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 1t6u_1_F DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.316 175.328 -0.020 0.000 0.993 1 H CA 0.000 55.889 56.048 -0.264 0.000 1.023 1 H CB 0.000 29.642 29.762 -0.201 0.000 1.292 2 C N 0.173 119.517 119.300 0.073 0.000 2.906 2 C HA 0.459 4.931 4.460 0.020 0.000 0.274 2 C C 0.817 175.827 174.990 0.034 0.000 1.257 2 C CA 0.361 59.336 59.018 -0.071 0.000 1.695 2 C CB -0.211 27.483 27.740 -0.076 0.000 1.958 2 C HN 0.533 nan 8.230 nan 0.000 0.619 3 D N -0.746 119.705 120.400 0.086 0.000 3.090 3 D HA -0.165 4.487 4.640 0.020 0.000 0.215 3 D C 0.652 176.995 176.300 0.072 0.000 1.140 3 D CA 0.911 54.968 54.000 0.095 0.000 0.937 3 D CB -1.326 39.523 40.800 0.081 0.000 1.108 3 D HN 0.511 nan 8.370 nan 0.000 0.420 4 L N 0.807 122.069 121.223 0.064 0.000 1.994 4 L HA 0.109 4.461 4.340 0.020 0.000 0.208 4 L C -1.056 175.846 176.870 0.053 0.000 1.071 4 L CA 1.661 56.532 54.840 0.050 0.000 0.745 4 L CB -1.273 40.812 42.059 0.044 0.000 0.892 4 L HN 0.158 nan 8.230 nan 0.000 0.431 5 P HA 0.136 nan 4.420 nan 0.000 0.281 5 P C 0.370 177.704 177.300 0.056 0.000 1.249 5 P CA -0.089 63.062 63.100 0.085 0.000 0.810 5 P CB 1.206 32.981 31.700 0.125 0.000 1.008 6 C N -1.555 117.762 119.300 0.028 0.000 2.780 6 C HA 0.518 4.990 4.460 0.020 0.000 0.267 6 C C 1.600 176.568 174.990 -0.037 0.000 1.266 6 C CA 0.417 59.431 59.018 -0.006 0.000 1.709 6 C CB -1.152 26.585 27.740 -0.005 0.000 1.975 6 C HN 0.802 nan 8.230 nan 0.000 0.582 7 G N 0.823 109.607 108.800 -0.026 0.000 2.162 7 G HA2 -0.198 3.775 3.960 0.020 0.000 0.260 7 G HA3 -0.198 3.775 3.960 0.020 0.000 0.260 7 G C -0.102 174.775 174.900 -0.039 0.000 0.976 7 G CA 0.380 45.510 45.100 0.049 0.000 0.655 7 G HN 0.929 nan 8.290 nan 0.000 0.533 8 V N 0.867 120.582 119.914 -0.332 0.000 2.328 8 V HA 0.710 4.842 4.120 0.020 0.000 0.278 8 V C -0.415 175.262 176.094 -0.694 0.000 1.021 8 V CA -0.676 61.389 62.300 -0.392 0.000 0.838 8 V CB 0.701 32.259 31.823 -0.442 0.000 0.999 8 V HN 0.277 nan 8.190 nan 0.000 0.447 9 Y N 2.243 122.462 120.300 -0.136 0.000 2.504 9 Y HA 0.709 5.270 4.550 0.019 0.000 0.344 9 Y C -0.366 175.342 175.900 -0.320 0.000 1.023 9 Y CA -0.983 56.991 58.100 -0.209 0.000 1.020 9 Y CB 2.360 40.691 38.460 -0.215 0.000 1.282 9 Y HN 0.529 nan 8.280 nan 0.000 0.454 10 D N 2.604 122.804 120.400 -0.333 0.000 2.861 10 D HA 0.262 4.914 4.640 0.020 0.000 0.216 10 D C -2.514 173.474 176.300 -0.520 0.000 1.323 10 D CA -1.903 51.816 54.000 -0.468 0.000 0.917 10 D CB 2.858 43.577 40.800 -0.135 0.000 1.582 10 D HN 0.144 nan 8.370 nan 0.000 0.576 11 P HA -0.058 nan 4.420 nan 0.000 0.223 11 P C 1.065 178.247 177.300 -0.196 0.000 1.144 11 P CA 0.982 63.823 63.100 -0.432 0.000 0.783 11 P CB 0.295 31.745 31.700 -0.418 0.000 0.771 12 A N -0.275 122.465 122.820 -0.133 0.000 2.024 12 A HA -0.285 4.047 4.320 0.020 0.000 0.220 12 A C 2.186 179.700 177.584 -0.116 0.000 1.164 12 A CA 1.515 53.513 52.037 -0.066 0.000 0.643 12 A CB -1.001 17.987 19.000 -0.020 0.000 0.806 12 A HN 0.251 nan 8.150 nan 0.000 0.451 13 Q N -0.664 119.000 119.800 -0.227 0.000 2.020 13 Q HA -0.149 4.203 4.340 0.020 0.000 0.202 13 Q C 2.520 178.362 176.000 -0.263 0.000 0.982 13 Q CA 1.518 57.079 55.803 -0.404 0.000 0.838 13 Q CB -0.418 27.828 28.738 -0.822 0.000 0.899 13 Q HN 0.687 nan 8.270 nan 0.000 0.423 14 A N 1.456 124.195 122.820 -0.135 0.000 1.902 14 A HA -0.228 4.104 4.320 0.020 0.000 0.217 14 A C 2.084 179.701 177.584 0.056 0.000 1.181 14 A CA 1.627 53.717 52.037 0.089 0.000 0.623 14 A CB -0.575 18.472 19.000 0.078 0.000 0.818 14 A HN 0.260 nan 8.150 nan 0.000 0.443 15 R N -0.503 120.000 120.500 0.005 0.000 2.081 15 R HA -0.077 4.275 4.340 0.020 0.000 0.235 15 R C 2.071 178.387 176.300 0.027 0.000 1.131 15 R CA 1.707 57.819 56.100 0.021 0.000 0.960 15 R CB -0.389 29.920 30.300 0.014 0.000 0.856 15 R HN 0.550 nan 8.270 nan 0.000 0.436 16 I N 0.983 121.562 120.570 0.015 0.000 2.315 16 I HA -0.223 3.959 4.170 0.020 0.000 0.248 16 I C 1.566 177.709 176.117 0.043 0.000 1.117 16 I CA 1.432 62.746 61.300 0.023 0.000 1.404 16 I CB 0.016 38.023 38.000 0.012 0.000 1.071 16 I HN 0.234 nan 8.210 nan 0.000 0.419 17 E N 1.013 121.256 120.200 0.072 0.000 2.072 17 E HA -0.177 4.185 4.350 0.020 0.000 0.191 17 E C 2.244 178.880 176.600 0.060 0.000 0.985 17 E CA 1.340 57.789 56.400 0.083 0.000 0.801 17 E CB -0.442 29.344 29.700 0.142 0.000 0.750 17 E HN 0.622 nan 8.360 nan 0.000 0.452 18 A N 1.371 124.227 122.820 0.062 0.000 1.969 18 A HA -0.189 4.143 4.320 0.020 0.000 0.218 18 A C 2.027 179.634 177.584 0.038 0.000 1.169 18 A CA 1.349 53.416 52.037 0.049 0.000 0.635 18 A CB -0.394 18.639 19.000 0.055 0.000 0.810 18 A HN 0.204 nan 8.150 nan 0.000 0.445 19 E N 0.245 120.467 120.200 0.036 0.000 2.077 19 E HA -0.171 4.191 4.350 0.020 0.000 0.193 19 E C 2.393 179.009 176.600 0.027 0.000 0.989 19 E CA 1.515 57.932 56.400 0.029 0.000 0.800 19 E CB -0.185 29.530 29.700 0.025 0.000 0.746 19 E HN 0.813 nan 8.360 nan 0.000 0.452 20 S N 0.436 116.153 115.700 0.029 0.000 2.383 20 S HA -0.115 4.367 4.470 0.020 0.000 0.227 20 S C 2.219 176.830 174.600 0.019 0.000 1.026 20 S CA 0.920 59.135 58.200 0.024 0.000 0.981 20 S CB -0.494 62.721 63.200 0.024 0.000 0.818 20 S HN 0.045 nan 8.310 nan 0.000 0.472 21 V N 2.587 122.513 119.914 0.020 0.000 2.255 21 V HA -0.198 3.934 4.120 0.020 0.000 0.247 21 V C 2.827 178.930 176.094 0.015 0.000 1.051 21 V CA 2.334 64.642 62.300 0.014 0.000 1.018 21 V CB -0.770 31.063 31.823 0.018 0.000 0.641 21 V HN 0.593 nan 8.190 nan 0.000 0.445 22 K N -0.021 120.391 120.400 0.021 0.000 2.057 22 K HA -0.175 4.157 4.320 0.020 0.000 0.207 22 K C 2.193 178.807 176.600 0.024 0.000 1.049 22 K CA 1.518 57.818 56.287 0.022 0.000 0.931 22 K CB -0.330 32.184 32.500 0.022 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 0.684 123.519 122.820 0.025 0.000 1.908 23 A HA -0.125 4.207 4.320 0.020 0.000 0.218 23 A C 2.219 179.826 177.584 0.039 0.000 1.181 23 A CA 1.696 53.752 52.037 0.032 0.000 0.627 23 A CB -0.624 18.395 19.000 0.032 0.000 0.818 23 A HN 0.185 nan 8.150 nan 0.000 0.445 24 V N -0.142 119.788 119.914 0.026 0.000 2.343 24 V HA -0.324 3.808 4.120 0.020 0.000 0.247 24 V C 2.624 178.732 176.094 0.023 0.000 1.051 24 V CA 2.249 64.559 62.300 0.016 0.000 1.036 24 V CB -0.952 30.857 31.823 -0.022 0.000 0.654 24 V HN 0.656 nan 8.190 nan 0.000 0.451 25 Q N -0.219 119.592 119.800 0.018 0.000 2.096 25 Q HA -0.272 4.080 4.340 0.020 0.000 0.204 25 Q C 2.278 178.302 176.000 0.041 0.000 0.982 25 Q CA 2.069 57.886 55.803 0.023 0.000 0.850 25 Q CB -0.227 28.522 28.738 0.018 0.000 0.901 25 Q HN 0.701 nan 8.270 nan 0.000 0.422 26 E N 0.370 120.596 120.200 0.044 0.000 2.077 26 E HA -0.160 4.202 4.350 0.020 0.000 0.193 26 E C 1.962 178.607 176.600 0.074 0.000 0.989 26 E CA 0.689 57.118 56.400 0.048 0.000 0.800 26 E CB 0.097 29.821 29.700 0.039 0.000 0.746 26 E HN 0.140 nan 8.360 nan 0.000 0.452 27 K N 0.390 120.853 120.400 0.105 0.000 2.152 27 K HA -0.096 4.236 4.320 0.020 0.000 0.206 27 K C 1.987 178.743 176.600 0.259 0.000 1.048 27 K CA 1.098 57.497 56.287 0.187 0.000 0.933 27 K CB -0.215 32.456 32.500 0.283 0.000 0.721 27 K HN 0.269 nan 8.250 nan 0.000 0.447 28 M N 0.043 119.759 119.600 0.193 0.000 2.374 28 M HA -0.077 4.415 4.480 0.020 0.000 0.264 28 M C 2.045 178.424 176.300 0.132 0.000 1.067 28 M CA 1.144 56.556 55.300 0.187 0.000 1.103 28 M CB -0.255 32.392 32.600 0.079 0.000 1.402 28 M HN 0.045 nan 8.290 nan 0.000 0.444 29 A N -0.080 122.794 122.820 0.090 0.000 2.167 29 A HA 0.130 4.462 4.320 0.020 0.000 0.214 29 A C 2.020 179.630 177.584 0.043 0.000 1.151 29 A CA 1.371 53.442 52.037 0.056 0.000 0.735 29 A CB -0.670 18.354 19.000 0.040 0.000 0.802 29 A HN 0.540 nan 8.150 nan 0.000 0.467 30 G N -1.389 107.436 108.800 0.042 0.000 3.228 30 G HA2 0.277 4.249 3.960 0.020 0.000 0.245 30 G HA3 0.277 4.249 3.960 0.020 0.000 0.245 30 G C -0.080 174.786 174.900 -0.057 0.000 1.051 30 G CA 0.088 45.184 45.100 -0.006 0.000 0.809 30 G HN 0.319 nan 8.290 nan 0.000 0.531 31 N N 1.088 119.767 118.700 -0.036 0.000 2.629 31 N HA 0.083 4.835 4.740 0.020 0.000 0.277 31 N C -0.344 175.194 175.510 0.046 0.000 1.188 31 N CA -0.448 52.537 53.050 -0.108 0.000 0.835 31 N CB 1.557 39.749 38.487 -0.492 0.000 1.420 31 N HN 0.057 nan 8.380 nan 0.000 0.542 32 D N 0.857 121.280 120.400 0.037 0.000 2.340 32 D HA -0.022 4.630 4.640 0.020 0.000 0.220 32 D C -0.049 176.305 176.300 0.091 0.000 1.039 32 D CA -0.163 53.881 54.000 0.072 0.000 0.866 32 D CB -0.150 40.675 40.800 0.042 0.000 0.913 32 D HN 0.507 nan 8.370 nan 0.000 0.523 33 D N 1.063 121.522 120.400 0.098 0.000 2.472 33 D HA -0.007 4.645 4.640 0.020 0.000 0.248 33 D C -1.503 174.897 176.300 0.167 0.000 1.174 33 D CA -1.141 52.932 54.000 0.121 0.000 0.883 33 D CB 1.413 42.286 40.800 0.122 0.000 1.149 33 D HN -0.109 nan 8.370 nan 0.000 0.488 34 P HA -0.168 nan 4.420 nan 0.000 0.216 34 P C 0.799 178.183 177.300 0.140 0.000 1.150 34 P CA 1.116 64.284 63.100 0.113 0.000 0.837 34 P CB 0.055 31.807 31.700 0.087 0.000 0.786 35 H N -1.469 117.645 119.070 0.074 0.000 2.352 35 H HA -0.157 4.412 4.556 0.021 0.000 0.299 35 H C 1.785 177.162 175.328 0.082 0.000 1.097 35 H CA 1.586 57.673 56.048 0.065 0.000 1.311 35 H CB -1.053 28.749 29.762 0.067 0.000 1.377 35 H HN 0.030 nan 8.280 nan 0.000 0.504 36 F N 0.772 120.724 119.950 0.003 0.000 2.134 36 F HA -0.225 4.305 4.527 0.004 0.000 0.299 36 F C 2.322 178.085 175.800 -0.061 0.000 1.097 36 F CA 1.449 59.417 58.000 -0.053 0.000 1.264 36 F CB -0.088 38.914 39.000 0.003 0.000 1.001 36 F HN 0.191 nan 8.300 nan 0.000 0.479 37 Q N -0.135 119.677 119.800 0.021 0.000 2.135 37 Q HA -0.172 4.180 4.340 0.020 0.000 0.204 37 Q C 2.212 178.114 176.000 -0.163 0.000 0.981 37 Q CA 2.194 57.956 55.803 -0.069 0.000 0.856 37 Q CB -0.996 27.765 28.738 0.037 0.000 0.902 37 Q HN 0.415 nan 8.270 nan 0.000 0.425 38 T N 0.967 115.436 114.554 -0.141 0.000 2.737 38 T HA -0.090 4.272 4.350 0.020 0.000 0.265 38 T C 1.910 176.478 174.700 -0.220 0.000 1.038 38 T CA 1.038 63.052 62.100 -0.144 0.000 1.144 38 T CB -0.098 68.713 68.868 -0.095 0.000 0.866 38 T HN 0.287 nan 8.240 nan 0.000 0.434 39 R N 1.159 121.459 120.500 -0.333 0.000 2.091 39 R HA -0.040 4.312 4.340 0.020 0.000 0.238 39 R C 2.809 178.906 176.300 -0.340 0.000 1.136 39 R CA 1.400 57.295 56.100 -0.342 0.000 0.959 39 R CB -0.563 29.499 30.300 -0.396 0.000 0.856 39 R HN 0.361 nan 8.270 nan 0.000 0.437 40 A N 0.514 123.047 122.820 -0.478 0.000 1.902 40 A HA -0.162 4.170 4.320 0.020 0.000 0.217 40 A C 2.194 179.649 177.584 -0.215 0.000 1.181 40 A CA 1.988 53.782 52.037 -0.403 0.000 0.623 40 A CB -0.795 17.893 19.000 -0.519 0.000 0.818 40 A HN 0.301 nan 8.150 nan 0.000 0.443 41 T N -0.365 114.081 114.554 -0.181 0.000 2.737 41 T HA -0.109 4.253 4.350 0.020 0.000 0.265 41 T C 1.894 176.536 174.700 -0.096 0.000 1.038 41 T CA 1.483 63.516 62.100 -0.111 0.000 1.144 41 T CB -0.477 68.338 68.868 -0.088 0.000 0.866 41 T HN 0.152 nan 8.240 nan 0.000 0.434 42 V N 1.394 121.242 119.914 -0.110 0.000 2.252 42 V HA -0.178 3.954 4.120 0.020 0.000 0.249 42 V C 2.385 178.431 176.094 -0.080 0.000 1.056 42 V CA 1.677 63.924 62.300 -0.088 0.000 1.022 42 V CB -0.568 31.198 31.823 -0.095 0.000 0.641 42 V HN 0.470 nan 8.190 nan 0.000 0.445 43 I N -0.432 120.079 120.570 -0.099 0.000 2.252 43 I HA -0.231 3.951 4.170 0.020 0.000 0.245 43 I C 2.554 178.635 176.117 -0.059 0.000 1.102 43 I CA 1.667 62.920 61.300 -0.078 0.000 1.385 43 I CB -0.381 37.564 38.000 -0.092 0.000 1.064 43 I HN 0.276 nan 8.210 nan 0.000 0.414 44 K N 1.096 121.456 120.400 -0.067 0.000 2.063 44 K HA -0.290 4.042 4.320 0.020 0.000 0.208 44 K C 2.042 178.622 176.600 -0.033 0.000 1.048 44 K CA 1.912 58.172 56.287 -0.044 0.000 0.928 44 K CB -0.014 32.458 32.500 -0.047 0.000 0.713 44 K HN 0.089 nan 8.250 nan 0.000 0.442 45 E N 0.688 120.864 120.200 -0.040 0.000 2.077 45 E HA -0.191 4.171 4.350 0.020 0.000 0.193 45 E C 1.998 178.580 176.600 -0.030 0.000 0.989 45 E CA 1.648 58.028 56.400 -0.033 0.000 0.800 45 E CB 0.058 29.736 29.700 -0.036 0.000 0.746 45 E HN 0.392 nan 8.360 nan 0.000 0.452 46 Q N -0.604 119.175 119.800 -0.035 0.000 2.084 46 Q HA -0.115 4.237 4.340 0.020 0.000 0.202 46 Q C 2.134 178.118 176.000 -0.026 0.000 0.978 46 Q CA 1.218 57.001 55.803 -0.034 0.000 0.844 46 Q CB -0.016 28.701 28.738 -0.036 0.000 0.898 46 Q HN 0.075 nan 8.270 nan 0.000 0.426 47 R N 0.280 120.770 120.500 -0.017 0.000 2.090 47 R HA 0.027 4.379 4.340 0.020 0.000 0.228 47 R C 2.042 178.347 176.300 0.008 0.000 1.110 47 R CA 1.211 57.312 56.100 0.001 0.000 0.973 47 R CB -1.065 29.240 30.300 0.008 0.000 0.869 47 R HN 0.264 nan 8.270 nan 0.000 0.440 48 A N 1.179 123.999 122.820 -0.000 0.000 1.930 48 A HA -0.181 4.151 4.320 0.020 0.000 0.217 48 A C 2.161 179.744 177.584 -0.002 0.000 1.175 48 A CA 1.652 53.692 52.037 0.005 0.000 0.627 48 A CB -0.311 18.688 19.000 -0.002 0.000 0.815 48 A HN 0.295 nan 8.150 nan 0.000 0.443 49 E N 0.256 120.447 120.200 -0.015 0.000 2.077 49 E HA -0.124 4.238 4.350 0.020 0.000 0.193 49 E C 1.791 178.371 176.600 -0.033 0.000 0.989 49 E CA 1.201 57.587 56.400 -0.022 0.000 0.800 49 E CB -0.415 29.266 29.700 -0.033 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.106 121.085 121.223 -0.054 0.000 2.046 50 L HA -0.150 4.202 4.340 0.020 0.000 0.208 50 L C 2.522 179.313 176.870 -0.133 0.000 1.077 50 L CA 1.125 55.889 54.840 -0.128 0.000 0.747 50 L CB -0.603 41.404 42.059 -0.087 0.000 0.896 50 L HN 0.245 nan 8.230 nan 0.000 0.432 51 A N 0.153 122.983 122.820 0.018 0.000 1.908 51 A HA -0.252 4.080 4.320 0.020 0.000 0.218 51 A C 2.312 179.933 177.584 0.062 0.000 1.181 51 A CA 1.881 53.977 52.037 0.098 0.000 0.627 51 A CB -0.382 18.668 19.000 0.083 0.000 0.818 51 A HN 0.347 nan 8.150 nan 0.000 0.445 52 K N -1.560 118.856 120.400 0.026 0.000 2.057 52 K HA -0.195 4.137 4.320 0.020 0.000 0.207 52 K C 2.088 178.710 176.600 0.036 0.000 1.049 52 K CA 1.649 57.948 56.287 0.021 0.000 0.931 52 K CB -0.364 32.141 32.500 0.008 0.000 0.714 52 K HN 0.768 nan 8.250 nan 0.000 0.440 53 H N 0.690 119.709 119.070 -0.086 0.000 2.319 53 H HA -0.138 4.430 4.556 0.019 0.000 0.299 53 H C 2.008 177.321 175.328 -0.026 0.000 1.092 53 H CA 1.865 57.858 56.048 -0.092 0.000 1.302 53 H CB 0.018 29.658 29.762 -0.203 0.000 1.373 53 H HN 0.251 nan 8.280 nan 0.000 0.497 54 H N -0.703 118.366 119.070 -0.000 0.000 2.353 54 H HA -0.091 4.476 4.556 0.018 0.000 0.300 54 H C 2.632 177.932 175.328 -0.046 0.000 1.090 54 H CA 1.465 57.480 56.048 -0.054 0.000 1.327 54 H CB -0.500 29.279 29.762 0.028 0.000 1.383 54 H HN 0.289 nan 8.280 nan 0.000 0.508 55 V N 0.179 120.160 119.914 0.112 0.000 2.358 55 V HA -0.218 3.914 4.120 0.020 0.000 0.246 55 V C 2.710 178.882 176.094 0.129 0.000 1.047 55 V CA 1.865 64.222 62.300 0.094 0.000 1.035 55 V CB -0.615 31.240 31.823 0.053 0.000 0.658 55 V HN 0.374 nan 8.190 nan 0.000 0.452 56 S N -0.453 115.299 115.700 0.088 0.000 2.370 56 S HA -0.176 4.306 4.470 0.020 0.000 0.226 56 S C 1.983 176.714 174.600 0.219 0.000 1.033 56 S CA 1.820 60.130 58.200 0.182 0.000 1.011 56 S CB -0.190 63.078 63.200 0.115 0.000 0.852 56 S HN 0.337 nan 8.310 nan 0.000 0.457 57 V N 2.147 122.085 119.914 0.041 0.000 2.343 57 V HA -0.147 3.985 4.120 0.020 0.000 0.247 57 V C 2.339 178.546 176.094 0.189 0.000 1.051 57 V CA 1.734 64.077 62.300 0.073 0.000 1.036 57 V CB -0.688 31.111 31.823 -0.041 0.000 0.654 57 V HN 0.475 nan 8.190 nan 0.000 0.451 58 L N -1.519 119.810 121.223 0.177 0.000 2.042 58 L HA -0.247 4.105 4.340 0.020 0.000 0.210 58 L C 2.333 179.415 176.870 0.352 0.000 1.076 58 L CA 2.316 57.235 54.840 0.132 0.000 0.749 58 L CB -0.589 41.508 42.059 0.062 0.000 0.893 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 0.962 122.451 121.300 0.315 0.000 2.381 59 W HA -0.195 4.477 4.660 0.020 0.000 0.301 59 W C 2.896 179.672 176.519 0.427 0.000 1.205 59 W CA 1.701 59.335 57.345 0.481 0.000 1.285 59 W CB -0.259 29.392 29.460 0.317 0.000 1.133 59 W HN 0.233 nan 8.180 nan 0.000 0.521 60 S N -1.244 114.577 115.700 0.201 0.000 2.421 60 S HA -0.056 4.426 4.470 0.020 0.000 0.224 60 S C 1.241 175.856 174.600 0.025 0.000 1.035 60 S CA 1.307 59.476 58.200 -0.050 0.000 0.953 60 S CB -0.335 62.875 63.200 0.017 0.000 0.810 60 S HN 0.127 nan 8.310 nan 0.000 0.497 61 D N -0.371 120.088 120.400 0.097 0.000 2.394 61 D HA 0.187 4.839 4.640 0.020 0.000 0.226 61 D C 1.459 177.734 176.300 -0.041 0.000 0.990 61 D CA 0.510 54.569 54.000 0.098 0.000 0.902 61 D CB -0.295 40.650 40.800 0.242 0.000 1.038 61 D HN 0.481 nan 8.370 nan 0.000 0.499 62 Y N 0.508 120.591 120.300 -0.361 0.000 2.230 62 Y HA 0.194 4.757 4.550 0.022 0.000 0.294 62 Y C 0.235 175.903 175.900 -0.388 0.000 1.120 62 Y CA 0.325 57.959 58.100 -0.776 0.000 1.129 62 Y CB -0.191 37.511 38.460 -1.262 0.000 1.040 62 Y HN -0.267 nan 8.280 nan 0.000 0.519 63 F N 2.959 122.795 119.950 -0.190 0.000 2.471 63 F HA 0.225 4.764 4.527 0.019 0.000 0.353 63 F C 0.287 175.911 175.800 -0.292 0.000 1.113 63 F CA -0.158 57.685 58.000 -0.261 0.000 1.262 63 F CB 0.482 39.364 39.000 -0.198 0.000 1.146 63 F HN -0.096 nan 8.300 nan 0.000 0.578 64 K N 3.303 123.616 120.400 -0.144 0.000 2.400 64 K HA 0.334 4.666 4.320 0.020 0.000 0.246 64 K C -2.041 174.339 176.600 -0.366 0.000 0.995 64 K CA -1.979 54.139 56.287 -0.281 0.000 0.840 64 K CB 1.102 33.367 32.500 -0.391 0.000 1.293 64 K HN 0.075 nan 8.250 nan 0.000 0.445 65 P HA -0.151 nan 4.420 nan 0.000 0.216 65 P C -1.525 175.726 177.300 -0.083 0.000 1.154 65 P CA 1.841 64.979 63.100 0.064 0.000 0.865 65 P CB -0.587 31.133 31.700 0.033 0.000 0.789 66 P HA -0.152 nan 4.420 nan 0.000 0.220 66 P C 1.076 178.278 177.300 -0.165 0.000 1.148 66 P CA 1.516 64.492 63.100 -0.207 0.000 0.803 66 P CB -0.537 30.997 31.700 -0.276 0.000 0.782 67 H N -2.140 116.818 119.070 -0.186 0.000 2.363 67 H HA 0.011 4.579 4.556 0.021 0.000 0.301 67 H C 1.674 176.901 175.328 -0.168 0.000 1.074 67 H CA 0.786 56.735 56.048 -0.165 0.000 1.354 67 H CB -0.703 28.896 29.762 -0.272 0.000 1.397 67 H HN 0.133 nan 8.280 nan 0.000 0.516 68 F N 0.905 120.892 119.950 0.062 0.000 2.293 68 F HA -0.128 4.411 4.527 0.019 0.000 0.300 68 F C 2.601 178.368 175.800 -0.054 0.000 1.086 68 F CA 0.857 58.804 58.000 -0.089 0.000 1.375 68 F CB 0.113 39.011 39.000 -0.169 0.000 1.045 68 F HN 0.268 nan 8.300 nan 0.000 0.516 69 E N 1.285 121.547 120.200 0.103 0.000 2.072 69 E HA -0.221 4.141 4.350 0.020 0.000 0.190 69 E C 2.232 178.813 176.600 -0.031 0.000 0.982 69 E CA 0.887 57.309 56.400 0.036 0.000 0.803 69 E CB -0.076 29.629 29.700 0.009 0.000 0.755 69 E HN 0.330 nan 8.360 nan 0.000 0.453 70 K N -0.465 119.880 120.400 -0.092 0.000 2.155 70 K HA -0.111 4.221 4.320 0.020 0.000 0.203 70 K C -0.172 176.160 176.600 -0.446 0.000 1.052 70 K CA 0.848 56.956 56.287 -0.298 0.000 0.948 70 K CB 0.133 32.389 32.500 -0.407 0.000 0.728 70 K HN 0.131 nan 8.250 nan 0.000 0.448 71 Y N 0.724 121.016 120.300 -0.013 0.000 2.748 71 Y HA 0.271 4.833 4.550 0.022 0.000 0.359 71 Y C -1.984 173.910 175.900 -0.011 0.000 1.030 71 Y CA -2.243 55.843 58.100 -0.023 0.000 1.169 71 Y CB 1.561 39.978 38.460 -0.071 0.000 1.127 71 Y HN 0.105 nan 8.280 nan 0.000 0.644 72 P HA -0.185 nan 4.420 nan 0.000 0.228 72 P C 0.884 178.227 177.300 0.071 0.000 1.151 72 P CA 1.330 64.471 63.100 0.069 0.000 0.770 72 P CB 0.468 32.197 31.700 0.048 0.000 0.786 73 E N -0.185 120.068 120.200 0.089 0.000 2.474 73 E HA -0.036 4.326 4.350 0.020 0.000 0.194 73 E C 1.768 178.408 176.600 0.066 0.000 1.041 73 E CA -0.013 56.433 56.400 0.077 0.000 0.874 73 E CB -0.833 28.916 29.700 0.082 0.000 0.914 73 E HN 0.125 nan 8.360 nan 0.000 0.498 74 L N 1.840 123.100 121.223 0.062 0.000 2.046 74 L HA -0.156 4.196 4.340 0.020 0.000 0.208 74 L C 2.184 179.113 176.870 0.098 0.000 1.077 74 L CA 1.820 56.677 54.840 0.029 0.000 0.747 74 L CB -0.752 41.292 42.059 -0.024 0.000 0.896 74 L HN 0.103 nan 8.230 nan 0.000 0.432 75 H N -0.932 118.231 119.070 0.156 0.000 2.290 75 H HA -0.177 4.391 4.556 0.020 0.000 0.298 75 H C 2.195 177.443 175.328 -0.134 0.000 1.087 75 H CA 1.868 57.958 56.048 0.070 0.000 1.291 75 H CB -0.310 29.498 29.762 0.075 0.000 1.369 75 H HN 0.400 nan 8.280 nan 0.000 0.492 76 Q N 0.703 120.547 119.800 0.074 0.000 2.167 76 Q HA -0.077 4.275 4.340 0.020 0.000 0.202 76 Q C 2.344 178.291 176.000 -0.088 0.000 0.970 76 Q CA 0.755 56.541 55.803 -0.029 0.000 0.855 76 Q CB -0.452 28.291 28.738 0.009 0.000 0.911 76 Q HN 0.324 nan 8.270 nan 0.000 0.438 77 L N -0.707 120.489 121.223 -0.045 0.000 2.046 77 L HA -0.114 4.238 4.340 0.020 0.000 0.208 77 L C 1.986 178.759 176.870 -0.162 0.000 1.077 77 L CA 1.618 56.422 54.840 -0.059 0.000 0.747 77 L CB -0.741 41.325 42.059 0.013 0.000 0.896 77 L HN 0.143 nan 8.230 nan 0.000 0.432 78 V N 0.334 120.132 119.914 -0.194 0.000 2.343 78 V HA -0.288 3.844 4.120 0.020 0.000 0.247 78 V C 2.544 178.403 176.094 -0.391 0.000 1.051 78 V CA 2.013 64.133 62.300 -0.301 0.000 1.036 78 V CB -1.020 30.514 31.823 -0.482 0.000 0.654 78 V HN 0.638 nan 8.190 nan 0.000 0.451 79 N N 0.176 118.627 118.700 -0.415 0.000 2.120 79 N HA -0.198 4.554 4.740 0.020 0.000 0.188 79 N C 1.511 176.831 175.510 -0.316 0.000 1.024 79 N CA 1.720 54.551 53.050 -0.364 0.000 0.852 79 N CB -0.066 38.241 38.487 -0.300 0.000 1.003 79 N HN 0.443 nan 8.380 nan 0.000 0.424 80 D N -0.182 120.005 120.400 -0.355 0.000 2.144 80 D HA -0.084 4.568 4.640 0.020 0.000 0.199 80 D C 1.693 177.546 176.300 -0.745 0.000 0.984 80 D CA 1.073 54.768 54.000 -0.509 0.000 0.834 80 D CB -0.565 39.894 40.800 -0.568 0.000 0.955 80 D HN 0.287 nan 8.370 nan 0.000 0.465 81 T N 1.041 115.204 114.554 -0.651 0.000 2.708 81 T HA -0.069 4.293 4.350 0.020 0.000 0.266 81 T C 2.218 176.780 174.700 -0.231 0.000 1.037 81 T CA 0.584 62.424 62.100 -0.433 0.000 1.146 81 T CB -0.249 68.509 68.868 -0.183 0.000 0.865 81 T HN 0.129 nan 8.240 nan 0.000 0.435 82 L N 0.347 121.441 121.223 -0.215 0.000 2.046 82 L HA -0.084 4.268 4.340 0.020 0.000 0.208 82 L C 2.652 179.447 176.870 -0.125 0.000 1.077 82 L CA 1.403 56.158 54.840 -0.141 0.000 0.747 82 L CB -0.446 41.520 42.059 -0.154 0.000 0.896 82 L HN 0.211 nan 8.230 nan 0.000 0.432 83 K N 0.019 120.321 120.400 -0.163 0.000 2.148 83 K HA -0.108 4.224 4.320 0.020 0.000 0.204 83 K C 2.210 178.760 176.600 -0.083 0.000 1.050 83 K CA 1.191 57.408 56.287 -0.117 0.000 0.942 83 K CB -0.204 32.219 32.500 -0.128 0.000 0.724 83 K HN 0.275 nan 8.250 nan 0.000 0.446 84 A N 0.943 123.700 122.820 -0.105 0.000 1.933 84 A HA -0.173 4.159 4.320 0.020 0.000 0.218 84 A C 2.070 179.665 177.584 0.019 0.000 1.175 84 A CA 1.339 53.383 52.037 0.010 0.000 0.628 84 A CB -0.320 18.760 19.000 0.133 0.000 0.814 84 A HN 0.203 nan 8.150 nan 0.000 0.444 85 M N -0.094 119.501 119.600 -0.007 0.000 2.200 85 M HA -0.017 4.475 4.480 0.020 0.000 0.265 85 M C 2.121 178.418 176.300 -0.005 0.000 1.066 85 M CA 1.763 57.066 55.300 0.004 0.000 1.127 85 M CB -0.598 32.002 32.600 0.001 0.000 1.379 85 M HN 0.291 nan 8.290 nan 0.000 0.420 86 S N 0.354 116.043 115.700 -0.019 0.000 2.370 86 S HA -0.103 4.379 4.470 0.020 0.000 0.226 86 S C 2.024 176.618 174.600 -0.009 0.000 1.033 86 S CA 1.298 59.487 58.200 -0.018 0.000 1.011 86 S CB -0.697 62.486 63.200 -0.028 0.000 0.852 86 S HN 0.670 nan 8.310 nan 0.000 0.457 87 A N 1.398 124.216 122.820 -0.004 0.000 1.933 87 A HA 0.122 4.454 4.320 0.020 0.000 0.218 87 A C 2.331 179.921 177.584 0.010 0.000 1.175 87 A CA 1.653 53.693 52.037 0.006 0.000 0.628 87 A CB -0.975 18.035 19.000 0.016 0.000 0.814 87 A HN 0.516 nan 8.150 nan 0.000 0.444 88 A N -0.143 122.685 122.820 0.014 0.000 1.930 88 A HA -0.142 4.190 4.320 0.020 0.000 0.217 88 A C 2.070 179.656 177.584 0.003 0.000 1.175 88 A CA 1.737 53.782 52.037 0.013 0.000 0.627 88 A CB -0.421 18.592 19.000 0.021 0.000 0.815 88 A HN 0.542 nan 8.150 nan 0.000 0.443 89 K N -0.866 119.533 120.400 -0.002 0.000 2.044 89 K HA -0.157 4.175 4.320 0.020 0.000 0.210 89 K C 1.858 178.452 176.600 -0.011 0.000 1.049 89 K CA 1.336 57.617 56.287 -0.010 0.000 0.927 89 K CB -0.442 32.051 32.500 -0.013 0.000 0.713 89 K HN 0.480 nan 8.250 nan 0.000 0.443 90 G N 0.054 108.850 108.800 -0.007 0.000 2.848 90 G HA2 -0.066 3.906 3.960 0.020 0.000 0.208 90 G HA3 -0.066 3.906 3.960 0.020 0.000 0.208 90 G C 0.201 175.099 174.900 -0.004 0.000 1.152 90 G CA -0.011 45.085 45.100 -0.007 0.000 0.789 90 G HN 0.178 nan 8.290 nan 0.000 0.531 91 S N -1.212 114.488 115.700 -0.002 0.000 2.570 91 S HA 0.494 4.976 4.470 0.020 0.000 0.286 91 S C 0.572 175.173 174.600 0.001 0.000 1.099 91 S CA -0.774 57.427 58.200 0.002 0.000 0.913 91 S CB 1.654 64.858 63.200 0.007 0.000 1.085 91 S HN 0.118 nan 8.310 nan 0.000 0.480 92 K N 1.011 121.414 120.400 0.004 0.000 2.374 92 K HA 0.134 4.466 4.320 0.020 0.000 0.196 92 K C -0.383 176.225 176.600 0.013 0.000 1.023 92 K CA -0.081 56.210 56.287 0.007 0.000 1.103 92 K CB 0.149 32.655 32.500 0.010 0.000 0.848 92 K HN 0.491 nan 8.250 nan 0.000 0.528 93 D N 1.752 122.160 120.400 0.012 0.000 2.325 93 D HA 0.064 4.716 4.640 0.020 0.000 0.251 93 D C -1.914 174.395 176.300 0.015 0.000 1.196 93 D CA -2.462 51.547 54.000 0.014 0.000 0.866 93 D CB 1.612 42.420 40.800 0.013 0.000 1.101 93 D HN -0.152 nan 8.370 nan 0.000 0.476 94 P HA -0.088 nan 4.420 nan 0.000 0.221 94 P C 0.950 178.259 177.300 0.015 0.000 1.145 94 P CA 0.870 63.980 63.100 0.017 0.000 0.795 94 P CB 0.130 31.841 31.700 0.018 0.000 0.775 95 A N 0.036 122.864 122.820 0.012 0.000 1.978 95 A HA -0.208 4.124 4.320 0.020 0.000 0.220 95 A C 2.262 179.854 177.584 0.015 0.000 1.170 95 A CA 2.514 54.556 52.037 0.010 0.000 0.636 95 A CB -1.889 17.115 19.000 0.007 0.000 0.810 95 A HN 0.373 nan 8.150 nan 0.000 0.448 96 T N -2.976 111.589 114.554 0.020 0.000 2.812 96 T HA 0.059 4.421 4.350 0.020 0.000 0.264 96 T C 1.938 176.659 174.700 0.035 0.000 1.042 96 T CA 1.493 63.610 62.100 0.029 0.000 1.140 96 T CB -0.912 67.971 68.868 0.025 0.000 0.870 96 T HN 0.390 nan 8.240 nan 0.000 0.445 97 G N 0.988 109.804 108.800 0.028 0.000 2.418 97 G HA2 -0.238 3.734 3.960 0.020 0.000 0.217 97 G HA3 -0.238 3.734 3.960 0.020 0.000 0.217 97 G C 1.662 176.580 174.900 0.032 0.000 1.158 97 G CA 1.019 46.137 45.100 0.030 0.000 0.771 97 G HN 0.537 nan 8.290 nan 0.000 0.545 98 Q N 0.606 120.418 119.800 0.021 0.000 2.124 98 Q HA -0.014 4.338 4.340 0.020 0.000 0.202 98 Q C 2.368 178.371 176.000 0.005 0.000 0.977 98 Q CA 1.779 57.588 55.803 0.011 0.000 0.850 98 Q CB -0.342 28.397 28.738 0.001 0.000 0.901 98 Q HN 0.541 nan 8.270 nan 0.000 0.429 99 K N -0.861 119.546 120.400 0.010 0.000 2.057 99 K HA -0.130 4.202 4.320 0.020 0.000 0.207 99 K C 1.846 178.491 176.600 0.075 0.000 1.049 99 K CA 1.200 57.484 56.287 -0.006 0.000 0.931 99 K CB -0.265 32.254 32.500 0.031 0.000 0.714 99 K HN 0.260 nan 8.250 nan 0.000 0.440 100 A N 1.291 124.187 122.820 0.127 0.000 1.902 100 A HA -0.136 4.196 4.320 0.020 0.000 0.217 100 A C 2.102 179.767 177.584 0.135 0.000 1.181 100 A CA 1.255 53.396 52.037 0.174 0.000 0.623 100 A CB -0.610 18.452 19.000 0.104 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.443 101 L N -0.403 120.863 121.223 0.072 0.000 2.079 101 L HA -0.219 4.133 4.340 0.020 0.000 0.210 101 L C 2.021 178.915 176.870 0.039 0.000 1.081 101 L CA 1.474 56.345 54.840 0.052 0.000 0.752 101 L CB -0.582 41.496 42.059 0.032 0.000 0.896 101 L HN 0.335 nan 8.230 nan 0.000 0.433 102 D N -0.968 119.429 120.400 -0.006 0.000 2.144 102 D HA -0.188 4.464 4.640 0.020 0.000 0.200 102 D C 2.080 178.348 176.300 -0.054 0.000 0.978 102 D CA 1.367 55.327 54.000 -0.068 0.000 0.833 102 D CB -0.214 40.485 40.800 -0.168 0.000 0.961 102 D HN 0.349 nan 8.370 nan 0.000 0.470 103 Y N 0.792 121.098 120.300 0.009 0.000 2.200 103 Y HA -0.083 4.478 4.550 0.019 0.000 0.290 103 Y C 2.471 178.378 175.900 0.012 0.000 1.137 103 Y CA 0.413 58.517 58.100 0.006 0.000 1.163 103 Y CB -0.135 38.323 38.460 -0.003 0.000 0.988 103 Y HN -0.084 nan 8.280 nan 0.000 0.518 104 I N -0.444 120.231 120.570 0.175 0.000 2.286 104 I HA -0.347 3.835 4.170 0.020 0.000 0.248 104 I C 2.554 178.722 176.117 0.085 0.000 1.115 104 I CA 1.089 62.452 61.300 0.105 0.000 1.392 104 I CB -0.484 37.563 38.000 0.078 0.000 1.065 104 I HN 0.203 nan 8.210 nan 0.000 0.418 105 A N 0.054 122.920 122.820 0.077 0.000 1.972 105 A HA -0.244 4.088 4.320 0.020 0.000 0.219 105 A C 2.258 179.891 177.584 0.082 0.000 1.169 105 A CA 1.469 53.549 52.037 0.072 0.000 0.635 105 A CB -0.487 18.541 19.000 0.047 0.000 0.810 105 A HN 0.478 nan 8.150 nan 0.000 0.446 106 Q N -0.632 119.215 119.800 0.078 0.000 2.119 106 Q HA -0.054 4.298 4.340 0.020 0.000 0.201 106 Q C 1.999 178.042 176.000 0.072 0.000 0.972 106 Q CA 1.367 57.214 55.803 0.074 0.000 0.847 106 Q CB -0.265 28.523 28.738 0.083 0.000 0.903 106 Q HN 0.755 nan 8.270 nan 0.000 0.433 107 I N 1.089 121.712 120.570 0.088 0.000 2.315 107 I HA -0.254 3.928 4.170 0.020 0.000 0.248 107 I C 2.312 178.502 176.117 0.121 0.000 1.117 107 I CA 1.060 62.421 61.300 0.101 0.000 1.404 107 I CB -0.366 37.707 38.000 0.122 0.000 1.071 107 I HN 0.278 nan 8.210 nan 0.000 0.419 108 D N 1.533 121.991 120.400 0.097 0.000 2.144 108 D HA -0.253 4.399 4.640 0.020 0.000 0.199 108 D C 2.120 178.574 176.300 0.256 0.000 0.984 108 D CA 1.319 55.398 54.000 0.132 0.000 0.834 108 D CB 0.107 41.005 40.800 0.164 0.000 0.955 108 D HN 0.281 nan 8.370 nan 0.000 0.465 109 K N 0.318 120.834 120.400 0.193 0.000 2.057 109 K HA -0.114 4.218 4.320 0.020 0.000 0.207 109 K C 2.525 179.210 176.600 0.143 0.000 1.049 109 K CA 0.769 57.172 56.287 0.194 0.000 0.931 109 K CB -0.070 32.502 32.500 0.120 0.000 0.714 109 K HN 0.173 nan 8.250 nan 0.000 0.440 110 I N 0.553 121.140 120.570 0.028 0.000 2.179 110 I HA -0.265 3.917 4.170 0.020 0.000 0.242 110 I C 2.224 178.329 176.117 -0.021 0.000 1.088 110 I CA 1.036 62.233 61.300 -0.172 0.000 1.357 110 I CB -0.323 37.399 38.000 -0.463 0.000 1.051 110 I HN 0.166 nan 8.210 nan 0.000 0.409 111 F N 1.029 120.948 119.950 -0.052 0.000 2.065 111 F HA -0.293 4.247 4.527 0.023 0.000 0.298 111 F C 2.076 177.673 175.800 -0.339 0.000 1.112 111 F CA 1.836 59.674 58.000 -0.270 0.000 1.212 111 F CB -0.596 38.031 39.000 -0.622 0.000 0.975 111 F HN 0.014 nan 8.300 nan 0.000 0.476 112 W N 0.798 122.135 121.300 0.062 0.000 2.425 112 W HA -0.070 4.600 4.660 0.017 0.000 0.277 112 W C 2.330 178.811 176.519 -0.062 0.000 1.231 112 W CA 0.991 58.306 57.345 -0.049 0.000 1.248 112 W CB -0.423 29.080 29.460 0.072 0.000 1.117 112 W HN 0.081 nan 8.180 nan 0.000 0.568 113 E N -0.355 119.944 120.200 0.165 0.000 2.153 113 E HA -0.188 4.174 4.350 0.020 0.000 0.194 113 E C 2.119 178.781 176.600 0.102 0.000 0.988 113 E CA 1.804 58.292 56.400 0.146 0.000 0.811 113 E CB -0.450 29.369 29.700 0.198 0.000 0.746 113 E HN 0.296 nan 8.360 nan 0.000 0.466 114 T N -0.495 114.061 114.554 0.003 0.000 3.072 114 T HA -0.049 4.313 4.350 0.020 0.000 0.266 114 T C 0.838 175.522 174.700 -0.026 0.000 1.127 114 T CA 0.412 62.508 62.100 -0.007 0.000 1.107 114 T CB -0.027 68.707 68.868 -0.224 0.000 0.910 114 T HN -0.039 nan 8.240 nan 0.000 0.513 115 K N 0.000 120.357 120.400 -0.072 0.000 2.780 115 K HA 0.000 4.332 4.320 0.020 0.000 0.191 115 K CA 0.000 56.288 56.287 0.002 0.000 0.838 115 K CB 0.000 32.509 32.500 0.015 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543