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 2aw7_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 R N 0.224 120.732 120.500 0.014 0.000 2.159 2 R HA 0.098 4.438 4.340 0.000 0.000 0.237 2 R C 1.218 177.530 176.300 0.020 0.000 1.131 2 R CA 1.730 57.840 56.100 0.018 0.000 0.982 2 R CB -0.798 29.515 30.300 0.021 0.000 0.868 2 R HN 0.791 nan 8.270 nan 0.000 0.453 3 I N -1.324 119.256 120.570 0.018 0.000 4.872 3 I HA -0.492 3.678 4.170 0.000 0.000 0.039 3 I C 1.507 177.641 176.117 0.028 0.000 0.634 3 I CA 2.011 63.322 61.300 0.019 0.000 0.359 3 I CB -1.223 36.785 38.000 0.013 0.000 0.407 3 I HN 0.356 nan 8.210 nan 0.000 0.151 4 A N 0.806 123.648 122.820 0.037 0.000 2.343 4 A HA 0.604 4.924 4.320 0.000 0.000 0.223 4 A C 0.803 178.420 177.584 0.055 0.000 1.214 4 A CA 1.048 53.116 52.037 0.051 0.000 0.900 4 A CB 0.659 19.699 19.000 0.067 0.000 0.942 4 A HN 1.686 nan 8.150 nan 0.000 0.507 5 G N -0.635 108.195 108.800 0.050 0.000 2.145 5 G HA2 0.382 4.342 3.960 0.000 0.000 0.174 5 G HA3 0.382 4.342 3.960 0.000 0.000 0.174 5 G C 0.134 175.067 174.900 0.055 0.000 1.726 5 G CA -0.266 44.865 45.100 0.052 0.000 1.080 5 G HN 0.694 nan 8.290 nan 0.000 0.606 6 I N -0.448 120.145 120.570 0.039 0.000 4.270 6 I HA -0.326 3.844 4.170 0.000 0.000 0.084 6 I C 1.317 177.449 176.117 0.026 0.000 0.554 6 I CA 1.915 63.235 61.300 0.034 0.000 1.128 6 I CB -1.317 36.710 38.000 0.045 0.000 1.004 6 I HN 0.714 nan 8.210 nan 0.000 0.177 7 N N 3.252 121.970 118.700 0.030 0.000 2.202 7 N HA 0.103 4.843 4.740 0.000 0.000 0.283 7 N C -0.045 175.459 175.510 -0.009 0.000 1.391 7 N CA 0.589 53.637 53.050 -0.004 0.000 0.910 7 N CB -0.227 38.251 38.487 -0.016 0.000 1.267 7 N HN 0.563 nan 8.380 nan 0.000 0.493 8 I N 0.051 120.615 120.570 -0.011 0.000 2.620 8 I HA 0.339 4.509 4.170 0.000 0.000 0.280 8 I C -2.348 173.764 176.117 -0.007 0.000 1.143 8 I CA -2.332 58.966 61.300 -0.004 0.000 1.163 8 I CB 0.775 38.777 38.000 0.004 0.000 1.461 8 I HN 0.122 nan 8.210 nan 0.000 0.530 9 P HA 0.195 nan 4.420 nan 0.000 0.267 9 P C -0.912 176.396 177.300 0.012 0.000 1.328 9 P CA 0.428 63.521 63.100 -0.012 0.000 0.990 9 P CB 0.596 32.282 31.700 -0.025 0.000 1.168 10 D N 0.935 121.352 120.400 0.029 0.000 2.272 10 D HA 0.207 4.847 4.640 0.000 0.000 0.247 10 D C 0.781 177.156 176.300 0.125 0.000 0.990 10 D CA -0.372 53.665 54.000 0.062 0.000 0.931 10 D CB 0.393 41.227 40.800 0.056 0.000 1.195 10 D HN 0.374 nan 8.370 nan 0.000 0.477 11 H N -1.276 117.796 119.070 0.002 0.000 3.329 11 H HA -0.213 4.343 4.556 0.000 0.000 0.245 11 H C -0.212 175.115 175.328 -0.001 0.000 1.099 11 H CA 1.577 57.627 56.048 0.002 0.000 1.186 11 H CB -0.485 29.272 29.762 -0.008 0.000 1.243 11 H HN 0.244 nan 8.280 nan 0.000 0.319 12 K N -0.927 119.471 120.400 -0.003 0.000 2.502 12 K HA 0.427 4.747 4.320 0.000 0.000 0.256 12 K C -0.033 176.599 176.600 0.054 0.000 1.053 12 K CA -0.731 55.534 56.287 -0.037 0.000 1.002 12 K CB 0.887 33.380 32.500 -0.012 0.000 1.384 12 K HN 0.288 nan 8.250 nan 0.000 0.537 13 H N -0.793 118.242 119.070 -0.058 0.000 2.482 13 H HA 0.168 4.724 4.556 0.000 0.000 0.344 13 H C 0.760 176.063 175.328 -0.042 0.000 1.151 13 H CA -0.195 55.821 56.048 -0.053 0.000 1.300 13 H CB 1.914 31.648 29.762 -0.047 0.000 1.494 13 H HN 0.786 nan 8.280 nan 0.000 0.542 14 A N 2.597 125.443 122.820 0.044 0.000 1.849 14 A HA -0.259 4.061 4.320 0.000 0.000 0.216 14 A C 2.408 179.996 177.584 0.006 0.000 1.225 14 A CA 2.870 54.907 52.037 -0.000 0.000 0.653 14 A CB -1.280 17.695 19.000 -0.041 0.000 0.844 14 A HN 0.608 nan 8.150 nan 0.000 0.453 15 V N -0.600 119.314 119.914 -0.000 0.000 2.218 15 V HA -0.359 3.761 4.120 0.000 0.000 0.251 15 V C 2.405 178.502 176.094 0.005 0.000 1.057 15 V CA 2.328 64.626 62.300 -0.003 0.000 1.022 15 V CB -1.309 30.512 31.823 -0.002 0.000 0.645 15 V HN 0.593 nan 8.190 nan 0.000 0.451 16 I N 0.755 121.342 120.570 0.028 0.000 2.502 16 I HA -0.243 3.927 4.170 0.000 0.000 0.258 16 I C 2.437 178.551 176.117 -0.006 0.000 1.172 16 I CA 1.608 62.915 61.300 0.012 0.000 1.430 16 I CB -0.374 37.637 38.000 0.018 0.000 1.086 16 I HN 0.442 nan 8.210 nan 0.000 0.440 17 A N 0.472 123.294 122.820 0.003 0.000 1.874 17 A HA -0.138 4.182 4.320 0.000 0.000 0.214 17 A C 2.216 179.781 177.584 -0.031 0.000 1.189 17 A CA 1.095 53.124 52.037 -0.013 0.000 0.615 17 A CB -0.798 18.203 19.000 0.003 0.000 0.830 17 A HN 0.482 nan 8.150 nan 0.000 0.443 18 L N 0.511 121.718 121.223 -0.027 0.000 2.079 18 L HA -0.190 4.150 4.340 0.000 0.000 0.210 18 L C 2.925 179.768 176.870 -0.045 0.000 1.081 18 L CA 2.361 57.180 54.840 -0.035 0.000 0.752 18 L CB -0.515 41.524 42.059 -0.034 0.000 0.896 18 L HN 0.652 nan 8.230 nan 0.000 0.433 19 T N -4.430 110.099 114.554 -0.042 0.000 2.737 19 T HA -0.243 4.107 4.350 0.000 0.000 0.269 19 T C 1.998 176.652 174.700 -0.077 0.000 1.040 19 T CA 1.742 63.817 62.100 -0.043 0.000 1.142 19 T CB -0.770 68.079 68.868 -0.032 0.000 0.861 19 T HN 0.324 nan 8.240 nan 0.000 0.456 20 S N 1.303 116.938 115.700 -0.108 0.000 2.420 20 S HA 0.082 4.552 4.470 0.000 0.000 0.237 20 S C 1.265 175.673 174.600 -0.319 0.000 1.023 20 S CA 0.832 58.909 58.200 -0.205 0.000 0.991 20 S CB -0.734 62.367 63.200 -0.165 0.000 0.792 20 S HN 0.640 nan 8.310 nan 0.000 0.488 21 I N 1.785 122.254 120.570 -0.168 0.000 3.136 21 I HA -0.037 4.133 4.170 0.000 0.000 0.286 21 I C 0.703 176.824 176.117 0.006 0.000 1.091 21 I CA -0.043 61.197 61.300 -0.100 0.000 1.768 21 I CB -1.363 36.626 38.000 -0.018 0.000 1.240 21 I HN 0.291 nan 8.210 nan 0.000 0.738 22 Y N 1.468 121.778 120.300 0.017 0.000 2.535 22 Y HA -0.499 4.051 4.550 -0.000 0.000 0.451 22 Y C 2.546 178.461 175.900 0.026 0.000 0.978 22 Y CA 1.494 59.606 58.100 0.020 0.000 2.913 22 Y CB -1.911 36.562 38.460 0.021 0.000 0.981 22 Y HN 0.376 nan 8.280 nan 0.000 0.625 23 G N 0.252 109.203 108.800 0.252 0.000 2.927 23 G HA2 -0.310 3.650 3.960 0.000 0.000 0.229 23 G HA3 -0.310 3.650 3.960 0.000 0.000 0.229 23 G C 0.538 175.512 174.900 0.124 0.000 1.102 23 G CA 2.337 47.533 45.100 0.161 0.000 0.742 23 G HN 0.957 nan 8.290 nan 0.000 0.652 24 V N -1.552 118.412 119.914 0.085 0.000 2.881 24 V HA 0.769 4.889 4.120 0.000 0.000 0.303 24 V C 0.722 176.825 176.094 0.014 0.000 1.070 24 V CA -0.411 61.901 62.300 0.021 0.000 1.074 24 V CB 1.149 32.957 31.823 -0.025 0.000 1.012 24 V HN 0.523 nan 8.190 nan 0.000 0.482 25 G N 1.545 110.338 108.800 -0.011 0.000 2.714 25 G HA2 0.447 4.407 3.960 0.000 0.000 0.292 25 G HA3 0.447 4.407 3.960 0.000 0.000 0.292 25 G C 0.239 175.125 174.900 -0.023 0.000 1.308 25 G CA -0.860 44.238 45.100 -0.004 0.000 0.964 25 G HN 0.666 nan 8.290 nan 0.000 0.484 26 K N -0.232 120.161 120.400 -0.013 0.000 2.032 26 K HA -0.167 4.153 4.320 0.000 0.000 0.218 26 K C 2.504 179.087 176.600 -0.027 0.000 1.054 26 K CA 2.231 58.508 56.287 -0.017 0.000 0.941 26 K CB -1.060 31.436 32.500 -0.007 0.000 0.720 26 K HN 0.464 nan 8.250 nan 0.000 0.449 27 T N 1.544 116.083 114.554 -0.025 0.000 2.803 27 T HA -0.126 4.224 4.350 0.000 0.000 0.269 27 T C 1.994 176.657 174.700 -0.061 0.000 1.052 27 T CA 1.192 63.273 62.100 -0.032 0.000 1.136 27 T CB -0.051 68.805 68.868 -0.020 0.000 0.864 27 T HN 0.259 nan 8.240 nan 0.000 0.467 28 R N 0.737 121.186 120.500 -0.085 0.000 2.075 28 R HA 0.062 4.402 4.340 0.000 0.000 0.226 28 R C 2.919 179.144 176.300 -0.126 0.000 1.114 28 R CA 1.161 57.169 56.100 -0.152 0.000 0.972 28 R CB -0.363 29.806 30.300 -0.218 0.000 0.869 28 R HN 0.333 nan 8.270 nan 0.000 0.437 29 S N 1.451 117.100 115.700 -0.085 0.000 2.359 29 S HA -0.173 4.297 4.470 0.000 0.000 0.224 29 S C 1.861 176.427 174.600 -0.056 0.000 1.035 29 S CA 1.407 59.568 58.200 -0.065 0.000 1.018 29 S CB -0.113 63.060 63.200 -0.044 0.000 0.876 29 S HN 0.291 nan 8.310 nan 0.000 0.448 30 K N 1.062 121.433 120.400 -0.049 0.000 2.305 30 K HA 0.221 4.541 4.320 0.000 0.000 0.199 30 K C 1.599 178.172 176.600 -0.045 0.000 1.047 30 K CA 0.650 56.912 56.287 -0.041 0.000 0.976 30 K CB -0.103 32.378 32.500 -0.031 0.000 0.765 30 K HN 0.310 nan 8.250 nan 0.000 0.474 31 A N 0.333 123.119 122.820 -0.057 0.000 2.308 31 A HA 0.171 4.491 4.320 0.000 0.000 0.217 31 A C 1.536 179.079 177.584 -0.069 0.000 1.216 31 A CA -0.023 51.980 52.037 -0.057 0.000 0.864 31 A CB -0.119 18.846 19.000 -0.059 0.000 0.902 31 A HN 0.403 nan 8.150 nan 0.000 0.499 32 I N -1.680 118.843 120.570 -0.079 0.000 3.616 32 I HA 0.123 4.293 4.170 0.000 0.000 0.296 32 I C 1.780 177.864 176.117 -0.054 0.000 1.226 32 I CA 0.353 61.604 61.300 -0.081 0.000 1.394 32 I CB 0.229 38.160 38.000 -0.115 0.000 1.171 32 I HN 0.265 nan 8.210 nan 0.000 0.442 33 L N 0.850 122.043 121.223 -0.049 0.000 1.982 33 L HA -0.075 4.265 4.340 0.000 0.000 0.206 33 L C 2.804 179.653 176.870 -0.035 0.000 1.078 33 L CA 1.531 56.347 54.840 -0.040 0.000 0.749 33 L CB -0.862 41.173 42.059 -0.040 0.000 0.894 33 L HN 0.212 nan 8.230 nan 0.000 0.436 34 A N 0.007 122.806 122.820 -0.035 0.000 1.986 34 A HA -0.235 4.085 4.320 0.000 0.000 0.220 34 A C 2.390 179.959 177.584 -0.025 0.000 1.171 34 A CA 1.946 53.965 52.037 -0.030 0.000 0.640 34 A CB -0.791 18.191 19.000 -0.029 0.000 0.811 34 A HN 0.480 nan 8.150 nan 0.000 0.451 35 A N -0.987 121.817 122.820 -0.027 0.000 2.066 35 A HA 0.348 4.668 4.320 0.000 0.000 0.218 35 A C 2.098 179.671 177.584 -0.018 0.000 1.157 35 A CA 1.573 53.596 52.037 -0.022 0.000 0.670 35 A CB -0.473 18.511 19.000 -0.026 0.000 0.804 35 A HN 1.089 nan 8.150 nan 0.000 0.453 36 A N -1.812 120.995 122.820 -0.021 0.000 2.348 36 A HA 0.468 4.788 4.320 0.000 0.000 0.224 36 A C 1.403 178.978 177.584 -0.015 0.000 1.227 36 A CA 0.883 52.911 52.037 -0.016 0.000 0.885 36 A CB -0.569 18.420 19.000 -0.018 0.000 0.933 36 A HN 1.819 nan 8.150 nan 0.000 0.506 37 G N 0.162 108.951 108.800 -0.018 0.000 2.303 37 G HA2 -0.123 3.837 3.960 0.000 0.000 0.260 37 G HA3 -0.123 3.837 3.960 0.000 0.000 0.260 37 G C -0.427 174.460 174.900 -0.022 0.000 1.106 37 G CA 0.122 45.211 45.100 -0.018 0.000 0.900 37 G HN 0.389 nan 8.290 nan 0.000 0.495 38 I N 0.406 120.960 120.570 -0.027 0.000 2.476 38 I HA 0.545 4.715 4.170 0.000 0.000 0.281 38 I C 0.728 176.820 176.117 -0.042 0.000 1.040 38 I CA -1.289 59.992 61.300 -0.032 0.000 1.094 38 I CB 1.113 39.094 38.000 -0.031 0.000 1.219 38 I HN 0.482 nan 8.210 nan 0.000 0.450 39 A N 5.380 128.172 122.820 -0.047 0.000 2.639 39 A HA 0.183 4.503 4.320 0.000 0.000 0.295 39 A C 1.445 178.979 177.584 -0.083 0.000 1.443 39 A CA -0.159 51.842 52.037 -0.059 0.000 1.117 39 A CB -0.405 18.560 19.000 -0.059 0.000 1.098 39 A HN 0.816 nan 8.150 nan 0.000 0.552 40 E N 1.766 121.919 120.200 -0.078 0.000 2.187 40 E HA -0.291 4.059 4.350 0.000 0.000 0.199 40 E C 0.444 176.938 176.600 -0.178 0.000 1.004 40 E CA 1.986 58.329 56.400 -0.095 0.000 0.813 40 E CB -0.337 29.325 29.700 -0.064 0.000 0.736 40 E HN 0.646 nan 8.360 nan 0.000 0.468 41 D N 0.789 121.082 120.400 -0.178 0.000 2.271 41 D HA -0.122 4.518 4.640 0.000 0.000 0.207 41 D C 1.326 177.365 176.300 -0.435 0.000 0.983 41 D CA 1.509 55.351 54.000 -0.263 0.000 0.878 41 D CB -0.405 40.304 40.800 -0.152 0.000 0.920 41 D HN 0.407 nan 8.370 nan 0.000 0.479 42 V N -2.182 117.552 119.914 -0.300 0.000 3.781 42 V HA 0.291 4.411 4.120 0.000 0.000 0.271 42 V C 0.757 176.699 176.094 -0.253 0.000 0.951 42 V CA -0.733 61.417 62.300 -0.250 0.000 0.896 42 V CB 0.725 32.476 31.823 -0.120 0.000 1.224 42 V HN -0.189 nan 8.190 nan 0.000 0.403 43 K N -0.666 119.686 120.400 -0.080 0.000 2.264 43 K HA 0.605 4.925 4.320 0.000 0.000 0.272 43 K C 0.508 177.108 176.600 -0.000 0.000 1.003 43 K CA 0.077 56.376 56.287 0.019 0.000 1.266 43 K CB 0.375 32.893 32.500 0.029 0.000 1.820 43 K HN 0.707 nan 8.250 nan 0.000 0.818 44 I N -3.040 117.538 120.570 0.013 0.000 4.240 44 I HA 0.217 4.387 4.170 0.000 0.000 0.331 44 I C 0.310 176.435 176.117 0.014 0.000 1.381 44 I CA 0.052 61.358 61.300 0.010 0.000 1.136 44 I CB 1.182 39.192 38.000 0.016 0.000 1.137 44 I HN 0.183 nan 8.210 nan 0.000 0.411 45 S N 0.654 116.365 115.700 0.018 0.000 2.554 45 S HA 0.144 4.614 4.470 0.000 0.000 0.226 45 S C 1.299 175.908 174.600 0.014 0.000 0.980 45 S CA 0.299 58.514 58.200 0.025 0.000 0.939 45 S CB -0.264 62.965 63.200 0.049 0.000 0.832 45 S HN 0.719 nan 8.310 nan 0.000 0.486 46 E N 1.611 121.812 120.200 0.003 0.000 2.431 46 E HA 0.186 4.536 4.350 0.000 0.000 0.200 46 E C 0.570 177.167 176.600 -0.006 0.000 0.995 46 E CA -0.264 56.133 56.400 -0.004 0.000 0.915 46 E CB -0.339 29.352 29.700 -0.015 0.000 0.930 46 E HN 0.594 nan 8.360 nan 0.000 0.496 47 L N -0.534 120.685 121.223 -0.005 0.000 2.325 47 L HA 0.631 4.971 4.340 0.000 0.000 0.279 47 L C -0.126 176.743 176.870 -0.001 0.000 1.054 47 L CA -1.169 53.668 54.840 -0.006 0.000 0.804 47 L CB 1.732 43.786 42.059 -0.009 0.000 1.200 47 L HN -0.202 nan 8.230 nan 0.000 0.436 48 S N 0.731 116.430 115.700 -0.001 0.000 2.600 48 S HA 0.041 4.511 4.470 0.000 0.000 0.265 48 S C 0.788 175.389 174.600 0.002 0.000 1.325 48 S CA -0.336 57.865 58.200 0.001 0.000 1.002 48 S CB 0.981 64.181 63.200 0.000 0.000 0.921 48 S HN 0.774 nan 8.310 nan 0.000 0.554 49 E N 0.787 120.989 120.200 0.003 0.000 2.533 49 E HA 0.019 4.369 4.350 0.000 0.000 0.203 49 E C 1.486 178.088 176.600 0.003 0.000 1.101 49 E CA 0.506 56.908 56.400 0.004 0.000 0.894 49 E CB -0.664 29.039 29.700 0.005 0.000 0.843 49 E HN 0.729 nan 8.360 nan 0.000 0.552 50 G N -0.436 108.365 108.800 0.002 0.000 2.497 50 G HA2 -0.168 3.792 3.960 0.000 0.000 0.210 50 G HA3 -0.168 3.792 3.960 0.000 0.000 0.210 50 G C 1.298 176.198 174.900 0.000 0.000 1.177 50 G CA -0.051 45.050 45.100 0.001 0.000 0.822 50 G HN 0.212 nan 8.290 nan 0.000 0.550 51 Q N -0.360 119.439 119.800 -0.002 0.000 2.124 51 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 51 Q C 2.406 178.404 176.000 -0.004 0.000 0.977 51 Q CA 1.036 56.836 55.803 -0.005 0.000 0.850 51 Q CB -0.155 28.579 28.738 -0.008 0.000 0.901 51 Q HN 0.477 nan 8.270 nan 0.000 0.429 52 I N 1.321 121.890 120.570 -0.002 0.000 2.252 52 I HA -0.240 3.930 4.170 0.000 0.000 0.245 52 I C 1.722 177.840 176.117 0.002 0.000 1.102 52 I CA 1.641 62.941 61.300 -0.001 0.000 1.385 52 I CB -0.243 37.758 38.000 0.002 0.000 1.064 52 I HN 0.048 nan 8.210 nan 0.000 0.414 53 D N -0.234 120.168 120.400 0.004 0.000 2.149 53 D HA -0.157 4.483 4.640 0.000 0.000 0.201 53 D C 2.247 178.551 176.300 0.007 0.000 0.972 53 D CA 1.831 55.834 54.000 0.006 0.000 0.835 53 D CB -0.155 40.649 40.800 0.007 0.000 0.966 53 D HN 0.540 nan 8.370 nan 0.000 0.476 54 T N -1.263 113.293 114.554 0.004 0.000 2.881 54 T HA -0.115 4.235 4.350 0.000 0.000 0.270 54 T C 2.377 177.079 174.700 0.004 0.000 1.068 54 T CA 0.683 62.785 62.100 0.004 0.000 1.131 54 T CB -0.534 68.334 68.868 0.001 0.000 0.871 54 T HN 0.132 nan 8.240 nan 0.000 0.479 55 L N 0.181 121.405 121.223 0.001 0.000 1.994 55 L HA -0.035 4.305 4.340 0.000 0.000 0.208 55 L C 3.281 180.154 176.870 0.006 0.000 1.071 55 L CA 1.602 56.441 54.840 -0.002 0.000 0.745 55 L CB -0.531 41.524 42.059 -0.006 0.000 0.892 55 L HN 0.172 nan 8.230 nan 0.000 0.431 56 R N 0.211 120.718 120.500 0.011 0.000 2.112 56 R HA -0.288 4.052 4.340 0.000 0.000 0.242 56 R C 2.055 178.372 176.300 0.028 0.000 1.137 56 R CA 2.367 58.479 56.100 0.020 0.000 0.944 56 R CB -0.514 29.798 30.300 0.020 0.000 0.857 56 R HN 0.359 nan 8.270 nan 0.000 0.435 57 D N -0.334 120.080 120.400 0.024 0.000 2.191 57 D HA -0.249 4.391 4.640 0.000 0.000 0.195 57 D C 1.708 178.032 176.300 0.040 0.000 1.003 57 D CA 1.976 55.993 54.000 0.028 0.000 0.867 57 D CB 0.020 40.832 40.800 0.021 0.000 0.926 57 D HN 0.262 nan 8.370 nan 0.000 0.450 58 E N -0.610 119.610 120.200 0.033 0.000 2.024 58 E HA -0.032 4.318 4.350 0.000 0.000 0.190 58 E C 2.078 178.715 176.600 0.062 0.000 0.974 58 E CA 1.003 57.427 56.400 0.040 0.000 0.810 58 E CB -0.675 29.030 29.700 0.009 0.000 0.775 58 E HN 0.162 nan 8.360 nan 0.000 0.453 59 V N 0.634 120.567 119.914 0.031 0.000 2.295 59 V HA -0.222 3.898 4.120 0.000 0.000 0.246 59 V C 2.109 178.273 176.094 0.116 0.000 1.049 59 V CA 2.485 64.809 62.300 0.040 0.000 1.024 59 V CB -0.697 31.130 31.823 0.007 0.000 0.648 59 V HN 0.408 nan 8.190 nan 0.000 0.447 60 A N -0.405 122.466 122.820 0.086 0.000 1.877 60 A HA -0.248 4.072 4.320 0.000 0.000 0.216 60 A C 2.272 179.918 177.584 0.103 0.000 1.186 60 A CA 2.123 54.212 52.037 0.086 0.000 0.620 60 A CB -0.693 18.341 19.000 0.056 0.000 0.822 60 A HN 0.605 nan 8.150 nan 0.000 0.443 61 K N -1.984 118.477 120.400 0.101 0.000 2.360 61 K HA -0.075 4.245 4.320 0.000 0.000 0.201 61 K C 1.006 177.681 176.600 0.125 0.000 1.046 61 K CA 0.693 57.035 56.287 0.091 0.000 0.940 61 K CB -0.225 32.323 32.500 0.080 0.000 0.748 61 K HN 0.505 nan 8.250 nan 0.000 0.465 62 F N 0.312 120.268 119.950 0.010 0.000 2.280 62 F HA 0.062 4.589 4.527 0.000 0.000 0.185 62 F C 0.296 176.103 175.800 0.012 0.000 0.742 62 F CA -0.075 57.931 58.000 0.011 0.000 1.047 62 F CB 0.350 39.357 39.000 0.012 0.000 2.211 62 F HN -0.407 nan 8.300 nan 0.000 0.712 63 V N 1.943 121.964 119.914 0.180 0.000 2.612 63 V HA 0.523 4.643 4.120 0.000 0.000 0.301 63 V C -1.000 175.217 176.094 0.204 0.000 1.059 63 V CA -0.427 61.912 62.300 0.065 0.000 0.886 63 V CB 1.227 32.980 31.823 -0.117 0.000 1.007 63 V HN 0.579 nan 8.190 nan 0.000 0.426 64 V N 0.868 120.860 119.914 0.129 0.000 3.182 64 V HA 0.786 4.906 4.120 0.000 0.000 0.308 64 V C 0.812 176.960 176.094 0.089 0.000 1.240 64 V CA -0.664 61.713 62.300 0.129 0.000 1.063 64 V CB 1.767 33.668 31.823 0.130 0.000 1.076 64 V HN 0.700 nan 8.190 nan 0.000 0.446 65 E N 1.429 121.692 120.200 0.105 0.000 3.634 65 E HA -0.396 3.954 4.350 0.000 0.000 0.497 65 E C 1.562 178.171 176.600 0.015 0.000 1.685 65 E CA 2.475 58.915 56.400 0.067 0.000 1.187 65 E CB -1.822 27.935 29.700 0.095 0.000 1.087 65 E HN 1.458 nan 8.360 nan 0.000 0.369 66 G N 1.334 110.142 108.800 0.013 0.000 2.739 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.216 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.216 66 G C 1.287 176.184 174.900 -0.004 0.000 1.298 66 G CA 1.750 46.848 45.100 -0.003 0.000 0.804 66 G HN 0.475 nan 8.290 nan 0.000 0.623 67 D N -0.330 120.072 120.400 0.003 0.000 2.149 67 D HA -0.122 4.518 4.640 0.000 0.000 0.194 67 D C 2.401 178.697 176.300 -0.007 0.000 1.001 67 D CA 0.985 54.982 54.000 -0.004 0.000 0.849 67 D CB -0.145 40.653 40.800 -0.004 0.000 0.939 67 D HN 0.252 nan 8.370 nan 0.000 0.449 68 L N 0.199 121.427 121.223 0.008 0.000 1.948 68 L HA -0.173 4.167 4.340 0.000 0.000 0.212 68 L C 2.281 179.152 176.870 0.000 0.000 1.074 68 L CA 1.212 56.060 54.840 0.013 0.000 0.753 68 L CB -0.128 41.961 42.059 0.050 0.000 0.888 68 L HN -0.009 nan 8.230 nan 0.000 0.432 69 R N -0.167 120.329 120.500 -0.006 0.000 2.170 69 R HA -0.230 4.110 4.340 0.000 0.000 0.242 69 R C 2.190 178.473 176.300 -0.028 0.000 1.145 69 R CA 1.475 57.560 56.100 -0.025 0.000 0.984 69 R CB -0.943 29.326 30.300 -0.052 0.000 0.869 69 R HN 0.459 nan 8.270 nan 0.000 0.455 70 R N 0.842 121.327 120.500 -0.025 0.000 2.066 70 R HA -0.090 4.250 4.340 0.000 0.000 0.232 70 R C 2.021 178.304 176.300 -0.028 0.000 1.131 70 R CA 1.159 57.243 56.100 -0.027 0.000 0.955 70 R CB 0.049 30.336 30.300 -0.023 0.000 0.851 70 R HN 0.093 nan 8.270 nan 0.000 0.432 71 E N 0.787 120.972 120.200 -0.025 0.000 2.017 71 E HA -0.242 4.108 4.350 0.000 0.000 0.193 71 E C 1.985 178.567 176.600 -0.029 0.000 0.997 71 E CA 1.478 57.862 56.400 -0.028 0.000 0.804 71 E CB -0.405 29.278 29.700 -0.028 0.000 0.757 71 E HN 0.424 nan 8.360 nan 0.000 0.448 72 I N 1.018 121.574 120.570 -0.023 0.000 2.502 72 I HA -0.294 3.876 4.170 0.000 0.000 0.258 72 I C 1.853 177.944 176.117 -0.042 0.000 1.172 72 I CA 1.071 62.357 61.300 -0.024 0.000 1.430 72 I CB 0.108 38.102 38.000 -0.011 0.000 1.086 72 I HN -0.049 nan 8.210 nan 0.000 0.440 73 S N 0.214 115.888 115.700 -0.043 0.000 2.388 73 S HA -0.008 4.462 4.470 0.000 0.000 0.223 73 S C 1.851 176.414 174.600 -0.062 0.000 1.034 73 S CA 0.774 58.941 58.200 -0.055 0.000 0.963 73 S CB -0.042 63.131 63.200 -0.045 0.000 0.827 73 S HN 0.363 nan 8.310 nan 0.000 0.481 74 M N 2.252 121.822 119.600 -0.049 0.000 2.213 74 M HA -0.059 4.421 4.480 0.000 0.000 0.263 74 M C 2.348 178.616 176.300 -0.054 0.000 1.062 74 M CA 1.193 56.465 55.300 -0.046 0.000 1.105 74 M CB -1.467 31.112 32.600 -0.036 0.000 1.385 74 M HN 0.453 nan 8.290 nan 0.000 0.417 75 S N 0.638 116.304 115.700 -0.056 0.000 2.335 75 S HA -0.105 4.365 4.470 0.000 0.000 0.216 75 S C 1.991 176.535 174.600 -0.093 0.000 1.032 75 S CA 1.121 59.286 58.200 -0.058 0.000 1.000 75 S CB -0.973 62.199 63.200 -0.046 0.000 0.928 75 S HN 0.457 nan 8.310 nan 0.000 0.434 76 I N 2.214 122.697 120.570 -0.145 0.000 2.163 76 I HA -0.235 3.935 4.170 0.000 0.000 0.243 76 I C 2.752 178.742 176.117 -0.212 0.000 1.085 76 I CA 1.645 62.778 61.300 -0.279 0.000 1.347 76 I CB -0.416 37.342 38.000 -0.403 0.000 1.044 76 I HN 0.295 nan 8.210 nan 0.000 0.408 77 K N 0.366 120.682 120.400 -0.140 0.000 2.063 77 K HA -0.231 4.089 4.320 0.000 0.000 0.208 77 K C 2.287 178.846 176.600 -0.068 0.000 1.048 77 K CA 1.256 57.489 56.287 -0.092 0.000 0.928 77 K CB -0.308 32.152 32.500 -0.065 0.000 0.713 77 K HN 0.251 nan 8.250 nan 0.000 0.442 78 R N 1.962 122.424 120.500 -0.062 0.000 2.094 78 R HA -0.200 4.140 4.340 0.000 0.000 0.239 78 R C 2.214 178.493 176.300 -0.035 0.000 1.137 78 R CA 2.213 58.288 56.100 -0.041 0.000 0.943 78 R CB -0.598 29.680 30.300 -0.036 0.000 0.850 78 R HN 0.268 nan 8.270 nan 0.000 0.433 79 L N -1.058 120.138 121.223 -0.044 0.000 2.217 79 L HA 0.126 4.466 4.340 0.000 0.000 0.211 79 L C 2.707 179.566 176.870 -0.017 0.000 1.107 79 L CA 1.417 56.243 54.840 -0.022 0.000 0.783 79 L CB -0.836 41.216 42.059 -0.012 0.000 0.919 79 L HN 0.098 nan 8.230 nan 0.000 0.442 80 M N 1.224 120.796 119.600 -0.045 0.000 2.435 80 M HA -0.185 4.295 4.480 0.000 0.000 0.262 80 M C 0.509 176.802 176.300 -0.011 0.000 1.065 80 M CA 1.978 57.263 55.300 -0.026 0.000 1.076 80 M CB -0.375 32.196 32.600 -0.048 0.000 1.403 80 M HN 0.699 nan 8.290 nan 0.000 0.454 81 D N -1.267 119.124 120.400 -0.014 0.000 2.538 81 D HA 0.094 4.734 4.640 0.000 0.000 0.231 81 D C 0.896 177.195 176.300 -0.001 0.000 1.229 81 D CA -0.065 53.930 54.000 -0.007 0.000 0.828 81 D CB -0.310 40.483 40.800 -0.011 0.000 1.035 81 D HN 0.375 nan 8.370 nan 0.000 0.495 82 L N -0.367 120.859 121.223 0.004 0.000 2.616 82 L HA 0.390 4.730 4.340 0.000 0.000 0.229 82 L C 1.661 178.542 176.870 0.019 0.000 1.110 82 L CA 0.444 55.290 54.840 0.010 0.000 0.884 82 L CB 0.180 42.246 42.059 0.012 0.000 1.115 82 L HN 0.373 nan 8.230 nan 0.000 0.481 83 G N 0.741 109.554 108.800 0.021 0.000 2.184 83 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 83 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 83 G C 0.650 175.579 174.900 0.048 0.000 0.975 83 G CA 0.311 45.428 45.100 0.028 0.000 0.642 83 G HN 0.502 nan 8.290 nan 0.000 0.536 84 C N -1.328 118.005 119.300 0.054 0.000 2.700 84 C HA 0.575 5.035 4.460 0.000 0.000 0.397 84 C C 1.749 176.812 174.990 0.121 0.000 1.301 84 C CA -0.071 59.001 59.018 0.089 0.000 2.219 84 C CB -0.094 27.694 27.740 0.080 0.000 2.699 84 C HN 0.582 nan 8.230 nan 0.000 0.669 85 Y N 1.843 122.158 120.300 0.025 0.000 2.139 85 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 85 Y C 2.701 178.623 175.900 0.037 0.000 1.179 85 Y CA 2.533 60.647 58.100 0.022 0.000 1.161 85 Y CB -0.366 38.102 38.460 0.013 0.000 0.970 85 Y HN 0.765 nan 8.280 nan 0.000 0.511 86 R N -0.812 119.749 120.500 0.101 0.000 2.070 86 R HA -0.139 4.201 4.340 0.000 0.000 0.233 86 R C 2.666 179.046 176.300 0.133 0.000 1.137 86 R CA 1.322 57.481 56.100 0.097 0.000 0.945 86 R CB -1.161 29.242 30.300 0.172 0.000 0.845 86 R HN 0.482 nan 8.270 nan 0.000 0.430 87 G N 1.531 110.385 108.800 0.090 0.000 2.514 87 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 87 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 87 G C 1.456 176.375 174.900 0.032 0.000 1.198 87 G CA 1.021 46.159 45.100 0.064 0.000 0.780 87 G HN 0.127 nan 8.290 nan 0.000 0.565 88 L N -0.153 121.054 121.223 -0.026 0.000 1.990 88 L HA -0.110 4.230 4.340 0.000 0.000 0.213 88 L C 3.098 179.888 176.870 -0.133 0.000 1.072 88 L CA 1.373 56.172 54.840 -0.069 0.000 0.755 88 L CB -0.560 41.452 42.059 -0.079 0.000 0.889 88 L HN 0.007 nan 8.230 nan 0.000 0.432 89 R N -0.571 119.765 120.500 -0.274 0.000 2.105 89 R HA -0.154 4.186 4.340 0.000 0.000 0.239 89 R C 2.294 178.458 176.300 -0.227 0.000 1.135 89 R CA 1.352 57.242 56.100 -0.350 0.000 0.967 89 R CB -0.888 29.083 30.300 -0.548 0.000 0.861 89 R HN 0.548 nan 8.270 nan 0.000 0.442 90 H N 0.571 119.567 119.070 -0.124 0.000 2.357 90 H HA -0.060 4.496 4.556 0.000 0.000 0.301 90 H C 1.703 176.994 175.328 -0.061 0.000 1.082 90 H CA 1.671 57.673 56.048 -0.076 0.000 1.342 90 H CB 0.201 29.929 29.762 -0.056 0.000 1.389 90 H HN 0.155 nan 8.280 nan 0.000 0.511 91 R N 0.506 121.042 120.500 0.060 0.000 2.335 91 R HA 0.094 4.434 4.340 0.000 0.000 0.223 91 R C 1.108 177.402 176.300 -0.010 0.000 0.940 91 R CA 0.345 56.458 56.100 0.021 0.000 1.086 91 R CB 0.165 30.472 30.300 0.012 0.000 1.073 91 R HN -0.087 nan 8.270 nan 0.000 0.504 92 R N 0.143 120.622 120.500 -0.035 0.000 2.508 92 R HA 0.237 4.577 4.340 0.000 0.000 0.300 92 R C 0.566 176.835 176.300 -0.051 0.000 0.970 92 R CA 0.405 56.477 56.100 -0.048 0.000 1.102 92 R CB 0.835 31.090 30.300 -0.074 0.000 1.246 92 R HN 0.532 nan 8.270 nan 0.000 0.539 93 G N 1.630 110.403 108.800 -0.046 0.000 2.200 93 G HA2 -0.295 3.665 3.960 0.000 0.000 0.268 93 G HA3 -0.295 3.665 3.960 0.000 0.000 0.268 93 G C 0.245 175.105 174.900 -0.068 0.000 0.986 93 G CA 0.661 45.734 45.100 -0.044 0.000 0.677 93 G HN 0.228 nan 8.290 nan 0.000 0.532 94 L N 1.460 122.623 121.223 -0.100 0.000 2.360 94 L HA 0.456 4.796 4.340 0.000 0.000 0.271 94 L C -1.314 175.463 176.870 -0.155 0.000 1.057 94 L CA -2.430 52.347 54.840 -0.106 0.000 0.803 94 L CB 1.425 43.425 42.059 -0.098 0.000 1.207 94 L HN -0.087 nan 8.230 nan 0.000 0.445 95 P HA -0.018 nan 4.420 nan 0.000 0.270 95 P C 0.056 177.269 177.300 -0.145 0.000 1.227 95 P CA -0.071 62.958 63.100 -0.119 0.000 0.788 95 P CB 1.261 32.929 31.700 -0.053 0.000 0.926 96 V N 0.415 120.252 119.914 -0.128 0.000 3.539 96 V HA 0.147 4.267 4.120 0.000 0.000 0.262 96 V C 1.750 177.877 176.094 0.055 0.000 1.381 96 V CA 0.489 62.745 62.300 -0.072 0.000 1.060 96 V CB -0.591 31.143 31.823 -0.147 0.000 0.842 96 V HN 0.305 nan 8.190 nan 0.000 0.445 97 R N 1.941 122.456 120.500 0.025 0.000 2.389 97 R HA 0.256 4.596 4.340 0.000 0.000 0.210 97 R C 1.583 177.915 176.300 0.052 0.000 1.157 97 R CA 0.445 56.570 56.100 0.042 0.000 1.169 97 R CB -1.098 29.216 30.300 0.023 0.000 1.004 97 R HN 0.552 nan 8.270 nan 0.000 0.482 98 G N 0.491 109.345 108.800 0.090 0.000 2.225 98 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 98 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 98 G C -0.312 174.617 174.900 0.049 0.000 1.024 98 G CA 0.260 45.409 45.100 0.081 0.000 0.784 98 G HN 0.410 nan 8.290 nan 0.000 0.507 99 Q N -0.564 119.260 119.800 0.039 0.000 2.306 99 Q HA 0.523 4.863 4.340 0.000 0.000 0.241 99 Q C 0.951 176.966 176.000 0.024 0.000 0.948 99 Q CA -0.597 55.219 55.803 0.023 0.000 0.886 99 Q CB 0.529 29.273 28.738 0.011 0.000 1.227 99 Q HN 0.627 nan 8.270 nan 0.000 0.457 100 R N 0.615 121.125 120.500 0.017 0.000 2.543 100 R HA -0.032 4.308 4.340 0.000 0.000 0.348 100 R C 0.245 176.553 176.300 0.012 0.000 0.981 100 R CA 0.571 56.681 56.100 0.016 0.000 1.019 100 R CB -0.806 29.500 30.300 0.010 0.000 0.944 100 R HN 0.762 nan 8.270 nan 0.000 0.425 101 T N 0.285 114.849 114.554 0.017 0.000 3.139 101 T HA -0.178 4.172 4.350 0.000 0.000 0.267 101 T C 0.923 175.625 174.700 0.003 0.000 1.164 101 T CA 1.112 63.217 62.100 0.007 0.000 1.075 101 T CB -0.142 68.732 68.868 0.011 0.000 0.904 101 T HN 0.726 nan 8.240 nan 0.000 0.540 102 K N 1.899 122.302 120.400 0.006 0.000 3.031 102 K HA 0.207 4.527 4.320 0.000 0.000 0.165 102 K C 0.922 177.523 176.600 0.001 0.000 1.137 102 K CA -0.046 56.243 56.287 0.004 0.000 1.375 102 K CB -1.193 31.311 32.500 0.006 0.000 1.914 102 K HN 0.215 nan 8.250 nan 0.000 0.490 103 T N 0.108 114.663 114.554 0.002 0.000 2.937 103 T HA 0.112 4.462 4.350 0.000 0.000 0.316 103 T C -0.495 174.206 174.700 0.001 0.000 1.079 103 T CA -0.233 61.868 62.100 0.001 0.000 1.131 103 T CB -0.496 68.373 68.868 0.002 0.000 1.000 103 T HN 0.648 nan 8.240 nan 0.000 0.549 104 N N 0.490 119.190 118.700 -0.000 0.000 2.394 104 N HA 0.109 4.849 4.740 0.000 0.000 0.288 104 N C 0.028 175.537 175.510 -0.002 0.000 1.501 104 N CA 0.843 53.893 53.050 -0.000 0.000 0.707 104 N CB -1.289 37.199 38.487 0.001 0.000 0.936 104 N HN 1.265 nan 8.380 nan 0.000 0.475 105 A N 0.886 123.704 122.820 -0.004 0.000 2.383 105 A HA 0.133 4.453 4.320 0.000 0.000 0.217 105 A C 1.625 179.204 177.584 -0.009 0.000 2.814 105 A CA -0.170 51.862 52.037 -0.008 0.000 1.533 105 A CB 0.152 19.145 19.000 -0.011 0.000 0.389 105 A HN 0.309 nan 8.150 nan 0.000 0.541 106 R N 0.253 120.750 120.500 -0.005 0.000 2.133 106 R HA -0.200 4.140 4.340 0.000 0.000 0.245 106 R C 2.209 178.506 176.300 -0.004 0.000 1.137 106 R CA 2.249 58.346 56.100 -0.004 0.000 0.947 106 R CB -1.374 28.925 30.300 -0.002 0.000 0.865 106 R HN 0.588 nan 8.270 nan 0.000 0.437 107 T N 0.346 114.898 114.554 -0.003 0.000 2.778 107 T HA -0.211 4.139 4.350 0.000 0.000 0.269 107 T C 1.837 176.533 174.700 -0.005 0.000 1.050 107 T CA 1.934 64.034 62.100 -0.002 0.000 1.137 107 T CB 0.027 68.895 68.868 0.001 0.000 0.860 107 T HN 0.179 nan 8.240 nan 0.000 0.468 108 R N 0.951 121.444 120.500 -0.012 0.000 2.013 108 R HA 0.132 4.472 4.340 0.000 0.000 0.201 108 R C 2.453 178.741 176.300 -0.021 0.000 1.312 108 R CA 1.955 58.042 56.100 -0.022 0.000 1.076 108 R CB -0.472 29.807 30.300 -0.035 0.000 0.817 108 R HN 0.450 nan 8.270 nan 0.000 0.494 109 K N -1.050 119.336 120.400 -0.024 0.000 1.987 109 K HA 0.137 4.457 4.320 0.000 0.000 0.216 109 K C 0.814 177.406 176.600 -0.013 0.000 1.051 109 K CA 1.372 57.646 56.287 -0.021 0.000 0.942 109 K CB -0.663 31.825 32.500 -0.021 0.000 0.722 109 K HN 0.519 nan 8.250 nan 0.000 0.444 110 G N -0.496 108.298 108.800 -0.009 0.000 2.315 110 G HA2 0.045 4.005 3.960 0.000 0.000 0.296 110 G HA3 0.045 4.005 3.960 0.000 0.000 0.296 110 G C -2.936 171.961 174.900 -0.005 0.000 1.289 110 G CA -0.643 44.454 45.100 -0.006 0.000 0.996 110 G HN 0.194 nan 8.290 nan 0.000 0.487 111 P HA 0.256 nan 4.420 nan 0.000 0.274 111 P C -0.425 176.874 177.300 -0.003 0.000 1.260 111 P CA -0.284 62.815 63.100 -0.002 0.000 0.793 111 P CB 0.313 32.013 31.700 -0.001 0.000 1.048 112 R N 0.824 121.323 120.500 -0.002 0.000 2.421 112 R HA 0.221 4.561 4.340 0.000 0.000 0.305 112 R C 0.315 176.614 176.300 -0.002 0.000 1.039 112 R CA -0.139 55.960 56.100 -0.002 0.000 1.003 112 R CB -0.665 29.634 30.300 -0.001 0.000 0.959 112 R HN 0.390 nan 8.270 nan 0.000 0.427 113 K N 0.000 120.398 120.400 -0.003 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 32.498 32.500 -0.003 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543