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 2qp0_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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 R N 0.063 120.544 120.500 -0.031 0.000 2.200 2 R HA 0.083 4.423 4.340 0.000 0.000 0.234 2 R C 1.183 177.466 176.300 -0.027 0.000 1.127 2 R CA 1.738 57.817 56.100 -0.034 0.000 0.989 2 R CB -0.903 29.378 30.300 -0.032 0.000 0.869 2 R HN 0.821 nan 8.270 nan 0.000 0.459 3 I N -2.020 118.539 120.570 -0.019 0.000 4.817 3 I HA -0.503 3.667 4.170 0.000 0.000 0.041 3 I C 1.657 177.770 176.117 -0.006 0.000 0.632 3 I CA 2.093 63.386 61.300 -0.012 0.000 0.510 3 I CB -1.319 36.674 38.000 -0.012 0.000 0.512 3 I HN 0.335 nan 8.210 nan 0.000 0.153 4 A N -0.043 122.775 122.820 -0.005 0.000 2.013 4 A HA 0.664 4.984 4.320 0.000 0.000 0.204 4 A C 0.783 178.363 177.584 -0.007 0.000 1.262 4 A CA 1.282 53.322 52.037 0.004 0.000 0.800 4 A CB 0.615 19.627 19.000 0.020 0.000 0.909 4 A HN 1.149 nan 8.150 nan 0.000 0.472 5 G N -1.891 106.895 108.800 -0.023 0.000 2.579 5 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 5 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 5 G C 0.126 174.988 174.900 -0.064 0.000 1.484 5 G CA -0.146 44.931 45.100 -0.039 0.000 0.813 5 G HN 0.281 nan 8.290 nan 0.000 0.515 6 I N 0.216 120.745 120.570 -0.067 0.000 4.878 6 I HA -0.428 3.742 4.170 0.000 0.000 0.042 6 I C 1.390 177.460 176.117 -0.078 0.000 0.635 6 I CA 2.363 63.616 61.300 -0.079 0.000 0.306 6 I CB -1.369 36.561 38.000 -0.116 0.000 0.370 6 I HN 0.818 nan 8.210 nan 0.000 0.154 7 N N 2.893 121.531 118.700 -0.104 0.000 1.801 7 N HA -0.048 4.692 4.740 0.000 0.000 0.315 7 N C -0.076 175.396 175.510 -0.065 0.000 1.326 7 N CA 0.647 53.645 53.050 -0.087 0.000 0.840 7 N CB -0.465 37.966 38.487 -0.093 0.000 1.126 7 N HN 0.554 nan 8.380 nan 0.000 0.499 8 I N -0.187 120.345 120.570 -0.064 0.000 2.661 8 I HA 0.349 4.519 4.170 0.000 0.000 0.292 8 I C -2.228 173.836 176.117 -0.090 0.000 1.189 8 I CA -2.185 59.075 61.300 -0.066 0.000 1.123 8 I CB 0.220 38.184 38.000 -0.060 0.000 1.709 8 I HN 0.162 nan 8.210 nan 0.000 0.566 9 P HA 0.232 nan 4.420 nan 0.000 0.271 9 P C -0.833 176.381 177.300 -0.144 0.000 1.220 9 P CA 0.460 63.502 63.100 -0.096 0.000 0.768 9 P CB 1.605 33.273 31.700 -0.054 0.000 0.848 10 D N 1.089 121.336 120.400 -0.255 0.000 2.609 10 D HA 0.169 4.809 4.640 0.000 0.000 0.239 10 D C -0.676 175.357 176.300 -0.445 0.000 1.229 10 D CA -0.172 53.583 54.000 -0.407 0.000 0.808 10 D CB 1.081 41.474 40.800 -0.678 0.000 1.448 10 D HN 0.471 nan 8.370 nan 0.000 0.433 11 H N -0.025 119.056 119.070 0.018 0.000 2.904 11 H HA -0.105 4.451 4.556 -0.000 0.000 0.333 11 H C -0.635 174.709 175.328 0.027 0.000 1.271 11 H CA 0.626 56.687 56.048 0.021 0.000 1.183 11 H CB -1.259 28.510 29.762 0.012 0.000 1.519 11 H HN 0.297 nan 8.280 nan 0.000 0.441 12 K N -0.096 120.383 120.400 0.132 0.000 2.625 12 K HA 0.250 4.570 4.320 0.000 0.000 0.284 12 K C 0.140 176.842 176.600 0.170 0.000 0.984 12 K CA -0.671 55.680 56.287 0.107 0.000 0.865 12 K CB 1.479 34.007 32.500 0.046 0.000 1.468 12 K HN 0.418 nan 8.250 nan 0.000 0.407 13 H N 0.413 119.495 119.070 0.020 0.000 3.044 13 H HA -0.069 4.487 4.556 0.000 0.000 0.356 13 H C 1.328 176.660 175.328 0.007 0.000 1.134 13 H CA 0.485 56.540 56.048 0.013 0.000 1.387 13 H CB 0.876 30.643 29.762 0.009 0.000 1.325 13 H HN 0.735 nan 8.280 nan 0.000 0.609 14 A N 2.682 125.558 122.820 0.092 0.000 1.844 14 A HA -0.213 4.107 4.320 0.000 0.000 0.214 14 A C 2.530 180.141 177.584 0.045 0.000 1.217 14 A CA 2.009 54.070 52.037 0.041 0.000 0.644 14 A CB -1.099 17.902 19.000 0.001 0.000 0.850 14 A HN 0.539 nan 8.150 nan 0.000 0.456 15 V N 0.398 120.336 119.914 0.040 0.000 2.250 15 V HA -0.321 3.799 4.120 0.000 0.000 0.253 15 V C 2.427 178.545 176.094 0.040 0.000 1.065 15 V CA 2.163 64.481 62.300 0.030 0.000 1.039 15 V CB -0.877 30.963 31.823 0.029 0.000 0.647 15 V HN 0.620 nan 8.190 nan 0.000 0.446 16 I N 0.041 120.650 120.570 0.063 0.000 2.502 16 I HA -0.256 3.914 4.170 0.000 0.000 0.258 16 I C 2.327 178.463 176.117 0.032 0.000 1.172 16 I CA 1.933 63.259 61.300 0.044 0.000 1.430 16 I CB -0.842 37.181 38.000 0.038 0.000 1.086 16 I HN 0.369 nan 8.210 nan 0.000 0.440 17 A N 0.600 123.443 122.820 0.038 0.000 1.843 17 A HA -0.132 4.188 4.320 0.000 0.000 0.213 17 A C 2.051 179.641 177.584 0.010 0.000 1.202 17 A CA 0.846 52.895 52.037 0.019 0.000 0.607 17 A CB -0.869 18.143 19.000 0.021 0.000 0.847 17 A HN 0.357 nan 8.150 nan 0.000 0.445 18 L N 1.101 122.331 121.223 0.012 0.000 2.197 18 L HA -0.234 4.106 4.340 0.000 0.000 0.215 18 L C 2.826 179.710 176.870 0.022 0.000 1.095 18 L CA 2.157 57.004 54.840 0.012 0.000 0.764 18 L CB -1.306 40.757 42.059 0.006 0.000 0.897 18 L HN 0.690 nan 8.230 nan 0.000 0.436 19 T N -4.536 110.032 114.554 0.025 0.000 2.680 19 T HA -0.306 4.044 4.350 0.000 0.000 0.268 19 T C 1.552 176.275 174.700 0.039 0.000 1.033 19 T CA 1.386 63.506 62.100 0.034 0.000 1.152 19 T CB -0.780 68.104 68.868 0.027 0.000 0.859 19 T HN 0.277 nan 8.240 nan 0.000 0.452 20 S N 1.312 117.026 115.700 0.024 0.000 4.027 20 S HA 0.404 4.874 4.470 0.000 0.000 0.188 20 S C -0.314 174.299 174.600 0.021 0.000 1.230 20 S CA -0.576 57.635 58.200 0.019 0.000 0.920 20 S CB -1.656 61.540 63.200 -0.006 0.000 1.577 20 S HN 0.488 nan 8.310 nan 0.000 0.445 21 I N 2.088 122.693 120.570 0.059 0.000 2.752 21 I HA 0.204 4.374 4.170 0.000 0.000 0.295 21 I C 0.511 176.736 176.117 0.181 0.000 1.219 21 I CA -0.863 60.485 61.300 0.080 0.000 1.030 21 I CB 1.648 39.699 38.000 0.085 0.000 1.259 21 I HN 0.285 nan 8.210 nan 0.000 0.423 22 Y N 3.078 123.395 120.300 0.028 0.000 2.283 22 Y HA -0.198 4.352 4.550 0.000 0.000 0.285 22 Y C 1.523 177.440 175.900 0.027 0.000 1.176 22 Y CA 0.740 58.852 58.100 0.020 0.000 1.229 22 Y CB 0.311 38.777 38.460 0.010 0.000 0.975 22 Y HN 0.690 nan 8.280 nan 0.000 0.537 23 G N -0.224 108.699 108.800 0.206 0.000 4.876 23 G HA2 0.393 4.353 3.960 0.000 0.000 0.219 23 G HA3 0.393 4.353 3.960 0.000 0.000 0.219 23 G C -1.476 173.570 174.900 0.242 0.000 0.877 23 G CA 0.100 45.286 45.100 0.144 0.000 0.718 23 G HN 0.060 nan 8.290 nan 0.000 0.518 24 V N -1.812 118.225 119.914 0.205 0.000 2.888 24 V HA 1.031 5.151 4.120 0.000 0.000 0.309 24 V C -0.035 176.129 176.094 0.117 0.000 1.114 24 V CA -0.306 62.115 62.300 0.202 0.000 0.940 24 V CB 1.703 33.611 31.823 0.142 0.000 1.021 24 V HN 0.683 nan 8.190 nan 0.000 0.426 25 G N 2.028 110.881 108.800 0.090 0.000 2.605 25 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 25 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 25 G C 0.084 174.998 174.900 0.023 0.000 1.304 25 G CA -0.797 44.337 45.100 0.056 0.000 0.941 25 G HN 0.708 nan 8.290 nan 0.000 0.475 26 K N -0.101 120.312 120.400 0.021 0.000 2.207 26 K HA -0.157 4.163 4.320 0.000 0.000 0.208 26 K C 2.470 179.069 176.600 -0.003 0.000 1.046 26 K CA 2.040 58.334 56.287 0.011 0.000 0.929 26 K CB -0.521 31.989 32.500 0.017 0.000 0.720 26 K HN 0.500 nan 8.250 nan 0.000 0.463 27 T N 0.571 115.125 114.554 -0.001 0.000 2.737 27 T HA -0.092 4.258 4.350 0.000 0.000 0.265 27 T C 1.950 176.619 174.700 -0.052 0.000 1.038 27 T CA 0.877 62.970 62.100 -0.013 0.000 1.144 27 T CB 0.031 68.904 68.868 0.007 0.000 0.866 27 T HN 0.153 nan 8.240 nan 0.000 0.434 28 R N 0.622 121.071 120.500 -0.085 0.000 2.127 28 R HA 0.150 4.490 4.340 0.000 0.000 0.217 28 R C 2.721 178.916 176.300 -0.175 0.000 1.074 28 R CA 0.762 56.735 56.100 -0.212 0.000 0.991 28 R CB -0.538 29.521 30.300 -0.401 0.000 0.895 28 R HN 0.325 nan 8.270 nan 0.000 0.450 29 S N 0.432 116.075 115.700 -0.096 0.000 2.428 29 S HA -0.034 4.436 4.470 0.000 0.000 0.230 29 S C 1.817 176.387 174.600 -0.050 0.000 1.014 29 S CA 0.936 59.097 58.200 -0.064 0.000 0.957 29 S CB 0.112 63.298 63.200 -0.024 0.000 0.784 29 S HN 0.219 nan 8.310 nan 0.000 0.499 30 K N 0.355 120.729 120.400 -0.043 0.000 2.062 30 K HA 0.082 4.402 4.320 0.000 0.000 0.205 30 K C 2.259 178.834 176.600 -0.042 0.000 1.051 30 K CA 1.030 57.298 56.287 -0.032 0.000 0.941 30 K CB -0.321 32.167 32.500 -0.021 0.000 0.719 30 K HN 0.418 nan 8.250 nan 0.000 0.440 31 A N 1.319 124.103 122.820 -0.059 0.000 1.929 31 A HA -0.098 4.222 4.320 0.000 0.000 0.216 31 A C 2.008 179.552 177.584 -0.067 0.000 1.176 31 A CA 0.818 52.819 52.037 -0.060 0.000 0.628 31 A CB -0.416 18.541 19.000 -0.072 0.000 0.816 31 A HN 0.374 nan 8.150 nan 0.000 0.444 32 I N -0.292 120.225 120.570 -0.088 0.000 2.286 32 I HA -0.246 3.924 4.170 0.000 0.000 0.248 32 I C 2.187 178.273 176.117 -0.051 0.000 1.115 32 I CA 1.092 62.343 61.300 -0.081 0.000 1.392 32 I CB -0.082 37.857 38.000 -0.101 0.000 1.065 32 I HN 0.350 nan 8.210 nan 0.000 0.418 33 L N 0.743 121.940 121.223 -0.044 0.000 1.956 33 L HA -0.260 4.080 4.340 0.000 0.000 0.216 33 L C 2.862 179.715 176.870 -0.028 0.000 1.073 33 L CA 1.751 56.573 54.840 -0.031 0.000 0.762 33 L CB -1.053 40.990 42.059 -0.028 0.000 0.889 33 L HN 0.309 nan 8.230 nan 0.000 0.433 34 A N -0.224 122.579 122.820 -0.028 0.000 1.948 34 A HA -0.229 4.091 4.320 0.000 0.000 0.220 34 A C 2.475 180.045 177.584 -0.023 0.000 1.177 34 A CA 1.944 53.966 52.037 -0.024 0.000 0.636 34 A CB -0.751 18.235 19.000 -0.023 0.000 0.815 34 A HN 0.490 nan 8.150 nan 0.000 0.449 35 A N -0.482 122.321 122.820 -0.028 0.000 1.902 35 A HA 0.197 4.517 4.320 0.000 0.000 0.217 35 A C 2.399 179.971 177.584 -0.020 0.000 1.181 35 A CA 2.021 54.043 52.037 -0.025 0.000 0.623 35 A CB -0.772 18.209 19.000 -0.033 0.000 0.818 35 A HN 1.094 nan 8.150 nan 0.000 0.443 36 A N -2.170 120.637 122.820 -0.021 0.000 2.081 36 A HA 0.429 4.749 4.320 0.000 0.000 0.214 36 A C 1.622 179.198 177.584 -0.014 0.000 1.158 36 A CA 1.244 53.271 52.037 -0.016 0.000 0.724 36 A CB -0.565 18.425 19.000 -0.017 0.000 0.826 36 A HN 1.964 nan 8.150 nan 0.000 0.463 37 G N -0.400 108.390 108.800 -0.016 0.000 2.288 37 G HA2 -0.089 3.871 3.960 0.000 0.000 0.205 37 G HA3 -0.089 3.871 3.960 0.000 0.000 0.205 37 G C -0.373 174.518 174.900 -0.016 0.000 1.071 37 G CA 0.026 45.117 45.100 -0.015 0.000 0.788 37 G HN 0.363 nan 8.290 nan 0.000 0.491 38 I N -0.096 120.463 120.570 -0.019 0.000 2.569 38 I HA 0.784 4.954 4.170 0.000 0.000 0.296 38 I C 0.828 176.930 176.117 -0.025 0.000 1.028 38 I CA -0.959 60.329 61.300 -0.020 0.000 1.082 38 I CB 1.398 39.387 38.000 -0.018 0.000 1.264 38 I HN 0.356 nan 8.210 nan 0.000 0.429 39 A N 4.655 127.457 122.820 -0.030 0.000 2.296 39 A HA 0.354 4.674 4.320 0.000 0.000 0.264 39 A C 0.872 178.429 177.584 -0.045 0.000 1.097 39 A CA -0.168 51.845 52.037 -0.040 0.000 0.811 39 A CB 0.349 19.319 19.000 -0.050 0.000 1.072 39 A HN 0.761 nan 8.150 nan 0.000 0.495 40 E N 0.046 120.215 120.200 -0.053 0.000 2.479 40 E HA -0.044 4.306 4.350 0.000 0.000 0.193 40 E C 0.196 176.737 176.600 -0.099 0.000 1.049 40 E CA 0.806 57.178 56.400 -0.046 0.000 0.870 40 E CB 0.140 29.825 29.700 -0.026 0.000 0.944 40 E HN 0.849 nan 8.360 nan 0.000 0.492 41 D N 0.884 121.178 120.400 -0.177 0.000 2.463 41 D HA -0.045 4.595 4.640 0.000 0.000 0.237 41 D C 1.128 177.240 176.300 -0.315 0.000 1.013 41 D CA 0.139 53.889 54.000 -0.417 0.000 0.910 41 D CB -0.263 40.322 40.800 -0.358 0.000 1.080 41 D HN -0.025 nan 8.370 nan 0.000 0.498 42 V N 1.103 120.930 119.914 -0.146 0.000 2.644 42 V HA 0.004 4.124 4.120 0.000 0.000 0.303 42 V C -0.005 176.075 176.094 -0.025 0.000 1.058 42 V CA -0.566 61.691 62.300 -0.071 0.000 1.228 42 V CB -0.747 31.052 31.823 -0.041 0.000 0.861 42 V HN -0.083 nan 8.190 nan 0.000 0.484 43 K N 4.052 124.461 120.400 0.015 0.000 2.138 43 K HA 0.511 4.831 4.320 0.000 0.000 0.251 43 K C 0.839 177.470 176.600 0.051 0.000 1.015 43 K CA -0.323 56.005 56.287 0.067 0.000 0.917 43 K CB 0.424 32.986 32.500 0.103 0.000 1.021 43 K HN 0.516 nan 8.250 nan 0.000 0.485 44 I N -0.039 120.565 120.570 0.057 0.000 2.335 44 I HA -0.204 3.966 4.170 0.000 0.000 0.251 44 I C 0.608 176.755 176.117 0.051 0.000 1.129 44 I CA 1.347 62.669 61.300 0.036 0.000 1.402 44 I CB -0.371 37.633 38.000 0.007 0.000 1.069 44 I HN 0.346 nan 8.210 nan 0.000 0.424 45 S N 0.805 116.560 115.700 0.092 0.000 4.183 45 S HA 0.175 4.645 4.470 0.000 0.000 0.195 45 S C 0.922 175.553 174.600 0.051 0.000 1.421 45 S CA 0.139 58.394 58.200 0.091 0.000 0.920 45 S CB -0.446 62.839 63.200 0.142 0.000 1.525 45 S HN 0.599 nan 8.310 nan 0.000 0.447 46 E N 0.720 120.940 120.200 0.033 0.000 2.090 46 E HA 0.087 4.438 4.350 0.000 0.000 0.208 46 E C 0.212 176.818 176.600 0.011 0.000 1.032 46 E CA -0.127 56.285 56.400 0.018 0.000 1.430 46 E CB -0.395 29.312 29.700 0.013 0.000 3.680 46 E HN 0.258 nan 8.360 nan 0.000 1.007 47 L N 1.152 122.382 121.223 0.011 0.000 2.347 47 L HA 0.432 4.772 4.340 0.000 0.000 0.172 47 L C 0.306 177.179 176.870 0.006 0.000 1.009 47 L CA 0.672 55.515 54.840 0.005 0.000 0.974 47 L CB -0.617 41.444 42.059 0.004 0.000 1.427 47 L HN 0.257 nan 8.230 nan 0.000 0.507 48 S N -2.277 113.425 115.700 0.003 0.000 2.547 48 S HA 0.148 4.618 4.470 0.000 0.000 0.270 48 S C 0.435 175.037 174.600 0.002 0.000 1.150 48 S CA -0.544 57.659 58.200 0.003 0.000 0.850 48 S CB 1.992 65.193 63.200 0.002 0.000 1.118 48 S HN 0.532 nan 8.310 nan 0.000 0.461 49 E N 2.294 122.495 120.200 0.003 0.000 2.149 49 E HA -0.236 4.114 4.350 0.000 0.000 0.215 49 E C 1.824 178.424 176.600 0.001 0.000 1.055 49 E CA 2.719 59.120 56.400 0.002 0.000 0.870 49 E CB -0.913 28.788 29.700 0.002 0.000 0.764 49 E HN 0.799 nan 8.360 nan 0.000 0.463 50 G N -0.677 108.123 108.800 0.000 0.000 2.432 50 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 50 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 50 G C 1.527 176.426 174.900 -0.001 0.000 1.135 50 G CA 0.884 45.984 45.100 -0.000 0.000 0.767 50 G HN 0.375 nan 8.290 nan 0.000 0.550 51 Q N -0.553 119.246 119.800 -0.002 0.000 1.994 51 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 51 Q C 2.513 178.511 176.000 -0.003 0.000 0.976 51 Q CA 1.149 56.951 55.803 -0.003 0.000 0.828 51 Q CB -0.236 28.500 28.738 -0.003 0.000 0.894 51 Q HN 0.470 nan 8.270 nan 0.000 0.432 52 I N 1.673 122.242 120.570 -0.002 0.000 2.264 52 I HA -0.272 3.898 4.170 0.000 0.000 0.248 52 I C 1.187 177.302 176.117 -0.002 0.000 1.111 52 I CA 1.692 62.990 61.300 -0.002 0.000 1.382 52 I CB -0.212 37.787 38.000 -0.001 0.000 1.060 52 I HN 0.111 nan 8.210 nan 0.000 0.418 53 D N -0.040 120.359 120.400 -0.001 0.000 2.228 53 D HA -0.216 4.424 4.640 0.000 0.000 0.203 53 D C 2.318 178.618 176.300 0.000 0.000 0.988 53 D CA 1.843 55.843 54.000 -0.000 0.000 0.864 53 D CB -0.221 40.579 40.800 0.000 0.000 0.928 53 D HN 0.644 nan 8.370 nan 0.000 0.469 54 T N -1.372 113.181 114.554 -0.001 0.000 2.698 54 T HA -0.116 4.234 4.350 0.000 0.000 0.260 54 T C 2.234 176.933 174.700 -0.002 0.000 1.044 54 T CA 1.098 63.196 62.100 -0.002 0.000 1.149 54 T CB -0.815 68.050 68.868 -0.005 0.000 0.864 54 T HN 0.203 nan 8.240 nan 0.000 0.419 55 L N 0.794 122.014 121.223 -0.004 0.000 2.043 55 L HA -0.074 4.266 4.340 0.000 0.000 0.212 55 L C 3.036 179.908 176.870 0.003 0.000 1.075 55 L CA 1.760 56.597 54.840 -0.005 0.000 0.752 55 L CB -1.074 40.981 42.059 -0.007 0.000 0.891 55 L HN 0.227 nan 8.230 nan 0.000 0.432 56 R N 0.778 121.279 120.500 0.003 0.000 2.292 56 R HA -0.286 4.054 4.340 0.000 0.000 0.223 56 R C 2.192 178.500 176.300 0.013 0.000 1.088 56 R CA 2.609 58.713 56.100 0.006 0.000 0.849 56 R CB -0.510 29.792 30.300 0.003 0.000 0.852 56 R HN 0.298 nan 8.270 nan 0.000 0.424 57 D N -0.508 119.900 120.400 0.012 0.000 2.178 57 D HA -0.146 4.494 4.640 0.000 0.000 0.202 57 D C 1.803 178.117 176.300 0.024 0.000 0.974 57 D CA 1.209 55.220 54.000 0.018 0.000 0.841 57 D CB -0.133 40.675 40.800 0.014 0.000 0.953 57 D HN 0.423 nan 8.370 nan 0.000 0.478 58 E N 0.265 120.475 120.200 0.017 0.000 2.021 58 E HA -0.187 4.163 4.350 0.000 0.000 0.200 58 E C 2.120 178.737 176.600 0.029 0.000 1.015 58 E CA 1.397 57.806 56.400 0.016 0.000 0.824 58 E CB -0.285 29.415 29.700 0.000 0.000 0.762 58 E HN 0.047 nan 8.360 nan 0.000 0.454 59 V N 0.822 120.752 119.914 0.026 0.000 2.469 59 V HA -0.242 3.878 4.120 0.000 0.000 0.251 59 V C 2.227 178.390 176.094 0.116 0.000 1.064 59 V CA 2.162 64.493 62.300 0.051 0.000 1.066 59 V CB -0.660 31.187 31.823 0.040 0.000 0.667 59 V HN 0.502 nan 8.190 nan 0.000 0.461 60 A N -0.803 122.065 122.820 0.081 0.000 2.076 60 A HA -0.167 4.153 4.320 0.000 0.000 0.220 60 A C 1.847 179.490 177.584 0.098 0.000 1.160 60 A CA 1.483 53.569 52.037 0.081 0.000 0.653 60 A CB -0.409 18.620 19.000 0.049 0.000 0.801 60 A HN 0.445 nan 8.150 nan 0.000 0.455 61 K N -1.110 119.354 120.400 0.108 0.000 2.911 61 K HA 0.208 4.528 4.320 0.000 0.000 0.239 61 K C -0.337 176.390 176.600 0.212 0.000 1.090 61 K CA 0.027 56.382 56.287 0.114 0.000 1.225 61 K CB -0.488 32.060 32.500 0.080 0.000 1.087 61 K HN 0.516 nan 8.250 nan 0.000 0.464 62 F N -0.288 119.669 119.950 0.013 0.000 2.915 62 F HA 0.079 4.606 4.527 -0.000 0.000 0.347 62 F C -0.267 175.544 175.800 0.017 0.000 1.104 62 F CA -0.744 57.265 58.000 0.014 0.000 1.126 62 F CB 0.539 39.548 39.000 0.015 0.000 1.145 62 F HN -0.168 nan 8.300 nan 0.000 0.541 63 V N 1.358 121.262 119.914 -0.017 0.000 5.534 63 V HA -0.198 3.922 4.120 0.000 0.000 0.325 63 V C -0.151 175.895 176.094 -0.081 0.000 0.622 63 V CA 0.375 62.623 62.300 -0.087 0.000 1.198 63 V CB -2.741 28.977 31.823 -0.174 0.000 1.407 63 V HN 0.240 nan 8.190 nan 0.000 0.477 64 V N -0.058 119.874 119.914 0.029 0.000 3.093 64 V HA 0.905 5.025 4.120 0.000 0.000 0.320 64 V C 1.372 177.531 176.094 0.109 0.000 1.093 64 V CA -0.201 62.148 62.300 0.081 0.000 1.016 64 V CB 1.599 33.502 31.823 0.133 0.000 1.096 64 V HN 0.689 nan 8.190 nan 0.000 0.452 65 E N 1.596 121.922 120.200 0.210 0.000 3.538 65 E HA -0.397 3.953 4.350 0.000 0.000 0.461 65 E C 1.542 178.313 176.600 0.285 0.000 1.643 65 E CA 2.156 58.776 56.400 0.367 0.000 1.346 65 E CB -1.865 27.891 29.700 0.093 0.000 1.324 65 E HN 1.244 nan 8.360 nan 0.000 0.410 66 G N 1.698 110.598 108.800 0.165 0.000 2.721 66 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 66 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 66 G C 1.013 175.951 174.900 0.063 0.000 1.265 66 G CA 1.665 46.829 45.100 0.106 0.000 0.796 66 G HN 0.448 nan 8.290 nan 0.000 0.620 67 D N -0.193 120.230 120.400 0.038 0.000 2.403 67 D HA 0.031 4.671 4.640 0.000 0.000 0.227 67 D C 2.028 178.322 176.300 -0.010 0.000 0.995 67 D CA 0.137 54.142 54.000 0.009 0.000 0.928 67 D CB 0.140 40.942 40.800 0.004 0.000 0.887 67 D HN 0.311 nan 8.370 nan 0.000 0.529 68 L N -0.385 120.840 121.223 0.003 0.000 2.296 68 L HA 0.051 4.391 4.340 0.000 0.000 0.193 68 L C 2.183 179.013 176.870 -0.067 0.000 1.123 68 L CA 0.058 54.874 54.840 -0.040 0.000 0.805 68 L CB 0.118 42.164 42.059 -0.020 0.000 1.004 68 L HN -0.213 nan 8.230 nan 0.000 0.478 69 R N 0.275 120.729 120.500 -0.077 0.000 2.096 69 R HA -0.248 4.092 4.340 0.000 0.000 0.240 69 R C 2.233 178.488 176.300 -0.076 0.000 1.139 69 R CA 1.779 57.803 56.100 -0.126 0.000 0.952 69 R CB -1.030 29.184 30.300 -0.143 0.000 0.854 69 R HN 0.284 nan 8.270 nan 0.000 0.436 70 R N 1.415 121.892 120.500 -0.038 0.000 2.094 70 R HA -0.152 4.188 4.340 0.000 0.000 0.239 70 R C 2.072 178.345 176.300 -0.045 0.000 1.137 70 R CA 1.786 57.866 56.100 -0.032 0.000 0.943 70 R CB -0.544 29.747 30.300 -0.015 0.000 0.850 70 R HN 0.217 nan 8.270 nan 0.000 0.433 71 E N 0.408 120.580 120.200 -0.047 0.000 2.019 71 E HA -0.253 4.097 4.350 0.000 0.000 0.208 71 E C 2.037 178.601 176.600 -0.061 0.000 1.030 71 E CA 1.918 58.287 56.400 -0.052 0.000 0.856 71 E CB -0.623 29.042 29.700 -0.058 0.000 0.781 71 E HN 0.482 nan 8.360 nan 0.000 0.471 72 I N 0.870 121.395 120.570 -0.074 0.000 2.118 72 I HA -0.326 3.844 4.170 0.000 0.000 0.241 72 I C 2.216 178.280 176.117 -0.089 0.000 1.070 72 I CA 1.702 62.953 61.300 -0.080 0.000 1.327 72 I CB -0.137 37.808 38.000 -0.091 0.000 1.034 72 I HN -0.012 nan 8.210 nan 0.000 0.405 73 S N 0.625 116.271 115.700 -0.090 0.000 2.402 73 S HA -0.215 4.255 4.470 0.000 0.000 0.233 73 S C 1.821 176.371 174.600 -0.083 0.000 1.030 73 S CA 1.850 59.995 58.200 -0.091 0.000 1.003 73 S CB -0.250 62.904 63.200 -0.076 0.000 0.813 73 S HN 0.501 nan 8.310 nan 0.000 0.477 74 M N 0.010 119.570 119.600 -0.067 0.000 2.486 74 M HA 0.096 4.576 4.480 0.000 0.000 0.264 74 M C 2.381 178.647 176.300 -0.057 0.000 1.125 74 M CA 0.431 55.698 55.300 -0.056 0.000 1.144 74 M CB -0.416 32.159 32.600 -0.042 0.000 1.353 74 M HN 0.309 nan 8.290 nan 0.000 0.466 75 S N 1.184 116.848 115.700 -0.060 0.000 2.419 75 S HA -0.075 4.395 4.470 0.000 0.000 0.233 75 S C 1.684 176.249 174.600 -0.060 0.000 1.016 75 S CA 0.999 59.168 58.200 -0.051 0.000 0.974 75 S CB -0.200 62.971 63.200 -0.048 0.000 0.786 75 S HN 0.392 nan 8.310 nan 0.000 0.492 76 I N 1.274 121.785 120.570 -0.098 0.000 2.333 76 I HA -0.093 4.077 4.170 0.000 0.000 0.246 76 I C 2.631 178.685 176.117 -0.105 0.000 1.106 76 I CA 1.008 62.218 61.300 -0.149 0.000 1.411 76 I CB -0.429 37.401 38.000 -0.283 0.000 1.082 76 I HN 0.295 nan 8.210 nan 0.000 0.420 77 K N 1.773 122.122 120.400 -0.086 0.000 2.127 77 K HA -0.239 4.081 4.320 0.000 0.000 0.208 77 K C 2.154 178.732 176.600 -0.037 0.000 1.047 77 K CA 1.535 57.787 56.287 -0.058 0.000 0.927 77 K CB -0.132 32.339 32.500 -0.048 0.000 0.716 77 K HN 0.253 nan 8.250 nan 0.000 0.450 78 R N 0.773 121.254 120.500 -0.032 0.000 2.113 78 R HA -0.190 4.150 4.340 0.000 0.000 0.231 78 R C 2.675 178.972 176.300 -0.006 0.000 1.129 78 R CA 2.129 58.219 56.100 -0.016 0.000 0.915 78 R CB -1.182 29.110 30.300 -0.013 0.000 0.837 78 R HN 0.400 nan 8.270 nan 0.000 0.430 79 L N -0.929 120.295 121.223 0.001 0.000 2.042 79 L HA -0.131 4.209 4.340 0.000 0.000 0.210 79 L C 2.551 179.430 176.870 0.015 0.000 1.076 79 L CA 1.678 56.529 54.840 0.019 0.000 0.749 79 L CB -0.820 41.266 42.059 0.045 0.000 0.893 79 L HN 0.060 nan 8.230 nan 0.000 0.432 80 M N 0.616 120.217 119.600 0.001 0.000 2.346 80 M HA -0.161 4.319 4.480 0.000 0.000 0.263 80 M C 1.909 178.206 176.300 -0.004 0.000 1.064 80 M CA 1.988 57.286 55.300 -0.003 0.000 1.083 80 M CB -0.822 31.764 32.600 -0.022 0.000 1.399 80 M HN 0.644 nan 8.290 nan 0.000 0.435 81 D N 0.732 121.129 120.400 -0.005 0.000 2.269 81 D HA -0.059 4.581 4.640 0.000 0.000 0.220 81 D C 1.858 178.159 176.300 0.002 0.000 0.962 81 D CA 0.556 54.554 54.000 -0.004 0.000 0.884 81 D CB -0.198 40.598 40.800 -0.007 0.000 1.023 81 D HN 0.356 nan 8.370 nan 0.000 0.484 82 L N 0.695 121.922 121.223 0.006 0.000 2.450 82 L HA 0.050 4.390 4.340 0.000 0.000 0.224 82 L C 1.177 178.056 176.870 0.015 0.000 1.149 82 L CA 0.735 55.582 54.840 0.011 0.000 0.816 82 L CB -0.801 41.267 42.059 0.014 0.000 0.932 82 L HN 0.295 nan 8.230 nan 0.000 0.449 83 G N 1.099 109.908 108.800 0.015 0.000 2.381 83 G HA2 -0.269 3.691 3.960 0.000 0.000 0.281 83 G HA3 -0.269 3.691 3.960 0.000 0.000 0.281 83 G C -0.042 174.876 174.900 0.030 0.000 0.984 83 G CA 0.175 45.285 45.100 0.018 0.000 1.339 83 G HN 0.519 nan 8.290 nan 0.000 0.485 84 C N 0.626 119.950 119.300 0.040 0.000 2.779 84 C HA 0.764 5.224 4.460 0.000 0.000 0.314 84 C C 1.526 176.569 174.990 0.089 0.000 1.231 84 C CA -0.754 58.306 59.018 0.071 0.000 1.652 84 C CB 1.093 28.877 27.740 0.074 0.000 2.198 84 C HN 0.935 nan 8.230 nan 0.000 0.483 85 Y N 1.797 122.100 120.300 0.005 0.000 2.133 85 Y HA -0.242 4.308 4.550 0.000 0.000 0.279 85 Y C 2.653 178.551 175.900 -0.003 0.000 1.209 85 Y CA 2.745 60.844 58.100 -0.002 0.000 1.152 85 Y CB -0.210 38.246 38.460 -0.007 0.000 0.961 85 Y HN 0.791 nan 8.280 nan 0.000 0.512 86 R N -0.700 119.866 120.500 0.111 0.000 2.081 86 R HA -0.115 4.225 4.340 0.000 0.000 0.235 86 R C 2.632 178.946 176.300 0.024 0.000 1.131 86 R CA 1.152 57.281 56.100 0.048 0.000 0.960 86 R CB -0.940 29.430 30.300 0.116 0.000 0.856 86 R HN 0.516 nan 8.270 nan 0.000 0.436 87 G N 1.724 110.550 108.800 0.044 0.000 2.464 87 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 87 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 87 G C 1.503 176.409 174.900 0.010 0.000 1.218 87 G CA 0.836 45.968 45.100 0.053 0.000 0.794 87 G HN 0.161 nan 8.290 nan 0.000 0.542 88 L N -0.174 121.020 121.223 -0.048 0.000 1.978 88 L HA -0.158 4.182 4.340 0.000 0.000 0.218 88 L C 2.921 179.715 176.870 -0.127 0.000 1.075 88 L CA 1.691 56.483 54.840 -0.081 0.000 0.767 88 L CB -0.845 41.153 42.059 -0.101 0.000 0.890 88 L HN -0.022 nan 8.230 nan 0.000 0.434 89 R N -0.566 119.775 120.500 -0.265 0.000 2.170 89 R HA -0.167 4.173 4.340 0.000 0.000 0.242 89 R C 2.285 178.470 176.300 -0.192 0.000 1.145 89 R CA 1.338 57.248 56.100 -0.315 0.000 0.984 89 R CB -0.871 29.101 30.300 -0.546 0.000 0.869 89 R HN 0.559 nan 8.270 nan 0.000 0.455 90 H N 0.709 119.706 119.070 -0.122 0.000 2.403 90 H HA 0.011 4.567 4.556 0.000 0.000 0.298 90 H C 1.283 176.574 175.328 -0.062 0.000 1.059 90 H CA 1.218 57.219 56.048 -0.077 0.000 1.363 90 H CB 0.324 30.050 29.762 -0.060 0.000 1.410 90 H HN 0.155 nan 8.280 nan 0.000 0.528 91 R N 0.122 120.664 120.500 0.070 0.000 2.391 91 R HA 0.207 4.547 4.340 0.000 0.000 0.249 91 R C 1.274 177.573 176.300 -0.002 0.000 0.957 91 R CA 0.190 56.304 56.100 0.023 0.000 1.093 91 R CB 0.126 30.430 30.300 0.006 0.000 1.156 91 R HN 0.042 nan 8.270 nan 0.000 0.526 92 R N -0.479 120.011 120.500 -0.016 0.000 2.453 92 R HA 0.240 4.580 4.340 0.000 0.000 0.233 92 R C 0.419 176.702 176.300 -0.028 0.000 0.895 92 R CA 0.460 56.541 56.100 -0.031 0.000 1.028 92 R CB 1.236 31.501 30.300 -0.058 0.000 1.255 92 R HN 0.440 nan 8.270 nan 0.000 0.571 93 G N 1.657 110.444 108.800 -0.022 0.000 2.157 93 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 93 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 93 G C 0.003 174.877 174.900 -0.043 0.000 0.982 93 G CA -0.133 44.956 45.100 -0.019 0.000 0.650 93 G HN 0.069 nan 8.290 nan 0.000 0.527 94 L N 1.594 122.770 121.223 -0.079 0.000 2.352 94 L HA 0.549 4.889 4.340 0.000 0.000 0.269 94 L C -1.488 175.296 176.870 -0.143 0.000 1.034 94 L CA -2.572 52.211 54.840 -0.095 0.000 0.806 94 L CB 1.377 43.373 42.059 -0.105 0.000 1.244 94 L HN -0.090 nan 8.230 nan 0.000 0.447 95 P HA -0.004 nan 4.420 nan 0.000 0.270 95 P C 0.212 177.413 177.300 -0.164 0.000 1.223 95 P CA -0.122 62.906 63.100 -0.121 0.000 0.785 95 P CB 1.257 32.927 31.700 -0.051 0.000 0.923 96 V N 2.084 121.889 119.914 -0.182 0.000 3.085 96 V HA 0.058 4.178 4.120 0.000 0.000 0.245 96 V C 2.582 178.696 176.094 0.034 0.000 1.114 96 V CA 0.863 63.078 62.300 -0.142 0.000 1.108 96 V CB -1.094 30.572 31.823 -0.261 0.000 0.798 96 V HN 0.351 nan 8.190 nan 0.000 0.471 97 R N 1.235 121.740 120.500 0.009 0.000 2.159 97 R HA 0.020 4.360 4.340 0.000 0.000 0.237 97 R C 1.697 178.033 176.300 0.060 0.000 1.131 97 R CA 1.368 57.488 56.100 0.033 0.000 0.982 97 R CB -0.565 29.742 30.300 0.012 0.000 0.868 97 R HN 0.676 nan 8.270 nan 0.000 0.453 98 G N -1.036 107.817 108.800 0.089 0.000 2.143 98 G HA2 -0.240 3.720 3.960 0.000 0.000 0.175 98 G HA3 -0.240 3.720 3.960 0.000 0.000 0.175 98 G C -0.321 174.611 174.900 0.053 0.000 1.004 98 G CA -0.064 45.099 45.100 0.105 0.000 0.671 98 G HN 0.294 nan 8.290 nan 0.000 0.512 99 Q N 0.145 119.965 119.800 0.034 0.000 2.793 99 Q HA 0.492 4.832 4.340 0.000 0.000 0.220 99 Q C 1.247 177.260 176.000 0.022 0.000 1.123 99 Q CA 0.476 56.290 55.803 0.018 0.000 1.073 99 Q CB 0.255 28.998 28.738 0.008 0.000 1.315 99 Q HN 0.788 nan 8.270 nan 0.000 0.619 100 R N -0.999 119.509 120.500 0.013 0.000 2.615 100 R HA 0.255 4.595 4.340 0.000 0.000 0.270 100 R C 0.396 176.702 176.300 0.010 0.000 1.081 100 R CA 0.420 56.527 56.100 0.013 0.000 1.154 100 R CB 0.388 30.692 30.300 0.007 0.000 1.063 100 R HN 0.805 nan 8.270 nan 0.000 0.519 101 T N -2.272 112.288 114.554 0.011 0.000 2.955 101 T HA 0.037 4.387 4.350 0.000 0.000 0.251 101 T C 1.357 176.059 174.700 0.003 0.000 1.002 101 T CA -0.034 62.069 62.100 0.006 0.000 0.970 101 T CB -0.022 68.850 68.868 0.007 0.000 1.091 101 T HN 0.726 nan 8.240 nan 0.000 0.495 102 K N 2.151 122.554 120.400 0.005 0.000 2.160 102 K HA -0.045 4.275 4.320 0.000 0.000 0.206 102 K C 0.815 177.416 176.600 0.002 0.000 1.047 102 K CA 1.600 57.889 56.287 0.003 0.000 0.930 102 K CB -0.727 31.775 32.500 0.004 0.000 0.720 102 K HN 0.580 nan 8.250 nan 0.000 0.450 103 T N -1.760 112.795 114.554 0.002 0.000 2.868 103 T HA 0.359 4.709 4.350 0.000 0.000 0.306 103 T C -1.374 173.327 174.700 0.000 0.000 1.224 103 T CA -1.113 60.987 62.100 0.001 0.000 1.012 103 T CB 1.331 70.200 68.868 0.001 0.000 1.221 103 T HN 0.271 nan 8.240 nan 0.000 0.499 104 N N -0.179 118.520 118.700 -0.000 0.000 2.889 104 N HA 0.085 4.825 4.740 0.000 0.000 0.286 104 N C 0.150 175.659 175.510 -0.002 0.000 1.721 104 N CA 0.982 54.032 53.050 -0.001 0.000 1.506 104 N CB -1.178 37.309 38.487 -0.000 0.000 0.882 104 N HN 1.577 nan 8.380 nan 0.000 0.501 105 A N 1.669 124.487 122.820 -0.004 0.000 2.408 105 A HA 0.094 4.414 4.320 0.000 0.000 0.195 105 A C 1.449 179.029 177.584 -0.006 0.000 2.215 105 A CA -0.077 51.956 52.037 -0.007 0.000 1.224 105 A CB 0.167 19.161 19.000 -0.009 0.000 0.924 105 A HN 0.346 nan 8.150 nan 0.000 0.450 106 R N 1.157 121.655 120.500 -0.004 0.000 2.244 106 R HA -0.178 4.162 4.340 0.000 0.000 0.252 106 R C 2.008 178.307 176.300 -0.002 0.000 1.177 106 R CA 2.204 58.303 56.100 -0.002 0.000 1.004 106 R CB -1.638 28.661 30.300 -0.001 0.000 0.873 106 R HN 0.796 nan 8.270 nan 0.000 0.469 107 T N -1.443 113.109 114.554 -0.002 0.000 2.770 107 T HA -0.056 4.294 4.350 0.000 0.000 0.258 107 T C 2.045 176.744 174.700 -0.002 0.000 1.039 107 T CA 0.853 62.953 62.100 -0.001 0.000 1.143 107 T CB -0.170 68.698 68.868 -0.001 0.000 0.866 107 T HN 0.066 nan 8.240 nan 0.000 0.428 108 R N 2.876 123.371 120.500 -0.008 0.000 2.073 108 R HA 0.142 4.482 4.340 0.000 0.000 0.229 108 R C 1.078 177.372 176.300 -0.011 0.000 1.120 108 R CA 1.124 57.215 56.100 -0.014 0.000 0.967 108 R CB -0.258 30.023 30.300 -0.032 0.000 0.862 108 R HN 0.733 nan 8.270 nan 0.000 0.436 109 K N -1.480 118.913 120.400 -0.012 0.000 2.416 109 K HA 0.534 4.854 4.320 0.000 0.000 0.244 109 K C 0.261 176.858 176.600 -0.005 0.000 1.044 109 K CA -0.566 55.715 56.287 -0.010 0.000 0.972 109 K CB 0.557 33.049 32.500 -0.012 0.000 1.286 109 K HN 0.043 nan 8.250 nan 0.000 0.500 110 G N 0.471 109.269 108.800 -0.004 0.000 2.651 110 G HA2 0.259 4.219 3.960 0.000 0.000 0.260 110 G HA3 0.259 4.219 3.960 0.000 0.000 0.260 110 G C -1.900 172.999 174.900 -0.002 0.000 1.216 110 G CA -1.317 43.782 45.100 -0.003 0.000 0.913 110 G HN 0.592 nan 8.290 nan 0.000 0.535 111 P HA 0.066 nan 4.420 nan 0.000 0.336 111 P C -0.238 177.062 177.300 -0.001 0.000 1.435 111 P CA -0.304 62.796 63.100 -0.001 0.000 0.860 111 P CB 0.435 32.135 31.700 -0.000 0.000 2.095 112 R N 0.720 121.219 120.500 -0.001 0.000 2.291 112 R HA 0.273 4.613 4.340 0.000 0.000 0.333 112 R C 0.522 176.822 176.300 -0.001 0.000 1.082 112 R CA 0.277 56.377 56.100 -0.001 0.000 0.948 112 R CB -0.599 29.701 30.300 -0.000 0.000 1.009 112 R HN 0.403 nan 8.270 nan 0.000 0.460 113 K N 0.000 120.399 120.400 -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 -0.002 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543