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 3ofb_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 0.000 177.592 177.584 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 0.168 120.678 120.500 0.016 0.000 2.153 2 R HA 0.369 4.709 4.340 0.000 0.000 0.218 2 R C 1.414 177.725 176.300 0.019 0.000 1.072 2 R CA 1.488 57.601 56.100 0.021 0.000 0.990 2 R CB -0.440 29.874 30.300 0.024 0.000 0.889 2 R HN 0.822 nan 8.270 nan 0.000 0.452 3 I N -2.549 118.030 120.570 0.015 0.000 4.497 3 I HA -0.476 3.694 4.170 0.000 0.000 0.059 3 I C 0.739 176.867 176.117 0.018 0.000 0.607 3 I CA 1.804 63.111 61.300 0.013 0.000 0.958 3 I CB -0.969 37.036 38.000 0.009 0.000 0.864 3 I HN 0.309 nan 8.210 nan 0.000 0.166 4 A N -0.046 122.789 122.820 0.024 0.000 2.378 4 A HA 0.522 4.842 4.320 0.000 0.000 0.220 4 A C 0.406 178.017 177.584 0.044 0.000 2.858 4 A CA 0.472 52.528 52.037 0.032 0.000 1.613 4 A CB -0.664 18.355 19.000 0.032 0.000 0.255 4 A HN 1.166 nan 8.150 nan 0.000 0.587 5 G N 0.825 109.653 108.800 0.048 0.000 4.988 5 G HA2 0.562 4.522 3.960 0.000 0.000 0.227 5 G HA3 0.562 4.522 3.960 0.000 0.000 0.227 5 G C 0.509 175.462 174.900 0.089 0.000 0.955 5 G CA 0.380 45.525 45.100 0.075 0.000 0.784 5 G HN 1.645 nan 8.290 nan 0.000 0.537 6 I N -2.344 118.268 120.570 0.070 0.000 5.239 6 I HA -0.265 3.905 4.170 0.000 0.000 0.126 6 I C -1.203 174.955 176.117 0.069 0.000 1.406 6 I CA -0.043 61.297 61.300 0.065 0.000 2.630 6 I CB -2.502 35.539 38.000 0.068 0.000 2.481 6 I HN 0.153 nan 8.210 nan 0.000 0.319 7 N N 1.354 120.088 118.700 0.056 0.000 2.295 7 N HA 0.740 5.480 4.740 0.000 0.000 0.293 7 N C -0.224 175.305 175.510 0.032 0.000 1.040 7 N CA -0.665 52.413 53.050 0.047 0.000 0.840 7 N CB 1.856 40.368 38.487 0.043 0.000 1.468 7 N HN 0.368 nan 8.380 nan 0.000 0.478 8 I N 1.573 122.160 120.570 0.029 0.000 2.998 8 I HA 0.268 4.438 4.170 0.000 0.000 0.338 8 I C -1.882 174.249 176.117 0.024 0.000 1.413 8 I CA -1.036 60.279 61.300 0.023 0.000 0.880 8 I CB 0.250 38.262 38.000 0.021 0.000 2.051 8 I HN 0.280 nan 8.210 nan 0.000 0.561 9 P HA 0.564 nan 4.420 nan 0.000 0.310 9 P C -0.895 176.425 177.300 0.034 0.000 1.309 9 P CA -0.163 62.955 63.100 0.030 0.000 0.769 9 P CB 1.752 33.472 31.700 0.033 0.000 1.327 10 D N -3.084 117.346 120.400 0.050 0.000 2.687 10 D HA 0.223 4.863 4.640 0.000 0.000 0.264 10 D C -0.599 175.775 176.300 0.124 0.000 1.091 10 D CA -0.183 53.857 54.000 0.066 0.000 1.123 10 D CB 0.131 40.970 40.800 0.064 0.000 1.407 10 D HN 0.699 nan 8.370 nan 0.000 0.591 11 H N 0.445 119.514 119.070 -0.003 0.000 2.748 11 H HA -0.182 4.374 4.556 -0.000 0.000 0.288 11 H C -1.217 174.116 175.328 0.007 0.000 0.819 11 H CA 0.749 56.797 56.048 -0.000 0.000 0.921 11 H CB -0.530 29.235 29.762 0.005 0.000 1.550 11 H HN 0.003 nan 8.280 nan 0.000 0.301 12 K N 3.981 124.254 120.400 -0.212 0.000 2.589 12 K HA 0.112 4.432 4.320 0.000 0.000 0.253 12 K C -0.739 175.780 176.600 -0.135 0.000 0.974 12 K CA -0.785 55.427 56.287 -0.126 0.000 0.835 12 K CB 1.197 33.680 32.500 -0.028 0.000 1.272 12 K HN 0.655 nan 8.250 nan 0.000 0.444 13 H N 0.980 119.943 119.070 -0.178 0.000 2.836 13 H HA 0.088 4.644 4.556 0.000 0.000 0.368 13 H C 1.562 176.840 175.328 -0.084 0.000 1.164 13 H CA 1.451 57.421 56.048 -0.131 0.000 1.425 13 H CB 1.139 30.844 29.762 -0.095 0.000 1.414 13 H HN 0.805 nan 8.280 nan 0.000 0.614 14 A N 2.604 125.449 122.820 0.042 0.000 1.970 14 A HA -0.322 3.998 4.320 0.000 0.000 0.227 14 A C 2.352 179.975 177.584 0.064 0.000 1.568 14 A CA 2.949 55.019 52.037 0.056 0.000 0.813 14 A CB -1.350 17.715 19.000 0.109 0.000 0.833 14 A HN 0.537 nan 8.150 nan 0.000 0.492 15 V N -0.618 119.349 119.914 0.089 0.000 2.719 15 V HA -0.148 3.972 4.120 0.000 0.000 0.252 15 V C 2.255 178.360 176.094 0.018 0.000 1.065 15 V CA 1.598 63.916 62.300 0.030 0.000 1.086 15 V CB -0.806 31.023 31.823 0.011 0.000 0.700 15 V HN 0.510 nan 8.190 nan 0.000 0.467 16 I N 1.166 121.760 120.570 0.041 0.000 2.800 16 I HA -0.194 3.976 4.170 0.000 0.000 0.266 16 I C 2.264 178.387 176.117 0.010 0.000 1.249 16 I CA 1.515 62.827 61.300 0.020 0.000 1.458 16 I CB -0.868 37.158 38.000 0.043 0.000 1.093 16 I HN 0.248 nan 8.210 nan 0.000 0.466 17 A N 0.036 122.860 122.820 0.006 0.000 1.859 17 A HA 0.090 4.410 4.320 0.000 0.000 0.212 17 A C 1.821 179.387 177.584 -0.031 0.000 1.238 17 A CA 0.586 52.615 52.037 -0.013 0.000 0.613 17 A CB -0.787 18.202 19.000 -0.018 0.000 0.904 17 A HN 0.263 nan 8.150 nan 0.000 0.457 18 L N 1.637 122.843 121.223 -0.028 0.000 2.622 18 L HA -0.030 4.310 4.340 0.000 0.000 0.233 18 L C 2.340 179.180 176.870 -0.051 0.000 1.156 18 L CA 1.609 56.426 54.840 -0.038 0.000 0.866 18 L CB -1.004 41.040 42.059 -0.025 0.000 0.980 18 L HN 0.653 nan 8.230 nan 0.000 0.448 19 T N -5.811 108.712 114.554 -0.051 0.000 2.735 19 T HA -0.083 4.267 4.350 0.000 0.000 0.256 19 T C 1.900 176.548 174.700 -0.087 0.000 1.042 19 T CA 1.046 63.113 62.100 -0.055 0.000 1.147 19 T CB -0.551 68.293 68.868 -0.039 0.000 0.865 19 T HN 0.161 nan 8.240 nan 0.000 0.421 20 S N 1.323 116.959 115.700 -0.107 0.000 2.584 20 S HA 0.203 4.673 4.470 0.000 0.000 0.240 20 S C 0.854 175.243 174.600 -0.351 0.000 0.975 20 S CA 0.057 58.157 58.200 -0.166 0.000 0.949 20 S CB -0.959 62.163 63.200 -0.131 0.000 0.761 20 S HN 0.477 nan 8.310 nan 0.000 0.536 21 I N 1.166 121.558 120.570 -0.297 0.000 2.892 21 I HA -0.058 4.112 4.170 0.000 0.000 0.287 21 I C 0.288 176.182 176.117 -0.371 0.000 1.205 21 I CA 0.032 61.098 61.300 -0.391 0.000 1.409 21 I CB 0.203 38.109 38.000 -0.155 0.000 1.367 21 I HN 0.189 nan 8.210 nan 0.000 0.597 22 Y N 2.552 122.871 120.300 0.031 0.000 2.676 22 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 22 Y C 1.370 177.299 175.900 0.050 0.000 1.128 22 Y CA -0.418 57.703 58.100 0.035 0.000 1.360 22 Y CB -0.252 38.226 38.460 0.030 0.000 1.176 22 Y HN 0.691 nan 8.280 nan 0.000 0.518 23 G N -0.709 108.161 108.800 0.116 0.000 3.941 23 G HA2 0.398 4.358 3.960 0.000 0.000 0.222 23 G HA3 0.398 4.358 3.960 0.000 0.000 0.222 23 G C -0.821 174.133 174.900 0.089 0.000 1.118 23 G CA 0.124 45.304 45.100 0.134 0.000 0.880 23 G HN 0.108 nan 8.290 nan 0.000 0.546 24 V N -2.057 117.876 119.914 0.031 0.000 3.000 24 V HA 0.875 4.995 4.120 0.000 0.000 0.300 24 V C 0.681 176.762 176.094 -0.022 0.000 1.251 24 V CA -0.242 62.054 62.300 -0.006 0.000 0.972 24 V CB 1.006 32.820 31.823 -0.016 0.000 1.065 24 V HN 0.300 nan 8.190 nan 0.000 0.431 25 G N 1.791 110.575 108.800 -0.027 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 0.417 175.299 174.900 -0.030 0.000 1.941 25 G CA 0.354 45.439 45.100 -0.025 0.000 0.902 25 G HN 0.767 nan 8.290 nan 0.000 0.517 26 K N -0.953 119.429 120.400 -0.029 0.000 2.521 26 K HA 0.218 4.538 4.320 0.000 0.000 0.213 26 K C 1.871 178.455 176.600 -0.028 0.000 1.223 26 K CA 0.095 56.365 56.287 -0.027 0.000 1.013 26 K CB 1.169 33.654 32.500 -0.024 0.000 1.017 26 K HN 0.238 nan 8.250 nan 0.000 0.591 27 T N 0.918 115.453 114.554 -0.033 0.000 2.837 27 T HA 0.009 4.359 4.350 0.000 0.000 0.242 27 T C 1.583 176.260 174.700 -0.037 0.000 1.044 27 T CA 0.438 62.517 62.100 -0.034 0.000 1.202 27 T CB 0.012 68.856 68.868 -0.039 0.000 0.905 27 T HN -0.036 nan 8.240 nan 0.000 0.413 28 R N 1.704 122.174 120.500 -0.050 0.000 2.328 28 R HA 0.106 4.446 4.340 0.000 0.000 0.207 28 R C 2.421 178.698 176.300 -0.039 0.000 1.056 28 R CA 0.357 56.426 56.100 -0.052 0.000 1.016 28 R CB -0.833 29.419 30.300 -0.080 0.000 0.872 28 R HN 0.293 nan 8.270 nan 0.000 0.471 29 S N 0.096 115.775 115.700 -0.034 0.000 2.447 29 S HA -0.090 4.380 4.470 0.000 0.000 0.233 29 S C 1.724 176.314 174.600 -0.017 0.000 1.006 29 S CA 1.187 59.372 58.200 -0.025 0.000 0.957 29 S CB 0.108 63.293 63.200 -0.026 0.000 0.773 29 S HN 0.355 nan 8.310 nan 0.000 0.507 30 K N -0.452 119.938 120.400 -0.017 0.000 2.348 30 K HA 0.348 4.668 4.320 0.000 0.000 0.194 30 K C 1.786 178.378 176.600 -0.012 0.000 1.052 30 K CA 0.623 56.903 56.287 -0.010 0.000 1.004 30 K CB -0.124 32.371 32.500 -0.010 0.000 0.873 30 K HN 0.295 nan 8.250 nan 0.000 0.523 31 A N 1.264 124.073 122.820 -0.019 0.000 2.123 31 A HA 0.006 4.326 4.320 0.000 0.000 0.214 31 A C 1.790 179.364 177.584 -0.017 0.000 1.152 31 A CA 0.356 52.381 52.037 -0.019 0.000 0.728 31 A CB -0.241 18.743 19.000 -0.027 0.000 0.814 31 A HN 0.328 nan 8.150 nan 0.000 0.464 32 I N -0.042 120.518 120.570 -0.017 0.000 2.761 32 I HA -0.047 4.123 4.170 0.000 0.000 0.261 32 I C 1.470 177.581 176.117 -0.009 0.000 1.198 32 I CA 1.069 62.361 61.300 -0.012 0.000 1.482 32 I CB -0.308 37.685 38.000 -0.011 0.000 1.100 32 I HN 0.320 nan 8.210 nan 0.000 0.445 33 L N 0.184 121.401 121.223 -0.009 0.000 2.558 33 L HA 0.103 4.443 4.340 0.000 0.000 0.225 33 L C 2.329 179.195 176.870 -0.007 0.000 1.128 33 L CA 0.428 55.264 54.840 -0.008 0.000 0.868 33 L CB -0.573 41.483 42.059 -0.005 0.000 1.006 33 L HN 0.102 nan 8.230 nan 0.000 0.454 34 A N 0.230 123.046 122.820 -0.007 0.000 2.206 34 A HA 0.175 4.495 4.320 0.000 0.000 0.211 34 A C 2.368 179.948 177.584 -0.006 0.000 1.158 34 A CA 1.161 53.194 52.037 -0.007 0.000 0.761 34 A CB -0.211 18.784 19.000 -0.008 0.000 0.801 34 A HN 0.364 nan 8.150 nan 0.000 0.473 35 A N -0.102 122.714 122.820 -0.006 0.000 1.850 35 A HA 0.424 4.744 4.320 0.000 0.000 0.212 35 A C 2.034 179.615 177.584 -0.004 0.000 1.208 35 A CA 1.212 53.247 52.037 -0.004 0.000 0.609 35 A CB -0.702 18.296 19.000 -0.003 0.000 0.860 35 A HN 1.033 nan 8.150 nan 0.000 0.448 36 A N -0.959 121.858 122.820 -0.006 0.000 2.462 36 A HA 0.459 4.779 4.320 0.000 0.000 0.261 36 A C 1.410 178.989 177.584 -0.008 0.000 1.323 36 A CA 0.761 52.794 52.037 -0.007 0.000 0.913 36 A CB -1.340 17.655 19.000 -0.008 0.000 1.028 36 A HN 1.875 nan 8.150 nan 0.000 0.511 37 G N 0.423 109.219 108.800 -0.007 0.000 2.341 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 37 G C 0.126 175.021 174.900 -0.009 0.000 1.021 37 G CA 0.215 45.311 45.100 -0.007 0.000 0.905 37 G HN 0.422 nan 8.290 nan 0.000 0.508 38 I N 0.988 121.552 120.570 -0.011 0.000 2.769 38 I HA 0.186 4.356 4.170 0.000 0.000 0.285 38 I C 1.501 177.610 176.117 -0.013 0.000 1.173 38 I CA 0.191 61.481 61.300 -0.016 0.000 1.389 38 I CB -0.800 37.190 38.000 -0.018 0.000 1.404 38 I HN 0.525 nan 8.210 nan 0.000 0.544 39 A N 6.744 129.554 122.820 -0.018 0.000 2.566 39 A HA -0.032 4.288 4.320 0.000 0.000 0.245 39 A C 1.574 179.160 177.584 0.002 0.000 1.056 39 A CA -0.045 51.986 52.037 -0.010 0.000 0.757 39 A CB -0.165 18.824 19.000 -0.019 0.000 0.979 39 A HN 0.832 nan 8.150 nan 0.000 0.508 40 E N 2.000 122.218 120.200 0.030 0.000 2.273 40 E HA -0.175 4.175 4.350 0.000 0.000 0.198 40 E C -0.194 176.517 176.600 0.184 0.000 1.002 40 E CA 1.240 57.685 56.400 0.076 0.000 0.828 40 E CB -0.126 29.608 29.700 0.056 0.000 0.747 40 E HN 0.705 nan 8.360 nan 0.000 0.491 41 D N 0.188 120.662 120.400 0.123 0.000 2.487 41 D HA 0.362 5.002 4.640 0.000 0.000 0.262 41 D C -0.257 175.941 176.300 -0.169 0.000 1.130 41 D CA -0.692 53.402 54.000 0.157 0.000 1.038 41 D CB 1.853 42.724 40.800 0.118 0.000 1.142 41 D HN -0.097 nan 8.370 nan 0.000 0.575 42 V N 0.451 120.200 119.914 -0.275 0.000 3.419 42 V HA -0.230 3.890 4.120 0.000 0.000 0.488 42 V C 0.628 176.409 176.094 -0.522 0.000 0.682 42 V CA 0.474 62.594 62.300 -0.300 0.000 2.031 42 V CB -0.803 30.928 31.823 -0.153 0.000 2.473 42 V HN 0.586 nan 8.190 nan 0.000 0.503 43 K N 4.306 124.427 120.400 -0.464 0.000 2.976 43 K HA 0.531 4.851 4.320 0.000 0.000 0.335 43 K C 0.460 176.902 176.600 -0.264 0.000 0.990 43 K CA -0.529 55.491 56.287 -0.444 0.000 1.231 43 K CB 0.437 32.646 32.500 -0.485 0.000 1.331 43 K HN 0.613 nan 8.250 nan 0.000 0.556 44 I N 2.303 122.736 120.570 -0.228 0.000 2.372 44 I HA -0.107 4.063 4.170 0.000 0.000 0.298 44 I C 0.594 176.674 176.117 -0.062 0.000 1.137 44 I CA 0.364 61.595 61.300 -0.115 0.000 1.314 44 I CB -0.439 37.519 38.000 -0.070 0.000 1.444 44 I HN 0.657 nan 8.210 nan 0.000 0.541 45 S N 3.604 119.269 115.700 -0.059 0.000 6.462 45 S HA 0.042 4.512 4.470 0.000 0.000 0.096 45 S C -0.131 174.450 174.600 -0.031 0.000 1.299 45 S CA -0.705 57.477 58.200 -0.031 0.000 1.233 45 S CB 0.348 63.533 63.200 -0.025 0.000 1.853 45 S HN 0.393 nan 8.310 nan 0.000 0.591 46 E N 2.961 123.138 120.200 -0.038 0.000 1.909 46 E HA 0.538 4.888 4.350 0.000 0.000 0.253 46 E C -0.398 176.183 176.600 -0.032 0.000 1.268 46 E CA 0.344 56.726 56.400 -0.031 0.000 0.999 46 E CB -0.277 29.403 29.700 -0.032 0.000 1.072 46 E HN 0.542 nan 8.360 nan 0.000 0.428 47 L N 0.681 121.890 121.223 -0.024 0.000 2.983 47 L HA 0.164 4.504 4.340 0.000 0.000 0.249 47 L C -1.394 175.467 176.870 -0.015 0.000 0.963 47 L CA -0.323 54.504 54.840 -0.022 0.000 1.011 47 L CB 2.008 44.050 42.059 -0.029 0.000 1.607 47 L HN 0.196 nan 8.230 nan 0.000 0.447 48 S N 2.433 118.126 115.700 -0.012 0.000 2.437 48 S HA 0.391 4.861 4.470 0.000 0.000 0.305 48 S C -0.511 174.084 174.600 -0.008 0.000 1.109 48 S CA -0.629 57.566 58.200 -0.009 0.000 1.099 48 S CB 0.994 64.190 63.200 -0.007 0.000 1.004 48 S HN 0.600 nan 8.310 nan 0.000 0.475 49 E N 3.251 123.447 120.200 -0.006 0.000 2.877 49 E HA 0.033 4.383 4.350 0.000 0.000 0.230 49 E C 1.006 177.604 176.600 -0.004 0.000 1.126 49 E CA 1.021 57.418 56.400 -0.005 0.000 0.946 49 E CB -0.168 29.530 29.700 -0.003 0.000 0.965 49 E HN 0.941 nan 8.360 nan 0.000 0.529 50 G N 2.704 111.501 108.800 -0.005 0.000 4.248 50 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 50 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 50 G C 0.753 175.650 174.900 -0.006 0.000 0.790 50 G CA 0.115 45.213 45.100 -0.004 0.000 0.844 50 G HN 0.419 nan 8.290 nan 0.000 0.588 51 Q N -0.390 119.406 119.800 -0.008 0.000 2.378 51 Q HA 0.357 4.697 4.340 0.000 0.000 0.229 51 Q C 1.827 177.820 176.000 -0.011 0.000 0.882 51 Q CA 0.566 56.363 55.803 -0.010 0.000 0.936 51 Q CB 0.309 29.040 28.738 -0.013 0.000 1.092 51 Q HN 0.411 nan 8.270 nan 0.000 0.535 52 I N 0.946 121.510 120.570 -0.011 0.000 3.300 52 I HA -0.013 4.157 4.170 0.000 0.000 0.279 52 I C 0.386 176.499 176.117 -0.006 0.000 1.172 52 I CA 0.647 61.940 61.300 -0.011 0.000 1.431 52 I CB 0.568 38.559 38.000 -0.015 0.000 1.240 52 I HN 0.100 nan 8.210 nan 0.000 0.453 53 D N 0.391 120.788 120.400 -0.004 0.000 2.494 53 D HA -0.019 4.621 4.640 0.000 0.000 0.249 53 D C 1.074 177.374 176.300 0.000 0.000 1.223 53 D CA 0.960 54.959 54.000 -0.001 0.000 0.865 53 D CB -0.584 40.216 40.800 0.000 0.000 0.974 53 D HN 0.529 nan 8.370 nan 0.000 0.491 54 T N -3.777 110.777 114.554 -0.000 0.000 3.010 54 T HA 0.122 4.472 4.350 0.000 0.000 0.253 54 T C 1.735 176.437 174.700 0.002 0.000 0.939 54 T CA -0.305 61.795 62.100 0.001 0.000 0.910 54 T CB -0.429 68.438 68.868 -0.001 0.000 1.226 54 T HN 0.099 nan 8.240 nan 0.000 0.508 55 L N 1.097 122.320 121.223 0.001 0.000 2.610 55 L HA 0.247 4.587 4.340 0.000 0.000 0.232 55 L C 2.316 179.190 176.870 0.006 0.000 1.149 55 L CA -0.081 54.760 54.840 0.002 0.000 0.872 55 L CB -0.327 41.731 42.059 -0.002 0.000 0.992 55 L HN 0.082 nan 8.230 nan 0.000 0.447 56 R N 0.849 121.354 120.500 0.007 0.000 2.293 56 R HA -0.143 4.197 4.340 0.000 0.000 0.219 56 R C 1.311 177.621 176.300 0.017 0.000 1.091 56 R CA 1.171 57.278 56.100 0.012 0.000 1.004 56 R CB -0.452 29.854 30.300 0.011 0.000 0.865 56 R HN 0.612 nan 8.270 nan 0.000 0.469 57 D N -0.024 120.386 120.400 0.015 0.000 2.269 57 D HA -0.081 4.559 4.640 0.000 0.000 0.220 57 D C 1.147 177.461 176.300 0.023 0.000 0.962 57 D CA 0.351 54.363 54.000 0.019 0.000 0.884 57 D CB -0.620 40.189 40.800 0.015 0.000 1.023 57 D HN 0.033 nan 8.370 nan 0.000 0.484 58 E N -0.015 120.195 120.200 0.017 0.000 2.463 58 E HA -0.041 4.309 4.350 0.000 0.000 0.201 58 E C 1.663 178.274 176.600 0.018 0.000 1.045 58 E CA 0.203 56.612 56.400 0.015 0.000 0.872 58 E CB 0.209 29.913 29.700 0.006 0.000 0.797 58 E HN 0.271 nan 8.360 nan 0.000 0.538 59 V N -1.125 118.804 119.914 0.024 0.000 3.151 59 V HA 0.242 4.362 4.120 0.000 0.000 0.241 59 V C 1.568 177.695 176.094 0.056 0.000 1.173 59 V CA 1.005 63.322 62.300 0.029 0.000 1.154 59 V CB 0.469 32.304 31.823 0.020 0.000 0.898 59 V HN 0.228 nan 8.190 nan 0.000 0.473 60 A N -0.395 122.458 122.820 0.055 0.000 2.208 60 A HA 0.129 4.449 4.320 0.000 0.000 0.209 60 A C 1.328 178.965 177.584 0.089 0.000 1.161 60 A CA 0.231 52.309 52.037 0.068 0.000 0.782 60 A CB -0.380 18.647 19.000 0.045 0.000 0.816 60 A HN 0.529 nan 8.150 nan 0.000 0.477 61 K N 0.051 120.508 120.400 0.095 0.000 2.449 61 K HA 0.347 4.667 4.320 0.000 0.000 0.237 61 K C -1.197 175.537 176.600 0.223 0.000 1.265 61 K CA 0.133 56.486 56.287 0.111 0.000 1.193 61 K CB -0.639 31.909 32.500 0.080 0.000 1.515 61 K HN 0.410 nan 8.250 nan 0.000 0.259 62 F N -0.864 119.091 119.950 0.008 0.000 2.843 62 F HA 0.010 4.537 4.527 -0.000 0.000 0.323 62 F C -1.139 174.668 175.800 0.011 0.000 1.142 62 F CA -1.350 56.656 58.000 0.009 0.000 0.925 62 F CB 0.910 39.916 39.000 0.009 0.000 1.277 62 F HN -0.104 nan 8.300 nan 0.000 0.446 63 V N 3.470 122.747 119.914 -1.060 0.000 2.393 63 V HA 0.452 4.572 4.120 0.000 0.000 0.257 63 V C -0.010 175.871 176.094 -0.355 0.000 1.040 63 V CA -0.327 61.576 62.300 -0.661 0.000 1.097 63 V CB -0.733 30.684 31.823 -0.677 0.000 1.101 63 V HN 0.641 nan 8.190 nan 0.000 0.479 64 V N 3.814 123.687 119.914 -0.068 0.000 3.513 64 V HA 0.294 4.414 4.120 0.000 0.000 0.297 64 V C 1.695 177.816 176.094 0.045 0.000 1.058 64 V CA -0.213 62.131 62.300 0.073 0.000 1.003 64 V CB 0.649 32.531 31.823 0.098 0.000 1.236 64 V HN 0.889 nan 8.190 nan 0.000 0.436 65 E N 1.466 121.721 120.200 0.091 0.000 2.598 65 E HA -0.373 3.977 4.350 0.000 0.000 0.250 65 E C 1.940 178.556 176.600 0.026 0.000 1.037 65 E CA 2.138 58.586 56.400 0.079 0.000 1.274 65 E CB -0.943 28.818 29.700 0.102 0.000 1.177 65 E HN 0.933 nan 8.360 nan 0.000 0.490 66 G N 0.479 109.286 108.800 0.012 0.000 2.459 66 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 66 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 66 G C 1.105 175.989 174.900 -0.027 0.000 1.183 66 G CA 1.394 46.489 45.100 -0.009 0.000 0.776 66 G HN 0.158 nan 8.290 nan 0.000 0.552 67 D N -0.555 119.817 120.400 -0.047 0.000 2.305 67 D HA 0.103 4.743 4.640 0.000 0.000 0.206 67 D C 2.343 178.589 176.300 -0.089 0.000 0.974 67 D CA -0.098 53.856 54.000 -0.076 0.000 0.871 67 D CB 0.204 40.939 40.800 -0.110 0.000 0.947 67 D HN 0.267 nan 8.370 nan 0.000 0.516 68 L N 0.192 121.369 121.223 -0.076 0.000 2.023 68 L HA -0.048 4.292 4.340 0.000 0.000 0.205 68 L C 1.320 178.181 176.870 -0.016 0.000 1.073 68 L CA 1.032 55.840 54.840 -0.054 0.000 0.745 68 L CB 0.188 42.254 42.059 0.012 0.000 0.900 68 L HN -0.173 nan 8.230 nan 0.000 0.435 69 R N -0.509 119.989 120.500 -0.003 0.000 2.340 69 R HA -0.019 4.321 4.340 0.000 0.000 0.215 69 R C 1.705 177.995 176.300 -0.017 0.000 1.017 69 R CA 0.208 56.307 56.100 -0.002 0.000 1.111 69 R CB -0.470 29.833 30.300 0.005 0.000 1.049 69 R HN 0.322 nan 8.270 nan 0.000 0.490 70 R N 0.080 120.564 120.500 -0.027 0.000 2.206 70 R HA 0.069 4.409 4.340 0.000 0.000 0.198 70 R C 0.723 177.003 176.300 -0.033 0.000 0.986 70 R CA 0.909 56.991 56.100 -0.031 0.000 1.029 70 R CB 0.431 30.709 30.300 -0.037 0.000 0.966 70 R HN 0.209 nan 8.270 nan 0.000 0.487 71 E N 0.216 120.396 120.200 -0.034 0.000 2.290 71 E HA 0.048 4.398 4.350 0.000 0.000 0.199 71 E C 1.779 178.362 176.600 -0.029 0.000 0.912 71 E CA 0.159 56.539 56.400 -0.032 0.000 0.924 71 E CB 0.171 29.849 29.700 -0.036 0.000 0.901 71 E HN 0.210 nan 8.360 nan 0.000 0.487 72 I N 0.783 121.340 120.570 -0.021 0.000 2.394 72 I HA -0.195 3.975 4.170 0.000 0.000 0.251 72 I C 2.176 178.269 176.117 -0.040 0.000 1.136 72 I CA 1.023 62.312 61.300 -0.018 0.000 1.425 72 I CB 0.182 38.185 38.000 0.006 0.000 1.079 72 I HN 0.045 nan 8.210 nan 0.000 0.425 73 S N 0.329 116.007 115.700 -0.036 0.000 2.478 73 S HA -0.116 4.354 4.470 0.000 0.000 0.222 73 S C 1.895 176.460 174.600 -0.059 0.000 1.008 73 S CA 0.713 58.884 58.200 -0.049 0.000 0.928 73 S CB -0.133 63.050 63.200 -0.028 0.000 0.781 73 S HN 0.491 nan 8.310 nan 0.000 0.518 74 M N 2.474 122.045 119.600 -0.047 0.000 2.267 74 M HA -0.064 4.416 4.480 0.000 0.000 0.263 74 M C 1.902 178.168 176.300 -0.056 0.000 1.063 74 M CA 2.172 57.445 55.300 -0.044 0.000 1.090 74 M CB -0.898 31.682 32.600 -0.035 0.000 1.392 74 M HN 0.381 nan 8.290 nan 0.000 0.422 75 S N 0.121 115.778 115.700 -0.071 0.000 2.399 75 S HA -0.090 4.380 4.470 0.000 0.000 0.231 75 S C 1.543 176.070 174.600 -0.122 0.000 1.022 75 S CA 1.210 59.358 58.200 -0.086 0.000 0.983 75 S CB -1.250 61.894 63.200 -0.094 0.000 0.803 75 S HN 0.672 nan 8.310 nan 0.000 0.480 76 I N 1.411 121.884 120.570 -0.161 0.000 3.600 76 I HA 0.235 4.405 4.170 0.000 0.000 0.300 76 I C 1.650 177.720 176.117 -0.080 0.000 1.284 76 I CA 0.253 61.453 61.300 -0.167 0.000 1.259 76 I CB -0.372 37.517 38.000 -0.185 0.000 1.081 76 I HN 0.261 nan 8.210 nan 0.000 0.465 77 K N 0.570 120.933 120.400 -0.063 0.000 2.325 77 K HA 0.056 4.376 4.320 0.000 0.000 0.139 77 K C 1.644 178.225 176.600 -0.031 0.000 2.050 77 K CA -0.020 56.245 56.287 -0.038 0.000 1.231 77 K CB 0.116 32.597 32.500 -0.032 0.000 2.204 77 K HN 0.128 nan 8.250 nan 0.000 0.512 78 R N 1.327 121.806 120.500 -0.035 0.000 2.055 78 R HA 0.155 4.495 4.340 0.000 0.000 0.226 78 R C 2.122 178.410 176.300 -0.021 0.000 1.135 78 R CA 0.991 57.075 56.100 -0.025 0.000 0.959 78 R CB -0.172 30.113 30.300 -0.026 0.000 0.854 78 R HN 0.106 nan 8.270 nan 0.000 0.431 79 L N 0.658 121.863 121.223 -0.029 0.000 2.353 79 L HA -0.089 4.251 4.340 0.000 0.000 0.220 79 L C 2.071 178.933 176.870 -0.012 0.000 1.133 79 L CA 0.774 55.603 54.840 -0.018 0.000 0.798 79 L CB -0.249 41.795 42.059 -0.026 0.000 0.922 79 L HN 0.238 nan 8.230 nan 0.000 0.445 80 M N -0.958 118.629 119.600 -0.021 0.000 2.563 80 M HA -0.020 4.460 4.480 0.000 0.000 0.231 80 M C 0.896 177.191 176.300 -0.008 0.000 1.136 80 M CA 0.192 55.483 55.300 -0.015 0.000 1.026 80 M CB -0.292 32.296 32.600 -0.020 0.000 1.597 80 M HN 0.069 nan 8.290 nan 0.000 0.495 81 D N 1.661 122.058 120.400 -0.006 0.000 2.157 81 D HA -0.122 4.518 4.640 0.000 0.000 0.191 81 D C 0.824 177.124 176.300 0.001 0.000 1.004 81 D CA 1.502 55.500 54.000 -0.003 0.000 0.854 81 D CB 0.127 40.926 40.800 -0.002 0.000 0.936 81 D HN 0.203 nan 8.370 nan 0.000 0.446 82 L N -2.370 118.856 121.223 0.005 0.000 2.606 82 L HA 0.497 4.837 4.340 0.000 0.000 0.255 82 L C 1.597 178.473 176.870 0.010 0.000 1.501 82 L CA -0.519 54.325 54.840 0.008 0.000 1.593 82 L CB -0.052 42.014 42.059 0.012 0.000 2.049 82 L HN -0.170 nan 8.230 nan 0.000 0.576 83 G N -0.614 108.195 108.800 0.015 0.000 3.530 83 G HA2 0.157 4.117 3.960 0.000 0.000 0.269 83 G HA3 0.157 4.117 3.960 0.000 0.000 0.269 83 G C 0.233 175.153 174.900 0.033 0.000 1.314 83 G CA -0.153 44.959 45.100 0.019 0.000 1.441 83 G HN 0.449 nan 8.290 nan 0.000 0.595 84 C N -0.312 119.009 119.300 0.035 0.000 2.746 84 C HA 0.078 4.538 4.460 0.000 0.000 0.403 84 C C 1.932 176.973 174.990 0.085 0.000 1.270 84 C CA -0.270 58.786 59.018 0.064 0.000 1.978 84 C CB -0.006 27.766 27.740 0.053 0.000 2.724 84 C HN 0.675 nan 8.230 nan 0.000 0.678 85 Y N 2.662 122.972 120.300 0.016 0.000 2.163 85 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 85 Y C 2.493 178.412 175.900 0.032 0.000 1.136 85 Y CA 2.369 60.482 58.100 0.020 0.000 1.147 85 Y CB -0.461 38.010 38.460 0.018 0.000 0.987 85 Y HN 0.800 nan 8.280 nan 0.000 0.509 86 R N 0.955 121.476 120.500 0.034 0.000 2.159 86 R HA -0.048 4.292 4.340 0.000 0.000 0.237 86 R C 1.902 178.164 176.300 -0.063 0.000 1.131 86 R CA 1.707 57.785 56.100 -0.037 0.000 0.982 86 R CB -1.196 29.154 30.300 0.083 0.000 0.868 86 R HN 0.440 nan 8.270 nan 0.000 0.453 87 G N -1.133 107.642 108.800 -0.041 0.000 3.284 87 G HA2 0.150 4.110 3.960 0.000 0.000 0.236 87 G HA3 0.150 4.110 3.960 0.000 0.000 0.236 87 G C 0.652 175.521 174.900 -0.052 0.000 1.158 87 G CA -0.230 44.852 45.100 -0.031 0.000 0.774 87 G HN 0.321 nan 8.290 nan 0.000 0.545 88 L N -0.952 120.200 121.223 -0.118 0.000 2.906 88 L HA 0.448 4.788 4.340 0.000 0.000 0.255 88 L C 2.005 178.765 176.870 -0.183 0.000 1.166 88 L CA -0.134 54.635 54.840 -0.117 0.000 0.977 88 L CB 0.432 42.441 42.059 -0.082 0.000 1.313 88 L HN 0.009 nan 8.230 nan 0.000 0.549 89 R N -1.922 118.445 120.500 -0.222 0.000 3.749 89 R HA 0.138 4.478 4.340 0.000 0.000 0.142 89 R C 1.653 177.888 176.300 -0.108 0.000 0.750 89 R CA -0.059 55.908 56.100 -0.222 0.000 1.004 89 R CB -0.264 29.785 30.300 -0.419 0.000 1.509 89 R HN 0.127 nan 8.270 nan 0.000 0.494 90 H N 2.458 121.442 119.070 -0.143 0.000 2.518 90 H HA -0.046 4.510 4.556 0.000 0.000 0.289 90 H C 0.486 175.778 175.328 -0.060 0.000 1.051 90 H CA 1.393 57.393 56.048 -0.080 0.000 1.280 90 H CB 0.428 30.155 29.762 -0.059 0.000 1.380 90 H HN 0.062 nan 8.280 nan 0.000 0.566 91 R N -0.956 119.589 120.500 0.074 0.000 2.662 91 R HA 0.266 4.606 4.340 0.000 0.000 0.396 91 R C 1.066 177.365 176.300 -0.003 0.000 1.096 91 R CA -0.404 55.721 56.100 0.041 0.000 1.081 91 R CB 0.495 30.810 30.300 0.026 0.000 1.382 91 R HN -0.136 nan 8.270 nan 0.000 0.580 92 R N -0.516 119.968 120.500 -0.026 0.000 2.450 92 R HA 0.472 4.812 4.340 0.000 0.000 0.149 92 R C 0.752 177.030 176.300 -0.038 0.000 1.895 92 R CA 1.404 57.482 56.100 -0.037 0.000 1.488 92 R CB 0.113 30.379 30.300 -0.057 0.000 1.316 92 R HN 0.301 nan 8.270 nan 0.000 0.474 93 G N -0.194 108.574 108.800 -0.054 0.000 3.858 93 G HA2 0.204 4.164 3.960 0.000 0.000 0.164 93 G HA3 0.204 4.164 3.960 0.000 0.000 0.164 93 G C -0.923 173.941 174.900 -0.061 0.000 1.116 93 G CA -0.197 44.874 45.100 -0.049 0.000 0.830 93 G HN 0.080 nan 8.290 nan 0.000 0.666 94 L N 2.000 123.177 121.223 -0.076 0.000 2.401 94 L HA 0.588 4.928 4.340 0.000 0.000 0.266 94 L C -2.249 174.559 176.870 -0.104 0.000 0.991 94 L CA -2.105 52.690 54.840 -0.074 0.000 0.818 94 L CB 2.472 44.504 42.059 -0.045 0.000 1.321 94 L HN -0.182 nan 8.230 nan 0.000 0.413 95 P HA 0.110 nan 4.420 nan 0.000 0.280 95 P C 0.102 177.374 177.300 -0.047 0.000 1.278 95 P CA -0.130 62.904 63.100 -0.110 0.000 0.787 95 P CB 1.212 32.867 31.700 -0.074 0.000 1.163 96 V N -1.056 118.858 119.914 0.000 0.000 3.426 96 V HA 0.161 4.281 4.120 0.000 0.000 0.279 96 V C 2.318 178.476 176.094 0.106 0.000 1.544 96 V CA 0.176 62.543 62.300 0.112 0.000 1.017 96 V CB -0.558 31.370 31.823 0.176 0.000 0.821 96 V HN 0.495 nan 8.190 nan 0.000 0.432 97 R N 1.811 122.344 120.500 0.056 0.000 2.377 97 R HA 0.121 4.461 4.340 0.000 0.000 0.207 97 R C 0.893 177.217 176.300 0.042 0.000 1.075 97 R CA 0.933 57.062 56.100 0.048 0.000 1.035 97 R CB -0.275 30.043 30.300 0.029 0.000 0.857 97 R HN 0.566 nan 8.270 nan 0.000 0.475 98 G N 0.889 109.718 108.800 0.047 0.000 3.055 98 G HA2 -0.209 3.751 3.960 0.000 0.000 0.654 98 G HA3 -0.209 3.751 3.960 0.000 0.000 0.654 98 G C -1.003 173.912 174.900 0.025 0.000 1.134 98 G CA -0.186 44.937 45.100 0.037 0.000 1.049 98 G HN 0.379 nan 8.290 nan 0.000 0.458 99 Q N 0.240 120.055 119.800 0.025 0.000 2.364 99 Q HA 0.449 4.789 4.340 0.000 0.000 0.251 99 Q C 0.383 176.392 176.000 0.015 0.000 0.927 99 Q CA -0.994 54.818 55.803 0.014 0.000 0.924 99 Q CB 1.327 30.068 28.738 0.004 0.000 1.419 99 Q HN 1.000 nan 8.270 nan 0.000 0.427 100 R N 0.571 121.078 120.500 0.011 0.000 2.643 100 R HA 0.224 4.564 4.340 0.000 0.000 0.270 100 R C 0.848 177.152 176.300 0.007 0.000 1.061 100 R CA 0.534 56.641 56.100 0.011 0.000 1.107 100 R CB 0.308 30.613 30.300 0.008 0.000 0.999 100 R HN 0.662 nan 8.270 nan 0.000 0.460 101 T N -1.087 113.472 114.554 0.008 0.000 3.009 101 T HA 0.009 4.359 4.350 0.000 0.000 0.258 101 T C 1.316 176.017 174.700 0.002 0.000 1.063 101 T CA 0.393 62.495 62.100 0.003 0.000 1.139 101 T CB -0.141 68.730 68.868 0.005 0.000 0.890 101 T HN 0.614 nan 8.240 nan 0.000 0.471 102 K N 1.222 121.624 120.400 0.003 0.000 2.071 102 K HA -0.104 4.216 4.320 0.000 0.000 0.217 102 K C 0.457 177.057 176.600 0.000 0.000 1.054 102 K CA 1.780 58.069 56.287 0.002 0.000 0.937 102 K CB -0.363 32.138 32.500 0.003 0.000 0.719 102 K HN 0.426 nan 8.250 nan 0.000 0.454 103 T N -0.501 114.053 114.554 -0.000 0.000 2.864 103 T HA 0.253 4.603 4.350 0.000 0.000 0.299 103 T C -1.230 173.469 174.700 -0.002 0.000 1.166 103 T CA -0.968 61.132 62.100 -0.001 0.000 1.007 103 T CB 1.636 70.504 68.868 -0.000 0.000 1.219 103 T HN 0.199 nan 8.240 nan 0.000 0.506 104 N N 0.331 119.029 118.700 -0.003 0.000 2.765 104 N HA -0.112 4.628 4.740 0.000 0.000 0.254 104 N C -0.354 175.151 175.510 -0.008 0.000 1.094 104 N CA 0.685 53.733 53.050 -0.005 0.000 0.680 104 N CB -1.236 37.250 38.487 -0.003 0.000 0.902 104 N HN 0.891 nan 8.380 nan 0.000 0.557 105 A N 0.409 123.224 122.820 -0.009 0.000 3.106 105 A HA 0.294 4.614 4.320 0.000 0.000 0.306 105 A C 1.485 179.061 177.584 -0.013 0.000 1.192 105 A CA -0.432 51.597 52.037 -0.014 0.000 0.994 105 A CB 0.328 19.319 19.000 -0.014 0.000 1.107 105 A HN 0.210 nan 8.150 nan 0.000 0.585 106 R N -0.556 119.937 120.500 -0.011 0.000 2.128 106 R HA 0.031 4.371 4.340 0.000 0.000 0.211 106 R C 0.781 177.075 176.300 -0.010 0.000 1.067 106 R CA 1.437 57.532 56.100 -0.009 0.000 1.010 106 R CB -0.863 29.434 30.300 -0.006 0.000 0.922 106 R HN 0.401 nan 8.270 nan 0.000 0.457 107 T N 0.876 115.423 114.554 -0.012 0.000 3.219 107 T HA 0.147 4.497 4.350 0.000 0.000 0.249 107 T C 1.132 175.818 174.700 -0.023 0.000 1.099 107 T CA 0.413 62.505 62.100 -0.013 0.000 0.988 107 T CB 0.209 69.071 68.868 -0.010 0.000 0.999 107 T HN 0.002 nan 8.240 nan 0.000 0.550 108 R N 1.319 121.803 120.500 -0.027 0.000 4.494 108 R HA 0.378 4.718 4.340 0.000 0.000 0.124 108 R C 1.014 177.293 176.300 -0.035 0.000 1.588 108 R CA 0.120 56.195 56.100 -0.041 0.000 1.083 108 R CB -0.116 30.155 30.300 -0.048 0.000 1.313 108 R HN -0.101 nan 8.270 nan 0.000 0.426 109 K N 0.911 121.293 120.400 -0.030 0.000 2.616 109 K HA 0.196 4.516 4.320 0.000 0.000 0.192 109 K C 0.343 176.932 176.600 -0.017 0.000 1.031 109 K CA 0.604 56.876 56.287 -0.024 0.000 1.004 109 K CB -0.004 32.484 32.500 -0.021 0.000 0.810 109 K HN 0.552 nan 8.250 nan 0.000 0.497 110 G N 1.509 110.299 108.800 -0.016 0.000 2.542 110 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 110 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 110 G C -2.582 172.312 174.900 -0.009 0.000 1.286 110 G CA -0.696 44.397 45.100 -0.011 0.000 0.904 110 G HN 0.022 nan 8.290 nan 0.000 0.577 111 P HA 0.158 nan 4.420 nan 0.000 0.278 111 P C 0.419 177.715 177.300 -0.006 0.000 1.270 111 P CA 0.155 63.252 63.100 -0.005 0.000 0.800 111 P CB 0.056 31.753 31.700 -0.004 0.000 1.142 112 R N -0.598 119.899 120.500 -0.005 0.000 3.907 112 R HA 0.123 4.463 4.340 0.000 0.000 0.241 112 R C 0.049 176.347 176.300 -0.004 0.000 1.784 112 R CA -0.344 55.753 56.100 -0.004 0.000 1.509 112 R CB -0.751 29.547 30.300 -0.003 0.000 1.275 112 R HN 0.249 nan 8.270 nan 0.000 0.642 113 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 -0.004 0.000 0.838 113 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543