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 3kc4_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N -0.033 120.466 120.500 -0.003 0.000 3.322 2 R HA -0.149 4.191 4.340 0.000 0.000 0.266 2 R C -0.398 175.901 176.300 -0.001 0.000 1.072 2 R CA 0.726 56.825 56.100 -0.002 0.000 0.715 2 R CB -2.170 28.129 30.300 -0.002 0.000 1.199 2 R HN 1.450 nan 8.270 nan 0.000 0.421 3 I N -3.484 117.086 120.570 -0.001 0.000 9.111 3 I HA -0.263 3.907 4.170 0.000 0.000 0.126 3 I C -0.005 176.110 176.117 -0.002 0.000 1.868 3 I CA 1.356 62.656 61.300 -0.001 0.000 2.039 3 I CB -1.480 36.520 38.000 0.000 0.000 3.957 3 I HN 0.497 nan 8.210 nan 0.000 0.169 4 A N 2.213 125.032 122.820 -0.002 0.000 2.572 4 A HA 1.038 5.358 4.320 0.000 0.000 0.295 4 A C -0.049 177.534 177.584 -0.002 0.000 1.072 4 A CA 0.312 52.347 52.037 -0.003 0.000 0.691 4 A CB 2.190 21.187 19.000 -0.005 0.000 1.291 4 A HN 2.219 nan 8.150 nan 0.000 0.404 5 G N -0.916 107.882 108.800 -0.003 0.000 2.664 5 G HA2 0.624 4.584 3.960 0.000 0.000 0.303 5 G HA3 0.624 4.584 3.960 0.000 0.000 0.303 5 G C -0.114 174.784 174.900 -0.003 0.000 1.243 5 G CA 0.270 45.369 45.100 -0.003 0.000 0.826 5 G HN 1.636 nan 8.290 nan 0.000 0.498 6 I N -4.505 116.062 120.570 -0.005 0.000 5.144 6 I HA 0.368 4.538 4.170 0.000 0.000 0.368 6 I C -0.074 176.039 176.117 -0.006 0.000 1.191 6 I CA -0.087 61.211 61.300 -0.004 0.000 1.502 6 I CB 0.199 38.197 38.000 -0.004 0.000 1.842 6 I HN 0.437 nan 8.210 nan 0.000 0.617 7 N N 3.433 122.126 118.700 -0.012 0.000 2.681 7 N HA -0.145 4.595 4.740 0.000 0.000 0.259 7 N C -0.350 175.145 175.510 -0.024 0.000 1.066 7 N CA 0.963 54.004 53.050 -0.014 0.000 0.717 7 N CB -1.293 37.193 38.487 -0.002 0.000 0.885 7 N HN 0.753 nan 8.380 nan 0.000 0.547 8 I N -2.977 117.567 120.570 -0.043 0.000 2.822 8 I HA 0.768 4.938 4.170 0.000 0.000 0.312 8 I C -1.904 174.166 176.117 -0.078 0.000 1.011 8 I CA -2.449 58.814 61.300 -0.062 0.000 1.105 8 I CB 1.114 39.070 38.000 -0.073 0.000 1.291 8 I HN -0.178 nan 8.210 nan 0.000 0.474 9 P HA 0.277 nan 4.420 nan 0.000 0.274 9 P C -1.375 175.819 177.300 -0.177 0.000 1.237 9 P CA -0.011 63.023 63.100 -0.111 0.000 0.793 9 P CB 0.924 32.581 31.700 -0.073 0.000 0.977 10 D N -0.241 119.968 120.400 -0.318 0.000 2.552 10 D HA 0.258 4.898 4.640 0.000 0.000 0.239 10 D C 0.053 175.957 176.300 -0.660 0.000 1.139 10 D CA -0.151 53.520 54.000 -0.549 0.000 0.914 10 D CB 0.999 41.283 40.800 -0.860 0.000 1.461 10 D HN 0.598 nan 8.370 nan 0.000 0.462 11 H N -1.197 117.866 119.070 -0.011 0.000 3.088 11 H HA -0.119 4.437 4.556 -0.000 0.000 0.236 11 H C -0.408 174.903 175.328 -0.028 0.000 1.218 11 H CA 0.790 56.831 56.048 -0.013 0.000 1.103 11 H CB -1.730 28.022 29.762 -0.016 0.000 1.222 11 H HN 0.551 nan 8.280 nan 0.000 0.325 12 K N -0.250 120.152 120.400 0.002 0.000 2.466 12 K HA 0.571 4.891 4.320 0.000 0.000 0.260 12 K C -0.243 176.361 176.600 0.007 0.000 1.011 12 K CA -1.111 55.140 56.287 -0.060 0.000 0.871 12 K CB 1.907 34.358 32.500 -0.082 0.000 1.404 12 K HN -0.100 nan 8.250 nan 0.000 0.450 13 H N -0.026 119.041 119.070 -0.005 0.000 2.983 13 H HA -0.002 4.554 4.556 0.000 0.000 0.361 13 H C 1.028 176.342 175.328 -0.024 0.000 1.145 13 H CA 0.603 56.645 56.048 -0.011 0.000 1.404 13 H CB 0.670 30.426 29.762 -0.010 0.000 1.356 13 H HN 0.886 nan 8.280 nan 0.000 0.612 14 A N 2.500 125.385 122.820 0.108 0.000 2.016 14 A HA -0.055 4.265 4.320 0.000 0.000 0.217 14 A C 2.387 179.978 177.584 0.012 0.000 1.162 14 A CA 1.083 53.140 52.037 0.034 0.000 0.662 14 A CB -0.662 18.348 19.000 0.017 0.000 0.812 14 A HN 0.546 nan 8.150 nan 0.000 0.450 15 V N -1.007 118.924 119.914 0.028 0.000 2.261 15 V HA -0.236 3.884 4.120 0.000 0.000 0.246 15 V C 2.237 178.319 176.094 -0.020 0.000 1.047 15 V CA 1.677 63.978 62.300 0.002 0.000 1.015 15 V CB -1.259 30.572 31.823 0.014 0.000 0.642 15 V HN 0.402 nan 8.190 nan 0.000 0.446 16 I N 2.376 122.941 120.570 -0.008 0.000 2.065 16 I HA -0.315 3.855 4.170 0.000 0.000 0.236 16 I C 2.551 178.621 176.117 -0.079 0.000 1.028 16 I CA 2.287 63.565 61.300 -0.036 0.000 1.299 16 I CB -1.156 36.828 38.000 -0.027 0.000 1.015 16 I HN 0.292 nan 8.210 nan 0.000 0.396 17 A N -0.237 122.540 122.820 -0.072 0.000 1.940 17 A HA -0.196 4.124 4.320 0.000 0.000 0.219 17 A C 2.182 179.689 177.584 -0.129 0.000 1.176 17 A CA 2.159 54.136 52.037 -0.099 0.000 0.631 17 A CB -1.135 17.820 19.000 -0.075 0.000 0.814 17 A HN 0.553 nan 8.150 nan 0.000 0.446 18 L N 0.113 121.276 121.223 -0.100 0.000 2.141 18 L HA -0.124 4.216 4.340 0.000 0.000 0.209 18 L C 2.906 179.677 176.870 -0.164 0.000 1.094 18 L CA 2.196 56.970 54.840 -0.109 0.000 0.763 18 L CB -0.808 41.210 42.059 -0.068 0.000 0.908 18 L HN 0.643 nan 8.230 nan 0.000 0.437 19 T N -5.609 108.846 114.554 -0.164 0.000 3.007 19 T HA -0.082 4.268 4.350 0.000 0.000 0.270 19 T C 1.578 175.986 174.700 -0.487 0.000 1.107 19 T CA 1.409 63.392 62.100 -0.195 0.000 1.118 19 T CB -0.212 68.597 68.868 -0.098 0.000 0.889 19 T HN 0.198 nan 8.240 nan 0.000 0.506 20 S N 0.925 116.255 115.700 -0.616 0.000 2.603 20 S HA 0.388 4.858 4.470 0.000 0.000 0.232 20 S C 0.731 174.754 174.600 -0.961 0.000 1.016 20 S CA -0.627 56.940 58.200 -1.056 0.000 0.976 20 S CB -0.054 62.903 63.200 -0.405 0.000 0.921 20 S HN 0.774 nan 8.310 nan 0.000 0.516 21 I N -0.215 120.015 120.570 -0.567 0.000 2.661 21 I HA 0.448 4.618 4.170 0.000 0.000 0.292 21 I C -0.734 175.232 176.117 -0.250 0.000 1.189 21 I CA -1.090 60.026 61.300 -0.306 0.000 1.123 21 I CB -0.682 37.254 38.000 -0.107 0.000 1.709 21 I HN -0.063 nan 8.210 nan 0.000 0.566 22 Y N 2.809 123.111 120.300 0.003 0.000 2.914 22 Y HA 0.217 4.767 4.550 0.000 0.000 0.348 22 Y C 1.785 177.682 175.900 -0.006 0.000 1.278 22 Y CA 1.268 59.365 58.100 -0.006 0.000 1.491 22 Y CB -0.289 38.167 38.460 -0.006 0.000 1.334 22 Y HN 0.740 nan 8.280 nan 0.000 0.650 23 G N -0.977 107.906 108.800 0.139 0.000 2.258 23 G HA2 -0.200 3.760 3.960 0.000 0.000 0.233 23 G HA3 -0.200 3.760 3.960 0.000 0.000 0.233 23 G C -0.285 174.590 174.900 -0.041 0.000 1.006 23 G CA -0.047 45.085 45.100 0.054 0.000 0.620 23 G HN 1.351 nan 8.290 nan 0.000 0.511 24 V N -2.007 117.870 119.914 -0.062 0.000 3.040 24 V HA 1.078 5.198 4.120 0.000 0.000 0.312 24 V C 0.440 176.486 176.094 -0.080 0.000 1.115 24 V CA 0.448 62.677 62.300 -0.118 0.000 0.998 24 V CB 1.631 33.344 31.823 -0.182 0.000 1.042 24 V HN 1.640 nan 8.190 nan 0.000 0.433 25 G N 1.506 110.262 108.800 -0.075 0.000 3.000 25 G HA2 0.371 4.331 3.960 0.000 0.000 0.170 25 G HA3 0.371 4.331 3.960 0.000 0.000 0.170 25 G C -0.036 174.830 174.900 -0.057 0.000 1.160 25 G CA -0.107 44.958 45.100 -0.060 0.000 0.945 25 G HN 0.627 nan 8.290 nan 0.000 0.593 26 K N 0.312 120.688 120.400 -0.038 0.000 1.985 26 K HA -0.048 4.272 4.320 0.000 0.000 0.210 26 K C 2.589 179.167 176.600 -0.037 0.000 1.047 26 K CA 2.183 58.451 56.287 -0.031 0.000 0.932 26 K CB -1.337 31.152 32.500 -0.019 0.000 0.716 26 K HN 0.423 nan 8.250 nan 0.000 0.439 27 T N 2.552 117.083 114.554 -0.038 0.000 2.595 27 T HA -0.126 4.224 4.350 0.000 0.000 0.264 27 T C 1.909 176.578 174.700 -0.051 0.000 1.058 27 T CA 1.255 63.332 62.100 -0.038 0.000 1.166 27 T CB -0.167 68.679 68.868 -0.036 0.000 0.863 27 T HN 0.154 nan 8.240 nan 0.000 0.415 28 R N 1.163 121.619 120.500 -0.074 0.000 2.139 28 R HA -0.030 4.310 4.340 0.000 0.000 0.243 28 R C 2.758 179.002 176.300 -0.094 0.000 1.145 28 R CA 1.049 57.084 56.100 -0.108 0.000 0.976 28 R CB -1.232 28.966 30.300 -0.170 0.000 0.866 28 R HN 0.409 nan 8.270 nan 0.000 0.449 29 S N 1.660 117.317 115.700 -0.072 0.000 2.406 29 S HA -0.191 4.279 4.470 0.000 0.000 0.211 29 S C 1.826 176.404 174.600 -0.035 0.000 1.045 29 S CA 1.919 60.088 58.200 -0.051 0.000 1.058 29 S CB -0.137 63.038 63.200 -0.041 0.000 1.044 29 S HN 0.500 nan 8.310 nan 0.000 0.413 30 K N 1.093 121.474 120.400 -0.031 0.000 2.293 30 K HA -0.067 4.253 4.320 0.000 0.000 0.204 30 K C 1.966 178.553 176.600 -0.022 0.000 1.045 30 K CA 1.457 57.729 56.287 -0.026 0.000 0.933 30 K CB -0.518 31.966 32.500 -0.027 0.000 0.736 30 K HN 0.349 nan 8.250 nan 0.000 0.463 31 A N 1.817 124.623 122.820 -0.025 0.000 1.898 31 A HA -0.022 4.298 4.320 0.000 0.000 0.216 31 A C 2.149 179.729 177.584 -0.007 0.000 1.181 31 A CA 1.185 53.212 52.037 -0.018 0.000 0.620 31 A CB -0.444 18.541 19.000 -0.026 0.000 0.819 31 A HN 0.322 nan 8.150 nan 0.000 0.442 32 I N -0.182 120.385 120.570 -0.005 0.000 2.252 32 I HA -0.240 3.930 4.170 0.000 0.000 0.245 32 I C 2.296 178.420 176.117 0.012 0.000 1.102 32 I CA 0.988 62.298 61.300 0.016 0.000 1.385 32 I CB -0.376 37.642 38.000 0.031 0.000 1.064 32 I HN 0.273 nan 8.210 nan 0.000 0.414 33 L N 0.673 121.896 121.223 -0.000 0.000 2.079 33 L HA -0.228 4.112 4.340 0.000 0.000 0.210 33 L C 2.916 179.785 176.870 -0.002 0.000 1.081 33 L CA 1.306 56.144 54.840 -0.002 0.000 0.752 33 L CB -0.834 41.218 42.059 -0.012 0.000 0.896 33 L HN 0.270 nan 8.230 nan 0.000 0.433 34 A N 0.330 123.148 122.820 -0.004 0.000 1.883 34 A HA -0.243 4.077 4.320 0.000 0.000 0.217 34 A C 2.603 180.188 177.584 0.001 0.000 1.186 34 A CA 1.935 53.970 52.037 -0.004 0.000 0.624 34 A CB -0.789 18.209 19.000 -0.004 0.000 0.822 34 A HN 0.414 nan 8.150 nan 0.000 0.444 35 A N -0.323 122.501 122.820 0.006 0.000 1.903 35 A HA 0.026 4.346 4.320 0.000 0.000 0.219 35 A C 2.286 179.875 177.584 0.008 0.000 1.191 35 A CA 2.523 54.565 52.037 0.009 0.000 0.638 35 A CB -0.942 18.067 19.000 0.015 0.000 0.823 35 A HN 1.320 nan 8.150 nan 0.000 0.451 36 A N -2.334 120.491 122.820 0.009 0.000 2.307 36 A HA 0.452 4.772 4.320 0.000 0.000 0.218 36 A C 1.652 179.240 177.584 0.006 0.000 1.228 36 A CA 1.039 53.081 52.037 0.009 0.000 0.857 36 A CB -0.890 18.117 19.000 0.011 0.000 0.897 36 A HN 2.061 nan 8.150 nan 0.000 0.495 37 G N -0.320 108.482 108.800 0.003 0.000 2.136 37 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 37 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 37 G C 0.248 175.148 174.900 -0.001 0.000 0.989 37 G CA 0.650 45.750 45.100 0.000 0.000 0.682 37 G HN 1.322 nan 8.290 nan 0.000 0.522 38 I N -3.470 117.099 120.570 -0.002 0.000 3.516 38 I HA 1.014 5.184 4.170 0.000 0.000 0.297 38 I C 0.162 176.266 176.117 -0.021 0.000 1.139 38 I CA -1.103 60.193 61.300 -0.006 0.000 1.020 38 I CB 1.907 39.914 38.000 0.012 0.000 1.341 38 I HN 0.857 nan 8.210 nan 0.000 0.490 39 A N 0.352 123.147 122.820 -0.042 0.000 2.529 39 A HA 0.420 4.740 4.320 0.000 0.000 0.296 39 A C 0.259 177.780 177.584 -0.105 0.000 1.205 39 A CA -0.057 51.934 52.037 -0.076 0.000 0.671 39 A CB 0.760 19.697 19.000 -0.106 0.000 1.301 39 A HN 0.875 nan 8.150 nan 0.000 0.450 40 E N -0.514 119.615 120.200 -0.119 0.000 2.153 40 E HA -0.177 4.173 4.350 0.000 0.000 0.194 40 E C -0.089 176.304 176.600 -0.346 0.000 0.988 40 E CA 1.818 58.145 56.400 -0.121 0.000 0.811 40 E CB -0.046 29.607 29.700 -0.078 0.000 0.746 40 E HN 0.463 nan 8.360 nan 0.000 0.466 41 D N 0.189 120.276 120.400 -0.522 0.000 2.474 41 D HA 0.115 4.755 4.640 0.000 0.000 0.213 41 D C -0.064 175.667 176.300 -0.948 0.000 1.120 41 D CA 0.305 53.877 54.000 -0.714 0.000 0.836 41 D CB 1.549 42.188 40.800 -0.267 0.000 1.019 41 D HN 0.193 nan 8.370 nan 0.000 0.507 42 V N -2.255 117.284 119.914 -0.625 0.000 3.078 42 V HA 0.615 4.735 4.120 0.000 0.000 0.311 42 V C -0.507 175.653 176.094 0.111 0.000 1.138 42 V CA -1.020 61.182 62.300 -0.164 0.000 1.007 42 V CB 2.743 34.534 31.823 -0.053 0.000 1.045 42 V HN -0.301 nan 8.190 nan 0.000 0.432 43 K N 1.537 122.085 120.400 0.247 0.000 2.132 43 K HA 0.609 4.929 4.320 0.000 0.000 0.241 43 K C 0.776 177.448 176.600 0.121 0.000 1.000 43 K CA -0.637 55.803 56.287 0.254 0.000 0.911 43 K CB 1.905 34.511 32.500 0.177 0.000 1.093 43 K HN 0.647 nan 8.250 nan 0.000 0.460 44 I N 0.940 121.563 120.570 0.088 0.000 2.454 44 I HA -0.276 3.894 4.170 0.000 0.000 0.254 44 I C 1.642 177.806 176.117 0.079 0.000 1.156 44 I CA 1.103 62.436 61.300 0.055 0.000 1.433 44 I CB -0.149 37.856 38.000 0.008 0.000 1.082 44 I HN 0.576 nan 8.210 nan 0.000 0.432 45 S N 0.688 116.450 115.700 0.103 0.000 2.402 45 S HA -0.179 4.291 4.470 0.000 0.000 0.233 45 S C 1.667 176.305 174.600 0.064 0.000 1.030 45 S CA 1.293 59.549 58.200 0.094 0.000 1.003 45 S CB -0.219 63.029 63.200 0.079 0.000 0.813 45 S HN 0.505 nan 8.310 nan 0.000 0.477 46 E N 0.365 120.600 120.200 0.059 0.000 2.447 46 E HA 0.238 4.588 4.350 0.000 0.000 0.195 46 E C 0.647 177.266 176.600 0.032 0.000 1.028 46 E CA -0.228 56.197 56.400 0.041 0.000 0.876 46 E CB -0.420 29.303 29.700 0.038 0.000 0.885 46 E HN 0.328 nan 8.360 nan 0.000 0.500 47 L N 1.121 122.364 121.223 0.035 0.000 2.456 47 L HA -0.002 4.338 4.340 0.000 0.000 0.266 47 L C 0.205 177.088 176.870 0.022 0.000 1.258 47 L CA 0.511 55.367 54.840 0.026 0.000 0.823 47 L CB 0.509 42.583 42.059 0.026 0.000 1.100 47 L HN -0.167 nan 8.230 nan 0.000 0.531 48 S N -0.396 115.314 115.700 0.017 0.000 2.627 48 S HA 0.470 4.940 4.470 0.000 0.000 0.283 48 S C -0.438 174.170 174.600 0.012 0.000 1.127 48 S CA -0.665 57.544 58.200 0.014 0.000 0.863 48 S CB 1.755 64.961 63.200 0.011 0.000 1.121 48 S HN 0.538 nan 8.310 nan 0.000 0.479 49 E N 0.718 120.924 120.200 0.011 0.000 2.451 49 E HA 0.233 4.583 4.350 0.000 0.000 0.194 49 E C 1.185 177.789 176.600 0.007 0.000 1.027 49 E CA -0.003 56.403 56.400 0.010 0.000 0.914 49 E CB 0.161 29.867 29.700 0.010 0.000 1.054 49 E HN 0.740 nan 8.360 nan 0.000 0.461 50 G N 0.914 109.718 108.800 0.007 0.000 2.692 50 G HA2 -0.160 3.800 3.960 0.000 0.000 0.209 50 G HA3 -0.160 3.800 3.960 0.000 0.000 0.209 50 G C 1.376 176.279 174.900 0.005 0.000 1.166 50 G CA -0.017 45.086 45.100 0.005 0.000 0.844 50 G HN 0.124 nan 8.290 nan 0.000 0.596 51 Q N -0.021 119.783 119.800 0.006 0.000 2.197 51 Q HA -0.072 4.269 4.340 0.000 0.000 0.207 51 Q C 2.353 178.357 176.000 0.007 0.000 0.984 51 Q CA 1.053 56.860 55.803 0.007 0.000 0.869 51 Q CB -0.272 28.471 28.738 0.008 0.000 0.906 51 Q HN 0.526 nan 8.270 nan 0.000 0.426 52 I N 1.083 121.658 120.570 0.008 0.000 2.315 52 I HA -0.349 3.821 4.170 0.000 0.000 0.251 52 I C 0.806 176.926 176.117 0.005 0.000 1.125 52 I CA 1.595 62.899 61.300 0.007 0.000 1.392 52 I CB 0.052 38.057 38.000 0.007 0.000 1.065 52 I HN 0.213 nan 8.210 nan 0.000 0.424 53 D N -0.643 119.759 120.400 0.004 0.000 2.085 53 D HA -0.198 4.442 4.640 0.000 0.000 0.199 53 D C 2.077 178.378 176.300 0.001 0.000 0.981 53 D CA 1.748 55.748 54.000 0.001 0.000 0.834 53 D CB -0.338 40.463 40.800 0.000 0.000 0.992 53 D HN 0.173 nan 8.370 nan 0.000 0.457 54 T N -0.093 114.463 114.554 0.003 0.000 2.962 54 T HA -0.084 4.266 4.350 0.000 0.000 0.270 54 T C 1.663 176.369 174.700 0.010 0.000 1.088 54 T CA 0.320 62.422 62.100 0.005 0.000 1.127 54 T CB -0.277 68.594 68.868 0.006 0.000 0.883 54 T HN -0.058 nan 8.240 nan 0.000 0.493 55 L N 1.664 122.894 121.223 0.011 0.000 1.943 55 L HA 0.030 4.370 4.340 0.000 0.000 0.215 55 L C 2.574 179.455 176.870 0.019 0.000 1.074 55 L CA 1.931 56.781 54.840 0.017 0.000 0.759 55 L CB -0.797 41.270 42.059 0.013 0.000 0.888 55 L HN 0.161 nan 8.230 nan 0.000 0.433 56 R N -0.412 120.093 120.500 0.010 0.000 2.096 56 R HA -0.154 4.186 4.340 0.000 0.000 0.235 56 R C 1.881 178.179 176.300 -0.004 0.000 1.127 56 R CA 1.361 57.464 56.100 0.005 0.000 0.968 56 R CB -0.580 29.719 30.300 -0.002 0.000 0.861 56 R HN 0.502 nan 8.270 nan 0.000 0.440 57 D N 0.678 121.073 120.400 -0.009 0.000 2.123 57 D HA -0.178 4.462 4.640 0.000 0.000 0.196 57 D C 1.595 177.875 176.300 -0.034 0.000 0.992 57 D CA 1.382 55.368 54.000 -0.024 0.000 0.833 57 D CB -0.119 40.671 40.800 -0.016 0.000 0.954 57 D HN 0.388 nan 8.370 nan 0.000 0.455 58 E N -0.130 120.069 120.200 -0.000 0.000 2.158 58 E HA -0.031 4.319 4.350 0.000 0.000 0.191 58 E C 2.077 178.716 176.600 0.066 0.000 0.982 58 E CA 0.186 56.602 56.400 0.027 0.000 0.823 58 E CB 0.348 30.087 29.700 0.066 0.000 0.766 58 E HN 0.054 nan 8.360 nan 0.000 0.468 59 V N 0.937 120.901 119.914 0.083 0.000 3.129 59 V HA -0.048 4.072 4.120 0.000 0.000 0.259 59 V C 1.962 178.080 176.094 0.041 0.000 1.116 59 V CA 1.240 63.646 62.300 0.177 0.000 1.127 59 V CB -0.063 31.834 31.823 0.122 0.000 0.742 59 V HN 0.244 nan 8.190 nan 0.000 0.474 60 A N -0.189 122.573 122.820 -0.098 0.000 2.239 60 A HA -0.064 4.256 4.320 0.000 0.000 0.209 60 A C 1.910 179.317 177.584 -0.295 0.000 1.171 60 A CA 0.773 52.728 52.037 -0.136 0.000 0.768 60 A CB -0.318 18.622 19.000 -0.100 0.000 0.790 60 A HN 0.545 nan 8.150 nan 0.000 0.478 61 K N -0.842 119.138 120.400 -0.700 0.000 2.417 61 K HA 0.264 4.584 4.320 0.000 0.000 0.196 61 K C -1.093 174.899 176.600 -1.013 0.000 1.023 61 K CA 0.072 55.800 56.287 -0.932 0.000 1.122 61 K CB 0.144 31.924 32.500 -1.201 0.000 0.850 61 K HN 0.442 nan 8.250 nan 0.000 0.521 62 F N -0.488 119.465 119.950 0.005 0.000 2.613 62 F HA 0.320 4.847 4.527 0.000 0.000 0.314 62 F C -0.049 175.759 175.800 0.014 0.000 1.075 62 F CA -1.518 56.487 58.000 0.009 0.000 0.945 62 F CB 0.893 39.898 39.000 0.008 0.000 1.310 62 F HN -0.432 nan 8.300 nan 0.000 0.467 63 V N 2.653 122.704 119.914 0.229 0.000 2.539 63 V HA 0.826 4.946 4.120 0.000 0.000 0.292 63 V C -0.250 175.931 176.094 0.146 0.000 1.045 63 V CA -0.640 61.742 62.300 0.137 0.000 0.945 63 V CB 1.324 33.207 31.823 0.101 0.000 0.993 63 V HN 0.744 nan 8.190 nan 0.000 0.464 64 V N 0.407 120.398 119.914 0.128 0.000 3.203 64 V HA 0.746 4.866 4.120 0.000 0.000 0.305 64 V C -0.367 175.833 176.094 0.177 0.000 1.361 64 V CA -0.822 61.573 62.300 0.158 0.000 1.066 64 V CB 1.258 33.150 31.823 0.116 0.000 1.085 64 V HN 0.888 nan 8.190 nan 0.000 0.456 65 E N 0.157 120.539 120.200 0.303 0.000 3.911 65 E HA -0.314 4.036 4.350 0.000 0.000 0.227 65 E C 1.216 177.903 176.600 0.145 0.000 1.503 65 E CA 1.029 57.620 56.400 0.319 0.000 2.398 65 E CB -1.305 28.506 29.700 0.186 0.000 2.117 65 E HN 1.596 nan 8.360 nan 0.000 0.454 66 G N 0.396 109.243 108.800 0.079 0.000 2.547 66 G HA2 -0.370 3.590 3.960 0.000 0.000 0.221 66 G HA3 -0.370 3.590 3.960 0.000 0.000 0.221 66 G C 0.866 175.766 174.900 0.000 0.000 1.140 66 G CA 2.190 47.296 45.100 0.009 0.000 0.760 66 G HN 0.572 nan 8.290 nan 0.000 0.583 67 D N -0.141 120.274 120.400 0.025 0.000 2.092 67 D HA -0.098 4.542 4.640 0.000 0.000 0.193 67 D C 2.258 178.568 176.300 0.017 0.000 0.994 67 D CA 0.911 54.923 54.000 0.021 0.000 0.828 67 D CB -0.237 40.583 40.800 0.033 0.000 0.963 67 D HN 0.241 nan 8.370 nan 0.000 0.450 68 L N 1.093 122.335 121.223 0.033 0.000 1.989 68 L HA -0.124 4.216 4.340 0.000 0.000 0.211 68 L C 1.817 178.679 176.870 -0.013 0.000 1.071 68 L CA 1.712 56.569 54.840 0.029 0.000 0.749 68 L CB -0.393 41.710 42.059 0.073 0.000 0.890 68 L HN -0.095 nan 8.230 nan 0.000 0.431 69 R N 0.050 120.517 120.500 -0.055 0.000 2.261 69 R HA -0.155 4.185 4.340 0.000 0.000 0.236 69 R C 2.136 178.397 176.300 -0.066 0.000 1.141 69 R CA 1.182 57.221 56.100 -0.100 0.000 1.001 69 R CB -0.842 29.361 30.300 -0.162 0.000 0.866 69 R HN 0.545 nan 8.270 nan 0.000 0.468 70 R N 0.877 121.354 120.500 -0.038 0.000 2.052 70 R HA -0.027 4.313 4.340 0.000 0.000 0.224 70 R C 2.161 178.447 176.300 -0.023 0.000 1.165 70 R CA 0.993 57.076 56.100 -0.028 0.000 0.939 70 R CB -0.375 29.916 30.300 -0.015 0.000 0.834 70 R HN 0.256 nan 8.270 nan 0.000 0.435 71 E N 0.989 121.182 120.200 -0.012 0.000 2.132 71 E HA -0.284 4.066 4.350 0.000 0.000 0.218 71 E C 2.002 178.596 176.600 -0.011 0.000 1.058 71 E CA 1.951 58.347 56.400 -0.005 0.000 0.882 71 E CB -0.340 29.363 29.700 0.005 0.000 0.774 71 E HN 0.220 nan 8.360 nan 0.000 0.467 72 I N 1.011 121.570 120.570 -0.018 0.000 2.113 72 I HA -0.286 3.884 4.170 0.000 0.000 0.242 72 I C 2.333 178.429 176.117 -0.035 0.000 1.064 72 I CA 1.567 62.852 61.300 -0.026 0.000 1.320 72 I CB -1.235 36.741 38.000 -0.040 0.000 1.028 72 I HN 0.041 nan 8.210 nan 0.000 0.406 73 S N 0.324 115.997 115.700 -0.044 0.000 2.447 73 S HA -0.060 4.410 4.470 0.000 0.000 0.233 73 S C 1.900 176.477 174.600 -0.038 0.000 1.006 73 S CA 0.874 59.042 58.200 -0.053 0.000 0.957 73 S CB -0.210 62.958 63.200 -0.054 0.000 0.773 73 S HN 0.418 nan 8.310 nan 0.000 0.507 74 M N 0.808 120.394 119.600 -0.023 0.000 2.460 74 M HA -0.004 4.476 4.480 0.000 0.000 0.263 74 M C 1.642 177.938 176.300 -0.006 0.000 1.071 74 M CA 0.901 56.194 55.300 -0.012 0.000 1.096 74 M CB -0.246 32.350 32.600 -0.006 0.000 1.408 74 M HN 0.128 nan 8.290 nan 0.000 0.463 75 S N -0.048 115.648 115.700 -0.008 0.000 2.506 75 S HA 0.236 4.706 4.470 0.000 0.000 0.219 75 S C 1.673 176.279 174.600 0.010 0.000 1.031 75 S CA 0.017 58.220 58.200 0.005 0.000 0.911 75 S CB 0.108 63.312 63.200 0.006 0.000 0.812 75 S HN 0.404 nan 8.310 nan 0.000 0.497 76 I N 1.475 122.034 120.570 -0.018 0.000 2.676 76 I HA -0.036 4.134 4.170 0.000 0.000 0.259 76 I C 2.225 178.343 176.117 0.000 0.000 1.194 76 I CA 1.083 62.358 61.300 -0.042 0.000 1.473 76 I CB -0.183 37.721 38.000 -0.159 0.000 1.096 76 I HN 0.127 nan 8.210 nan 0.000 0.443 77 K N 1.499 121.898 120.400 -0.001 0.000 2.308 77 K HA 0.055 4.375 4.320 0.000 0.000 0.197 77 K C 2.052 178.668 176.600 0.026 0.000 1.049 77 K CA 0.442 56.733 56.287 0.008 0.000 0.991 77 K CB -0.098 32.397 32.500 -0.009 0.000 0.836 77 K HN -0.024 nan 8.250 nan 0.000 0.500 78 R N 0.735 121.250 120.500 0.025 0.000 2.179 78 R HA -0.195 4.145 4.340 0.000 0.000 0.238 78 R C 1.976 178.303 176.300 0.044 0.000 1.119 78 R CA 2.633 58.751 56.100 0.030 0.000 0.915 78 R CB -0.783 29.533 30.300 0.028 0.000 0.870 78 R HN 0.259 nan 8.270 nan 0.000 0.432 79 L N -0.219 121.045 121.223 0.068 0.000 2.081 79 L HA -0.243 4.097 4.340 0.000 0.000 0.212 79 L C 2.621 179.532 176.870 0.067 0.000 1.080 79 L CA 1.527 56.415 54.840 0.079 0.000 0.754 79 L CB -0.468 41.675 42.059 0.141 0.000 0.893 79 L HN 0.385 nan 8.230 nan 0.000 0.433 80 M N -0.780 118.876 119.600 0.093 0.000 2.506 80 M HA -0.066 4.414 4.480 0.000 0.000 0.260 80 M C 0.700 177.022 176.300 0.038 0.000 1.104 80 M CA 0.938 56.279 55.300 0.068 0.000 1.112 80 M CB -0.147 32.504 32.600 0.086 0.000 1.401 80 M HN 0.127 nan 8.290 nan 0.000 0.473 81 D N 0.092 120.513 120.400 0.034 0.000 2.349 81 D HA 0.137 4.777 4.640 0.000 0.000 0.214 81 D C 1.565 177.878 176.300 0.021 0.000 1.063 81 D CA 0.496 54.510 54.000 0.022 0.000 0.847 81 D CB 0.332 41.143 40.800 0.018 0.000 0.933 81 D HN 0.292 nan 8.370 nan 0.000 0.513 82 L N -0.717 120.521 121.223 0.025 0.000 2.556 82 L HA 0.229 4.569 4.340 0.000 0.000 0.226 82 L C 1.318 178.201 176.870 0.020 0.000 1.089 82 L CA 0.287 55.140 54.840 0.023 0.000 0.864 82 L CB 0.325 42.401 42.059 0.028 0.000 1.067 82 L HN 0.138 nan 8.230 nan 0.000 0.477 83 G N -0.088 108.723 108.800 0.018 0.000 2.160 83 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 83 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 83 G C 0.341 175.253 174.900 0.021 0.000 1.008 83 G CA 0.097 45.206 45.100 0.015 0.000 0.724 83 G HN 0.304 nan 8.290 nan 0.000 0.514 84 C N -0.837 118.474 119.300 0.019 0.000 2.727 84 C HA 0.294 4.754 4.460 0.000 0.000 0.401 84 C C 2.046 177.061 174.990 0.041 0.000 1.294 84 C CA 0.444 59.484 59.018 0.036 0.000 2.134 84 C CB -0.081 27.672 27.740 0.022 0.000 2.724 84 C HN 0.523 nan 8.230 nan 0.000 0.677 85 Y N 1.964 122.228 120.300 -0.060 0.000 2.040 85 Y HA -0.259 4.291 4.550 0.000 0.000 0.275 85 Y C 2.532 178.349 175.900 -0.139 0.000 1.171 85 Y CA 2.207 60.261 58.100 -0.076 0.000 1.123 85 Y CB -0.372 38.055 38.460 -0.056 0.000 0.963 85 Y HN 0.655 nan 8.280 nan 0.000 0.493 86 R N 0.179 120.535 120.500 -0.239 0.000 2.105 86 R HA -0.129 4.211 4.340 0.000 0.000 0.239 86 R C 2.494 178.330 176.300 -0.774 0.000 1.135 86 R CA 0.948 56.756 56.100 -0.488 0.000 0.967 86 R CB -1.061 29.129 30.300 -0.184 0.000 0.861 86 R HN 0.563 nan 8.270 nan 0.000 0.442 87 G N 1.778 110.381 108.800 -0.328 0.000 2.910 87 G HA2 -0.266 3.694 3.960 0.000 0.000 0.206 87 G HA3 -0.266 3.694 3.960 0.000 0.000 0.206 87 G C 1.306 176.104 174.900 -0.171 0.000 1.406 87 G CA 0.791 45.807 45.100 -0.139 0.000 0.816 87 G HN 0.148 nan 8.290 nan 0.000 0.669 88 L N 0.087 121.242 121.223 -0.113 0.000 2.123 88 L HA -0.228 4.112 4.340 0.000 0.000 0.217 88 L C 3.126 179.899 176.870 -0.162 0.000 1.081 88 L CA 1.507 56.289 54.840 -0.097 0.000 0.772 88 L CB -0.442 41.579 42.059 -0.063 0.000 0.890 88 L HN 0.151 nan 8.230 nan 0.000 0.437 89 R N -0.661 119.645 120.500 -0.323 0.000 2.159 89 R HA -0.133 4.207 4.340 0.000 0.000 0.237 89 R C 2.077 178.232 176.300 -0.242 0.000 1.131 89 R CA 1.122 57.004 56.100 -0.363 0.000 0.982 89 R CB -0.697 29.249 30.300 -0.589 0.000 0.868 89 R HN 0.558 nan 8.270 nan 0.000 0.453 90 H N -0.392 118.617 119.070 -0.101 0.000 2.529 90 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 90 H C 1.677 176.973 175.328 -0.052 0.000 0.999 90 H CA 0.687 56.694 56.048 -0.069 0.000 1.256 90 H CB 0.209 29.938 29.762 -0.055 0.000 1.402 90 H HN 0.154 nan 8.280 nan 0.000 0.566 91 R N -0.036 120.494 120.500 0.050 0.000 2.254 91 R HA 0.182 4.522 4.340 0.000 0.000 0.193 91 R C 1.966 178.266 176.300 -0.000 0.000 0.929 91 R CA 0.030 56.145 56.100 0.025 0.000 1.038 91 R CB 0.529 30.837 30.300 0.014 0.000 1.009 91 R HN 0.118 nan 8.270 nan 0.000 0.512 92 R N 0.104 120.590 120.500 -0.024 0.000 2.210 92 R HA 0.098 4.438 4.340 0.000 0.000 0.203 92 R C 0.564 176.850 176.300 -0.023 0.000 1.010 92 R CA 0.646 56.728 56.100 -0.030 0.000 1.008 92 R CB 0.407 30.674 30.300 -0.054 0.000 0.923 92 R HN 0.245 nan 8.270 nan 0.000 0.469 93 G N 1.893 110.684 108.800 -0.014 0.000 2.351 93 G HA2 -0.250 3.710 3.960 0.000 0.000 0.297 93 G HA3 -0.250 3.710 3.960 0.000 0.000 0.297 93 G C -0.424 174.467 174.900 -0.015 0.000 1.054 93 G CA 0.065 45.166 45.100 0.001 0.000 1.123 93 G HN 0.145 nan 8.290 nan 0.000 0.512 94 L N -0.469 120.730 121.223 -0.039 0.000 2.465 94 L HA 0.493 4.833 4.340 0.000 0.000 0.257 94 L C -2.407 174.420 176.870 -0.071 0.000 0.988 94 L CA -2.638 52.173 54.840 -0.049 0.000 0.827 94 L CB 2.744 44.764 42.059 -0.065 0.000 1.397 94 L HN -0.111 nan 8.230 nan 0.000 0.410 95 P HA -0.006 nan 4.420 nan 0.000 0.262 95 P C 0.662 177.903 177.300 -0.097 0.000 1.199 95 P CA 0.037 63.112 63.100 -0.041 0.000 0.763 95 P CB 0.624 32.320 31.700 -0.008 0.000 0.790 96 V N 4.610 124.457 119.914 -0.111 0.000 2.809 96 V HA -0.178 3.942 4.120 0.000 0.000 0.256 96 V C 2.283 178.360 176.094 -0.029 0.000 1.080 96 V CA 1.445 63.624 62.300 -0.203 0.000 1.102 96 V CB -0.765 30.979 31.823 -0.132 0.000 0.705 96 V HN 0.533 nan 8.190 nan 0.000 0.475 97 R N 0.760 121.276 120.500 0.025 0.000 2.081 97 R HA 0.051 4.391 4.340 0.000 0.000 0.235 97 R C 1.416 177.783 176.300 0.111 0.000 1.131 97 R CA 1.037 57.178 56.100 0.069 0.000 0.960 97 R CB -1.029 29.296 30.300 0.042 0.000 0.856 97 R HN 0.609 nan 8.270 nan 0.000 0.436 98 G N -0.304 108.555 108.800 0.100 0.000 2.782 98 G HA2 -0.293 3.667 3.960 0.000 0.000 0.228 98 G HA3 -0.293 3.667 3.960 0.000 0.000 0.228 98 G C -0.164 174.784 174.900 0.080 0.000 1.372 98 G CA 0.219 45.401 45.100 0.137 0.000 0.862 98 G HN 0.186 nan 8.290 nan 0.000 0.547 99 Q N -2.839 117.003 119.800 0.071 0.000 5.520 99 Q HA -0.210 4.130 4.340 0.000 0.000 0.275 99 Q C 1.042 177.062 176.000 0.033 0.000 2.073 99 Q CA 2.393 58.221 55.803 0.041 0.000 0.524 99 Q CB -1.006 27.750 28.738 0.030 0.000 0.371 99 Q HN 1.121 nan 8.270 nan 0.000 0.780 100 R N 2.287 122.807 120.500 0.032 0.000 2.280 100 R HA 0.376 4.716 4.340 0.000 0.000 0.326 100 R C 0.896 177.217 176.300 0.034 0.000 1.080 100 R CA 0.746 56.863 56.100 0.028 0.000 1.002 100 R CB 0.411 30.721 30.300 0.018 0.000 1.136 100 R HN 0.336 nan 8.270 nan 0.000 0.509 101 T N 0.383 114.964 114.554 0.045 0.000 3.067 101 T HA -0.027 4.323 4.350 0.000 0.000 0.257 101 T C 0.764 175.475 174.700 0.018 0.000 1.105 101 T CA 0.293 62.423 62.100 0.049 0.000 1.104 101 T CB -0.050 68.876 68.868 0.097 0.000 0.925 101 T HN 0.436 nan 8.240 nan 0.000 0.498 102 K N 2.193 122.603 120.400 0.017 0.000 2.362 102 K HA 0.359 4.679 4.320 0.000 0.000 0.245 102 K C 0.384 176.986 176.600 0.003 0.000 1.040 102 K CA -0.596 55.696 56.287 0.008 0.000 0.961 102 K CB -0.336 32.170 32.500 0.010 0.000 1.252 102 K HN 0.156 nan 8.250 nan 0.000 0.503 103 T N -1.022 113.532 114.554 0.001 0.000 2.752 103 T HA -0.134 4.216 4.350 0.000 0.000 0.356 103 T C 0.290 174.992 174.700 0.003 0.000 1.067 103 T CA 0.559 62.660 62.100 0.001 0.000 1.124 103 T CB -0.361 68.507 68.868 0.001 0.000 1.058 103 T HN 0.889 nan 8.240 nan 0.000 0.532 104 N N -0.343 118.359 118.700 0.002 0.000 3.038 104 N HA -0.095 4.645 4.740 0.000 0.000 0.247 104 N C -0.292 175.220 175.510 0.002 0.000 1.106 104 N CA 0.526 53.578 53.050 0.003 0.000 0.672 104 N CB -1.524 36.966 38.487 0.005 0.000 1.022 104 N HN 1.130 nan 8.380 nan 0.000 0.565 105 A N 0.545 123.365 122.820 0.000 0.000 2.806 105 A HA 0.330 4.650 4.320 0.000 0.000 0.266 105 A C 0.850 178.433 177.584 -0.001 0.000 0.926 105 A CA -0.375 51.661 52.037 -0.002 0.000 1.068 105 A CB 0.433 19.430 19.000 -0.005 0.000 1.189 105 A HN 0.186 nan 8.150 nan 0.000 0.481 106 R N 0.254 120.754 120.500 0.000 0.000 2.543 106 R HA 0.154 4.494 4.340 0.000 0.000 0.323 106 R C 0.284 176.584 176.300 0.000 0.000 1.002 106 R CA 0.934 57.034 56.100 0.000 0.000 1.106 106 R CB -0.051 30.250 30.300 0.001 0.000 1.280 106 R HN 0.493 nan 8.270 nan 0.000 0.549 107 T N -2.751 111.803 114.554 0.001 0.000 3.442 107 T HA 0.413 4.763 4.350 0.000 0.000 0.295 107 T C 0.945 175.645 174.700 0.000 0.000 1.007 107 T CA -0.555 61.545 62.100 0.000 0.000 0.962 107 T CB 0.407 69.276 68.868 0.001 0.000 1.187 107 T HN -0.138 nan 8.240 nan 0.000 0.490 108 R N 1.150 121.650 120.500 0.000 0.000 2.573 108 R HA 0.269 4.609 4.340 0.000 0.000 0.224 108 R C 1.176 177.477 176.300 0.001 0.000 0.904 108 R CA 0.818 56.919 56.100 0.002 0.000 0.995 108 R CB 0.426 30.727 30.300 0.001 0.000 1.430 108 R HN 0.599 nan 8.270 nan 0.000 0.631 109 K N -1.653 118.746 120.400 -0.002 0.000 2.548 109 K HA 0.218 4.538 4.320 0.000 0.000 0.193 109 K C 0.798 177.397 176.600 -0.003 0.000 1.714 109 K CA 0.338 56.624 56.287 -0.002 0.000 1.024 109 K CB 0.729 33.228 32.500 -0.003 0.000 1.484 109 K HN 0.096 nan 8.250 nan 0.000 0.602 110 G N 2.378 111.176 108.800 -0.003 0.000 2.574 110 G HA2 -0.287 3.673 3.960 0.000 0.000 0.282 110 G HA3 -0.287 3.673 3.960 0.000 0.000 0.282 110 G C -2.362 172.537 174.900 -0.002 0.000 1.257 110 G CA 0.119 45.218 45.100 -0.002 0.000 0.956 110 G HN 0.233 nan 8.290 nan 0.000 0.560 111 P HA 0.260 nan 4.420 nan 0.000 0.282 111 P C 0.059 177.358 177.300 -0.001 0.000 1.286 111 P CA -0.429 62.670 63.100 -0.001 0.000 0.777 111 P CB 0.214 31.913 31.700 -0.001 0.000 1.184 112 R N 0.391 120.891 120.500 -0.001 0.000 2.474 112 R HA -0.015 4.325 4.340 0.000 0.000 0.290 112 R C 0.665 176.964 176.300 -0.001 0.000 0.918 112 R CA 0.740 56.840 56.100 -0.001 0.000 1.130 112 R CB -0.298 30.002 30.300 -0.000 0.000 0.881 112 R HN 0.384 nan 8.270 nan 0.000 0.416 113 K N 0.000 120.400 120.400 -0.001 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 -0.001 0.000 0.838 113 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543