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 2wrl_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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 E N 2.363 122.546 120.200 -0.028 0.000 2.537 2 E HA 0.710 5.060 4.350 -0.000 0.000 0.301 2 E C -1.901 174.572 176.600 -0.213 0.000 0.990 2 E CA -1.042 55.309 56.400 -0.082 0.000 0.828 2 E CB 0.980 30.650 29.700 -0.050 0.000 1.243 2 E HN 0.910 nan 8.360 nan 0.000 0.414 3 A N 2.982 125.655 122.820 -0.245 0.000 2.301 3 A HA 0.563 4.883 4.320 -0.000 0.000 0.312 3 A C -0.238 177.236 177.584 -0.184 0.000 1.182 3 A CA -0.624 51.207 52.037 -0.344 0.000 0.826 3 A CB 1.220 20.048 19.000 -0.287 0.000 1.134 3 A HN 0.617 nan 8.150 nan 0.000 0.501 4 K N 1.139 121.445 120.400 -0.156 0.000 2.240 4 K HA 0.760 5.080 4.320 -0.000 0.000 0.237 4 K C 0.349 176.915 176.600 -0.057 0.000 1.027 4 K CA 0.148 56.390 56.287 -0.076 0.000 0.937 4 K CB 1.406 33.877 32.500 -0.047 0.000 1.171 4 K HN 0.779 nan 8.250 nan 0.000 0.479 5 A N 0.887 123.682 122.820 -0.042 0.000 2.597 5 A HA 0.575 4.895 4.320 -0.000 0.000 0.191 5 A C -0.787 176.767 177.584 -0.050 0.000 1.336 5 A CA -0.356 51.655 52.037 -0.044 0.000 1.516 5 A CB 0.037 19.009 19.000 -0.046 0.000 1.849 5 A HN 0.719 nan 8.150 nan 0.000 0.640 6 I N -1.441 119.090 120.570 -0.065 0.000 7.121 6 I HA -0.012 4.158 4.170 -0.000 0.000 0.127 6 I C -0.450 175.622 176.117 -0.075 0.000 1.835 6 I CA 0.440 61.689 61.300 -0.084 0.000 2.037 6 I CB -0.776 37.171 38.000 -0.088 0.000 3.599 6 I HN 1.058 nan 8.210 nan 0.000 0.169 7 A N 7.620 130.397 122.820 -0.071 0.000 2.842 7 A HA 0.636 4.956 4.320 -0.000 0.000 0.339 7 A C 0.241 177.807 177.584 -0.030 0.000 1.177 7 A CA -0.561 51.442 52.037 -0.057 0.000 0.797 7 A CB 0.514 19.480 19.000 -0.056 0.000 1.094 7 A HN 0.626 nan 8.150 nan 0.000 0.474 8 R N 0.144 120.623 120.500 -0.034 0.000 2.801 8 R HA 0.220 4.560 4.340 -0.000 0.000 0.273 8 R C -0.617 175.846 176.300 0.271 0.000 1.080 8 R CA -0.255 55.892 56.100 0.079 0.000 1.197 8 R CB 0.068 30.259 30.300 -0.183 0.000 1.109 8 R HN 0.579 nan 8.270 nan 0.000 0.535 9 Y N -0.406 120.037 120.300 0.239 0.000 2.984 9 Y HA -0.210 4.340 4.550 -0.000 0.000 0.193 9 Y C 1.011 176.884 175.900 -0.046 0.000 1.413 9 Y CA 0.053 58.199 58.100 0.078 0.000 0.832 9 Y CB -1.726 36.759 38.460 0.041 0.000 1.314 9 Y HN 0.386 nan 8.280 nan 0.000 0.386 10 V N 0.331 120.239 119.914 -0.009 0.000 2.500 10 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 10 V C 1.674 177.626 176.094 -0.238 0.000 1.039 10 V CA 1.195 63.345 62.300 -0.250 0.000 1.053 10 V CB -0.138 31.416 31.823 -0.448 0.000 0.695 10 V HN 0.711 nan 8.190 nan 0.000 0.463 11 R N 0.068 120.480 120.500 -0.146 0.000 3.078 11 R HA -0.089 4.251 4.340 -0.000 0.000 0.264 11 R C -1.057 175.218 176.300 -0.040 0.000 1.049 11 R CA 0.496 56.552 56.100 -0.072 0.000 0.689 11 R CB -1.607 28.688 30.300 -0.007 0.000 1.286 11 R HN 0.580 nan 8.270 nan 0.000 0.390 12 I N -0.428 120.103 120.570 -0.065 0.000 2.828 12 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 12 I C -0.366 175.732 176.117 -0.032 0.000 1.459 12 I CA -0.438 60.862 61.300 0.001 0.000 1.015 12 I CB 2.134 40.178 38.000 0.073 0.000 1.345 12 I HN 0.230 nan 8.210 nan 0.000 0.449 13 S N 5.802 121.498 115.700 -0.007 0.000 2.562 13 S HA 0.316 4.786 4.470 -0.000 0.000 0.281 13 S C -1.898 172.687 174.600 -0.026 0.000 1.333 13 S CA -0.736 57.450 58.200 -0.023 0.000 1.052 13 S CB 1.221 64.415 63.200 -0.010 0.000 0.884 13 S HN 0.468 nan 8.310 nan 0.000 0.506 14 P HA -0.071 nan 4.420 nan 0.000 0.210 14 P C 1.358 178.650 177.300 -0.014 0.000 1.189 14 P CA 1.341 64.417 63.100 -0.041 0.000 0.920 14 P CB 0.034 31.703 31.700 -0.053 0.000 0.782 15 R N 0.005 120.500 120.500 -0.009 0.000 2.153 15 R HA -0.208 4.132 4.340 -0.000 0.000 0.252 15 R C 2.214 178.522 176.300 0.013 0.000 1.158 15 R CA 1.699 57.801 56.100 0.003 0.000 0.975 15 R CB -0.597 29.704 30.300 0.002 0.000 0.871 15 R HN 0.291 nan 8.270 nan 0.000 0.450 16 K N 0.038 120.447 120.400 0.015 0.000 2.002 16 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 16 K C 2.140 178.765 176.600 0.041 0.000 1.048 16 K CA 1.731 58.035 56.287 0.029 0.000 0.930 16 K CB -0.160 32.362 32.500 0.037 0.000 0.714 16 K HN 0.016 nan 8.250 nan 0.000 0.438 17 V N 1.385 121.324 119.914 0.041 0.000 2.270 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 17 V C 2.061 178.178 176.094 0.040 0.000 1.043 17 V CA 1.597 63.928 62.300 0.053 0.000 1.014 17 V CB -0.644 31.204 31.823 0.041 0.000 0.645 17 V HN 0.273 nan 8.190 nan 0.000 0.447 18 R N -0.220 120.296 120.500 0.026 0.000 2.228 18 R HA -0.255 4.085 4.340 -0.000 0.000 0.259 18 R C 2.097 178.417 176.300 0.033 0.000 1.183 18 R CA 1.502 57.619 56.100 0.028 0.000 1.002 18 R CB -0.742 29.573 30.300 0.025 0.000 0.879 18 R HN 0.325 nan 8.270 nan 0.000 0.467 19 L N 0.031 121.274 121.223 0.033 0.000 2.042 19 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 19 L C 2.378 179.270 176.870 0.037 0.000 1.076 19 L CA 1.576 56.437 54.840 0.034 0.000 0.749 19 L CB -0.484 41.595 42.059 0.033 0.000 0.893 19 L HN 0.155 nan 8.230 nan 0.000 0.432 20 V N -5.277 114.663 119.914 0.043 0.000 2.331 20 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 20 V C 2.169 178.287 176.094 0.040 0.000 1.034 20 V CA 1.016 63.343 62.300 0.045 0.000 1.027 20 V CB -1.036 30.820 31.823 0.054 0.000 0.667 20 V HN 0.090 nan 8.190 nan 0.000 0.457 21 V N 1.639 121.577 119.914 0.040 0.000 2.764 21 V HA -0.243 3.877 4.120 -0.000 0.000 0.261 21 V C 2.112 178.229 176.094 0.040 0.000 1.108 21 V CA 2.502 64.824 62.300 0.037 0.000 1.129 21 V CB -0.998 30.845 31.823 0.034 0.000 0.701 21 V HN 0.633 nan 8.190 nan 0.000 0.495 22 D N -1.512 118.911 120.400 0.038 0.000 2.388 22 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 22 D C 1.572 177.892 176.300 0.033 0.000 1.035 22 D CA 0.088 54.110 54.000 0.036 0.000 0.875 22 D CB 0.281 41.102 40.800 0.034 0.000 0.984 22 D HN 0.334 nan 8.370 nan 0.000 0.508 23 L N 1.055 122.299 121.223 0.034 0.000 2.552 23 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 23 L C 1.567 178.458 176.870 0.035 0.000 1.146 23 L CA 0.853 55.714 54.840 0.035 0.000 0.858 23 L CB -0.148 41.934 42.059 0.037 0.000 0.969 23 L HN 0.095 nan 8.230 nan 0.000 0.451 24 I N -4.615 115.975 120.570 0.033 0.000 4.323 24 I HA 0.200 4.370 4.170 -0.000 0.000 0.328 24 I C 1.137 177.270 176.117 0.027 0.000 1.310 24 I CA -0.495 60.824 61.300 0.031 0.000 1.186 24 I CB -0.256 37.759 38.000 0.025 0.000 1.130 24 I HN -0.080 nan 8.210 nan 0.000 0.411 25 R N 3.372 123.887 120.500 0.025 0.000 2.976 25 R HA 0.095 4.435 4.340 -0.000 0.000 0.354 25 R C 0.642 176.960 176.300 0.030 0.000 0.794 25 R CA 1.365 57.476 56.100 0.019 0.000 1.085 25 R CB -0.677 29.638 30.300 0.025 0.000 0.896 25 R HN 0.713 nan 8.270 nan 0.000 0.393 26 G N 3.346 112.161 108.800 0.025 0.000 2.356 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 26 G C -0.556 174.432 174.900 0.148 0.000 1.105 26 G CA -0.067 45.095 45.100 0.104 0.000 0.861 26 G HN 0.595 nan 8.290 nan 0.000 0.493 27 K N 0.069 120.548 120.400 0.132 0.000 2.502 27 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 27 K C 0.720 177.411 176.600 0.151 0.000 0.938 27 K CA -0.249 56.115 56.287 0.129 0.000 0.819 27 K CB 1.769 34.316 32.500 0.078 0.000 1.333 27 K HN 0.620 nan 8.250 nan 0.000 0.434 28 S N 1.605 117.390 115.700 0.143 0.000 2.561 28 S HA -0.081 4.389 4.470 -0.000 0.000 0.294 28 S C 1.137 175.797 174.600 0.099 0.000 1.294 28 S CA -0.369 57.913 58.200 0.137 0.000 1.055 28 S CB 0.406 63.661 63.200 0.092 0.000 0.819 28 S HN 0.643 nan 8.310 nan 0.000 0.503 29 L N 1.571 122.851 121.223 0.094 0.000 2.349 29 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 29 L C 2.226 179.125 176.870 0.048 0.000 1.130 29 L CA 1.965 56.839 54.840 0.057 0.000 0.791 29 L CB -1.043 41.045 42.059 0.049 0.000 0.918 29 L HN 1.008 nan 8.230 nan 0.000 0.444 30 E N -0.242 119.991 120.200 0.055 0.000 2.001 30 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 30 E C 1.884 178.514 176.600 0.050 0.000 0.994 30 E CA 1.440 57.869 56.400 0.048 0.000 0.815 30 E CB -0.167 29.561 29.700 0.047 0.000 0.770 30 E HN 0.641 nan 8.360 nan 0.000 0.453 31 E N 0.620 120.852 120.200 0.054 0.000 2.065 31 E HA -0.290 4.060 4.350 -0.000 0.000 0.201 31 E C 2.057 178.689 176.600 0.053 0.000 1.016 31 E CA 1.286 57.718 56.400 0.055 0.000 0.818 31 E CB -0.324 29.409 29.700 0.055 0.000 0.749 31 E HN 0.396 nan 8.360 nan 0.000 0.453 32 A N 1.600 124.449 122.820 0.048 0.000 1.863 32 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 32 A C 2.084 179.689 177.584 0.035 0.000 1.233 32 A CA 2.376 54.436 52.037 0.038 0.000 0.655 32 A CB -0.853 18.163 19.000 0.027 0.000 0.839 32 A HN 0.164 nan 8.150 nan 0.000 0.454 33 R N -0.586 119.932 120.500 0.030 0.000 2.154 33 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 33 R C 1.827 178.149 176.300 0.038 0.000 1.155 33 R CA 1.766 57.878 56.100 0.021 0.000 0.979 33 R CB -0.455 29.856 30.300 0.018 0.000 0.869 33 R HN 0.665 nan 8.270 nan 0.000 0.452 34 N N -0.162 118.579 118.700 0.069 0.000 2.300 34 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 34 N C 1.430 177.026 175.510 0.144 0.000 1.016 34 N CA 0.760 53.886 53.050 0.126 0.000 0.876 34 N CB 0.022 38.579 38.487 0.117 0.000 0.979 34 N HN 0.060 nan 8.380 nan 0.000 0.432 35 I N 0.988 121.614 120.570 0.092 0.000 2.094 35 I HA -0.146 4.024 4.170 -0.000 0.000 0.234 35 I C 1.998 178.160 176.117 0.075 0.000 1.063 35 I CA 1.048 62.399 61.300 0.085 0.000 1.328 35 I CB -1.277 36.759 38.000 0.060 0.000 1.058 35 I HN 0.114 nan 8.210 nan 0.000 0.400 36 L N 0.158 121.407 121.223 0.043 0.000 2.261 36 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 36 L C 2.635 179.497 176.870 -0.013 0.000 1.114 36 L CA 0.903 55.756 54.840 0.020 0.000 0.777 36 L CB -0.874 41.188 42.059 0.005 0.000 0.910 36 L HN 0.274 nan 8.230 nan 0.000 0.440 37 R N 1.046 121.533 120.500 -0.022 0.000 2.070 37 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 37 R C 0.391 176.510 176.300 -0.301 0.000 1.138 37 R CA 1.668 57.665 56.100 -0.171 0.000 0.936 37 R CB -0.462 29.758 30.300 -0.134 0.000 0.839 37 R HN 0.272 nan 8.270 nan 0.000 0.429 38 Y N 0.114 120.423 120.300 0.016 0.000 2.806 38 Y HA 0.396 4.946 4.550 -0.000 0.000 0.364 38 Y C -0.754 175.155 175.900 0.015 0.000 1.101 38 Y CA -0.414 57.695 58.100 0.014 0.000 1.256 38 Y CB 1.040 39.507 38.460 0.012 0.000 1.363 38 Y HN -0.115 nan 8.280 nan 0.000 0.592 39 T N 0.822 115.437 114.554 0.102 0.000 2.881 39 T HA 0.163 4.513 4.350 -0.000 0.000 0.291 39 T C -0.262 174.470 174.700 0.053 0.000 0.990 39 T CA -0.900 61.247 62.100 0.078 0.000 0.976 39 T CB 0.479 69.384 68.868 0.062 0.000 0.970 39 T HN 0.212 nan 8.240 nan 0.000 0.438 40 N N 4.244 122.975 118.700 0.051 0.000 2.671 40 N HA 0.208 4.948 4.740 -0.000 0.000 0.274 40 N C -0.696 174.832 175.510 0.030 0.000 1.188 40 N CA 0.166 53.238 53.050 0.036 0.000 1.065 40 N CB 0.050 38.558 38.487 0.035 0.000 1.415 40 N HN 0.249 nan 8.380 nan 0.000 0.511 41 K N 0.477 120.894 120.400 0.028 0.000 2.579 41 K HA 0.096 4.416 4.320 -0.000 0.000 0.257 41 K C 0.223 176.842 176.600 0.033 0.000 0.950 41 K CA -0.491 55.816 56.287 0.034 0.000 0.862 41 K CB 1.296 33.825 32.500 0.047 0.000 1.317 41 K HN 0.233 nan 8.250 nan 0.000 0.436 42 R N 1.171 121.687 120.500 0.026 0.000 2.355 42 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 42 R C 1.243 177.592 176.300 0.082 0.000 1.107 42 R CA 1.975 58.078 56.100 0.005 0.000 1.021 42 R CB -0.061 30.245 30.300 0.010 0.000 0.852 42 R HN 0.770 nan 8.270 nan 0.000 0.475 43 G N 0.030 108.903 108.800 0.123 0.000 2.396 43 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 43 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 43 G C 1.440 176.442 174.900 0.170 0.000 1.166 43 G CA 0.561 45.775 45.100 0.190 0.000 0.793 43 G HN 0.413 nan 8.290 nan 0.000 0.533 44 A N 0.857 123.738 122.820 0.103 0.000 1.859 44 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 44 A C 2.110 179.739 177.584 0.075 0.000 1.242 44 A CA 2.220 54.301 52.037 0.074 0.000 0.661 44 A CB -1.376 17.653 19.000 0.049 0.000 0.842 44 A HN 0.663 nan 8.150 nan 0.000 0.455 45 Y N -0.487 119.767 120.300 -0.077 0.000 2.024 45 Y HA -0.378 4.172 4.550 0.000 0.000 0.257 45 Y C 2.036 177.901 175.900 -0.058 0.000 1.233 45 Y CA 2.690 60.705 58.100 -0.142 0.000 1.087 45 Y CB -0.921 37.349 38.460 -0.316 0.000 0.905 45 Y HN 0.281 nan 8.280 nan 0.000 0.503 46 F N -0.539 119.422 119.950 0.018 0.000 2.095 46 F HA -0.212 4.315 4.527 0.000 0.000 0.298 46 F C 2.514 178.234 175.800 -0.134 0.000 1.104 46 F CA 1.667 59.606 58.000 -0.101 0.000 1.232 46 F CB -1.286 37.766 39.000 0.086 0.000 0.987 46 F HN -0.038 nan 8.300 nan 0.000 0.475 47 V N -0.535 119.461 119.914 0.136 0.000 3.078 47 V HA -0.185 3.935 4.120 -0.000 0.000 0.265 47 V C 2.195 178.281 176.094 -0.013 0.000 1.122 47 V CA 1.361 63.690 62.300 0.049 0.000 1.141 47 V CB -1.136 30.720 31.823 0.055 0.000 0.735 47 V HN 0.349 nan 8.190 nan 0.000 0.498 48 A N 0.138 122.921 122.820 -0.062 0.000 1.901 48 A HA -0.049 4.271 4.320 -0.000 0.000 0.210 48 A C 2.212 179.721 177.584 -0.125 0.000 1.208 48 A CA 1.177 53.163 52.037 -0.086 0.000 0.644 48 A CB -0.306 18.636 19.000 -0.096 0.000 0.863 48 A HN 0.449 nan 8.150 nan 0.000 0.454 49 K N -0.080 120.184 120.400 -0.226 0.000 2.152 49 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 49 K C 1.675 178.210 176.600 -0.108 0.000 1.048 49 K CA 1.713 57.864 56.287 -0.226 0.000 0.933 49 K CB -0.276 31.983 32.500 -0.402 0.000 0.721 49 K HN 0.207 nan 8.250 nan 0.000 0.447 50 V N 0.790 120.660 119.914 -0.073 0.000 2.535 50 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 50 V C 1.919 177.986 176.094 -0.045 0.000 1.045 50 V CA 1.093 63.365 62.300 -0.047 0.000 1.058 50 V CB -0.216 31.586 31.823 -0.035 0.000 0.689 50 V HN 0.474 nan 8.190 nan 0.000 0.461 51 L N 0.091 121.286 121.223 -0.045 0.000 2.083 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 51 L C 2.352 179.200 176.870 -0.036 0.000 1.083 51 L CA 2.370 57.187 54.840 -0.038 0.000 0.752 51 L CB -0.758 41.282 42.059 -0.031 0.000 0.899 51 L HN 0.411 nan 8.230 nan 0.000 0.433 52 E N -0.589 119.586 120.200 -0.041 0.000 2.158 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 52 E C 2.301 178.886 176.600 -0.026 0.000 0.982 52 E CA 1.058 57.439 56.400 -0.032 0.000 0.823 52 E CB -0.017 29.661 29.700 -0.037 0.000 0.766 52 E HN 0.389 nan 8.360 nan 0.000 0.468 53 S N -0.885 114.796 115.700 -0.031 0.000 2.515 53 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 53 S C 1.727 176.315 174.600 -0.021 0.000 0.987 53 S CA 0.938 59.124 58.200 -0.023 0.000 0.936 53 S CB -0.036 63.148 63.200 -0.026 0.000 0.766 53 S HN 0.298 nan 8.310 nan 0.000 0.528 54 A N 0.038 122.841 122.820 -0.028 0.000 2.115 54 A HA 0.671 4.991 4.320 -0.000 0.000 0.211 54 A C 2.145 179.712 177.584 -0.029 0.000 1.169 54 A CA 0.812 52.829 52.037 -0.034 0.000 0.787 54 A CB -0.584 18.390 19.000 -0.044 0.000 0.858 54 A HN 0.629 nan 8.150 nan 0.000 0.474 55 A N -0.283 122.525 122.820 -0.019 0.000 1.984 55 A HA 0.466 4.786 4.320 -0.000 0.000 0.214 55 A C 2.307 179.893 177.584 0.004 0.000 1.173 55 A CA 1.297 53.330 52.037 -0.007 0.000 0.673 55 A CB -0.621 18.376 19.000 -0.004 0.000 0.830 55 A HN 0.749 nan 8.150 nan 0.000 0.453 56 A N 1.123 123.945 122.820 0.003 0.000 1.841 56 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 56 A C 1.698 179.298 177.584 0.027 0.000 1.195 56 A CA 1.535 53.579 52.037 0.012 0.000 0.611 56 A CB -0.973 18.031 19.000 0.006 0.000 0.835 56 A HN 0.660 nan 8.150 nan 0.000 0.443 57 N N 0.021 118.738 118.700 0.028 0.000 2.651 57 N HA -0.016 4.724 4.740 -0.000 0.000 0.193 57 N C 1.488 177.056 175.510 0.097 0.000 1.149 57 N CA 0.460 53.549 53.050 0.065 0.000 0.933 57 N CB -0.096 38.423 38.487 0.053 0.000 0.974 57 N HN 0.569 nan 8.380 nan 0.000 0.448 58 A N 0.359 123.207 122.820 0.047 0.000 1.881 58 A HA 0.083 4.403 4.320 -0.000 0.000 0.210 58 A C 1.661 179.290 177.584 0.076 0.000 1.239 58 A CA 0.387 52.450 52.037 0.043 0.000 0.629 58 A CB -0.090 18.913 19.000 0.005 0.000 0.906 58 A HN 0.097 nan 8.150 nan 0.000 0.460 59 V N 1.680 121.626 119.914 0.053 0.000 3.350 59 V HA 0.067 4.187 4.120 -0.000 0.000 0.354 59 V C 1.019 177.140 176.094 0.045 0.000 1.257 59 V CA 0.960 63.288 62.300 0.047 0.000 1.323 59 V CB -1.175 30.668 31.823 0.034 0.000 1.201 59 V HN 0.677 nan 8.190 nan 0.000 0.447 60 N N 0.056 118.793 118.700 0.062 0.000 2.994 60 N HA 0.042 4.782 4.740 -0.000 0.000 0.287 60 N C 1.235 176.771 175.510 0.043 0.000 0.846 60 N CA 0.516 53.593 53.050 0.046 0.000 1.256 60 N CB 0.268 38.779 38.487 0.040 0.000 1.330 60 N HN 0.333 nan 8.380 nan 0.000 1.205 61 N N -0.861 117.888 118.700 0.082 0.000 2.300 61 N HA -0.045 4.696 4.740 -0.000 0.000 0.179 61 N C 0.147 175.566 175.510 -0.152 0.000 1.016 61 N CA 0.855 53.901 53.050 -0.007 0.000 0.876 61 N CB 0.178 38.694 38.487 0.047 0.000 0.979 61 N HN 0.334 nan 8.380 nan 0.000 0.432 62 H N 0.095 119.168 119.070 0.006 0.000 2.784 62 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 62 H C -0.789 174.546 175.328 0.012 0.000 1.112 62 H CA -0.547 55.506 56.048 0.009 0.000 1.162 62 H CB -0.017 29.751 29.762 0.010 0.000 1.586 62 H HN 0.169 nan 8.280 nan 0.000 0.548 63 D N 1.397 121.864 120.400 0.113 0.000 6.201 63 D HA -0.269 4.371 4.640 -0.000 0.000 0.184 63 D C 0.159 176.503 176.300 0.072 0.000 1.039 63 D CA 0.731 54.773 54.000 0.071 0.000 0.988 63 D CB -0.226 40.598 40.800 0.040 0.000 1.295 63 D HN 0.495 nan 8.370 nan 0.000 0.734 64 M N 1.565 121.205 119.600 0.068 0.000 2.416 64 M HA 0.170 4.650 4.480 -0.000 0.000 0.337 64 M C 0.013 176.344 176.300 0.052 0.000 1.074 64 M CA -0.778 54.559 55.300 0.062 0.000 0.968 64 M CB 0.540 33.180 32.600 0.067 0.000 1.472 64 M HN 0.409 nan 8.290 nan 0.000 0.539 65 L N 1.673 122.922 121.223 0.045 0.000 2.626 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.619 65 L C 0.871 177.767 176.870 0.043 0.000 1.001 65 L CA 0.684 55.547 54.840 0.038 0.000 1.326 65 L CB -0.394 41.687 42.059 0.036 0.000 1.890 65 L HN 0.581 nan 8.230 nan 0.000 0.909 66 E N 2.525 122.747 120.200 0.038 0.000 2.049 66 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 66 E C 0.943 177.570 176.600 0.045 0.000 1.007 66 E CA 2.056 58.480 56.400 0.039 0.000 0.809 66 E CB 0.065 29.783 29.700 0.031 0.000 0.749 66 E HN 0.879 nan 8.360 nan 0.000 0.450 67 D N -0.008 120.415 120.400 0.038 0.000 2.280 67 D HA -0.198 4.442 4.640 -0.000 0.000 0.206 67 D C 0.936 177.265 176.300 0.049 0.000 0.988 67 D CA 0.995 55.018 54.000 0.038 0.000 0.886 67 D CB -0.239 40.577 40.800 0.027 0.000 0.914 67 D HN 0.231 nan 8.370 nan 0.000 0.473 68 R N 0.088 120.622 120.500 0.058 0.000 2.831 68 R HA 0.323 4.663 4.340 -0.000 0.000 0.337 68 R C -0.113 176.256 176.300 0.115 0.000 1.200 68 R CA -0.179 55.964 56.100 0.072 0.000 1.088 68 R CB 0.346 30.682 30.300 0.061 0.000 1.397 68 R HN 0.079 nan 8.270 nan 0.000 0.581 69 L N 1.040 122.339 121.223 0.127 0.000 2.325 69 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 69 L C -0.520 176.502 176.870 0.254 0.000 1.023 69 L CA -1.136 53.807 54.840 0.172 0.000 0.811 69 L CB 1.146 43.260 42.059 0.091 0.000 1.249 69 L HN 0.170 nan 8.230 nan 0.000 0.431 70 Y N -0.107 120.200 120.300 0.011 0.000 2.592 70 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 70 Y C -1.185 174.719 175.900 0.007 0.000 1.136 70 Y CA -1.510 56.597 58.100 0.011 0.000 1.042 70 Y CB 1.081 39.547 38.460 0.011 0.000 1.325 70 Y HN 0.089 nan 8.280 nan 0.000 0.457 71 V N 5.109 124.861 119.914 -0.270 0.000 2.403 71 V HA 0.031 4.151 4.120 -0.000 0.000 0.265 71 V C 1.182 176.914 176.094 -0.604 0.000 1.034 71 V CA 0.165 62.260 62.300 -0.342 0.000 1.036 71 V CB 0.430 32.178 31.823 -0.124 0.000 1.032 71 V HN 0.969 nan 8.190 nan 0.000 0.478 72 K N 4.361 124.295 120.400 -0.776 0.000 1.963 72 K HA 0.090 4.410 4.320 -0.000 0.000 0.216 72 K C 0.714 177.180 176.600 -0.224 0.000 1.045 72 K CA 1.514 57.428 56.287 -0.622 0.000 0.954 72 K CB 0.069 32.339 32.500 -0.383 0.000 0.732 72 K HN 0.761 nan 8.250 nan 0.000 0.442 73 A N -0.393 122.340 122.820 -0.146 0.000 2.475 73 A HA 0.729 5.049 4.320 -0.000 0.000 0.301 73 A C -1.575 176.017 177.584 0.014 0.000 1.059 73 A CA -0.477 51.523 52.037 -0.062 0.000 0.710 73 A CB 2.035 20.986 19.000 -0.082 0.000 1.288 73 A HN 0.439 nan 8.150 nan 0.000 0.408 74 A N 0.503 123.371 122.820 0.081 0.000 2.515 74 A HA 1.026 5.346 4.320 -0.000 0.000 0.296 74 A C -1.212 176.583 177.584 0.352 0.000 1.094 74 A CA -0.412 51.745 52.037 0.199 0.000 0.718 74 A CB 1.375 20.424 19.000 0.082 0.000 1.307 74 A HN 2.302 nan 8.150 nan 0.000 0.408 75 Y N -2.648 117.644 120.300 -0.013 0.000 2.786 75 Y HA 0.562 5.112 4.550 -0.000 0.000 0.365 75 Y C -1.790 174.112 175.900 0.004 0.000 1.171 75 Y CA -1.411 56.687 58.100 -0.004 0.000 1.214 75 Y CB 0.536 38.994 38.460 -0.004 0.000 1.411 75 Y HN 1.412 nan 8.280 nan 0.000 0.485 76 V N 3.227 123.100 119.914 -0.070 0.000 2.488 76 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 76 V C -1.335 174.708 176.094 -0.085 0.000 1.027 76 V CA -0.317 61.887 62.300 -0.159 0.000 0.862 76 V CB 1.169 32.941 31.823 -0.086 0.000 1.008 76 V HN 0.871 nan 8.190 nan 0.000 0.428 77 D N 4.342 124.680 120.400 -0.104 0.000 2.304 77 D HA 0.242 4.882 4.640 -0.000 0.000 0.247 77 D C -0.041 176.187 176.300 -0.120 0.000 1.089 77 D CA 0.124 54.103 54.000 -0.036 0.000 0.910 77 D CB 1.991 42.812 40.800 0.036 0.000 1.199 77 D HN 0.834 nan 8.370 nan 0.000 0.426 78 E N 0.364 120.484 120.200 -0.134 0.000 2.343 78 E HA 0.452 4.802 4.350 -0.000 0.000 0.269 78 E C -0.124 176.250 176.600 -0.377 0.000 1.047 78 E CA -0.680 55.587 56.400 -0.221 0.000 0.874 78 E CB 0.855 30.472 29.700 -0.138 0.000 1.033 78 E HN 0.442 nan 8.360 nan 0.000 0.409 79 G N 2.794 111.279 108.800 -0.525 0.000 2.601 79 G HA2 0.386 4.346 3.960 -0.000 0.000 0.317 79 G HA3 0.386 4.346 3.960 -0.000 0.000 0.317 79 G C -2.430 172.274 174.900 -0.326 0.000 1.246 79 G CA -1.496 43.229 45.100 -0.624 0.000 1.012 79 G HN 0.567 nan 8.290 nan 0.000 0.494 80 P HA 0.183 nan 4.420 nan 0.000 0.260 80 P C 0.047 177.232 177.300 -0.192 0.000 1.185 80 P CA 0.257 63.240 63.100 -0.196 0.000 0.763 80 P CB 0.569 32.150 31.700 -0.197 0.000 0.776 81 A N 4.852 127.591 122.820 -0.134 0.000 2.371 81 A HA 0.374 4.694 4.320 -0.000 0.000 0.257 81 A C 0.015 177.545 177.584 -0.090 0.000 1.089 81 A CA -0.428 51.544 52.037 -0.109 0.000 0.794 81 A CB -0.108 18.844 19.000 -0.081 0.000 1.029 81 A HN 0.492 nan 8.150 nan 0.000 0.488 82 L N 3.138 124.315 121.223 -0.077 0.000 2.257 82 L HA 0.292 4.632 4.340 -0.000 0.000 0.290 82 L C 0.322 177.168 176.870 -0.040 0.000 1.044 82 L CA -0.085 54.721 54.840 -0.057 0.000 0.810 82 L CB 0.825 42.854 42.059 -0.050 0.000 1.193 82 L HN 0.487 nan 8.230 nan 0.000 0.425 83 K N 4.490 124.869 120.400 -0.034 0.000 2.270 83 K HA 0.534 4.854 4.320 -0.000 0.000 0.276 83 K C -0.202 176.386 176.600 -0.019 0.000 1.023 83 K CA -0.432 55.840 56.287 -0.025 0.000 0.955 83 K CB 1.088 33.575 32.500 -0.022 0.000 0.975 83 K HN 0.381 nan 8.250 nan 0.000 0.471 84 R N 0.633 121.124 120.500 -0.016 0.000 2.707 84 R HA 0.388 4.728 4.340 -0.000 0.000 0.272 84 R C -0.976 175.318 176.300 -0.010 0.000 1.011 84 R CA -0.954 55.139 56.100 -0.012 0.000 0.893 84 R CB 1.488 31.781 30.300 -0.011 0.000 1.233 84 R HN 0.280 nan 8.270 nan 0.000 0.464 85 V N 2.746 122.655 119.914 -0.007 0.000 2.481 85 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 85 V C -0.377 175.714 176.094 -0.005 0.000 1.042 85 V CA -0.733 61.564 62.300 -0.006 0.000 0.928 85 V CB 1.584 33.404 31.823 -0.005 0.000 0.986 85 V HN 0.471 nan 8.190 nan 0.000 0.462 86 L N 8.659 129.879 121.223 -0.005 0.000 2.342 86 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 86 L C -2.637 174.231 176.870 -0.004 0.000 0.997 86 L CA -2.045 52.793 54.840 -0.004 0.000 0.838 86 L CB 1.789 43.845 42.059 -0.005 0.000 1.224 86 L HN 0.381 nan 8.230 nan 0.000 0.416 87 P HA 0.305 nan 4.420 nan 0.000 0.270 87 P C -0.859 176.440 177.300 -0.003 0.000 1.242 87 P CA -0.224 62.874 63.100 -0.003 0.000 0.768 87 P CB 0.616 32.314 31.700 -0.002 0.000 0.820 88 R N 2.793 123.291 120.500 -0.003 0.000 2.607 88 R HA 0.720 5.060 4.340 -0.000 0.000 0.261 88 R C 0.047 176.345 176.300 -0.002 0.000 1.051 88 R CA -1.015 55.084 56.100 -0.002 0.000 1.110 88 R CB 0.264 30.562 30.300 -0.003 0.000 1.158 88 R HN 0.440 nan 8.270 nan 0.000 0.543 89 A N 1.388 124.206 122.820 -0.002 0.000 2.483 89 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 89 A C -0.182 177.401 177.584 -0.002 0.000 1.070 89 A CA 0.168 52.204 52.037 -0.002 0.000 0.770 89 A CB -0.017 18.982 19.000 -0.002 0.000 1.008 89 A HN 0.783 nan 8.150 nan 0.000 0.497 90 R N 0.291 120.790 120.500 -0.002 0.000 3.656 90 R HA -0.181 4.159 4.340 -0.000 0.000 0.297 90 R C 0.854 177.153 176.300 -0.002 0.000 1.166 90 R CA 0.832 56.931 56.100 -0.001 0.000 0.799 90 R CB -2.298 28.001 30.300 -0.001 0.000 1.285 90 R HN 2.512 nan 8.270 nan 0.000 0.477 91 G N 0.576 109.375 108.800 -0.002 0.000 2.350 91 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.298 91 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.298 91 G C 0.581 175.480 174.900 -0.002 0.000 1.037 91 G CA 0.837 45.936 45.100 -0.002 0.000 1.074 91 G HN 0.576 nan 8.290 nan 0.000 0.511 92 R N 0.788 121.286 120.500 -0.002 0.000 2.087 92 R HA 0.499 4.839 4.340 -0.000 0.000 0.216 92 R C 1.608 177.906 176.300 -0.003 0.000 1.114 92 R CA 1.245 57.343 56.100 -0.002 0.000 1.002 92 R CB -0.073 30.225 30.300 -0.003 0.000 0.903 92 R HN 1.924 nan 8.270 nan 0.000 0.445 93 A N 2.266 125.084 122.820 -0.003 0.000 1.758 93 A HA -0.119 4.201 4.320 -0.000 0.000 0.226 93 A C -1.447 176.134 177.584 -0.004 0.000 1.327 93 A CA 0.642 52.677 52.037 -0.004 0.000 0.681 93 A CB -1.329 17.669 19.000 -0.003 0.000 1.173 93 A HN 0.482 nan 8.150 nan 0.000 0.234 94 D N 1.002 121.399 120.400 -0.005 0.000 2.163 94 D HA 0.615 5.255 4.640 -0.000 0.000 0.248 94 D C 0.797 177.094 176.300 -0.007 0.000 1.035 94 D CA 0.301 54.297 54.000 -0.005 0.000 0.872 94 D CB 1.326 42.123 40.800 -0.005 0.000 1.183 94 D HN 0.967 nan 8.370 nan 0.000 0.445 95 I N -0.775 119.790 120.570 -0.008 0.000 2.312 95 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 95 I C -0.254 175.856 176.117 -0.011 0.000 1.008 95 I CA -0.779 60.515 61.300 -0.009 0.000 1.226 95 I CB 1.129 39.123 38.000 -0.011 0.000 1.371 95 I HN 0.206 nan 8.210 nan 0.000 0.468 96 I N 6.688 127.252 120.570 -0.011 0.000 2.331 96 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 96 I C -0.199 175.908 176.117 -0.016 0.000 0.998 96 I CA -0.558 60.734 61.300 -0.012 0.000 1.267 96 I CB 0.626 38.620 38.000 -0.010 0.000 1.386 96 I HN 0.670 nan 8.210 nan 0.000 0.476 97 K N 8.315 128.703 120.400 -0.020 0.000 2.273 97 K HA 0.236 4.556 4.320 -0.000 0.000 0.287 97 K C -0.671 175.911 176.600 -0.029 0.000 1.089 97 K CA -0.593 55.678 56.287 -0.027 0.000 0.909 97 K CB 0.539 33.021 32.500 -0.031 0.000 1.123 97 K HN 0.438 nan 8.250 nan 0.000 0.473 98 K N 4.639 125.021 120.400 -0.031 0.000 2.171 98 K HA 0.106 4.426 4.320 -0.000 0.000 0.274 98 K C 0.446 177.018 176.600 -0.048 0.000 1.110 98 K CA -0.275 55.994 56.287 -0.030 0.000 0.952 98 K CB 0.284 32.770 32.500 -0.023 0.000 1.309 98 K HN 0.299 nan 8.250 nan 0.000 0.414 99 R N 0.653 121.123 120.500 -0.050 0.000 2.971 99 R HA 0.054 4.394 4.340 -0.000 0.000 0.278 99 R C 0.865 177.109 176.300 -0.093 0.000 1.022 99 R CA 0.392 56.449 56.100 -0.072 0.000 1.187 99 R CB 0.117 30.380 30.300 -0.061 0.000 1.126 99 R HN 0.526 nan 8.270 nan 0.000 0.510 100 T N -1.482 112.993 114.554 -0.132 0.000 2.769 100 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 100 T C -1.421 173.149 174.700 -0.216 0.000 1.400 100 T CA -0.470 61.530 62.100 -0.166 0.000 1.007 100 T CB 1.313 70.058 68.868 -0.206 0.000 1.392 100 T HN 0.521 nan 8.240 nan 0.000 0.500 101 S N 0.073 115.639 115.700 -0.223 0.000 2.596 101 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 101 S C -1.817 172.698 174.600 -0.142 0.000 1.155 101 S CA -0.822 57.230 58.200 -0.246 0.000 0.827 101 S CB 1.296 64.400 63.200 -0.161 0.000 1.130 101 S HN 0.794 nan 8.310 nan 0.000 0.467 102 H N 0.604 119.617 119.070 -0.094 0.000 2.786 102 H HA 0.446 5.002 4.556 0.000 0.000 0.284 102 H C -0.857 174.376 175.328 -0.159 0.000 1.104 102 H CA -0.542 55.450 56.048 -0.094 0.000 1.339 102 H CB 0.565 30.285 29.762 -0.071 0.000 1.427 102 H HN 0.348 nan 8.280 nan 0.000 0.497 103 I N 3.491 124.034 120.570 -0.045 0.000 2.337 103 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 103 I C 0.113 176.138 176.117 -0.152 0.000 1.046 103 I CA -0.025 61.209 61.300 -0.111 0.000 1.324 103 I CB 0.948 38.901 38.000 -0.079 0.000 1.409 103 I HN 0.481 nan 8.210 nan 0.000 0.494 104 T N 5.965 120.356 114.554 -0.271 0.000 2.823 104 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 104 T C -0.197 174.433 174.700 -0.116 0.000 0.998 104 T CA -0.549 61.396 62.100 -0.259 0.000 0.994 104 T CB 2.137 70.697 68.868 -0.515 0.000 0.960 104 T HN 0.260 nan 8.240 nan 0.000 0.448 105 V N 3.801 123.691 119.914 -0.041 0.000 2.925 105 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 105 V C -0.662 175.426 176.094 -0.009 0.000 1.104 105 V CA -1.138 61.157 62.300 -0.007 0.000 0.954 105 V CB 1.852 33.656 31.823 -0.032 0.000 1.022 105 V HN 0.946 nan 8.190 nan 0.000 0.427 106 I N 2.111 122.665 120.570 -0.027 0.000 2.649 106 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 106 I C -1.315 174.713 176.117 -0.148 0.000 1.222 106 I CA -0.706 60.553 61.300 -0.068 0.000 1.046 106 I CB 1.841 39.819 38.000 -0.036 0.000 1.272 106 I HN 0.273 nan 8.210 nan 0.000 0.425 107 L N 4.318 125.442 121.223 -0.165 0.000 2.687 107 L HA 1.019 5.359 4.340 -0.000 0.000 0.252 107 L C 0.699 177.441 176.870 -0.214 0.000 1.115 107 L CA -0.540 54.147 54.840 -0.255 0.000 0.893 107 L CB 0.368 42.339 42.059 -0.147 0.000 1.670 107 L HN 0.964 nan 8.230 nan 0.000 0.531 108 G N -1.044 107.679 108.800 -0.128 0.000 2.550 108 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 108 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 108 G C -1.231 173.907 174.900 0.397 0.000 1.402 108 G CA -0.403 44.811 45.100 0.189 0.000 0.784 108 G HN 0.587 nan 8.290 nan 0.000 0.482 109 E N 0.415 120.775 120.200 0.266 0.000 2.322 109 E HA 0.453 4.803 4.350 -0.000 0.000 0.257 109 E C -0.195 176.425 176.600 0.033 0.000 1.155 109 E CA -0.417 56.073 56.400 0.151 0.000 0.936 109 E CB 1.047 30.799 29.700 0.086 0.000 1.130 109 E HN 0.249 nan 8.360 nan 0.000 0.465 110 K N 0.191 120.589 120.400 -0.002 0.000 2.959 110 K HA 0.174 4.494 4.320 -0.000 0.000 0.336 110 K C 0.703 177.276 176.600 -0.046 0.000 0.984 110 K CA -0.318 55.930 56.287 -0.066 0.000 1.325 110 K CB -0.823 31.730 32.500 0.088 0.000 1.390 110 K HN 0.483 nan 8.250 nan 0.000 0.615 111 H N -0.886 118.122 119.070 -0.103 0.000 2.815 111 H HA 0.028 4.584 4.556 -0.000 0.000 0.389 111 H C 1.382 176.684 175.328 -0.044 0.000 1.585 111 H CA 1.040 57.044 56.048 -0.073 0.000 1.472 111 H CB -0.218 29.511 29.762 -0.055 0.000 1.519 111 H HN 0.676 nan 8.280 nan 0.000 0.603 112 G N -0.525 108.336 108.800 0.102 0.000 2.542 112 G HA2 0.277 4.237 3.960 -0.000 0.000 0.211 112 G HA3 0.277 4.237 3.960 -0.000 0.000 0.211 112 G C 0.689 175.620 174.900 0.051 0.000 1.702 112 G CA 0.329 45.460 45.100 0.052 0.000 0.935 112 G HN 0.781 nan 8.290 nan 0.000 0.509 113 K N 0.000 120.423 120.400 0.039 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.301 56.287 0.023 0.000 0.838 113 K CB 0.000 32.510 32.500 0.017 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543