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 2xtg_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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 E N 2.478 122.719 120.200 0.067 0.000 2.422 2 E HA 0.723 5.073 4.350 -0.000 0.000 0.289 2 E C -1.907 174.612 176.600 -0.135 0.000 0.985 2 E CA -1.100 55.300 56.400 -0.001 0.000 0.812 2 E CB 1.189 30.892 29.700 0.004 0.000 1.226 2 E HN 0.895 nan 8.360 nan 0.000 0.419 3 A N 3.005 125.690 122.820 -0.225 0.000 2.274 3 A HA 0.500 4.820 4.320 -0.000 0.000 0.309 3 A C -0.244 177.212 177.584 -0.213 0.000 1.226 3 A CA -0.612 51.178 52.037 -0.413 0.000 0.853 3 A CB 1.029 19.799 19.000 -0.383 0.000 1.146 3 A HN 0.583 nan 8.150 nan 0.000 0.518 4 K N 1.432 121.721 120.400 -0.184 0.000 2.148 4 K HA 0.741 5.061 4.320 -0.000 0.000 0.239 4 K C 0.400 176.962 176.600 -0.063 0.000 1.018 4 K CA 0.191 56.432 56.287 -0.078 0.000 0.923 4 K CB 1.361 33.840 32.500 -0.035 0.000 1.117 4 K HN 0.780 nan 8.250 nan 0.000 0.477 5 A N 1.204 123.998 122.820 -0.042 0.000 2.597 5 A HA 0.573 4.892 4.320 -0.000 0.000 0.191 5 A C -0.789 176.764 177.584 -0.052 0.000 1.336 5 A CA -0.402 51.608 52.037 -0.045 0.000 1.516 5 A CB 0.085 19.057 19.000 -0.046 0.000 1.849 5 A HN 0.721 nan 8.150 nan 0.000 0.640 6 I N -1.384 119.146 120.570 -0.068 0.000 7.121 6 I HA -0.027 4.143 4.170 -0.000 0.000 0.127 6 I C -0.414 175.651 176.117 -0.086 0.000 1.835 6 I CA 0.425 61.672 61.300 -0.090 0.000 2.037 6 I CB -0.848 37.095 38.000 -0.094 0.000 3.599 6 I HN 1.026 nan 8.210 nan 0.000 0.169 7 A N 7.630 130.398 122.820 -0.087 0.000 2.802 7 A HA 0.625 4.944 4.320 -0.000 0.000 0.344 7 A C 0.327 177.877 177.584 -0.056 0.000 1.215 7 A CA -0.556 51.434 52.037 -0.079 0.000 0.821 7 A CB 0.480 19.427 19.000 -0.088 0.000 1.099 7 A HN 0.618 nan 8.150 nan 0.000 0.479 8 R N 0.179 120.642 120.500 -0.062 0.000 2.827 8 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 8 R C -0.611 175.822 176.300 0.222 0.000 1.048 8 R CA -0.159 55.949 56.100 0.013 0.000 1.173 8 R CB 0.053 30.211 30.300 -0.237 0.000 1.070 8 R HN 0.586 nan 8.270 nan 0.000 0.498 9 Y N -0.140 120.299 120.300 0.231 0.000 2.984 9 Y HA -0.208 4.342 4.550 0.000 0.000 0.193 9 Y C 1.068 176.944 175.900 -0.041 0.000 1.413 9 Y CA 0.166 58.309 58.100 0.073 0.000 0.832 9 Y CB -1.613 36.872 38.460 0.041 0.000 1.314 9 Y HN 0.396 nan 8.280 nan 0.000 0.386 10 V N 0.198 120.109 119.914 -0.005 0.000 2.599 10 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 10 V C 1.713 177.705 176.094 -0.171 0.000 1.046 10 V CA 1.131 63.295 62.300 -0.227 0.000 1.065 10 V CB -0.161 31.396 31.823 -0.442 0.000 0.703 10 V HN 0.711 nan 8.190 nan 0.000 0.464 11 R N 0.009 120.450 120.500 -0.098 0.000 3.193 11 R HA -0.098 4.242 4.340 -0.000 0.000 0.265 11 R C -0.996 175.304 176.300 -0.001 0.000 1.067 11 R CA 0.490 56.566 56.100 -0.039 0.000 0.707 11 R CB -1.609 28.705 30.300 0.024 0.000 1.251 11 R HN 0.605 nan 8.270 nan 0.000 0.401 12 I N -0.604 119.943 120.570 -0.038 0.000 2.908 12 I HA 0.288 4.458 4.170 -0.000 0.000 0.300 12 I C -0.343 175.761 176.117 -0.021 0.000 1.385 12 I CA -0.520 60.795 61.300 0.025 0.000 1.004 12 I CB 2.230 40.299 38.000 0.115 0.000 1.309 12 I HN 0.188 nan 8.210 nan 0.000 0.449 13 S N 5.303 121.003 115.700 0.000 0.000 2.576 13 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 13 S C -1.899 172.686 174.600 -0.024 0.000 1.339 13 S CA -0.994 57.194 58.200 -0.021 0.000 1.039 13 S CB 1.341 64.537 63.200 -0.007 0.000 0.902 13 S HN 0.451 nan 8.310 nan 0.000 0.516 14 P HA -0.104 nan 4.420 nan 0.000 0.208 14 P C 1.244 178.535 177.300 -0.015 0.000 1.189 14 P CA 1.504 64.580 63.100 -0.041 0.000 0.931 14 P CB 0.037 31.706 31.700 -0.051 0.000 0.783 15 R N -0.089 120.406 120.500 -0.009 0.000 2.154 15 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 15 R C 2.207 178.514 176.300 0.012 0.000 1.155 15 R CA 1.500 57.601 56.100 0.002 0.000 0.979 15 R CB -0.597 29.703 30.300 0.000 0.000 0.869 15 R HN 0.296 nan 8.270 nan 0.000 0.452 16 K N 0.222 120.630 120.400 0.014 0.000 1.985 16 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 16 K C 2.159 178.783 176.600 0.039 0.000 1.047 16 K CA 1.766 58.070 56.287 0.029 0.000 0.932 16 K CB -0.220 32.303 32.500 0.039 0.000 0.716 16 K HN -0.012 nan 8.250 nan 0.000 0.439 17 V N 1.398 121.336 119.914 0.041 0.000 2.237 17 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 17 V C 2.080 178.197 176.094 0.037 0.000 1.046 17 V CA 1.778 64.109 62.300 0.050 0.000 1.007 17 V CB -0.743 31.104 31.823 0.041 0.000 0.638 17 V HN 0.283 nan 8.190 nan 0.000 0.445 18 R N -0.304 120.210 120.500 0.023 0.000 2.228 18 R HA -0.275 4.065 4.340 -0.000 0.000 0.264 18 R C 2.093 178.410 176.300 0.029 0.000 1.179 18 R CA 1.724 57.839 56.100 0.025 0.000 0.998 18 R CB -0.832 29.481 30.300 0.021 0.000 0.885 18 R HN 0.334 nan 8.270 nan 0.000 0.466 19 L N -0.010 121.231 121.223 0.029 0.000 2.043 19 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 19 L C 2.414 179.304 176.870 0.033 0.000 1.075 19 L CA 1.744 56.601 54.840 0.030 0.000 0.752 19 L CB -0.690 41.387 42.059 0.030 0.000 0.891 19 L HN 0.189 nan 8.230 nan 0.000 0.432 20 V N -4.828 115.110 119.914 0.039 0.000 2.283 20 V HA -0.107 4.013 4.120 -0.000 0.000 0.239 20 V C 2.195 178.310 176.094 0.035 0.000 1.035 20 V CA 1.196 63.521 62.300 0.041 0.000 1.018 20 V CB -1.164 30.689 31.823 0.051 0.000 0.658 20 V HN 0.100 nan 8.190 nan 0.000 0.459 21 V N 1.611 121.546 119.914 0.035 0.000 2.613 21 V HA -0.280 3.840 4.120 -0.000 0.000 0.259 21 V C 2.216 178.329 176.094 0.030 0.000 1.099 21 V CA 2.563 64.882 62.300 0.031 0.000 1.115 21 V CB -1.108 30.734 31.823 0.031 0.000 0.686 21 V HN 0.651 nan 8.190 nan 0.000 0.481 22 D N -1.348 119.070 120.400 0.030 0.000 2.366 22 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 22 D C 1.634 177.948 176.300 0.024 0.000 1.022 22 D CA 0.152 54.168 54.000 0.027 0.000 0.868 22 D CB 0.306 41.122 40.800 0.026 0.000 0.953 22 D HN 0.387 nan 8.370 nan 0.000 0.514 23 L N 1.028 122.267 121.223 0.027 0.000 2.554 23 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 23 L C 1.591 178.478 176.870 0.028 0.000 1.137 23 L CA 0.732 55.588 54.840 0.028 0.000 0.863 23 L CB -0.078 42.000 42.059 0.031 0.000 0.985 23 L HN 0.061 nan 8.230 nan 0.000 0.451 24 I N -4.319 116.265 120.570 0.024 0.000 4.323 24 I HA 0.204 4.374 4.170 -0.000 0.000 0.328 24 I C 1.135 177.258 176.117 0.010 0.000 1.310 24 I CA -0.537 60.776 61.300 0.021 0.000 1.186 24 I CB -0.231 37.781 38.000 0.019 0.000 1.130 24 I HN -0.050 nan 8.210 nan 0.000 0.411 25 R N 3.351 123.854 120.500 0.005 0.000 3.252 25 R HA 0.053 4.393 4.340 -0.000 0.000 0.333 25 R C 0.611 176.903 176.300 -0.013 0.000 0.722 25 R CA 1.363 57.456 56.100 -0.012 0.000 1.078 25 R CB -0.907 29.392 30.300 -0.003 0.000 0.898 25 R HN 0.742 nan 8.270 nan 0.000 0.379 26 G N 3.257 112.029 108.800 -0.045 0.000 2.467 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 26 G C -0.638 174.317 174.900 0.092 0.000 1.127 26 G CA -0.090 45.008 45.100 -0.004 0.000 0.924 26 G HN 0.597 nan 8.290 nan 0.000 0.499 27 K N 0.104 120.552 120.400 0.081 0.000 2.502 27 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 27 K C 0.732 177.421 176.600 0.148 0.000 0.938 27 K CA -0.271 56.087 56.287 0.119 0.000 0.819 27 K CB 1.851 34.393 32.500 0.071 0.000 1.333 27 K HN 0.641 nan 8.250 nan 0.000 0.434 28 S N 1.339 117.131 115.700 0.153 0.000 2.554 28 S HA -0.073 4.397 4.470 -0.000 0.000 0.290 28 S C 1.128 175.788 174.600 0.100 0.000 1.309 28 S CA -0.363 57.922 58.200 0.142 0.000 1.047 28 S CB 0.402 63.660 63.200 0.097 0.000 0.828 28 S HN 0.631 nan 8.310 nan 0.000 0.509 29 L N 1.389 122.668 121.223 0.094 0.000 2.265 29 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 29 L C 2.420 179.317 176.870 0.046 0.000 1.117 29 L CA 2.081 56.956 54.840 0.060 0.000 0.782 29 L CB -1.105 40.986 42.059 0.053 0.000 0.914 29 L HN 1.018 nan 8.230 nan 0.000 0.441 30 E N -0.337 119.893 120.200 0.051 0.000 2.006 30 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 30 E C 1.900 178.527 176.600 0.045 0.000 0.993 30 E CA 1.459 57.884 56.400 0.042 0.000 0.808 30 E CB -0.140 29.585 29.700 0.041 0.000 0.764 30 E HN 0.637 nan 8.360 nan 0.000 0.449 31 E N 0.560 120.791 120.200 0.051 0.000 2.033 31 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 31 E C 2.101 178.730 176.600 0.048 0.000 1.011 31 E CA 1.341 57.772 56.400 0.052 0.000 0.815 31 E CB -0.295 29.438 29.700 0.055 0.000 0.755 31 E HN 0.396 nan 8.360 nan 0.000 0.451 32 A N 1.454 124.300 122.820 0.043 0.000 1.881 32 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 32 A C 2.086 179.686 177.584 0.026 0.000 1.215 32 A CA 2.190 54.247 52.037 0.032 0.000 0.648 32 A CB -0.743 18.271 19.000 0.023 0.000 0.832 32 A HN 0.141 nan 8.150 nan 0.000 0.455 33 R N -0.666 119.846 120.500 0.020 0.000 2.139 33 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 33 R C 1.767 178.072 176.300 0.007 0.000 1.145 33 R CA 1.679 57.782 56.100 0.006 0.000 0.976 33 R CB -0.405 29.897 30.300 0.004 0.000 0.866 33 R HN 0.638 nan 8.270 nan 0.000 0.449 34 N N -0.117 118.606 118.700 0.038 0.000 2.331 34 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 34 N C 1.377 176.950 175.510 0.106 0.000 1.019 34 N CA 0.748 53.846 53.050 0.079 0.000 0.881 34 N CB 0.050 38.595 38.487 0.096 0.000 0.972 34 N HN 0.084 nan 8.380 nan 0.000 0.435 35 I N 0.766 121.379 120.570 0.072 0.000 2.141 35 I HA -0.113 4.057 4.170 -0.000 0.000 0.236 35 I C 1.947 178.100 176.117 0.060 0.000 1.071 35 I CA 0.954 62.298 61.300 0.074 0.000 1.345 35 I CB -1.249 36.783 38.000 0.054 0.000 1.066 35 I HN 0.114 nan 8.210 nan 0.000 0.406 36 L N 0.263 121.504 121.223 0.031 0.000 2.261 36 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 36 L C 2.623 179.476 176.870 -0.028 0.000 1.114 36 L CA 0.904 55.752 54.840 0.012 0.000 0.777 36 L CB -0.985 41.076 42.059 0.003 0.000 0.910 36 L HN 0.271 nan 8.230 nan 0.000 0.440 37 R N 1.312 121.781 120.500 -0.052 0.000 2.103 37 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 37 R C 0.390 176.488 176.300 -0.337 0.000 1.132 37 R CA 1.777 57.744 56.100 -0.221 0.000 0.925 37 R CB -0.501 29.661 30.300 -0.230 0.000 0.842 37 R HN 0.276 nan 8.270 nan 0.000 0.430 38 Y N 0.132 120.442 120.300 0.018 0.000 2.806 38 Y HA 0.398 4.948 4.550 -0.000 0.000 0.364 38 Y C -0.798 175.111 175.900 0.016 0.000 1.101 38 Y CA -0.407 57.702 58.100 0.015 0.000 1.256 38 Y CB 1.054 39.522 38.460 0.013 0.000 1.363 38 Y HN -0.080 nan 8.280 nan 0.000 0.592 39 T N 0.725 115.343 114.554 0.106 0.000 2.881 39 T HA 0.174 4.524 4.350 -0.000 0.000 0.291 39 T C -0.380 174.354 174.700 0.058 0.000 0.990 39 T CA -0.896 61.253 62.100 0.081 0.000 0.976 39 T CB 0.586 69.492 68.868 0.064 0.000 0.970 39 T HN 0.220 nan 8.240 nan 0.000 0.438 40 N N 3.941 122.673 118.700 0.053 0.000 2.739 40 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 40 N C -0.811 174.716 175.510 0.029 0.000 1.168 40 N CA -0.025 53.048 53.050 0.037 0.000 1.055 40 N CB 0.105 38.613 38.487 0.035 0.000 1.393 40 N HN 0.210 nan 8.380 nan 0.000 0.514 41 K N 0.748 121.164 120.400 0.026 0.000 2.579 41 K HA 0.088 4.408 4.320 -0.000 0.000 0.257 41 K C 0.196 176.810 176.600 0.022 0.000 0.950 41 K CA -0.482 55.823 56.287 0.030 0.000 0.862 41 K CB 1.158 33.687 32.500 0.047 0.000 1.317 41 K HN 0.283 nan 8.250 nan 0.000 0.436 42 R N 1.271 121.775 120.500 0.008 0.000 2.249 42 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 42 R C 1.225 177.541 176.300 0.027 0.000 1.121 42 R CA 2.127 58.208 56.100 -0.032 0.000 0.997 42 R CB -0.056 30.221 30.300 -0.038 0.000 0.867 42 R HN 0.753 nan 8.270 nan 0.000 0.465 43 G N 0.132 108.992 108.800 0.101 0.000 2.394 43 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 43 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 43 G C 1.474 176.476 174.900 0.171 0.000 1.165 43 G CA 0.609 45.819 45.100 0.184 0.000 0.784 43 G HN 0.432 nan 8.290 nan 0.000 0.535 44 A N 0.805 123.689 122.820 0.105 0.000 1.859 44 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 44 A C 2.111 179.753 177.584 0.096 0.000 1.242 44 A CA 2.178 54.265 52.037 0.084 0.000 0.661 44 A CB -1.338 17.697 19.000 0.058 0.000 0.842 44 A HN 0.617 nan 8.150 nan 0.000 0.455 45 Y N -0.583 119.687 120.300 -0.051 0.000 2.024 45 Y HA -0.368 4.182 4.550 -0.000 0.000 0.257 45 Y C 2.055 177.955 175.900 0.001 0.000 1.233 45 Y CA 2.645 60.688 58.100 -0.096 0.000 1.087 45 Y CB -0.884 37.423 38.460 -0.254 0.000 0.905 45 Y HN 0.284 nan 8.280 nan 0.000 0.503 46 F N -0.665 119.312 119.950 0.045 0.000 2.134 46 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 46 F C 2.471 178.198 175.800 -0.121 0.000 1.097 46 F CA 1.573 59.520 58.000 -0.087 0.000 1.264 46 F CB -1.215 37.830 39.000 0.074 0.000 1.001 46 F HN -0.049 nan 8.300 nan 0.000 0.479 47 V N -0.570 119.433 119.914 0.149 0.000 2.970 47 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 47 V C 2.257 178.349 176.094 -0.003 0.000 1.100 47 V CA 1.328 63.662 62.300 0.057 0.000 1.122 47 V CB -1.258 30.601 31.823 0.059 0.000 0.721 47 V HN 0.327 nan 8.190 nan 0.000 0.483 48 A N 0.307 123.101 122.820 -0.044 0.000 1.911 48 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 48 A C 2.222 179.739 177.584 -0.111 0.000 1.189 48 A CA 1.213 53.206 52.037 -0.072 0.000 0.639 48 A CB -0.302 18.651 19.000 -0.077 0.000 0.839 48 A HN 0.458 nan 8.150 nan 0.000 0.449 49 K N -0.189 120.091 120.400 -0.200 0.000 2.160 49 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 49 K C 1.594 178.133 176.600 -0.102 0.000 1.047 49 K CA 1.770 57.930 56.287 -0.213 0.000 0.930 49 K CB -0.246 32.030 32.500 -0.374 0.000 0.720 49 K HN 0.214 nan 8.250 nan 0.000 0.450 50 V N 0.465 120.337 119.914 -0.070 0.000 2.725 50 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 50 V C 1.823 177.889 176.094 -0.046 0.000 1.058 50 V CA 0.680 62.950 62.300 -0.050 0.000 1.080 50 V CB -0.109 31.688 31.823 -0.043 0.000 0.713 50 V HN 0.438 nan 8.190 nan 0.000 0.465 51 L N 0.047 121.243 121.223 -0.044 0.000 2.083 51 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 51 L C 2.349 179.198 176.870 -0.035 0.000 1.083 51 L CA 2.282 57.100 54.840 -0.037 0.000 0.752 51 L CB -0.523 41.519 42.059 -0.030 0.000 0.899 51 L HN 0.401 nan 8.230 nan 0.000 0.433 52 E N -0.738 119.438 120.200 -0.041 0.000 2.158 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 52 E C 2.266 178.849 176.600 -0.029 0.000 0.982 52 E CA 0.930 57.310 56.400 -0.032 0.000 0.823 52 E CB 0.010 29.689 29.700 -0.035 0.000 0.766 52 E HN 0.318 nan 8.360 nan 0.000 0.468 53 S N -0.753 114.927 115.700 -0.034 0.000 2.469 53 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 53 S C 1.751 176.333 174.600 -0.029 0.000 0.998 53 S CA 1.079 59.263 58.200 -0.028 0.000 0.957 53 S CB -0.083 63.098 63.200 -0.031 0.000 0.764 53 S HN 0.322 nan 8.310 nan 0.000 0.514 54 A N -0.044 122.754 122.820 -0.036 0.000 2.095 54 A HA 0.649 4.969 4.320 -0.000 0.000 0.212 54 A C 2.161 179.719 177.584 -0.043 0.000 1.162 54 A CA 0.858 52.867 52.037 -0.046 0.000 0.753 54 A CB -0.599 18.372 19.000 -0.049 0.000 0.840 54 A HN 0.612 nan 8.150 nan 0.000 0.468 55 A N -0.096 122.708 122.820 -0.027 0.000 1.975 55 A HA 0.407 4.727 4.320 -0.000 0.000 0.215 55 A C 2.352 179.933 177.584 -0.006 0.000 1.170 55 A CA 1.385 53.414 52.037 -0.014 0.000 0.656 55 A CB -0.710 18.285 19.000 -0.007 0.000 0.821 55 A HN 0.781 nan 8.150 nan 0.000 0.449 56 A N 1.092 123.908 122.820 -0.007 0.000 1.835 56 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 56 A C 1.678 179.270 177.584 0.013 0.000 1.199 56 A CA 1.591 53.630 52.037 0.003 0.000 0.615 56 A CB -1.048 17.952 19.000 0.000 0.000 0.838 56 A HN 0.670 nan 8.150 nan 0.000 0.444 57 N N -0.094 118.611 118.700 0.007 0.000 2.651 57 N HA 0.008 4.748 4.740 -0.000 0.000 0.193 57 N C 1.318 176.847 175.510 0.031 0.000 1.149 57 N CA 0.413 53.482 53.050 0.031 0.000 0.933 57 N CB -0.087 38.405 38.487 0.008 0.000 0.974 57 N HN 0.575 nan 8.380 nan 0.000 0.448 58 A N -0.009 122.814 122.820 0.006 0.000 1.944 58 A HA 0.122 4.442 4.320 -0.000 0.000 0.207 58 A C 1.556 179.175 177.584 0.057 0.000 1.265 58 A CA 0.188 52.227 52.037 0.002 0.000 0.712 58 A CB 0.170 19.159 19.000 -0.019 0.000 0.915 58 A HN 0.100 nan 8.150 nan 0.000 0.470 59 V N 1.709 121.647 119.914 0.041 0.000 3.350 59 V HA 0.103 4.223 4.120 -0.000 0.000 0.354 59 V C 1.014 177.134 176.094 0.042 0.000 1.257 59 V CA 0.823 63.148 62.300 0.041 0.000 1.323 59 V CB -0.967 30.873 31.823 0.028 0.000 1.201 59 V HN 0.633 nan 8.190 nan 0.000 0.447 60 N N -0.195 118.541 118.700 0.060 0.000 2.690 60 N HA 0.069 4.809 4.740 -0.000 0.000 0.262 60 N C 1.306 176.855 175.510 0.065 0.000 0.936 60 N CA 0.477 53.559 53.050 0.053 0.000 0.990 60 N CB 0.512 39.025 38.487 0.042 0.000 1.677 60 N HN 0.365 nan 8.380 nan 0.000 0.826 61 N N -0.725 118.049 118.700 0.125 0.000 2.305 61 N HA -0.024 4.715 4.740 -0.000 0.000 0.179 61 N C 0.210 175.730 175.510 0.018 0.000 1.019 61 N CA 0.788 53.900 53.050 0.104 0.000 0.869 61 N CB 0.236 38.846 38.487 0.204 0.000 1.000 61 N HN 0.253 nan 8.380 nan 0.000 0.431 62 H N 0.476 119.551 119.070 0.008 0.000 2.755 62 H HA 0.071 4.627 4.556 -0.000 0.000 0.273 62 H C -0.731 174.604 175.328 0.013 0.000 1.055 62 H CA -0.471 55.583 56.048 0.010 0.000 1.191 62 H CB -0.141 29.628 29.762 0.013 0.000 1.536 62 H HN 0.187 nan 8.280 nan 0.000 0.529 63 D N 1.279 121.753 120.400 0.123 0.000 5.634 63 D HA -0.269 4.371 4.640 -0.000 0.000 0.182 63 D C 0.210 176.550 176.300 0.067 0.000 1.159 63 D CA 0.630 54.674 54.000 0.072 0.000 0.915 63 D CB -0.508 40.319 40.800 0.044 0.000 1.209 63 D HN 0.493 nan 8.370 nan 0.000 0.675 64 M N 1.145 120.783 119.600 0.063 0.000 2.347 64 M HA 0.172 4.652 4.480 -0.000 0.000 0.324 64 M C 0.155 176.480 176.300 0.042 0.000 1.028 64 M CA -0.754 54.580 55.300 0.056 0.000 0.988 64 M CB 0.561 33.199 32.600 0.064 0.000 1.528 64 M HN 0.382 nan 8.290 nan 0.000 0.550 65 L N 1.611 122.856 121.223 0.036 0.000 2.431 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.621 65 L C 0.859 177.748 176.870 0.031 0.000 1.001 65 L CA 0.487 55.344 54.840 0.029 0.000 1.325 65 L CB -0.347 41.726 42.059 0.024 0.000 1.972 65 L HN 0.548 nan 8.230 nan 0.000 0.953 66 E N 2.566 122.784 120.200 0.029 0.000 2.033 66 E HA -0.262 4.087 4.350 -0.000 0.000 0.199 66 E C 1.000 177.620 176.600 0.033 0.000 1.011 66 E CA 2.156 58.575 56.400 0.031 0.000 0.815 66 E CB 0.035 29.750 29.700 0.025 0.000 0.755 66 E HN 0.871 nan 8.360 nan 0.000 0.451 67 D N 0.130 120.545 120.400 0.025 0.000 2.276 67 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 67 D C 0.906 177.221 176.300 0.025 0.000 1.004 67 D CA 1.109 55.123 54.000 0.023 0.000 0.898 67 D CB -0.362 40.447 40.800 0.014 0.000 0.906 67 D HN 0.265 nan 8.370 nan 0.000 0.457 68 R N 0.133 120.649 120.500 0.027 0.000 3.039 68 R HA 0.347 4.687 4.340 -0.000 0.000 0.336 68 R C -0.238 176.093 176.300 0.051 0.000 1.258 68 R CA -0.188 55.925 56.100 0.021 0.000 1.125 68 R CB 0.234 30.539 30.300 0.009 0.000 1.427 68 R HN 0.111 nan 8.270 nan 0.000 0.588 69 L N 1.127 122.403 121.223 0.088 0.000 2.334 69 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 69 L C -0.656 176.375 176.870 0.269 0.000 1.014 69 L CA -1.234 53.706 54.840 0.166 0.000 0.815 69 L CB 1.101 43.224 42.059 0.107 0.000 1.268 69 L HN 0.091 nan 8.230 nan 0.000 0.428 70 Y N 0.277 120.584 120.300 0.011 0.000 2.624 70 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 70 Y C -1.236 174.668 175.900 0.006 0.000 1.155 70 Y CA -1.921 56.187 58.100 0.013 0.000 1.046 70 Y CB 0.565 39.036 38.460 0.019 0.000 1.316 70 Y HN 0.129 nan 8.280 nan 0.000 0.457 71 V N 4.602 124.356 119.914 -0.266 0.000 2.415 71 V HA 0.150 4.270 4.120 -0.000 0.000 0.267 71 V C 1.276 177.008 176.094 -0.602 0.000 1.042 71 V CA -0.014 62.094 62.300 -0.320 0.000 1.000 71 V CB 0.550 32.290 31.823 -0.137 0.000 1.015 71 V HN 0.954 nan 8.190 nan 0.000 0.478 72 K N 4.074 124.099 120.400 -0.624 0.000 1.965 72 K HA 0.197 4.517 4.320 -0.000 0.000 0.214 72 K C 0.640 177.076 176.600 -0.273 0.000 1.042 72 K CA 1.371 57.319 56.287 -0.565 0.000 0.950 72 K CB 0.116 32.421 32.500 -0.324 0.000 0.733 72 K HN 0.765 nan 8.250 nan 0.000 0.441 73 A N -0.282 122.437 122.820 -0.168 0.000 2.520 73 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 73 A C -1.704 175.876 177.584 -0.006 0.000 1.051 73 A CA -0.497 51.483 52.037 -0.095 0.000 0.690 73 A CB 2.018 20.945 19.000 -0.122 0.000 1.281 73 A HN 0.359 nan 8.150 nan 0.000 0.402 74 A N 0.974 123.826 122.820 0.054 0.000 2.515 74 A HA 0.995 5.315 4.320 -0.000 0.000 0.298 74 A C -1.169 176.589 177.584 0.290 0.000 1.059 74 A CA -0.429 51.711 52.037 0.171 0.000 0.698 74 A CB 1.288 20.327 19.000 0.065 0.000 1.289 74 A HN 2.278 nan 8.150 nan 0.000 0.404 75 Y N -2.054 118.234 120.300 -0.020 0.000 2.732 75 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 75 Y C -1.710 174.189 175.900 -0.003 0.000 1.203 75 Y CA -1.517 56.577 58.100 -0.011 0.000 1.092 75 Y CB 0.822 39.277 38.460 -0.009 0.000 1.345 75 Y HN 1.417 nan 8.280 nan 0.000 0.458 76 V N 2.920 122.815 119.914 -0.031 0.000 2.555 76 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 76 V C -1.500 174.541 176.094 -0.088 0.000 1.020 76 V CA -0.381 61.830 62.300 -0.148 0.000 0.883 76 V CB 1.020 32.795 31.823 -0.081 0.000 1.030 76 V HN 0.875 nan 8.190 nan 0.000 0.448 77 D N 4.319 124.650 120.400 -0.115 0.000 2.345 77 D HA 0.215 4.855 4.640 -0.000 0.000 0.247 77 D C 0.025 176.243 176.300 -0.137 0.000 1.108 77 D CA 0.205 54.173 54.000 -0.052 0.000 0.894 77 D CB 1.945 42.755 40.800 0.017 0.000 1.203 77 D HN 0.827 nan 8.370 nan 0.000 0.430 78 E N 0.738 120.854 120.200 -0.140 0.000 2.313 78 E HA 0.430 4.780 4.350 -0.000 0.000 0.276 78 E C -0.036 176.349 176.600 -0.358 0.000 1.031 78 E CA -0.686 55.582 56.400 -0.219 0.000 0.857 78 E CB 0.818 30.437 29.700 -0.136 0.000 1.040 78 E HN 0.448 nan 8.360 nan 0.000 0.408 79 G N 3.571 112.061 108.800 -0.516 0.000 2.557 79 G HA2 0.364 4.324 3.960 -0.000 0.000 0.302 79 G HA3 0.364 4.324 3.960 -0.000 0.000 0.302 79 G C -2.378 172.349 174.900 -0.289 0.000 1.311 79 G CA -1.401 43.385 45.100 -0.523 0.000 1.030 79 G HN 0.579 nan 8.290 nan 0.000 0.509 80 P HA 0.176 nan 4.420 nan 0.000 0.260 80 P C -0.253 176.930 177.300 -0.196 0.000 1.172 80 P CA 0.307 63.299 63.100 -0.180 0.000 0.760 80 P CB 0.698 32.303 31.700 -0.158 0.000 0.773 81 A N 4.695 127.435 122.820 -0.133 0.000 2.327 81 A HA 0.449 4.769 4.320 -0.000 0.000 0.283 81 A C -0.071 177.457 177.584 -0.092 0.000 1.127 81 A CA -0.651 51.319 52.037 -0.112 0.000 0.810 81 A CB 0.053 19.005 19.000 -0.081 0.000 1.066 81 A HN 0.474 nan 8.150 nan 0.000 0.492 82 L N 3.316 124.488 121.223 -0.084 0.000 2.281 82 L HA 0.242 4.582 4.340 -0.000 0.000 0.285 82 L C 0.445 177.289 176.870 -0.042 0.000 1.074 82 L CA 0.148 54.950 54.840 -0.063 0.000 0.817 82 L CB 0.556 42.581 42.059 -0.056 0.000 1.168 82 L HN 0.497 nan 8.230 nan 0.000 0.434 83 K N 4.952 125.332 120.400 -0.034 0.000 2.298 83 K HA 0.508 4.828 4.320 -0.000 0.000 0.280 83 K C -0.245 176.344 176.600 -0.019 0.000 1.032 83 K CA -0.412 55.861 56.287 -0.025 0.000 0.958 83 K CB 1.101 33.588 32.500 -0.021 0.000 0.978 83 K HN 0.417 nan 8.250 nan 0.000 0.472 84 R N 0.757 121.248 120.500 -0.015 0.000 2.680 84 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 84 R C -1.027 175.268 176.300 -0.009 0.000 1.026 84 R CA -0.935 55.159 56.100 -0.011 0.000 0.889 84 R CB 1.466 31.760 30.300 -0.010 0.000 1.241 84 R HN 0.269 nan 8.270 nan 0.000 0.463 85 V N 2.904 122.814 119.914 -0.007 0.000 2.465 85 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 85 V C -0.377 175.714 176.094 -0.005 0.000 1.045 85 V CA -0.683 61.613 62.300 -0.006 0.000 0.938 85 V CB 1.490 33.310 31.823 -0.005 0.000 0.986 85 V HN 0.474 nan 8.190 nan 0.000 0.467 86 L N 9.105 130.325 121.223 -0.005 0.000 2.316 86 L HA 0.661 5.001 4.340 -0.000 0.000 0.280 86 L C -2.647 174.221 176.870 -0.004 0.000 1.006 86 L CA -2.154 52.683 54.840 -0.004 0.000 0.836 86 L CB 1.570 43.627 42.059 -0.005 0.000 1.221 86 L HN 0.359 nan 8.230 nan 0.000 0.418 87 P HA 0.267 nan 4.420 nan 0.000 0.265 87 P C -0.855 176.444 177.300 -0.003 0.000 1.222 87 P CA -0.035 63.064 63.100 -0.003 0.000 0.767 87 P CB 0.539 32.237 31.700 -0.002 0.000 0.801 88 R N 2.823 123.322 120.500 -0.003 0.000 2.691 88 R HA 0.733 5.073 4.340 -0.000 0.000 0.259 88 R C -0.037 176.261 176.300 -0.002 0.000 1.048 88 R CA -1.106 54.992 56.100 -0.003 0.000 1.086 88 R CB 0.349 30.647 30.300 -0.003 0.000 1.166 88 R HN 0.436 nan 8.270 nan 0.000 0.526 89 A N 1.370 124.188 122.820 -0.002 0.000 2.531 89 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 89 A C -0.188 177.395 177.584 -0.002 0.000 1.062 89 A CA 0.309 52.345 52.037 -0.002 0.000 0.760 89 A CB -0.105 18.895 19.000 -0.002 0.000 0.995 89 A HN 0.780 nan 8.150 nan 0.000 0.501 90 R N 0.330 120.829 120.500 -0.002 0.000 3.531 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.280 90 R C 0.858 177.157 176.300 -0.002 0.000 1.130 90 R CA 0.822 56.921 56.100 -0.001 0.000 0.757 90 R CB -2.304 27.995 30.300 -0.001 0.000 1.218 90 R HN 2.514 nan 8.270 nan 0.000 0.454 91 G N 0.464 109.263 108.800 -0.002 0.000 2.372 91 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.297 91 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.297 91 G C 0.538 175.437 174.900 -0.002 0.000 1.005 91 G CA 0.788 45.887 45.100 -0.002 0.000 1.173 91 G HN 0.589 nan 8.290 nan 0.000 0.511 92 R N 0.905 121.403 120.500 -0.002 0.000 2.123 92 R HA 0.532 4.872 4.340 -0.000 0.000 0.209 92 R C 1.597 177.896 176.300 -0.003 0.000 1.078 92 R CA 1.123 57.221 56.100 -0.002 0.000 1.028 92 R CB -0.023 30.276 30.300 -0.002 0.000 0.939 92 R HN 1.903 nan 8.270 nan 0.000 0.463 93 A N 2.559 125.377 122.820 -0.003 0.000 1.616 93 A HA -0.129 4.191 4.320 -0.000 0.000 0.208 93 A C -1.449 176.133 177.584 -0.004 0.000 1.293 93 A CA 0.826 52.861 52.037 -0.003 0.000 0.657 93 A CB -1.219 17.779 19.000 -0.003 0.000 1.154 93 A HN 0.506 nan 8.150 nan 0.000 0.202 94 D N 1.342 121.739 120.400 -0.004 0.000 2.163 94 D HA 0.598 5.238 4.640 -0.000 0.000 0.248 94 D C 0.817 177.113 176.300 -0.006 0.000 1.035 94 D CA 0.189 54.185 54.000 -0.005 0.000 0.872 94 D CB 1.223 42.020 40.800 -0.005 0.000 1.183 94 D HN 0.883 nan 8.370 nan 0.000 0.445 95 I N -0.976 119.590 120.570 -0.007 0.000 2.315 95 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 95 I C -0.101 176.010 176.117 -0.011 0.000 1.006 95 I CA -0.810 60.484 61.300 -0.009 0.000 1.265 95 I CB 1.214 39.208 38.000 -0.010 0.000 1.387 95 I HN 0.203 nan 8.210 nan 0.000 0.475 96 I N 6.430 126.994 120.570 -0.011 0.000 2.353 96 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 96 I C -0.292 175.815 176.117 -0.017 0.000 0.992 96 I CA -0.586 60.707 61.300 -0.012 0.000 1.268 96 I CB 0.737 38.731 38.000 -0.010 0.000 1.387 96 I HN 0.680 nan 8.210 nan 0.000 0.478 97 K N 8.238 128.626 120.400 -0.020 0.000 2.268 97 K HA 0.283 4.603 4.320 -0.000 0.000 0.276 97 K C -0.785 175.798 176.600 -0.029 0.000 1.080 97 K CA -0.668 55.603 56.287 -0.027 0.000 0.910 97 K CB 0.835 33.317 32.500 -0.029 0.000 1.163 97 K HN 0.440 nan 8.250 nan 0.000 0.465 98 K N 4.531 124.912 120.400 -0.032 0.000 2.183 98 K HA 0.133 4.453 4.320 -0.000 0.000 0.272 98 K C 0.451 177.020 176.600 -0.051 0.000 1.113 98 K CA -0.351 55.916 56.287 -0.032 0.000 0.949 98 K CB 0.428 32.913 32.500 -0.025 0.000 1.365 98 K HN 0.305 nan 8.250 nan 0.000 0.420 99 R N 0.601 121.069 120.500 -0.052 0.000 3.016 99 R HA 0.054 4.394 4.340 -0.000 0.000 0.285 99 R C 0.864 177.106 176.300 -0.097 0.000 1.041 99 R CA 0.415 56.471 56.100 -0.074 0.000 1.196 99 R CB 0.157 30.421 30.300 -0.061 0.000 1.160 99 R HN 0.514 nan 8.270 nan 0.000 0.530 100 T N -1.484 112.990 114.554 -0.134 0.000 2.769 100 T HA 0.466 4.816 4.350 -0.000 0.000 0.306 100 T C -1.449 173.131 174.700 -0.200 0.000 1.400 100 T CA -0.517 61.483 62.100 -0.166 0.000 1.007 100 T CB 1.343 70.071 68.868 -0.234 0.000 1.392 100 T HN 0.521 nan 8.240 nan 0.000 0.500 101 S N 0.308 115.890 115.700 -0.198 0.000 2.588 101 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 101 S C -1.667 172.866 174.600 -0.112 0.000 1.130 101 S CA -0.804 57.276 58.200 -0.201 0.000 0.855 101 S CB 1.356 64.472 63.200 -0.140 0.000 1.116 101 S HN 0.787 nan 8.310 nan 0.000 0.472 102 H N 0.632 119.645 119.070 -0.096 0.000 2.791 102 H HA 0.419 4.975 4.556 -0.000 0.000 0.272 102 H C -0.876 174.348 175.328 -0.173 0.000 1.188 102 H CA -0.504 55.484 56.048 -0.100 0.000 1.436 102 H CB 0.547 30.259 29.762 -0.084 0.000 1.467 102 H HN 0.375 nan 8.280 nan 0.000 0.500 103 I N 3.115 123.649 120.570 -0.060 0.000 2.371 103 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 103 I C 0.123 176.145 176.117 -0.159 0.000 1.028 103 I CA 0.125 61.351 61.300 -0.123 0.000 1.345 103 I CB 1.155 39.095 38.000 -0.100 0.000 1.407 103 I HN 0.456 nan 8.210 nan 0.000 0.501 104 T N 5.787 120.191 114.554 -0.249 0.000 2.861 104 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 104 T C -0.444 174.208 174.700 -0.080 0.000 1.003 104 T CA -0.521 61.436 62.100 -0.237 0.000 0.977 104 T CB 2.198 70.756 68.868 -0.516 0.000 0.996 104 T HN 0.250 nan 8.240 nan 0.000 0.448 105 V N 3.929 123.831 119.914 -0.020 0.000 2.888 105 V HA 0.697 4.816 4.120 -0.000 0.000 0.309 105 V C -0.858 175.238 176.094 0.004 0.000 1.114 105 V CA -1.104 61.200 62.300 0.008 0.000 0.940 105 V CB 1.951 33.759 31.823 -0.024 0.000 1.021 105 V HN 0.927 nan 8.190 nan 0.000 0.426 106 I N 2.452 123.015 120.570 -0.012 0.000 2.611 106 I HA 0.591 4.761 4.170 -0.000 0.000 0.287 106 I C -1.286 174.769 176.117 -0.102 0.000 1.184 106 I CA -0.681 60.591 61.300 -0.047 0.000 1.054 106 I CB 1.696 39.685 38.000 -0.019 0.000 1.257 106 I HN 0.260 nan 8.210 nan 0.000 0.435 107 L N 4.469 125.631 121.223 -0.102 0.000 2.751 107 L HA 1.035 5.375 4.340 -0.000 0.000 0.241 107 L C 0.762 177.602 176.870 -0.049 0.000 1.146 107 L CA -0.598 54.168 54.840 -0.123 0.000 0.879 107 L CB 0.309 42.342 42.059 -0.044 0.000 1.687 107 L HN 0.955 nan 8.230 nan 0.000 0.527 108 G N -1.238 107.624 108.800 0.104 0.000 2.451 108 G HA2 0.431 4.391 3.960 -0.000 0.000 0.292 108 G HA3 0.431 4.391 3.960 -0.000 0.000 0.292 108 G C -1.169 173.956 174.900 0.375 0.000 1.427 108 G CA -0.486 44.779 45.100 0.275 0.000 0.792 108 G HN 0.639 nan 8.290 nan 0.000 0.498 109 E N 0.492 120.804 120.200 0.187 0.000 2.405 109 E HA 0.370 4.720 4.350 -0.000 0.000 0.253 109 E C -0.151 176.357 176.600 -0.153 0.000 1.257 109 E CA -0.234 56.193 56.400 0.046 0.000 0.960 109 E CB 0.864 30.579 29.700 0.026 0.000 1.077 109 E HN 0.297 nan 8.360 nan 0.000 0.512 110 K N 0.144 120.453 120.400 -0.151 0.000 2.976 110 K HA 0.172 4.492 4.320 -0.000 0.000 0.335 110 K C 0.824 177.334 176.600 -0.151 0.000 0.990 110 K CA -0.366 55.786 56.287 -0.224 0.000 1.231 110 K CB -0.674 31.798 32.500 -0.046 0.000 1.331 110 K HN 0.469 nan 8.250 nan 0.000 0.556 111 H N -1.012 117.947 119.070 -0.185 0.000 2.540 111 H HA 0.038 4.594 4.556 -0.000 0.000 0.383 111 H C 1.457 176.738 175.328 -0.078 0.000 1.859 111 H CA 1.029 57.006 56.048 -0.118 0.000 1.451 111 H CB -0.236 29.473 29.762 -0.088 0.000 1.584 111 H HN 0.698 nan 8.280 nan 0.000 0.575 112 G N -0.742 108.113 108.800 0.090 0.000 2.632 112 G HA2 0.226 4.186 3.960 -0.000 0.000 0.220 112 G HA3 0.226 4.186 3.960 -0.000 0.000 0.220 112 G C 0.747 175.669 174.900 0.037 0.000 1.439 112 G CA 0.432 45.556 45.100 0.040 0.000 0.934 112 G HN 0.763 nan 8.290 nan 0.000 0.536 113 K N 0.000 120.419 120.400 0.032 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.293 56.287 0.010 0.000 0.838 113 K CB 0.000 32.504 32.500 0.006 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543