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 1ves_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLP LGDYNYSLLF DATA SEQUENCE RGEKGAGTAL TVK 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 0.000 177.784 177.584 0.333 0.000 1.274 1 A CA 0.000 52.168 52.037 0.218 0.000 0.836 1 A CB 0.000 19.100 19.000 0.167 0.000 0.831 2 W N 1.029 122.362 121.300 0.056 0.000 3.083 2 W HA 0.712 5.372 4.660 0.000 0.000 0.333 2 W C -2.070 174.478 176.519 0.048 0.000 1.217 2 W CA -1.197 56.175 57.345 0.044 0.000 1.170 2 W CB 0.898 30.372 29.460 0.024 0.000 1.437 2 W HN 0.647 nan 8.180 nan 0.000 0.557 3 V N 2.807 122.778 119.914 0.094 0.000 2.350 3 V HA 0.085 4.206 4.120 0.000 0.000 0.276 3 V C -0.468 175.543 176.094 -0.140 0.000 1.028 3 V CA -0.034 62.202 62.300 -0.107 0.000 0.860 3 V CB 1.056 32.869 31.823 -0.017 0.000 0.990 3 V HN 0.467 nan 8.190 nan 0.000 0.453 4 D N 4.778 124.888 120.400 -0.483 0.000 2.428 4 D HA 0.177 4.817 4.640 0.000 0.000 0.221 4 D C -0.123 176.073 176.300 -0.173 0.000 1.123 4 D CA -0.029 53.743 54.000 -0.379 0.000 0.869 4 D CB 0.911 41.257 40.800 -0.756 0.000 1.032 4 D HN 0.635 nan 8.370 nan 0.000 0.506 5 Q N 2.790 122.565 119.800 -0.041 0.000 2.290 5 Q HA 0.501 4.842 4.340 0.000 0.000 0.259 5 Q C -1.014 174.997 176.000 0.018 0.000 0.941 5 Q CA -0.591 55.186 55.803 -0.044 0.000 0.912 5 Q CB 0.980 29.701 28.738 -0.027 0.000 1.244 5 Q HN 0.497 nan 8.270 nan 0.000 0.441 6 T N 1.435 115.995 114.554 0.010 0.000 2.903 6 T HA 0.677 5.027 4.350 0.000 0.000 0.299 6 T C -2.783 171.933 174.700 0.027 0.000 1.093 6 T CA -1.908 60.208 62.100 0.026 0.000 1.002 6 T CB 1.767 70.645 68.868 0.016 0.000 1.127 6 T HN 0.415 nan 8.240 nan 0.000 0.488 7 P HA 0.395 nan 4.420 nan 0.000 0.278 7 P C 0.408 177.736 177.300 0.046 0.000 1.258 7 P CA -0.660 62.458 63.100 0.030 0.000 0.811 7 P CB 1.087 32.797 31.700 0.018 0.000 1.063 8 R N -0.204 120.325 120.500 0.049 0.000 2.115 8 R HA 0.057 4.397 4.340 0.000 0.000 0.226 8 R C 1.170 177.505 176.300 0.058 0.000 1.100 8 R CA 1.253 57.388 56.100 0.058 0.000 0.980 8 R CB -1.073 29.259 30.300 0.053 0.000 0.875 8 R HN 0.713 nan 8.270 nan 0.000 0.445 9 T N -3.195 111.386 114.554 0.045 0.000 2.864 9 T HA 0.800 5.150 4.350 0.000 0.000 0.299 9 T C -1.274 173.443 174.700 0.029 0.000 1.166 9 T CA -0.641 61.485 62.100 0.043 0.000 1.007 9 T CB 2.690 71.581 68.868 0.038 0.000 1.219 9 T HN 0.143 nan 8.240 nan 0.000 0.506 10 A N 1.003 123.838 122.820 0.026 0.000 2.577 10 A HA 0.722 5.043 4.320 0.000 0.000 0.297 10 A C -0.568 177.024 177.584 0.013 0.000 1.060 10 A CA -0.833 51.210 52.037 0.010 0.000 0.697 10 A CB 1.617 20.612 19.000 -0.009 0.000 1.281 10 A HN 0.928 nan 8.150 nan 0.000 0.402 11 T N 1.846 116.404 114.554 0.007 0.000 2.807 11 T HA 0.663 5.013 4.350 0.000 0.000 0.279 11 T C -0.458 174.241 174.700 -0.002 0.000 0.993 11 T CA -0.209 61.896 62.100 0.008 0.000 0.970 11 T CB 1.238 70.112 68.868 0.010 0.000 0.950 11 T HN 0.615 nan 8.240 nan 0.000 0.441 12 K N 1.645 122.043 120.400 -0.003 0.000 2.444 12 K HA 0.546 4.866 4.320 0.000 0.000 0.252 12 K C -0.528 176.069 176.600 -0.006 0.000 0.993 12 K CA -0.894 55.386 56.287 -0.011 0.000 0.847 12 K CB 1.459 33.945 32.500 -0.024 0.000 1.340 12 K HN 0.376 nan 8.250 nan 0.000 0.446 13 E N 0.406 120.600 120.200 -0.010 0.000 2.280 13 E HA 0.144 4.494 4.350 0.000 0.000 0.264 13 E C -0.400 176.193 176.600 -0.011 0.000 1.064 13 E CA -0.432 55.963 56.400 -0.008 0.000 0.900 13 E CB 1.165 30.859 29.700 -0.009 0.000 1.123 13 E HN 0.722 nan 8.360 nan 0.000 0.418 14 T N -1.862 112.687 114.554 -0.008 0.000 2.916 14 T HA 0.373 4.723 4.350 0.000 0.000 0.303 14 T C 1.067 175.756 174.700 -0.019 0.000 1.025 14 T CA 0.494 62.586 62.100 -0.012 0.000 1.142 14 T CB 0.679 69.543 68.868 -0.007 0.000 0.947 14 T HN 0.657 nan 8.240 nan 0.000 0.544 15 G N 2.680 111.464 108.800 -0.028 0.000 2.313 15 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 15 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 15 G C 0.045 174.922 174.900 -0.039 0.000 1.023 15 G CA 0.070 45.151 45.100 -0.033 0.000 0.626 15 G HN 0.888 nan 8.290 nan 0.000 0.503 16 E N 1.027 121.205 120.200 -0.036 0.000 2.397 16 E HA 0.501 4.851 4.350 0.000 0.000 0.254 16 E C 0.631 177.198 176.600 -0.056 0.000 1.231 16 E CA 0.454 56.829 56.400 -0.041 0.000 0.954 16 E CB 0.789 30.468 29.700 -0.034 0.000 1.024 16 E HN 0.612 nan 8.360 nan 0.000 0.481 17 S N 0.253 115.916 115.700 -0.061 0.000 2.689 17 S HA 0.624 5.095 4.470 0.000 0.000 0.306 17 S C -0.728 173.822 174.600 -0.084 0.000 1.104 17 S CA -1.004 57.148 58.200 -0.080 0.000 0.973 17 S CB 1.229 64.380 63.200 -0.081 0.000 1.121 17 S HN 0.403 nan 8.310 nan 0.000 0.523 18 L N 1.315 122.472 121.223 -0.111 0.000 2.385 18 L HA 0.569 4.909 4.340 0.000 0.000 0.273 18 L C -1.194 175.596 176.870 -0.134 0.000 0.990 18 L CA -0.312 54.455 54.840 -0.122 0.000 0.821 18 L CB 2.240 44.196 42.059 -0.171 0.000 1.279 18 L HN 0.911 nan 8.230 nan 0.000 0.412 19 T N 5.625 120.116 114.554 -0.105 0.000 2.771 19 T HA 0.556 4.906 4.350 0.000 0.000 0.281 19 T C -0.104 174.546 174.700 -0.083 0.000 0.982 19 T CA -0.214 61.824 62.100 -0.104 0.000 0.978 19 T CB 1.150 69.975 68.868 -0.071 0.000 0.930 19 T HN 0.341 nan 8.240 nan 0.000 0.447 20 I N 3.935 124.450 120.570 -0.091 0.000 2.354 20 I HA 0.372 4.542 4.170 0.000 0.000 0.292 20 I C -0.027 176.132 176.117 0.069 0.000 0.989 20 I CA -0.908 60.399 61.300 0.012 0.000 1.188 20 I CB 1.180 39.244 38.000 0.108 0.000 1.342 20 I HN 0.438 nan 8.210 nan 0.000 0.457 21 N N 5.319 124.047 118.700 0.048 0.000 2.372 21 N HA 0.438 5.178 4.740 0.000 0.000 0.291 21 N C -1.372 174.091 175.510 -0.078 0.000 1.024 21 N CA -0.338 52.715 53.050 0.005 0.000 0.873 21 N CB 2.206 40.681 38.487 -0.020 0.000 1.206 21 N HN 0.482 nan 8.380 nan 0.000 0.486 22 c N 1.849 120.302 118.600 -0.245 0.000 2.408 22 c HA 0.591 5.161 4.570 0.000 0.000 0.321 22 c C -0.005 173.779 174.090 -0.510 0.000 1.245 22 c CA -0.617 55.375 56.329 -0.562 0.000 1.523 22 c CB 0.964 42.728 42.510 -1.244 0.000 2.178 22 c HN 0.393 nan 8.230 nan 0.000 0.488 23 V N 4.860 124.570 119.914 -0.340 0.000 2.531 23 V HA 0.409 4.529 4.120 0.000 0.000 0.301 23 V C -0.239 175.735 176.094 -0.201 0.000 1.034 23 V CA -0.538 61.646 62.300 -0.193 0.000 0.865 23 V CB 1.751 33.462 31.823 -0.188 0.000 0.995 23 V HN 0.764 nan 8.190 nan 0.000 0.424 24 L N 6.275 127.494 121.223 -0.006 0.000 2.278 24 L HA 0.547 4.887 4.340 0.000 0.000 0.287 24 L C -0.088 176.705 176.870 -0.129 0.000 1.072 24 L CA -0.030 54.795 54.840 -0.024 0.000 0.819 24 L CB 0.526 42.669 42.059 0.140 0.000 1.176 24 L HN 0.717 nan 8.230 nan 0.000 0.435 25 R N 3.991 124.311 120.500 -0.301 0.000 2.778 25 R HA 0.306 4.646 4.340 0.000 0.000 0.277 25 R C -0.704 175.547 176.300 -0.083 0.000 0.977 25 R CA -0.915 55.012 56.100 -0.288 0.000 0.950 25 R CB 1.272 31.183 30.300 -0.648 0.000 1.165 25 R HN 0.596 nan 8.270 nan 0.000 0.474 26 D N 0.130 120.540 120.400 0.016 0.000 2.697 26 D HA -0.187 4.454 4.640 0.000 0.000 0.235 26 D C -0.838 175.488 176.300 0.043 0.000 1.167 26 D CA 1.236 55.280 54.000 0.073 0.000 0.656 26 D CB -0.920 39.987 40.800 0.179 0.000 1.025 26 D HN 0.656 nan 8.370 nan 0.000 0.419 27 A N -0.201 122.623 122.820 0.007 0.000 2.306 27 A HA 0.651 4.972 4.320 0.000 0.000 0.314 27 A C 1.293 178.806 177.584 -0.119 0.000 1.164 27 A CA -0.048 51.977 52.037 -0.020 0.000 0.822 27 A CB 1.159 20.187 19.000 0.046 0.000 1.130 27 A HN 0.083 nan 8.150 nan 0.000 0.496 28 S N 0.894 116.419 115.700 -0.291 0.000 2.427 28 S HA 0.214 4.684 4.470 0.000 0.000 0.224 28 S C 0.064 174.382 174.600 -0.469 0.000 1.047 28 S CA 0.367 58.285 58.200 -0.470 0.000 0.953 28 S CB -0.251 62.469 63.200 -0.800 0.000 0.824 28 S HN 0.539 nan 8.310 nan 0.000 0.502 29 F N 2.574 122.332 119.950 -0.321 0.000 2.379 29 F HA 0.427 4.955 4.527 0.000 0.000 0.332 29 F C 0.790 176.483 175.800 -0.178 0.000 1.096 29 F CA -1.744 56.006 58.000 -0.418 0.000 1.105 29 F CB 0.322 38.655 39.000 -1.111 0.000 1.189 29 F HN -0.015 nan 8.300 nan 0.000 0.515 30 E N 1.671 121.967 120.200 0.160 0.000 2.360 30 E HA 0.122 4.473 4.350 0.000 0.000 0.269 30 E C -0.695 176.056 176.600 0.251 0.000 1.022 30 E CA -0.715 55.780 56.400 0.158 0.000 0.887 30 E CB 1.010 30.777 29.700 0.112 0.000 0.990 30 E HN 0.359 nan 8.360 nan 0.000 0.426 31 L N 4.639 125.972 121.223 0.183 0.000 2.477 31 L HA -0.053 4.287 4.340 0.000 0.000 0.272 31 L C 0.680 177.563 176.870 0.021 0.000 1.157 31 L CA 0.626 55.515 54.840 0.083 0.000 0.889 31 L CB 0.285 42.325 42.059 -0.031 0.000 1.158 31 L HN 0.406 nan 8.230 nan 0.000 0.473 32 K N 2.399 122.791 120.400 -0.012 0.000 2.157 32 K HA 0.249 4.569 4.320 0.000 0.000 0.207 32 K C 0.085 176.634 176.600 -0.085 0.000 1.030 32 K CA 0.474 56.743 56.287 -0.031 0.000 0.965 32 K CB -0.118 32.373 32.500 -0.014 0.000 0.877 32 K HN 0.701 nan 8.250 nan 0.000 0.460 33 D N -0.373 119.961 120.400 -0.109 0.000 2.531 33 D HA 0.356 4.997 4.640 0.000 0.000 0.244 33 D C -1.132 175.103 176.300 -0.109 0.000 1.090 33 D CA -0.318 53.595 54.000 -0.146 0.000 0.989 33 D CB 1.909 42.551 40.800 -0.262 0.000 1.433 33 D HN 0.154 nan 8.370 nan 0.000 0.492 34 T N -1.991 112.499 114.554 -0.107 0.000 2.883 34 T HA 0.855 5.205 4.350 0.000 0.000 0.296 34 T C -0.090 174.653 174.700 0.072 0.000 1.117 34 T CA -0.902 61.163 62.100 -0.058 0.000 1.006 34 T CB 1.675 70.428 68.868 -0.192 0.000 1.191 34 T HN 0.463 nan 8.240 nan 0.000 0.508 35 G N -0.570 108.308 108.800 0.129 0.000 2.690 35 G HA2 0.612 4.573 3.960 0.000 0.000 0.293 35 G HA3 0.612 4.573 3.960 0.000 0.000 0.293 35 G C -2.398 172.352 174.900 -0.250 0.000 1.399 35 G CA -1.000 44.120 45.100 0.033 0.000 0.890 35 G HN 0.683 nan 8.290 nan 0.000 0.485 36 W N -0.217 120.879 121.300 -0.340 0.000 2.915 36 W HA 0.724 5.385 4.660 0.000 0.000 0.337 36 W C -1.324 174.844 176.519 -0.586 0.000 1.102 36 W CA -0.612 56.596 57.345 -0.228 0.000 1.224 36 W CB 2.281 31.692 29.460 -0.081 0.000 1.416 36 W HN 0.476 nan 8.180 nan 0.000 0.503 37 Y N 1.420 121.852 120.300 0.220 0.000 2.534 37 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 37 Y C -0.187 175.700 175.900 -0.022 0.000 1.031 37 Y CA -1.649 56.489 58.100 0.064 0.000 1.022 37 Y CB 2.360 40.836 38.460 0.027 0.000 1.292 37 Y HN 0.413 nan 8.280 nan 0.000 0.459 38 R N -1.120 119.384 120.500 0.008 0.000 2.668 38 R HA 0.769 5.110 4.340 0.000 0.000 0.272 38 R C -1.777 174.442 176.300 -0.136 0.000 1.019 38 R CA -0.958 55.002 56.100 -0.232 0.000 0.894 38 R CB 1.417 31.286 30.300 -0.718 0.000 1.228 38 R HN 0.458 nan 8.270 nan 0.000 0.460 39 T N 2.922 117.395 114.554 -0.135 0.000 2.781 39 T HA 0.234 4.584 4.350 0.000 0.000 0.305 39 T C -0.378 174.264 174.700 -0.096 0.000 1.001 39 T CA -0.792 61.260 62.100 -0.079 0.000 0.950 39 T CB 0.328 69.174 68.868 -0.038 0.000 0.955 39 T HN 0.586 nan 8.240 nan 0.000 0.471 40 K N 2.699 123.053 120.400 -0.076 0.000 2.107 40 K HA 0.493 4.814 4.320 0.000 0.000 0.251 40 K C 0.117 176.715 176.600 -0.002 0.000 1.012 40 K CA -0.995 55.268 56.287 -0.041 0.000 0.920 40 K CB 0.843 33.333 32.500 -0.017 0.000 1.033 40 K HN 0.330 nan 8.250 nan 0.000 0.478 41 L N 1.266 122.502 121.223 0.022 0.000 2.514 41 L HA 0.118 4.458 4.340 0.000 0.000 0.280 41 L C 1.081 177.963 176.870 0.020 0.000 1.223 41 L CA 2.052 56.908 54.840 0.027 0.000 0.864 41 L CB 0.067 42.150 42.059 0.040 0.000 1.118 41 L HN 1.048 nan 8.230 nan 0.000 0.494 42 G N 2.293 111.103 108.800 0.017 0.000 2.189 42 G HA2 -0.288 3.673 3.960 0.000 0.000 0.267 42 G HA3 -0.288 3.673 3.960 0.000 0.000 0.267 42 G C 0.262 175.168 174.900 0.010 0.000 0.975 42 G CA 0.413 45.522 45.100 0.014 0.000 0.644 42 G HN 1.084 nan 8.290 nan 0.000 0.537 43 S N -1.976 113.728 115.700 0.007 0.000 2.570 43 S HA 0.740 5.210 4.470 0.000 0.000 0.286 43 S C 0.627 175.228 174.600 0.000 0.000 1.099 43 S CA 0.812 59.015 58.200 0.004 0.000 0.913 43 S CB 2.063 65.264 63.200 0.002 0.000 1.085 43 S HN 0.422 nan 8.310 nan 0.000 0.480 44 T N 2.466 117.020 114.554 -0.000 0.000 3.023 44 T HA 0.328 4.678 4.350 0.000 0.000 0.253 44 T C -0.046 174.652 174.700 -0.005 0.000 1.038 44 T CA 0.120 62.218 62.100 -0.002 0.000 0.962 44 T CB -0.451 68.417 68.868 -0.000 0.000 1.018 44 T HN 0.657 nan 8.240 nan 0.000 0.521 45 N N 2.506 121.204 118.700 -0.003 0.000 2.422 45 N HA 0.224 4.965 4.740 0.000 0.000 0.266 45 N C -0.609 174.900 175.510 -0.002 0.000 1.007 45 N CA -0.295 52.754 53.050 -0.002 0.000 0.941 45 N CB 1.225 39.714 38.487 0.003 0.000 1.115 45 N HN 0.249 nan 8.380 nan 0.000 0.492 46 E N 1.945 122.143 120.200 -0.002 0.000 2.338 46 E HA 0.043 4.393 4.350 0.000 0.000 0.272 46 E C -0.871 175.762 176.600 0.055 0.000 1.029 46 E CA 0.107 56.514 56.400 0.011 0.000 0.872 46 E CB 0.675 30.366 29.700 -0.013 0.000 1.015 46 E HN 0.452 nan 8.360 nan 0.000 0.417 47 Q N 2.021 121.874 119.800 0.087 0.000 2.323 47 Q HA 0.200 4.540 4.340 0.000 0.000 0.271 47 Q C -1.105 174.983 176.000 0.146 0.000 1.048 47 Q CA -0.550 55.308 55.803 0.092 0.000 0.792 47 Q CB 2.199 30.948 28.738 0.019 0.000 1.280 47 Q HN 0.522 nan 8.270 nan 0.000 0.441 48 S N 2.913 118.703 115.700 0.148 0.000 2.549 48 S HA 0.206 4.676 4.470 0.000 0.000 0.286 48 S C -0.048 174.472 174.600 -0.134 0.000 1.314 48 S CA -0.191 57.980 58.200 -0.048 0.000 1.062 48 S CB 0.157 63.343 63.200 -0.023 0.000 0.865 48 S HN 0.448 nan 8.310 nan 0.000 0.498 49 I N 3.972 124.405 120.570 -0.229 0.000 2.365 49 I HA 0.172 4.342 4.170 0.000 0.000 0.291 49 I C 0.526 176.501 176.117 -0.237 0.000 1.004 49 I CA -0.262 60.866 61.300 -0.287 0.000 1.311 49 I CB 1.626 39.420 38.000 -0.342 0.000 1.401 49 I HN 0.470 nan 8.210 nan 0.000 0.491 50 S N 6.868 122.439 115.700 -0.215 0.000 2.448 50 S HA 0.339 4.809 4.470 0.000 0.000 0.279 50 S C 0.100 174.660 174.600 -0.068 0.000 1.195 50 S CA -0.679 57.460 58.200 -0.101 0.000 1.051 50 S CB -0.065 63.115 63.200 -0.033 0.000 0.948 50 S HN 0.229 nan 8.310 nan 0.000 0.493 51 I N 4.731 125.278 120.570 -0.038 0.000 2.505 51 I HA 0.424 4.594 4.170 0.000 0.000 0.287 51 I C 1.075 177.220 176.117 0.046 0.000 1.104 51 I CA 0.536 61.839 61.300 0.005 0.000 1.387 51 I CB -0.349 37.651 38.000 -0.000 0.000 1.404 51 I HN 0.769 nan 8.210 nan 0.000 0.528 52 G N 3.031 111.891 108.800 0.100 0.000 2.358 52 G HA2 0.505 4.465 3.960 0.000 0.000 0.303 52 G HA3 0.505 4.465 3.960 0.000 0.000 0.303 52 G C -0.119 174.832 174.900 0.085 0.000 1.537 52 G CA 0.231 45.375 45.100 0.074 0.000 0.928 52 G HN 1.029 nan 8.290 nan 0.000 0.656 53 G N 0.815 109.626 108.800 0.018 0.000 2.574 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.301 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.301 53 G C 1.383 176.226 174.900 -0.095 0.000 1.166 53 G CA 1.243 46.325 45.100 -0.030 0.000 0.971 53 G HN 1.182 nan 8.290 nan 0.000 0.542 54 R N -0.210 120.161 120.500 -0.215 0.000 2.189 54 R HA 0.026 4.366 4.340 0.000 0.000 0.223 54 R C 0.529 176.602 176.300 -0.379 0.000 1.092 54 R CA 1.163 57.051 56.100 -0.354 0.000 0.989 54 R CB -0.134 29.846 30.300 -0.532 0.000 0.876 54 R HN 0.513 nan 8.270 nan 0.000 0.457 55 Y N 1.015 121.271 120.300 -0.073 0.000 2.594 55 Y HA 0.206 4.756 4.550 0.000 0.000 0.342 55 Y C 0.089 175.911 175.900 -0.130 0.000 1.010 55 Y CA -0.980 57.051 58.100 -0.116 0.000 1.270 55 Y CB 1.026 39.427 38.460 -0.098 0.000 1.125 55 Y HN -0.203 nan 8.280 nan 0.000 0.513 56 V N 1.250 121.145 119.914 -0.032 0.000 2.370 56 V HA 0.463 4.584 4.120 0.000 0.000 0.283 56 V C -0.369 175.662 176.094 -0.105 0.000 1.023 56 V CA -0.758 61.510 62.300 -0.052 0.000 0.857 56 V CB 1.626 33.421 31.823 -0.046 0.000 0.985 56 V HN 0.743 nan 8.190 nan 0.000 0.443 57 E N 3.650 123.798 120.200 -0.087 0.000 2.249 57 E HA 0.536 4.886 4.350 0.000 0.000 0.280 57 E C -0.751 175.858 176.600 0.015 0.000 1.016 57 E CA -0.506 55.852 56.400 -0.069 0.000 0.830 57 E CB 1.438 31.137 29.700 -0.001 0.000 1.081 57 E HN 0.875 nan 8.360 nan 0.000 0.395 58 T N 3.181 117.766 114.554 0.052 0.000 2.809 58 T HA 0.367 4.718 4.350 0.000 0.000 0.284 58 T C -0.887 173.902 174.700 0.148 0.000 0.992 58 T CA -0.580 61.564 62.100 0.073 0.000 0.957 58 T CB 1.253 70.147 68.868 0.043 0.000 0.942 58 T HN 0.207 nan 8.240 nan 0.000 0.439 59 V N 4.127 124.121 119.914 0.134 0.000 2.448 59 V HA 0.462 4.582 4.120 0.000 0.000 0.295 59 V C -0.388 175.769 176.094 0.105 0.000 1.025 59 V CA -1.053 61.344 62.300 0.161 0.000 0.859 59 V CB 1.598 33.493 31.823 0.120 0.000 0.988 59 V HN 0.873 nan 8.190 nan 0.000 0.431 60 N N 3.557 122.328 118.700 0.118 0.000 2.626 60 N HA 0.338 5.078 4.740 0.000 0.000 0.242 60 N C 0.649 176.206 175.510 0.078 0.000 1.005 60 N CA -0.579 52.520 53.050 0.081 0.000 0.905 60 N CB 1.623 40.153 38.487 0.072 0.000 1.128 60 N HN 0.505 nan 8.380 nan 0.000 0.512 61 K N 0.957 121.389 120.400 0.053 0.000 2.097 61 K HA -0.066 4.254 4.320 0.000 0.000 0.205 61 K C 2.024 178.651 176.600 0.045 0.000 1.050 61 K CA 0.941 57.254 56.287 0.042 0.000 0.938 61 K CB 0.008 32.523 32.500 0.025 0.000 0.718 61 K HN 0.620 nan 8.250 nan 0.000 0.442 62 G N 1.073 109.897 108.800 0.040 0.000 2.446 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 62 G C 1.421 176.343 174.900 0.036 0.000 1.168 62 G CA 1.390 46.510 45.100 0.034 0.000 0.771 62 G HN 0.439 nan 8.290 nan 0.000 0.551 63 S N -0.322 115.403 115.700 0.042 0.000 2.593 63 S HA 0.158 4.628 4.470 0.000 0.000 0.217 63 S C 1.061 175.692 174.600 0.053 0.000 0.966 63 S CA 0.801 59.025 58.200 0.039 0.000 0.914 63 S CB -0.109 63.113 63.200 0.036 0.000 0.776 63 S HN 0.435 nan 8.310 nan 0.000 0.523 64 K N 1.044 121.488 120.400 0.073 0.000 3.069 64 K HA -0.140 4.180 4.320 0.000 0.000 0.267 64 K C -0.347 176.369 176.600 0.193 0.000 1.082 64 K CA 0.950 57.300 56.287 0.105 0.000 0.782 64 K CB -2.743 29.801 32.500 0.072 0.000 1.230 64 K HN 0.797 nan 8.250 nan 0.000 0.488 65 S N 0.288 116.112 115.700 0.207 0.000 2.532 65 S HA 0.850 5.320 4.470 0.000 0.000 0.301 65 S C -0.399 174.453 174.600 0.419 0.000 1.083 65 S CA -1.031 57.320 58.200 0.251 0.000 1.025 65 S CB 1.454 64.707 63.200 0.089 0.000 1.056 65 S HN 0.338 nan 8.310 nan 0.000 0.494 66 F N -0.854 119.154 119.950 0.096 0.000 2.588 66 F HA 0.845 5.373 4.527 0.001 0.000 0.314 66 F C -0.546 175.462 175.800 0.347 0.000 1.134 66 F CA -1.215 56.903 58.000 0.197 0.000 0.961 66 F CB 1.094 40.218 39.000 0.207 0.000 1.239 66 F HN 0.768 nan 8.300 nan 0.000 0.448 67 S N 3.975 119.886 115.700 0.352 0.000 2.599 67 S HA 0.842 5.312 4.470 0.000 0.000 0.287 67 S C -1.754 172.773 174.600 -0.122 0.000 1.105 67 S CA -0.840 57.463 58.200 0.172 0.000 0.899 67 S CB 2.259 65.486 63.200 0.045 0.000 1.100 67 S HN 1.045 nan 8.310 nan 0.000 0.482 68 L N 1.717 122.633 121.223 -0.511 0.000 2.376 68 L HA 0.581 4.921 4.340 0.000 0.000 0.275 68 L C -0.616 176.022 176.870 -0.388 0.000 0.987 68 L CA -0.547 53.845 54.840 -0.747 0.000 0.828 68 L CB 1.755 42.869 42.059 -1.575 0.000 1.249 68 L HN 0.946 nan 8.230 nan 0.000 0.409 69 R N 5.434 125.785 120.500 -0.247 0.000 2.265 69 R HA 0.581 4.921 4.340 0.000 0.000 0.328 69 R C -1.128 175.081 176.300 -0.151 0.000 0.969 69 R CA -0.458 55.540 56.100 -0.170 0.000 0.832 69 R CB 0.978 31.207 30.300 -0.119 0.000 1.139 69 R HN 0.582 nan 8.270 nan 0.000 0.457 70 I N 4.126 124.602 120.570 -0.156 0.000 2.321 70 I HA 0.238 4.409 4.170 0.000 0.000 0.291 70 I C 0.091 176.108 176.117 -0.166 0.000 0.998 70 I CA -0.489 60.714 61.300 -0.163 0.000 1.227 70 I CB 1.795 39.718 38.000 -0.128 0.000 1.368 70 I HN 0.655 nan 8.210 nan 0.000 0.466 71 S N 2.728 118.315 115.700 -0.188 0.000 2.681 71 S HA 0.450 4.920 4.470 0.000 0.000 0.299 71 S C -0.036 174.479 174.600 -0.142 0.000 1.113 71 S CA -0.644 57.470 58.200 -0.143 0.000 1.013 71 S CB 1.683 64.809 63.200 -0.122 0.000 1.076 71 S HN 0.786 nan 8.310 nan 0.000 0.534 72 D N -0.114 120.226 120.400 -0.101 0.000 2.699 72 D HA -0.153 4.487 4.640 0.000 0.000 0.239 72 D C -0.529 175.726 176.300 -0.076 0.000 1.136 72 D CA 0.389 54.340 54.000 -0.082 0.000 0.668 72 D CB -1.685 39.064 40.800 -0.085 0.000 1.060 72 D HN 0.648 nan 8.370 nan 0.000 0.429 73 L N 0.127 121.309 121.223 -0.067 0.000 2.506 73 L HA 0.198 4.538 4.340 0.000 0.000 0.281 73 L C 1.535 178.391 176.870 -0.023 0.000 1.228 73 L CA 0.622 55.434 54.840 -0.046 0.000 0.850 73 L CB 0.399 42.434 42.059 -0.040 0.000 1.110 73 L HN 0.132 nan 8.230 nan 0.000 0.496 74 R N 1.349 121.848 120.500 -0.001 0.000 2.867 74 R HA 0.335 4.675 4.340 0.000 0.000 0.268 74 R C 0.637 176.955 176.300 0.030 0.000 1.014 74 R CA -1.036 55.069 56.100 0.010 0.000 0.946 74 R CB 1.389 31.694 30.300 0.008 0.000 1.208 74 R HN 0.254 nan 8.270 nan 0.000 0.477 75 V N 1.167 121.097 119.914 0.027 0.000 2.469 75 V HA -0.259 3.862 4.120 0.000 0.000 0.251 75 V C 2.202 178.326 176.094 0.050 0.000 1.064 75 V CA 2.356 64.677 62.300 0.035 0.000 1.066 75 V CB -0.598 31.240 31.823 0.026 0.000 0.667 75 V HN 0.840 nan 8.190 nan 0.000 0.461 76 E N -0.012 120.219 120.200 0.051 0.000 2.268 76 E HA -0.232 4.118 4.350 0.000 0.000 0.195 76 E C 1.463 178.119 176.600 0.093 0.000 0.995 76 E CA 1.152 57.588 56.400 0.060 0.000 0.836 76 E CB -0.075 29.655 29.700 0.051 0.000 0.763 76 E HN 0.599 nan 8.360 nan 0.000 0.491 77 D N 0.699 121.171 120.400 0.119 0.000 2.348 77 D HA -0.018 4.622 4.640 0.000 0.000 0.216 77 D C 0.187 176.644 176.300 0.262 0.000 0.970 77 D CA 0.283 54.410 54.000 0.211 0.000 0.889 77 D CB 0.028 40.945 40.800 0.195 0.000 0.912 77 D HN 0.005 nan 8.370 nan 0.000 0.524 78 S N 0.131 115.931 115.700 0.166 0.000 2.558 78 S HA 0.396 4.866 4.470 0.000 0.000 0.291 78 S C 0.831 175.532 174.600 0.169 0.000 1.306 78 S CA 0.433 58.731 58.200 0.163 0.000 1.056 78 S CB 1.100 64.357 63.200 0.096 0.000 0.836 78 S HN 0.468 nan 8.310 nan 0.000 0.504 79 G N 1.441 110.360 108.800 0.199 0.000 2.356 79 G HA2 0.316 4.276 3.960 0.000 0.000 0.288 79 G HA3 0.316 4.276 3.960 0.000 0.000 0.288 79 G C -1.332 173.664 174.900 0.159 0.000 1.302 79 G CA -0.927 44.233 45.100 0.100 0.000 0.887 79 G HN 0.608 nan 8.290 nan 0.000 0.521 80 T N 1.117 115.693 114.554 0.037 0.000 2.758 80 T HA 0.604 4.954 4.350 0.000 0.000 0.285 80 T C -0.986 173.730 174.700 0.027 0.000 0.981 80 T CA 0.131 62.295 62.100 0.108 0.000 0.965 80 T CB 0.516 69.423 68.868 0.065 0.000 0.927 80 T HN 0.360 nan 8.240 nan 0.000 0.448 81 Y N 2.209 122.583 120.300 0.124 0.000 2.361 81 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 81 Y C 0.768 176.780 175.900 0.187 0.000 1.101 81 Y CA -0.821 57.389 58.100 0.183 0.000 1.137 81 Y CB 1.411 40.000 38.460 0.215 0.000 1.207 81 Y HN 0.318 nan 8.280 nan 0.000 0.463 82 K N 2.578 123.175 120.400 0.329 0.000 2.464 82 K HA 0.572 4.892 4.320 0.000 0.000 0.253 82 K C -1.336 175.319 176.600 0.091 0.000 0.933 82 K CA -0.819 55.580 56.287 0.187 0.000 0.801 82 K CB 1.833 34.403 32.500 0.116 0.000 1.271 82 K HN 0.817 nan 8.250 nan 0.000 0.430 83 c N 0.291 118.731 118.600 -0.266 0.000 2.358 83 c HA 0.706 5.277 4.570 0.000 0.000 0.354 83 c C -0.368 173.589 174.090 -0.222 0.000 1.183 83 c CA -0.653 55.241 56.329 -0.724 0.000 2.150 83 c CB 0.810 42.473 42.510 -1.411 0.000 2.361 83 c HN 0.923 nan 8.230 nan 0.000 0.535 84 Q N 0.902 120.638 119.800 -0.108 0.000 2.315 84 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 84 Q C -0.827 175.050 176.000 -0.205 0.000 1.053 84 Q CA -0.308 55.433 55.803 -0.103 0.000 0.817 84 Q CB 2.084 30.756 28.738 -0.110 0.000 1.326 84 Q HN 1.199 nan 8.270 nan 0.000 0.423 85 A N 2.785 125.387 122.820 -0.364 0.000 2.316 85 A HA 0.763 5.083 4.320 0.000 0.000 0.284 85 A C -1.318 175.718 177.584 -0.913 0.000 1.115 85 A CA -0.166 51.524 52.037 -0.578 0.000 0.812 85 A CB 0.337 19.036 19.000 -0.502 0.000 1.064 85 A HN 0.601 nan 8.150 nan 0.000 0.489 86 F N -0.250 119.285 119.950 -0.692 0.000 2.563 86 F HA 0.630 5.158 4.527 0.000 0.000 0.316 86 F C -0.282 175.028 175.800 -0.816 0.000 1.076 86 F CA -0.149 57.433 58.000 -0.697 0.000 0.921 86 F CB 1.821 40.592 39.000 -0.383 0.000 1.209 86 F HN 0.582 nan 8.300 nan 0.000 0.462 87 Y N -0.351 119.657 120.300 -0.487 0.000 2.686 87 Y HA 0.689 5.239 4.550 0.000 0.000 0.330 87 Y C -0.089 175.497 175.900 -0.524 0.000 1.082 87 Y CA -1.091 56.622 58.100 -0.644 0.000 1.158 87 Y CB 2.340 40.063 38.460 -1.228 0.000 1.333 87 Y HN 0.544 nan 8.280 nan 0.000 0.519 88 S N 1.764 117.439 115.700 -0.041 0.000 2.588 88 S HA 0.823 5.293 4.470 0.000 0.000 0.275 88 S C -1.546 173.201 174.600 0.246 0.000 1.130 88 S CA -0.917 57.383 58.200 0.166 0.000 0.855 88 S CB 1.788 65.046 63.200 0.097 0.000 1.116 88 S HN 0.758 nan 8.310 nan 0.000 0.472 89 L N -1.872 119.493 121.223 0.237 0.000 2.371 89 L HA 0.842 5.183 4.340 0.000 0.000 0.262 89 L C -3.288 173.626 176.870 0.074 0.000 1.006 89 L CA -2.717 52.184 54.840 0.103 0.000 0.818 89 L CB 1.551 43.608 42.059 -0.003 0.000 1.354 89 L HN 0.354 nan 8.230 nan 0.000 0.415 90 P HA 0.201 nan 4.420 nan 0.000 0.281 90 P C -0.205 177.115 177.300 0.033 0.000 1.252 90 P CA -0.314 62.820 63.100 0.056 0.000 0.778 90 P CB 0.639 32.374 31.700 0.059 0.000 0.895 91 L N 2.246 123.488 121.223 0.031 0.000 3.790 91 L HA -0.157 4.183 4.340 0.000 0.000 0.602 91 L C 0.155 177.069 176.870 0.074 0.000 1.172 91 L CA 1.012 55.883 54.840 0.052 0.000 0.901 91 L CB -1.656 40.440 42.059 0.061 0.000 1.342 91 L HN 0.705 nan 8.230 nan 0.000 0.820 92 G N 2.706 111.547 108.800 0.067 0.000 2.807 92 G HA2 0.440 4.400 3.960 0.000 0.000 0.316 92 G HA3 0.440 4.400 3.960 0.000 0.000 0.316 92 G C -0.108 174.850 174.900 0.096 0.000 0.900 92 G CA 0.433 45.578 45.100 0.075 0.000 1.499 92 G HN 0.737 nan 8.290 nan 0.000 0.484 93 D N 0.579 121.052 120.400 0.121 0.000 2.654 93 D HA 0.189 4.830 4.640 0.000 0.000 0.231 93 D C 0.438 176.817 176.300 0.131 0.000 1.239 93 D CA -0.757 53.327 54.000 0.140 0.000 0.790 93 D CB 0.861 41.773 40.800 0.186 0.000 1.480 93 D HN 0.010 nan 8.370 nan 0.000 0.442 94 Y N 2.546 122.833 120.300 -0.021 0.000 2.181 94 Y HA -0.051 4.500 4.550 0.000 0.000 0.288 94 Y C 1.397 177.225 175.900 -0.120 0.000 1.146 94 Y CA 1.901 59.968 58.100 -0.054 0.000 1.164 94 Y CB -0.157 38.271 38.460 -0.052 0.000 0.982 94 Y HN 0.463 nan 8.280 nan 0.000 0.515 95 N N -1.397 117.097 118.700 -0.342 0.000 2.354 95 N HA -0.107 4.633 4.740 0.000 0.000 0.179 95 N C -0.644 174.503 175.510 -0.604 0.000 1.021 95 N CA 0.733 53.398 53.050 -0.642 0.000 0.887 95 N CB 0.003 37.970 38.487 -0.866 0.000 0.974 95 N HN 0.311 nan 8.380 nan 0.000 0.437 96 Y N 0.140 120.413 120.300 -0.046 0.000 2.393 96 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 96 Y C 0.264 176.159 175.900 -0.008 0.000 0.988 96 Y CA -0.751 57.334 58.100 -0.025 0.000 1.078 96 Y CB 1.924 40.379 38.460 -0.008 0.000 1.203 96 Y HN -0.280 nan 8.280 nan 0.000 0.453 97 S N 2.103 117.901 115.700 0.162 0.000 2.661 97 S HA 0.586 5.056 4.470 0.000 0.000 0.285 97 S C -1.680 172.983 174.600 0.105 0.000 1.138 97 S CA -0.770 57.496 58.200 0.111 0.000 0.855 97 S CB 1.883 65.130 63.200 0.078 0.000 1.136 97 S HN 0.466 nan 8.310 nan 0.000 0.484 98 L N 1.998 123.283 121.223 0.103 0.000 2.272 98 L HA 0.520 4.860 4.340 0.000 0.000 0.289 98 L C -0.834 176.149 176.870 0.189 0.000 1.032 98 L CA -0.229 54.681 54.840 0.116 0.000 0.810 98 L CB 0.834 42.945 42.059 0.086 0.000 1.205 98 L HN 0.538 nan 8.230 nan 0.000 0.422 99 L N 5.348 126.665 121.223 0.157 0.000 2.349 99 L HA 0.454 4.795 4.340 0.000 0.000 0.275 99 L C -0.708 176.347 176.870 0.307 0.000 1.115 99 L CA -0.304 54.634 54.840 0.163 0.000 0.820 99 L CB 0.794 42.885 42.059 0.054 0.000 1.135 99 L HN 0.629 nan 8.230 nan 0.000 0.445 100 F N 1.569 121.594 119.950 0.126 0.000 2.626 100 F HA 0.582 5.109 4.527 0.000 0.000 0.311 100 F C -0.434 175.426 175.800 0.100 0.000 1.088 100 F CA -1.384 56.686 58.000 0.117 0.000 0.949 100 F CB 1.123 40.147 39.000 0.040 0.000 1.322 100 F HN 0.227 nan 8.300 nan 0.000 0.461 101 R N 1.236 121.803 120.500 0.112 0.000 2.401 101 R HA 0.525 4.865 4.340 0.000 0.000 0.299 101 R C 0.341 176.464 176.300 -0.295 0.000 1.064 101 R CA 0.345 56.270 56.100 -0.291 0.000 1.000 101 R CB 0.745 30.965 30.300 -0.133 0.000 0.973 101 R HN 1.018 nan 8.270 nan 0.000 0.438 102 G N 2.242 110.657 108.800 -0.642 0.000 2.890 102 G HA2 0.199 4.159 3.960 0.000 0.000 0.189 102 G HA3 0.199 4.159 3.960 0.000 0.000 0.189 102 G C -0.856 173.886 174.900 -0.265 0.000 1.342 102 G CA -0.506 44.342 45.100 -0.420 0.000 1.026 102 G HN 0.497 nan 8.290 nan 0.000 0.579 103 E N -0.345 119.780 120.200 -0.126 0.000 2.371 103 E HA 0.485 4.836 4.350 0.000 0.000 0.257 103 E C -0.128 176.419 176.600 -0.087 0.000 1.134 103 E CA 0.002 56.383 56.400 -0.032 0.000 0.919 103 E CB 1.168 30.922 29.700 0.091 0.000 1.025 103 E HN 0.319 nan 8.360 nan 0.000 0.438 104 K N 0.042 120.417 120.400 -0.040 0.000 2.318 104 K HA 0.534 4.855 4.320 0.000 0.000 0.249 104 K C -0.239 176.359 176.600 -0.004 0.000 0.942 104 K CA -0.804 55.450 56.287 -0.056 0.000 0.808 104 K CB 1.631 34.081 32.500 -0.085 0.000 1.189 104 K HN 0.636 nan 8.250 nan 0.000 0.428 105 G N 0.638 109.418 108.800 -0.034 0.000 2.554 105 G HA2 0.224 4.185 3.960 0.000 0.000 0.238 105 G HA3 0.224 4.185 3.960 0.000 0.000 0.238 105 G C 0.686 175.605 174.900 0.031 0.000 1.259 105 G CA 0.114 45.206 45.100 -0.012 0.000 0.843 105 G HN 0.706 nan 8.290 nan 0.000 0.582 106 A N 0.384 123.244 122.820 0.067 0.000 2.167 106 A HA 0.550 4.870 4.320 0.000 0.000 0.214 106 A C 1.459 179.081 177.584 0.063 0.000 1.151 106 A CA 1.440 53.516 52.037 0.066 0.000 0.735 106 A CB -0.640 18.409 19.000 0.082 0.000 0.802 106 A HN 2.516 nan 8.150 nan 0.000 0.467 107 G N -2.819 106.026 108.800 0.076 0.000 2.484 107 G HA2 0.253 4.213 3.960 0.000 0.000 0.685 107 G HA3 0.253 4.213 3.960 0.000 0.000 0.685 107 G C -0.660 174.314 174.900 0.124 0.000 1.294 107 G CA -0.378 44.786 45.100 0.107 0.000 0.879 107 G HN 0.526 nan 8.290 nan 0.000 0.646 108 T N 0.776 115.435 114.554 0.176 0.000 2.840 108 T HA 0.722 5.072 4.350 0.000 0.000 0.287 108 T C 0.341 175.158 174.700 0.194 0.000 0.991 108 T CA 0.489 62.685 62.100 0.161 0.000 0.964 108 T CB 1.570 70.532 68.868 0.156 0.000 0.954 108 T HN 1.802 nan 8.240 nan 0.000 0.438 109 A N 3.793 126.694 122.820 0.135 0.000 2.294 109 A HA 0.654 4.974 4.320 0.000 0.000 0.316 109 A C -0.351 177.306 177.584 0.121 0.000 1.359 109 A CA -0.512 51.605 52.037 0.133 0.000 0.956 109 A CB -0.114 18.938 19.000 0.087 0.000 1.155 109 A HN 0.670 nan 8.150 nan 0.000 0.544 110 L N 2.935 124.259 121.223 0.169 0.000 2.289 110 L HA 0.647 4.987 4.340 0.000 0.000 0.285 110 L C -0.066 176.869 176.870 0.107 0.000 1.049 110 L CA 0.571 55.480 54.840 0.114 0.000 0.804 110 L CB 1.684 43.806 42.059 0.105 0.000 1.195 110 L HN 0.499 nan 8.230 nan 0.000 0.428 111 T N 4.808 119.401 114.554 0.065 0.000 2.786 111 T HA 0.589 4.939 4.350 0.000 0.000 0.283 111 T C -0.830 173.893 174.700 0.039 0.000 0.992 111 T CA -0.350 61.782 62.100 0.054 0.000 0.954 111 T CB 1.186 70.079 68.868 0.041 0.000 0.934 111 T HN 0.361 nan 8.240 nan 0.000 0.440 112 V N 4.893 124.832 119.914 0.043 0.000 2.417 112 V HA 0.727 4.847 4.120 0.000 0.000 0.291 112 V C 0.115 176.223 176.094 0.023 0.000 1.024 112 V CA -0.700 61.617 62.300 0.028 0.000 0.861 112 V CB 1.543 33.385 31.823 0.031 0.000 0.985 112 V HN 0.641 nan 8.190 nan 0.000 0.436 113 K N 0.000 120.409 120.400 0.014 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.294 56.287 0.011 0.000 0.838 113 K CB 0.000 32.508 32.500 0.013 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543