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 3df3_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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N 0.460 120.957 120.500 -0.005 0.000 2.105 2 R HA 0.066 4.406 4.340 0.000 0.000 0.239 2 R C 1.286 177.571 176.300 -0.024 0.000 1.135 2 R CA 2.113 58.204 56.100 -0.015 0.000 0.967 2 R CB -0.796 29.493 30.300 -0.019 0.000 0.861 2 R HN 0.885 nan 8.270 nan 0.000 0.442 3 I N -1.966 118.593 120.570 -0.018 0.000 4.887 3 I HA -0.486 3.684 4.170 0.000 0.000 0.039 3 I C 1.358 177.455 176.117 -0.033 0.000 0.634 3 I CA 1.923 63.212 61.300 -0.019 0.000 0.306 3 I CB -1.264 36.728 38.000 -0.014 0.000 0.374 3 I HN 0.281 nan 8.210 nan 0.000 0.151 4 A N 1.553 124.341 122.820 -0.053 0.000 2.275 4 A HA 0.554 4.874 4.320 0.000 0.000 0.212 4 A C 0.922 178.435 177.584 -0.119 0.000 1.201 4 A CA 1.185 53.173 52.037 -0.082 0.000 0.843 4 A CB -0.366 18.573 19.000 -0.102 0.000 0.873 4 A HN 2.093 nan 8.150 nan 0.000 0.492 5 G N -1.246 107.496 108.800 -0.096 0.000 3.067 5 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 5 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 5 G C 0.294 175.127 174.900 -0.111 0.000 1.119 5 G CA -0.481 44.562 45.100 -0.094 0.000 0.790 5 G HN 0.870 nan 8.290 nan 0.000 0.605 6 I N -0.549 119.988 120.570 -0.055 0.000 4.773 6 I HA -0.355 3.815 4.170 0.000 0.000 0.042 6 I C 1.371 177.485 176.117 -0.005 0.000 0.630 6 I CA 1.947 63.235 61.300 -0.021 0.000 0.606 6 I CB -1.268 36.727 38.000 -0.008 0.000 0.584 6 I HN 0.828 nan 8.210 nan 0.000 0.154 7 N N 3.752 122.438 118.700 -0.024 0.000 2.365 7 N HA 0.232 4.972 4.740 0.000 0.000 0.265 7 N C 0.007 175.524 175.510 0.011 0.000 1.288 7 N CA 0.541 53.601 53.050 0.016 0.000 0.869 7 N CB 0.269 38.761 38.487 0.007 0.000 1.071 7 N HN 0.455 nan 8.380 nan 0.000 0.480 8 I N -0.470 120.116 120.570 0.027 0.000 2.997 8 I HA 0.320 4.490 4.170 0.000 0.000 0.329 8 I C -2.414 173.725 176.117 0.036 0.000 1.367 8 I CA -2.140 59.175 61.300 0.025 0.000 0.902 8 I CB 0.629 38.644 38.000 0.024 0.000 2.104 8 I HN 0.185 nan 8.210 nan 0.000 0.581 9 P HA 0.181 nan 4.420 nan 0.000 0.267 9 P C -0.949 176.384 177.300 0.055 0.000 1.328 9 P CA 0.678 63.807 63.100 0.050 0.000 0.990 9 P CB 0.637 32.367 31.700 0.049 0.000 1.168 10 D N 1.395 121.838 120.400 0.072 0.000 2.523 10 D HA 0.173 4.813 4.640 0.000 0.000 0.236 10 D C 0.888 177.290 176.300 0.169 0.000 1.094 10 D CA -0.454 53.600 54.000 0.090 0.000 0.942 10 D CB 1.235 42.081 40.800 0.077 0.000 1.447 10 D HN 0.463 nan 8.370 nan 0.000 0.479 11 H N -0.494 118.594 119.070 0.029 0.000 4.923 11 H HA -0.175 4.381 4.556 0.000 0.000 0.073 11 H C 0.173 175.533 175.328 0.054 0.000 0.574 11 H CA 1.596 57.664 56.048 0.034 0.000 1.046 11 H CB -0.319 29.458 29.762 0.025 0.000 0.465 11 H HN 0.274 nan 8.280 nan 0.000 0.757 12 K N 1.845 122.393 120.400 0.248 0.000 2.234 12 K HA 0.060 4.380 4.320 0.000 0.000 0.251 12 K C 0.424 177.148 176.600 0.207 0.000 1.011 12 K CA 0.083 56.483 56.287 0.187 0.000 0.889 12 K CB -0.295 32.269 32.500 0.106 0.000 1.011 12 K HN 0.473 nan 8.250 nan 0.000 0.505 13 H N -0.464 118.637 119.070 0.051 0.000 2.983 13 H HA -0.116 4.440 4.556 0.000 0.000 0.361 13 H C 1.307 176.647 175.328 0.020 0.000 1.145 13 H CA 0.193 56.257 56.048 0.027 0.000 1.404 13 H CB 0.772 30.547 29.762 0.022 0.000 1.356 13 H HN 0.712 nan 8.280 nan 0.000 0.612 14 A N 2.886 125.747 122.820 0.069 0.000 1.828 14 A HA -0.186 4.134 4.320 0.000 0.000 0.215 14 A C 2.475 180.087 177.584 0.046 0.000 1.203 14 A CA 1.870 53.924 52.037 0.028 0.000 0.614 14 A CB -0.982 18.003 19.000 -0.024 0.000 0.844 14 A HN 0.525 nan 8.150 nan 0.000 0.445 15 V N 0.785 120.725 119.914 0.042 0.000 2.217 15 V HA -0.343 3.777 4.120 0.000 0.000 0.248 15 V C 2.416 178.545 176.094 0.058 0.000 1.050 15 V CA 2.083 64.408 62.300 0.042 0.000 1.007 15 V CB -1.096 30.753 31.823 0.044 0.000 0.639 15 V HN 0.633 nan 8.190 nan 0.000 0.452 16 I N 0.750 121.369 120.570 0.082 0.000 2.290 16 I HA -0.339 3.831 4.170 0.000 0.000 0.253 16 I C 2.399 178.555 176.117 0.064 0.000 1.112 16 I CA 2.428 63.769 61.300 0.068 0.000 1.377 16 I CB -0.944 37.096 38.000 0.067 0.000 1.060 16 I HN 0.407 nan 8.210 nan 0.000 0.428 17 A N 0.935 123.799 122.820 0.073 0.000 1.845 17 A HA -0.208 4.112 4.320 0.000 0.000 0.215 17 A C 2.125 179.741 177.584 0.053 0.000 1.195 17 A CA 1.692 53.767 52.037 0.064 0.000 0.616 17 A CB -0.952 18.087 19.000 0.065 0.000 0.832 17 A HN 0.439 nan 8.150 nan 0.000 0.443 18 L N 0.465 121.715 121.223 0.044 0.000 2.046 18 L HA -0.163 4.177 4.340 0.000 0.000 0.208 18 L C 2.888 179.788 176.870 0.052 0.000 1.077 18 L CA 2.252 57.115 54.840 0.039 0.000 0.747 18 L CB -1.176 40.898 42.059 0.025 0.000 0.896 18 L HN 0.653 nan 8.230 nan 0.000 0.432 19 T N -4.382 110.202 114.554 0.051 0.000 2.918 19 T HA -0.200 4.150 4.350 0.000 0.000 0.271 19 T C 1.865 176.611 174.700 0.076 0.000 1.104 19 T CA 1.498 63.633 62.100 0.059 0.000 1.114 19 T CB -0.592 68.305 68.868 0.048 0.000 0.855 19 T HN 0.274 nan 8.240 nan 0.000 0.518 20 S N 0.786 116.532 115.700 0.078 0.000 2.474 20 S HA 0.225 4.695 4.470 0.000 0.000 0.235 20 S C 0.887 175.579 174.600 0.153 0.000 0.997 20 S CA 0.069 58.328 58.200 0.098 0.000 0.949 20 S CB -0.563 62.687 63.200 0.083 0.000 0.766 20 S HN 0.602 nan 8.310 nan 0.000 0.517 21 I N 1.389 122.037 120.570 0.131 0.000 2.813 21 I HA -0.064 4.106 4.170 0.000 0.000 0.287 21 I C 1.175 177.460 176.117 0.281 0.000 1.196 21 I CA 0.099 61.487 61.300 0.146 0.000 1.421 21 I CB 0.286 38.337 38.000 0.085 0.000 1.365 21 I HN 0.253 nan 8.210 nan 0.000 0.591 22 Y N 3.013 123.335 120.300 0.036 0.000 2.651 22 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 22 Y C 1.818 177.741 175.900 0.039 0.000 1.151 22 Y CA -0.050 58.066 58.100 0.028 0.000 1.362 22 Y CB -0.045 38.423 38.460 0.013 0.000 0.973 22 Y HN 0.777 nan 8.280 nan 0.000 0.561 23 G N 0.053 108.987 108.800 0.223 0.000 4.658 23 G HA2 0.369 4.329 3.960 0.000 0.000 0.279 23 G HA3 0.369 4.329 3.960 0.000 0.000 0.279 23 G C -0.870 174.193 174.900 0.272 0.000 0.997 23 G CA 0.097 45.317 45.100 0.200 0.000 0.765 23 G HN 0.057 nan 8.290 nan 0.000 0.442 24 V N -2.549 117.480 119.914 0.192 0.000 2.971 24 V HA 1.032 5.152 4.120 0.000 0.000 0.309 24 V C 0.105 176.252 176.094 0.088 0.000 1.130 24 V CA -0.163 62.221 62.300 0.139 0.000 0.964 24 V CB 1.602 33.484 31.823 0.098 0.000 1.029 24 V HN 0.451 nan 8.190 nan 0.000 0.427 25 G N 1.726 110.559 108.800 0.055 0.000 3.222 25 G HA2 0.465 4.425 3.960 0.000 0.000 0.263 25 G HA3 0.465 4.425 3.960 0.000 0.000 0.263 25 G C -0.000 174.913 174.900 0.022 0.000 1.312 25 G CA -0.673 44.452 45.100 0.041 0.000 0.934 25 G HN 0.644 nan 8.290 nan 0.000 0.577 26 K N -0.337 120.075 120.400 0.021 0.000 2.442 26 K HA -0.063 4.257 4.320 0.000 0.000 0.200 26 K C 2.034 178.635 176.600 0.002 0.000 1.045 26 K CA 1.391 57.688 56.287 0.015 0.000 0.937 26 K CB -0.343 32.168 32.500 0.018 0.000 0.757 26 K HN 0.410 nan 8.250 nan 0.000 0.474 27 T N -0.114 114.436 114.554 -0.007 0.000 3.082 27 T HA 0.043 4.393 4.350 0.000 0.000 0.235 27 T C 1.851 176.516 174.700 -0.058 0.000 0.991 27 T CA -0.045 62.039 62.100 -0.026 0.000 1.220 27 T CB 0.075 68.929 68.868 -0.023 0.000 0.909 27 T HN 0.044 nan 8.240 nan 0.000 0.424 28 R N 1.473 121.922 120.500 -0.084 0.000 2.127 28 R HA -0.009 4.331 4.340 0.000 0.000 0.238 28 R C 2.569 178.805 176.300 -0.108 0.000 1.134 28 R CA 1.311 57.313 56.100 -0.162 0.000 0.975 28 R CB -0.665 29.497 30.300 -0.230 0.000 0.865 28 R HN 0.365 nan 8.270 nan 0.000 0.447 29 S N -0.053 115.617 115.700 -0.050 0.000 2.496 29 S HA -0.025 4.445 4.470 0.000 0.000 0.224 29 S C 1.777 176.363 174.600 -0.023 0.000 0.996 29 S CA 0.687 58.872 58.200 -0.025 0.000 0.927 29 S CB 0.144 63.346 63.200 0.005 0.000 0.774 29 S HN 0.283 nan 8.310 nan 0.000 0.524 30 K N 0.201 120.585 120.400 -0.026 0.000 2.186 30 K HA 0.234 4.554 4.320 0.000 0.000 0.202 30 K C 1.990 178.571 176.600 -0.031 0.000 1.052 30 K CA 0.881 57.155 56.287 -0.021 0.000 0.965 30 K CB -0.270 32.221 32.500 -0.015 0.000 0.746 30 K HN 0.377 nan 8.250 nan 0.000 0.457 31 A N 1.133 123.926 122.820 -0.046 0.000 1.943 31 A HA 0.007 4.327 4.320 0.000 0.000 0.213 31 A C 1.979 179.534 177.584 -0.049 0.000 1.181 31 A CA 0.511 52.519 52.037 -0.048 0.000 0.653 31 A CB -0.427 18.536 19.000 -0.062 0.000 0.833 31 A HN 0.414 nan 8.150 nan 0.000 0.451 32 I N -0.089 120.446 120.570 -0.058 0.000 2.264 32 I HA -0.262 3.908 4.170 0.000 0.000 0.248 32 I C 2.102 178.199 176.117 -0.033 0.000 1.111 32 I CA 1.169 62.439 61.300 -0.050 0.000 1.382 32 I CB -0.089 37.879 38.000 -0.053 0.000 1.060 32 I HN 0.351 nan 8.210 nan 0.000 0.418 33 L N 0.851 122.057 121.223 -0.029 0.000 1.932 33 L HA -0.236 4.104 4.340 0.000 0.000 0.217 33 L C 2.866 179.721 176.870 -0.025 0.000 1.077 33 L CA 1.751 56.577 54.840 -0.024 0.000 0.765 33 L CB -1.096 40.949 42.059 -0.024 0.000 0.888 33 L HN 0.284 nan 8.230 nan 0.000 0.433 34 A N -0.198 122.606 122.820 -0.026 0.000 1.978 34 A HA -0.187 4.133 4.320 0.000 0.000 0.220 34 A C 2.397 179.967 177.584 -0.023 0.000 1.170 34 A CA 1.748 53.770 52.037 -0.024 0.000 0.636 34 A CB -0.789 18.197 19.000 -0.024 0.000 0.810 34 A HN 0.495 nan 8.150 nan 0.000 0.448 35 A N -1.100 121.705 122.820 -0.025 0.000 2.121 35 A HA 0.320 4.640 4.320 0.000 0.000 0.218 35 A C 1.896 179.469 177.584 -0.019 0.000 1.154 35 A CA 1.656 53.679 52.037 -0.024 0.000 0.679 35 A CB -0.419 18.563 19.000 -0.030 0.000 0.795 35 A HN 1.176 nan 8.150 nan 0.000 0.458 36 A N -2.173 120.635 122.820 -0.019 0.000 2.545 36 A HA 0.489 4.809 4.320 0.000 0.000 0.263 36 A C 1.298 178.873 177.584 -0.016 0.000 1.202 36 A CA 0.813 52.840 52.037 -0.016 0.000 0.959 36 A CB -0.467 18.524 19.000 -0.015 0.000 1.124 36 A HN 1.817 nan 8.150 nan 0.000 0.543 37 G N 0.421 109.210 108.800 -0.018 0.000 2.291 37 G HA2 -0.136 3.824 3.960 0.000 0.000 0.271 37 G HA3 -0.136 3.824 3.960 0.000 0.000 0.271 37 G C -0.380 174.508 174.900 -0.021 0.000 1.099 37 G CA 0.297 45.386 45.100 -0.019 0.000 0.919 37 G HN 0.442 nan 8.290 nan 0.000 0.496 38 I N -0.303 120.253 120.570 -0.024 0.000 2.545 38 I HA 0.757 4.927 4.170 0.000 0.000 0.292 38 I C 0.761 176.858 176.117 -0.035 0.000 1.040 38 I CA -0.879 60.404 61.300 -0.028 0.000 1.068 38 I CB 1.219 39.205 38.000 -0.024 0.000 1.251 38 I HN 0.329 nan 8.210 nan 0.000 0.424 39 A N 5.444 128.237 122.820 -0.045 0.000 2.336 39 A HA 0.479 4.799 4.320 0.000 0.000 0.278 39 A C 0.962 178.504 177.584 -0.070 0.000 1.371 39 A CA 0.080 52.083 52.037 -0.058 0.000 0.842 39 A CB 0.546 19.504 19.000 -0.070 0.000 1.363 39 A HN 0.754 nan 8.150 nan 0.000 0.517 40 E N -1.055 119.087 120.200 -0.097 0.000 2.256 40 E HA -0.023 4.327 4.350 0.000 0.000 0.198 40 E C 0.800 177.236 176.600 -0.274 0.000 0.908 40 E CA 0.357 56.690 56.400 -0.112 0.000 0.915 40 E CB -0.141 29.516 29.700 -0.072 0.000 0.890 40 E HN 0.691 nan 8.360 nan 0.000 0.484 41 D N 1.606 121.786 120.400 -0.367 0.000 2.234 41 D HA -0.033 4.607 4.640 0.000 0.000 0.205 41 D C 0.779 176.820 176.300 -0.431 0.000 0.962 41 D CA 0.200 53.781 54.000 -0.698 0.000 0.855 41 D CB 0.594 41.168 40.800 -0.377 0.000 0.951 41 D HN -0.027 nan 8.370 nan 0.000 0.500 42 V N 0.619 120.404 119.914 -0.215 0.000 2.788 42 V HA 0.043 4.163 4.120 0.000 0.000 0.307 42 V C -0.042 176.007 176.094 -0.077 0.000 1.069 42 V CA -0.435 61.795 62.300 -0.117 0.000 1.173 42 V CB 0.246 32.022 31.823 -0.079 0.000 0.925 42 V HN -0.129 nan 8.190 nan 0.000 0.492 43 K N 3.656 124.024 120.400 -0.053 0.000 2.130 43 K HA 0.591 4.911 4.320 0.000 0.000 0.268 43 K C 0.420 177.002 176.600 -0.030 0.000 0.983 43 K CA -0.576 55.693 56.287 -0.030 0.000 0.893 43 K CB 1.154 33.596 32.500 -0.097 0.000 1.066 43 K HN 0.532 nan 8.250 nan 0.000 0.450 44 I N 0.782 121.352 120.570 -0.001 0.000 2.953 44 I HA -0.253 3.917 4.170 0.000 0.000 0.271 44 I C 1.245 177.356 176.117 -0.010 0.000 1.286 44 I CA 1.062 62.363 61.300 0.001 0.000 1.449 44 I CB -0.719 37.294 38.000 0.021 0.000 1.086 44 I HN 0.566 nan 8.210 nan 0.000 0.483 45 S N 1.192 116.872 115.700 -0.033 0.000 2.348 45 S HA -0.244 4.226 4.470 0.000 0.000 0.221 45 S C 1.947 176.524 174.600 -0.039 0.000 1.033 45 S CA 1.814 59.987 58.200 -0.045 0.000 1.010 45 S CB -0.443 62.686 63.200 -0.119 0.000 0.891 45 S HN 0.743 nan 8.310 nan 0.000 0.442 46 E N 1.461 121.633 120.200 -0.047 0.000 2.347 46 E HA 0.008 4.358 4.350 0.000 0.000 0.196 46 E C 0.254 176.838 176.600 -0.025 0.000 1.008 46 E CA 0.256 56.634 56.400 -0.036 0.000 0.852 46 E CB -0.447 29.228 29.700 -0.041 0.000 0.783 46 E HN 0.191 nan 8.360 nan 0.000 0.505 47 L N 3.153 124.362 121.223 -0.023 0.000 2.891 47 L HA -0.001 4.339 4.340 0.000 0.000 0.290 47 L C -0.060 176.802 176.870 -0.012 0.000 1.093 47 L CA 0.695 55.525 54.840 -0.016 0.000 1.108 47 L CB -1.422 40.630 42.059 -0.012 0.000 1.488 47 L HN 0.196 nan 8.230 nan 0.000 0.447 48 S N 2.237 117.929 115.700 -0.013 0.000 2.587 48 S HA -0.034 4.436 4.470 0.000 0.000 0.260 48 S C 1.324 175.920 174.600 -0.008 0.000 1.353 48 S CA -0.492 57.702 58.200 -0.010 0.000 0.995 48 S CB 1.042 64.236 63.200 -0.010 0.000 0.912 48 S HN 0.629 nan 8.310 nan 0.000 0.568 49 E N 1.672 121.868 120.200 -0.006 0.000 2.082 49 E HA -0.206 4.144 4.350 0.000 0.000 0.215 49 E C 2.139 178.736 176.600 -0.005 0.000 1.048 49 E CA 2.179 58.577 56.400 -0.005 0.000 0.869 49 E CB -1.102 28.595 29.700 -0.004 0.000 0.773 49 E HN 0.758 nan 8.360 nan 0.000 0.466 50 G N -0.303 108.494 108.800 -0.006 0.000 2.469 50 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 50 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 50 G C 1.533 176.428 174.900 -0.007 0.000 1.150 50 G CA 1.090 46.186 45.100 -0.006 0.000 0.763 50 G HN 0.365 nan 8.290 nan 0.000 0.561 51 Q N -0.731 119.063 119.800 -0.009 0.000 2.124 51 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 51 Q C 2.450 178.444 176.000 -0.009 0.000 0.977 51 Q CA 1.141 56.937 55.803 -0.010 0.000 0.850 51 Q CB -0.122 28.608 28.738 -0.013 0.000 0.901 51 Q HN 0.554 nan 8.270 nan 0.000 0.429 52 I N 0.674 121.240 120.570 -0.007 0.000 2.716 52 I HA -0.137 4.033 4.170 0.000 0.000 0.259 52 I C 1.060 177.174 176.117 -0.004 0.000 1.172 52 I CA 1.129 62.426 61.300 -0.005 0.000 1.478 52 I CB 0.010 38.008 38.000 -0.003 0.000 1.104 52 I HN -0.017 nan 8.210 nan 0.000 0.439 53 D N 0.375 120.773 120.400 -0.005 0.000 2.117 53 D HA -0.193 4.447 4.640 0.000 0.000 0.197 53 D C 2.339 178.637 176.300 -0.004 0.000 0.987 53 D CA 2.146 56.143 54.000 -0.004 0.000 0.829 53 D CB -0.618 40.179 40.800 -0.004 0.000 0.961 53 D HN 0.507 nan 8.370 nan 0.000 0.460 54 T N -0.778 113.773 114.554 -0.005 0.000 2.803 54 T HA -0.129 4.221 4.350 0.000 0.000 0.269 54 T C 2.228 176.925 174.700 -0.004 0.000 1.052 54 T CA 0.874 62.971 62.100 -0.005 0.000 1.136 54 T CB -0.591 68.273 68.868 -0.008 0.000 0.864 54 T HN 0.150 nan 8.240 nan 0.000 0.467 55 L N 0.633 121.853 121.223 -0.004 0.000 1.961 55 L HA 0.055 4.395 4.340 0.000 0.000 0.209 55 L C 3.159 180.030 176.870 0.001 0.000 1.075 55 L CA 1.756 56.595 54.840 -0.002 0.000 0.749 55 L CB -0.832 41.226 42.059 -0.001 0.000 0.890 55 L HN 0.158 nan 8.230 nan 0.000 0.433 56 R N 0.251 120.750 120.500 -0.001 0.000 2.211 56 R HA -0.233 4.107 4.340 0.000 0.000 0.240 56 R C 1.726 178.027 176.300 0.001 0.000 1.144 56 R CA 2.131 58.230 56.100 -0.002 0.000 0.992 56 R CB -0.156 30.140 30.300 -0.006 0.000 0.869 56 R HN 0.467 nan 8.270 nan 0.000 0.462 57 D N -0.159 120.242 120.400 0.002 0.000 2.232 57 D HA -0.135 4.505 4.640 0.000 0.000 0.220 57 D C 1.607 177.914 176.300 0.010 0.000 0.982 57 D CA 0.972 54.975 54.000 0.005 0.000 0.892 57 D CB -0.125 40.676 40.800 0.002 0.000 1.040 57 D HN 0.241 nan 8.370 nan 0.000 0.463 58 E N -0.322 119.882 120.200 0.007 0.000 2.393 58 E HA -0.153 4.197 4.350 0.000 0.000 0.201 58 E C 1.849 178.461 176.600 0.020 0.000 1.025 58 E CA 0.363 56.768 56.400 0.008 0.000 0.856 58 E CB 0.028 29.727 29.700 -0.003 0.000 0.771 58 E HN 0.190 nan 8.360 nan 0.000 0.526 59 V N -0.091 119.838 119.914 0.026 0.000 2.719 59 V HA -0.080 4.040 4.120 0.000 0.000 0.252 59 V C 2.029 178.173 176.094 0.084 0.000 1.065 59 V CA 1.511 63.842 62.300 0.052 0.000 1.086 59 V CB -0.159 31.688 31.823 0.040 0.000 0.700 59 V HN 0.420 nan 8.190 nan 0.000 0.467 60 A N 0.370 123.222 122.820 0.053 0.000 2.076 60 A HA -0.153 4.167 4.320 0.000 0.000 0.220 60 A C 1.559 179.189 177.584 0.077 0.000 1.160 60 A CA 1.389 53.456 52.037 0.050 0.000 0.653 60 A CB -0.376 18.640 19.000 0.027 0.000 0.801 60 A HN 0.561 nan 8.150 nan 0.000 0.455 61 K N -0.666 119.790 120.400 0.094 0.000 3.225 61 K HA 0.339 4.659 4.320 0.000 0.000 0.282 61 K C -1.006 175.748 176.600 0.257 0.000 1.060 61 K CA 0.074 56.431 56.287 0.118 0.000 1.186 61 K CB -1.217 31.328 32.500 0.075 0.000 1.214 61 K HN 0.332 nan 8.250 nan 0.000 0.428 62 F N -0.902 119.047 119.950 -0.001 0.000 2.637 62 F HA 0.026 4.553 4.527 -0.000 0.000 0.316 62 F C -0.793 175.008 175.800 0.002 0.000 1.023 62 F CA -1.159 56.842 58.000 0.002 0.000 1.071 62 F CB 0.848 39.850 39.000 0.004 0.000 1.319 62 F HN -0.218 nan 8.300 nan 0.000 0.541 63 V N 6.284 125.973 119.914 -0.376 0.000 2.557 63 V HA 0.392 4.512 4.120 0.000 0.000 0.301 63 V C -0.028 175.925 176.094 -0.234 0.000 1.026 63 V CA 0.881 63.017 62.300 -0.274 0.000 1.137 63 V CB 0.279 31.924 31.823 -0.298 0.000 0.917 63 V HN 0.690 nan 8.190 nan 0.000 0.484 64 V N 1.884 121.748 119.914 -0.082 0.000 3.202 64 V HA 0.800 4.920 4.120 0.000 0.000 0.306 64 V C 0.124 176.205 176.094 -0.020 0.000 1.283 64 V CA -0.861 61.429 62.300 -0.017 0.000 1.065 64 V CB 1.655 33.498 31.823 0.033 0.000 1.079 64 V HN 0.659 nan 8.190 nan 0.000 0.448 65 E N 0.787 120.983 120.200 -0.006 0.000 3.289 65 E HA -0.329 4.021 4.350 0.000 0.000 0.386 65 E C 1.382 178.072 176.600 0.149 0.000 1.526 65 E CA 2.149 58.499 56.400 -0.083 0.000 1.519 65 E CB -1.749 27.752 29.700 -0.332 0.000 1.657 65 E HN 1.471 nan 8.360 nan 0.000 0.479 66 G N 1.974 110.809 108.800 0.059 0.000 2.514 66 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 66 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 66 G C 1.036 175.961 174.900 0.041 0.000 1.198 66 G CA 1.795 46.939 45.100 0.075 0.000 0.780 66 G HN 0.503 nan 8.290 nan 0.000 0.565 67 D N 0.757 121.160 120.400 0.005 0.000 2.200 67 D HA -0.183 4.457 4.640 0.000 0.000 0.192 67 D C 2.526 178.814 176.300 -0.020 0.000 1.008 67 D CA 1.125 55.115 54.000 -0.017 0.000 0.872 67 D CB -0.341 40.434 40.800 -0.041 0.000 0.923 67 D HN 0.366 nan 8.370 nan 0.000 0.447 68 L N 0.747 121.967 121.223 -0.005 0.000 1.925 68 L HA -0.163 4.177 4.340 0.000 0.000 0.215 68 L C 2.634 179.503 176.870 -0.000 0.000 1.082 68 L CA 1.067 55.901 54.840 -0.009 0.000 0.764 68 L CB -0.564 41.514 42.059 0.031 0.000 0.887 68 L HN -0.100 nan 8.230 nan 0.000 0.432 69 R N 0.704 121.220 120.500 0.027 0.000 2.174 69 R HA -0.190 4.150 4.340 0.000 0.000 0.253 69 R C 2.176 178.471 176.300 -0.008 0.000 1.165 69 R CA 1.494 57.596 56.100 0.003 0.000 0.984 69 R CB -1.052 29.257 30.300 0.015 0.000 0.873 69 R HN 0.503 nan 8.270 nan 0.000 0.456 70 R N 0.224 120.724 120.500 -0.000 0.000 2.052 70 R HA -0.022 4.318 4.340 0.000 0.000 0.226 70 R C 2.264 178.552 176.300 -0.021 0.000 1.145 70 R CA 0.602 56.697 56.100 -0.009 0.000 0.952 70 R CB -0.268 30.030 30.300 -0.003 0.000 0.847 70 R HN 0.068 nan 8.270 nan 0.000 0.431 71 E N 1.423 121.608 120.200 -0.025 0.000 2.049 71 E HA -0.214 4.136 4.350 0.000 0.000 0.198 71 E C 1.881 178.459 176.600 -0.036 0.000 1.007 71 E CA 1.199 57.580 56.400 -0.032 0.000 0.809 71 E CB -0.314 29.360 29.700 -0.043 0.000 0.749 71 E HN 0.273 nan 8.360 nan 0.000 0.450 72 I N 0.420 120.966 120.570 -0.039 0.000 2.264 72 I HA -0.298 3.872 4.170 0.000 0.000 0.248 72 I C 1.921 178.005 176.117 -0.056 0.000 1.111 72 I CA 1.281 62.554 61.300 -0.045 0.000 1.382 72 I CB 0.020 37.993 38.000 -0.045 0.000 1.060 72 I HN -0.039 nan 8.210 nan 0.000 0.418 73 S N 0.410 116.079 115.700 -0.051 0.000 2.428 73 S HA -0.067 4.403 4.470 0.000 0.000 0.230 73 S C 1.838 176.410 174.600 -0.047 0.000 1.014 73 S CA 1.025 59.191 58.200 -0.057 0.000 0.957 73 S CB -0.046 63.128 63.200 -0.045 0.000 0.784 73 S HN 0.382 nan 8.310 nan 0.000 0.499 74 M N 1.847 121.426 119.600 -0.035 0.000 2.077 74 M HA -0.039 4.441 4.480 0.000 0.000 0.261 74 M C 2.535 178.820 176.300 -0.025 0.000 1.070 74 M CA 1.540 56.824 55.300 -0.026 0.000 1.125 74 M CB -1.987 30.600 32.600 -0.022 0.000 1.339 74 M HN 0.435 nan 8.290 nan 0.000 0.409 75 S N 1.062 116.745 115.700 -0.028 0.000 2.359 75 S HA -0.129 4.341 4.470 0.000 0.000 0.224 75 S C 1.997 176.585 174.600 -0.020 0.000 1.035 75 S CA 1.372 59.560 58.200 -0.020 0.000 1.018 75 S CB -1.165 62.022 63.200 -0.021 0.000 0.876 75 S HN 0.488 nan 8.310 nan 0.000 0.448 76 I N 1.989 122.529 120.570 -0.050 0.000 2.454 76 I HA -0.142 4.028 4.170 0.000 0.000 0.254 76 I C 2.755 178.852 176.117 -0.033 0.000 1.156 76 I CA 1.289 62.544 61.300 -0.075 0.000 1.433 76 I CB -0.351 37.528 38.000 -0.202 0.000 1.082 76 I HN 0.349 nan 8.210 nan 0.000 0.432 77 K N 1.425 121.808 120.400 -0.030 0.000 2.026 77 K HA -0.223 4.097 4.320 0.000 0.000 0.208 77 K C 2.414 179.016 176.600 0.004 0.000 1.048 77 K CA 1.328 57.607 56.287 -0.013 0.000 0.929 77 K CB -0.147 32.344 32.500 -0.016 0.000 0.713 77 K HN 0.119 nan 8.250 nan 0.000 0.439 78 R N 1.079 121.582 120.500 0.005 0.000 2.117 78 R HA -0.171 4.169 4.340 0.000 0.000 0.243 78 R C 2.257 178.571 176.300 0.024 0.000 1.143 78 R CA 1.440 57.547 56.100 0.012 0.000 0.968 78 R CB -0.439 29.867 30.300 0.010 0.000 0.863 78 R HN 0.243 nan 8.270 nan 0.000 0.444 79 L N 0.742 121.988 121.223 0.037 0.000 1.951 79 L HA -0.319 4.021 4.340 0.000 0.000 0.222 79 L C 2.755 179.653 176.870 0.046 0.000 1.078 79 L CA 1.927 56.802 54.840 0.057 0.000 0.778 79 L CB -0.817 41.310 42.059 0.113 0.000 0.893 79 L HN 0.258 nan 8.230 nan 0.000 0.436 80 M N -0.843 118.785 119.600 0.047 0.000 2.202 80 M HA -0.153 4.327 4.480 0.000 0.000 0.262 80 M C 0.816 177.128 176.300 0.020 0.000 1.063 80 M CA 1.658 56.976 55.300 0.030 0.000 1.097 80 M CB -1.407 31.209 32.600 0.027 0.000 1.382 80 M HN 0.226 nan 8.290 nan 0.000 0.413 81 D N 0.769 121.180 120.400 0.019 0.000 2.400 81 D HA 0.272 4.912 4.640 0.000 0.000 0.243 81 D C 1.645 177.954 176.300 0.015 0.000 1.184 81 D CA 0.318 54.326 54.000 0.014 0.000 0.853 81 D CB 0.426 41.232 40.800 0.010 0.000 0.944 81 D HN 0.430 nan 8.370 nan 0.000 0.501 82 L N -1.677 119.557 121.223 0.020 0.000 2.718 82 L HA 0.194 4.534 4.340 0.000 0.000 0.247 82 L C 1.384 178.269 176.870 0.024 0.000 1.028 82 L CA 0.623 55.475 54.840 0.021 0.000 1.031 82 L CB 0.764 42.839 42.059 0.025 0.000 1.910 82 L HN 0.194 nan 8.230 nan 0.000 0.526 83 G N 0.345 109.161 108.800 0.026 0.000 2.184 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.206 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.206 83 G C 0.386 175.312 174.900 0.044 0.000 0.995 83 G CA -0.030 45.088 45.100 0.029 0.000 0.651 83 G HN 0.431 nan 8.290 nan 0.000 0.511 84 C N -0.534 118.794 119.300 0.047 0.000 2.665 84 C HA 0.510 4.970 4.460 0.000 0.000 0.416 84 C C 1.736 176.776 174.990 0.083 0.000 1.305 84 C CA 0.029 59.089 59.018 0.069 0.000 1.903 84 C CB -0.415 27.361 27.740 0.061 0.000 2.704 84 C HN 0.542 nan 8.230 nan 0.000 0.629 85 Y N 1.682 121.966 120.300 -0.026 0.000 2.181 85 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 85 Y C 2.801 178.647 175.900 -0.090 0.000 1.179 85 Y CA 2.542 60.613 58.100 -0.047 0.000 1.179 85 Y CB -0.505 37.929 38.460 -0.042 0.000 0.973 85 Y HN 0.837 nan 8.280 nan 0.000 0.519 86 R N -0.485 119.981 120.500 -0.057 0.000 2.082 86 R HA -0.182 4.158 4.340 0.000 0.000 0.234 86 R C 2.574 178.653 176.300 -0.368 0.000 1.136 86 R CA 1.671 57.635 56.100 -0.226 0.000 0.935 86 R CB -1.086 29.200 30.300 -0.023 0.000 0.842 86 R HN 0.528 nan 8.270 nan 0.000 0.430 87 G N 1.257 110.017 108.800 -0.067 0.000 2.491 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 87 G C 1.497 176.356 174.900 -0.068 0.000 1.180 87 G CA 1.352 46.484 45.100 0.054 0.000 0.774 87 G HN 0.285 nan 8.290 nan 0.000 0.562 88 L N -0.219 120.926 121.223 -0.131 0.000 1.997 88 L HA -0.178 4.162 4.340 0.000 0.000 0.216 88 L C 3.071 179.800 176.870 -0.235 0.000 1.074 88 L CA 1.666 56.415 54.840 -0.152 0.000 0.763 88 L CB -0.822 41.138 42.059 -0.164 0.000 0.890 88 L HN 0.049 nan 8.230 nan 0.000 0.434 89 R N -0.276 119.959 120.500 -0.441 0.000 2.133 89 R HA -0.178 4.162 4.340 0.000 0.000 0.247 89 R C 2.243 178.367 176.300 -0.292 0.000 1.151 89 R CA 1.575 57.396 56.100 -0.465 0.000 0.971 89 R CB -0.940 28.973 30.300 -0.646 0.000 0.866 89 R HN 0.586 nan 8.270 nan 0.000 0.447 90 H N 0.835 119.834 119.070 -0.118 0.000 2.261 90 H HA -0.059 4.497 4.556 0.000 0.000 0.301 90 H C 2.072 177.364 175.328 -0.061 0.000 1.067 90 H CA 1.773 57.776 56.048 -0.075 0.000 1.297 90 H CB -0.351 29.376 29.762 -0.057 0.000 1.377 90 H HN 0.270 nan 8.280 nan 0.000 0.492 91 R N 1.194 121.742 120.500 0.080 0.000 2.377 91 R HA 0.007 4.347 4.340 0.000 0.000 0.207 91 R C 1.482 177.780 176.300 -0.002 0.000 1.075 91 R CA 0.819 56.935 56.100 0.028 0.000 1.035 91 R CB -0.021 30.289 30.300 0.016 0.000 0.857 91 R HN 0.121 nan 8.270 nan 0.000 0.475 92 R N 0.116 120.601 120.500 -0.025 0.000 2.312 92 R HA 0.118 4.458 4.340 0.000 0.000 0.205 92 R C 0.875 177.158 176.300 -0.028 0.000 0.904 92 R CA 0.664 56.741 56.100 -0.039 0.000 1.052 92 R CB 0.759 31.015 30.300 -0.075 0.000 1.014 92 R HN 0.552 nan 8.270 nan 0.000 0.503 93 G N 1.632 110.424 108.800 -0.014 0.000 2.168 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 93 G C 0.114 175.005 174.900 -0.015 0.000 0.977 93 G CA 0.239 45.336 45.100 -0.005 0.000 0.659 93 G HN 0.171 nan 8.290 nan 0.000 0.533 94 L N 1.369 122.567 121.223 -0.041 0.000 2.334 94 L HA 0.511 4.851 4.340 0.000 0.000 0.272 94 L C -1.557 175.273 176.870 -0.067 0.000 1.020 94 L CA -2.524 52.285 54.840 -0.050 0.000 0.812 94 L CB 1.693 43.713 42.059 -0.065 0.000 1.264 94 L HN -0.102 nan 8.230 nan 0.000 0.439 95 P HA -0.003 nan 4.420 nan 0.000 0.269 95 P C 0.096 177.348 177.300 -0.080 0.000 1.217 95 P CA -0.078 63.002 63.100 -0.034 0.000 0.783 95 P CB 1.353 33.050 31.700 -0.006 0.000 0.898 96 V N 1.513 121.385 119.914 -0.070 0.000 3.359 96 V HA 0.138 4.258 4.120 0.000 0.000 0.245 96 V C 2.344 178.447 176.094 0.014 0.000 1.247 96 V CA 0.494 62.739 62.300 -0.092 0.000 1.145 96 V CB -0.968 30.738 31.823 -0.196 0.000 0.906 96 V HN 0.318 nan 8.190 nan 0.000 0.464 97 R N 1.725 122.239 120.500 0.023 0.000 2.371 97 R HA 0.078 4.418 4.340 0.000 0.000 0.226 97 R C 1.267 177.593 176.300 0.043 0.000 1.132 97 R CA 0.830 56.952 56.100 0.037 0.000 1.027 97 R CB -0.823 29.495 30.300 0.032 0.000 0.848 97 R HN 0.728 nan 8.270 nan 0.000 0.479 98 G N 0.234 109.065 108.800 0.052 0.000 2.756 98 G HA2 -0.220 3.740 3.960 0.000 0.000 0.272 98 G HA3 -0.220 3.740 3.960 0.000 0.000 0.272 98 G C -0.605 174.318 174.900 0.038 0.000 1.128 98 G CA -0.135 45.000 45.100 0.059 0.000 1.145 98 G HN 0.300 nan 8.290 nan 0.000 0.545 99 Q N -0.819 119.002 119.800 0.034 0.000 2.823 99 Q HA 0.778 5.118 4.340 0.000 0.000 0.230 99 Q C 0.790 176.804 176.000 0.023 0.000 1.026 99 Q CA -0.792 55.025 55.803 0.023 0.000 0.940 99 Q CB 0.704 29.452 28.738 0.017 0.000 1.382 99 Q HN 0.641 nan 8.270 nan 0.000 0.502 100 R N -0.201 120.309 120.500 0.016 0.000 2.233 100 R HA 0.290 4.630 4.340 0.000 0.000 0.334 100 R C 0.156 176.463 176.300 0.012 0.000 1.037 100 R CA -0.041 56.068 56.100 0.015 0.000 0.920 100 R CB 0.180 30.486 30.300 0.011 0.000 1.137 100 R HN 0.682 nan 8.270 nan 0.000 0.492 101 T N -0.076 114.487 114.554 0.014 0.000 3.155 101 T HA -0.108 4.242 4.350 0.000 0.000 0.264 101 T C 1.113 175.817 174.700 0.007 0.000 1.160 101 T CA 0.820 62.925 62.100 0.009 0.000 1.075 101 T CB -0.084 68.790 68.868 0.010 0.000 0.921 101 T HN 0.765 nan 8.240 nan 0.000 0.533 102 K N 0.823 121.228 120.400 0.008 0.000 2.262 102 K HA 0.146 4.466 4.320 0.000 0.000 0.200 102 K C 0.622 177.225 176.600 0.005 0.000 1.049 102 K CA 0.497 56.788 56.287 0.006 0.000 0.979 102 K CB 0.097 32.601 32.500 0.007 0.000 0.773 102 K HN 0.485 nan 8.250 nan 0.000 0.474 103 T N -1.063 113.494 114.554 0.005 0.000 2.821 103 T HA 0.266 4.616 4.350 0.000 0.000 0.306 103 T C -1.379 173.324 174.700 0.004 0.000 1.313 103 T CA -1.180 60.922 62.100 0.004 0.000 1.012 103 T CB 0.954 69.825 68.868 0.004 0.000 1.298 103 T HN 0.216 nan 8.240 nan 0.000 0.502 104 N N 0.015 118.717 118.700 0.003 0.000 2.536 104 N HA -0.083 4.657 4.740 0.000 0.000 0.299 104 N C 0.247 175.760 175.510 0.004 0.000 1.309 104 N CA 0.842 53.894 53.050 0.004 0.000 0.696 104 N CB -1.227 37.262 38.487 0.004 0.000 0.965 104 N HN 1.322 nan 8.380 nan 0.000 0.530 105 A N 1.216 124.038 122.820 0.003 0.000 2.709 105 A HA 0.120 4.440 4.320 0.000 0.000 0.212 105 A C 1.609 179.194 177.584 0.002 0.000 1.280 105 A CA -0.208 51.830 52.037 0.003 0.000 1.034 105 A CB 0.371 19.372 19.000 0.002 0.000 1.255 105 A HN 0.277 nan 8.150 nan 0.000 0.547 106 R N 0.670 121.170 120.500 0.001 0.000 2.153 106 R HA -0.161 4.179 4.340 0.000 0.000 0.252 106 R C 1.744 178.044 176.300 -0.000 0.000 1.158 106 R CA 2.199 58.299 56.100 -0.000 0.000 0.975 106 R CB -1.667 28.633 30.300 -0.000 0.000 0.871 106 R HN 0.508 nan 8.270 nan 0.000 0.450 107 T N 0.970 115.525 114.554 0.001 0.000 2.614 107 T HA -0.154 4.196 4.350 0.000 0.000 0.263 107 T C 1.903 176.605 174.700 0.003 0.000 1.055 107 T CA 1.785 63.885 62.100 0.001 0.000 1.162 107 T CB -0.187 68.683 68.868 0.003 0.000 0.863 107 T HN 0.191 nan 8.240 nan 0.000 0.414 108 R N 2.380 122.884 120.500 0.006 0.000 2.096 108 R HA -0.044 4.296 4.340 0.000 0.000 0.229 108 R C 1.385 177.689 176.300 0.006 0.000 1.134 108 R CA 1.621 57.727 56.100 0.009 0.000 0.917 108 R CB -0.422 29.884 30.300 0.010 0.000 0.832 108 R HN 0.563 nan 8.270 nan 0.000 0.430 109 K N -1.006 119.396 120.400 0.002 0.000 2.829 109 K HA 0.366 4.686 4.320 0.000 0.000 0.302 109 K C 0.435 177.034 176.600 -0.001 0.000 1.028 109 K CA -0.239 56.048 56.287 -0.000 0.000 1.054 109 K CB -0.328 32.170 32.500 -0.003 0.000 1.279 109 K HN 0.208 nan 8.250 nan 0.000 0.485 110 G N 0.320 109.118 108.800 -0.003 0.000 2.477 110 G HA2 0.382 4.342 3.960 0.000 0.000 0.304 110 G HA3 0.382 4.342 3.960 0.000 0.000 0.304 110 G C -2.285 172.613 174.900 -0.003 0.000 1.175 110 G CA -1.658 43.440 45.100 -0.003 0.000 0.907 110 G HN 0.532 nan 8.290 nan 0.000 0.509 111 P HA 0.080 nan 4.420 nan 0.000 0.274 111 P C -0.314 176.985 177.300 -0.002 0.000 1.264 111 P CA -0.551 62.548 63.100 -0.002 0.000 0.795 111 P CB 0.556 32.255 31.700 -0.003 0.000 1.064 112 R N 0.942 121.441 120.500 -0.002 0.000 2.638 112 R HA -0.007 4.333 4.340 0.000 0.000 0.351 112 R C 0.580 176.879 176.300 -0.002 0.000 0.871 112 R CA 0.900 56.999 56.100 -0.001 0.000 1.091 112 R CB -1.127 29.173 30.300 -0.001 0.000 0.900 112 R HN 0.485 nan 8.270 nan 0.000 0.405 113 K N 0.000 120.399 120.400 -0.002 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 113 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543