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 3huz_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 E N 0.783 121.084 120.200 0.168 0.000 2.419 2 E HA 0.714 5.064 4.350 0.000 0.000 0.285 2 E C -2.080 174.689 176.600 0.281 0.000 1.079 2 E CA -1.027 55.488 56.400 0.192 0.000 0.864 2 E CB 0.707 30.489 29.700 0.137 0.000 1.216 2 E HN 1.029 nan 8.360 nan 0.000 0.428 3 A N 2.009 124.937 122.820 0.180 0.000 2.401 3 A HA 0.680 5.000 4.320 0.000 0.000 0.310 3 A C -0.874 176.744 177.584 0.057 0.000 1.075 3 A CA -0.880 51.228 52.037 0.120 0.000 0.746 3 A CB 1.563 20.470 19.000 -0.155 0.000 1.277 3 A HN 0.439 nan 8.150 nan 0.000 0.425 4 K N 0.771 121.205 120.400 0.056 0.000 2.110 4 K HA 0.590 4.910 4.320 0.000 0.000 0.263 4 K C 0.869 177.458 176.600 -0.019 0.000 0.975 4 K CA 0.066 56.366 56.287 0.022 0.000 0.895 4 K CB 2.030 34.559 32.500 0.048 0.000 1.060 4 K HN 0.732 nan 8.250 nan 0.000 0.448 5 A N 3.057 125.849 122.820 -0.047 0.000 1.878 5 A HA 0.178 4.498 4.320 0.000 0.000 0.215 5 A C 0.367 177.918 177.584 -0.055 0.000 1.310 5 A CA 0.431 52.433 52.037 -0.057 0.000 0.612 5 A CB -0.430 18.526 19.000 -0.074 0.000 0.989 5 A HN 0.852 nan 8.150 nan 0.000 0.472 6 I N -1.211 119.316 120.570 -0.072 0.000 8.182 6 I HA -0.182 3.988 4.170 0.000 0.000 0.126 6 I C -0.076 176.005 176.117 -0.059 0.000 1.835 6 I CA 0.234 61.495 61.300 -0.065 0.000 2.072 6 I CB -1.022 36.946 38.000 -0.053 0.000 3.753 6 I HN 0.553 nan 8.210 nan 0.000 0.180 7 A N 8.022 130.820 122.820 -0.037 0.000 2.303 7 A HA 0.882 5.202 4.320 0.000 0.000 0.320 7 A C -0.092 177.499 177.584 0.012 0.000 1.192 7 A CA -0.679 51.354 52.037 -0.007 0.000 0.821 7 A CB 1.116 20.134 19.000 0.031 0.000 1.188 7 A HN 0.510 nan 8.150 nan 0.000 0.492 8 R N 1.310 121.794 120.500 -0.028 0.000 2.664 8 R HA 0.407 4.747 4.340 0.000 0.000 0.286 8 R C -0.615 175.824 176.300 0.231 0.000 0.967 8 R CA -0.691 55.409 56.100 0.000 0.000 0.933 8 R CB 0.572 30.638 30.300 -0.391 0.000 1.146 8 R HN 0.869 nan 8.270 nan 0.000 0.468 9 Y N -0.817 119.631 120.300 0.247 0.000 3.491 9 Y HA -0.235 4.315 4.550 0.000 0.000 0.215 9 Y C 0.180 176.064 175.900 -0.025 0.000 1.219 9 Y CA -0.439 57.723 58.100 0.103 0.000 1.485 9 Y CB -1.469 37.032 38.460 0.068 0.000 1.450 9 Y HN 0.179 nan 8.280 nan 0.000 0.603 10 V N 1.890 121.843 119.914 0.065 0.000 2.326 10 V HA 0.046 4.166 4.120 0.000 0.000 0.249 10 V C 1.225 177.156 176.094 -0.270 0.000 1.114 10 V CA -0.409 61.762 62.300 -0.215 0.000 1.028 10 V CB 0.729 32.339 31.823 -0.356 0.000 1.170 10 V HN 0.241 nan 8.190 nan 0.000 0.494 11 R N 4.762 125.136 120.500 -0.209 0.000 3.844 11 R HA 0.077 4.417 4.340 0.000 0.000 0.267 11 R C -0.560 175.635 176.300 -0.174 0.000 0.940 11 R CA 0.590 56.597 56.100 -0.155 0.000 0.946 11 R CB -0.759 29.485 30.300 -0.092 0.000 0.995 11 R HN 0.766 nan 8.270 nan 0.000 0.395 12 I N 0.420 120.899 120.570 -0.151 0.000 2.739 12 I HA -0.009 4.161 4.170 0.000 0.000 0.288 12 I C -0.788 175.289 176.117 -0.067 0.000 1.582 12 I CA -0.362 60.882 61.300 -0.093 0.000 1.035 12 I CB 2.145 40.082 38.000 -0.105 0.000 1.432 12 I HN 0.296 nan 8.210 nan 0.000 0.444 13 S N 7.304 122.984 115.700 -0.034 0.000 2.537 13 S HA 0.270 4.740 4.470 0.000 0.000 0.286 13 S C -1.881 172.707 174.600 -0.020 0.000 1.299 13 S CA -0.515 57.667 58.200 -0.030 0.000 1.067 13 S CB 1.112 64.303 63.200 -0.015 0.000 0.864 13 S HN 0.495 nan 8.310 nan 0.000 0.494 14 P HA -0.093 nan 4.420 nan 0.000 0.211 14 P C 1.535 178.837 177.300 0.003 0.000 1.179 14 P CA 1.288 64.380 63.100 -0.013 0.000 0.910 14 P CB 0.029 31.716 31.700 -0.022 0.000 0.785 15 R N -0.051 120.450 120.500 0.001 0.000 2.196 15 R HA -0.242 4.098 4.340 0.000 0.000 0.259 15 R C 2.154 178.462 176.300 0.014 0.000 1.154 15 R CA 1.941 58.045 56.100 0.007 0.000 0.976 15 R CB -0.597 29.705 30.300 0.003 0.000 0.888 15 R HN 0.289 nan 8.270 nan 0.000 0.453 16 K N 0.044 120.453 120.400 0.016 0.000 2.217 16 K HA -0.072 4.248 4.320 0.000 0.000 0.202 16 K C 2.022 178.645 176.600 0.040 0.000 1.051 16 K CA 1.433 57.736 56.287 0.027 0.000 0.952 16 K CB 0.186 32.703 32.500 0.029 0.000 0.736 16 K HN 0.228 nan 8.250 nan 0.000 0.453 17 V N -2.321 117.617 119.914 0.040 0.000 3.307 17 V HA 0.051 4.171 4.120 0.000 0.000 0.253 17 V C 1.793 177.911 176.094 0.039 0.000 1.149 17 V CA 0.393 62.725 62.300 0.054 0.000 1.112 17 V CB -0.295 31.564 31.823 0.060 0.000 0.777 17 V HN 0.083 nan 8.190 nan 0.000 0.464 18 R N 0.450 120.968 120.500 0.030 0.000 2.105 18 R HA -0.070 4.270 4.340 0.000 0.000 0.239 18 R C 2.125 178.440 176.300 0.026 0.000 1.135 18 R CA 1.801 57.917 56.100 0.027 0.000 0.967 18 R CB -0.436 29.879 30.300 0.025 0.000 0.861 18 R HN 0.419 nan 8.270 nan 0.000 0.442 19 L N -0.250 120.989 121.223 0.027 0.000 2.072 19 L HA -0.067 4.273 4.340 0.000 0.000 0.205 19 L C 2.394 179.280 176.870 0.026 0.000 1.079 19 L CA 1.202 56.057 54.840 0.025 0.000 0.752 19 L CB -1.478 40.596 42.059 0.025 0.000 0.906 19 L HN -0.032 nan 8.230 nan 0.000 0.436 20 V N -0.181 119.752 119.914 0.033 0.000 2.233 20 V HA -0.276 3.844 4.120 0.000 0.000 0.247 20 V C 2.742 178.850 176.094 0.023 0.000 1.050 20 V CA 1.563 63.883 62.300 0.034 0.000 1.010 20 V CB -0.311 31.542 31.823 0.049 0.000 0.637 20 V HN 0.168 nan 8.190 nan 0.000 0.444 21 V N 0.311 120.237 119.914 0.021 0.000 2.252 21 V HA -0.322 3.798 4.120 0.000 0.000 0.249 21 V C 2.133 178.229 176.094 0.003 0.000 1.056 21 V CA 2.415 64.719 62.300 0.006 0.000 1.022 21 V CB -0.805 31.017 31.823 -0.001 0.000 0.641 21 V HN 0.613 nan 8.190 nan 0.000 0.445 22 D N -0.461 119.945 120.400 0.011 0.000 2.417 22 D HA -0.122 4.518 4.640 0.000 0.000 0.225 22 D C 1.300 177.605 176.300 0.008 0.000 0.983 22 D CA 0.764 54.770 54.000 0.010 0.000 0.949 22 D CB -0.151 40.658 40.800 0.016 0.000 0.879 22 D HN 0.298 nan 8.370 nan 0.000 0.520 23 L N 0.183 121.411 121.223 0.009 0.000 2.653 23 L HA 0.196 4.536 4.340 0.000 0.000 0.231 23 L C 1.228 178.101 176.870 0.005 0.000 1.153 23 L CA 0.295 55.142 54.840 0.010 0.000 0.933 23 L CB 0.045 42.114 42.059 0.016 0.000 1.175 23 L HN 0.085 nan 8.230 nan 0.000 0.473 24 I N -4.659 115.909 120.570 -0.003 0.000 4.051 24 I HA 0.293 4.463 4.170 0.000 0.000 0.333 24 I C 0.380 176.482 176.117 -0.025 0.000 1.399 24 I CA -0.546 60.748 61.300 -0.010 0.000 1.087 24 I CB 0.045 38.036 38.000 -0.015 0.000 1.625 24 I HN -0.094 nan 8.210 nan 0.000 0.617 25 R N 2.437 122.924 120.500 -0.023 0.000 2.248 25 R HA 0.493 4.833 4.340 0.000 0.000 0.337 25 R C 0.901 177.172 176.300 -0.048 0.000 1.085 25 R CA 1.043 57.120 56.100 -0.039 0.000 0.934 25 R CB 0.375 30.662 30.300 -0.021 0.000 1.034 25 R HN 0.603 nan 8.270 nan 0.000 0.465 26 G N 3.171 111.914 108.800 -0.094 0.000 2.164 26 G HA2 -0.237 3.723 3.960 0.000 0.000 0.212 26 G HA3 -0.237 3.723 3.960 0.000 0.000 0.212 26 G C -0.471 174.421 174.900 -0.014 0.000 1.031 26 G CA -0.188 44.854 45.100 -0.097 0.000 0.730 26 G HN 0.544 nan 8.290 nan 0.000 0.501 27 K N 0.282 120.678 120.400 -0.007 0.000 2.385 27 K HA 0.635 4.955 4.320 0.000 0.000 0.248 27 K C 0.653 177.305 176.600 0.087 0.000 0.955 27 K CA -0.255 56.061 56.287 0.048 0.000 0.816 27 K CB 1.602 34.117 32.500 0.024 0.000 1.250 27 K HN 0.382 nan 8.250 nan 0.000 0.434 28 S N 1.576 117.340 115.700 0.106 0.000 2.552 28 S HA -0.065 4.405 4.470 0.000 0.000 0.289 28 S C 1.219 175.862 174.600 0.073 0.000 1.304 28 S CA -0.512 57.756 58.200 0.113 0.000 1.063 28 S CB 0.427 63.673 63.200 0.076 0.000 0.848 28 S HN 0.669 nan 8.310 nan 0.000 0.499 29 L N 1.436 122.708 121.223 0.080 0.000 2.137 29 L HA -0.175 4.165 4.340 0.000 0.000 0.213 29 L C 2.174 179.053 176.870 0.015 0.000 1.085 29 L CA 2.260 57.125 54.840 0.042 0.000 0.760 29 L CB -0.917 41.167 42.059 0.042 0.000 0.893 29 L HN 0.975 nan 8.230 nan 0.000 0.434 30 E N -0.842 119.369 120.200 0.018 0.000 2.033 30 E HA -0.252 4.098 4.350 0.000 0.000 0.189 30 E C 2.064 178.664 176.600 -0.001 0.000 0.979 30 E CA 0.841 57.242 56.400 0.003 0.000 0.802 30 E CB -0.078 29.627 29.700 0.007 0.000 0.763 30 E HN 0.580 nan 8.360 nan 0.000 0.449 31 E N 0.810 121.018 120.200 0.013 0.000 2.086 31 E HA -0.228 4.122 4.350 0.000 0.000 0.200 31 E C 1.764 178.365 176.600 0.002 0.000 1.012 31 E CA 1.825 58.232 56.400 0.013 0.000 0.812 31 E CB -0.411 29.304 29.700 0.025 0.000 0.743 31 E HN 0.349 nan 8.360 nan 0.000 0.453 32 A N 0.284 123.104 122.820 0.000 0.000 1.940 32 A HA -0.212 4.108 4.320 0.000 0.000 0.219 32 A C 2.210 179.775 177.584 -0.032 0.000 1.176 32 A CA 1.812 53.842 52.037 -0.012 0.000 0.631 32 A CB -0.541 18.451 19.000 -0.013 0.000 0.814 32 A HN 0.217 nan 8.150 nan 0.000 0.446 33 R N -0.427 120.049 120.500 -0.039 0.000 2.152 33 R HA -0.111 4.229 4.340 0.000 0.000 0.232 33 R C 1.881 178.125 176.300 -0.094 0.000 1.117 33 R CA 1.769 57.828 56.100 -0.067 0.000 0.981 33 R CB -0.302 29.962 30.300 -0.062 0.000 0.870 33 R HN 0.766 nan 8.270 nan 0.000 0.451 34 N N -0.101 118.559 118.700 -0.066 0.000 2.258 34 N HA 0.026 4.766 4.740 0.000 0.000 0.183 34 N C 0.992 176.477 175.510 -0.042 0.000 1.029 34 N CA 0.485 53.492 53.050 -0.072 0.000 0.857 34 N CB 0.130 38.611 38.487 -0.010 0.000 1.008 34 N HN 0.036 nan 8.380 nan 0.000 0.433 35 I N 1.615 122.181 120.570 -0.008 0.000 3.441 35 I HA -0.110 4.060 4.170 0.000 0.000 0.316 35 I C 0.674 176.790 176.117 -0.001 0.000 1.214 35 I CA 0.788 62.096 61.300 0.012 0.000 1.226 35 I CB -0.290 37.719 38.000 0.015 0.000 0.993 35 I HN 0.280 nan 8.210 nan 0.000 0.563 36 L N -1.496 119.706 121.223 -0.034 0.000 3.122 36 L HA 0.105 4.445 4.340 0.000 0.000 0.296 36 L C 2.163 178.982 176.870 -0.085 0.000 1.040 36 L CA -0.074 54.742 54.840 -0.040 0.000 1.164 36 L CB -0.208 41.819 42.059 -0.053 0.000 1.990 36 L HN -0.001 nan 8.230 nan 0.000 0.579 37 R N 1.009 121.403 120.500 -0.176 0.000 2.096 37 R HA -0.164 4.176 4.340 0.000 0.000 0.240 37 R C 0.490 176.536 176.300 -0.424 0.000 1.139 37 R CA 2.049 57.919 56.100 -0.384 0.000 0.952 37 R CB -0.143 29.810 30.300 -0.578 0.000 0.854 37 R HN 0.278 nan 8.270 nan 0.000 0.436 38 Y N -0.316 119.985 120.300 0.001 0.000 2.669 38 Y HA 0.378 4.928 4.550 0.000 0.000 0.302 38 Y C -0.710 175.194 175.900 0.007 0.000 1.000 38 Y CA -0.718 57.384 58.100 0.004 0.000 1.222 38 Y CB 0.527 38.989 38.460 0.003 0.000 1.209 38 Y HN -0.137 nan 8.280 nan 0.000 0.571 39 T N 0.659 115.284 114.554 0.118 0.000 2.758 39 T HA 0.121 4.471 4.350 0.000 0.000 0.285 39 T C -0.126 174.619 174.700 0.074 0.000 0.981 39 T CA -0.714 61.435 62.100 0.083 0.000 0.965 39 T CB 0.602 69.501 68.868 0.053 0.000 0.927 39 T HN 0.123 nan 8.240 nan 0.000 0.448 40 N N 4.412 123.152 118.700 0.067 0.000 2.448 40 N HA 0.176 4.916 4.740 0.000 0.000 0.250 40 N C -0.880 174.658 175.510 0.046 0.000 1.136 40 N CA -0.074 53.009 53.050 0.055 0.000 0.953 40 N CB -0.083 38.432 38.487 0.046 0.000 1.251 40 N HN 0.374 nan 8.380 nan 0.000 0.502 41 K N 2.181 122.610 120.400 0.049 0.000 2.583 41 K HA 0.066 4.386 4.320 0.000 0.000 0.260 41 K C 0.237 176.875 176.600 0.063 0.000 0.931 41 K CA -0.537 55.781 56.287 0.053 0.000 0.849 41 K CB 1.120 33.653 32.500 0.056 0.000 1.347 41 K HN 0.429 nan 8.250 nan 0.000 0.425 42 R N 0.989 121.529 120.500 0.068 0.000 2.293 42 R HA -0.071 4.269 4.340 0.000 0.000 0.219 42 R C 1.434 177.828 176.300 0.156 0.000 1.091 42 R CA 2.130 58.277 56.100 0.080 0.000 1.004 42 R CB -0.215 30.140 30.300 0.092 0.000 0.865 42 R HN 0.801 nan 8.270 nan 0.000 0.469 43 G N -0.073 108.819 108.800 0.153 0.000 2.394 43 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 43 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 43 G C 1.513 176.510 174.900 0.162 0.000 1.165 43 G CA 0.539 45.753 45.100 0.190 0.000 0.784 43 G HN 0.424 nan 8.290 nan 0.000 0.535 44 A N 0.547 123.426 122.820 0.099 0.000 1.909 44 A HA -0.255 4.065 4.320 0.000 0.000 0.221 44 A C 2.098 179.712 177.584 0.050 0.000 1.223 44 A CA 2.140 54.212 52.037 0.059 0.000 0.658 44 A CB -1.092 17.933 19.000 0.041 0.000 0.831 44 A HN 0.550 nan 8.150 nan 0.000 0.462 45 Y N -0.641 119.599 120.300 -0.100 0.000 1.974 45 Y HA -0.313 4.237 4.550 0.000 0.000 0.255 45 Y C 2.141 177.937 175.900 -0.173 0.000 1.125 45 Y CA 2.608 60.574 58.100 -0.222 0.000 1.085 45 Y CB -0.851 37.327 38.460 -0.470 0.000 0.957 45 Y HN 0.285 nan 8.280 nan 0.000 0.484 46 F N -0.281 119.873 119.950 0.340 0.000 2.087 46 F HA -0.296 4.231 4.527 0.000 0.000 0.299 46 F C 2.433 178.235 175.800 0.003 0.000 1.100 46 F CA 1.852 59.958 58.000 0.177 0.000 1.226 46 F CB -1.417 37.708 39.000 0.208 0.000 0.983 46 F HN -0.032 nan 8.300 nan 0.000 0.479 47 V N -0.426 119.603 119.914 0.192 0.000 2.759 47 V HA -0.239 3.881 4.120 0.000 0.000 0.256 47 V C 2.353 178.442 176.094 -0.009 0.000 1.080 47 V CA 1.494 63.839 62.300 0.074 0.000 1.101 47 V CB -1.335 30.525 31.823 0.062 0.000 0.698 47 V HN 0.386 nan 8.190 nan 0.000 0.477 48 A N -0.216 122.566 122.820 -0.062 0.000 1.878 48 A HA -0.109 4.211 4.320 0.000 0.000 0.213 48 A C 2.306 179.795 177.584 -0.159 0.000 1.192 48 A CA 1.412 53.380 52.037 -0.115 0.000 0.619 48 A CB -0.430 18.481 19.000 -0.148 0.000 0.837 48 A HN 0.413 nan 8.150 nan 0.000 0.446 49 K N -0.295 119.947 120.400 -0.263 0.000 2.127 49 K HA -0.165 4.155 4.320 0.000 0.000 0.208 49 K C 1.745 178.267 176.600 -0.130 0.000 1.047 49 K CA 1.877 57.998 56.287 -0.277 0.000 0.927 49 K CB -0.243 32.003 32.500 -0.423 0.000 0.716 49 K HN 0.253 nan 8.250 nan 0.000 0.450 50 V N 1.461 121.331 119.914 -0.073 0.000 2.725 50 V HA -0.107 4.013 4.120 0.000 0.000 0.247 50 V C 1.937 177.997 176.094 -0.058 0.000 1.058 50 V CA 0.765 63.037 62.300 -0.047 0.000 1.080 50 V CB -0.088 31.724 31.823 -0.018 0.000 0.713 50 V HN 0.439 nan 8.190 nan 0.000 0.465 51 L N 0.332 121.518 121.223 -0.061 0.000 2.353 51 L HA -0.115 4.225 4.340 0.000 0.000 0.220 51 L C 2.042 178.877 176.870 -0.058 0.000 1.133 51 L CA 2.350 57.155 54.840 -0.057 0.000 0.798 51 L CB -0.702 41.325 42.059 -0.054 0.000 0.922 51 L HN 0.455 nan 8.230 nan 0.000 0.445 52 E N 0.169 120.326 120.200 -0.071 0.000 2.024 52 E HA -0.164 4.186 4.350 0.000 0.000 0.190 52 E C 2.237 178.800 176.600 -0.062 0.000 0.974 52 E CA 1.510 57.868 56.400 -0.070 0.000 0.810 52 E CB -0.313 29.334 29.700 -0.088 0.000 0.775 52 E HN 0.381 nan 8.360 nan 0.000 0.453 53 S N -0.437 115.225 115.700 -0.064 0.000 2.528 53 S HA -0.094 4.376 4.470 0.000 0.000 0.244 53 S C 1.602 176.166 174.600 -0.061 0.000 0.982 53 S CA 1.079 59.245 58.200 -0.058 0.000 0.953 53 S CB -0.449 62.721 63.200 -0.051 0.000 0.754 53 S HN 0.391 nan 8.310 nan 0.000 0.529 54 A N 1.843 124.627 122.820 -0.059 0.000 1.824 54 A HA 0.420 4.740 4.320 0.000 0.000 0.215 54 A C 2.567 180.111 177.584 -0.065 0.000 1.244 54 A CA 1.322 53.324 52.037 -0.059 0.000 0.604 54 A CB -1.758 17.213 19.000 -0.049 0.000 0.900 54 A HN 0.882 nan 8.150 nan 0.000 0.455 55 A N -0.146 122.646 122.820 -0.048 0.000 1.915 55 A HA -0.068 4.252 4.320 0.000 0.000 0.220 55 A C 2.538 180.087 177.584 -0.059 0.000 1.198 55 A CA 3.233 55.246 52.037 -0.040 0.000 0.647 55 A CB -1.424 17.561 19.000 -0.025 0.000 0.825 55 A HN 1.432 nan 8.150 nan 0.000 0.456 56 A N -0.156 122.629 122.820 -0.059 0.000 1.896 56 A HA -0.345 3.975 4.320 0.000 0.000 0.220 56 A C 1.944 179.480 177.584 -0.081 0.000 1.206 56 A CA 2.264 54.265 52.037 -0.060 0.000 0.647 56 A CB -1.138 17.829 19.000 -0.055 0.000 0.828 56 A HN 0.786 nan 8.150 nan 0.000 0.455 57 N N -0.338 118.297 118.700 -0.109 0.000 2.022 57 N HA -0.045 4.695 4.740 0.000 0.000 0.194 57 N C 2.052 177.406 175.510 -0.260 0.000 1.057 57 N CA 1.126 54.075 53.050 -0.168 0.000 0.849 57 N CB -0.349 38.029 38.487 -0.182 0.000 1.044 57 N HN 0.477 nan 8.380 nan 0.000 0.424 58 A N 0.594 123.238 122.820 -0.293 0.000 2.054 58 A HA -0.155 4.165 4.320 0.000 0.000 0.223 58 A C 1.867 179.373 177.584 -0.129 0.000 1.169 58 A CA 1.398 53.258 52.037 -0.294 0.000 0.655 58 A CB -0.546 18.388 19.000 -0.111 0.000 0.812 58 A HN 0.259 nan 8.150 nan 0.000 0.462 59 V N -0.348 119.513 119.914 -0.087 0.000 3.099 59 V HA 0.178 4.298 4.120 0.000 0.000 0.356 59 V C 0.727 176.801 176.094 -0.033 0.000 1.364 59 V CA 0.560 62.837 62.300 -0.038 0.000 1.229 59 V CB -1.113 30.694 31.823 -0.026 0.000 1.227 59 V HN 0.670 nan 8.190 nan 0.000 0.493 60 N N -0.823 117.849 118.700 -0.047 0.000 2.575 60 N HA 0.080 4.820 4.740 0.000 0.000 0.258 60 N C 1.087 176.596 175.510 -0.003 0.000 1.019 60 N CA 0.519 53.554 53.050 -0.025 0.000 0.909 60 N CB 0.376 38.842 38.487 -0.036 0.000 1.728 60 N HN 0.392 nan 8.380 nan 0.000 0.604 61 N N 0.508 119.190 118.700 -0.030 0.000 2.290 61 N HA -0.002 4.738 4.740 0.000 0.000 0.179 61 N C 0.313 175.996 175.510 0.288 0.000 1.016 61 N CA 0.811 53.907 53.050 0.076 0.000 0.871 61 N CB 0.132 38.620 38.487 0.002 0.000 0.987 61 N HN 0.335 nan 8.380 nan 0.000 0.431 62 H N 0.527 119.598 119.070 0.003 0.000 2.581 62 H HA 0.057 4.613 4.556 0.000 0.000 0.275 62 H C -0.735 174.595 175.328 0.003 0.000 1.126 62 H CA -0.620 55.431 56.048 0.005 0.000 1.097 62 H CB 0.122 29.890 29.762 0.010 0.000 1.626 62 H HN 0.221 nan 8.280 nan 0.000 0.565 63 D N 1.459 121.915 120.400 0.094 0.000 3.126 63 D HA -0.258 4.382 4.640 0.000 0.000 0.197 63 D C 0.359 176.686 176.300 0.045 0.000 1.254 63 D CA 0.658 54.686 54.000 0.046 0.000 0.785 63 D CB -0.612 40.209 40.800 0.034 0.000 0.861 63 D HN 0.548 nan 8.370 nan 0.000 0.392 64 M N 0.942 120.564 119.600 0.036 0.000 2.367 64 M HA 0.199 4.679 4.480 0.000 0.000 0.256 64 M C 0.856 177.161 176.300 0.009 0.000 1.091 64 M CA -0.359 54.960 55.300 0.032 0.000 1.049 64 M CB 0.636 33.266 32.600 0.051 0.000 1.406 64 M HN 0.418 nan 8.290 nan 0.000 0.498 65 L N 1.789 123.013 121.223 0.001 0.000 2.431 65 L HA -0.230 4.110 4.340 0.000 0.000 0.621 65 L C 0.644 177.511 176.870 -0.006 0.000 1.001 65 L CA -0.379 54.457 54.840 -0.007 0.000 1.325 65 L CB 0.052 42.101 42.059 -0.015 0.000 1.972 65 L HN 0.425 nan 8.230 nan 0.000 0.953 66 E N 2.724 122.920 120.200 -0.006 0.000 2.041 66 E HA -0.286 4.064 4.350 0.000 0.000 0.227 66 E C 0.802 177.403 176.600 0.002 0.000 1.039 66 E CA 2.162 58.561 56.400 -0.002 0.000 0.904 66 E CB -0.122 29.574 29.700 -0.006 0.000 0.808 66 E HN 0.786 nan 8.360 nan 0.000 0.510 67 D N -0.054 120.345 120.400 -0.002 0.000 2.434 67 D HA -0.202 4.438 4.640 0.000 0.000 0.215 67 D C 1.548 177.847 176.300 -0.001 0.000 0.981 67 D CA 0.870 54.870 54.000 0.000 0.000 0.995 67 D CB -0.066 40.731 40.800 -0.004 0.000 0.854 67 D HN 0.175 nan 8.370 nan 0.000 0.490 68 R N -0.565 119.929 120.500 -0.009 0.000 2.225 68 R HA 0.184 4.524 4.340 0.000 0.000 0.194 68 R C 1.169 177.450 176.300 -0.032 0.000 0.949 68 R CA -0.196 55.887 56.100 -0.028 0.000 1.088 68 R CB 0.073 30.339 30.300 -0.057 0.000 1.106 68 R HN 0.169 nan 8.270 nan 0.000 0.566 69 L N 2.138 123.371 121.223 0.016 0.000 2.557 69 L HA -0.142 4.198 4.340 0.000 0.000 0.308 69 L C 0.390 177.387 176.870 0.212 0.000 1.283 69 L CA 1.036 55.936 54.840 0.100 0.000 0.847 69 L CB -0.309 41.802 42.059 0.086 0.000 1.088 69 L HN 0.273 nan 8.230 nan 0.000 0.537 70 Y N -2.259 118.052 120.300 0.019 0.000 2.779 70 Y HA 0.459 5.009 4.550 0.000 0.000 0.340 70 Y C -1.010 174.897 175.900 0.013 0.000 1.252 70 Y CA -1.661 56.448 58.100 0.016 0.000 1.072 70 Y CB 1.335 39.808 38.460 0.022 0.000 1.343 70 Y HN -0.013 nan 8.280 nan 0.000 0.450 71 V N 3.633 123.455 119.914 -0.153 0.000 2.276 71 V HA 0.054 4.174 4.120 0.000 0.000 0.249 71 V C 1.098 176.898 176.094 -0.491 0.000 1.160 71 V CA 0.081 62.233 62.300 -0.246 0.000 1.042 71 V CB 0.081 31.827 31.823 -0.127 0.000 1.224 71 V HN 0.775 nan 8.190 nan 0.000 0.496 72 K N 4.426 124.504 120.400 -0.536 0.000 2.015 72 K HA -0.073 4.247 4.320 0.000 0.000 0.216 72 K C 0.625 177.086 176.600 -0.230 0.000 1.052 72 K CA 1.939 57.949 56.287 -0.463 0.000 0.937 72 K CB 0.005 32.407 32.500 -0.164 0.000 0.719 72 K HN 0.788 nan 8.250 nan 0.000 0.446 73 A N -2.196 120.555 122.820 -0.114 0.000 2.599 73 A HA 0.723 5.043 4.320 0.000 0.000 0.294 73 A C -1.777 175.799 177.584 -0.014 0.000 1.055 73 A CA -0.385 51.638 52.037 -0.023 0.000 0.683 73 A CB 1.348 20.384 19.000 0.060 0.000 1.278 73 A HN 0.439 nan 8.150 nan 0.000 0.412 74 A N 1.103 123.918 122.820 -0.007 0.000 2.604 74 A HA 0.641 4.961 4.320 0.000 0.000 0.285 74 A C -0.957 176.566 177.584 -0.101 0.000 1.095 74 A CA -0.412 51.542 52.037 -0.138 0.000 0.842 74 A CB -0.090 18.834 19.000 -0.126 0.000 1.385 74 A HN 1.879 nan 8.150 nan 0.000 0.404 75 Y N 0.418 120.720 120.300 0.004 0.000 2.453 75 Y HA 0.802 5.352 4.550 0.000 0.000 0.326 75 Y C 0.019 175.934 175.900 0.025 0.000 1.186 75 Y CA -1.787 56.320 58.100 0.011 0.000 1.200 75 Y CB 1.145 39.612 38.460 0.012 0.000 1.247 75 Y HN 0.599 nan 8.280 nan 0.000 0.482 76 V N 2.497 122.477 119.914 0.109 0.000 2.680 76 V HA 0.593 4.713 4.120 0.000 0.000 0.309 76 V C -1.571 174.608 176.094 0.142 0.000 1.052 76 V CA -0.444 61.896 62.300 0.067 0.000 0.908 76 V CB 1.685 33.528 31.823 0.033 0.000 1.001 76 V HN 0.964 nan 8.190 nan 0.000 0.431 77 D N 3.558 124.041 120.400 0.138 0.000 2.671 77 D HA 0.302 4.942 4.640 0.000 0.000 0.232 77 D C -0.915 175.378 176.300 -0.012 0.000 1.114 77 D CA -0.313 53.754 54.000 0.112 0.000 0.858 77 D CB 2.293 43.213 40.800 0.200 0.000 1.544 77 D HN 0.813 nan 8.370 nan 0.000 0.471 78 E N 0.713 120.877 120.200 -0.060 0.000 2.166 78 E HA 0.431 4.781 4.350 0.000 0.000 0.279 78 E C 0.250 176.671 176.600 -0.299 0.000 1.095 78 E CA -0.484 55.824 56.400 -0.154 0.000 0.888 78 E CB 0.390 30.035 29.700 -0.093 0.000 1.041 78 E HN 0.471 nan 8.360 nan 0.000 0.414 79 G N 4.900 113.363 108.800 -0.560 0.000 2.616 79 G HA2 0.235 4.195 3.960 0.000 0.000 0.268 79 G HA3 0.235 4.195 3.960 0.000 0.000 0.268 79 G C -2.227 172.472 174.900 -0.335 0.000 1.213 79 G CA -1.238 43.439 45.100 -0.705 0.000 0.926 79 G HN 0.590 nan 8.290 nan 0.000 0.523 80 P HA 0.248 nan 4.420 nan 0.000 0.268 80 P C -0.233 176.942 177.300 -0.208 0.000 1.204 80 P CA 0.099 63.078 63.100 -0.202 0.000 0.768 80 P CB 0.983 32.574 31.700 -0.183 0.000 0.842 81 A N 4.335 127.071 122.820 -0.141 0.000 2.302 81 A HA 0.523 4.843 4.320 0.000 0.000 0.285 81 A C 0.139 177.663 177.584 -0.100 0.000 1.105 81 A CA -0.818 51.149 52.037 -0.118 0.000 0.816 81 A CB 0.168 19.116 19.000 -0.087 0.000 1.067 81 A HN 0.548 nan 8.150 nan 0.000 0.489 82 L N 2.079 123.250 121.223 -0.087 0.000 2.259 82 L HA 0.298 4.638 4.340 0.000 0.000 0.288 82 L C 0.079 176.919 176.870 -0.049 0.000 1.051 82 L CA -0.265 54.534 54.840 -0.068 0.000 0.824 82 L CB 0.693 42.713 42.059 -0.064 0.000 1.206 82 L HN 0.621 nan 8.230 nan 0.000 0.429 83 K N 4.395 124.770 120.400 -0.042 0.000 2.349 83 K HA 0.365 4.685 4.320 0.000 0.000 0.288 83 K C -0.365 176.219 176.600 -0.026 0.000 1.058 83 K CA -0.589 55.679 56.287 -0.032 0.000 0.953 83 K CB 0.710 33.193 32.500 -0.028 0.000 0.997 83 K HN 0.369 nan 8.250 nan 0.000 0.477 84 R N 1.215 121.701 120.500 -0.023 0.000 2.892 84 R HA 0.453 4.793 4.340 0.000 0.000 0.265 84 R C -0.451 175.840 176.300 -0.015 0.000 1.025 84 R CA -1.194 54.895 56.100 -0.018 0.000 0.982 84 R CB 1.059 31.349 30.300 -0.017 0.000 1.185 84 R HN 0.248 nan 8.270 nan 0.000 0.484 85 V N 1.873 121.780 119.914 -0.012 0.000 2.644 85 V HA 0.365 4.485 4.120 0.000 0.000 0.295 85 V C -0.463 175.626 176.094 -0.009 0.000 1.053 85 V CA -0.637 61.657 62.300 -0.010 0.000 0.987 85 V CB 1.532 33.350 31.823 -0.008 0.000 1.006 85 V HN 0.482 nan 8.190 nan 0.000 0.472 86 L N 8.073 129.291 121.223 -0.008 0.000 2.490 86 L HA 0.556 4.896 4.340 0.000 0.000 0.256 86 L C -2.526 174.340 176.870 -0.006 0.000 1.089 86 L CA -1.772 53.064 54.840 -0.007 0.000 0.916 86 L CB 1.815 43.869 42.059 -0.008 0.000 1.188 86 L HN 0.403 nan 8.230 nan 0.000 0.476 87 P HA 0.171 nan 4.420 nan 0.000 0.267 87 P C -0.767 176.531 177.300 -0.004 0.000 1.205 87 P CA 0.022 63.119 63.100 -0.005 0.000 0.765 87 P CB 0.880 32.578 31.700 -0.004 0.000 0.828 88 R N 1.982 122.480 120.500 -0.004 0.000 2.893 88 R HA 0.673 5.013 4.340 0.000 0.000 0.245 88 R C 0.199 176.498 176.300 -0.003 0.000 1.192 88 R CA -1.209 54.889 56.100 -0.004 0.000 1.077 88 R CB 0.413 30.710 30.300 -0.004 0.000 1.253 88 R HN 0.513 nan 8.270 nan 0.000 0.505 89 A N 1.074 123.893 122.820 -0.003 0.000 2.507 89 A HA 0.125 4.445 4.320 0.000 0.000 0.235 89 A C 0.324 177.906 177.584 -0.002 0.000 1.070 89 A CA 0.149 52.184 52.037 -0.002 0.000 0.768 89 A CB 0.039 19.038 19.000 -0.002 0.000 1.011 89 A HN 0.685 nan 8.150 nan 0.000 0.502 90 R N 0.146 120.645 120.500 -0.002 0.000 3.770 90 R HA -0.217 4.123 4.340 0.000 0.000 0.305 90 R C 1.025 177.323 176.300 -0.002 0.000 1.184 90 R CA 1.249 57.348 56.100 -0.002 0.000 0.823 90 R CB -2.396 27.903 30.300 -0.002 0.000 1.285 90 R HN 2.529 nan 8.270 nan 0.000 0.499 91 G N 0.139 108.937 108.800 -0.003 0.000 2.179 91 G HA2 -0.404 3.556 3.960 0.000 0.000 0.257 91 G HA3 -0.404 3.556 3.960 0.000 0.000 0.257 91 G C 0.966 175.865 174.900 -0.003 0.000 1.010 91 G CA 0.864 45.962 45.100 -0.003 0.000 0.736 91 G HN 0.496 nan 8.290 nan 0.000 0.513 92 R N 0.464 120.962 120.500 -0.003 0.000 2.120 92 R HA 0.280 4.620 4.340 0.000 0.000 0.234 92 R C 1.877 178.174 176.300 -0.004 0.000 1.123 92 R CA 1.032 57.130 56.100 -0.004 0.000 0.975 92 R CB -0.386 29.912 30.300 -0.004 0.000 0.866 92 R HN 1.702 nan 8.270 nan 0.000 0.446 93 A N 2.387 125.204 122.820 -0.004 0.000 1.550 93 A HA -0.202 4.118 4.320 0.000 0.000 0.204 93 A C -0.679 176.902 177.584 -0.006 0.000 1.224 93 A CA 0.735 52.769 52.037 -0.005 0.000 0.680 93 A CB -0.743 18.254 19.000 -0.005 0.000 1.156 93 A HN 0.342 nan 8.150 nan 0.000 0.204 94 D N 0.015 120.411 120.400 -0.006 0.000 2.511 94 D HA 0.742 5.382 4.640 0.000 0.000 0.276 94 D C 0.598 176.892 176.300 -0.009 0.000 1.220 94 D CA 0.600 54.595 54.000 -0.008 0.000 1.077 94 D CB 0.779 41.575 40.800 -0.007 0.000 1.126 94 D HN 1.127 nan 8.370 nan 0.000 0.583 95 I N -1.587 118.977 120.570 -0.010 0.000 2.498 95 I HA 0.527 4.697 4.170 0.000 0.000 0.290 95 I C -1.208 174.901 176.117 -0.014 0.000 1.032 95 I CA -0.821 60.471 61.300 -0.013 0.000 1.073 95 I CB 1.678 39.669 38.000 -0.014 0.000 1.251 95 I HN 0.060 nan 8.210 nan 0.000 0.426 96 I N 5.730 126.290 120.570 -0.016 0.000 2.377 96 I HA 0.445 4.615 4.170 0.000 0.000 0.293 96 I C -0.380 175.724 176.117 -0.022 0.000 0.987 96 I CA -0.515 60.775 61.300 -0.017 0.000 1.185 96 I CB 1.280 39.272 38.000 -0.015 0.000 1.341 96 I HN 0.480 nan 8.210 nan 0.000 0.455 97 K N 7.498 127.884 120.400 -0.024 0.000 2.219 97 K HA 0.208 4.528 4.320 0.000 0.000 0.280 97 K C -0.557 176.021 176.600 -0.037 0.000 1.104 97 K CA -0.472 55.796 56.287 -0.032 0.000 0.925 97 K CB 0.313 32.794 32.500 -0.032 0.000 1.261 97 K HN 0.321 nan 8.250 nan 0.000 0.445 98 K N 3.900 124.275 120.400 -0.042 0.000 2.127 98 K HA 0.120 4.440 4.320 0.000 0.000 0.261 98 K C 0.343 176.904 176.600 -0.065 0.000 1.129 98 K CA -0.115 56.144 56.287 -0.046 0.000 0.993 98 K CB 0.213 32.687 32.500 -0.044 0.000 1.410 98 K HN 0.309 nan 8.250 nan 0.000 0.380 99 R N 0.345 120.807 120.500 -0.064 0.000 2.641 99 R HA 0.149 4.489 4.340 0.000 0.000 0.269 99 R C 0.744 176.982 176.300 -0.103 0.000 1.074 99 R CA 0.203 56.254 56.100 -0.083 0.000 1.133 99 R CB 0.601 30.860 30.300 -0.068 0.000 1.029 99 R HN 0.283 nan 8.270 nan 0.000 0.488 100 T N -0.131 114.340 114.554 -0.138 0.000 2.907 100 T HA 0.563 4.913 4.350 0.000 0.000 0.290 100 T C -0.801 173.795 174.700 -0.173 0.000 1.066 100 T CA -0.497 61.509 62.100 -0.157 0.000 1.012 100 T CB 1.383 70.130 68.868 -0.201 0.000 1.184 100 T HN 0.520 nan 8.240 nan 0.000 0.522 101 S N 0.190 115.807 115.700 -0.138 0.000 2.627 101 S HA 0.525 4.995 4.470 0.000 0.000 0.283 101 S C -1.558 173.062 174.600 0.033 0.000 1.127 101 S CA -0.732 57.398 58.200 -0.115 0.000 0.863 101 S CB 1.219 64.384 63.200 -0.058 0.000 1.121 101 S HN 0.789 nan 8.310 nan 0.000 0.479 102 H N 0.875 119.965 119.070 0.033 0.000 2.675 102 H HA 0.340 4.896 4.556 0.000 0.000 0.258 102 H C -0.768 174.559 175.328 -0.002 0.000 1.271 102 H CA -0.695 55.378 56.048 0.043 0.000 1.462 102 H CB 0.442 30.254 29.762 0.083 0.000 1.467 102 H HN 0.308 nan 8.280 nan 0.000 0.501 103 I N 3.172 123.793 120.570 0.086 0.000 2.452 103 I HA 0.067 4.237 4.170 0.000 0.000 0.287 103 I C 0.606 176.668 176.117 -0.092 0.000 1.079 103 I CA 0.303 61.597 61.300 -0.009 0.000 1.387 103 I CB 0.689 38.694 38.000 0.009 0.000 1.404 103 I HN 0.464 nan 8.210 nan 0.000 0.522 104 T N 6.093 120.496 114.554 -0.252 0.000 2.829 104 T HA 0.609 4.959 4.350 0.000 0.000 0.280 104 T C -0.151 174.327 174.700 -0.370 0.000 0.999 104 T CA -0.524 61.349 62.100 -0.378 0.000 0.983 104 T CB 2.361 70.768 68.868 -0.770 0.000 0.968 104 T HN 0.297 nan 8.240 nan 0.000 0.446 105 V N 4.530 124.312 119.914 -0.221 0.000 2.447 105 V HA 0.454 4.574 4.120 0.000 0.000 0.292 105 V C -0.124 175.914 176.094 -0.094 0.000 1.021 105 V CA -1.007 61.202 62.300 -0.152 0.000 0.850 105 V CB 1.024 32.789 31.823 -0.097 0.000 1.005 105 V HN 0.908 nan 8.190 nan 0.000 0.426 106 I N 2.860 123.388 120.570 -0.070 0.000 2.312 106 I HA 0.731 4.901 4.170 0.000 0.000 0.290 106 I C -1.124 174.985 176.117 -0.014 0.000 1.008 106 I CA -0.457 60.840 61.300 -0.004 0.000 1.226 106 I CB 1.293 39.327 38.000 0.057 0.000 1.371 106 I HN 0.362 nan 8.210 nan 0.000 0.468 107 L N 6.203 127.438 121.223 0.020 0.000 2.334 107 L HA 0.905 5.245 4.340 0.000 0.000 0.276 107 L C 0.419 177.375 176.870 0.143 0.000 1.014 107 L CA 0.114 54.987 54.840 0.056 0.000 0.815 107 L CB 1.782 43.872 42.059 0.050 0.000 1.268 107 L HN 0.880 nan 8.230 nan 0.000 0.428 108 G N 1.698 110.672 108.800 0.290 0.000 3.042 108 G HA2 0.524 4.484 3.960 0.000 0.000 0.278 108 G HA3 0.524 4.484 3.960 0.000 0.000 0.278 108 G C -1.115 173.955 174.900 0.284 0.000 1.371 108 G CA -0.535 44.775 45.100 0.349 0.000 1.009 108 G HN 0.391 nan 8.290 nan 0.000 0.523 109 E N 0.240 120.507 120.200 0.111 0.000 2.331 109 E HA 0.163 4.513 4.350 0.000 0.000 0.272 109 E C 0.483 176.914 176.600 -0.282 0.000 1.036 109 E CA -0.508 55.865 56.400 -0.045 0.000 0.864 109 E CB 2.355 32.042 29.700 -0.021 0.000 1.035 109 E HN 0.428 nan 8.360 nan 0.000 0.408 110 K N 1.909 122.138 120.400 -0.285 0.000 1.974 110 K HA -0.208 4.112 4.320 0.000 0.000 0.226 110 K C 1.615 178.169 176.600 -0.076 0.000 1.039 110 K CA 2.232 58.340 56.287 -0.298 0.000 1.022 110 K CB 0.020 32.546 32.500 0.044 0.000 0.746 110 K HN 0.714 nan 8.250 nan 0.000 0.445 111 H N -6.163 112.795 119.070 -0.188 0.000 4.855 111 H HA 0.315 4.871 4.556 0.000 0.000 0.100 111 H C 0.939 176.225 175.328 -0.070 0.000 1.272 111 H CA 0.487 56.467 56.048 -0.114 0.000 0.815 111 H CB 0.416 30.123 29.762 -0.091 0.000 1.345 111 H HN 0.474 nan 8.280 nan 0.000 0.139 112 G N 0.488 108.896 108.800 -0.653 0.000 2.200 112 G HA2 0.102 4.062 3.960 0.000 0.000 0.145 112 G HA3 0.102 4.062 3.960 0.000 0.000 0.145 112 G C 0.499 175.266 174.900 -0.222 0.000 1.021 112 G CA 0.738 45.603 45.100 -0.391 0.000 0.720 112 G HN 0.727 nan 8.290 nan 0.000 0.494 113 K N 0.000 120.334 120.400 -0.110 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.326 56.287 0.064 0.000 0.838 113 K CB 0.000 32.640 32.500 0.233 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543