956 88 L CB 0.382 42.385 42.059 -0.093 0.000 1.270 88 L HN -0.006 nan 8.230 nan 0.000 0.528 89 R N -1.854 118.511 120.500 -0.225 0.000 3.275 89 R HA 0.134 4.474 4.340 0.000 0.000 0.154 89 R C 1.718 177.956 176.300 -0.103 0.000 0.843 89 R CA -0.000 55.967 56.100 -0.221 0.000 1.027 89 R CB -0.363 29.690 30.300 -0.412 0.000 1.423 89 R HN 0.132 nan 8.270 nan 0.000 0.530 90 H N 2.427 121.415 119.070 -0.137 0.000 2.518 90 H HA -0.058 4.498 4.556 0.000 0.000 0.292 90 H C 0.372 175.665 175.328 -0.057 0.000 1.068 90 H CA 1.377 57.380 56.048 -0.074 0.000 1.275 90 H CB 0.427 30.157 29.762 -0.052 0.000 1.375 90 H HN 0.050 nan 8.280 nan 0.000 0.563 91 R N -0.867 119.678 120.500 0.075 0.000 2.690 91 R HA 0.269 4.609 4.340 0.000 0.000 0.419 91 R C 0.961 177.258 176.300 -0.005 0.000 1.090 91 R CA -0.434 55.691 56.100 0.042 0.000 1.064 91 R CB 0.471 30.790 30.300 0.032 0.000 1.391 91 R HN -0.134 nan 8.270 nan 0.000 0.586 92 R N -0.624 119.858 120.500 -0.030 0.000 3.069 92 R HA 0.478 4.818 4.340 0.000 0.000 0.141 92 R C 0.755 177.030 176.300 -0.042 0.000 1.845 92 R CA 1.461 57.537 56.100 -0.040 0.000 1.419 92 R CB 0.125 30.388 30.300 -0.061 0.000 1.346 92 R HN 0.306 nan 8.270 nan 0.000 0.467 93 G N -0.250 108.515 108.800 -0.057 0.000 3.842 93 G HA2 0.189 4.149 3.960 0.000 0.000 0.153 93 G HA3 0.189 4.149 3.960 0.000 0.000 0.153 93 G C -0.969 173.893 174.900 -0.063 0.000 1.165 93 G CA -0.194 44.874 45.100 -0.052 0.000 0.819 93 G HN 0.066 nan 8.290 nan 0.000 0.717 94 L N 2.322 123.499 121.223 -0.076 0.000 2.386 94 L HA 0.588 4.928 4.340 0.000 0.000 0.271 94 L C -2.190 174.622 176.870 -0.098 0.000 0.993 94 L CA -2.134 52.663 54.840 -0.072 0.000 0.819 94 L CB 2.253 44.285 42.059 -0.044 0.000 1.294 94 L HN -0.168 nan 8.230 nan 0.000 0.414 95 P HA 0.074 nan 4.420 nan 0.000 0.278 95 P C 0.129 177.410 177.300 -0.031 0.000 1.270 95 P CA -0.085 62.959 63.100 -0.094 0.000 0.800 95 P CB 1.093 32.755 31.700 -0.063 0.000 1.142 96 V N -1.102 118.825 119.914 0.021 0.000 3.411 96 V HA 0.168 4.287 4.120 0.000 0.000 0.287 96 V C 2.166 178.330 176.094 0.117 0.000 1.543 96 V CA 0.128 62.506 62.300 0.130 0.000 1.028 96 V CB -0.536 31.415 31.823 0.213 0.000 0.840 96 V HN 0.500 nan 8.190 nan 0.000 0.435 97 R N 1.976 122.516 120.500 0.067 0.000 2.369 97 R HA 0.181 4.521 4.340 0.000 0.000 0.200 97 R C 0.894 177.221 176.300 0.045 0.000 1.046 97 R CA 0.861 56.994 56.100 0.055 0.000 1.057 97 R CB -0.400 29.922 30.300 0.037 0.000 0.888 97 R HN 0.550 nan 8.270 nan 0.000 0.474 98 G N 1.101 109.933 108.800 0.052 0.000 3.110 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.506 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.506 98 G C -0.966 173.950 174.900 0.028 0.000 1.077 98 G CA -0.041 45.083 45.100 0.040 0.000 0.960 98 G HN 0.421 nan 8.290 nan 0.000 0.434 99 Q N 0.439 120.256 119.800 0.028 0.000 2.429 99 Q HA 0.429 4.769 4.340 0.000 0.000 0.247 99 Q C 0.397 176.407 176.000 0.017 0.000 0.915 99 Q CA -0.968 54.845 55.803 0.016 0.000 0.971 99 Q CB 1.254 29.996 28.738 0.008 0.000 1.468 99 Q HN 1.018 nan 8.270 nan 0.000 0.439 100 R N 0.635 121.143 120.500 0.013 0.000 2.694 100 R HA 0.232 4.572 4.340 0.000 0.000 0.268 100 R C 0.851 177.156 176.300 0.008 0.000 1.061 100 R CA 0.544 56.651 56.100 0.012 0.000 1.133 100 R CB 0.290 30.595 30.300 0.009 0.000 1.020 100 R HN 0.674 nan 8.270 nan 0.000 0.475 101 T N -1.212 113.347 114.554 0.008 0.000 2.976 101 T HA 0.010 4.360 4.350 0.000 0.000 0.257 101 T C 1.347 176.048 174.700 0.002 0.000 1.051 101 T CA 0.386 62.489 62.100 0.004 0.000 1.141 101 T CB -0.151 68.720 68.868 0.005 0.000 0.881 101 T HN 0.611 nan 8.240 nan 0.000 0.461 102 K N 1.236 121.638 120.400 0.004 0.000 2.090 102 K HA -0.114 4.206 4.320 0.000 0.000 0.218 102 K C 0.469 177.070 176.600 0.001 0.000 1.055 102 K CA 1.824 58.112 56.287 0.002 0.000 0.941 102 K CB -0.355 32.147 32.500 0.003 0.000 0.722 102 K HN 0.435 nan 8.250 nan 0.000 0.458 103 T N -0.732 113.822 114.554 0.000 0.000 2.816 103 T HA 0.240 4.590 4.350 0.000 0.000 0.299 103 T C -1.296 173.402 174.700 -0.002 0.000 1.230 103 T CA -0.978 61.122 62.100 -0.001 0.000 1.007 103 T CB 1.581 70.448 68.868 -0.000 0.000 1.289 103 T HN 0.186 nan 8.240 nan 0.000 0.508 104 N N 0.369 119.067 118.700 -0.003 0.000 2.688 104 N HA -0.119 4.621 4.740 0.000 0.000 0.261 104 N C -0.315 175.190 175.510 -0.007 0.000 1.116 104 N CA 0.718 53.765 53.050 -0.004 0.000 0.689 104 N CB -1.168 37.318 38.487 -0.003 0.000 0.882 104 N HN 0.882 nan 8.380 nan 0.000 0.554 105 A N 0.404 123.219 122.820 -0.009 0.000 2.965 105 A HA 0.270 4.590 4.320 0.000 0.000 0.304 105 A C 1.526 179.102 177.584 -0.014 0.000 1.214 105 A CA -0.438 51.591 52.037 -0.014 0.000 0.977 105 A CB 0.366 19.358 19.000 -0.015 0.000 1.127 105 A HN 0.210 nan 8.150 nan 0.000 0.572 106 R N -0.504 119.989 120.500 -0.011 0.000 2.090 106 R HA 0.016 4.356 4.340 0.000 0.000 0.219 106 R C 0.802 177.095 176.300 -0.011 0.000 1.100 106 R CA 1.496 57.591 56.100 -0.009 0.000 0.991 106 R CB -0.942 29.355 30.300 -0.006 0.000 0.893 106 R HN 0.381 nan 8.270 nan 0.000 0.443 107 T N 0.947 115.493 114.554 -0.013 0.000 3.219 107 T HA 0.129 4.479 4.350 0.000 0.000 0.249 107 T C 1.142 175.828 174.700 -0.025 0.000 1.099 107 T CA 0.425 62.517 62.100 -0.014 0.000 0.988 107 T CB 0.179 69.040 68.868 -0.010 0.000 0.999 107 T HN 0.013 nan 8.240 nan 0.000 0.550 108 R N 1.322 121.805 120.500 -0.029 0.000 3.815 108 R HA 0.376 4.716 4.340 0.000 0.000 0.133 108 R C 1.124 177.401 176.300 -0.039 0.000 1.740 108 R CA 0.174 56.247 56.100 -0.044 0.000 1.270 108 R CB -0.122 30.148 30.300 -0.049 0.000 1.340 108 R HN -0.097 nan 8.270 nan 0.000 0.449 109 K N 0.800 121.181 120.400 -0.032 0.000 2.574 109 K HA 0.204 4.524 4.320 0.000 0.000 0.193 109 K C 0.376 176.964 176.600 -0.019 0.000 1.035 109 K CA 0.611 56.882 56.287 -0.026 0.000 0.982 109 K CB 0.056 32.543 32.500 -0.022 0.000 0.795 109 K HN 0.546 nan 8.250 nan 0.000 0.491 110 G N 1.383 110.172 108.800 -0.018 0.000 2.527 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 110 G C -2.620 172.274 174.900 -0.010 0.000 1.291 110 G CA -0.685 44.407 45.100 -0.013 0.000 0.904 110 G HN -0.000 nan 8.290 nan 0.000 0.577 111 P HA 0.164 nan 4.420 nan 0.000 0.278 111 P C 0.372 177.668 177.300 -0.006 0.000 1.270 111 P CA 0.148 63.245 63.100 -0.006 0.000 0.800 111 P CB 0.061 31.758 31.700 -0.005 0.000 1.142 112 R N -0.623 119.874 120.500 -0.005 0.000 3.732 112 R HA 0.132 4.472 4.340 0.000 0.000 0.258 112 R C 0.055 176.352 176.300 -0.005 0.000 1.661 112 R CA -0.381 55.716 56.100 -0.005 0.000 1.424 112 R CB -0.707 29.590 30.300 -0.004 0.000 1.308 112 R HN 0.238 nan 8.270 nan 0.000 0.634 113 K N 0.000 120.397 120.400 -0.005 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 113 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543