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 3ofp_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 0.015 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 R N 0.208 120.718 120.500 0.018 0.000 2.115 2 R HA 0.258 4.598 4.340 0.000 0.000 0.226 2 R C 1.403 177.716 176.300 0.022 0.000 1.100 2 R CA 1.716 57.830 56.100 0.023 0.000 0.980 2 R CB -0.470 29.846 30.300 0.026 0.000 0.875 2 R HN 0.842 nan 8.270 nan 0.000 0.445 3 I N -3.229 117.351 120.570 0.017 0.000 4.205 3 I HA -0.454 3.716 4.170 0.000 0.000 0.094 3 I C 0.668 176.798 176.117 0.020 0.000 0.521 3 I CA 1.516 62.825 61.300 0.015 0.000 1.179 3 I CB -0.968 37.039 38.000 0.011 0.000 1.046 3 I HN 0.325 nan 8.210 nan 0.000 0.179 4 A N -0.101 122.736 122.820 0.027 0.000 2.381 4 A HA 0.451 4.771 4.320 0.000 0.000 0.221 4 A C 0.483 178.096 177.584 0.048 0.000 2.888 4 A CA 0.464 52.521 52.037 0.034 0.000 1.615 4 A CB -1.104 17.916 19.000 0.034 0.000 0.166 4 A HN 1.194 nan 8.150 nan 0.000 0.586 5 G N 0.797 109.629 108.800 0.053 0.000 4.988 5 G HA2 0.572 4.532 3.960 0.000 0.000 0.227 5 G HA3 0.572 4.532 3.960 0.000 0.000 0.227 5 G C 0.519 175.475 174.900 0.093 0.000 0.955 5 G CA 0.439 45.588 45.100 0.083 0.000 0.784 5 G HN 1.720 nan 8.290 nan 0.000 0.537 6 I N -2.329 118.282 120.570 0.069 0.000 5.239 6 I HA -0.257 3.913 4.170 0.000 0.000 0.126 6 I C -1.216 174.942 176.117 0.069 0.000 1.406 6 I CA -0.199 61.139 61.300 0.062 0.000 2.630 6 I CB -2.629 35.407 38.000 0.060 0.000 2.481 6 I HN 0.156 nan 8.210 nan 0.000 0.319 7 N N 1.295 120.030 118.700 0.060 0.000 2.295 7 N HA 0.742 5.482 4.740 0.000 0.000 0.293 7 N C -0.198 175.332 175.510 0.035 0.000 1.040 7 N CA -0.663 52.419 53.050 0.052 0.000 0.840 7 N CB 1.884 40.402 38.487 0.052 0.000 1.468 7 N HN 0.363 nan 8.380 nan 0.000 0.478 8 I N 1.764 122.353 120.570 0.031 0.000 2.944 8 I HA 0.247 4.417 4.170 0.000 0.000 0.334 8 I C -1.866 174.266 176.117 0.025 0.000 1.420 8 I CA -1.021 60.294 61.300 0.025 0.000 0.856 8 I CB 0.334 38.347 38.000 0.022 0.000 2.091 8 I HN 0.284 nan 8.210 nan 0.000 0.571 9 P HA 0.538 nan 4.420 nan 0.000 0.306 9 P C -0.875 176.445 177.300 0.034 0.000 1.309 9 P CA -0.121 62.998 63.100 0.031 0.000 0.759 9 P CB 1.659 33.379 31.700 0.032 0.000 1.314 10 D N -3.190 117.239 120.400 0.049 0.000 2.687 10 D HA 0.232 4.872 4.640 0.000 0.000 0.264 10 D C -0.647 175.725 176.300 0.120 0.000 1.091 10 D CA -0.214 53.825 54.000 0.065 0.000 1.123 10 D CB 0.118 40.957 40.800 0.066 0.000 1.407 10 D HN 0.666 nan 8.370 nan 0.000 0.591 11 H N 0.451 119.520 119.070 -0.002 0.000 2.748 11 H HA -0.184 4.372 4.556 -0.000 0.000 0.288 11 H C -1.140 174.193 175.328 0.008 0.000 0.819 11 H CA 0.798 56.846 56.048 0.000 0.000 0.921 11 H CB -0.470 29.295 29.762 0.005 0.000 1.550 11 H HN -0.021 nan 8.280 nan 0.000 0.301 12 K N 4.015 124.313 120.400 -0.170 0.000 2.619 12 K HA 0.104 4.424 4.320 0.000 0.000 0.251 12 K C -0.653 175.879 176.600 -0.114 0.000 0.987 12 K CA -0.795 55.441 56.287 -0.085 0.000 0.844 12 K CB 1.142 33.633 32.500 -0.015 0.000 1.237 12 K HN 0.649 nan 8.250 nan 0.000 0.447 13 H N 1.043 120.019 119.070 -0.156 0.000 2.964 13 H HA -0.014 4.542 4.556 0.000 0.000 0.368 13 H C 1.579 176.858 175.328 -0.082 0.000 1.212 13 H CA 1.566 57.539 56.048 -0.124 0.000 1.421 13 H CB 1.035 30.749 29.762 -0.081 0.000 1.385 13 H HN 0.803 nan 8.280 nan 0.000 0.614 14 A N 2.563 125.371 122.820 -0.020 0.000 1.891 14 A HA -0.299 4.021 4.320 0.000 0.000 0.221 14 A C 2.360 179.977 177.584 0.055 0.000 1.394 14 A CA 2.814 54.864 52.037 0.021 0.000 0.730 14 A CB -1.258 17.779 19.000 0.062 0.000 0.845 14 A HN 0.524 nan 8.150 nan 0.000 0.471 15 V N -0.525 119.445 119.914 0.094 0.000 2.951 15 V HA -0.113 4.007 4.120 0.000 0.000 0.255 15 V C 2.099 178.207 176.094 0.024 0.000 1.088 15 V CA 1.377 63.699 62.300 0.035 0.000 1.109 15 V CB -0.715 31.119 31.823 0.018 0.000 0.724 15 V HN 0.501 nan 8.190 nan 0.000 0.471 16 I N 1.134 121.737 120.570 0.055 0.000 3.010 16 I HA -0.138 4.032 4.170 0.000 0.000 0.271 16 I C 2.135 178.262 176.117 0.017 0.000 1.293 16 I CA 1.404 62.723 61.300 0.032 0.000 1.452 16 I CB -0.966 37.074 38.000 0.067 0.000 1.082 16 I HN 0.248 nan 8.210 nan 0.000 0.484 17 A N 0.015 122.841 122.820 0.009 0.000 1.919 17 A HA 0.179 4.499 4.320 0.000 0.000 0.211 17 A C 1.683 179.249 177.584 -0.029 0.000 1.310 17 A CA 0.307 52.337 52.037 -0.011 0.000 0.651 17 A CB -0.669 18.321 19.000 -0.017 0.000 0.996 17 A HN 0.241 nan 8.150 nan 0.000 0.479 18 L N 1.869 123.076 121.223 -0.027 0.000 2.711 18 L HA 0.015 4.355 4.340 0.000 0.000 0.242 18 L C 2.144 178.984 176.870 -0.051 0.000 1.153 18 L CA 1.592 56.410 54.840 -0.037 0.000 0.898 18 L CB -1.084 40.960 42.059 -0.025 0.000 1.044 18 L HN 0.644 nan 8.230 nan 0.000 0.437 19 T N -6.380 108.142 114.554 -0.053 0.000 2.866 19 T HA -0.035 4.315 4.350 0.000 0.000 0.250 19 T C 1.883 176.526 174.700 -0.095 0.000 1.033 19 T CA 0.831 62.896 62.100 -0.059 0.000 1.145 19 T CB -0.431 68.412 68.868 -0.042 0.000 0.866 19 T HN 0.140 nan 8.240 nan 0.000 0.434 20 S N 1.324 116.955 115.700 -0.115 0.000 2.584 20 S HA 0.212 4.682 4.470 0.000 0.000 0.240 20 S C 0.918 175.294 174.600 -0.373 0.000 0.975 20 S CA 0.035 58.127 58.200 -0.181 0.000 0.949 20 S CB -0.933 62.183 63.200 -0.139 0.000 0.761 20 S HN 0.481 nan 8.310 nan 0.000 0.536 21 I N 0.612 121.000 120.570 -0.303 0.000 3.246 21 I HA -0.087 4.083 4.170 0.000 0.000 0.280 21 I C 0.250 176.106 176.117 -0.436 0.000 1.239 21 I CA 0.233 61.304 61.300 -0.382 0.000 1.336 21 I CB 0.137 38.052 38.000 -0.141 0.000 1.383 21 I HN 0.170 nan 8.210 nan 0.000 0.617 22 Y N 1.294 121.612 120.300 0.030 0.000 2.801 22 Y HA 0.398 4.948 4.550 -0.000 0.000 0.318 22 Y C 1.170 177.100 175.900 0.049 0.000 1.073 22 Y CA -0.411 57.710 58.100 0.035 0.000 1.360 22 Y CB 0.156 38.634 38.460 0.030 0.000 1.220 22 Y HN 0.655 nan 8.280 nan 0.000 0.536 23 G N -0.564 108.308 108.800 0.119 0.000 4.247 23 G HA2 0.404 4.364 3.960 0.000 0.000 0.231 23 G HA3 0.404 4.364 3.960 0.000 0.000 0.231 23 G C -0.831 174.116 174.900 0.079 0.000 1.079 23 G CA 0.157 45.336 45.100 0.132 0.000 0.850 23 G HN 0.124 nan 8.290 nan 0.000 0.435 24 V N -2.426 117.503 119.914 0.024 0.000 3.023 24 V HA 0.888 5.008 4.120 0.000 0.000 0.294 24 V C 0.624 176.701 176.094 -0.029 0.000 1.324 24 V CA -0.198 62.093 62.300 -0.016 0.000 0.979 24 V CB 1.035 32.844 31.823 -0.024 0.000 1.093 24 V HN 0.367 nan 8.190 nan 0.000 0.434 25 G N 1.627 110.406 108.800 -0.035 0.000 3.199 25 G HA2 0.375 4.335 3.960 0.000 0.000 0.184 25 G HA3 0.375 4.335 3.960 0.000 0.000 0.184 25 G C 0.399 175.278 174.900 -0.034 0.000 1.974 25 G CA 0.326 45.407 45.100 -0.031 0.000 0.885 25 G HN 0.787 nan 8.290 nan 0.000 0.575 26 K N -0.875 119.506 120.400 -0.032 0.000 2.521 26 K HA 0.224 4.544 4.320 0.000 0.000 0.213 26 K C 1.898 178.481 176.600 -0.029 0.000 1.223 26 K CA 0.102 56.371 56.287 -0.029 0.000 1.013 26 K CB 1.161 33.646 32.500 -0.026 0.000 1.017 26 K HN 0.235 nan 8.250 nan 0.000 0.591 27 T N 0.952 115.485 114.554 -0.035 0.000 2.896 27 T HA 0.006 4.356 4.350 0.000 0.000 0.238 27 T C 1.591 176.268 174.700 -0.039 0.000 1.045 27 T CA 0.428 62.507 62.100 -0.036 0.000 1.248 27 T CB 0.005 68.849 68.868 -0.040 0.000 0.955 27 T HN -0.037 nan 8.240 nan 0.000 0.416 28 R N 1.693 122.161 120.500 -0.053 0.000 2.328 28 R HA 0.089 4.429 4.340 0.000 0.000 0.207 28 R C 2.453 178.728 176.300 -0.042 0.000 1.056 28 R CA 0.424 56.491 56.100 -0.055 0.000 1.016 28 R CB -0.855 29.393 30.300 -0.086 0.000 0.872 28 R HN 0.307 nan 8.270 nan 0.000 0.471 29 S N 0.130 115.807 115.700 -0.037 0.000 2.423 29 S HA -0.096 4.374 4.470 0.000 0.000 0.231 29 S C 1.765 176.354 174.600 -0.018 0.000 1.014 29 S CA 1.202 59.385 58.200 -0.027 0.000 0.965 29 S CB 0.091 63.274 63.200 -0.027 0.000 0.785 29 S HN 0.357 nan 8.310 nan 0.000 0.495 30 K N -0.295 120.094 120.400 -0.018 0.000 2.334 30 K HA 0.310 4.630 4.320 0.000 0.000 0.195 30 K C 1.903 178.495 176.600 -0.013 0.000 1.045 30 K CA 0.651 56.932 56.287 -0.010 0.000 1.004 30 K CB -0.180 32.315 32.500 -0.009 0.000 0.837 30 K HN 0.331 nan 8.250 nan 0.000 0.510 31 A N 1.428 124.236 122.820 -0.019 0.000 1.970 31 A HA -0.045 4.275 4.320 0.000 0.000 0.216 31 A C 1.873 179.446 177.584 -0.017 0.000 1.170 31 A CA 0.493 52.518 52.037 -0.020 0.000 0.645 31 A CB -0.313 18.670 19.000 -0.027 0.000 0.816 31 A HN 0.332 nan 8.150 nan 0.000 0.447 32 I N 0.241 120.800 120.570 -0.018 0.000 2.567 32 I HA -0.124 4.046 4.170 0.000 0.000 0.257 32 I C 1.553 177.664 176.117 -0.010 0.000 1.184 32 I CA 1.230 62.522 61.300 -0.013 0.000 1.451 32 I CB -0.469 37.523 38.000 -0.013 0.000 1.089 32 I HN 0.325 nan 8.210 nan 0.000 0.441 33 L N -0.025 121.192 121.223 -0.010 0.000 2.558 33 L HA 0.095 4.435 4.340 0.000 0.000 0.225 33 L C 2.362 179.227 176.870 -0.008 0.000 1.128 33 L CA 0.480 55.314 54.840 -0.009 0.000 0.868 33 L CB -0.593 41.461 42.059 -0.008 0.000 1.006 33 L HN 0.105 nan 8.230 nan 0.000 0.454 34 A N 0.318 123.133 122.820 -0.008 0.000 2.209 34 A HA 0.129 4.449 4.320 0.000 0.000 0.212 34 A C 2.405 179.985 177.584 -0.006 0.000 1.158 34 A CA 1.217 53.250 52.037 -0.007 0.000 0.742 34 A CB -0.210 18.785 19.000 -0.008 0.000 0.790 34 A HN 0.365 nan 8.150 nan 0.000 0.472 35 A N -0.007 122.809 122.820 -0.006 0.000 1.835 35 A HA 0.386 4.706 4.320 0.000 0.000 0.213 35 A C 2.086 179.667 177.584 -0.005 0.000 1.210 35 A CA 1.293 53.327 52.037 -0.005 0.000 0.605 35 A CB -0.799 18.199 19.000 -0.003 0.000 0.860 35 A HN 1.049 nan 8.150 nan 0.000 0.447 36 A N -0.930 121.886 122.820 -0.007 0.000 2.411 36 A HA 0.455 4.775 4.320 0.000 0.000 0.251 36 A C 1.404 178.982 177.584 -0.009 0.000 1.317 36 A CA 0.773 52.806 52.037 -0.008 0.000 0.904 36 A CB -1.386 17.609 19.000 -0.009 0.000 0.993 36 A HN 1.911 nan 8.150 nan 0.000 0.504 37 G N 0.456 109.251 108.800 -0.008 0.000 2.390 37 G HA2 -0.227 3.733 3.960 0.000 0.000 0.299 37 G HA3 -0.227 3.733 3.960 0.000 0.000 0.299 37 G C 0.070 174.964 174.900 -0.011 0.000 1.002 37 G CA 0.197 45.292 45.100 -0.008 0.000 0.979 37 G HN 0.393 nan 8.290 nan 0.000 0.513 38 I N 0.902 121.464 120.570 -0.013 0.000 2.664 38 I HA 0.235 4.405 4.170 0.000 0.000 0.284 38 I C 1.442 177.549 176.117 -0.017 0.000 1.154 38 I CA -0.006 61.282 61.300 -0.019 0.000 1.402 38 I CB -0.389 37.598 38.000 -0.021 0.000 1.395 38 I HN 0.516 nan 8.210 nan 0.000 0.545 39 A N 6.708 129.514 122.820 -0.023 0.000 2.561 39 A HA -0.003 4.317 4.320 0.000 0.000 0.251 39 A C 1.541 179.119 177.584 -0.010 0.000 1.062 39 A CA -0.139 51.888 52.037 -0.017 0.000 0.761 39 A CB -0.192 18.793 19.000 -0.026 0.000 0.986 39 A HN 0.835 nan 8.150 nan 0.000 0.510 40 E N 2.019 122.232 120.200 0.022 0.000 2.219 40 E HA -0.172 4.178 4.350 0.000 0.000 0.198 40 E C -0.240 176.457 176.600 0.161 0.000 0.998 40 E CA 1.199 57.640 56.400 0.069 0.000 0.818 40 E CB -0.114 29.621 29.700 0.059 0.000 0.741 40 E HN 0.690 nan 8.360 nan 0.000 0.477 41 D N 0.113 120.571 120.400 0.097 0.000 2.442 41 D HA 0.376 5.016 4.640 0.000 0.000 0.254 41 D C -0.367 175.828 176.300 -0.174 0.000 1.069 41 D CA -0.692 53.372 54.000 0.107 0.000 1.017 41 D CB 1.954 42.819 40.800 0.110 0.000 1.172 41 D HN -0.088 nan 8.370 nan 0.000 0.561 42 V N 0.460 120.222 119.914 -0.255 0.000 3.346 42 V HA -0.218 3.902 4.120 0.000 0.000 0.477 42 V C 0.489 176.316 176.094 -0.446 0.000 0.682 42 V CA 0.349 62.494 62.300 -0.258 0.000 2.016 42 V CB -0.894 30.845 31.823 -0.140 0.000 2.468 42 V HN 0.586 nan 8.190 nan 0.000 0.500 43 K N 4.179 124.331 120.400 -0.414 0.000 2.918 43 K HA 0.569 4.889 4.320 0.000 0.000 0.318 43 K C 0.487 176.918 176.600 -0.281 0.000 0.995 43 K CA -0.683 55.337 56.287 -0.446 0.000 1.187 43 K CB 0.510 32.673 32.500 -0.560 0.000 1.413 43 K HN 0.613 nan 8.250 nan 0.000 0.556 44 I N 2.400 122.805 120.570 -0.274 0.000 2.453 44 I HA -0.138 4.032 4.170 0.000 0.000 0.300 44 I C 0.654 176.732 176.117 -0.065 0.000 1.159 44 I CA 0.476 61.696 61.300 -0.134 0.000 1.379 44 I CB -0.650 37.300 38.000 -0.083 0.000 1.460 44 I HN 0.663 nan 8.210 nan 0.000 0.601 45 S N 3.459 119.124 115.700 -0.059 0.000 6.434 45 S HA 0.023 4.493 4.470 0.000 0.000 0.095 45 S C -0.032 174.550 174.600 -0.030 0.000 1.248 45 S CA -0.691 57.492 58.200 -0.027 0.000 1.312 45 S CB 0.321 63.511 63.200 -0.016 0.000 1.909 45 S HN 0.390 nan 8.310 nan 0.000 0.583 46 E N 3.033 123.211 120.200 -0.038 0.000 1.909 46 E HA 0.540 4.890 4.350 0.000 0.000 0.253 46 E C -0.377 176.203 176.600 -0.033 0.000 1.268 46 E CA 0.335 56.717 56.400 -0.031 0.000 0.999 46 E CB -0.229 29.451 29.700 -0.033 0.000 1.072 46 E HN 0.561 nan 8.360 nan 0.000 0.428 47 L N 0.652 121.860 121.223 -0.025 0.000 3.077 47 L HA 0.133 4.473 4.340 0.000 0.000 0.254 47 L C -1.367 175.493 176.870 -0.016 0.000 0.959 47 L CA -0.294 54.533 54.840 -0.023 0.000 1.030 47 L CB 1.881 43.922 42.059 -0.030 0.000 1.679 47 L HN 0.189 nan 8.230 nan 0.000 0.468 48 S N 2.781 118.474 115.700 -0.013 0.000 2.442 48 S HA 0.379 4.849 4.470 0.000 0.000 0.297 48 S C -0.387 174.208 174.600 -0.008 0.000 1.131 48 S CA -0.605 57.590 58.200 -0.009 0.000 1.092 48 S CB 0.929 64.125 63.200 -0.007 0.000 0.998 48 S HN 0.606 nan 8.310 nan 0.000 0.478 49 E N 3.260 123.456 120.200 -0.007 0.000 2.877 49 E HA 0.041 4.391 4.350 0.000 0.000 0.230 49 E C 1.015 177.612 176.600 -0.004 0.000 1.126 49 E CA 1.029 57.426 56.400 -0.005 0.000 0.946 49 E CB -0.144 29.554 29.700 -0.003 0.000 0.965 49 E HN 0.942 nan 8.360 nan 0.000 0.529 50 G N 2.744 111.541 108.800 -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 0.758 175.655 174.900 -0.006 0.000 0.790 50 G CA 0.143 45.240 45.100 -0.004 0.000 0.844 50 G HN 0.422 nan 8.290 nan 0.000 0.588 51 Q N -0.371 119.424 119.800 -0.009 0.000 2.316 51 Q HA 0.360 4.700 4.340 0.000 0.000 0.235 51 Q C 1.834 177.827 176.000 -0.012 0.000 0.863 51 Q CA 0.583 56.380 55.803 -0.010 0.000 0.939 51 Q CB 0.309 29.038 28.738 -0.014 0.000 1.108 51 Q HN 0.422 nan 8.270 nan 0.000 0.522 52 I N 0.854 121.417 120.570 -0.012 0.000 3.300 52 I HA -0.005 4.165 4.170 0.000 0.000 0.279 52 I C 0.463 176.576 176.117 -0.007 0.000 1.172 52 I CA 0.676 61.968 61.300 -0.012 0.000 1.431 52 I CB 0.555 38.546 38.000 -0.017 0.000 1.240 52 I HN 0.108 nan 8.210 nan 0.000 0.453 53 D N 0.399 120.796 120.400 -0.004 0.000 2.494 53 D HA -0.020 4.620 4.640 0.000 0.000 0.249 53 D C 1.033 177.333 176.300 0.000 0.000 1.223 53 D CA 0.973 54.972 54.000 -0.001 0.000 0.865 53 D CB -0.579 40.221 40.800 0.000 0.000 0.974 53 D HN 0.534 nan 8.370 nan 0.000 0.491 54 T N -3.801 110.752 114.554 -0.000 0.000 2.992 54 T HA 0.140 4.490 4.350 0.000 0.000 0.255 54 T C 1.698 176.400 174.700 0.002 0.000 0.938 54 T CA -0.295 61.805 62.100 0.001 0.000 0.895 54 T CB -0.393 68.475 68.868 -0.001 0.000 1.221 54 T HN 0.096 nan 8.240 nan 0.000 0.512 55 L N 1.012 122.235 121.223 0.000 0.000 2.591 55 L HA 0.282 4.622 4.340 0.000 0.000 0.228 55 L C 2.241 179.115 176.870 0.006 0.000 1.133 55 L CA -0.183 54.658 54.840 0.002 0.000 0.880 55 L CB -0.223 41.834 42.059 -0.003 0.000 1.033 55 L HN 0.056 nan 8.230 nan 0.000 0.450 56 R N 0.823 121.327 120.500 0.007 0.000 2.355 56 R HA -0.142 4.198 4.340 0.000 0.000 0.219 56 R C 1.267 177.578 176.300 0.018 0.000 1.107 56 R CA 1.109 57.216 56.100 0.012 0.000 1.021 56 R CB -0.496 29.811 30.300 0.012 0.000 0.852 56 R HN 0.606 nan 8.270 nan 0.000 0.475 57 D N -0.056 120.354 120.400 0.016 0.000 2.269 57 D HA -0.080 4.560 4.640 0.000 0.000 0.220 57 D C 1.082 177.396 176.300 0.024 0.000 0.962 57 D CA 0.303 54.316 54.000 0.020 0.000 0.884 57 D CB -0.580 40.229 40.800 0.016 0.000 1.023 57 D HN 0.025 nan 8.370 nan 0.000 0.484 58 E N 0.007 120.217 120.200 0.017 0.000 2.510 58 E HA -0.036 4.314 4.350 0.000 0.000 0.202 58 E C 1.609 178.219 176.600 0.017 0.000 1.072 58 E CA 0.179 56.588 56.400 0.015 0.000 0.883 58 E CB 0.231 29.935 29.700 0.006 0.000 0.818 58 E HN 0.274 nan 8.360 nan 0.000 0.548 59 V N -1.327 118.601 119.914 0.024 0.000 3.307 59 V HA 0.281 4.401 4.120 0.000 0.000 0.244 59 V C 1.446 177.573 176.094 0.055 0.000 1.196 59 V CA 0.932 63.249 62.300 0.028 0.000 1.132 59 V CB 0.589 32.424 31.823 0.019 0.000 0.875 59 V HN 0.208 nan 8.190 nan 0.000 0.468 60 A N -0.389 122.464 122.820 0.055 0.000 2.251 60 A HA 0.214 4.534 4.320 0.000 0.000 0.209 60 A C 1.194 178.831 177.584 0.088 0.000 1.187 60 A CA 0.052 52.130 52.037 0.069 0.000 0.823 60 A CB -0.322 18.706 19.000 0.046 0.000 0.846 60 A HN 0.492 nan 8.150 nan 0.000 0.486 61 K N 0.186 120.644 120.400 0.097 0.000 2.480 61 K HA 0.390 4.710 4.320 0.000 0.000 0.241 61 K C -1.293 175.443 176.600 0.227 0.000 1.261 61 K CA 0.137 56.492 56.287 0.113 0.000 1.193 61 K CB -0.572 31.978 32.500 0.082 0.000 1.598 61 K HN 0.400 nan 8.250 nan 0.000 0.278 62 F N -0.729 119.226 119.950 0.008 0.000 2.822 62 F HA -0.023 4.504 4.527 0.000 0.000 0.323 62 F C -1.008 174.799 175.800 0.012 0.000 1.133 62 F CA -1.332 56.673 58.000 0.010 0.000 0.941 62 F CB 0.834 39.840 39.000 0.010 0.000 1.263 62 F HN -0.080 nan 8.300 nan 0.000 0.451 63 V N 3.674 123.002 119.914 -0.976 0.000 2.416 63 V HA 0.401 4.521 4.120 0.000 0.000 0.267 63 V C -0.012 175.922 176.094 -0.266 0.000 1.007 63 V CA -0.225 61.714 62.300 -0.602 0.000 1.102 63 V CB -0.763 30.664 31.823 -0.660 0.000 1.035 63 V HN 0.643 nan 8.190 nan 0.000 0.473 64 V N 4.041 123.939 119.914 -0.027 0.000 3.561 64 V HA 0.293 4.413 4.120 0.000 0.000 0.290 64 V C 1.689 177.821 176.094 0.063 0.000 1.052 64 V CA -0.157 62.202 62.300 0.098 0.000 0.973 64 V CB 0.811 32.700 31.823 0.109 0.000 1.243 64 V HN 0.913 nan 8.190 nan 0.000 0.432 65 E N 1.380 121.640 120.200 0.100 0.000 2.464 65 E HA -0.372 3.978 4.350 0.000 0.000 0.250 65 E C 1.929 178.547 176.600 0.031 0.000 1.063 65 E CA 2.098 58.547 56.400 0.081 0.000 1.155 65 E CB -0.868 28.889 29.700 0.095 0.000 1.041 65 E HN 0.926 nan 8.360 nan 0.000 0.495 66 G N 0.592 109.402 108.800 0.016 0.000 2.459 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 66 G C 1.101 175.989 174.900 -0.020 0.000 1.183 66 G CA 1.361 46.458 45.100 -0.005 0.000 0.776 66 G HN 0.152 nan 8.290 nan 0.000 0.552 67 D N -0.436 119.941 120.400 -0.037 0.000 2.305 67 D HA 0.076 4.716 4.640 0.000 0.000 0.206 67 D C 2.346 178.601 176.300 -0.074 0.000 0.974 67 D CA -0.082 53.879 54.000 -0.065 0.000 0.871 67 D CB 0.129 40.870 40.800 -0.098 0.000 0.947 67 D HN 0.271 nan 8.370 nan 0.000 0.516 68 L N 0.284 121.472 121.223 -0.057 0.000 2.023 68 L HA -0.077 4.263 4.340 0.000 0.000 0.205 68 L C 1.343 178.210 176.870 -0.005 0.000 1.073 68 L CA 1.116 55.936 54.840 -0.033 0.000 0.745 68 L CB 0.155 42.237 42.059 0.038 0.000 0.900 68 L HN -0.164 nan 8.230 nan 0.000 0.435 69 R N -0.405 120.100 120.500 0.007 0.000 2.328 69 R HA -0.032 4.308 4.340 0.000 0.000 0.206 69 R C 1.727 178.021 176.300 -0.010 0.000 0.990 69 R CA 0.258 56.361 56.100 0.006 0.000 1.085 69 R CB -0.546 29.760 30.300 0.010 0.000 0.998 69 R HN 0.353 nan 8.270 nan 0.000 0.484 70 R N 0.071 120.559 120.500 -0.020 0.000 2.206 70 R HA 0.070 4.410 4.340 0.000 0.000 0.198 70 R C 0.760 177.043 176.300 -0.028 0.000 0.986 70 R CA 0.893 56.978 56.100 -0.025 0.000 1.029 70 R CB 0.426 30.706 30.300 -0.032 0.000 0.966 70 R HN 0.215 nan 8.270 nan 0.000 0.487 71 E N 0.216 120.398 120.200 -0.030 0.000 2.256 71 E HA 0.038 4.388 4.350 0.000 0.000 0.198 71 E C 1.792 178.377 176.600 -0.026 0.000 0.908 71 E CA 0.190 56.572 56.400 -0.030 0.000 0.915 71 E CB 0.140 29.819 29.700 -0.035 0.000 0.890 71 E HN 0.211 nan 8.360 nan 0.000 0.484 72 I N 0.883 121.442 120.570 -0.017 0.000 2.493 72 I HA -0.210 3.960 4.170 0.000 0.000 0.254 72 I C 2.237 178.336 176.117 -0.031 0.000 1.160 72 I CA 0.998 62.290 61.300 -0.014 0.000 1.445 72 I CB 0.168 38.174 38.000 0.010 0.000 1.086 72 I HN 0.042 nan 8.210 nan 0.000 0.433 73 S N 0.383 116.068 115.700 -0.025 0.000 2.446 73 S HA -0.138 4.332 4.470 0.000 0.000 0.225 73 S C 1.950 176.523 174.600 -0.045 0.000 1.016 73 S CA 0.860 59.041 58.200 -0.032 0.000 0.943 73 S CB -0.146 63.046 63.200 -0.013 0.000 0.786 73 S HN 0.496 nan 8.310 nan 0.000 0.508 74 M N 2.563 122.141 119.600 -0.038 0.000 2.267 74 M HA -0.070 4.410 4.480 0.000 0.000 0.263 74 M C 1.895 178.165 176.300 -0.050 0.000 1.063 74 M CA 2.163 57.440 55.300 -0.037 0.000 1.090 74 M CB -0.919 31.663 32.600 -0.030 0.000 1.392 74 M HN 0.407 nan 8.290 nan 0.000 0.422 75 S N -0.093 115.567 115.700 -0.067 0.000 2.419 75 S HA -0.090 4.380 4.470 0.000 0.000 0.233 75 S C 1.584 176.111 174.600 -0.122 0.000 1.016 75 S CA 1.190 59.338 58.200 -0.087 0.000 0.974 75 S CB -1.214 61.926 63.200 -0.101 0.000 0.786 75 S HN 0.676 nan 8.310 nan 0.000 0.492 76 I N 1.234 121.718 120.570 -0.144 0.000 3.607 76 I HA 0.221 4.391 4.170 0.000 0.000 0.303 76 I C 1.759 177.841 176.117 -0.059 0.000 1.261 76 I CA 0.269 61.487 61.300 -0.137 0.000 1.215 76 I CB -0.294 37.640 38.000 -0.110 0.000 1.043 76 I HN 0.254 nan 8.210 nan 0.000 0.465 77 K N 0.525 120.894 120.400 -0.051 0.000 2.503 77 K HA 0.069 4.389 4.320 0.000 0.000 0.153 77 K C 1.674 178.258 176.600 -0.026 0.000 1.954 77 K CA -0.001 56.268 56.287 -0.029 0.000 1.268 77 K CB 0.119 32.605 32.500 -0.023 0.000 2.075 77 K HN 0.092 nan 8.250 nan 0.000 0.552 78 R N 1.295 121.777 120.500 -0.031 0.000 2.062 78 R HA 0.156 4.496 4.340 0.000 0.000 0.226 78 R C 2.107 178.395 176.300 -0.020 0.000 1.125 78 R CA 0.924 57.010 56.100 -0.023 0.000 0.966 78 R CB -0.141 30.144 30.300 -0.024 0.000 0.861 78 R HN 0.107 nan 8.270 nan 0.000 0.433 79 L N 0.602 121.808 121.223 -0.029 0.000 2.353 79 L HA -0.100 4.240 4.340 0.000 0.000 0.220 79 L C 2.143 179.005 176.870 -0.012 0.000 1.133 79 L CA 0.824 55.653 54.840 -0.019 0.000 0.798 79 L CB -0.254 41.786 42.059 -0.032 0.000 0.922 79 L HN 0.237 nan 8.230 nan 0.000 0.445 80 M N -0.918 118.671 119.600 -0.018 0.000 2.618 80 M HA -0.044 4.436 4.480 0.000 0.000 0.240 80 M C 1.000 177.296 176.300 -0.006 0.000 1.123 80 M CA 0.266 55.559 55.300 -0.011 0.000 1.060 80 M CB -0.332 32.260 32.600 -0.014 0.000 1.535 80 M HN 0.090 nan 8.290 nan 0.000 0.507 81 D N 1.599 121.996 120.400 -0.005 0.000 2.191 81 D HA -0.141 4.499 4.640 0.000 0.000 0.190 81 D C 0.812 177.113 176.300 0.001 0.000 1.007 81 D CA 1.499 55.498 54.000 -0.002 0.000 0.865 81 D CB 0.057 40.856 40.800 -0.001 0.000 0.929 81 D HN 0.208 nan 8.370 nan 0.000 0.447 82 L N -2.395 118.831 121.223 0.005 0.000 2.606 82 L HA 0.503 4.843 4.340 0.000 0.000 0.255 82 L C 1.619 178.495 176.870 0.009 0.000 1.501 82 L CA -0.519 54.325 54.840 0.008 0.000 1.593 82 L CB -0.067 41.999 42.059 0.011 0.000 2.049 82 L HN -0.165 nan 8.230 nan 0.000 0.576 83 G N -0.685 108.123 108.800 0.014 0.000 3.562 83 G HA2 0.166 4.126 3.960 0.000 0.000 0.279 83 G HA3 0.166 4.126 3.960 0.000 0.000 0.279 83 G C 0.285 175.203 174.900 0.029 0.000 1.314 83 G CA -0.136 44.974 45.100 0.016 0.000 1.189 83 G HN 0.470 nan 8.290 nan 0.000 0.562 84 C N -0.445 118.875 119.300 0.034 0.000 2.796 84 C HA 0.071 4.531 4.460 0.000 0.000 0.394 84 C C 1.934 176.974 174.990 0.084 0.000 1.276 84 C CA -0.232 58.825 59.018 0.064 0.000 2.038 84 C CB 0.001 27.774 27.740 0.056 0.000 2.709 84 C HN 0.666 nan 8.230 nan 0.000 0.709 85 Y N 2.452 122.761 120.300 0.014 0.000 2.133 85 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 85 Y C 2.507 178.425 175.900 0.030 0.000 1.134 85 Y CA 2.404 60.515 58.100 0.019 0.000 1.133 85 Y CB -0.471 37.999 38.460 0.017 0.000 0.987 85 Y HN 0.790 nan 8.280 nan 0.000 0.502 86 R N 0.963 121.526 120.500 0.106 0.000 2.200 86 R HA -0.053 4.287 4.340 0.000 0.000 0.234 86 R C 1.887 178.162 176.300 -0.041 0.000 1.127 86 R CA 1.627 57.736 56.100 0.015 0.000 0.989 86 R CB -1.140 29.224 30.300 0.107 0.000 0.869 86 R HN 0.481 nan 8.270 nan 0.000 0.459 87 G N -1.303 107.476 108.800 -0.035 0.000 3.088 87 G HA2 0.118 4.078 3.960 0.000 0.000 0.217 87 G HA3 0.118 4.078 3.960 0.000 0.000 0.217 87 G C 0.804 175.673 174.900 -0.052 0.000 1.159 87 G CA -0.211 44.873 45.100 -0.028 0.000 0.760 87 G HN 0.319 nan 8.290 nan 0.000 0.550 88 L N -0.658 120.495 121.223 -0.116 0.000 2.808 88 L HA 0.444 4.784 4.340 0.000 0.000 0.246 88 L C 2.127 178.884 176.870 -0.189 0.000 1.153 88 L CA -0.139 54.628 54.840 -0.122 0.000 0.956 88 L CB 0.360 42.363 42.059 -0.093 0.000 1.270 88 L HN -0.002 nan 8.230 nan 0.000 0.528 89 R N -1.878 118.486 120.500 -0.227 0.000 3.275 89 R HA 0.120 4.460 4.340 0.000 0.000 0.154 89 R C 1.754 177.992 176.300 -0.104 0.000 0.843 89 R CA -0.039 55.925 56.100 -0.227 0.000 1.027 89 R CB -0.389 29.651 30.300 -0.434 0.000 1.423 89 R HN 0.139 nan 8.270 nan 0.000 0.530 90 H N 2.473 121.460 119.070 -0.139 0.000 2.489 90 H HA -0.079 4.477 4.556 0.000 0.000 0.295 90 H C 0.526 175.820 175.328 -0.057 0.000 1.082 90 H CA 1.584 57.588 56.048 -0.074 0.000 1.295 90 H CB 0.450 30.182 29.762 -0.050 0.000 1.380 90 H HN 0.048 nan 8.280 nan 0.000 0.548 91 R N -0.740 119.806 120.500 0.076 0.000 2.662 91 R HA 0.250 4.590 4.340 0.000 0.000 0.396 91 R C 1.135 177.430 176.300 -0.008 0.000 1.096 91 R CA -0.393 55.732 56.100 0.043 0.000 1.081 91 R CB 0.444 30.767 30.300 0.038 0.000 1.382 91 R HN -0.119 nan 8.270 nan 0.000 0.580 92 R N -0.573 119.906 120.500 -0.035 0.000 2.580 92 R HA 0.468 4.808 4.340 0.000 0.000 0.161 92 R C 0.828 177.100 176.300 -0.047 0.000 1.659 92 R CA 1.559 57.632 56.100 -0.045 0.000 1.325 92 R CB 0.105 30.366 30.300 -0.065 0.000 1.254 92 R HN 0.315 nan 8.270 nan 0.000 0.474 93 G N -0.403 108.359 108.800 -0.063 0.000 4.251 93 G HA2 0.157 4.117 3.960 0.000 0.000 0.147 93 G HA3 0.157 4.117 3.960 0.000 0.000 0.147 93 G C -0.992 173.868 174.900 -0.067 0.000 1.014 93 G CA -0.255 44.810 45.100 -0.058 0.000 0.831 93 G HN 0.064 nan 8.290 nan 0.000 0.539 94 L N 2.821 123.999 121.223 -0.076 0.000 2.362 94 L HA 0.576 4.916 4.340 0.000 0.000 0.275 94 L C -2.102 174.716 176.870 -0.086 0.000 0.998 94 L CA -2.138 52.662 54.840 -0.066 0.000 0.820 94 L CB 2.008 44.043 42.059 -0.040 0.000 1.270 94 L HN -0.141 nan 8.230 nan 0.000 0.415 95 P HA 0.036 nan 4.420 nan 0.000 0.273 95 P C 0.140 177.439 177.300 -0.002 0.000 1.258 95 P CA -0.081 62.978 63.100 -0.067 0.000 0.802 95 P CB 1.065 32.739 31.700 -0.043 0.000 1.040 96 V N -0.660 119.286 119.914 0.054 0.000 3.398 96 V HA 0.179 4.299 4.120 0.000 0.000 0.298 96 V C 2.044 178.220 176.094 0.135 0.000 1.496 96 V CA 0.116 62.514 62.300 0.164 0.000 1.044 96 V CB -0.554 31.424 31.823 0.258 0.000 0.880 96 V HN 0.517 nan 8.190 nan 0.000 0.443 97 R N 1.974 122.523 120.500 0.083 0.000 2.328 97 R HA 0.260 4.600 4.340 0.000 0.000 0.206 97 R C 0.868 177.198 176.300 0.051 0.000 0.990 97 R CA 0.800 56.939 56.100 0.065 0.000 1.085 97 R CB -0.348 29.980 30.300 0.047 0.000 0.998 97 R HN 0.518 nan 8.270 nan 0.000 0.484 98 G N 1.291 110.126 108.800 0.059 0.000 3.129 98 G HA2 -0.246 3.714 3.960 0.000 0.000 0.385 98 G HA3 -0.246 3.714 3.960 0.000 0.000 0.385 98 G C -0.978 173.941 174.900 0.033 0.000 1.046 98 G CA -0.036 45.091 45.100 0.044 0.000 0.933 98 G HN 0.432 nan 8.290 nan 0.000 0.424 99 Q N 0.365 120.186 119.800 0.034 0.000 2.430 99 Q HA 0.445 4.785 4.340 0.000 0.000 0.253 99 Q C 0.291 176.304 176.000 0.022 0.000 0.945 99 Q CA -0.990 54.826 55.803 0.022 0.000 0.964 99 Q CB 1.292 30.040 28.738 0.015 0.000 1.460 99 Q HN 1.028 nan 8.270 nan 0.000 0.428 100 R N 0.657 121.167 120.500 0.016 0.000 2.594 100 R HA 0.271 4.611 4.340 0.000 0.000 0.272 100 R C 0.855 177.162 176.300 0.010 0.000 1.074 100 R CA 0.444 56.553 56.100 0.014 0.000 1.105 100 R CB 0.419 30.726 30.300 0.011 0.000 1.008 100 R HN 0.685 nan 8.270 nan 0.000 0.472 101 T N -0.956 113.604 114.554 0.011 0.000 3.009 101 T HA 0.004 4.354 4.350 0.000 0.000 0.258 101 T C 1.278 175.980 174.700 0.003 0.000 1.063 101 T CA 0.401 62.504 62.100 0.006 0.000 1.139 101 T CB -0.138 68.735 68.868 0.007 0.000 0.890 101 T HN 0.618 nan 8.240 nan 0.000 0.471 102 K N 1.148 121.551 120.400 0.005 0.000 2.066 102 K HA -0.107 4.213 4.320 0.000 0.000 0.221 102 K C 0.579 177.180 176.600 0.001 0.000 1.056 102 K CA 1.851 58.141 56.287 0.003 0.000 0.950 102 K CB -0.437 32.066 32.500 0.004 0.000 0.726 102 K HN 0.403 nan 8.250 nan 0.000 0.456 103 T N -0.476 114.078 114.554 0.001 0.000 2.865 103 T HA 0.251 4.601 4.350 0.000 0.000 0.294 103 T C -1.157 173.543 174.700 -0.001 0.000 1.119 103 T CA -0.919 61.181 62.100 -0.000 0.000 1.007 103 T CB 1.554 70.422 68.868 0.000 0.000 1.225 103 T HN 0.233 nan 8.240 nan 0.000 0.515 104 N N 0.411 119.110 118.700 -0.002 0.000 2.725 104 N HA -0.117 4.623 4.740 0.000 0.000 0.256 104 N C -0.446 175.061 175.510 -0.006 0.000 1.087 104 N CA 0.693 53.741 53.050 -0.003 0.000 0.690 104 N CB -1.203 37.283 38.487 -0.002 0.000 0.891 104 N HN 0.861 nan 8.380 nan 0.000 0.553 105 A N 0.453 123.268 122.820 -0.008 0.000 3.213 105 A HA 0.329 4.649 4.320 0.000 0.000 0.308 105 A C 1.412 178.988 177.584 -0.013 0.000 1.177 105 A CA -0.481 51.549 52.037 -0.013 0.000 1.010 105 A CB 0.395 19.387 19.000 -0.014 0.000 1.092 105 A HN 0.216 nan 8.150 nan 0.000 0.583 106 R N -0.585 119.909 120.500 -0.011 0.000 2.103 106 R HA 0.049 4.389 4.340 0.000 0.000 0.212 106 R C 0.825 177.118 176.300 -0.012 0.000 1.107 106 R CA 1.398 57.492 56.100 -0.010 0.000 1.025 106 R CB -0.872 29.425 30.300 -0.006 0.000 0.929 106 R HN 0.392 nan 8.270 nan 0.000 0.456 107 T N 1.373 115.919 114.554 -0.012 0.000 3.252 107 T HA 0.094 4.444 4.350 0.000 0.000 0.250 107 T C 1.133 175.818 174.700 -0.025 0.000 1.123 107 T CA 0.568 62.660 62.100 -0.014 0.000 1.006 107 T CB 0.091 68.953 68.868 -0.010 0.000 0.992 107 T HN 0.009 nan 8.240 nan 0.000 0.547 108 R N 1.284 121.766 120.500 -0.029 0.000 3.815 108 R HA 0.369 4.709 4.340 0.000 0.000 0.133 108 R C 1.245 177.520 176.300 -0.041 0.000 1.740 108 R CA 0.161 56.234 56.100 -0.045 0.000 1.270 108 R CB -0.144 30.127 30.300 -0.049 0.000 1.340 108 R HN -0.091 nan 8.270 nan 0.000 0.449 109 K N 0.723 121.102 120.400 -0.034 0.000 2.574 109 K HA 0.199 4.519 4.320 0.000 0.000 0.193 109 K C 0.416 177.003 176.600 -0.022 0.000 1.035 109 K CA 0.656 56.925 56.287 -0.029 0.000 0.982 109 K CB 0.053 32.539 32.500 -0.024 0.000 0.795 109 K HN 0.547 nan 8.250 nan 0.000 0.491 110 G N 1.210 109.998 108.800 -0.020 0.000 2.508 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 110 G C -2.638 172.255 174.900 -0.011 0.000 1.287 110 G CA -0.664 44.427 45.100 -0.014 0.000 0.916 110 G HN -0.026 nan 8.290 nan 0.000 0.574 111 P HA 0.172 nan 4.420 nan 0.000 0.281 111 P C 0.316 177.612 177.300 -0.007 0.000 1.274 111 P CA 0.176 63.273 63.100 -0.006 0.000 0.794 111 P CB 0.063 31.760 31.700 -0.005 0.000 1.201 112 R N -0.819 119.678 120.500 -0.005 0.000 3.541 112 R HA 0.174 4.514 4.340 0.000 0.000 0.277 112 R C 0.052 176.349 176.300 -0.005 0.000 1.539 112 R CA -0.501 55.596 56.100 -0.005 0.000 1.338 112 R CB -0.591 29.707 30.300 -0.004 0.000 1.343 112 R HN 0.216 nan 8.270 nan 0.000 0.623 113 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