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 2qbb_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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 0.208 120.705 120.500 -0.005 0.000 2.139 2 R HA -0.021 4.319 4.340 0.000 0.000 0.243 2 R C 1.287 177.568 176.300 -0.031 0.000 1.145 2 R CA 2.140 58.230 56.100 -0.017 0.000 0.976 2 R CB -0.771 29.522 30.300 -0.013 0.000 0.866 2 R HN 0.841 nan 8.270 nan 0.000 0.449 3 I N -2.867 117.689 120.570 -0.023 0.000 4.848 3 I HA -0.518 3.652 4.170 0.000 0.000 0.040 3 I C 1.428 177.524 176.117 -0.035 0.000 0.633 3 I CA 2.035 63.319 61.300 -0.027 0.000 0.429 3 I CB -1.285 36.693 38.000 -0.036 0.000 0.454 3 I HN 0.356 nan 8.210 nan 0.000 0.152 4 A N -0.427 122.358 122.820 -0.059 0.000 1.807 4 A HA 0.573 4.893 4.320 0.000 0.000 0.178 4 A C 1.536 179.070 177.584 -0.082 0.000 2.008 4 A CA 0.616 52.615 52.037 -0.064 0.000 1.178 4 A CB -0.955 18.001 19.000 -0.073 0.000 0.966 4 A HN 0.803 nan 8.150 nan 0.000 0.653 5 G N 0.031 108.737 108.800 -0.157 0.000 3.318 5 G HA2 0.356 4.316 3.960 0.000 0.000 0.230 5 G HA3 0.356 4.316 3.960 0.000 0.000 0.230 5 G C 0.718 175.554 174.900 -0.107 0.000 1.317 5 G CA 0.713 45.710 45.100 -0.171 0.000 1.197 5 G HN 0.767 nan 8.290 nan 0.000 0.514 6 I N -2.097 118.433 120.570 -0.067 0.000 3.824 6 I HA -0.315 3.855 4.170 0.000 0.000 0.155 6 I C 0.829 176.923 176.117 -0.038 0.000 0.345 6 I CA 0.689 61.969 61.300 -0.033 0.000 1.249 6 I CB -1.713 36.284 38.000 -0.005 0.000 1.095 6 I HN 0.356 nan 8.210 nan 0.000 0.223 7 N N 2.830 121.481 118.700 -0.081 0.000 2.294 7 N HA 0.176 4.916 4.740 0.000 0.000 0.248 7 N C 0.500 175.989 175.510 -0.034 0.000 1.242 7 N CA 0.760 53.768 53.050 -0.070 0.000 0.848 7 N CB 0.365 38.758 38.487 -0.156 0.000 1.084 7 N HN 0.501 nan 8.380 nan 0.000 0.457 8 I N -1.331 119.236 120.570 -0.005 0.000 3.137 8 I HA 0.297 4.467 4.170 0.000 0.000 0.343 8 I C -2.331 173.811 176.117 0.042 0.000 1.394 8 I CA -1.945 59.367 61.300 0.021 0.000 0.952 8 I CB 0.431 38.452 38.000 0.034 0.000 1.921 8 I HN 0.199 nan 8.210 nan 0.000 0.530 9 P HA 0.159 nan 4.420 nan 0.000 0.259 9 P C -0.937 176.411 177.300 0.080 0.000 1.635 9 P CA 0.612 63.738 63.100 0.044 0.000 1.199 9 P CB 0.347 32.059 31.700 0.019 0.000 1.850 10 D N 1.184 121.681 120.400 0.163 0.000 2.654 10 D HA 0.221 4.861 4.640 0.000 0.000 0.255 10 D C 0.241 176.766 176.300 0.375 0.000 1.101 10 D CA -0.614 53.522 54.000 0.227 0.000 1.116 10 D CB 0.268 41.205 40.800 0.228 0.000 1.348 10 D HN 0.260 nan 8.370 nan 0.000 0.609 11 H N -1.655 117.415 119.070 -0.001 0.000 2.839 11 H HA -0.117 4.439 4.556 0.000 0.000 0.298 11 H C 0.094 175.402 175.328 -0.033 0.000 1.224 11 H CA 1.045 57.086 56.048 -0.012 0.000 1.144 11 H CB -1.095 28.659 29.762 -0.013 0.000 1.372 11 H HN 0.142 nan 8.280 nan 0.000 0.408 12 K N -0.949 119.483 120.400 0.054 0.000 1.911 12 K HA 0.451 4.771 4.320 0.000 0.000 0.312 12 K C -0.368 176.230 176.600 -0.003 0.000 0.948 12 K CA -0.467 55.802 56.287 -0.030 0.000 0.568 12 K CB 1.125 33.629 32.500 0.006 0.000 3.466 12 K HN 0.338 nan 8.250 nan 0.000 1.230 13 H N -0.745 118.338 119.070 0.021 0.000 2.679 13 H HA 0.356 4.912 4.556 0.000 0.000 0.360 13 H C 0.480 175.813 175.328 0.009 0.000 1.105 13 H CA -0.100 55.954 56.048 0.011 0.000 1.196 13 H CB 2.281 32.050 29.762 0.011 0.000 1.636 13 H HN 0.668 nan 8.280 nan 0.000 0.531 14 A N 3.050 125.940 122.820 0.116 0.000 1.929 14 A HA -0.249 4.071 4.320 0.000 0.000 0.221 14 A C 1.923 179.535 177.584 0.047 0.000 1.211 14 A CA 2.578 54.645 52.037 0.050 0.000 0.657 14 A CB -0.889 18.117 19.000 0.009 0.000 0.827 14 A HN 0.439 nan 8.150 nan 0.000 0.462 15 V N -0.096 119.846 119.914 0.047 0.000 2.238 15 V HA -0.228 3.892 4.120 0.000 0.000 0.235 15 V C 2.318 178.447 176.094 0.060 0.000 1.037 15 V CA 1.548 63.873 62.300 0.041 0.000 0.991 15 V CB -1.062 30.778 31.823 0.028 0.000 0.638 15 V HN 0.656 nan 8.190 nan 0.000 0.457 16 I N 0.319 120.938 120.570 0.082 0.000 2.227 16 I HA -0.382 3.788 4.170 0.000 0.000 0.250 16 I C 2.300 178.454 176.117 0.061 0.000 1.087 16 I CA 2.152 63.497 61.300 0.074 0.000 1.352 16 I CB -0.321 37.732 38.000 0.088 0.000 1.043 16 I HN 0.407 nan 8.210 nan 0.000 0.425 17 A N 0.605 123.466 122.820 0.068 0.000 1.854 17 A HA -0.159 4.161 4.320 0.000 0.000 0.214 17 A C 2.268 179.873 177.584 0.036 0.000 1.192 17 A CA 1.341 53.410 52.037 0.052 0.000 0.611 17 A CB -1.004 18.033 19.000 0.061 0.000 0.832 17 A HN 0.533 nan 8.150 nan 0.000 0.442 18 L N 0.715 121.958 121.223 0.034 0.000 2.189 18 L HA -0.196 4.144 4.340 0.000 0.000 0.214 18 L C 2.746 179.629 176.870 0.021 0.000 1.097 18 L CA 2.100 56.952 54.840 0.020 0.000 0.764 18 L CB -0.425 41.648 42.059 0.022 0.000 0.900 18 L HN 0.667 nan 8.230 nan 0.000 0.436 19 T N -4.739 109.836 114.554 0.035 0.000 2.946 19 T HA -0.146 4.204 4.350 0.000 0.000 0.271 19 T C 1.816 176.543 174.700 0.044 0.000 1.104 19 T CA 1.333 63.460 62.100 0.045 0.000 1.114 19 T CB -0.445 68.453 68.868 0.050 0.000 0.867 19 T HN 0.365 nan 8.240 nan 0.000 0.513 20 S N 1.089 116.805 115.700 0.027 0.000 2.440 20 S HA 0.133 4.603 4.470 0.000 0.000 0.238 20 S C 0.866 175.443 174.600 -0.038 0.000 1.010 20 S CA 0.343 58.556 58.200 0.021 0.000 0.972 20 S CB -0.655 62.546 63.200 0.002 0.000 0.774 20 S HN 0.625 nan 8.310 nan 0.000 0.501 21 I N 2.561 123.087 120.570 -0.073 0.000 2.671 21 I HA -0.067 4.103 4.170 0.000 0.000 0.285 21 I C 1.015 177.113 176.117 -0.033 0.000 1.148 21 I CA 0.054 61.256 61.300 -0.163 0.000 1.386 21 I CB 0.034 37.986 38.000 -0.080 0.000 1.406 21 I HN 0.305 nan 8.210 nan 0.000 0.540 22 Y N 4.818 125.121 120.300 0.005 0.000 2.264 22 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 22 Y C 2.275 178.169 175.900 -0.012 0.000 1.204 22 Y CA 0.450 58.547 58.100 -0.005 0.000 1.228 22 Y CB -0.274 38.175 38.460 -0.019 0.000 0.971 22 Y HN 0.782 nan 8.280 nan 0.000 0.538 23 G N -0.414 108.444 108.800 0.098 0.000 2.921 23 G HA2 0.216 4.176 3.960 0.000 0.000 0.213 23 G HA3 0.216 4.176 3.960 0.000 0.000 0.213 23 G C 0.221 175.200 174.900 0.132 0.000 1.143 23 G CA 0.526 45.641 45.100 0.025 0.000 0.764 23 G HN 0.165 nan 8.290 nan 0.000 0.542 24 V N -2.059 117.940 119.914 0.142 0.000 2.732 24 V HA 0.996 5.116 4.120 0.000 0.000 0.310 24 V C 0.239 176.407 176.094 0.123 0.000 1.053 24 V CA -0.196 62.211 62.300 0.178 0.000 0.957 24 V CB 1.497 33.402 31.823 0.136 0.000 1.018 24 V HN 0.253 nan 8.190 nan 0.000 0.452 25 G N 1.261 110.125 108.800 0.108 0.000 3.022 25 G HA2 0.419 4.379 3.960 0.000 0.000 0.284 25 G HA3 0.419 4.379 3.960 0.000 0.000 0.284 25 G C 0.055 174.987 174.900 0.053 0.000 1.375 25 G CA -0.681 44.465 45.100 0.077 0.000 0.902 25 G HN 0.625 nan 8.290 nan 0.000 0.538 26 K N -0.583 119.843 120.400 0.043 0.000 2.189 26 K HA -0.133 4.187 4.320 0.000 0.000 0.207 26 K C 2.467 179.079 176.600 0.020 0.000 1.046 26 K CA 2.154 58.460 56.287 0.031 0.000 0.928 26 K CB -0.547 31.970 32.500 0.028 0.000 0.720 26 K HN 0.483 nan 8.250 nan 0.000 0.458 27 T N 0.169 114.733 114.554 0.016 0.000 2.755 27 T HA -0.020 4.330 4.350 0.000 0.000 0.251 27 T C 1.954 176.645 174.700 -0.015 0.000 1.044 27 T CA 0.435 62.533 62.100 -0.003 0.000 1.154 27 T CB -0.042 68.818 68.868 -0.012 0.000 0.866 27 T HN 0.140 nan 8.240 nan 0.000 0.416 28 R N 1.095 121.588 120.500 -0.011 0.000 2.105 28 R HA -0.070 4.270 4.340 0.000 0.000 0.239 28 R C 2.824 179.128 176.300 0.006 0.000 1.135 28 R CA 1.476 57.562 56.100 -0.023 0.000 0.967 28 R CB -0.757 29.556 30.300 0.021 0.000 0.861 28 R HN 0.374 nan 8.270 nan 0.000 0.442 29 S N 0.480 116.195 115.700 0.025 0.000 2.356 29 S HA -0.154 4.316 4.470 0.000 0.000 0.223 29 S C 1.902 176.508 174.600 0.010 0.000 1.032 29 S CA 1.504 59.719 58.200 0.025 0.000 1.005 29 S CB -0.067 63.153 63.200 0.034 0.000 0.867 29 S HN 0.322 nan 8.310 nan 0.000 0.449 30 K N -0.019 120.383 120.400 0.004 0.000 2.432 30 K HA 0.168 4.488 4.320 0.000 0.000 0.196 30 K C 1.770 178.362 176.600 -0.014 0.000 1.038 30 K CA 0.786 57.069 56.287 -0.005 0.000 0.986 30 K CB -0.250 32.247 32.500 -0.005 0.000 0.782 30 K HN 0.442 nan 8.250 nan 0.000 0.485 31 A N 0.885 123.694 122.820 -0.018 0.000 1.956 31 A HA 0.050 4.370 4.320 0.000 0.000 0.212 31 A C 1.869 179.439 177.584 -0.024 0.000 1.188 31 A CA 0.143 52.163 52.037 -0.027 0.000 0.675 31 A CB -0.276 18.697 19.000 -0.045 0.000 0.845 31 A HN 0.373 nan 8.150 nan 0.000 0.455 32 I N 0.150 120.711 120.570 -0.016 0.000 2.423 32 I HA -0.234 3.936 4.170 0.000 0.000 0.254 32 I C 1.824 177.936 176.117 -0.007 0.000 1.151 32 I CA 1.079 62.374 61.300 -0.008 0.000 1.421 32 I CB -0.017 37.987 38.000 0.008 0.000 1.079 32 I HN 0.323 nan 8.210 nan 0.000 0.431 33 L N 0.403 121.620 121.223 -0.009 0.000 2.265 33 L HA -0.169 4.171 4.340 0.000 0.000 0.215 33 L C 2.710 179.571 176.870 -0.014 0.000 1.117 33 L CA 0.942 55.776 54.840 -0.011 0.000 0.782 33 L CB -0.915 41.135 42.059 -0.015 0.000 0.914 33 L HN 0.299 nan 8.230 nan 0.000 0.441 34 A N 0.460 123.270 122.820 -0.016 0.000 1.832 34 A HA -0.126 4.194 4.320 0.000 0.000 0.214 34 A C 2.536 180.112 177.584 -0.014 0.000 1.200 34 A CA 1.686 53.713 52.037 -0.017 0.000 0.610 34 A CB -0.838 18.150 19.000 -0.020 0.000 0.842 34 A HN 0.347 nan 8.150 nan 0.000 0.444 35 A N -0.725 122.087 122.820 -0.013 0.000 2.015 35 A HA 0.296 4.616 4.320 0.000 0.000 0.219 35 A C 2.182 179.761 177.584 -0.007 0.000 1.163 35 A CA 1.736 53.766 52.037 -0.010 0.000 0.646 35 A CB -0.636 18.358 19.000 -0.010 0.000 0.806 35 A HN 1.089 nan 8.150 nan 0.000 0.448 36 A N -1.323 121.493 122.820 -0.007 0.000 2.275 36 A HA 0.438 4.758 4.320 0.000 0.000 0.212 36 A C 1.565 179.144 177.584 -0.007 0.000 1.201 36 A CA 0.901 52.935 52.037 -0.005 0.000 0.843 36 A CB -0.961 18.038 19.000 -0.003 0.000 0.873 36 A HN 1.800 nan 8.150 nan 0.000 0.492 37 G N 0.301 109.095 108.800 -0.010 0.000 2.372 37 G HA2 -0.182 3.778 3.960 0.000 0.000 0.297 37 G HA3 -0.182 3.778 3.960 0.000 0.000 0.297 37 G C -0.226 174.667 174.900 -0.012 0.000 1.005 37 G CA 0.651 45.745 45.100 -0.011 0.000 1.173 37 G HN 0.378 nan 8.290 nan 0.000 0.511 38 I N -0.459 120.103 120.570 -0.014 0.000 2.689 38 I HA 0.741 4.911 4.170 0.000 0.000 0.299 38 I C 0.783 176.886 176.117 -0.024 0.000 1.059 38 I CA -0.828 60.462 61.300 -0.016 0.000 1.055 38 I CB 1.334 39.326 38.000 -0.012 0.000 1.243 38 I HN 0.331 nan 8.210 nan 0.000 0.425 39 A N 4.880 127.682 122.820 -0.030 0.000 2.372 39 A HA 0.436 4.756 4.320 0.000 0.000 0.271 39 A C 0.920 178.467 177.584 -0.062 0.000 1.470 39 A CA 0.199 52.209 52.037 -0.046 0.000 0.827 39 A CB 0.510 19.480 19.000 -0.051 0.000 1.405 39 A HN 0.802 nan 8.150 nan 0.000 0.536 40 E N -1.586 118.552 120.200 -0.103 0.000 2.354 40 E HA -0.008 4.342 4.350 0.000 0.000 0.203 40 E C 0.524 176.928 176.600 -0.327 0.000 0.841 40 E CA 0.222 56.530 56.400 -0.153 0.000 1.046 40 E CB -0.161 29.453 29.700 -0.144 0.000 1.040 40 E HN 0.590 nan 8.360 nan 0.000 0.504 41 D N 1.914 122.091 120.400 -0.372 0.000 2.378 41 D HA -0.053 4.587 4.640 0.000 0.000 0.222 41 D C 0.711 176.919 176.300 -0.153 0.000 0.980 41 D CA 0.334 54.014 54.000 -0.532 0.000 0.907 41 D CB -0.026 40.633 40.800 -0.236 0.000 0.899 41 D HN 0.037 nan 8.370 nan 0.000 0.527 42 V N -0.505 119.362 119.914 -0.078 0.000 2.529 42 V HA 0.128 4.248 4.120 0.000 0.000 0.292 42 V C 0.468 176.606 176.094 0.074 0.000 1.028 42 V CA -0.863 61.441 62.300 0.007 0.000 1.074 42 V CB 0.439 32.254 31.823 -0.013 0.000 0.958 42 V HN -0.222 nan 8.190 nan 0.000 0.481 43 K N 4.133 124.578 120.400 0.075 0.000 2.349 43 K HA 0.397 4.717 4.320 0.000 0.000 0.289 43 K C 0.773 177.375 176.600 0.003 0.000 1.064 43 K CA -0.250 56.071 56.287 0.055 0.000 0.947 43 K CB 0.883 33.386 32.500 0.006 0.000 1.007 43 K HN 0.690 nan 8.250 nan 0.000 0.478 44 I N 1.401 121.978 120.570 0.012 0.000 2.315 44 I HA -0.387 3.783 4.170 0.000 0.000 0.251 44 I C 1.947 178.035 176.117 -0.048 0.000 1.125 44 I CA 1.458 62.755 61.300 -0.005 0.000 1.392 44 I CB -0.869 37.141 38.000 0.017 0.000 1.065 44 I HN 0.661 nan 8.210 nan 0.000 0.424 45 S N 1.774 117.402 115.700 -0.120 0.000 2.348 45 S HA -0.231 4.239 4.470 0.000 0.000 0.221 45 S C 1.893 176.408 174.600 -0.142 0.000 1.033 45 S CA 1.227 59.291 58.200 -0.226 0.000 1.010 45 S CB -0.866 61.983 63.200 -0.585 0.000 0.891 45 S HN 0.665 nan 8.310 nan 0.000 0.442 46 E N 2.092 122.227 120.200 -0.108 0.000 2.274 46 E HA 0.081 4.431 4.350 0.000 0.000 0.194 46 E C 0.554 177.130 176.600 -0.041 0.000 0.996 46 E CA 0.059 56.420 56.400 -0.065 0.000 0.840 46 E CB -1.025 28.648 29.700 -0.044 0.000 0.772 46 E HN 0.573 nan 8.360 nan 0.000 0.491 47 L N 2.527 123.729 121.223 -0.036 0.000 2.678 47 L HA -0.063 4.277 4.340 0.000 0.000 0.285 47 L C 0.175 177.033 176.870 -0.021 0.000 1.233 47 L CA 0.098 54.925 54.840 -0.022 0.000 0.920 47 L CB -0.009 42.040 42.059 -0.017 0.000 1.176 47 L HN 0.172 nan 8.230 nan 0.000 0.495 48 S N 2.308 117.999 115.700 -0.016 0.000 2.596 48 S HA -0.027 4.443 4.470 0.000 0.000 0.260 48 S C 0.936 175.529 174.600 -0.011 0.000 1.336 48 S CA -0.704 57.488 58.200 -0.013 0.000 0.993 48 S CB 1.210 64.404 63.200 -0.010 0.000 0.923 48 S HN 0.656 nan 8.310 nan 0.000 0.567 49 E N 1.806 122.001 120.200 -0.009 0.000 2.012 49 E HA -0.153 4.197 4.350 0.000 0.000 0.211 49 E C 2.266 178.862 176.600 -0.006 0.000 1.029 49 E CA 2.023 58.418 56.400 -0.007 0.000 0.867 49 E CB -1.245 28.451 29.700 -0.005 0.000 0.790 49 E HN 0.762 nan 8.360 nan 0.000 0.482 50 G N 0.320 109.116 108.800 -0.006 0.000 2.596 50 G HA2 -0.395 3.565 3.960 0.000 0.000 0.223 50 G HA3 -0.395 3.565 3.960 0.000 0.000 0.223 50 G C 1.470 176.367 174.900 -0.005 0.000 1.120 50 G CA 1.423 46.520 45.100 -0.005 0.000 0.752 50 G HN 0.399 nan 8.290 nan 0.000 0.596 51 Q N -0.455 119.341 119.800 -0.007 0.000 2.045 51 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 51 Q C 2.570 178.566 176.000 -0.006 0.000 0.991 51 Q CA 1.537 57.335 55.803 -0.007 0.000 0.851 51 Q CB -0.310 28.423 28.738 -0.009 0.000 0.911 51 Q HN 0.601 nan 8.270 nan 0.000 0.418 52 I N 1.308 121.874 120.570 -0.006 0.000 2.500 52 I HA -0.167 4.003 4.170 0.000 0.000 0.252 52 I C 1.076 177.190 176.117 -0.004 0.000 1.142 52 I CA 1.342 62.639 61.300 -0.005 0.000 1.451 52 I CB -0.233 37.764 38.000 -0.006 0.000 1.093 52 I HN -0.006 nan 8.210 nan 0.000 0.430 53 D N 0.645 121.043 120.400 -0.004 0.000 2.106 53 D HA -0.231 4.409 4.640 0.000 0.000 0.191 53 D C 2.357 178.656 176.300 -0.001 0.000 0.997 53 D CA 2.490 56.489 54.000 -0.003 0.000 0.834 53 D CB -0.984 39.814 40.800 -0.003 0.000 0.956 53 D HN 0.533 nan 8.370 nan 0.000 0.448 54 T N -0.383 114.171 114.554 -0.002 0.000 2.720 54 T HA -0.134 4.216 4.350 0.000 0.000 0.268 54 T C 2.274 176.975 174.700 0.002 0.000 1.037 54 T CA 0.915 63.015 62.100 -0.000 0.000 1.144 54 T CB -0.762 68.105 68.868 -0.002 0.000 0.864 54 T HN 0.141 nan 8.240 nan 0.000 0.444 55 L N 0.911 122.135 121.223 0.001 0.000 1.933 55 L HA -0.172 4.168 4.340 0.000 0.000 0.220 55 L C 3.245 180.118 176.870 0.005 0.000 1.078 55 L CA 2.103 56.945 54.840 0.003 0.000 0.773 55 L CB -0.775 41.285 42.059 0.001 0.000 0.890 55 L HN 0.192 nan 8.230 nan 0.000 0.434 56 R N 0.087 120.587 120.500 0.001 0.000 2.140 56 R HA -0.260 4.080 4.340 0.000 0.000 0.250 56 R C 1.973 178.277 176.300 0.007 0.000 1.150 56 R CA 2.177 58.277 56.100 0.001 0.000 0.966 56 R CB -0.754 29.544 30.300 -0.003 0.000 0.869 56 R HN 0.430 nan 8.270 nan 0.000 0.445 57 D N 0.244 120.647 120.400 0.006 0.000 2.092 57 D HA -0.196 4.444 4.640 0.000 0.000 0.193 57 D C 1.917 178.226 176.300 0.015 0.000 0.994 57 D CA 1.409 55.414 54.000 0.009 0.000 0.828 57 D CB 0.006 40.809 40.800 0.006 0.000 0.963 57 D HN 0.111 nan 8.370 nan 0.000 0.450 58 E N -0.387 119.822 120.200 0.016 0.000 2.106 58 E HA -0.074 4.276 4.350 0.000 0.000 0.192 58 E C 1.876 178.500 176.600 0.040 0.000 0.984 58 E CA 0.353 56.766 56.400 0.021 0.000 0.806 58 E CB -0.313 29.395 29.700 0.014 0.000 0.750 58 E HN 0.182 nan 8.360 nan 0.000 0.458 59 V N 0.050 119.989 119.914 0.041 0.000 3.141 59 V HA -0.018 4.102 4.120 0.000 0.000 0.265 59 V C 1.868 178.000 176.094 0.064 0.000 1.126 59 V CA 1.411 63.751 62.300 0.066 0.000 1.141 59 V CB -0.492 31.359 31.823 0.046 0.000 0.743 59 V HN 0.398 nan 8.190 nan 0.000 0.492 60 A N -0.117 122.727 122.820 0.041 0.000 2.178 60 A HA -0.114 4.206 4.320 0.000 0.000 0.218 60 A C 2.134 179.745 177.584 0.046 0.000 1.157 60 A CA 1.362 53.418 52.037 0.031 0.000 0.689 60 A CB -0.292 18.720 19.000 0.020 0.000 0.787 60 A HN 0.533 nan 8.150 nan 0.000 0.465 61 K N -0.649 119.795 120.400 0.073 0.000 2.025 61 K HA 0.082 4.402 4.320 0.000 0.000 0.211 61 K C 0.588 177.282 176.600 0.157 0.000 1.029 61 K CA -0.093 56.252 56.287 0.095 0.000 0.948 61 K CB -1.140 31.415 32.500 0.090 0.000 0.768 61 K HN 0.354 nan 8.250 nan 0.000 0.446 62 F N 3.050 123.001 119.950 0.002 0.000 2.629 62 F HA -0.068 4.459 4.527 0.000 0.000 0.377 62 F C 0.204 176.009 175.800 0.007 0.000 1.101 62 F CA -0.670 57.333 58.000 0.005 0.000 1.301 62 F CB 0.163 39.166 39.000 0.005 0.000 1.062 62 F HN -0.208 nan 8.300 nan 0.000 0.583 63 V N 6.966 126.642 119.914 -0.397 0.000 2.585 63 V HA 0.368 4.488 4.120 0.000 0.000 0.296 63 V C 0.098 175.897 176.094 -0.492 0.000 1.035 63 V CA 0.308 62.386 62.300 -0.370 0.000 1.084 63 V CB 0.495 32.135 31.823 -0.305 0.000 0.953 63 V HN 0.725 nan 8.190 nan 0.000 0.483 64 V N 1.292 121.067 119.914 -0.231 0.000 3.182 64 V HA 0.793 4.913 4.120 0.000 0.000 0.308 64 V C 0.086 176.155 176.094 -0.041 0.000 1.240 64 V CA -0.828 61.382 62.300 -0.150 0.000 1.063 64 V CB 1.721 33.487 31.823 -0.094 0.000 1.076 64 V HN 0.721 nan 8.190 nan 0.000 0.446 65 E N 1.061 121.296 120.200 0.059 0.000 3.425 65 E HA -0.357 3.993 4.350 0.000 0.000 0.407 65 E C 1.390 178.078 176.600 0.147 0.000 1.572 65 E CA 2.092 58.640 56.400 0.246 0.000 1.556 65 E CB -1.858 27.921 29.700 0.131 0.000 1.586 65 E HN 1.623 nan 8.360 nan 0.000 0.451 66 G N 2.176 111.046 108.800 0.117 0.000 2.812 66 G HA2 -0.393 3.567 3.960 0.000 0.000 0.218 66 G HA3 -0.393 3.567 3.960 0.000 0.000 0.218 66 G C 1.080 175.984 174.900 0.007 0.000 1.287 66 G CA 2.056 47.186 45.100 0.050 0.000 0.796 66 G HN 0.587 nan 8.290 nan 0.000 0.649 67 D N 0.255 120.649 120.400 -0.010 0.000 2.200 67 D HA -0.166 4.474 4.640 0.000 0.000 0.192 67 D C 2.516 178.789 176.300 -0.046 0.000 1.008 67 D CA 1.154 55.135 54.000 -0.031 0.000 0.872 67 D CB -0.144 40.629 40.800 -0.044 0.000 0.923 67 D HN 0.301 nan 8.370 nan 0.000 0.447 68 L N 0.587 121.778 121.223 -0.053 0.000 1.982 68 L HA -0.110 4.230 4.340 0.000 0.000 0.206 68 L C 2.622 179.465 176.870 -0.045 0.000 1.078 68 L CA 0.864 55.664 54.840 -0.067 0.000 0.749 68 L CB -0.340 41.670 42.059 -0.081 0.000 0.894 68 L HN -0.082 nan 8.230 nan 0.000 0.436 69 R N -0.034 120.447 120.500 -0.032 0.000 2.261 69 R HA -0.202 4.138 4.340 0.000 0.000 0.236 69 R C 2.082 178.353 176.300 -0.048 0.000 1.141 69 R CA 1.121 57.191 56.100 -0.050 0.000 1.001 69 R CB -0.687 29.567 30.300 -0.077 0.000 0.866 69 R HN 0.346 nan 8.270 nan 0.000 0.468 70 R N 0.927 121.405 120.500 -0.037 0.000 2.033 70 R HA 0.000 4.340 4.340 0.000 0.000 0.219 70 R C 2.091 178.368 176.300 -0.038 0.000 1.223 70 R CA 1.105 57.184 56.100 -0.035 0.000 0.971 70 R CB -0.419 29.865 30.300 -0.026 0.000 0.855 70 R HN 0.097 nan 8.270 nan 0.000 0.452 71 E N 0.197 120.375 120.200 -0.038 0.000 2.209 71 E HA -0.201 4.149 4.350 0.000 0.000 0.196 71 E C 1.738 178.313 176.600 -0.041 0.000 0.993 71 E CA 1.140 57.518 56.400 -0.037 0.000 0.819 71 E CB -0.059 29.619 29.700 -0.037 0.000 0.745 71 E HN 0.338 nan 8.360 nan 0.000 0.477 72 I N 0.641 121.185 120.570 -0.045 0.000 2.530 72 I HA -0.227 3.943 4.170 0.000 0.000 0.257 72 I C 1.863 177.945 176.117 -0.059 0.000 1.179 72 I CA 1.211 62.484 61.300 -0.046 0.000 1.440 72 I CB -0.017 37.956 38.000 -0.044 0.000 1.087 72 I HN -0.055 nan 8.210 nan 0.000 0.440 73 S N -0.388 115.276 115.700 -0.061 0.000 2.458 73 S HA -0.013 4.457 4.470 0.000 0.000 0.223 73 S C 1.825 176.383 174.600 -0.071 0.000 1.019 73 S CA 0.682 58.837 58.200 -0.075 0.000 0.937 73 S CB -0.099 63.063 63.200 -0.064 0.000 0.788 73 S HN 0.320 nan 8.310 nan 0.000 0.511 74 M N 2.469 122.038 119.600 -0.052 0.000 2.065 74 M HA -0.090 4.390 4.480 0.000 0.000 0.259 74 M C 2.393 178.667 176.300 -0.044 0.000 1.069 74 M CA 1.755 57.031 55.300 -0.041 0.000 1.110 74 M CB -2.251 30.331 32.600 -0.030 0.000 1.328 74 M HN 0.411 nan 8.290 nan 0.000 0.405 75 S N 0.918 116.592 115.700 -0.043 0.000 2.351 75 S HA -0.128 4.342 4.470 0.000 0.000 0.220 75 S C 2.125 176.688 174.600 -0.062 0.000 1.035 75 S CA 1.587 59.765 58.200 -0.037 0.000 1.031 75 S CB -1.192 61.992 63.200 -0.026 0.000 0.928 75 S HN 0.501 nan 8.310 nan 0.000 0.433 76 I N 2.159 122.660 120.570 -0.116 0.000 2.163 76 I HA -0.223 3.947 4.170 0.000 0.000 0.243 76 I C 2.823 178.832 176.117 -0.179 0.000 1.085 76 I CA 1.688 62.846 61.300 -0.236 0.000 1.347 76 I CB -0.469 37.307 38.000 -0.374 0.000 1.044 76 I HN 0.290 nan 8.210 nan 0.000 0.408 77 K N 1.123 121.450 120.400 -0.123 0.000 2.044 77 K HA -0.236 4.084 4.320 0.000 0.000 0.210 77 K C 2.344 178.918 176.600 -0.044 0.000 1.049 77 K CA 1.580 57.821 56.287 -0.077 0.000 0.927 77 K CB -0.067 32.398 32.500 -0.057 0.000 0.713 77 K HN 0.196 nan 8.250 nan 0.000 0.443 78 R N 0.376 120.855 120.500 -0.035 0.000 2.154 78 R HA -0.218 4.122 4.340 0.000 0.000 0.236 78 R C 2.426 178.727 176.300 0.001 0.000 1.121 78 R CA 2.441 58.534 56.100 -0.013 0.000 0.915 78 R CB -0.977 29.318 30.300 -0.007 0.000 0.856 78 R HN 0.217 nan 8.270 nan 0.000 0.431 79 L N 0.258 121.488 121.223 0.011 0.000 2.034 79 L HA -0.314 4.026 4.340 0.000 0.000 0.217 79 L C 2.732 179.627 176.870 0.041 0.000 1.077 79 L CA 1.729 56.594 54.840 0.041 0.000 0.769 79 L CB -0.744 41.364 42.059 0.081 0.000 0.890 79 L HN 0.296 nan 8.230 nan 0.000 0.435 80 M N 0.666 120.283 119.600 0.027 0.000 2.084 80 M HA -0.214 4.266 4.480 0.000 0.000 0.259 80 M C 1.540 177.848 176.300 0.014 0.000 1.072 80 M CA 2.252 57.566 55.300 0.024 0.000 1.107 80 M CB -0.917 31.682 32.600 -0.001 0.000 1.299 80 M HN 0.400 nan 8.290 nan 0.000 0.413 81 D N -0.028 120.374 120.400 0.004 0.000 2.332 81 D HA 0.021 4.661 4.640 0.000 0.000 0.244 81 D C 1.451 177.756 176.300 0.009 0.000 1.136 81 D CA 0.374 54.376 54.000 0.003 0.000 0.884 81 D CB -0.281 40.518 40.800 -0.003 0.000 0.906 81 D HN 0.360 nan 8.370 nan 0.000 0.520 82 L N -0.344 120.889 121.223 0.015 0.000 2.362 82 L HA 0.277 4.617 4.340 0.000 0.000 0.204 82 L C 1.257 178.142 176.870 0.025 0.000 1.060 82 L CA 0.911 55.763 54.840 0.020 0.000 0.827 82 L CB 0.215 42.289 42.059 0.025 0.000 1.027 82 L HN 0.360 nan 8.230 nan 0.000 0.474 83 G N 0.225 109.043 108.800 0.030 0.000 2.145 83 G HA2 -0.212 3.748 3.960 0.000 0.000 0.176 83 G HA3 -0.212 3.748 3.960 0.000 0.000 0.176 83 G C -0.004 174.926 174.900 0.049 0.000 1.013 83 G CA -0.035 45.085 45.100 0.033 0.000 0.689 83 G HN 0.450 nan 8.290 nan 0.000 0.506 84 C N -2.447 116.888 119.300 0.059 0.000 2.399 84 C HA 0.769 5.229 4.460 0.000 0.000 0.348 84 C C 1.555 176.612 174.990 0.113 0.000 1.183 84 C CA -0.813 58.259 59.018 0.089 0.000 2.023 84 C CB 0.877 28.666 27.740 0.083 0.000 2.361 84 C HN 0.448 nan 8.230 nan 0.000 0.521 85 Y N 1.187 121.493 120.300 0.010 0.000 2.228 85 Y HA -0.168 4.382 4.550 0.000 0.000 0.285 85 Y C 2.683 178.577 175.900 -0.010 0.000 1.178 85 Y CA 2.263 60.362 58.100 -0.003 0.000 1.202 85 Y CB -0.342 38.113 38.460 -0.008 0.000 0.974 85 Y HN 0.765 nan 8.280 nan 0.000 0.527 86 R N -0.927 119.621 120.500 0.081 0.000 2.096 86 R HA -0.164 4.176 4.340 0.000 0.000 0.229 86 R C 2.642 178.956 176.300 0.024 0.000 1.134 86 R CA 1.478 57.595 56.100 0.029 0.000 0.917 86 R CB -1.246 29.124 30.300 0.117 0.000 0.832 86 R HN 0.460 nan 8.270 nan 0.000 0.430 87 G N 1.130 110.016 108.800 0.143 0.000 2.446 87 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 87 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 87 G C 1.488 176.434 174.900 0.076 0.000 1.168 87 G CA 0.789 46.022 45.100 0.221 0.000 0.771 87 G HN 0.150 nan 8.290 nan 0.000 0.551 88 L N -0.113 121.090 121.223 -0.033 0.000 2.089 88 L HA -0.167 4.173 4.340 0.000 0.000 0.213 88 L C 3.190 179.947 176.870 -0.188 0.000 1.079 88 L CA 1.156 55.937 54.840 -0.100 0.000 0.758 88 L CB -0.369 41.615 42.059 -0.124 0.000 0.891 88 L HN 0.095 nan 8.230 nan 0.000 0.433 89 R N -0.711 119.592 120.500 -0.329 0.000 2.073 89 R HA -0.123 4.217 4.340 0.000 0.000 0.234 89 R C 2.256 178.389 176.300 -0.278 0.000 1.134 89 R CA 1.307 57.169 56.100 -0.397 0.000 0.952 89 R CB -0.947 29.032 30.300 -0.536 0.000 0.850 89 R HN 0.528 nan 8.270 nan 0.000 0.433 90 H N 0.908 119.917 119.070 -0.101 0.000 2.289 90 H HA -0.160 4.396 4.556 0.000 0.000 0.296 90 H C 2.228 177.522 175.328 -0.057 0.000 1.091 90 H CA 2.142 58.151 56.048 -0.065 0.000 1.274 90 H CB -0.168 29.564 29.762 -0.050 0.000 1.364 90 H HN 0.166 nan 8.280 nan 0.000 0.490 91 R N 1.302 121.842 120.500 0.067 0.000 2.091 91 R HA -0.081 4.259 4.340 0.000 0.000 0.238 91 R C 1.836 178.131 176.300 -0.008 0.000 1.136 91 R CA 1.309 57.422 56.100 0.021 0.000 0.959 91 R CB -0.275 30.029 30.300 0.007 0.000 0.856 91 R HN 0.045 nan 8.270 nan 0.000 0.437 92 R N 0.316 120.793 120.500 -0.038 0.000 2.313 92 R HA 0.158 4.498 4.340 0.000 0.000 0.199 92 R C 0.980 177.253 176.300 -0.046 0.000 0.958 92 R CA 0.752 56.824 56.100 -0.047 0.000 1.047 92 R CB -0.224 30.033 30.300 -0.071 0.000 0.955 92 R HN 0.684 nan 8.270 nan 0.000 0.481 93 G N 1.469 110.246 108.800 -0.039 0.000 2.180 93 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 93 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 93 G C 0.234 175.100 174.900 -0.056 0.000 0.989 93 G CA 0.393 45.474 45.100 -0.031 0.000 0.692 93 G HN 0.243 nan 8.290 nan 0.000 0.526 94 L N 1.293 122.460 121.223 -0.094 0.000 2.421 94 L HA 0.398 4.738 4.340 0.000 0.000 0.263 94 L C -1.385 175.405 176.870 -0.132 0.000 1.122 94 L CA -2.286 52.494 54.840 -0.099 0.000 0.804 94 L CB 0.757 42.751 42.059 -0.108 0.000 1.150 94 L HN -0.078 nan 8.230 nan 0.000 0.457 95 P HA -0.033 nan 4.420 nan 0.000 0.262 95 P C 0.510 177.739 177.300 -0.120 0.000 1.199 95 P CA 0.070 63.120 63.100 -0.084 0.000 0.763 95 P CB 0.889 32.567 31.700 -0.036 0.000 0.790 96 V N 4.241 124.060 119.914 -0.158 0.000 2.599 96 V HA -0.009 4.111 4.120 0.000 0.000 0.245 96 V C 2.125 178.200 176.094 -0.031 0.000 1.046 96 V CA 1.219 63.416 62.300 -0.171 0.000 1.065 96 V CB -1.143 30.506 31.823 -0.291 0.000 0.703 96 V HN 0.381 nan 8.190 nan 0.000 0.464 97 R N 1.486 121.978 120.500 -0.014 0.000 2.362 97 R HA 0.219 4.559 4.340 0.000 0.000 0.204 97 R C 1.189 177.508 176.300 0.031 0.000 1.088 97 R CA 0.528 56.639 56.100 0.018 0.000 1.121 97 R CB -1.076 29.233 30.300 0.015 0.000 0.954 97 R HN 0.626 nan 8.270 nan 0.000 0.478 98 G N 1.213 110.042 108.800 0.049 0.000 2.381 98 G HA2 -0.309 3.651 3.960 0.000 0.000 0.281 98 G HA3 -0.309 3.651 3.960 0.000 0.000 0.281 98 G C -0.499 174.423 174.900 0.037 0.000 0.984 98 G CA 0.066 45.206 45.100 0.067 0.000 1.339 98 G HN 0.353 nan 8.290 nan 0.000 0.485 99 Q N -0.886 118.931 119.800 0.027 0.000 2.576 99 Q HA 0.726 5.066 4.340 0.000 0.000 0.249 99 Q C 0.758 176.769 176.000 0.018 0.000 1.041 99 Q CA -0.862 54.950 55.803 0.016 0.000 0.928 99 Q CB 0.812 29.554 28.738 0.006 0.000 1.302 99 Q HN 0.716 nan 8.270 nan 0.000 0.504 100 R N -0.595 119.912 120.500 0.011 0.000 2.196 100 R HA 0.266 4.606 4.340 0.000 0.000 0.340 100 R C 0.338 176.642 176.300 0.007 0.000 1.043 100 R CA 0.083 56.189 56.100 0.011 0.000 0.883 100 R CB 0.303 30.608 30.300 0.008 0.000 1.078 100 R HN 0.735 nan 8.270 nan 0.000 0.462 101 T N -0.252 114.308 114.554 0.009 0.000 3.067 101 T HA -0.094 4.256 4.350 0.000 0.000 0.261 101 T C 1.555 176.257 174.700 0.003 0.000 1.110 101 T CA 0.568 62.670 62.100 0.003 0.000 1.113 101 T CB -0.028 68.842 68.868 0.004 0.000 0.917 101 T HN 0.693 nan 8.240 nan 0.000 0.499 102 K N 2.002 122.405 120.400 0.005 0.000 2.074 102 K HA -0.099 4.221 4.320 0.000 0.000 0.209 102 K C 0.329 176.930 176.600 0.002 0.000 1.048 102 K CA 1.614 57.904 56.287 0.004 0.000 0.926 102 K CB -0.194 32.309 32.500 0.005 0.000 0.713 102 K HN 0.670 nan 8.250 nan 0.000 0.444 103 T N -2.182 112.373 114.554 0.002 0.000 2.802 103 T HA 0.314 4.664 4.350 0.000 0.000 0.311 103 T C -1.367 173.333 174.700 0.001 0.000 1.405 103 T CA -0.955 61.146 62.100 0.001 0.000 1.016 103 T CB 1.197 70.066 68.868 0.001 0.000 1.352 103 T HN 0.272 nan 8.240 nan 0.000 0.498 104 N N -0.302 118.398 118.700 0.000 0.000 2.422 104 N HA 0.108 4.848 4.740 0.000 0.000 0.289 104 N C 0.017 175.526 175.510 -0.001 0.000 1.385 104 N CA 0.924 53.974 53.050 0.000 0.000 0.639 104 N CB -1.218 37.269 38.487 0.001 0.000 0.914 104 N HN 1.368 nan 8.380 nan 0.000 0.516 105 A N 1.045 123.863 122.820 -0.003 0.000 2.504 105 A HA 0.179 4.499 4.320 0.000 0.000 0.233 105 A C 1.593 179.173 177.584 -0.005 0.000 1.079 105 A CA -0.319 51.715 52.037 -0.005 0.000 1.080 105 A CB 0.379 19.375 19.000 -0.008 0.000 1.144 105 A HN 0.257 nan 8.150 nan 0.000 0.491 106 R N 0.433 120.931 120.500 -0.004 0.000 2.154 106 R HA -0.141 4.199 4.340 0.000 0.000 0.248 106 R C 1.686 177.984 176.300 -0.003 0.000 1.155 106 R CA 2.171 58.269 56.100 -0.003 0.000 0.979 106 R CB -1.168 29.131 30.300 -0.002 0.000 0.869 106 R HN 0.537 nan 8.270 nan 0.000 0.452 107 T N 0.696 115.249 114.554 -0.002 0.000 2.668 107 T HA -0.117 4.233 4.350 0.000 0.000 0.258 107 T C 1.863 176.562 174.700 -0.002 0.000 1.051 107 T CA 1.447 63.547 62.100 -0.001 0.000 1.155 107 T CB -0.198 68.670 68.868 0.001 0.000 0.864 107 T HN 0.147 nan 8.240 nan 0.000 0.413 108 R N 2.554 123.051 120.500 -0.005 0.000 2.113 108 R HA -0.069 4.271 4.340 0.000 0.000 0.231 108 R C 1.079 177.373 176.300 -0.010 0.000 1.129 108 R CA 1.613 57.708 56.100 -0.009 0.000 0.915 108 R CB -0.439 29.850 30.300 -0.019 0.000 0.837 108 R HN 0.551 nan 8.270 nan 0.000 0.430 109 K N -0.728 119.664 120.400 -0.013 0.000 2.209 109 K HA 0.422 4.742 4.320 0.000 0.000 0.238 109 K C 0.227 176.822 176.600 -0.008 0.000 1.028 109 K CA -0.354 55.926 56.287 -0.012 0.000 0.935 109 K CB 0.457 32.948 32.500 -0.016 0.000 1.162 109 K HN 0.206 nan 8.250 nan 0.000 0.485 110 G N 0.864 109.660 108.800 -0.008 0.000 2.647 110 G HA2 0.076 4.036 3.960 0.000 0.000 0.234 110 G HA3 0.076 4.036 3.960 0.000 0.000 0.234 110 G C -1.469 173.427 174.900 -0.006 0.000 1.252 110 G CA -1.111 43.985 45.100 -0.006 0.000 0.846 110 G HN 0.613 nan 8.290 nan 0.000 0.589 111 P HA -0.018 nan 4.420 nan 0.000 0.196 111 P C 0.074 177.372 177.300 -0.004 0.000 1.105 111 P CA 0.716 63.814 63.100 -0.004 0.000 0.866 111 P CB 0.315 32.013 31.700 -0.003 0.000 0.706 112 R N 0.650 121.148 120.500 -0.003 0.000 2.295 112 R HA 0.500 4.840 4.340 0.000 0.000 0.324 112 R C 0.293 176.591 176.300 -0.003 0.000 0.968 112 R CA -0.408 55.690 56.100 -0.003 0.000 0.837 112 R CB 1.489 31.787 30.300 -0.003 0.000 1.133 112 R HN 0.273 nan 8.270 nan 0.000 0.450 113 K N 0.000 120.398 120.400 -0.004 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 113 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543