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 1vs7_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 R N 0.258 120.773 120.500 0.025 0.000 2.127 2 R HA 0.102 4.442 4.340 -0.000 0.000 0.238 2 R C 1.259 177.578 176.300 0.032 0.000 1.134 2 R CA 1.807 57.923 56.100 0.027 0.000 0.975 2 R CB -0.764 29.548 30.300 0.020 0.000 0.865 2 R HN 0.815 nan 8.270 nan 0.000 0.447 3 I N -1.740 118.848 120.570 0.030 0.000 4.875 3 I HA -0.488 3.682 4.170 -0.000 0.000 0.039 3 I C 1.446 177.584 176.117 0.035 0.000 0.634 3 I CA 2.000 63.321 61.300 0.034 0.000 0.354 3 I CB -1.240 36.785 38.000 0.042 0.000 0.404 3 I HN 0.346 nan 8.210 nan 0.000 0.151 4 A N 0.751 123.596 122.820 0.041 0.000 2.343 4 A HA 0.621 4.941 4.320 -0.000 0.000 0.223 4 A C 0.769 178.366 177.584 0.021 0.000 1.214 4 A CA 1.046 53.104 52.037 0.036 0.000 0.900 4 A CB 0.822 19.852 19.000 0.051 0.000 0.942 4 A HN 1.683 nan 8.150 nan 0.000 0.507 5 G N -0.568 108.245 108.800 0.022 0.000 2.141 5 G HA2 0.413 4.373 3.960 -0.000 0.000 0.177 5 G HA3 0.413 4.373 3.960 -0.000 0.000 0.177 5 G C 0.089 174.998 174.900 0.015 0.000 1.510 5 G CA -0.280 44.826 45.100 0.009 0.000 1.082 5 G HN 0.682 nan 8.290 nan 0.000 0.622 6 I N -0.110 120.470 120.570 0.018 0.000 4.497 6 I HA -0.329 3.841 4.170 -0.000 0.000 0.059 6 I C 1.355 177.496 176.117 0.041 0.000 0.607 6 I CA 1.929 63.243 61.300 0.024 0.000 0.958 6 I CB -1.412 36.599 38.000 0.018 0.000 0.864 6 I HN 0.778 nan 8.210 nan 0.000 0.166 7 N N 3.224 121.959 118.700 0.058 0.000 2.106 7 N HA 0.049 4.789 4.740 -0.000 0.000 0.284 7 N C -0.015 175.533 175.510 0.064 0.000 1.388 7 N CA 0.635 53.736 53.050 0.085 0.000 0.944 7 N CB -0.373 38.184 38.487 0.117 0.000 1.333 7 N HN 0.603 nan 8.380 nan 0.000 0.489 8 I N -0.089 120.515 120.570 0.056 0.000 2.620 8 I HA 0.348 4.518 4.170 -0.000 0.000 0.280 8 I C -2.315 173.831 176.117 0.048 0.000 1.143 8 I CA -2.364 58.964 61.300 0.046 0.000 1.163 8 I CB 0.856 38.878 38.000 0.038 0.000 1.461 8 I HN 0.109 nan 8.210 nan 0.000 0.530 9 P HA 0.159 nan 4.420 nan 0.000 0.264 9 P C -0.809 176.524 177.300 0.055 0.000 1.537 9 P CA 0.438 63.566 63.100 0.046 0.000 1.189 9 P CB 0.513 32.237 31.700 0.040 0.000 1.687 10 D N 1.309 121.748 120.400 0.066 0.000 2.185 10 D HA 0.132 4.772 4.640 -0.000 0.000 0.247 10 D C 0.562 176.959 176.300 0.162 0.000 1.027 10 D CA -0.402 53.653 54.000 0.092 0.000 0.861 10 D CB 0.913 41.757 40.800 0.074 0.000 1.202 10 D HN 0.422 nan 8.370 nan 0.000 0.453 11 H N -0.192 118.891 119.070 0.022 0.000 3.109 11 H HA -0.170 4.386 4.556 -0.000 0.000 0.245 11 H C -0.558 174.782 175.328 0.020 0.000 1.187 11 H CA 1.252 57.312 56.048 0.020 0.000 1.136 11 H CB -0.678 29.089 29.762 0.009 0.000 1.243 11 H HN 0.320 nan 8.280 nan 0.000 0.328 12 K N -0.908 119.507 120.400 0.026 0.000 2.296 12 K HA 0.465 4.785 4.320 -0.000 0.000 0.243 12 K C -0.230 176.423 176.600 0.090 0.000 1.082 12 K CA -0.813 55.474 56.287 -0.001 0.000 0.929 12 K CB 1.162 33.674 32.500 0.021 0.000 1.353 12 K HN 0.295 nan 8.250 nan 0.000 0.536 13 H N -0.541 118.503 119.070 -0.042 0.000 2.481 13 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 13 H C 0.746 176.059 175.328 -0.025 0.000 1.131 13 H CA -0.104 55.921 56.048 -0.038 0.000 1.301 13 H CB 1.948 31.688 29.762 -0.037 0.000 1.476 13 H HN 0.808 nan 8.280 nan 0.000 0.529 14 A N 3.189 126.036 122.820 0.044 0.000 1.863 14 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 14 A C 2.385 179.980 177.584 0.019 0.000 1.233 14 A CA 2.852 54.894 52.037 0.008 0.000 0.655 14 A CB -1.232 17.746 19.000 -0.036 0.000 0.839 14 A HN 0.597 nan 8.150 nan 0.000 0.454 15 V N -0.610 119.311 119.914 0.012 0.000 2.215 15 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 15 V C 2.400 178.506 176.094 0.021 0.000 1.054 15 V CA 2.192 64.499 62.300 0.011 0.000 1.012 15 V CB -1.265 30.563 31.823 0.009 0.000 0.639 15 V HN 0.584 nan 8.190 nan 0.000 0.448 16 I N 0.696 121.291 120.570 0.042 0.000 2.623 16 I HA -0.217 3.953 4.170 -0.000 0.000 0.261 16 I C 2.386 178.511 176.117 0.014 0.000 1.204 16 I CA 1.422 62.735 61.300 0.023 0.000 1.444 16 I CB -0.344 37.670 38.000 0.024 0.000 1.094 16 I HN 0.423 nan 8.210 nan 0.000 0.451 17 A N 0.540 123.377 122.820 0.028 0.000 1.855 17 A HA -0.124 4.196 4.320 -0.000 0.000 0.213 17 A C 2.214 179.808 177.584 0.017 0.000 1.195 17 A CA 0.987 53.039 52.037 0.024 0.000 0.610 17 A CB -0.832 18.190 19.000 0.037 0.000 0.837 17 A HN 0.478 nan 8.150 nan 0.000 0.444 18 L N 0.723 121.955 121.223 0.015 0.000 2.265 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 18 L C 2.772 179.648 176.870 0.010 0.000 1.117 18 L CA 2.013 56.862 54.840 0.014 0.000 0.782 18 L CB -0.353 41.708 42.059 0.004 0.000 0.914 18 L HN 0.674 nan 8.230 nan 0.000 0.441 19 T N -4.925 109.627 114.554 -0.004 0.000 2.788 19 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 19 T C 1.888 176.564 174.700 -0.041 0.000 1.044 19 T CA 1.380 63.469 62.100 -0.019 0.000 1.139 19 T CB -0.511 68.340 68.868 -0.028 0.000 0.867 19 T HN 0.305 nan 8.240 nan 0.000 0.454 20 S N 1.497 117.170 115.700 -0.045 0.000 2.465 20 S HA 0.113 4.583 4.470 -0.000 0.000 0.241 20 S C 1.184 175.771 174.600 -0.022 0.000 1.000 20 S CA 0.580 58.726 58.200 -0.090 0.000 0.964 20 S CB -0.738 62.441 63.200 -0.036 0.000 0.763 20 S HN 0.612 nan 8.310 nan 0.000 0.512 21 I N 2.059 122.669 120.570 0.067 0.000 3.205 21 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 21 I C 0.750 177.016 176.117 0.249 0.000 1.157 21 I CA -0.214 61.192 61.300 0.177 0.000 1.675 21 I CB -1.145 36.924 38.000 0.115 0.000 1.241 21 I HN 0.160 nan 8.210 nan 0.000 0.669 22 Y N 2.030 122.347 120.300 0.028 0.000 2.046 22 Y HA -0.471 4.079 4.550 -0.000 0.000 0.303 22 Y C 2.564 178.489 175.900 0.041 0.000 0.863 22 Y CA 1.934 60.052 58.100 0.030 0.000 2.049 22 Y CB -2.035 36.441 38.460 0.026 0.000 0.653 22 Y HN 0.425 nan 8.280 nan 0.000 0.685 23 G N 0.025 108.979 108.800 0.256 0.000 2.681 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.224 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.224 23 G C 0.491 175.489 174.900 0.164 0.000 1.100 23 G CA 1.949 47.156 45.100 0.177 0.000 0.743 23 G HN 0.810 nan 8.290 nan 0.000 0.612 24 V N -2.304 117.689 119.914 0.133 0.000 2.612 24 V HA 0.903 5.023 4.120 -0.000 0.000 0.301 24 V C 0.558 176.676 176.094 0.039 0.000 1.046 24 V CA -0.434 61.914 62.300 0.081 0.000 0.946 24 V CB 1.372 33.221 31.823 0.042 0.000 1.003 24 V HN 0.343 nan 8.190 nan 0.000 0.459 25 G N 1.951 110.760 108.800 0.016 0.000 3.016 25 G HA2 0.451 4.411 3.960 -0.000 0.000 0.270 25 G HA3 0.451 4.411 3.960 -0.000 0.000 0.270 25 G C 0.267 175.158 174.900 -0.016 0.000 1.352 25 G CA -0.794 44.307 45.100 0.002 0.000 1.060 25 G HN 0.668 nan 8.290 nan 0.000 0.538 26 K N -0.288 120.104 120.400 -0.014 0.000 1.988 26 K HA -0.140 4.180 4.320 -0.000 0.000 0.221 26 K C 2.551 179.136 176.600 -0.026 0.000 1.053 26 K CA 2.153 58.430 56.287 -0.018 0.000 0.959 26 K CB -1.349 31.143 32.500 -0.013 0.000 0.728 26 K HN 0.448 nan 8.250 nan 0.000 0.447 27 T N 1.905 116.443 114.554 -0.025 0.000 2.721 27 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 27 T C 2.029 176.693 174.700 -0.060 0.000 1.038 27 T CA 1.486 63.566 62.100 -0.034 0.000 1.145 27 T CB -0.092 68.760 68.868 -0.026 0.000 0.858 27 T HN 0.276 nan 8.240 nan 0.000 0.459 28 R N 0.616 121.070 120.500 -0.076 0.000 2.075 28 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 28 R C 2.979 179.218 176.300 -0.102 0.000 1.114 28 R CA 1.159 57.180 56.100 -0.132 0.000 0.972 28 R CB -0.411 29.783 30.300 -0.178 0.000 0.869 28 R HN 0.304 nan 8.270 nan 0.000 0.437 29 S N 1.446 117.108 115.700 -0.064 0.000 2.359 29 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 29 S C 1.864 176.439 174.600 -0.042 0.000 1.035 29 S CA 1.491 59.664 58.200 -0.045 0.000 1.018 29 S CB -0.125 63.059 63.200 -0.026 0.000 0.876 29 S HN 0.288 nan 8.310 nan 0.000 0.448 30 K N 0.905 121.282 120.400 -0.039 0.000 2.305 30 K HA 0.191 4.511 4.320 -0.000 0.000 0.199 30 K C 1.620 178.195 176.600 -0.042 0.000 1.047 30 K CA 0.702 56.968 56.287 -0.035 0.000 0.976 30 K CB -0.108 32.375 32.500 -0.027 0.000 0.765 30 K HN 0.305 nan 8.250 nan 0.000 0.474 31 A N 0.303 123.091 122.820 -0.054 0.000 2.275 31 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 31 A C 1.579 179.121 177.584 -0.070 0.000 1.201 31 A CA 0.028 52.030 52.037 -0.059 0.000 0.843 31 A CB -0.117 18.843 19.000 -0.066 0.000 0.873 31 A HN 0.406 nan 8.150 nan 0.000 0.492 32 I N -1.733 118.793 120.570 -0.073 0.000 3.616 32 I HA 0.121 4.291 4.170 -0.000 0.000 0.296 32 I C 1.830 177.918 176.117 -0.047 0.000 1.226 32 I CA 0.339 61.595 61.300 -0.073 0.000 1.394 32 I CB 0.197 38.139 38.000 -0.096 0.000 1.171 32 I HN 0.259 nan 8.210 nan 0.000 0.442 33 L N 0.964 122.163 121.223 -0.041 0.000 1.961 33 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 33 L C 2.821 179.673 176.870 -0.030 0.000 1.075 33 L CA 1.681 56.502 54.840 -0.031 0.000 0.749 33 L CB -0.820 41.221 42.059 -0.030 0.000 0.890 33 L HN 0.245 nan 8.230 nan 0.000 0.433 34 A N -0.098 122.703 122.820 -0.031 0.000 1.948 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 34 A C 2.416 179.985 177.584 -0.025 0.000 1.177 34 A CA 1.957 53.977 52.037 -0.028 0.000 0.636 34 A CB -0.841 18.142 19.000 -0.028 0.000 0.815 34 A HN 0.494 nan 8.150 nan 0.000 0.449 35 A N -0.728 122.075 122.820 -0.029 0.000 2.019 35 A HA 0.248 4.568 4.320 -0.000 0.000 0.219 35 A C 2.200 179.772 177.584 -0.021 0.000 1.164 35 A CA 1.777 53.798 52.037 -0.026 0.000 0.644 35 A CB -0.587 18.392 19.000 -0.034 0.000 0.805 35 A HN 1.121 nan 8.150 nan 0.000 0.449 36 A N -1.897 120.910 122.820 -0.021 0.000 2.275 36 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 36 A C 1.495 179.071 177.584 -0.014 0.000 1.201 36 A CA 0.992 53.020 52.037 -0.015 0.000 0.843 36 A CB -0.653 18.338 19.000 -0.014 0.000 0.873 36 A HN 1.868 nan 8.150 nan 0.000 0.492 37 G N -0.013 108.777 108.800 -0.017 0.000 2.255 37 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.239 37 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.239 37 G C -0.380 174.509 174.900 -0.018 0.000 1.083 37 G CA 0.103 45.193 45.100 -0.016 0.000 0.826 37 G HN 0.405 nan 8.290 nan 0.000 0.493 38 I N 0.366 120.922 120.570 -0.023 0.000 2.448 38 I HA 0.574 4.744 4.170 -0.000 0.000 0.281 38 I C 0.777 176.872 176.117 -0.035 0.000 1.027 38 I CA -1.338 59.947 61.300 -0.026 0.000 1.111 38 I CB 0.985 38.971 38.000 -0.024 0.000 1.236 38 I HN 0.436 nan 8.210 nan 0.000 0.452 39 A N 5.368 128.164 122.820 -0.041 0.000 2.770 39 A HA 0.157 4.477 4.320 -0.000 0.000 0.292 39 A C 1.456 178.995 177.584 -0.074 0.000 1.604 39 A CA -0.158 51.848 52.037 -0.052 0.000 1.271 39 A CB -0.520 18.448 19.000 -0.052 0.000 1.075 39 A HN 0.810 nan 8.150 nan 0.000 0.573 40 E N 1.425 121.585 120.200 -0.068 0.000 2.253 40 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 40 E C 0.417 176.926 176.600 -0.152 0.000 1.014 40 E CA 1.980 58.330 56.400 -0.082 0.000 0.823 40 E CB -0.324 29.345 29.700 -0.053 0.000 0.736 40 E HN 0.633 nan 8.360 nan 0.000 0.478 41 D N 0.650 120.959 120.400 -0.152 0.000 2.311 41 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 41 D C 1.308 177.376 176.300 -0.386 0.000 0.972 41 D CA 1.409 55.276 54.000 -0.221 0.000 0.887 41 D CB -0.340 40.383 40.800 -0.130 0.000 0.915 41 D HN 0.409 nan 8.370 nan 0.000 0.497 42 V N -2.253 117.489 119.914 -0.288 0.000 3.882 42 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 42 V C 0.772 176.686 176.094 -0.300 0.000 1.026 42 V CA -0.724 61.418 62.300 -0.263 0.000 0.841 42 V CB 0.610 32.359 31.823 -0.124 0.000 1.206 42 V HN -0.221 nan 8.190 nan 0.000 0.404 43 K N -0.819 119.515 120.400 -0.109 0.000 2.415 43 K HA 0.609 4.929 4.320 -0.000 0.000 0.275 43 K C 0.490 177.091 176.600 0.001 0.000 1.019 43 K CA 0.041 56.330 56.287 0.003 0.000 1.173 43 K CB 0.488 33.008 32.500 0.033 0.000 1.602 43 K HN 0.687 nan 8.250 nan 0.000 0.717 44 I N -3.215 117.370 120.570 0.025 0.000 4.240 44 I HA 0.237 4.407 4.170 -0.000 0.000 0.331 44 I C 0.417 176.551 176.117 0.029 0.000 1.381 44 I CA 0.174 61.489 61.300 0.025 0.000 1.136 44 I CB 1.187 39.209 38.000 0.037 0.000 1.137 44 I HN 0.151 nan 8.210 nan 0.000 0.411 45 S N 1.003 116.722 115.700 0.032 0.000 2.572 45 S HA 0.127 4.597 4.470 -0.000 0.000 0.228 45 S C 1.261 175.876 174.600 0.025 0.000 0.963 45 S CA 0.424 58.648 58.200 0.040 0.000 0.939 45 S CB -0.231 63.010 63.200 0.068 0.000 0.804 45 S HN 0.725 nan 8.310 nan 0.000 0.480 46 E N 1.295 121.502 120.200 0.011 0.000 2.489 46 E HA 0.205 4.555 4.350 -0.000 0.000 0.204 46 E C 0.420 177.020 176.600 0.000 0.000 1.006 46 E CA -0.266 56.135 56.400 0.003 0.000 0.936 46 E CB -0.284 29.410 29.700 -0.010 0.000 1.002 46 E HN 0.541 nan 8.360 nan 0.000 0.488 47 L N -1.114 120.111 121.223 0.002 0.000 2.331 47 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 47 L C -0.085 176.789 176.870 0.006 0.000 1.022 47 L CA -1.238 53.603 54.840 0.001 0.000 0.812 47 L CB 1.870 43.928 42.059 -0.001 0.000 1.257 47 L HN -0.213 nan 8.230 nan 0.000 0.435 48 S N 0.525 116.228 115.700 0.005 0.000 2.617 48 S HA 0.056 4.526 4.470 -0.000 0.000 0.259 48 S C 0.782 175.387 174.600 0.008 0.000 1.301 48 S CA -0.340 57.864 58.200 0.007 0.000 0.984 48 S CB 0.946 64.149 63.200 0.005 0.000 0.954 48 S HN 0.774 nan 8.310 nan 0.000 0.572 49 E N 0.678 120.883 120.200 0.009 0.000 2.515 49 E HA 0.048 4.398 4.350 -0.000 0.000 0.201 49 E C 1.579 178.184 176.600 0.008 0.000 1.071 49 E CA 0.468 56.873 56.400 0.010 0.000 0.880 49 E CB -0.631 29.075 29.700 0.010 0.000 0.828 49 E HN 0.722 nan 8.360 nan 0.000 0.540 50 G N -0.359 108.444 108.800 0.006 0.000 2.441 50 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 50 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 50 G C 1.327 176.230 174.900 0.005 0.000 1.164 50 G CA 0.087 45.190 45.100 0.005 0.000 0.811 50 G HN 0.194 nan 8.290 nan 0.000 0.535 51 Q N 0.155 119.957 119.800 0.003 0.000 2.016 51 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 51 Q C 2.346 178.348 176.000 0.004 0.000 0.978 51 Q CA 1.048 56.852 55.803 0.002 0.000 0.833 51 Q CB -0.506 28.231 28.738 -0.001 0.000 0.895 51 Q HN 0.438 nan 8.270 nan 0.000 0.427 52 I N 1.067 121.640 120.570 0.007 0.000 2.315 52 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 52 I C 1.477 177.601 176.117 0.012 0.000 1.125 52 I CA 1.695 63.001 61.300 0.010 0.000 1.392 52 I CB -0.349 37.659 38.000 0.014 0.000 1.065 52 I HN 0.154 nan 8.210 nan 0.000 0.424 53 D N -0.318 120.088 120.400 0.011 0.000 2.123 53 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 53 D C 2.306 178.613 176.300 0.012 0.000 0.976 53 D CA 1.916 55.923 54.000 0.012 0.000 0.831 53 D CB -0.232 40.574 40.800 0.010 0.000 0.974 53 D HN 0.555 nan 8.370 nan 0.000 0.469 54 T N -1.197 113.362 114.554 0.009 0.000 2.881 54 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 54 T C 2.370 177.075 174.700 0.008 0.000 1.068 54 T CA 0.720 62.825 62.100 0.008 0.000 1.131 54 T CB -0.570 68.301 68.868 0.004 0.000 0.871 54 T HN 0.131 nan 8.240 nan 0.000 0.479 55 L N 0.154 121.382 121.223 0.008 0.000 1.994 55 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 55 L C 3.331 180.211 176.870 0.016 0.000 1.071 55 L CA 1.674 56.519 54.840 0.008 0.000 0.745 55 L CB -0.538 41.526 42.059 0.008 0.000 0.892 55 L HN 0.187 nan 8.230 nan 0.000 0.431 56 R N 0.154 120.666 120.500 0.021 0.000 2.112 56 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 56 R C 2.025 178.345 176.300 0.033 0.000 1.137 56 R CA 2.268 58.385 56.100 0.029 0.000 0.944 56 R CB -0.491 29.825 30.300 0.026 0.000 0.857 56 R HN 0.357 nan 8.270 nan 0.000 0.435 57 D N -0.265 120.150 120.400 0.026 0.000 2.203 57 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 57 D C 1.693 178.015 176.300 0.036 0.000 0.997 57 D CA 1.642 55.658 54.000 0.028 0.000 0.863 57 D CB 0.113 40.925 40.800 0.020 0.000 0.928 57 D HN 0.208 nan 8.370 nan 0.000 0.458 58 E N -0.810 119.409 120.200 0.031 0.000 2.079 58 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 58 E C 1.951 178.581 176.600 0.051 0.000 0.961 58 E CA 0.672 57.090 56.400 0.030 0.000 0.823 58 E CB -0.495 29.206 29.700 0.001 0.000 0.789 58 E HN 0.152 nan 8.360 nan 0.000 0.459 59 V N 0.509 120.448 119.914 0.042 0.000 2.307 59 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 59 V C 2.092 178.266 176.094 0.134 0.000 1.045 59 V CA 2.276 64.617 62.300 0.068 0.000 1.024 59 V CB -0.555 31.295 31.823 0.044 0.000 0.651 59 V HN 0.376 nan 8.190 nan 0.000 0.449 60 A N -0.410 122.466 122.820 0.093 0.000 1.902 60 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 60 A C 2.252 179.893 177.584 0.095 0.000 1.181 60 A CA 2.085 54.172 52.037 0.085 0.000 0.623 60 A CB -0.656 18.376 19.000 0.053 0.000 0.818 60 A HN 0.605 nan 8.150 nan 0.000 0.443 61 K N -1.934 118.524 120.400 0.097 0.000 2.442 61 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 61 K C 1.048 177.730 176.600 0.136 0.000 1.044 61 K CA 0.646 56.988 56.287 0.091 0.000 0.948 61 K CB -0.214 32.334 32.500 0.080 0.000 0.762 61 K HN 0.522 nan 8.250 nan 0.000 0.472 62 F N 0.502 120.457 119.950 0.008 0.000 2.373 62 F HA 0.088 4.615 4.527 -0.000 0.000 0.208 62 F C 0.211 176.016 175.800 0.009 0.000 1.020 62 F CA -0.155 57.850 58.000 0.009 0.000 1.010 62 F CB 0.311 39.318 39.000 0.012 0.000 1.904 62 F HN -0.401 nan 8.300 nan 0.000 0.685 63 V N 2.260 122.035 119.914 -0.232 0.000 2.577 63 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 63 V C -1.026 175.096 176.094 0.046 0.000 1.052 63 V CA -0.332 61.830 62.300 -0.230 0.000 0.891 63 V CB 1.143 32.662 31.823 -0.508 0.000 1.017 63 V HN 0.608 nan 8.190 nan 0.000 0.436 64 V N 1.032 120.981 119.914 0.058 0.000 3.167 64 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 64 V C 0.693 176.812 176.094 0.042 0.000 1.207 64 V CA -0.634 61.722 62.300 0.094 0.000 1.059 64 V CB 1.822 33.718 31.823 0.122 0.000 1.079 64 V HN 0.687 nan 8.190 nan 0.000 0.446 65 E N 1.295 121.524 120.200 0.047 0.000 3.582 65 E HA -0.384 3.966 4.350 -0.000 0.000 0.452 65 E C 1.503 178.081 176.600 -0.036 0.000 1.645 65 E CA 2.340 58.730 56.400 -0.018 0.000 1.465 65 E CB -1.786 27.883 29.700 -0.052 0.000 1.382 65 E HN 1.510 nan 8.360 nan 0.000 0.405 66 G N 1.797 110.567 108.800 -0.050 0.000 2.764 66 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.219 66 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.219 66 G C 1.238 176.117 174.900 -0.035 0.000 1.259 66 G CA 1.617 46.690 45.100 -0.046 0.000 0.793 66 G HN 0.532 nan 8.290 nan 0.000 0.633 67 D N -0.063 120.318 120.400 -0.032 0.000 2.149 67 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 67 D C 2.486 178.761 176.300 -0.042 0.000 1.001 67 D CA 1.230 55.208 54.000 -0.038 0.000 0.849 67 D CB -0.090 40.685 40.800 -0.042 0.000 0.939 67 D HN 0.286 nan 8.370 nan 0.000 0.449 68 L N 0.621 121.824 121.223 -0.034 0.000 1.988 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 68 L C 2.571 179.430 176.870 -0.017 0.000 1.071 68 L CA 1.008 55.832 54.840 -0.028 0.000 0.744 68 L CB -0.155 41.906 42.059 0.004 0.000 0.893 68 L HN -0.094 nan 8.230 nan 0.000 0.433 69 R N -0.084 120.410 120.500 -0.011 0.000 2.170 69 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 69 R C 2.200 178.486 176.300 -0.022 0.000 1.145 69 R CA 1.468 57.561 56.100 -0.011 0.000 0.984 69 R CB -0.904 29.383 30.300 -0.023 0.000 0.869 69 R HN 0.479 nan 8.270 nan 0.000 0.455 70 R N 0.728 121.211 120.500 -0.029 0.000 2.073 70 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 70 R C 1.888 178.168 176.300 -0.034 0.000 1.120 70 R CA 0.945 57.026 56.100 -0.032 0.000 0.967 70 R CB 0.116 30.396 30.300 -0.033 0.000 0.862 70 R HN 0.100 nan 8.270 nan 0.000 0.436 71 E N 0.920 121.099 120.200 -0.035 0.000 2.017 71 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 71 E C 1.979 178.559 176.600 -0.034 0.000 0.997 71 E CA 1.329 57.706 56.400 -0.038 0.000 0.804 71 E CB -0.347 29.325 29.700 -0.045 0.000 0.757 71 E HN 0.411 nan 8.360 nan 0.000 0.448 72 I N 1.047 121.601 120.570 -0.027 0.000 2.502 72 I HA -0.286 3.884 4.170 -0.000 0.000 0.258 72 I C 1.840 177.933 176.117 -0.039 0.000 1.172 72 I CA 1.040 62.326 61.300 -0.023 0.000 1.430 72 I CB 0.117 38.114 38.000 -0.005 0.000 1.086 72 I HN -0.051 nan 8.210 nan 0.000 0.440 73 S N 0.290 115.966 115.700 -0.040 0.000 2.388 73 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 73 S C 1.844 176.408 174.600 -0.061 0.000 1.034 73 S CA 0.769 58.938 58.200 -0.053 0.000 0.963 73 S CB -0.031 63.145 63.200 -0.041 0.000 0.827 73 S HN 0.351 nan 8.310 nan 0.000 0.481 74 M N 2.297 121.868 119.600 -0.048 0.000 2.202 74 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 74 M C 2.372 178.642 176.300 -0.050 0.000 1.063 74 M CA 1.330 56.603 55.300 -0.045 0.000 1.097 74 M CB -1.665 30.913 32.600 -0.037 0.000 1.382 74 M HN 0.470 nan 8.290 nan 0.000 0.413 75 S N 0.654 116.323 115.700 -0.053 0.000 2.338 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.218 75 S C 1.998 176.548 174.600 -0.083 0.000 1.032 75 S CA 1.065 59.234 58.200 -0.052 0.000 0.999 75 S CB -0.975 62.201 63.200 -0.040 0.000 0.905 75 S HN 0.472 nan 8.310 nan 0.000 0.439 76 I N 2.306 122.794 120.570 -0.137 0.000 2.163 76 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 76 I C 2.688 178.686 176.117 -0.200 0.000 1.085 76 I CA 1.639 62.778 61.300 -0.270 0.000 1.347 76 I CB -0.449 37.306 38.000 -0.409 0.000 1.044 76 I HN 0.304 nan 8.210 nan 0.000 0.408 77 K N 0.418 120.740 120.400 -0.130 0.000 2.057 77 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 77 K C 2.303 178.869 176.600 -0.057 0.000 1.049 77 K CA 1.019 57.256 56.287 -0.083 0.000 0.931 77 K CB -0.315 32.149 32.500 -0.060 0.000 0.714 77 K HN 0.243 nan 8.250 nan 0.000 0.440 78 R N 2.123 122.593 120.500 -0.051 0.000 2.094 78 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 78 R C 2.200 178.487 176.300 -0.022 0.000 1.137 78 R CA 2.101 58.182 56.100 -0.031 0.000 0.943 78 R CB -0.556 29.728 30.300 -0.027 0.000 0.850 78 R HN 0.273 nan 8.270 nan 0.000 0.433 79 L N -1.329 119.879 121.223 -0.026 0.000 2.240 79 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 79 L C 2.633 179.506 176.870 0.005 0.000 1.106 79 L CA 1.279 56.118 54.840 -0.001 0.000 0.793 79 L CB -0.809 41.259 42.059 0.016 0.000 0.927 79 L HN 0.057 nan 8.230 nan 0.000 0.446 80 M N 1.127 120.716 119.600 -0.019 0.000 2.346 80 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 80 M C 0.627 176.928 176.300 0.001 0.000 1.064 80 M CA 1.956 57.254 55.300 -0.004 0.000 1.083 80 M CB -0.366 32.217 32.600 -0.028 0.000 1.399 80 M HN 0.711 nan 8.290 nan 0.000 0.435 81 D N -1.288 119.110 120.400 -0.003 0.000 2.462 81 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 81 D C 1.035 177.338 176.300 0.005 0.000 1.173 81 D CA -0.008 53.992 54.000 -0.000 0.000 0.831 81 D CB -0.328 40.469 40.800 -0.006 0.000 1.001 81 D HN 0.350 nan 8.370 nan 0.000 0.499 82 L N -0.266 120.963 121.223 0.011 0.000 2.616 82 L HA 0.376 4.716 4.340 -0.000 0.000 0.229 82 L C 1.559 178.443 176.870 0.023 0.000 1.110 82 L CA 0.374 55.224 54.840 0.016 0.000 0.884 82 L CB 0.082 42.153 42.059 0.019 0.000 1.115 82 L HN 0.345 nan 8.230 nan 0.000 0.481 83 G N 0.854 109.669 108.800 0.025 0.000 2.155 83 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 83 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 83 G C 0.506 175.435 174.900 0.048 0.000 0.983 83 G CA 0.291 45.409 45.100 0.030 0.000 0.676 83 G HN 0.500 nan 8.290 nan 0.000 0.528 84 C N -2.095 117.239 119.300 0.057 0.000 2.595 84 C HA 0.687 5.147 4.460 -0.000 0.000 0.384 84 C C 1.723 176.785 174.990 0.120 0.000 1.289 84 C CA -0.402 58.670 59.018 0.091 0.000 2.372 84 C CB 0.322 28.113 27.740 0.085 0.000 2.593 84 C HN 0.529 nan 8.230 nan 0.000 0.639 85 Y N 1.766 122.079 120.300 0.022 0.000 2.139 85 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 85 Y C 2.708 178.623 175.900 0.025 0.000 1.179 85 Y CA 2.557 60.666 58.100 0.016 0.000 1.161 85 Y CB -0.366 38.098 38.460 0.008 0.000 0.970 85 Y HN 0.770 nan 8.280 nan 0.000 0.511 86 R N -0.769 119.794 120.500 0.104 0.000 2.082 86 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 86 R C 2.658 179.032 176.300 0.124 0.000 1.136 86 R CA 1.459 57.612 56.100 0.088 0.000 0.935 86 R CB -1.257 29.152 30.300 0.181 0.000 0.842 86 R HN 0.494 nan 8.270 nan 0.000 0.430 87 G N 1.402 110.270 108.800 0.113 0.000 2.459 87 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 87 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 87 G C 1.486 176.407 174.900 0.034 0.000 1.183 87 G CA 0.914 46.069 45.100 0.092 0.000 0.776 87 G HN 0.130 nan 8.290 nan 0.000 0.552 88 L N -0.174 121.031 121.223 -0.030 0.000 2.013 88 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 88 L C 3.137 179.917 176.870 -0.150 0.000 1.073 88 L CA 1.247 56.041 54.840 -0.077 0.000 0.753 88 L CB -0.444 41.564 42.059 -0.086 0.000 0.890 88 L HN 0.055 nan 8.230 nan 0.000 0.432 89 R N -0.849 119.479 120.500 -0.286 0.000 2.115 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 89 R C 2.229 178.378 176.300 -0.252 0.000 1.111 89 R CA 1.063 56.942 56.100 -0.369 0.000 0.976 89 R CB -0.660 29.292 30.300 -0.580 0.000 0.870 89 R HN 0.523 nan 8.270 nan 0.000 0.445 90 H N 0.606 119.606 119.070 -0.117 0.000 2.428 90 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 90 H C 1.805 177.100 175.328 -0.055 0.000 1.062 90 H CA 1.484 57.491 56.048 -0.069 0.000 1.350 90 H CB 0.299 30.032 29.762 -0.049 0.000 1.403 90 H HN 0.159 nan 8.280 nan 0.000 0.533 91 R N 0.275 120.808 120.500 0.055 0.000 2.310 91 R HA 0.093 4.433 4.340 -0.000 0.000 0.202 91 R C 1.242 177.537 176.300 -0.008 0.000 0.933 91 R CA 0.394 56.507 56.100 0.022 0.000 1.054 91 R CB 0.145 30.453 30.300 0.012 0.000 0.985 91 R HN -0.103 nan 8.270 nan 0.000 0.489 92 R N 0.678 121.157 120.500 -0.036 0.000 2.468 92 R HA 0.231 4.571 4.340 -0.000 0.000 0.280 92 R C 0.453 176.725 176.300 -0.046 0.000 0.963 92 R CA 0.435 56.507 56.100 -0.046 0.000 1.083 92 R CB 0.578 30.835 30.300 -0.071 0.000 1.200 92 R HN 0.535 nan 8.270 nan 0.000 0.541 93 G N 1.746 110.525 108.800 -0.036 0.000 2.269 93 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.277 93 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.277 93 G C 0.147 175.014 174.900 -0.054 0.000 1.008 93 G CA 0.637 45.718 45.100 -0.031 0.000 0.774 93 G HN 0.241 nan 8.290 nan 0.000 0.511 94 L N 0.625 121.793 121.223 -0.093 0.000 2.322 94 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 94 L C -1.563 175.220 176.870 -0.145 0.000 1.012 94 L CA -2.652 52.129 54.840 -0.099 0.000 0.815 94 L CB 1.928 43.929 42.059 -0.096 0.000 1.295 94 L HN -0.113 nan 8.230 nan 0.000 0.438 95 P HA -0.008 nan 4.420 nan 0.000 0.268 95 P C 0.040 177.262 177.300 -0.130 0.000 1.208 95 P CA -0.052 62.986 63.100 -0.102 0.000 0.777 95 P CB 1.362 33.037 31.700 -0.042 0.000 0.875 96 V N 1.681 121.520 119.914 -0.126 0.000 3.572 96 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 96 V C 1.757 177.886 176.094 0.057 0.000 1.324 96 V CA 0.581 62.836 62.300 -0.075 0.000 1.068 96 V CB -0.661 31.058 31.823 -0.173 0.000 0.837 96 V HN 0.334 nan 8.190 nan 0.000 0.450 97 R N 1.782 122.299 120.500 0.028 0.000 2.514 97 R HA 0.234 4.574 4.340 -0.000 0.000 0.216 97 R C 1.719 178.050 176.300 0.052 0.000 1.295 97 R CA 0.509 56.635 56.100 0.043 0.000 1.246 97 R CB -1.098 29.217 30.300 0.026 0.000 1.057 97 R HN 0.546 nan 8.270 nan 0.000 0.490 98 G N -0.084 108.769 108.800 0.089 0.000 2.175 98 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.265 98 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.265 98 G C -0.061 174.868 174.900 0.048 0.000 0.979 98 G CA 0.513 45.660 45.100 0.078 0.000 0.663 98 G HN 0.445 nan 8.290 nan 0.000 0.533 99 Q N -0.064 119.758 119.800 0.037 0.000 2.432 99 Q HA 0.400 4.740 4.340 -0.000 0.000 0.264 99 Q C 1.050 177.064 176.000 0.024 0.000 1.035 99 Q CA 0.213 56.030 55.803 0.022 0.000 0.908 99 Q CB 0.269 29.015 28.738 0.013 0.000 1.280 99 Q HN 0.712 nan 8.270 nan 0.000 0.455 100 R N 0.559 121.069 120.500 0.017 0.000 2.543 100 R HA -0.022 4.318 4.340 -0.000 0.000 0.348 100 R C 0.304 176.612 176.300 0.013 0.000 0.981 100 R CA 0.589 56.699 56.100 0.016 0.000 1.019 100 R CB -0.619 29.688 30.300 0.011 0.000 0.944 100 R HN 0.757 nan 8.270 nan 0.000 0.425 101 T N 0.304 114.869 114.554 0.018 0.000 3.139 101 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 101 T C 0.851 175.554 174.700 0.004 0.000 1.164 101 T CA 0.984 63.089 62.100 0.008 0.000 1.075 101 T CB -0.161 68.714 68.868 0.012 0.000 0.904 101 T HN 0.748 nan 8.240 nan 0.000 0.540 102 K N 1.791 122.196 120.400 0.007 0.000 3.383 102 K HA 0.225 4.545 4.320 -0.000 0.000 0.164 102 K C 0.854 177.455 176.600 0.003 0.000 1.145 102 K CA -0.115 56.175 56.287 0.005 0.000 1.507 102 K CB -1.144 31.359 32.500 0.006 0.000 2.086 102 K HN 0.211 nan 8.250 nan 0.000 0.502 103 T N 0.086 114.642 114.554 0.003 0.000 2.903 103 T HA 0.123 4.473 4.350 -0.000 0.000 0.314 103 T C -0.484 174.217 174.700 0.002 0.000 1.078 103 T CA -0.292 61.809 62.100 0.002 0.000 1.114 103 T CB -0.429 68.440 68.868 0.002 0.000 0.987 103 T HN 0.641 nan 8.240 nan 0.000 0.548 104 N N 0.354 119.055 118.700 0.001 0.000 2.394 104 N HA 0.111 4.851 4.740 -0.000 0.000 0.288 104 N C -0.006 175.504 175.510 0.000 0.000 1.501 104 N CA 0.892 53.943 53.050 0.001 0.000 0.707 104 N CB -1.306 37.182 38.487 0.002 0.000 0.936 104 N HN 1.279 nan 8.380 nan 0.000 0.475 105 A N 0.869 123.688 122.820 -0.001 0.000 2.381 105 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 105 A C 1.574 179.156 177.584 -0.004 0.000 2.810 105 A CA -0.241 51.793 52.037 -0.004 0.000 1.564 105 A CB 0.165 19.161 19.000 -0.007 0.000 0.368 105 A HN 0.296 nan 8.150 nan 0.000 0.558 106 R N 0.144 120.643 120.500 -0.001 0.000 2.122 106 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 106 R C 2.134 178.434 176.300 0.001 0.000 1.129 106 R CA 2.182 58.282 56.100 -0.000 0.000 0.925 106 R CB -1.360 28.941 30.300 0.001 0.000 0.850 106 R HN 0.522 nan 8.270 nan 0.000 0.431 107 T N 0.512 115.068 114.554 0.003 0.000 2.869 107 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 107 T C 1.791 176.494 174.700 0.005 0.000 1.082 107 T CA 1.826 63.929 62.100 0.005 0.000 1.123 107 T CB 0.003 68.875 68.868 0.007 0.000 0.856 107 T HN 0.159 nan 8.240 nan 0.000 0.499 108 R N 0.869 121.368 120.500 -0.001 0.000 1.991 108 R HA 0.161 4.501 4.340 -0.000 0.000 0.205 108 R C 2.434 178.729 176.300 -0.008 0.000 1.356 108 R CA 1.784 57.880 56.100 -0.007 0.000 1.066 108 R CB -0.418 29.870 30.300 -0.019 0.000 0.854 108 R HN 0.400 nan 8.270 nan 0.000 0.487 109 K N -1.008 119.384 120.400 -0.013 0.000 2.002 109 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 109 K C 0.738 177.335 176.600 -0.005 0.000 1.048 109 K CA 1.236 57.516 56.287 -0.012 0.000 0.930 109 K CB -0.475 32.017 32.500 -0.015 0.000 0.714 109 K HN 0.489 nan 8.250 nan 0.000 0.438 110 G N -0.131 108.667 108.800 -0.003 0.000 2.316 110 G HA2 0.000 3.960 3.960 -0.000 0.000 0.349 110 G HA3 0.000 3.960 3.960 -0.000 0.000 0.349 110 G C -2.904 171.996 174.900 -0.001 0.000 1.274 110 G CA -0.637 44.463 45.100 -0.000 0.000 1.018 110 G HN 0.174 nan 8.290 nan 0.000 0.486 111 P HA 0.277 nan 4.420 nan 0.000 0.273 111 P C -0.384 176.915 177.300 -0.000 0.000 1.250 111 P CA -0.306 62.794 63.100 0.001 0.000 0.793 111 P CB 0.333 32.033 31.700 0.001 0.000 1.011 112 R N 0.888 121.388 120.500 -0.000 0.000 2.421 112 R HA 0.224 4.564 4.340 -0.000 0.000 0.305 112 R C 0.321 176.621 176.300 -0.000 0.000 1.039 112 R CA -0.205 55.895 56.100 -0.000 0.000 1.003 112 R CB -0.642 29.658 30.300 0.000 0.000 0.959 112 R HN 0.381 nan 8.270 nan 0.000 0.427 113 K N 0.000 120.400 120.400 -0.001 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 113 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543