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 3i21_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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 R N -0.105 120.402 120.500 0.012 0.000 2.223 2 R HA 0.552 4.892 4.340 0.000 0.000 0.198 2 R C 1.252 177.560 176.300 0.015 0.000 0.984 2 R CA 1.096 57.205 56.100 0.016 0.000 1.018 2 R CB -0.543 29.769 30.300 0.020 0.000 0.945 2 R HN 0.795 nan 8.270 nan 0.000 0.479 3 I N -2.188 118.389 120.570 0.012 0.000 4.833 3 I HA -0.470 3.700 4.170 0.000 0.000 0.040 3 I C 0.887 177.014 176.117 0.016 0.000 0.633 3 I CA 1.872 63.179 61.300 0.011 0.000 0.488 3 I CB -1.215 36.789 38.000 0.006 0.000 0.496 3 I HN 0.219 nan 8.210 nan 0.000 0.152 4 A N -0.212 122.620 122.820 0.020 0.000 2.408 4 A HA 0.549 4.869 4.320 0.000 0.000 0.195 4 A C 0.794 178.400 177.584 0.038 0.000 2.215 4 A CA 0.523 52.577 52.037 0.028 0.000 1.224 4 A CB -0.392 18.626 19.000 0.029 0.000 0.924 4 A HN 1.113 nan 8.150 nan 0.000 0.450 5 G N 0.779 109.600 108.800 0.034 0.000 4.044 5 G HA2 0.504 4.464 3.960 0.000 0.000 0.297 5 G HA3 0.504 4.464 3.960 0.000 0.000 0.297 5 G C 0.731 175.668 174.900 0.063 0.000 1.101 5 G CA 0.262 45.391 45.100 0.047 0.000 0.884 5 G HN 1.532 nan 8.290 nan 0.000 0.538 6 I N -2.666 117.938 120.570 0.057 0.000 6.043 6 I HA -0.261 3.909 4.170 0.000 0.000 0.132 6 I C -1.014 175.137 176.117 0.056 0.000 1.696 6 I CA 0.098 61.433 61.300 0.059 0.000 2.423 6 I CB -2.508 35.536 38.000 0.073 0.000 3.182 6 I HN 0.119 nan 8.210 nan 0.000 0.278 7 N N 0.884 119.606 118.700 0.038 0.000 2.284 7 N HA 0.829 5.569 4.740 0.000 0.000 0.300 7 N C -0.101 175.419 175.510 0.016 0.000 1.047 7 N CA -0.655 52.410 53.050 0.027 0.000 0.821 7 N CB 1.536 40.027 38.487 0.006 0.000 1.337 7 N HN 0.364 nan 8.380 nan 0.000 0.482 8 I N 0.676 121.257 120.570 0.018 0.000 3.114 8 I HA 0.254 4.424 4.170 0.000 0.000 0.326 8 I C -2.044 174.084 176.117 0.018 0.000 1.510 8 I CA -0.895 60.415 61.300 0.016 0.000 0.918 8 I CB 0.417 38.428 38.000 0.018 0.000 1.561 8 I HN 0.313 nan 8.210 nan 0.000 0.565 9 P HA 0.444 nan 4.420 nan 0.000 0.297 9 P C -0.805 176.511 177.300 0.027 0.000 1.303 9 P CA 0.109 63.223 63.100 0.024 0.000 0.753 9 P CB 1.218 32.930 31.700 0.021 0.000 1.281 10 D N -3.475 116.953 120.400 0.046 0.000 2.570 10 D HA 0.297 4.937 4.640 0.000 0.000 0.244 10 D C -0.880 175.494 176.300 0.124 0.000 1.178 10 D CA 0.107 54.143 54.000 0.060 0.000 0.881 10 D CB 0.751 41.584 40.800 0.055 0.000 1.453 10 D HN 0.722 nan 8.370 nan 0.000 0.447 11 H N 0.765 119.825 119.070 -0.017 0.000 3.302 11 H HA -0.143 4.413 4.556 0.000 0.000 0.341 11 H C -1.490 173.828 175.328 -0.015 0.000 1.049 11 H CA 0.635 56.670 56.048 -0.023 0.000 1.073 11 H CB -0.685 29.067 29.762 -0.017 0.000 1.565 11 H HN 0.094 nan 8.280 nan 0.000 0.375 12 K N 3.371 123.590 120.400 -0.301 0.000 2.557 12 K HA 0.206 4.526 4.320 0.000 0.000 0.257 12 K C -0.462 176.036 176.600 -0.170 0.000 0.933 12 K CA -0.800 55.323 56.287 -0.272 0.000 0.820 12 K CB 1.490 33.913 32.500 -0.129 0.000 1.330 12 K HN 0.633 nan 8.250 nan 0.000 0.432 13 H N 0.306 119.265 119.070 -0.185 0.000 2.639 13 H HA 0.188 4.744 4.556 0.000 0.000 0.373 13 H C 1.476 176.757 175.328 -0.078 0.000 1.372 13 H CA 1.112 57.093 56.048 -0.112 0.000 1.448 13 H CB 1.236 30.942 29.762 -0.094 0.000 1.544 13 H HN 0.784 nan 8.280 nan 0.000 0.615 14 A N 1.140 124.122 122.820 0.270 0.000 1.953 14 A HA -0.264 4.056 4.320 0.000 0.000 0.212 14 A C 2.409 180.018 177.584 0.043 0.000 1.250 14 A CA 2.531 54.637 52.037 0.116 0.000 0.726 14 A CB -1.264 17.811 19.000 0.125 0.000 0.837 14 A HN 0.501 nan 8.150 nan 0.000 0.481 15 V N -0.137 119.784 119.914 0.012 0.000 2.261 15 V HA -0.265 3.855 4.120 0.000 0.000 0.246 15 V C 2.414 178.492 176.094 -0.026 0.000 1.047 15 V CA 2.168 64.454 62.300 -0.022 0.000 1.015 15 V CB -1.067 30.728 31.823 -0.047 0.000 0.642 15 V HN 0.537 nan 8.190 nan 0.000 0.446 16 I N 1.210 121.766 120.570 -0.022 0.000 2.479 16 I HA -0.279 3.891 4.170 0.000 0.000 0.258 16 I C 2.449 178.547 176.117 -0.031 0.000 1.165 16 I CA 1.654 62.938 61.300 -0.026 0.000 1.422 16 I CB -1.024 36.970 38.000 -0.010 0.000 1.087 16 I HN 0.243 nan 8.210 nan 0.000 0.441 17 A N 0.347 123.153 122.820 -0.023 0.000 1.828 17 A HA -0.118 4.202 4.320 0.000 0.000 0.215 17 A C 2.031 179.583 177.584 -0.052 0.000 1.203 17 A CA 1.534 53.547 52.037 -0.041 0.000 0.614 17 A CB -0.938 18.043 19.000 -0.032 0.000 0.844 17 A HN 0.315 nan 8.150 nan 0.000 0.445 18 L N 0.906 122.101 121.223 -0.048 0.000 2.478 18 L HA -0.052 4.288 4.340 0.000 0.000 0.223 18 L C 2.669 179.494 176.870 -0.076 0.000 1.140 18 L CA 1.812 56.616 54.840 -0.059 0.000 0.842 18 L CB -1.122 40.911 42.059 -0.043 0.000 0.953 18 L HN 0.691 nan 8.230 nan 0.000 0.452 19 T N -4.017 110.497 114.554 -0.067 0.000 2.565 19 T HA -0.269 4.081 4.350 0.000 0.000 0.265 19 T C 1.605 176.249 174.700 -0.092 0.000 1.082 19 T CA 1.854 63.913 62.100 -0.068 0.000 1.173 19 T CB -0.878 67.956 68.868 -0.055 0.000 0.864 19 T HN 0.231 nan 8.240 nan 0.000 0.425 20 S N 1.623 117.255 115.700 -0.113 0.000 2.942 20 S HA 0.368 4.838 4.470 0.000 0.000 0.244 20 S C 0.319 174.716 174.600 -0.339 0.000 1.011 20 S CA -0.234 57.868 58.200 -0.163 0.000 1.102 20 S CB -0.997 62.130 63.200 -0.121 0.000 0.812 20 S HN 0.432 nan 8.310 nan 0.000 0.486 21 I N 1.293 121.687 120.570 -0.294 0.000 2.385 21 I HA 0.192 4.362 4.170 0.000 0.000 0.294 21 I C 0.180 176.119 176.117 -0.297 0.000 0.988 21 I CA -0.783 60.281 61.300 -0.393 0.000 1.265 21 I CB 1.100 38.991 38.000 -0.181 0.000 1.388 21 I HN 0.245 nan 8.210 nan 0.000 0.480 22 Y N 3.903 124.219 120.300 0.027 0.000 2.584 22 Y HA 0.105 4.655 4.550 0.000 0.000 0.317 22 Y C 1.748 177.679 175.900 0.052 0.000 1.208 22 Y CA -0.178 57.942 58.100 0.034 0.000 1.299 22 Y CB -0.471 38.007 38.460 0.029 0.000 1.047 22 Y HN 0.687 nan 8.280 nan 0.000 0.506 23 G N -0.878 107.995 108.800 0.122 0.000 3.146 23 G HA2 0.399 4.359 3.960 0.000 0.000 0.238 23 G HA3 0.399 4.359 3.960 0.000 0.000 0.238 23 G C -0.250 174.711 174.900 0.100 0.000 1.022 23 G CA 0.421 45.607 45.100 0.144 0.000 0.880 23 G HN 0.128 nan 8.290 nan 0.000 0.533 24 V N -2.906 117.024 119.914 0.026 0.000 3.159 24 V HA 0.971 5.091 4.120 0.000 0.000 0.308 24 V C 0.540 176.611 176.094 -0.038 0.000 1.190 24 V CA -0.229 62.056 62.300 -0.026 0.000 1.037 24 V CB 1.229 33.028 31.823 -0.039 0.000 1.060 24 V HN 0.213 nan 8.190 nan 0.000 0.437 25 G N 0.224 108.990 108.800 -0.056 0.000 3.434 25 G HA2 0.475 4.435 3.960 0.000 0.000 0.197 25 G HA3 0.475 4.435 3.960 0.000 0.000 0.197 25 G C 0.173 175.043 174.900 -0.050 0.000 1.559 25 G CA -0.044 45.028 45.100 -0.047 0.000 0.852 25 G HN 0.708 nan 8.290 nan 0.000 0.682 26 K N -0.825 119.546 120.400 -0.049 0.000 2.481 26 K HA 0.214 4.534 4.320 0.000 0.000 0.210 26 K C 1.892 178.463 176.600 -0.049 0.000 1.161 26 K CA 0.170 56.429 56.287 -0.047 0.000 1.023 26 K CB 1.170 33.646 32.500 -0.040 0.000 0.971 26 K HN 0.295 nan 8.250 nan 0.000 0.577 27 T N 0.703 115.225 114.554 -0.055 0.000 2.967 27 T HA 0.013 4.363 4.350 0.000 0.000 0.238 27 T C 1.628 176.293 174.700 -0.058 0.000 1.024 27 T CA 0.354 62.421 62.100 -0.054 0.000 1.234 27 T CB -0.009 68.825 68.868 -0.057 0.000 0.931 27 T HN -0.045 nan 8.240 nan 0.000 0.417 28 R N 1.516 121.971 120.500 -0.075 0.000 2.237 28 R HA 0.083 4.423 4.340 0.000 0.000 0.219 28 R C 2.568 178.832 176.300 -0.061 0.000 1.080 28 R CA 0.631 56.685 56.100 -0.075 0.000 0.995 28 R CB -0.882 29.351 30.300 -0.111 0.000 0.875 28 R HN 0.323 nan 8.270 nan 0.000 0.462 29 S N 0.366 116.030 115.700 -0.060 0.000 2.419 29 S HA -0.143 4.327 4.470 0.000 0.000 0.235 29 S C 1.806 176.384 174.600 -0.037 0.000 1.019 29 S CA 1.534 59.705 58.200 -0.048 0.000 0.982 29 S CB 0.047 63.218 63.200 -0.050 0.000 0.789 29 S HN 0.379 nan 8.310 nan 0.000 0.490 30 K N -0.164 120.213 120.400 -0.039 0.000 2.242 30 K HA 0.299 4.619 4.320 0.000 0.000 0.200 30 K C 1.953 178.537 176.600 -0.027 0.000 1.050 30 K CA 0.713 56.982 56.287 -0.031 0.000 0.981 30 K CB -0.289 32.190 32.500 -0.035 0.000 0.795 30 K HN 0.305 nan 8.250 nan 0.000 0.477 31 A N 1.397 124.198 122.820 -0.032 0.000 2.119 31 A HA -0.046 4.274 4.320 0.000 0.000 0.217 31 A C 1.880 179.451 177.584 -0.023 0.000 1.153 31 A CA 0.560 52.580 52.037 -0.028 0.000 0.692 31 A CB -0.378 18.601 19.000 -0.035 0.000 0.799 31 A HN 0.381 nan 8.150 nan 0.000 0.458 32 I N -0.155 120.400 120.570 -0.024 0.000 2.617 32 I HA -0.090 4.080 4.170 0.000 0.000 0.256 32 I C 1.785 177.896 176.117 -0.010 0.000 1.167 32 I CA 1.107 62.397 61.300 -0.016 0.000 1.469 32 I CB -0.396 37.594 38.000 -0.017 0.000 1.098 32 I HN 0.336 nan 8.210 nan 0.000 0.436 33 L N 0.618 121.835 121.223 -0.010 0.000 2.313 33 L HA 0.001 4.341 4.340 0.000 0.000 0.214 33 L C 2.413 179.280 176.870 -0.004 0.000 1.119 33 L CA 0.807 55.644 54.840 -0.005 0.000 0.809 33 L CB -0.730 41.328 42.059 -0.001 0.000 0.933 33 L HN 0.139 nan 8.230 nan 0.000 0.449 34 A N -0.033 122.782 122.820 -0.008 0.000 2.235 34 A HA 0.251 4.571 4.320 0.000 0.000 0.208 34 A C 2.289 179.870 177.584 -0.006 0.000 1.172 34 A CA 1.057 53.089 52.037 -0.008 0.000 0.786 34 A CB -0.363 18.630 19.000 -0.011 0.000 0.804 34 A HN 0.360 nan 8.150 nan 0.000 0.479 35 A N -0.860 121.957 122.820 -0.004 0.000 1.956 35 A HA 0.524 4.844 4.320 0.000 0.000 0.212 35 A C 1.839 179.422 177.584 -0.001 0.000 1.188 35 A CA 1.083 53.118 52.037 -0.002 0.000 0.675 35 A CB -0.201 18.799 19.000 -0.001 0.000 0.845 35 A HN 1.006 nan 8.150 nan 0.000 0.455 36 A N -1.355 121.465 122.820 -0.000 0.000 2.574 36 A HA 0.476 4.796 4.320 0.000 0.000 0.283 36 A C 1.462 179.047 177.584 0.001 0.000 1.270 36 A CA 0.789 52.826 52.037 0.001 0.000 0.945 36 A CB -0.938 18.063 19.000 0.001 0.000 1.127 36 A HN 1.690 nan 8.150 nan 0.000 0.522 37 G N 0.517 109.317 108.800 0.000 0.000 2.269 37 G HA2 -0.265 3.695 3.960 0.000 0.000 0.277 37 G HA3 -0.265 3.695 3.960 0.000 0.000 0.277 37 G C 0.255 175.157 174.900 0.003 0.000 1.008 37 G CA 0.340 45.441 45.100 0.001 0.000 0.774 37 G HN 0.476 nan 8.290 nan 0.000 0.511 38 I N 1.015 121.587 120.570 0.004 0.000 3.015 38 I HA 0.099 4.269 4.170 0.000 0.000 0.309 38 I C 1.553 177.679 176.117 0.014 0.000 1.229 38 I CA 0.427 61.732 61.300 0.008 0.000 1.430 38 I CB -1.214 36.791 38.000 0.008 0.000 1.347 38 I HN 0.578 nan 8.210 nan 0.000 0.544 39 A N 6.585 129.414 122.820 0.016 0.000 2.584 39 A HA -0.049 4.271 4.320 0.000 0.000 0.239 39 A C 1.579 179.190 177.584 0.045 0.000 1.043 39 A CA 0.248 52.299 52.037 0.025 0.000 0.756 39 A CB -0.146 18.868 19.000 0.023 0.000 0.963 39 A HN 0.849 nan 8.150 nan 0.000 0.511 40 E N 2.203 122.426 120.200 0.038 0.000 2.086 40 E HA -0.214 4.136 4.350 0.000 0.000 0.200 40 E C 0.021 176.692 176.600 0.118 0.000 1.012 40 E CA 1.447 57.871 56.400 0.042 0.000 0.812 40 E CB -0.267 29.441 29.700 0.012 0.000 0.743 40 E HN 0.732 nan 8.360 nan 0.000 0.453 41 D N 0.231 120.716 120.400 0.143 0.000 2.478 41 D HA 0.297 4.937 4.640 0.000 0.000 0.269 41 D C -0.115 176.262 176.300 0.128 0.000 1.232 41 D CA -0.353 53.812 54.000 0.276 0.000 1.059 41 D CB 1.383 42.271 40.800 0.148 0.000 1.104 41 D HN -0.031 nan 8.370 nan 0.000 0.566 42 V N 0.334 120.218 119.914 -0.051 0.000 3.419 42 V HA -0.230 3.890 4.120 0.000 0.000 0.488 42 V C 0.656 176.539 176.094 -0.351 0.000 0.682 42 V CA 0.509 62.696 62.300 -0.188 0.000 2.031 42 V CB -0.748 31.035 31.823 -0.067 0.000 2.473 42 V HN 0.569 nan 8.190 nan 0.000 0.503 43 K N 4.409 124.547 120.400 -0.437 0.000 2.976 43 K HA 0.523 4.843 4.320 0.000 0.000 0.335 43 K C 0.443 176.950 176.600 -0.155 0.000 0.990 43 K CA -0.435 55.636 56.287 -0.361 0.000 1.231 43 K CB 0.418 32.704 32.500 -0.356 0.000 1.331 43 K HN 0.621 nan 8.250 nan 0.000 0.556 44 I N 2.250 122.757 120.570 -0.105 0.000 2.357 44 I HA -0.094 4.076 4.170 0.000 0.000 0.300 44 I C 0.613 176.717 176.117 -0.021 0.000 1.159 44 I CA 0.264 61.536 61.300 -0.046 0.000 1.339 44 I CB -0.454 37.531 38.000 -0.025 0.000 1.458 44 I HN 0.629 nan 8.210 nan 0.000 0.577 45 S N 3.172 118.856 115.700 -0.027 0.000 6.462 45 S HA 0.029 4.499 4.470 0.000 0.000 0.096 45 S C -0.037 174.554 174.600 -0.016 0.000 1.299 45 S CA -0.688 57.503 58.200 -0.016 0.000 1.233 45 S CB 0.246 63.437 63.200 -0.015 0.000 1.853 45 S HN 0.389 nan 8.310 nan 0.000 0.591 46 E N 3.242 123.430 120.200 -0.020 0.000 2.030 46 E HA 0.401 4.751 4.350 0.000 0.000 0.267 46 E C -0.308 176.285 176.600 -0.012 0.000 1.172 46 E CA 0.387 56.778 56.400 -0.015 0.000 1.080 46 E CB -0.697 28.993 29.700 -0.016 0.000 1.080 46 E HN 0.571 nan 8.360 nan 0.000 0.446 47 L N -0.010 121.208 121.223 -0.009 0.000 2.735 47 L HA 0.212 4.552 4.340 0.000 0.000 0.258 47 L C -1.193 175.674 176.870 -0.005 0.000 0.920 47 L CA -0.363 54.473 54.840 -0.007 0.000 0.958 47 L CB 2.101 44.155 42.059 -0.009 0.000 1.499 47 L HN 0.113 nan 8.230 nan 0.000 0.441 48 S N 2.575 118.273 115.700 -0.003 0.000 2.508 48 S HA 0.407 4.877 4.470 0.000 0.000 0.284 48 S C -0.411 174.188 174.600 -0.001 0.000 1.192 48 S CA -0.601 57.598 58.200 -0.002 0.000 1.070 48 S CB 0.888 64.087 63.200 -0.001 0.000 1.004 48 S HN 0.635 nan 8.310 nan 0.000 0.493 49 E N 2.804 123.004 120.200 -0.000 0.000 2.463 49 E HA 0.240 4.590 4.350 0.000 0.000 0.248 49 E C 0.973 177.574 176.600 0.001 0.000 1.106 49 E CA 0.770 57.171 56.400 0.000 0.000 0.946 49 E CB 0.339 30.039 29.700 0.001 0.000 0.971 49 E HN 0.964 nan 8.360 nan 0.000 0.478 50 G N 2.989 111.790 108.800 0.001 0.000 3.272 50 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 50 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 50 G C 0.788 175.689 174.900 0.001 0.000 0.952 50 G CA 0.107 45.208 45.100 0.001 0.000 0.833 50 G HN 0.442 nan 8.290 nan 0.000 0.608 51 Q N -0.598 119.203 119.800 0.000 0.000 2.394 51 Q HA 0.356 4.696 4.340 0.000 0.000 0.218 51 Q C 2.067 178.067 176.000 0.000 0.000 0.907 51 Q CA 0.999 56.802 55.803 0.000 0.000 0.919 51 Q CB 0.162 28.899 28.738 -0.001 0.000 1.051 51 Q HN 0.464 nan 8.270 nan 0.000 0.538 52 I N 0.940 121.510 120.570 -0.000 0.000 3.172 52 I HA -0.042 4.128 4.170 0.000 0.000 0.278 52 I C 0.489 176.607 176.117 0.002 0.000 1.174 52 I CA 0.660 61.960 61.300 -0.000 0.000 1.445 52 I CB 0.408 38.406 38.000 -0.002 0.000 1.175 52 I HN 0.108 nan 8.210 nan 0.000 0.447 53 D N 0.170 120.571 120.400 0.002 0.000 2.348 53 D HA -0.065 4.575 4.640 0.000 0.000 0.248 53 D C 1.220 177.523 176.300 0.005 0.000 1.142 53 D CA 1.058 55.060 54.000 0.004 0.000 0.904 53 D CB -0.686 40.117 40.800 0.004 0.000 0.901 53 D HN 0.524 nan 8.370 nan 0.000 0.523 54 T N -3.415 111.142 114.554 0.004 0.000 2.958 54 T HA 0.172 4.522 4.350 0.000 0.000 0.256 54 T C 1.679 176.383 174.700 0.006 0.000 0.983 54 T CA -0.340 61.763 62.100 0.005 0.000 0.924 54 T CB -0.255 68.615 68.868 0.004 0.000 1.136 54 T HN 0.076 nan 8.240 nan 0.000 0.506 55 L N 0.924 122.150 121.223 0.005 0.000 2.591 55 L HA 0.273 4.613 4.340 0.000 0.000 0.228 55 L C 2.291 179.166 176.870 0.008 0.000 1.133 55 L CA -0.181 54.663 54.840 0.005 0.000 0.880 55 L CB -0.129 41.932 42.059 0.003 0.000 1.033 55 L HN 0.078 nan 8.230 nan 0.000 0.450 56 R N 0.607 121.113 120.500 0.009 0.000 2.189 56 R HA -0.124 4.216 4.340 0.000 0.000 0.223 56 R C 1.453 177.763 176.300 0.017 0.000 1.092 56 R CA 1.239 57.346 56.100 0.013 0.000 0.989 56 R CB -0.511 29.797 30.300 0.012 0.000 0.876 56 R HN 0.565 nan 8.270 nan 0.000 0.457 57 D N 0.542 120.951 120.400 0.016 0.000 2.107 57 D HA -0.117 4.523 4.640 0.000 0.000 0.204 57 D C 1.527 177.841 176.300 0.024 0.000 0.978 57 D CA 0.569 54.580 54.000 0.019 0.000 0.852 57 D CB -0.711 40.098 40.800 0.016 0.000 1.008 57 D HN 0.025 nan 8.370 nan 0.000 0.458 58 E N 0.001 120.212 120.200 0.018 0.000 2.169 58 E HA -0.183 4.167 4.350 0.000 0.000 0.202 58 E C 2.024 178.638 176.600 0.023 0.000 1.016 58 E CA 1.070 57.481 56.400 0.018 0.000 0.817 58 E CB -0.274 29.431 29.700 0.009 0.000 0.736 58 E HN 0.250 nan 8.360 nan 0.000 0.462 59 V N -0.261 119.667 119.914 0.023 0.000 2.446 59 V HA -0.058 4.062 4.120 0.000 0.000 0.244 59 V C 1.916 178.045 176.094 0.059 0.000 1.039 59 V CA 1.656 63.973 62.300 0.029 0.000 1.045 59 V CB -0.223 31.612 31.823 0.019 0.000 0.681 59 V HN 0.331 nan 8.190 nan 0.000 0.459 60 A N 0.025 122.877 122.820 0.054 0.000 2.076 60 A HA -0.149 4.171 4.320 0.000 0.000 0.220 60 A C 1.520 179.159 177.584 0.091 0.000 1.160 60 A CA 1.190 53.266 52.037 0.066 0.000 0.653 60 A CB -0.602 18.423 19.000 0.043 0.000 0.801 60 A HN 0.682 nan 8.150 nan 0.000 0.455 61 K N -0.513 119.943 120.400 0.093 0.000 2.146 61 K HA 0.352 4.672 4.320 0.000 0.000 0.220 61 K C -0.995 175.738 176.600 0.222 0.000 1.227 61 K CA 0.155 56.508 56.287 0.109 0.000 1.185 61 K CB -0.744 31.803 32.500 0.078 0.000 1.333 61 K HN 0.399 nan 8.250 nan 0.000 0.242 62 F N -0.605 119.348 119.950 0.006 0.000 2.780 62 F HA -0.016 4.511 4.527 0.000 0.000 0.320 62 F C -1.034 174.772 175.800 0.009 0.000 1.118 62 F CA -1.378 56.626 58.000 0.007 0.000 0.964 62 F CB 0.847 39.850 39.000 0.006 0.000 1.249 62 F HN -0.052 nan 8.300 nan 0.000 0.455 63 V N 3.397 122.705 119.914 -1.009 0.000 2.416 63 V HA 0.388 4.508 4.120 0.000 0.000 0.267 63 V C -0.260 175.561 176.094 -0.455 0.000 1.007 63 V CA -0.345 61.548 62.300 -0.678 0.000 1.102 63 V CB -0.468 30.969 31.823 -0.644 0.000 1.035 63 V HN 0.595 nan 8.190 nan 0.000 0.473 64 V N 5.252 125.106 119.914 -0.100 0.000 2.481 64 V HA 0.341 4.461 4.120 0.000 0.000 0.286 64 V C 1.168 177.291 176.094 0.048 0.000 1.042 64 V CA -0.147 62.197 62.300 0.072 0.000 0.928 64 V CB 0.764 32.652 31.823 0.109 0.000 0.986 64 V HN 1.085 nan 8.190 nan 0.000 0.462 65 E N 3.205 123.462 120.200 0.096 0.000 3.681 65 E HA -0.412 3.938 4.350 0.000 0.000 0.444 65 E C 1.812 178.431 176.600 0.032 0.000 1.570 65 E CA 1.811 58.261 56.400 0.083 0.000 1.415 65 E CB -1.359 28.410 29.700 0.115 0.000 1.310 65 E HN 0.944 nan 8.360 nan 0.000 0.346 66 G N 0.965 109.778 108.800 0.023 0.000 2.624 66 G HA2 -0.379 3.581 3.960 0.000 0.000 0.221 66 G HA3 -0.379 3.581 3.960 0.000 0.000 0.221 66 G C 1.073 175.963 174.900 -0.016 0.000 1.169 66 G CA 2.000 47.100 45.100 0.001 0.000 0.771 66 G HN 0.348 nan 8.290 nan 0.000 0.598 67 D N -0.514 119.866 120.400 -0.034 0.000 2.249 67 D HA 0.093 4.733 4.640 0.000 0.000 0.205 67 D C 2.413 178.670 176.300 -0.071 0.000 0.962 67 D CA -0.046 53.918 54.000 -0.060 0.000 0.860 67 D CB -0.071 40.676 40.800 -0.089 0.000 0.955 67 D HN 0.305 nan 8.370 nan 0.000 0.505 68 L N 0.221 121.405 121.223 -0.065 0.000 2.005 68 L HA -0.088 4.252 4.340 0.000 0.000 0.207 68 L C 1.488 178.348 176.870 -0.017 0.000 1.072 68 L CA 1.145 55.953 54.840 -0.053 0.000 0.744 68 L CB 0.136 42.195 42.059 -0.001 0.000 0.895 68 L HN -0.135 nan 8.230 nan 0.000 0.433 69 R N -0.622 119.878 120.500 -0.001 0.000 2.328 69 R HA -0.032 4.308 4.340 0.000 0.000 0.200 69 R C 1.783 178.077 176.300 -0.011 0.000 0.983 69 R CA 0.245 56.346 56.100 0.001 0.000 1.062 69 R CB -0.491 29.813 30.300 0.007 0.000 0.956 69 R HN 0.285 nan 8.270 nan 0.000 0.479 70 R N 0.157 120.645 120.500 -0.020 0.000 2.223 70 R HA 0.048 4.388 4.340 0.000 0.000 0.198 70 R C 0.711 176.996 176.300 -0.026 0.000 0.984 70 R CA 1.022 57.108 56.100 -0.023 0.000 1.018 70 R CB 0.420 30.702 30.300 -0.029 0.000 0.945 70 R HN 0.229 nan 8.270 nan 0.000 0.479 71 E N -0.075 120.108 120.200 -0.029 0.000 2.354 71 E HA 0.047 4.397 4.350 0.000 0.000 0.203 71 E C 1.736 178.319 176.600 -0.027 0.000 0.841 71 E CA 0.051 56.433 56.400 -0.030 0.000 1.046 71 E CB 0.109 29.786 29.700 -0.037 0.000 1.040 71 E HN 0.160 nan 8.360 nan 0.000 0.504 72 I N 1.048 121.604 120.570 -0.023 0.000 2.264 72 I HA -0.275 3.895 4.170 0.000 0.000 0.248 72 I C 2.318 178.416 176.117 -0.031 0.000 1.111 72 I CA 1.121 62.408 61.300 -0.021 0.000 1.382 72 I CB 0.093 38.091 38.000 -0.003 0.000 1.060 72 I HN 0.072 nan 8.210 nan 0.000 0.418 73 S N 0.401 116.088 115.700 -0.021 0.000 2.406 73 S HA -0.212 4.258 4.470 0.000 0.000 0.228 73 S C 1.987 176.570 174.600 -0.027 0.000 1.020 73 S CA 1.426 59.614 58.200 -0.020 0.000 0.965 73 S CB -0.239 62.956 63.200 -0.009 0.000 0.798 73 S HN 0.512 nan 8.310 nan 0.000 0.488 74 M N 2.444 122.028 119.600 -0.027 0.000 2.195 74 M HA -0.104 4.376 4.480 0.000 0.000 0.260 74 M C 1.952 178.232 176.300 -0.033 0.000 1.066 74 M CA 2.423 57.708 55.300 -0.026 0.000 1.089 74 M CB -0.950 31.635 32.600 -0.024 0.000 1.377 74 M HN 0.395 nan 8.290 nan 0.000 0.411 75 S N 0.151 115.823 115.700 -0.046 0.000 2.399 75 S HA -0.102 4.368 4.470 0.000 0.000 0.231 75 S C 1.545 176.102 174.600 -0.072 0.000 1.022 75 S CA 1.293 59.457 58.200 -0.059 0.000 0.983 75 S CB -1.334 61.820 63.200 -0.077 0.000 0.803 75 S HN 0.693 nan 8.310 nan 0.000 0.480 76 I N 1.213 121.737 120.570 -0.077 0.000 3.496 76 I HA 0.229 4.399 4.170 0.000 0.000 0.301 76 I C 1.698 177.803 176.117 -0.020 0.000 1.217 76 I CA 0.280 61.547 61.300 -0.055 0.000 1.258 76 I CB -0.437 37.551 38.000 -0.019 0.000 1.047 76 I HN 0.262 nan 8.210 nan 0.000 0.502 77 K N 0.621 121.007 120.400 -0.024 0.000 2.907 77 K HA 0.072 4.392 4.320 0.000 0.000 0.175 77 K C 1.772 178.363 176.600 -0.015 0.000 1.860 77 K CA -0.128 56.151 56.287 -0.014 0.000 1.404 77 K CB 0.114 32.607 32.500 -0.012 0.000 2.100 77 K HN 0.093 nan 8.250 nan 0.000 0.616 78 R N 1.507 121.995 120.500 -0.019 0.000 2.062 78 R HA 0.078 4.418 4.340 0.000 0.000 0.231 78 R C 2.220 178.511 176.300 -0.015 0.000 1.136 78 R CA 1.317 57.408 56.100 -0.016 0.000 0.948 78 R CB -0.285 30.004 30.300 -0.019 0.000 0.845 78 R HN 0.150 nan 8.270 nan 0.000 0.430 79 L N 0.476 121.686 121.223 -0.023 0.000 2.265 79 L HA -0.116 4.224 4.340 0.000 0.000 0.215 79 L C 1.791 178.655 176.870 -0.009 0.000 1.117 79 L CA 0.898 55.727 54.840 -0.017 0.000 0.782 79 L CB -0.261 41.776 42.059 -0.036 0.000 0.914 79 L HN 0.253 nan 8.230 nan 0.000 0.441 80 M N -1.045 118.548 119.600 -0.011 0.000 2.551 80 M HA 0.071 4.551 4.480 0.000 0.000 0.252 80 M C 0.426 176.725 176.300 -0.003 0.000 1.219 80 M CA -0.144 55.152 55.300 -0.006 0.000 0.978 80 M CB -0.076 32.521 32.600 -0.005 0.000 1.533 80 M HN 0.013 nan 8.290 nan 0.000 0.474 81 D N 1.721 122.120 120.400 -0.002 0.000 2.088 81 D HA -0.043 4.597 4.640 0.000 0.000 0.196 81 D C 1.319 177.620 176.300 0.002 0.000 0.983 81 D CA 1.565 55.565 54.000 -0.001 0.000 0.846 81 D CB 0.095 40.895 40.800 0.000 0.000 0.992 81 D HN 0.169 nan 8.370 nan 0.000 0.448 82 L N -1.141 120.085 121.223 0.005 0.000 2.630 82 L HA 0.409 4.749 4.340 0.000 0.000 0.170 82 L C 1.682 178.558 176.870 0.010 0.000 1.724 82 L CA 0.191 55.036 54.840 0.008 0.000 3.098 82 L CB -0.471 41.594 42.059 0.010 0.000 2.970 82 L HN 0.047 nan 8.230 nan 0.000 0.834 83 G N -0.842 107.967 108.800 0.015 0.000 4.637 83 G HA2 0.261 4.221 3.960 0.000 0.000 0.308 83 G HA3 0.261 4.221 3.960 0.000 0.000 0.308 83 G C -0.351 174.569 174.900 0.034 0.000 1.377 83 G CA -0.215 44.897 45.100 0.019 0.000 1.176 83 G HN 0.410 nan 8.290 nan 0.000 0.601 84 C N 0.424 119.745 119.300 0.034 0.000 2.679 84 C HA 0.217 4.677 4.460 0.000 0.000 0.417 84 C C 1.954 176.991 174.990 0.078 0.000 1.302 84 C CA -0.487 58.568 59.018 0.061 0.000 1.973 84 C CB -0.075 27.694 27.740 0.048 0.000 2.715 84 C HN 0.695 nan 8.230 nan 0.000 0.628 85 Y N 3.456 123.764 120.300 0.014 0.000 2.128 85 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 85 Y C 2.550 178.467 175.900 0.030 0.000 1.154 85 Y CA 2.573 60.684 58.100 0.018 0.000 1.149 85 Y CB -0.466 38.004 38.460 0.016 0.000 0.976 85 Y HN 0.835 nan 8.280 nan 0.000 0.505 86 R N 0.688 121.168 120.500 -0.032 0.000 2.083 86 R HA -0.070 4.270 4.340 0.000 0.000 0.237 86 R C 1.960 178.204 176.300 -0.092 0.000 1.137 86 R CA 1.650 57.690 56.100 -0.100 0.000 0.951 86 R CB -1.211 29.113 30.300 0.040 0.000 0.851 86 R HN 0.451 nan 8.270 nan 0.000 0.434 87 G N -0.856 107.920 108.800 -0.041 0.000 3.352 87 G HA2 0.153 4.113 3.960 0.000 0.000 0.236 87 G HA3 0.153 4.113 3.960 0.000 0.000 0.236 87 G C 0.472 175.344 174.900 -0.047 0.000 1.324 87 G CA -0.020 45.064 45.100 -0.027 0.000 1.404 87 G HN 0.358 nan 8.290 nan 0.000 0.542 88 L N -2.304 118.853 121.223 -0.110 0.000 3.503 88 L HA 0.299 4.639 4.340 0.000 0.000 0.327 88 L C 2.282 179.052 176.870 -0.166 0.000 1.108 88 L CA -0.137 54.633 54.840 -0.118 0.000 1.214 88 L CB 0.321 42.313 42.059 -0.112 0.000 1.806 88 L HN 0.002 nan 8.230 nan 0.000 0.610 89 R N -0.979 119.375 120.500 -0.242 0.000 2.098 89 R HA 0.164 4.504 4.340 0.000 0.000 0.203 89 R C 1.827 178.058 176.300 -0.115 0.000 1.166 89 R CA 0.448 56.416 56.100 -0.221 0.000 1.090 89 R CB -0.342 29.739 30.300 -0.365 0.000 0.992 89 R HN 0.230 nan 8.270 nan 0.000 0.477 90 H N 1.988 120.972 119.070 -0.143 0.000 2.421 90 H HA -0.066 4.490 4.556 0.000 0.000 0.298 90 H C 1.875 177.167 175.328 -0.061 0.000 1.087 90 H CA 1.859 57.858 56.048 -0.081 0.000 1.330 90 H CB 0.496 30.221 29.762 -0.062 0.000 1.388 90 H HN 0.157 nan 8.280 nan 0.000 0.526 91 R N -0.383 120.148 120.500 0.051 0.000 2.161 91 R HA 0.052 4.392 4.340 0.000 0.000 0.213 91 R C 2.143 178.430 176.300 -0.021 0.000 1.055 91 R CA 0.121 56.231 56.100 0.018 0.000 0.996 91 R CB 0.141 30.447 30.300 0.010 0.000 0.901 91 R HN -0.059 nan 8.270 nan 0.000 0.456 92 R N 0.543 121.016 120.500 -0.045 0.000 2.027 92 R HA 0.151 4.491 4.340 0.000 0.000 0.191 92 R C 1.472 177.738 176.300 -0.057 0.000 1.221 92 R CA 1.814 57.884 56.100 -0.050 0.000 1.133 92 R CB -0.758 29.505 30.300 -0.061 0.000 0.770 92 R HN 0.425 nan 8.270 nan 0.000 0.515 93 G N -0.987 107.771 108.800 -0.070 0.000 3.934 93 G HA2 0.224 4.184 3.960 0.000 0.000 0.212 93 G HA3 0.224 4.184 3.960 0.000 0.000 0.212 93 G C -0.673 174.180 174.900 -0.079 0.000 1.126 93 G CA -0.263 44.796 45.100 -0.069 0.000 0.877 93 G HN 0.111 nan 8.290 nan 0.000 0.556 94 L N 1.988 123.157 121.223 -0.090 0.000 2.354 94 L HA 0.591 4.931 4.340 0.000 0.000 0.269 94 L C -2.207 174.597 176.870 -0.111 0.000 1.005 94 L CA -2.203 52.588 54.840 -0.082 0.000 0.819 94 L CB 2.605 44.633 42.059 -0.051 0.000 1.311 94 L HN -0.180 nan 8.230 nan 0.000 0.423 95 P HA 0.146 nan 4.420 nan 0.000 0.275 95 P C 0.061 177.364 177.300 0.006 0.000 1.266 95 P CA -0.233 62.822 63.100 -0.074 0.000 0.793 95 P CB 1.491 33.168 31.700 -0.039 0.000 1.074 96 V N 0.119 120.085 119.914 0.085 0.000 3.612 96 V HA 0.140 4.260 4.120 0.000 0.000 0.268 96 V C 2.528 178.721 176.094 0.166 0.000 1.365 96 V CA 0.399 62.809 62.300 0.182 0.000 1.044 96 V CB -0.772 31.190 31.823 0.231 0.000 0.820 96 V HN 0.515 nan 8.190 nan 0.000 0.444 97 R N 1.466 122.039 120.500 0.121 0.000 2.303 97 R HA 0.047 4.387 4.340 0.000 0.000 0.225 97 R C 0.868 177.211 176.300 0.072 0.000 1.114 97 R CA 0.995 57.151 56.100 0.092 0.000 1.007 97 R CB -0.195 30.151 30.300 0.076 0.000 0.861 97 R HN 0.572 nan 8.270 nan 0.000 0.471 98 G N 0.608 109.454 108.800 0.077 0.000 3.238 98 G HA2 -0.162 3.798 3.960 0.000 0.000 0.684 98 G HA3 -0.162 3.798 3.960 0.000 0.000 0.684 98 G C -1.194 173.732 174.900 0.043 0.000 1.156 98 G CA -0.466 44.671 45.100 0.061 0.000 1.048 98 G HN 0.302 nan 8.290 nan 0.000 0.462 99 Q N -0.307 119.518 119.800 0.042 0.000 2.313 99 Q HA 0.541 4.881 4.340 0.000 0.000 0.260 99 Q C 0.244 176.259 176.000 0.024 0.000 0.972 99 Q CA -0.929 54.890 55.803 0.026 0.000 0.886 99 Q CB 1.367 30.115 28.738 0.016 0.000 1.373 99 Q HN 1.071 nan 8.270 nan 0.000 0.416 100 R N 0.320 120.830 120.500 0.018 0.000 2.679 100 R HA 0.179 4.519 4.340 0.000 0.000 0.268 100 R C 0.563 176.870 176.300 0.012 0.000 1.044 100 R CA 0.780 56.889 56.100 0.016 0.000 1.105 100 R CB 0.317 30.623 30.300 0.012 0.000 0.989 100 R HN 0.682 nan 8.270 nan 0.000 0.447 101 T N -1.239 113.323 114.554 0.012 0.000 3.065 101 T HA 0.107 4.457 4.350 0.000 0.000 0.252 101 T C 1.063 175.765 174.700 0.004 0.000 1.099 101 T CA 0.095 62.199 62.100 0.007 0.000 1.063 101 T CB 0.036 68.911 68.868 0.011 0.000 0.948 101 T HN 0.639 nan 8.240 nan 0.000 0.506 102 K N 1.027 121.430 120.400 0.005 0.000 2.031 102 K HA 0.078 4.398 4.320 0.000 0.000 0.205 102 K C 0.396 176.997 176.600 0.001 0.000 1.049 102 K CA 0.964 57.252 56.287 0.003 0.000 0.939 102 K CB 0.007 32.510 32.500 0.004 0.000 0.717 102 K HN 0.303 nan 8.250 nan 0.000 0.438 103 T N 0.643 115.197 114.554 0.001 0.000 2.906 103 T HA 0.242 4.592 4.350 0.000 0.000 0.295 103 T C -0.914 173.785 174.700 -0.001 0.000 1.061 103 T CA -0.884 61.216 62.100 0.000 0.000 1.000 103 T CB 1.502 70.371 68.868 0.001 0.000 1.103 103 T HN 0.177 nan 8.240 nan 0.000 0.486 104 N N 0.283 118.982 118.700 -0.003 0.000 2.806 104 N HA -0.131 4.609 4.740 0.000 0.000 0.248 104 N C 0.310 175.816 175.510 -0.007 0.000 1.081 104 N CA 0.695 53.743 53.050 -0.004 0.000 0.680 104 N CB -1.297 37.189 38.487 -0.001 0.000 0.941 104 N HN 0.845 nan 8.380 nan 0.000 0.554 105 A N -0.384 122.430 122.820 -0.010 0.000 2.307 105 A HA 0.089 4.409 4.320 0.000 0.000 0.218 105 A C 1.933 179.507 177.584 -0.017 0.000 1.228 105 A CA 0.036 52.063 52.037 -0.016 0.000 0.857 105 A CB 0.213 19.202 19.000 -0.018 0.000 0.897 105 A HN 0.222 nan 8.150 nan 0.000 0.495 106 R N 0.171 120.664 120.500 -0.012 0.000 2.112 106 R HA -0.136 4.204 4.340 0.000 0.000 0.242 106 R C 1.671 177.963 176.300 -0.013 0.000 1.137 106 R CA 2.215 58.309 56.100 -0.011 0.000 0.944 106 R CB -1.695 28.601 30.300 -0.006 0.000 0.857 106 R HN 0.473 nan 8.270 nan 0.000 0.435 107 T N 0.671 115.217 114.554 -0.014 0.000 3.035 107 T HA -0.029 4.321 4.350 0.000 0.000 0.268 107 T C 1.778 176.461 174.700 -0.028 0.000 1.109 107 T CA 1.109 63.200 62.100 -0.015 0.000 1.119 107 T CB 0.018 68.880 68.868 -0.010 0.000 0.900 107 T HN 0.095 nan 8.240 nan 0.000 0.503 108 R N 1.534 122.014 120.500 -0.034 0.000 2.015 108 R HA 0.280 4.620 4.340 0.000 0.000 0.212 108 R C 1.922 178.192 176.300 -0.050 0.000 1.304 108 R CA 1.007 57.075 56.100 -0.054 0.000 1.040 108 R CB -0.161 30.104 30.300 -0.059 0.000 0.915 108 R HN 0.057 nan 8.270 nan 0.000 0.465 109 K N 0.150 120.526 120.400 -0.039 0.000 2.486 109 K HA 0.196 4.516 4.320 0.000 0.000 0.194 109 K C 0.641 177.226 176.600 -0.025 0.000 1.033 109 K CA 0.521 56.788 56.287 -0.033 0.000 1.004 109 K CB 0.191 32.675 32.500 -0.027 0.000 0.798 109 K HN 0.486 nan 8.250 nan 0.000 0.495 110 G N 1.807 110.593 108.800 -0.022 0.000 2.512 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.240 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.240 110 G C -2.522 172.370 174.900 -0.013 0.000 1.246 110 G CA -0.624 44.466 45.100 -0.016 0.000 0.919 110 G HN 0.049 nan 8.290 nan 0.000 0.577 111 P HA 0.142 nan 4.420 nan 0.000 0.267 111 P C 0.301 177.596 177.300 -0.008 0.000 1.195 111 P CA 0.413 63.508 63.100 -0.008 0.000 0.773 111 P CB 0.046 31.742 31.700 -0.007 0.000 0.837 112 R N 0.915 121.411 120.500 -0.007 0.000 4.556 112 R HA 0.158 4.498 4.340 0.000 0.000 0.197 112 R C -0.109 176.188 176.300 -0.006 0.000 1.791 112 R CA -0.422 55.675 56.100 -0.006 0.000 1.526 112 R CB -0.692 29.605 30.300 -0.005 0.000 1.410 112 R HN 0.264 nan 8.270 nan 0.000 0.826 113 K N 0.000 120.396 120.400 -0.007 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 113 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543