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 3kit_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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 E N 2.029 122.211 120.200 -0.029 0.000 2.380 2 E HA 0.801 5.151 4.350 0.000 0.000 0.281 2 E C -1.928 174.549 176.600 -0.206 0.000 0.999 2 E CA -1.166 55.190 56.400 -0.072 0.000 0.800 2 E CB 1.568 31.245 29.700 -0.038 0.000 1.228 2 E HN 0.913 nan 8.360 nan 0.000 0.436 3 A N 2.415 125.101 122.820 -0.223 0.000 2.317 3 A HA 0.593 4.913 4.320 0.000 0.000 0.327 3 A C -0.583 176.884 177.584 -0.195 0.000 1.178 3 A CA -0.741 51.103 52.037 -0.322 0.000 0.817 3 A CB 1.391 20.231 19.000 -0.266 0.000 1.189 3 A HN 0.576 nan 8.150 nan 0.000 0.489 4 K N 1.452 121.747 120.400 -0.175 0.000 2.166 4 K HA 0.760 5.080 4.320 0.000 0.000 0.245 4 K C 0.228 176.771 176.600 -0.096 0.000 0.967 4 K CA -0.016 56.200 56.287 -0.118 0.000 0.863 4 K CB 1.812 34.263 32.500 -0.082 0.000 1.107 4 K HN 0.737 nan 8.250 nan 0.000 0.436 5 A N 2.563 125.323 122.820 -0.100 0.000 2.733 5 A HA 0.560 4.880 4.320 0.000 0.000 0.210 5 A C -0.360 177.182 177.584 -0.070 0.000 2.062 5 A CA -0.322 51.666 52.037 -0.082 0.000 1.765 5 A CB -0.055 18.890 19.000 -0.092 0.000 1.287 5 A HN 0.777 nan 8.150 nan 0.000 0.395 6 I N -1.377 119.147 120.570 -0.076 0.000 7.187 6 I HA -0.080 4.090 4.170 0.000 0.000 0.126 6 I C -0.364 175.729 176.117 -0.040 0.000 1.836 6 I CA 0.301 61.569 61.300 -0.055 0.000 2.037 6 I CB -0.913 37.057 38.000 -0.049 0.000 3.610 6 I HN 0.833 nan 8.210 nan 0.000 0.169 7 A N 8.117 130.928 122.820 -0.014 0.000 2.394 7 A HA 0.669 4.989 4.320 0.000 0.000 0.333 7 A C 0.237 177.843 177.584 0.036 0.000 1.397 7 A CA -0.574 51.461 52.037 -0.002 0.000 0.884 7 A CB 0.590 19.595 19.000 0.009 0.000 1.147 7 A HN 0.584 nan 8.150 nan 0.000 0.505 8 R N 0.918 121.412 120.500 -0.009 0.000 2.560 8 R HA 0.300 4.640 4.340 0.000 0.000 0.270 8 R C -0.762 175.732 176.300 0.323 0.000 1.074 8 R CA -0.400 55.730 56.100 0.050 0.000 1.140 8 R CB 0.236 30.402 30.300 -0.223 0.000 1.073 8 R HN 0.656 nan 8.270 nan 0.000 0.527 9 Y N -0.458 120.036 120.300 0.323 0.000 3.078 9 Y HA -0.222 4.328 4.550 0.000 0.000 0.202 9 Y C 1.154 177.058 175.900 0.008 0.000 1.322 9 Y CA 0.011 58.198 58.100 0.145 0.000 1.118 9 Y CB -2.220 36.286 38.460 0.077 0.000 1.343 9 Y HN 0.433 nan 8.280 nan 0.000 0.499 10 V N -0.282 119.682 119.914 0.083 0.000 2.283 10 V HA -0.118 4.002 4.120 0.000 0.000 0.243 10 V C 1.728 177.688 176.094 -0.224 0.000 1.039 10 V CA 1.878 64.092 62.300 -0.144 0.000 1.016 10 V CB -0.191 31.479 31.823 -0.255 0.000 0.650 10 V HN 0.639 nan 8.190 nan 0.000 0.449 11 R N -0.071 120.338 120.500 -0.152 0.000 2.794 11 R HA -0.056 4.284 4.340 0.000 0.000 0.283 11 R C -1.053 175.196 176.300 -0.086 0.000 1.022 11 R CA 0.545 56.580 56.100 -0.108 0.000 0.644 11 R CB -1.456 28.799 30.300 -0.074 0.000 1.453 11 R HN 0.553 nan 8.270 nan 0.000 0.387 12 I N -0.323 120.215 120.570 -0.054 0.000 2.746 12 I HA 0.191 4.361 4.170 0.000 0.000 0.290 12 I C -0.702 175.418 176.117 0.006 0.000 1.600 12 I CA -0.402 60.915 61.300 0.029 0.000 1.019 12 I CB 2.104 40.179 38.000 0.125 0.000 1.426 12 I HN 0.243 nan 8.210 nan 0.000 0.460 13 S N 7.043 122.754 115.700 0.019 0.000 2.510 13 S HA 0.341 4.811 4.470 0.000 0.000 0.279 13 S C -1.782 172.826 174.600 0.012 0.000 1.284 13 S CA -0.840 57.361 58.200 0.002 0.000 1.059 13 S CB 1.104 64.307 63.200 0.005 0.000 0.901 13 S HN 0.518 nan 8.310 nan 0.000 0.491 14 P HA -0.188 nan 4.420 nan 0.000 0.213 14 P C 1.537 178.850 177.300 0.023 0.000 1.176 14 P CA 1.233 64.338 63.100 0.007 0.000 0.919 14 P CB -0.004 31.688 31.700 -0.013 0.000 0.791 15 R N -0.100 120.408 120.500 0.013 0.000 2.244 15 R HA -0.230 4.110 4.340 0.000 0.000 0.252 15 R C 1.864 178.180 176.300 0.026 0.000 1.177 15 R CA 1.732 57.843 56.100 0.017 0.000 1.004 15 R CB -0.170 30.135 30.300 0.009 0.000 0.873 15 R HN 0.233 nan 8.270 nan 0.000 0.469 16 K N -1.063 119.357 120.400 0.033 0.000 2.128 16 K HA 0.010 4.330 4.320 0.000 0.000 0.202 16 K C 1.979 178.613 176.600 0.056 0.000 1.050 16 K CA 0.881 57.193 56.287 0.043 0.000 0.966 16 K CB 0.218 32.748 32.500 0.049 0.000 0.759 16 K HN -0.031 nan 8.250 nan 0.000 0.454 17 V N 1.703 121.659 119.914 0.070 0.000 2.270 17 V HA -0.232 3.888 4.120 0.000 0.000 0.245 17 V C 2.045 178.179 176.094 0.066 0.000 1.043 17 V CA 1.634 63.986 62.300 0.087 0.000 1.014 17 V CB -0.551 31.334 31.823 0.103 0.000 0.645 17 V HN 0.243 nan 8.190 nan 0.000 0.447 18 R N -0.302 120.233 120.500 0.057 0.000 2.174 18 R HA -0.248 4.092 4.340 0.000 0.000 0.253 18 R C 2.121 178.447 176.300 0.044 0.000 1.165 18 R CA 1.504 57.635 56.100 0.053 0.000 0.984 18 R CB -0.742 29.587 30.300 0.048 0.000 0.873 18 R HN 0.304 nan 8.270 nan 0.000 0.456 19 L N 0.160 121.407 121.223 0.041 0.000 2.043 19 L HA -0.195 4.145 4.340 0.000 0.000 0.212 19 L C 2.411 179.302 176.870 0.034 0.000 1.075 19 L CA 1.734 56.595 54.840 0.035 0.000 0.752 19 L CB -0.623 41.456 42.059 0.033 0.000 0.891 19 L HN 0.218 nan 8.230 nan 0.000 0.432 20 V N -4.849 115.089 119.914 0.039 0.000 2.599 20 V HA -0.049 4.071 4.120 0.000 0.000 0.245 20 V C 2.183 178.295 176.094 0.029 0.000 1.046 20 V CA 1.067 63.387 62.300 0.034 0.000 1.065 20 V CB -0.554 31.291 31.823 0.037 0.000 0.703 20 V HN 0.107 nan 8.190 nan 0.000 0.464 21 V N 1.509 121.443 119.914 0.034 0.000 2.469 21 V HA -0.233 3.887 4.120 0.000 0.000 0.251 21 V C 2.452 178.558 176.094 0.019 0.000 1.064 21 V CA 2.579 64.893 62.300 0.022 0.000 1.066 21 V CB -0.994 30.846 31.823 0.029 0.000 0.667 21 V HN 0.560 nan 8.190 nan 0.000 0.461 22 D N -0.547 119.870 120.400 0.027 0.000 2.310 22 D HA -0.071 4.569 4.640 0.000 0.000 0.212 22 D C 1.728 178.040 176.300 0.021 0.000 0.965 22 D CA 0.571 54.587 54.000 0.026 0.000 0.879 22 D CB -0.007 40.810 40.800 0.029 0.000 0.921 22 D HN 0.304 nan 8.370 nan 0.000 0.510 23 L N 0.531 121.766 121.223 0.021 0.000 2.395 23 L HA 0.078 4.418 4.340 0.000 0.000 0.218 23 L C 1.642 178.522 176.870 0.017 0.000 1.130 23 L CA 0.896 55.748 54.840 0.020 0.000 0.826 23 L CB -0.045 42.027 42.059 0.023 0.000 0.941 23 L HN 0.109 nan 8.230 nan 0.000 0.451 24 I N -4.367 116.208 120.570 0.009 0.000 4.225 24 I HA 0.251 4.421 4.170 0.000 0.000 0.327 24 I C 0.793 176.903 176.117 -0.013 0.000 1.422 24 I CA -0.556 60.745 61.300 0.002 0.000 1.150 24 I CB -0.120 37.877 38.000 -0.006 0.000 1.192 24 I HN -0.093 nan 8.210 nan 0.000 0.440 25 R N 2.710 123.204 120.500 -0.010 0.000 2.458 25 R HA 0.296 4.636 4.340 0.000 0.000 0.303 25 R C 0.894 177.185 176.300 -0.016 0.000 1.013 25 R CA 1.271 57.357 56.100 -0.024 0.000 1.026 25 R CB 0.186 30.484 30.300 -0.004 0.000 0.948 25 R HN 0.594 nan 8.270 nan 0.000 0.417 26 G N 3.650 112.419 108.800 -0.053 0.000 2.289 26 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 26 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 26 G C -0.632 174.312 174.900 0.074 0.000 1.089 26 G CA -0.045 45.056 45.100 0.001 0.000 0.939 26 G HN 0.507 nan 8.290 nan 0.000 0.499 27 K N -0.040 120.391 120.400 0.051 0.000 2.395 27 K HA 0.662 4.982 4.320 0.000 0.000 0.247 27 K C 0.530 177.205 176.600 0.125 0.000 0.973 27 K CA -0.293 56.045 56.287 0.085 0.000 0.828 27 K CB 1.733 34.259 32.500 0.044 0.000 1.272 27 K HN 0.558 nan 8.250 nan 0.000 0.439 28 S N 1.015 116.788 115.700 0.122 0.000 2.531 28 S HA 0.018 4.488 4.470 0.000 0.000 0.279 28 S C 1.304 175.954 174.600 0.085 0.000 1.305 28 S CA -0.618 57.658 58.200 0.126 0.000 1.058 28 S CB 0.478 63.729 63.200 0.085 0.000 0.899 28 S HN 0.617 nan 8.310 nan 0.000 0.493 29 L N 1.698 122.973 121.223 0.087 0.000 2.302 29 L HA -0.204 4.136 4.340 0.000 0.000 0.218 29 L C 2.042 178.933 176.870 0.035 0.000 1.100 29 L CA 2.125 56.993 54.840 0.047 0.000 0.774 29 L CB -0.672 41.413 42.059 0.044 0.000 0.896 29 L HN 0.983 nan 8.230 nan 0.000 0.439 30 E N -1.067 119.158 120.200 0.042 0.000 2.075 30 E HA -0.181 4.169 4.350 0.000 0.000 0.190 30 E C 2.070 178.692 176.600 0.037 0.000 0.969 30 E CA 0.607 57.028 56.400 0.035 0.000 0.815 30 E CB -0.131 29.589 29.700 0.034 0.000 0.776 30 E HN 0.649 nan 8.360 nan 0.000 0.457 31 E N 0.161 120.386 120.200 0.041 0.000 2.118 31 E HA -0.226 4.124 4.350 0.000 0.000 0.195 31 E C 1.877 178.500 176.600 0.039 0.000 0.992 31 E CA 0.979 57.404 56.400 0.041 0.000 0.804 31 E CB -0.076 29.650 29.700 0.042 0.000 0.741 31 E HN 0.324 nan 8.360 nan 0.000 0.458 32 A N 1.386 124.226 122.820 0.033 0.000 1.865 32 A HA -0.231 4.089 4.320 0.000 0.000 0.217 32 A C 2.125 179.718 177.584 0.015 0.000 1.191 32 A CA 1.711 53.760 52.037 0.020 0.000 0.623 32 A CB -0.530 18.476 19.000 0.009 0.000 0.826 32 A HN 0.185 nan 8.150 nan 0.000 0.444 33 R N -0.638 119.870 120.500 0.012 0.000 2.083 33 R HA -0.162 4.178 4.340 0.000 0.000 0.237 33 R C 2.055 178.365 176.300 0.018 0.000 1.137 33 R CA 1.650 57.751 56.100 0.002 0.000 0.951 33 R CB -0.538 29.762 30.300 0.000 0.000 0.851 33 R HN 0.533 nan 8.270 nan 0.000 0.434 34 N N 0.433 119.163 118.700 0.049 0.000 2.104 34 N HA -0.133 4.607 4.740 0.000 0.000 0.190 34 N C 1.654 177.240 175.510 0.126 0.000 1.024 34 N CA 1.087 54.199 53.050 0.104 0.000 0.853 34 N CB -0.134 38.413 38.487 0.099 0.000 1.008 34 N HN 0.089 nan 8.380 nan 0.000 0.424 35 I N 0.855 121.471 120.570 0.078 0.000 2.036 35 I HA -0.263 3.907 4.170 0.000 0.000 0.231 35 I C 2.193 178.345 176.117 0.058 0.000 1.044 35 I CA 1.091 62.434 61.300 0.073 0.000 1.315 35 I CB -1.364 36.663 38.000 0.044 0.000 1.051 35 I HN 0.140 nan 8.210 nan 0.000 0.391 36 L N 0.170 121.405 121.223 0.020 0.000 2.054 36 L HA -0.316 4.024 4.340 0.000 0.000 0.220 36 L C 2.760 179.602 176.870 -0.048 0.000 1.081 36 L CA 1.829 56.663 54.840 -0.011 0.000 0.780 36 L CB -0.794 41.248 42.059 -0.028 0.000 0.893 36 L HN 0.279 nan 8.230 nan 0.000 0.438 37 R N -0.244 120.210 120.500 -0.076 0.000 2.119 37 R HA -0.221 4.119 4.340 0.000 0.000 0.246 37 R C 1.176 177.220 176.300 -0.425 0.000 1.146 37 R CA 1.866 57.824 56.100 -0.237 0.000 0.962 37 R CB -0.389 29.776 30.300 -0.225 0.000 0.863 37 R HN 0.419 nan 8.270 nan 0.000 0.442 38 Y N -0.867 119.432 120.300 -0.002 0.000 2.696 38 Y HA 0.350 4.900 4.550 0.000 0.000 0.260 38 Y C -0.411 175.489 175.900 -0.000 0.000 1.165 38 Y CA -0.314 57.786 58.100 -0.001 0.000 1.189 38 Y CB 0.735 39.195 38.460 0.000 0.000 1.180 38 Y HN -0.160 nan 8.280 nan 0.000 0.538 39 T N 0.704 115.299 114.554 0.068 0.000 2.749 39 T HA 0.072 4.422 4.350 0.000 0.000 0.287 39 T C 0.096 174.811 174.700 0.024 0.000 0.970 39 T CA -0.613 61.518 62.100 0.052 0.000 0.980 39 T CB 0.425 69.314 68.868 0.035 0.000 0.924 39 T HN 0.064 nan 8.240 nan 0.000 0.456 40 N N 4.516 123.235 118.700 0.031 0.000 2.895 40 N HA 0.099 4.839 4.740 0.000 0.000 0.277 40 N C -0.760 174.754 175.510 0.006 0.000 1.185 40 N CA 0.031 53.091 53.050 0.016 0.000 1.106 40 N CB -0.224 38.278 38.487 0.025 0.000 1.422 40 N HN 0.402 nan 8.380 nan 0.000 0.521 41 K N 1.049 121.446 120.400 -0.004 0.000 2.557 41 K HA 0.100 4.420 4.320 0.000 0.000 0.257 41 K C 0.442 177.026 176.600 -0.027 0.000 0.933 41 K CA -0.569 55.715 56.287 -0.005 0.000 0.820 41 K CB 1.709 34.216 32.500 0.012 0.000 1.330 41 K HN 0.217 nan 8.250 nan 0.000 0.432 42 R N 1.257 121.735 120.500 -0.036 0.000 2.170 42 R HA -0.133 4.207 4.340 0.000 0.000 0.242 42 R C 1.603 177.840 176.300 -0.105 0.000 1.145 42 R CA 2.315 58.357 56.100 -0.097 0.000 0.984 42 R CB -0.308 29.960 30.300 -0.053 0.000 0.869 42 R HN 0.859 nan 8.270 nan 0.000 0.455 43 G N -0.017 108.792 108.800 0.015 0.000 2.442 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 43 G C 1.448 176.374 174.900 0.043 0.000 1.141 43 G CA 0.778 45.933 45.100 0.092 0.000 0.763 43 G HN 0.490 nan 8.290 nan 0.000 0.554 44 A N 0.684 123.503 122.820 -0.002 0.000 1.859 44 A HA -0.234 4.086 4.320 0.000 0.000 0.218 44 A C 2.078 179.642 177.584 -0.034 0.000 1.242 44 A CA 2.086 54.115 52.037 -0.014 0.000 0.661 44 A CB -1.291 17.694 19.000 -0.026 0.000 0.842 44 A HN 0.570 nan 8.150 nan 0.000 0.455 45 Y N -0.331 119.827 120.300 -0.238 0.000 1.980 45 Y HA -0.394 4.157 4.550 0.000 0.000 0.249 45 Y C 2.104 177.880 175.900 -0.206 0.000 1.215 45 Y CA 2.817 60.732 58.100 -0.308 0.000 1.075 45 Y CB -0.862 37.263 38.460 -0.557 0.000 0.894 45 Y HN 0.314 nan 8.280 nan 0.000 0.503 46 F N -0.833 119.232 119.950 0.193 0.000 2.065 46 F HA -0.260 4.267 4.527 0.000 0.000 0.298 46 F C 2.522 178.303 175.800 -0.032 0.000 1.112 46 F CA 1.538 59.583 58.000 0.075 0.000 1.212 46 F CB -1.616 37.467 39.000 0.138 0.000 0.975 46 F HN -0.022 nan 8.300 nan 0.000 0.476 47 V N 0.119 120.123 119.914 0.150 0.000 2.295 47 V HA -0.310 3.810 4.120 0.000 0.000 0.246 47 V C 2.636 178.720 176.094 -0.016 0.000 1.049 47 V CA 1.724 64.057 62.300 0.055 0.000 1.024 47 V CB -1.434 30.412 31.823 0.038 0.000 0.648 47 V HN 0.381 nan 8.190 nan 0.000 0.447 48 A N 0.068 122.854 122.820 -0.056 0.000 1.859 48 A HA -0.375 3.945 4.320 0.000 0.000 0.218 48 A C 2.309 179.824 177.584 -0.116 0.000 1.209 48 A CA 2.740 54.719 52.037 -0.096 0.000 0.639 48 A CB -0.734 18.182 19.000 -0.139 0.000 0.835 48 A HN 0.546 nan 8.150 nan 0.000 0.450 49 K N -0.860 119.431 120.400 -0.181 0.000 2.089 49 K HA -0.160 4.160 4.320 0.000 0.000 0.210 49 K C 1.739 178.292 176.600 -0.079 0.000 1.048 49 K CA 1.880 58.066 56.287 -0.169 0.000 0.926 49 K CB -0.369 31.987 32.500 -0.240 0.000 0.714 49 K HN 0.264 nan 8.250 nan 0.000 0.448 50 V N 1.019 120.908 119.914 -0.042 0.000 3.041 50 V HA -0.072 4.048 4.120 0.000 0.000 0.260 50 V C 1.754 177.818 176.094 -0.050 0.000 1.105 50 V CA 0.860 63.140 62.300 -0.034 0.000 1.125 50 V CB -0.091 31.724 31.823 -0.014 0.000 0.730 50 V HN 0.402 nan 8.190 nan 0.000 0.479 51 L N -0.460 120.730 121.223 -0.054 0.000 2.071 51 L HA -0.018 4.322 4.340 0.000 0.000 0.201 51 L C 2.511 179.351 176.870 -0.051 0.000 1.076 51 L CA 1.832 56.638 54.840 -0.056 0.000 0.755 51 L CB -0.280 41.748 42.059 -0.051 0.000 0.915 51 L HN 0.308 nan 8.230 nan 0.000 0.445 52 E N -0.227 119.941 120.200 -0.053 0.000 2.187 52 E HA -0.267 4.083 4.350 0.000 0.000 0.199 52 E C 2.246 178.822 176.600 -0.039 0.000 1.004 52 E CA 1.680 58.052 56.400 -0.047 0.000 0.813 52 E CB -0.128 29.537 29.700 -0.059 0.000 0.736 52 E HN 0.415 nan 8.360 nan 0.000 0.468 53 S N -1.193 114.482 115.700 -0.042 0.000 2.387 53 S HA -0.014 4.456 4.470 0.000 0.000 0.226 53 S C 1.981 176.561 174.600 -0.033 0.000 1.026 53 S CA 1.032 59.212 58.200 -0.033 0.000 0.972 53 S CB -0.250 62.930 63.200 -0.033 0.000 0.814 53 S HN 0.369 nan 8.310 nan 0.000 0.477 54 A N 1.550 124.343 122.820 -0.046 0.000 1.873 54 A HA 0.254 4.574 4.320 0.000 0.000 0.215 54 A C 2.482 180.037 177.584 -0.047 0.000 1.186 54 A CA 1.766 53.769 52.037 -0.057 0.000 0.616 54 A CB -1.461 17.492 19.000 -0.079 0.000 0.823 54 A HN 0.748 nan 8.150 nan 0.000 0.442 55 A N 0.122 122.920 122.820 -0.037 0.000 1.865 55 A HA 0.109 4.429 4.320 0.000 0.000 0.217 55 A C 2.324 179.903 177.584 -0.008 0.000 1.191 55 A CA 2.084 54.108 52.037 -0.021 0.000 0.623 55 A CB -1.125 17.866 19.000 -0.015 0.000 0.826 55 A HN 1.242 nan 8.150 nan 0.000 0.444 56 A N -1.025 121.790 122.820 -0.008 0.000 2.263 56 A HA -0.022 4.298 4.320 0.000 0.000 0.205 56 A C 1.449 179.044 177.584 0.017 0.000 1.226 56 A CA 1.216 53.255 52.037 0.003 0.000 0.810 56 A CB -0.794 18.204 19.000 -0.003 0.000 0.784 56 A HN 0.751 nan 8.150 nan 0.000 0.486 57 N N -1.384 117.326 118.700 0.018 0.000 2.503 57 N HA 0.167 4.907 4.740 0.000 0.000 0.210 57 N C 1.979 177.544 175.510 0.092 0.000 1.077 57 N CA 0.547 53.631 53.050 0.057 0.000 0.855 57 N CB 0.060 38.557 38.487 0.017 0.000 1.323 57 N HN 0.353 nan 8.380 nan 0.000 0.452 58 A N 1.295 124.118 122.820 0.005 0.000 1.849 58 A HA -0.141 4.179 4.320 0.000 0.000 0.217 58 A C 2.217 179.847 177.584 0.078 0.000 1.202 58 A CA 1.508 53.545 52.037 0.001 0.000 0.629 58 A CB -1.087 17.904 19.000 -0.015 0.000 0.834 58 A HN 0.065 nan 8.150 nan 0.000 0.447 59 V N 0.795 120.739 119.914 0.051 0.000 2.221 59 V HA -0.330 3.790 4.120 0.000 0.000 0.244 59 V C 2.482 178.610 176.094 0.057 0.000 1.043 59 V CA 2.297 64.625 62.300 0.046 0.000 0.996 59 V CB -1.034 30.806 31.823 0.028 0.000 0.636 59 V HN 0.686 nan 8.190 nan 0.000 0.454 60 N N 0.380 119.110 118.700 0.049 0.000 2.036 60 N HA -0.228 4.512 4.740 0.000 0.000 0.199 60 N C 1.529 177.061 175.510 0.036 0.000 1.036 60 N CA 2.521 55.594 53.050 0.038 0.000 0.870 60 N CB -0.383 38.123 38.487 0.032 0.000 1.055 60 N HN 0.642 nan 8.380 nan 0.000 0.436 61 N N -1.546 117.206 118.700 0.086 0.000 2.325 61 N HA -0.001 4.739 4.740 0.000 0.000 0.182 61 N C -0.038 175.341 175.510 -0.217 0.000 1.088 61 N CA 0.171 53.201 53.050 -0.033 0.000 0.879 61 N CB 0.338 38.805 38.487 -0.033 0.000 0.983 61 N HN 0.346 nan 8.380 nan 0.000 0.471 62 H N 0.412 119.480 119.070 -0.004 0.000 2.750 62 H HA 0.054 4.610 4.556 0.000 0.000 0.252 62 H C -0.859 174.467 175.328 -0.002 0.000 1.176 62 H CA -0.835 55.211 56.048 -0.003 0.000 0.987 62 H CB -0.074 29.688 29.762 -0.001 0.000 1.810 62 H HN 0.153 nan 8.280 nan 0.000 0.630 63 D N 1.059 121.509 120.400 0.085 0.000 3.164 63 D HA -0.269 4.371 4.640 0.000 0.000 0.200 63 D C 0.388 176.719 176.300 0.051 0.000 1.222 63 D CA 0.594 54.623 54.000 0.049 0.000 0.871 63 D CB -0.513 40.301 40.800 0.022 0.000 0.831 63 D HN 0.511 nan 8.370 nan 0.000 0.389 64 M N 0.098 119.728 119.600 0.049 0.000 2.470 64 M HA 0.110 4.590 4.480 0.000 0.000 0.262 64 M C 0.235 176.545 176.300 0.018 0.000 1.211 64 M CA -0.427 54.892 55.300 0.033 0.000 1.125 64 M CB 0.645 33.266 32.600 0.036 0.000 1.480 64 M HN 0.303 nan 8.290 nan 0.000 0.541 65 L N 1.837 123.072 121.223 0.020 0.000 1.989 65 L HA -0.144 4.196 4.340 0.000 0.000 0.641 65 L C 0.853 177.735 176.870 0.020 0.000 1.008 65 L CA 0.410 55.259 54.840 0.015 0.000 1.343 65 L CB -0.688 41.375 42.059 0.006 0.000 2.115 65 L HN 0.500 nan 8.230 nan 0.000 1.011 66 E N 1.708 121.920 120.200 0.021 0.000 2.236 66 E HA -0.284 4.066 4.350 0.000 0.000 0.205 66 E C 0.884 177.502 176.600 0.030 0.000 1.028 66 E CA 2.178 58.592 56.400 0.024 0.000 0.827 66 E CB 0.131 29.842 29.700 0.018 0.000 0.735 66 E HN 0.822 nan 8.360 nan 0.000 0.470 67 D N -0.740 119.677 120.400 0.029 0.000 2.348 67 D HA -0.089 4.551 4.640 0.000 0.000 0.216 67 D C 1.209 177.538 176.300 0.047 0.000 0.970 67 D CA 0.732 54.753 54.000 0.036 0.000 0.889 67 D CB 0.077 40.896 40.800 0.032 0.000 0.912 67 D HN 0.331 nan 8.370 nan 0.000 0.524 68 R N -0.230 120.294 120.500 0.040 0.000 2.476 68 R HA 0.264 4.604 4.340 0.000 0.000 0.276 68 R C 0.513 176.846 176.300 0.055 0.000 0.941 68 R CA -0.217 55.904 56.100 0.036 0.000 1.088 68 R CB 0.841 31.125 30.300 -0.027 0.000 1.216 68 R HN 0.013 nan 8.270 nan 0.000 0.533 69 L N 2.374 123.648 121.223 0.085 0.000 2.416 69 L HA 0.219 4.559 4.340 0.000 0.000 0.272 69 L C -0.112 176.899 176.870 0.235 0.000 1.161 69 L CA -0.193 54.734 54.840 0.145 0.000 0.845 69 L CB 0.106 42.213 42.059 0.080 0.000 1.119 69 L HN 0.161 nan 8.230 nan 0.000 0.464 70 Y N -0.000 120.299 120.300 -0.001 0.000 2.625 70 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 70 Y C -0.797 175.098 175.900 -0.008 0.000 1.123 70 Y CA -1.612 56.489 58.100 0.003 0.000 1.046 70 Y CB 1.386 39.855 38.460 0.016 0.000 1.299 70 Y HN 0.034 nan 8.280 nan 0.000 0.464 71 V N 3.831 123.556 119.914 -0.315 0.000 2.326 71 V HA 0.051 4.171 4.120 0.000 0.000 0.249 71 V C 1.169 176.848 176.094 -0.690 0.000 1.114 71 V CA 0.032 62.096 62.300 -0.393 0.000 1.028 71 V CB 0.244 31.952 31.823 -0.192 0.000 1.170 71 V HN 0.926 nan 8.190 nan 0.000 0.494 72 K N 3.659 123.563 120.400 -0.827 0.000 2.057 72 K HA 0.060 4.380 4.320 0.000 0.000 0.207 72 K C 0.703 177.131 176.600 -0.288 0.000 1.049 72 K CA 1.489 57.371 56.287 -0.676 0.000 0.931 72 K CB 0.143 32.435 32.500 -0.348 0.000 0.714 72 K HN 0.785 nan 8.250 nan 0.000 0.440 73 A N -0.928 121.765 122.820 -0.211 0.000 2.608 73 A HA 0.723 5.043 4.320 0.000 0.000 0.292 73 A C -1.773 175.723 177.584 -0.146 0.000 1.066 73 A CA -0.416 51.563 52.037 -0.098 0.000 0.676 73 A CB 1.694 20.696 19.000 0.004 0.000 1.277 73 A HN 0.243 nan 8.150 nan 0.000 0.413 74 A N 0.102 122.856 122.820 -0.109 0.000 2.605 74 A HA 0.933 5.253 4.320 0.000 0.000 0.294 74 A C -1.287 176.245 177.584 -0.086 0.000 1.062 74 A CA -0.052 51.837 52.037 -0.246 0.000 0.682 74 A CB 0.905 19.810 19.000 -0.158 0.000 1.278 74 A HN 2.353 nan 8.150 nan 0.000 0.410 75 Y N -1.989 118.310 120.300 -0.002 0.000 2.638 75 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 75 Y C -1.296 174.617 175.900 0.023 0.000 1.182 75 Y CA -1.221 56.884 58.100 0.008 0.000 1.102 75 Y CB 1.029 39.493 38.460 0.006 0.000 1.343 75 Y HN 1.317 nan 8.280 nan 0.000 0.463 76 V N 2.681 122.751 119.914 0.260 0.000 2.540 76 V HA 0.595 4.715 4.120 0.000 0.000 0.302 76 V C -1.317 174.882 176.094 0.175 0.000 1.035 76 V CA -0.220 62.196 62.300 0.193 0.000 0.873 76 V CB 1.598 33.483 31.823 0.105 0.000 0.992 76 V HN 0.901 nan 8.190 nan 0.000 0.428 77 D N 3.867 124.376 120.400 0.182 0.000 2.272 77 D HA 0.344 4.984 4.640 0.000 0.000 0.247 77 D C -0.699 175.582 176.300 -0.033 0.000 0.990 77 D CA -0.249 53.808 54.000 0.095 0.000 0.931 77 D CB 2.372 43.265 40.800 0.154 0.000 1.195 77 D HN 0.818 nan 8.370 nan 0.000 0.477 78 E N -0.126 120.021 120.200 -0.088 0.000 2.259 78 E HA 0.490 4.840 4.350 0.000 0.000 0.281 78 E C -0.231 176.174 176.600 -0.325 0.000 1.027 78 E CA -0.522 55.772 56.400 -0.177 0.000 0.838 78 E CB 0.939 30.576 29.700 -0.104 0.000 1.066 78 E HN 0.469 nan 8.360 nan 0.000 0.401 79 G N 3.656 112.152 108.800 -0.507 0.000 2.705 79 G HA2 0.465 4.425 3.960 0.000 0.000 0.299 79 G HA3 0.465 4.425 3.960 0.000 0.000 0.299 79 G C -2.367 172.343 174.900 -0.318 0.000 1.315 79 G CA -1.498 43.249 45.100 -0.587 0.000 1.045 79 G HN 0.610 nan 8.290 nan 0.000 0.517 80 P HA 0.273 nan 4.420 nan 0.000 0.266 80 P C -0.312 176.868 177.300 -0.201 0.000 1.193 80 P CA 0.166 63.139 63.100 -0.211 0.000 0.770 80 P CB 0.931 32.498 31.700 -0.221 0.000 0.836 81 A N 3.126 125.865 122.820 -0.134 0.000 2.304 81 A HA 0.455 4.775 4.320 0.000 0.000 0.301 81 A C -0.382 177.150 177.584 -0.087 0.000 1.132 81 A CA -0.580 51.394 52.037 -0.106 0.000 0.819 81 A CB 0.110 19.063 19.000 -0.078 0.000 1.094 81 A HN 0.460 nan 8.150 nan 0.000 0.492 82 L N 2.572 123.752 121.223 -0.072 0.000 2.270 82 L HA 0.246 4.586 4.340 0.000 0.000 0.286 82 L C 0.290 177.138 176.870 -0.037 0.000 1.059 82 L CA 0.402 55.211 54.840 -0.051 0.000 0.839 82 L CB 0.556 42.590 42.059 -0.043 0.000 1.221 82 L HN 0.583 nan 8.230 nan 0.000 0.431 83 K N 4.982 125.363 120.400 -0.032 0.000 2.312 83 K HA 0.416 4.736 4.320 0.000 0.000 0.287 83 K C -0.292 176.297 176.600 -0.018 0.000 1.062 83 K CA -0.598 55.674 56.287 -0.024 0.000 0.934 83 K CB 0.973 33.460 32.500 -0.023 0.000 1.027 83 K HN 0.312 nan 8.250 nan 0.000 0.478 84 R N 1.519 122.010 120.500 -0.015 0.000 2.750 84 R HA 0.371 4.711 4.340 0.000 0.000 0.281 84 R C -0.757 175.537 176.300 -0.009 0.000 0.972 84 R CA -1.069 55.024 56.100 -0.011 0.000 0.912 84 R CB 1.671 31.965 30.300 -0.010 0.000 1.187 84 R HN 0.257 nan 8.270 nan 0.000 0.464 85 V N 3.662 123.572 119.914 -0.007 0.000 2.385 85 V HA 0.195 4.315 4.120 0.000 0.000 0.269 85 V C -0.284 175.807 176.094 -0.005 0.000 1.043 85 V CA -0.671 61.625 62.300 -0.006 0.000 0.906 85 V CB 1.165 32.985 31.823 -0.005 0.000 0.995 85 V HN 0.421 nan 8.190 nan 0.000 0.467 86 L N 10.033 131.253 121.223 -0.005 0.000 2.264 86 L HA 0.621 4.961 4.340 0.000 0.000 0.287 86 L C -2.249 174.619 176.870 -0.004 0.000 1.039 86 L CA -2.102 52.736 54.840 -0.004 0.000 0.829 86 L CB 1.353 43.409 42.059 -0.004 0.000 1.211 86 L HN 0.360 nan 8.230 nan 0.000 0.427 87 P HA 0.195 nan 4.420 nan 0.000 0.271 87 P C -0.855 176.443 177.300 -0.003 0.000 1.226 87 P CA -0.149 62.949 63.100 -0.003 0.000 0.765 87 P CB 0.944 32.643 31.700 -0.002 0.000 0.835 88 R N 2.018 122.517 120.500 -0.003 0.000 2.797 88 R HA 0.677 5.017 4.340 0.000 0.000 0.251 88 R C 0.190 176.489 176.300 -0.002 0.000 1.107 88 R CA -1.189 54.909 56.100 -0.002 0.000 1.084 88 R CB 0.539 30.837 30.300 -0.003 0.000 1.205 88 R HN 0.505 nan 8.270 nan 0.000 0.515 89 A N 0.986 123.805 122.820 -0.002 0.000 2.445 89 A HA 0.218 4.538 4.320 0.000 0.000 0.242 89 A C 0.231 177.814 177.584 -0.002 0.000 1.075 89 A CA 0.062 52.098 52.037 -0.002 0.000 0.777 89 A CB 0.081 19.081 19.000 -0.001 0.000 1.013 89 A HN 0.692 nan 8.150 nan 0.000 0.493 90 R N 0.362 120.861 120.500 -0.001 0.000 3.654 90 R HA -0.186 4.154 4.340 0.000 0.000 0.302 90 R C 0.941 177.240 176.300 -0.002 0.000 1.166 90 R CA 0.977 57.076 56.100 -0.001 0.000 0.810 90 R CB -2.328 27.971 30.300 -0.001 0.000 1.323 90 R HN 2.524 nan 8.270 nan 0.000 0.478 91 G N 0.294 109.093 108.800 -0.002 0.000 2.225 91 G HA2 -0.397 3.563 3.960 0.000 0.000 0.267 91 G HA3 -0.397 3.563 3.960 0.000 0.000 0.267 91 G C 1.062 175.961 174.900 -0.002 0.000 1.024 91 G CA 0.964 46.063 45.100 -0.002 0.000 0.784 91 G HN 0.516 nan 8.290 nan 0.000 0.507 92 R N 0.536 121.035 120.500 -0.002 0.000 2.061 92 R HA 0.383 4.723 4.340 0.000 0.000 0.230 92 R C 1.625 177.924 176.300 -0.003 0.000 1.140 92 R CA 1.057 57.156 56.100 -0.003 0.000 0.940 92 R CB -0.343 29.955 30.300 -0.003 0.000 0.839 92 R HN 1.784 nan 8.270 nan 0.000 0.429 93 A N 2.175 124.993 122.820 -0.003 0.000 1.745 93 A HA -0.132 4.188 4.320 0.000 0.000 0.374 93 A C -1.042 176.539 177.584 -0.004 0.000 0.861 93 A CA 0.337 52.372 52.037 -0.004 0.000 0.509 93 A CB -0.817 18.181 19.000 -0.003 0.000 2.176 93 A HN 0.353 nan 8.150 nan 0.000 0.304 94 D N 0.414 120.811 120.400 -0.005 0.000 2.392 94 D HA 0.757 5.397 4.640 0.000 0.000 0.246 94 D C 0.648 176.944 176.300 -0.007 0.000 1.013 94 D CA 0.356 54.353 54.000 -0.006 0.000 0.993 94 D CB 1.349 42.146 40.800 -0.005 0.000 1.219 94 D HN 1.099 nan 8.370 nan 0.000 0.538 95 I N -0.975 119.590 120.570 -0.008 0.000 2.390 95 I HA 0.483 4.653 4.170 0.000 0.000 0.283 95 I C -0.487 175.624 176.117 -0.011 0.000 1.016 95 I CA -0.698 60.596 61.300 -0.010 0.000 1.151 95 I CB 1.192 39.185 38.000 -0.011 0.000 1.293 95 I HN 0.118 nan 8.210 nan 0.000 0.458 96 I N 6.232 126.795 120.570 -0.011 0.000 2.519 96 I HA 0.258 4.428 4.170 0.000 0.000 0.287 96 I C 0.033 176.141 176.117 -0.016 0.000 1.047 96 I CA -0.430 60.863 61.300 -0.011 0.000 1.381 96 I CB 0.832 38.826 38.000 -0.009 0.000 1.417 96 I HN 0.627 nan 8.210 nan 0.000 0.540 97 K N 7.629 128.018 120.400 -0.018 0.000 2.354 97 K HA 0.267 4.587 4.320 0.000 0.000 0.257 97 K C -0.947 175.637 176.600 -0.027 0.000 1.062 97 K CA -0.860 55.412 56.287 -0.025 0.000 0.971 97 K CB 0.813 33.296 32.500 -0.029 0.000 1.305 97 K HN 0.327 nan 8.250 nan 0.000 0.449 98 K N 3.991 124.374 120.400 -0.027 0.000 2.237 98 K HA 0.090 4.410 4.320 0.000 0.000 0.283 98 K C 0.582 177.157 176.600 -0.043 0.000 1.080 98 K CA 0.005 56.276 56.287 -0.027 0.000 0.965 98 K CB 0.205 32.691 32.500 -0.023 0.000 1.098 98 K HN 0.300 nan 8.250 nan 0.000 0.434 99 R N 0.898 121.372 120.500 -0.043 0.000 2.822 99 R HA 0.200 4.540 4.340 0.000 0.000 0.277 99 R C 0.393 176.643 176.300 -0.082 0.000 1.102 99 R CA 0.037 56.099 56.100 -0.064 0.000 1.207 99 R CB 0.287 30.555 30.300 -0.052 0.000 1.139 99 R HN 0.329 nan 8.270 nan 0.000 0.557 100 T N 0.031 114.513 114.554 -0.121 0.000 2.912 100 T HA 0.333 4.683 4.350 0.000 0.000 0.299 100 T C -0.902 173.685 174.700 -0.187 0.000 1.052 100 T CA -0.364 61.642 62.100 -0.155 0.000 0.996 100 T CB 1.705 70.442 68.868 -0.217 0.000 1.070 100 T HN 0.427 nan 8.240 nan 0.000 0.465 101 S N 1.386 117.002 115.700 -0.140 0.000 2.568 101 S HA 0.515 4.985 4.470 0.000 0.000 0.302 101 S C -1.048 173.564 174.600 0.019 0.000 1.082 101 S CA -0.703 57.436 58.200 -0.101 0.000 1.009 101 S CB 0.869 64.052 63.200 -0.029 0.000 1.069 101 S HN 0.732 nan 8.310 nan 0.000 0.500 102 H N 1.255 120.345 119.070 0.033 0.000 2.541 102 H HA 0.364 4.920 4.556 0.000 0.000 0.246 102 H C -0.739 174.622 175.328 0.056 0.000 1.341 102 H CA -0.497 55.585 56.048 0.058 0.000 1.469 102 H CB 0.335 30.148 29.762 0.086 0.000 1.472 102 H HN 0.400 nan 8.280 nan 0.000 0.503 103 I N 2.727 123.378 120.570 0.135 0.000 2.396 103 I HA 0.101 4.271 4.170 0.000 0.000 0.289 103 I C 0.274 176.380 176.117 -0.019 0.000 1.056 103 I CA 0.211 61.545 61.300 0.057 0.000 1.365 103 I CB 0.779 38.809 38.000 0.048 0.000 1.407 103 I HN 0.380 nan 8.210 nan 0.000 0.509 104 T N 6.054 120.525 114.554 -0.138 0.000 2.855 104 T HA 0.641 4.991 4.350 0.000 0.000 0.281 104 T C -0.265 174.201 174.700 -0.391 0.000 1.007 104 T CA -0.520 61.395 62.100 -0.308 0.000 1.009 104 T CB 2.113 70.637 68.868 -0.574 0.000 0.983 104 T HN 0.300 nan 8.240 nan 0.000 0.455 105 V N 4.030 123.774 119.914 -0.283 0.000 2.760 105 V HA 0.658 4.778 4.120 0.000 0.000 0.309 105 V C -0.567 175.399 176.094 -0.212 0.000 1.077 105 V CA -1.105 61.052 62.300 -0.238 0.000 0.910 105 V CB 1.679 33.413 31.823 -0.149 0.000 1.008 105 V HN 0.923 nan 8.190 nan 0.000 0.424 106 I N 2.009 122.455 120.570 -0.208 0.000 2.512 106 I HA 0.674 4.844 4.170 0.000 0.000 0.287 106 I C -1.622 174.389 176.117 -0.178 0.000 1.069 106 I CA -0.763 60.436 61.300 -0.169 0.000 1.056 106 I CB 1.840 39.757 38.000 -0.139 0.000 1.229 106 I HN 0.281 nan 8.210 nan 0.000 0.429 107 L N 5.261 126.397 121.223 -0.145 0.000 2.360 107 L HA 0.928 5.268 4.340 0.000 0.000 0.271 107 L C 0.697 177.535 176.870 -0.052 0.000 1.057 107 L CA -0.146 54.620 54.840 -0.123 0.000 0.803 107 L CB 1.335 43.354 42.059 -0.066 0.000 1.207 107 L HN 0.927 nan 8.230 nan 0.000 0.445 108 G N 0.703 109.546 108.800 0.071 0.000 2.949 108 G HA2 0.636 4.596 3.960 0.000 0.000 0.285 108 G HA3 0.636 4.596 3.960 0.000 0.000 0.285 108 G C -1.257 173.851 174.900 0.348 0.000 1.395 108 G CA -0.454 44.789 45.100 0.238 0.000 0.901 108 G HN 0.458 nan 8.290 nan 0.000 0.519 109 E N -0.022 120.280 120.200 0.169 0.000 2.191 109 E HA 0.389 4.739 4.350 0.000 0.000 0.274 109 E C -0.574 175.916 176.600 -0.183 0.000 0.948 109 E CA -0.747 55.654 56.400 0.002 0.000 0.802 109 E CB 2.289 31.962 29.700 -0.045 0.000 1.137 109 E HN 0.227 nan 8.360 nan 0.000 0.397 110 K N 2.322 122.552 120.400 -0.283 0.000 2.120 110 K HA 0.050 4.370 4.320 0.000 0.000 0.245 110 K C 0.463 176.914 176.600 -0.250 0.000 1.024 110 K CA 0.067 56.173 56.287 -0.301 0.000 0.906 110 K CB 0.257 32.699 32.500 -0.097 0.000 1.051 110 K HN 0.666 nan 8.250 nan 0.000 0.491 111 H N -1.414 117.554 119.070 -0.169 0.000 1.453 111 H HA -0.272 4.285 4.556 0.000 0.000 0.092 111 H C 0.474 175.763 175.328 -0.064 0.000 2.876 111 H CA 1.168 57.158 56.048 -0.096 0.000 1.899 111 H CB -1.315 28.401 29.762 -0.076 0.000 2.255 111 H HN 0.640 nan 8.280 nan 0.000 0.960 112 G N -0.707 108.069 108.800 -0.039 0.000 3.508 112 G HA2 0.572 4.532 3.960 0.000 0.000 0.172 112 G HA3 0.572 4.532 3.960 0.000 0.000 0.172 112 G C -0.022 174.873 174.900 -0.007 0.000 1.231 112 G CA 0.613 45.659 45.100 -0.089 0.000 1.218 112 G HN 0.960 nan 8.290 nan 0.000 0.709 113 K N 0.000 120.411 120.400 0.018 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.304 56.287 0.029 0.000 0.838 113 K CB 0.000 32.507 32.500 0.011 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543