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 3b84_1_A DATA FIRST_RESID 3 DATA SEQUENCE MSFVQHSVRV LQELNKQREK GQYCDATLDV GGLVFKAHWS VLACCSHFFQ DATA SEQUENCE SLYGDGSGGS VVLPAGFAEI FGLLLDFFYT GHLALTSGNR DQVLLAAREL DATA SEQUENCE RVPEAVELCQ SFK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.320 176.300 0.033 0.000 1.140 3 M CA 0.000 55.311 55.300 0.018 0.000 0.988 3 M CB 0.000 32.611 32.600 0.019 0.000 1.302 4 S N 0.009 115.740 115.700 0.052 0.000 2.632 4 S HA 0.577 5.048 4.470 0.002 0.000 0.267 4 S C 0.793 175.471 174.600 0.130 0.000 1.276 4 S CA 0.317 58.570 58.200 0.088 0.000 0.998 4 S CB 0.573 63.822 63.200 0.082 0.000 0.953 4 S HN 1.360 nan 8.310 nan 0.000 0.547 5 F N 1.394 121.360 119.950 0.027 0.000 2.234 5 F HA -0.014 4.514 4.527 0.002 0.000 0.299 5 F C 1.950 177.789 175.800 0.064 0.000 1.087 5 F CA 1.348 59.378 58.000 0.050 0.000 1.340 5 F CB -0.431 38.584 39.000 0.025 0.000 1.031 5 F HN 0.419 nan 8.300 nan 0.000 0.500 6 V N 0.326 120.332 119.914 0.153 0.000 2.358 6 V HA -0.320 3.801 4.120 0.002 0.000 0.246 6 V C 2.263 178.339 176.094 -0.031 0.000 1.047 6 V CA 2.207 64.539 62.300 0.053 0.000 1.035 6 V CB -0.887 30.985 31.823 0.083 0.000 0.658 6 V HN 0.363 nan 8.190 nan 0.000 0.452 7 Q N -0.666 119.134 119.800 0.001 0.000 2.061 7 Q HA -0.273 4.068 4.340 0.002 0.000 0.204 7 Q C 2.306 178.285 176.000 -0.035 0.000 0.984 7 Q CA 2.193 57.991 55.803 -0.008 0.000 0.846 7 Q CB -0.325 28.425 28.738 0.020 0.000 0.902 7 Q HN 0.742 nan 8.270 nan 0.000 0.421 8 H N 0.166 119.141 119.070 -0.158 0.000 2.353 8 H HA -0.057 4.500 4.556 0.002 0.000 0.300 8 H C 2.095 177.253 175.328 -0.284 0.000 1.090 8 H CA 1.807 57.726 56.048 -0.216 0.000 1.327 8 H CB 0.013 29.625 29.762 -0.250 0.000 1.383 8 H HN 0.083 nan 8.280 nan 0.000 0.508 9 S N -0.909 114.555 115.700 -0.393 0.000 2.359 9 S HA -0.163 4.309 4.470 0.002 0.000 0.224 9 S C 2.416 176.866 174.600 -0.249 0.000 1.035 9 S CA 1.261 59.230 58.200 -0.384 0.000 1.018 9 S CB -0.456 62.557 63.200 -0.311 0.000 0.876 9 S HN 0.243 nan 8.310 nan 0.000 0.448 10 V N 1.749 121.559 119.914 -0.174 0.000 2.343 10 V HA -0.176 3.945 4.120 0.002 0.000 0.247 10 V C 2.504 178.517 176.094 -0.136 0.000 1.051 10 V CA 1.941 64.171 62.300 -0.116 0.000 1.036 10 V CB -0.607 31.174 31.823 -0.071 0.000 0.654 10 V HN 0.385 nan 8.190 nan 0.000 0.451 11 R N -0.168 120.226 120.500 -0.177 0.000 2.083 11 R HA -0.153 4.188 4.340 0.002 0.000 0.237 11 R C 2.214 178.380 176.300 -0.222 0.000 1.137 11 R CA 1.904 57.895 56.100 -0.181 0.000 0.951 11 R CB -0.384 29.802 30.300 -0.190 0.000 0.851 11 R HN 0.376 nan 8.270 nan 0.000 0.434 12 V N 1.170 120.879 119.914 -0.342 0.000 2.295 12 V HA -0.245 3.876 4.120 0.002 0.000 0.246 12 V C 2.258 178.247 176.094 -0.175 0.000 1.049 12 V CA 1.673 63.795 62.300 -0.296 0.000 1.024 12 V CB -0.527 31.068 31.823 -0.381 0.000 0.648 12 V HN 0.351 nan 8.190 nan 0.000 0.447 13 L N -0.109 121.024 121.223 -0.150 0.000 2.093 13 L HA -0.137 4.204 4.340 0.002 0.000 0.208 13 L C 2.507 179.365 176.870 -0.021 0.000 1.085 13 L CA 1.797 56.593 54.840 -0.074 0.000 0.755 13 L CB -0.779 41.239 42.059 -0.068 0.000 0.904 13 L HN 0.300 nan 8.230 nan 0.000 0.435 14 Q N -0.491 119.283 119.800 -0.043 0.000 2.084 14 Q HA -0.256 4.085 4.340 0.002 0.000 0.202 14 Q C 2.148 178.143 176.000 -0.008 0.000 0.978 14 Q CA 1.775 57.567 55.803 -0.018 0.000 0.844 14 Q CB -0.196 28.523 28.738 -0.031 0.000 0.898 14 Q HN 0.608 nan 8.270 nan 0.000 0.426 15 E N 0.922 121.104 120.200 -0.031 0.000 2.072 15 E HA -0.084 4.268 4.350 0.002 0.000 0.190 15 E C 2.067 178.683 176.600 0.027 0.000 0.982 15 E CA 0.641 57.033 56.400 -0.013 0.000 0.803 15 E CB -0.264 29.407 29.700 -0.048 0.000 0.755 15 E HN 0.270 nan 8.360 nan 0.000 0.453 16 L N 0.704 121.931 121.223 0.008 0.000 2.042 16 L HA -0.204 4.137 4.340 0.002 0.000 0.210 16 L C 2.372 179.362 176.870 0.200 0.000 1.076 16 L CA 1.313 56.196 54.840 0.072 0.000 0.749 16 L CB -0.587 41.467 42.059 -0.009 0.000 0.893 16 L HN 0.262 nan 8.230 nan 0.000 0.432 17 N N 0.165 118.943 118.700 0.132 0.000 2.106 17 N HA -0.217 4.524 4.740 0.002 0.000 0.188 17 N C 1.870 177.366 175.510 -0.023 0.000 1.029 17 N CA 1.286 54.349 53.050 0.021 0.000 0.848 17 N CB -0.029 38.485 38.487 0.045 0.000 1.007 17 N HN 0.318 nan 8.380 nan 0.000 0.423 18 K N 1.458 121.870 120.400 0.019 0.000 2.032 18 K HA -0.153 4.168 4.320 0.002 0.000 0.209 18 K C 2.038 178.660 176.600 0.037 0.000 1.048 18 K CA 1.289 57.586 56.287 0.017 0.000 0.927 18 K CB 0.059 32.575 32.500 0.027 0.000 0.712 18 K HN 0.192 nan 8.250 nan 0.000 0.441 19 Q N -0.034 119.829 119.800 0.105 0.000 2.061 19 Q HA -0.217 4.125 4.340 0.002 0.000 0.204 19 Q C 2.265 178.305 176.000 0.066 0.000 0.984 19 Q CA 1.870 57.772 55.803 0.165 0.000 0.846 19 Q CB -0.188 28.766 28.738 0.359 0.000 0.902 19 Q HN 0.313 nan 8.270 nan 0.000 0.421 20 R N 1.117 121.633 120.500 0.028 0.000 2.081 20 R HA -0.182 4.160 4.340 0.002 0.000 0.235 20 R C 1.741 177.955 176.300 -0.143 0.000 1.131 20 R CA 1.708 57.710 56.100 -0.164 0.000 0.960 20 R CB -0.002 30.008 30.300 -0.484 0.000 0.856 20 R HN 0.313 nan 8.270 nan 0.000 0.436 21 E N 0.426 120.557 120.200 -0.115 0.000 2.110 21 E HA -0.171 4.180 4.350 0.002 0.000 0.193 21 E C 1.574 178.132 176.600 -0.069 0.000 0.988 21 E CA 1.192 57.539 56.400 -0.087 0.000 0.804 21 E CB 0.033 29.693 29.700 -0.067 0.000 0.745 21 E HN 0.409 nan 8.360 nan 0.000 0.458 22 K N -0.190 120.178 120.400 -0.052 0.000 2.444 22 K HA 0.092 4.413 4.320 0.002 0.000 0.193 22 K C 0.809 177.367 176.600 -0.070 0.000 1.024 22 K CA 0.438 56.695 56.287 -0.050 0.000 1.077 22 K CB 0.701 33.185 32.500 -0.026 0.000 0.833 22 K HN 0.207 nan 8.250 nan 0.000 0.517 23 G N 2.551 111.301 108.800 -0.083 0.000 2.221 23 G HA2 -0.299 3.662 3.960 0.002 0.000 0.265 23 G HA3 -0.299 3.662 3.960 0.002 0.000 0.265 23 G C -0.458 174.366 174.900 -0.128 0.000 1.041 23 G CA 0.205 45.243 45.100 -0.103 0.000 0.807 23 G HN 0.374 nan 8.290 nan 0.000 0.502 24 Q N -1.458 118.273 119.800 -0.116 0.000 2.256 24 Q HA 0.556 4.897 4.340 0.002 0.000 0.257 24 Q C 0.438 176.370 176.000 -0.113 0.000 0.936 24 Q CA -1.208 54.451 55.803 -0.240 0.000 0.903 24 Q CB 0.976 29.615 28.738 -0.164 0.000 1.263 24 Q HN 0.514 nan 8.270 nan 0.000 0.440 25 Y N -1.620 118.711 120.300 0.051 0.000 3.721 25 Y HA -0.287 4.264 4.550 0.002 0.000 0.218 25 Y C -0.472 175.474 175.900 0.076 0.000 1.188 25 Y CA -0.211 57.949 58.100 0.098 0.000 1.607 25 Y CB -2.201 36.349 38.460 0.151 0.000 1.496 25 Y HN 0.518 nan 8.280 nan 0.000 0.626 26 C N 2.281 121.573 119.300 -0.013 0.000 2.246 26 C HA 0.243 4.704 4.460 0.002 0.000 0.329 26 C C 1.508 176.494 174.990 -0.006 0.000 1.221 26 C CA -0.521 58.395 59.018 -0.170 0.000 1.697 26 C CB 0.203 27.786 27.740 -0.261 0.000 2.312 26 C HN 0.580 nan 8.230 nan 0.000 0.509 27 D N 1.658 122.123 120.400 0.108 0.000 2.355 27 D HA 0.055 4.696 4.640 0.002 0.000 0.218 27 D C 0.612 177.099 176.300 0.311 0.000 1.004 27 D CA 0.261 54.417 54.000 0.260 0.000 0.880 27 D CB 0.172 41.218 40.800 0.411 0.000 0.911 27 D HN 0.507 nan 8.370 nan 0.000 0.528 28 A N 0.051 122.855 122.820 -0.027 0.000 2.288 28 A HA 0.599 4.920 4.320 0.002 0.000 0.320 28 A C -0.395 177.107 177.584 -0.137 0.000 1.217 28 A CA -0.575 51.285 52.037 -0.296 0.000 0.840 28 A CB 1.099 19.463 19.000 -1.061 0.000 1.179 28 A HN 0.026 nan 8.150 nan 0.000 0.504 29 T N 3.475 118.013 114.554 -0.027 0.000 2.786 29 T HA 0.547 4.898 4.350 0.002 0.000 0.283 29 T C -0.563 174.150 174.700 0.021 0.000 0.992 29 T CA -0.088 62.016 62.100 0.006 0.000 0.954 29 T CB 0.387 69.277 68.868 0.036 0.000 0.934 29 T HN 0.455 nan 8.240 nan 0.000 0.440 30 L N 2.250 123.501 121.223 0.047 0.000 2.316 30 L HA 0.577 4.918 4.340 0.002 0.000 0.280 30 L C 0.450 177.375 176.870 0.092 0.000 1.006 30 L CA -0.864 54.001 54.840 0.043 0.000 0.836 30 L CB 1.089 43.157 42.059 0.014 0.000 1.221 30 L HN 0.784 nan 8.230 nan 0.000 0.418 31 D N 3.554 123.977 120.400 0.038 0.000 2.428 31 D HA 0.490 5.132 4.640 0.002 0.000 0.221 31 D C -0.149 176.155 176.300 0.008 0.000 1.123 31 D CA -0.371 53.654 54.000 0.043 0.000 0.869 31 D CB 1.431 42.248 40.800 0.028 0.000 1.032 31 D HN 0.305 nan 8.370 nan 0.000 0.506 32 V N 2.247 122.200 119.914 0.065 0.000 2.259 32 V HA 0.600 4.722 4.120 0.002 0.000 0.267 32 V C 1.509 177.652 176.094 0.082 0.000 1.051 32 V CA 0.075 62.392 62.300 0.028 0.000 0.830 32 V CB 0.447 32.298 31.823 0.048 0.000 1.080 32 V HN 1.302 nan 8.190 nan 0.000 0.467 33 G N 3.692 112.520 108.800 0.047 0.000 2.371 33 G HA2 0.037 3.998 3.960 0.002 0.000 0.299 33 G HA3 0.037 3.998 3.960 0.002 0.000 0.299 33 G C 1.176 176.099 174.900 0.038 0.000 1.014 33 G CA 0.615 45.743 45.100 0.046 0.000 1.097 33 G HN 2.070 nan 8.290 nan 0.000 0.512 34 G N -2.816 106.001 108.800 0.027 0.000 2.234 34 G HA2 -0.035 3.926 3.960 0.002 0.000 0.260 34 G HA3 -0.035 3.926 3.960 0.002 0.000 0.260 34 G C 0.714 175.611 174.900 -0.006 0.000 0.987 34 G CA 0.894 46.000 45.100 0.010 0.000 0.625 34 G HN 2.033 nan 8.290 nan 0.000 0.532 35 L N 1.754 122.984 121.223 0.011 0.000 2.265 35 L HA 0.769 5.110 4.340 0.002 0.000 0.288 35 L C 0.438 177.261 176.870 -0.077 0.000 1.058 35 L CA -0.587 54.220 54.840 -0.055 0.000 0.809 35 L CB 1.164 43.224 42.059 0.001 0.000 1.179 35 L HN 0.418 nan 8.230 nan 0.000 0.429 36 V N 6.311 126.108 119.914 -0.195 0.000 2.370 36 V HA 0.502 4.623 4.120 0.002 0.000 0.283 36 V C -0.313 175.629 176.094 -0.254 0.000 1.023 36 V CA -0.373 61.861 62.300 -0.110 0.000 0.857 36 V CB 1.242 33.024 31.823 -0.069 0.000 0.985 36 V HN 0.750 nan 8.190 nan 0.000 0.443 37 F N 4.081 124.041 119.950 0.017 0.000 2.458 37 F HA 0.573 5.102 4.527 0.003 0.000 0.336 37 F C 0.535 176.320 175.800 -0.025 0.000 1.114 37 F CA -0.722 57.298 58.000 0.033 0.000 0.987 37 F CB 1.647 40.754 39.000 0.179 0.000 1.130 37 F HN 0.213 nan 8.300 nan 0.000 0.458 38 K N 2.411 122.861 120.400 0.083 0.000 2.138 38 K HA 0.899 5.220 4.320 0.002 0.000 0.263 38 K C -0.589 175.964 176.600 -0.078 0.000 0.965 38 K CA -0.540 55.728 56.287 -0.031 0.000 0.868 38 K CB 2.088 34.536 32.500 -0.086 0.000 1.083 38 K HN 0.792 nan 8.250 nan 0.000 0.443 39 A N 1.955 124.677 122.820 -0.164 0.000 2.557 39 A HA 0.565 4.886 4.320 0.002 0.000 0.292 39 A C -1.727 175.685 177.584 -0.287 0.000 1.139 39 A CA -0.794 51.149 52.037 -0.157 0.000 0.665 39 A CB 0.776 19.773 19.000 -0.005 0.000 1.285 39 A HN 0.778 nan 8.150 nan 0.000 0.433 40 H N -0.807 118.326 119.070 0.106 0.000 2.504 40 H HA 0.338 4.895 4.556 0.002 0.000 0.322 40 H C -0.198 175.115 175.328 -0.025 0.000 1.055 40 H CA -0.134 55.959 56.048 0.074 0.000 1.231 40 H CB 0.884 30.726 29.762 0.133 0.000 1.417 40 H HN 0.733 nan 8.280 nan 0.000 0.472 41 W N 1.540 122.901 121.300 0.101 0.000 2.342 41 W HA -0.255 4.406 4.660 0.001 0.000 0.297 41 W C 2.429 178.883 176.519 -0.110 0.000 1.213 41 W CA 1.634 58.976 57.345 -0.004 0.000 1.251 41 W CB -0.150 29.351 29.460 0.069 0.000 1.136 41 W HN 0.649 nan 8.180 nan 0.000 0.526 42 S N -0.308 115.478 115.700 0.143 0.000 2.374 42 S HA -0.226 4.246 4.470 0.002 0.000 0.227 42 S C 1.702 176.250 174.600 -0.088 0.000 1.037 42 S CA 1.768 59.962 58.200 -0.011 0.000 1.024 42 S CB -1.149 62.046 63.200 -0.008 0.000 0.861 42 S HN 0.102 nan 8.310 nan 0.000 0.456 43 V N 2.101 121.948 119.914 -0.112 0.000 2.407 43 V HA 0.023 4.145 4.120 0.002 0.000 0.245 43 V C 2.546 178.446 176.094 -0.322 0.000 1.041 43 V CA 1.329 63.458 62.300 -0.285 0.000 1.040 43 V CB -0.856 30.661 31.823 -0.510 0.000 0.671 43 V HN 0.437 nan 8.190 nan 0.000 0.455 44 L N 0.580 121.663 121.223 -0.232 0.000 2.042 44 L HA -0.198 4.143 4.340 0.002 0.000 0.210 44 L C 2.666 179.414 176.870 -0.203 0.000 1.076 44 L CA 1.843 56.510 54.840 -0.290 0.000 0.749 44 L CB -0.830 40.968 42.059 -0.435 0.000 0.893 44 L HN 0.375 nan 8.230 nan 0.000 0.432 45 A N -1.410 121.372 122.820 -0.063 0.000 2.066 45 A HA -0.200 4.121 4.320 0.002 0.000 0.218 45 A C 2.434 179.923 177.584 -0.157 0.000 1.157 45 A CA 1.277 53.295 52.037 -0.031 0.000 0.670 45 A CB -1.032 17.957 19.000 -0.017 0.000 0.804 45 A HN 0.563 nan 8.150 nan 0.000 0.453 46 C N -1.517 117.649 119.300 -0.223 0.000 2.413 46 C HA -0.161 4.300 4.460 0.002 0.000 0.276 46 C C 2.706 177.505 174.990 -0.319 0.000 1.248 46 C CA 1.528 60.397 59.018 -0.249 0.000 1.742 46 C CB -1.315 26.261 27.740 -0.272 0.000 2.017 46 C HN 0.701 nan 8.230 nan 0.000 0.481 47 C N -1.058 117.956 119.300 -0.476 0.000 2.935 47 C HA 0.268 4.729 4.460 0.002 0.000 0.308 47 C C 1.096 175.842 174.990 -0.407 0.000 1.263 47 C CA 0.117 58.827 59.018 -0.513 0.000 1.738 47 C CB -0.894 26.313 27.740 -0.888 0.000 2.237 47 C HN 0.660 nan 8.230 nan 0.000 0.600 48 S N -0.248 115.236 115.700 -0.360 0.000 2.498 48 S HA 0.359 4.830 4.470 0.002 0.000 0.317 48 S C 0.694 175.289 174.600 -0.009 0.000 1.090 48 S CA -0.351 57.810 58.200 -0.066 0.000 1.089 48 S CB 0.125 63.459 63.200 0.223 0.000 0.997 48 S HN 0.491 nan 8.310 nan 0.000 0.470 49 H N 3.959 123.100 119.070 0.119 0.000 2.457 49 H HA -0.048 4.510 4.556 0.003 0.000 0.294 49 H C 1.453 176.859 175.328 0.130 0.000 1.064 49 H CA 1.353 57.465 56.048 0.107 0.000 1.330 49 H CB -0.097 29.718 29.762 0.087 0.000 1.395 49 H HN 0.796 nan 8.280 nan 0.000 0.541 50 F N 1.006 121.011 119.950 0.092 0.000 2.102 50 F HA -0.215 4.313 4.527 0.001 0.000 0.298 50 F C 1.885 177.683 175.800 -0.003 0.000 1.105 50 F CA 1.192 59.167 58.000 -0.040 0.000 1.239 50 F CB -0.453 38.414 39.000 -0.222 0.000 0.991 50 F HN -0.111 nan 8.300 nan 0.000 0.474 51 F N 0.944 121.048 119.950 0.257 0.000 2.259 51 F HA -0.091 4.437 4.527 0.002 0.000 0.298 51 F C 2.475 178.439 175.800 0.274 0.000 1.088 51 F CA 1.186 59.359 58.000 0.289 0.000 1.358 51 F CB -1.212 37.988 39.000 0.334 0.000 1.040 51 F HN 0.039 nan 8.300 nan 0.000 0.505 52 Q N -0.356 119.628 119.800 0.306 0.000 2.077 52 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 52 Q C 2.372 178.450 176.000 0.129 0.000 0.989 52 Q CA 2.131 58.040 55.803 0.177 0.000 0.853 52 Q CB -0.517 28.295 28.738 0.124 0.000 0.907 52 Q HN 0.267 nan 8.270 nan 0.000 0.418 53 S N 0.554 116.293 115.700 0.065 0.000 2.383 53 S HA -0.090 4.381 4.470 0.002 0.000 0.227 53 S C 1.733 176.294 174.600 -0.065 0.000 1.026 53 S CA 0.657 58.850 58.200 -0.013 0.000 0.981 53 S CB -0.110 63.057 63.200 -0.055 0.000 0.818 53 S HN 0.187 nan 8.310 nan 0.000 0.472 54 L N 0.393 121.556 121.223 -0.100 0.000 2.217 54 L HA 0.098 4.439 4.340 0.002 0.000 0.211 54 L C 1.847 178.637 176.870 -0.133 0.000 1.107 54 L CA 1.337 56.111 54.840 -0.110 0.000 0.783 54 L CB -0.759 41.252 42.059 -0.080 0.000 0.919 54 L HN 0.303 nan 8.230 nan 0.000 0.442 55 Y N 0.240 120.356 120.300 -0.305 0.000 2.128 55 Y HA -0.022 4.529 4.550 0.002 0.000 0.284 55 Y C 1.951 177.616 175.900 -0.392 0.000 1.154 55 Y CA 1.533 59.244 58.100 -0.648 0.000 1.149 55 Y CB -0.690 37.482 38.460 -0.480 0.000 0.976 55 Y HN 0.321 nan 8.280 nan 0.000 0.505 56 G N -0.470 108.253 108.800 -0.128 0.000 2.629 56 G HA2 -0.542 3.419 3.960 0.002 0.000 0.313 56 G HA3 -0.542 3.419 3.960 0.002 0.000 0.313 56 G C 0.886 175.699 174.900 -0.144 0.000 1.217 56 G CA 1.376 46.395 45.100 -0.135 0.000 0.994 56 G HN 0.754 nan 8.290 nan 0.000 0.549 57 D N 0.650 120.907 120.400 -0.239 0.000 2.340 57 D HA 0.492 5.133 4.640 0.002 0.000 0.220 57 D C 2.746 178.825 176.300 -0.367 0.000 1.039 57 D CA 1.716 55.598 54.000 -0.196 0.000 0.866 57 D CB -0.404 40.312 40.800 -0.140 0.000 0.913 57 D HN 2.437 nan 8.370 nan 0.000 0.523 58 G N -1.509 106.767 108.800 -0.874 0.000 2.225 58 G HA2 -0.041 3.920 3.960 0.002 0.000 0.254 58 G HA3 -0.041 3.920 3.960 0.002 0.000 0.254 58 G C 1.659 176.208 174.900 -0.585 0.000 0.988 58 G CA 1.310 45.719 45.100 -1.152 0.000 0.625 58 G HN 1.422 nan 8.290 nan 0.000 0.527 59 S N 0.456 115.927 115.700 -0.382 0.000 2.423 59 S HA 0.383 4.854 4.470 0.002 0.000 0.231 59 S C 3.120 177.609 174.600 -0.184 0.000 1.014 59 S CA 1.921 59.991 58.200 -0.216 0.000 0.965 59 S CB -0.553 62.554 63.200 -0.156 0.000 0.785 59 S HN 2.480 nan 8.310 nan 0.000 0.495 60 G N 0.399 109.054 108.800 -0.241 0.000 2.698 60 G HA2 0.204 4.165 3.960 0.002 0.000 0.346 60 G HA3 0.204 4.165 3.960 0.002 0.000 0.346 60 G C 1.116 175.986 174.900 -0.051 0.000 1.287 60 G CA 0.913 45.911 45.100 -0.171 0.000 0.990 60 G HN 2.310 nan 8.290 nan 0.000 0.545 61 G N -3.242 105.564 108.800 0.011 0.000 2.371 61 G HA2 0.459 4.420 3.960 0.002 0.000 0.663 61 G HA3 0.459 4.420 3.960 0.002 0.000 0.663 61 G C -0.197 174.786 174.900 0.138 0.000 1.311 61 G CA 0.450 45.586 45.100 0.060 0.000 0.985 61 G HN 1.789 nan 8.290 nan 0.000 0.566 62 S N -1.620 114.151 115.700 0.119 0.000 2.600 62 S HA 0.556 5.027 4.470 0.002 0.000 0.265 62 S C 0.449 175.143 174.600 0.157 0.000 1.325 62 S CA -0.271 58.011 58.200 0.138 0.000 1.002 62 S CB 1.510 64.761 63.200 0.084 0.000 0.921 62 S HN 1.151 nan 8.310 nan 0.000 0.554 63 V N 2.441 122.455 119.914 0.166 0.000 2.370 63 V HA 0.317 4.438 4.120 0.002 0.000 0.283 63 V C -0.333 175.813 176.094 0.086 0.000 1.023 63 V CA -0.642 61.761 62.300 0.173 0.000 0.857 63 V CB 1.406 33.390 31.823 0.267 0.000 0.985 63 V HN 0.629 nan 8.190 nan 0.000 0.443 64 V N 7.136 127.090 119.914 0.067 0.000 2.364 64 V HA 0.429 4.550 4.120 0.002 0.000 0.272 64 V C 0.044 176.130 176.094 -0.014 0.000 1.036 64 V CA -0.233 62.080 62.300 0.022 0.000 0.880 64 V CB 1.212 33.053 31.823 0.029 0.000 0.991 64 V HN 0.619 nan 8.190 nan 0.000 0.460 65 L N 6.545 127.707 121.223 -0.102 0.000 2.334 65 L HA 0.558 4.899 4.340 0.002 0.000 0.270 65 L C -2.281 174.522 176.870 -0.111 0.000 1.018 65 L CA -2.105 52.599 54.840 -0.227 0.000 0.811 65 L CB 2.055 43.767 42.059 -0.579 0.000 1.271 65 L HN 0.399 nan 8.230 nan 0.000 0.443 66 P HA -0.016 nan 4.420 nan 0.000 0.265 66 P C 0.099 177.496 177.300 0.163 0.000 1.193 66 P CA 0.053 63.224 63.100 0.119 0.000 0.765 66 P CB 0.816 32.659 31.700 0.238 0.000 0.823 67 A N 4.351 127.231 122.820 0.100 0.000 1.986 67 A HA -0.172 4.149 4.320 0.002 0.000 0.220 67 A C 2.343 179.998 177.584 0.118 0.000 1.171 67 A CA 2.192 54.285 52.037 0.093 0.000 0.640 67 A CB -1.727 17.309 19.000 0.060 0.000 0.811 67 A HN 0.647 nan 8.150 nan 0.000 0.451 68 G N -1.621 107.243 108.800 0.106 0.000 2.499 68 G HA2 -0.213 3.748 3.960 0.002 0.000 0.221 68 G HA3 -0.213 3.748 3.960 0.002 0.000 0.221 68 G C 1.227 176.130 174.900 0.005 0.000 1.109 68 G CA 0.998 46.114 45.100 0.027 0.000 0.749 68 G HN 0.518 nan 8.290 nan 0.000 0.568 69 F N 1.251 121.187 119.950 -0.024 0.000 2.604 69 F HA 0.199 4.727 4.527 0.001 0.000 0.298 69 F C 2.814 178.650 175.800 0.059 0.000 1.131 69 F CA 0.341 58.337 58.000 -0.007 0.000 1.457 69 F CB 0.146 39.089 39.000 -0.096 0.000 1.095 69 F HN 0.220 nan 8.300 nan 0.000 0.574 70 A N 0.717 123.679 122.820 0.237 0.000 1.940 70 A HA -0.250 4.071 4.320 0.002 0.000 0.219 70 A C 2.196 179.920 177.584 0.234 0.000 1.176 70 A CA 2.201 54.397 52.037 0.264 0.000 0.631 70 A CB -1.253 17.863 19.000 0.194 0.000 0.814 70 A HN 0.405 nan 8.150 nan 0.000 0.446 71 E N -0.105 120.177 120.200 0.136 0.000 2.085 71 E HA -0.097 4.254 4.350 0.002 0.000 0.194 71 E C 1.703 178.355 176.600 0.087 0.000 0.994 71 E CA 2.043 58.496 56.400 0.088 0.000 0.801 71 E CB -0.821 28.897 29.700 0.030 0.000 0.743 71 E HN 1.285 nan 8.360 nan 0.000 0.453 72 I N -5.235 115.385 120.570 0.083 0.000 4.403 72 I HA 0.386 4.557 4.170 0.002 0.000 0.331 72 I C 1.955 178.098 176.117 0.042 0.000 1.327 72 I CA -0.311 61.005 61.300 0.026 0.000 1.175 72 I CB 0.258 38.234 38.000 -0.041 0.000 1.165 72 I HN 0.050 nan 8.210 nan 0.000 0.413 73 F N 3.236 123.171 119.950 -0.024 0.000 2.115 73 F HA -0.054 4.474 4.527 0.001 0.000 0.300 73 F C 2.308 177.928 175.800 -0.299 0.000 1.092 73 F CA 2.039 59.950 58.000 -0.149 0.000 1.245 73 F CB -0.709 38.130 39.000 -0.269 0.000 0.995 73 F HN 0.179 nan 8.300 nan 0.000 0.481 74 G N 0.329 109.011 108.800 -0.197 0.000 2.450 74 G HA2 -0.223 3.739 3.960 0.002 0.000 0.220 74 G HA3 -0.223 3.739 3.960 0.002 0.000 0.220 74 G C 1.781 176.565 174.900 -0.194 0.000 1.130 74 G CA 1.046 46.065 45.100 -0.135 0.000 0.760 74 G HN 0.447 nan 8.290 nan 0.000 0.557 75 L N -0.100 121.029 121.223 -0.156 0.000 2.046 75 L HA -0.025 4.316 4.340 0.002 0.000 0.208 75 L C 2.794 179.518 176.870 -0.243 0.000 1.077 75 L CA 0.330 55.079 54.840 -0.152 0.000 0.747 75 L CB -0.432 41.548 42.059 -0.132 0.000 0.896 75 L HN 0.126 nan 8.230 nan 0.000 0.432 76 L N -0.238 120.752 121.223 -0.387 0.000 2.056 76 L HA -0.173 4.168 4.340 0.002 0.000 0.207 76 L C 2.520 178.830 176.870 -0.934 0.000 1.078 76 L CA 1.710 56.212 54.840 -0.564 0.000 0.749 76 L CB -0.854 40.880 42.059 -0.543 0.000 0.901 76 L HN 0.306 nan 8.230 nan 0.000 0.433 77 L N -0.551 120.120 121.223 -0.919 0.000 2.046 77 L HA -0.252 4.089 4.340 0.002 0.000 0.208 77 L C 2.260 179.035 176.870 -0.158 0.000 1.077 77 L CA 1.110 55.570 54.840 -0.634 0.000 0.747 77 L CB -0.576 41.186 42.059 -0.495 0.000 0.896 77 L HN 0.254 nan 8.230 nan 0.000 0.432 78 D N -0.195 120.128 120.400 -0.129 0.000 2.123 78 D HA -0.240 4.401 4.640 0.002 0.000 0.196 78 D C 1.863 178.237 176.300 0.124 0.000 0.992 78 D CA 1.230 55.248 54.000 0.031 0.000 0.833 78 D CB -0.263 40.552 40.800 0.024 0.000 0.954 78 D HN 0.198 nan 8.370 nan 0.000 0.455 79 F N 1.029 120.909 119.950 -0.117 0.000 2.102 79 F HA -0.200 4.328 4.527 0.001 0.000 0.298 79 F C 1.955 177.839 175.800 0.140 0.000 1.105 79 F CA 1.041 59.023 58.000 -0.029 0.000 1.239 79 F CB -0.451 38.487 39.000 -0.102 0.000 0.991 79 F HN -0.167 nan 8.300 nan 0.000 0.474 80 F N -0.783 119.083 119.950 -0.140 0.000 2.161 80 F HA -0.195 4.333 4.527 0.002 0.000 0.300 80 F C 2.207 177.798 175.800 -0.347 0.000 1.089 80 F CA 1.018 58.827 58.000 -0.319 0.000 1.282 80 F CB -1.867 37.001 39.000 -0.220 0.000 1.010 80 F HN 0.065 nan 8.300 nan 0.000 0.485 81 Y N -0.488 119.839 120.300 0.044 0.000 2.517 81 Y HA -0.018 4.533 4.550 0.002 0.000 0.281 81 Y C 2.237 178.130 175.900 -0.012 0.000 1.125 81 Y CA 1.304 59.411 58.100 0.012 0.000 1.283 81 Y CB -0.042 38.433 38.460 0.025 0.000 1.042 81 Y HN 0.129 nan 8.280 nan 0.000 0.547 82 T N -6.596 108.022 114.554 0.106 0.000 2.993 82 T HA 0.374 4.726 4.350 0.002 0.000 0.260 82 T C 1.668 176.408 174.700 0.067 0.000 0.939 82 T CA 0.513 62.669 62.100 0.092 0.000 0.886 82 T CB 0.370 69.321 68.868 0.138 0.000 1.209 82 T HN 0.232 nan 8.240 nan 0.000 0.518 83 G N 1.239 110.032 108.800 -0.012 0.000 2.176 83 G HA2 -0.238 3.723 3.960 0.002 0.000 0.253 83 G HA3 -0.238 3.723 3.960 0.002 0.000 0.253 83 G C -0.131 174.970 174.900 0.334 0.000 0.979 83 G CA 0.380 45.478 45.100 -0.004 0.000 0.641 83 G HN 1.029 nan 8.290 nan 0.000 0.530 84 H N -0.520 118.732 119.070 0.302 0.000 2.481 84 H HA 0.710 5.267 4.556 0.002 0.000 0.333 84 H C -0.588 174.922 175.328 0.303 0.000 1.066 84 H CA -1.043 55.170 56.048 0.275 0.000 1.209 84 H CB 1.288 31.130 29.762 0.134 0.000 1.445 84 H HN 0.252 nan 8.280 nan 0.000 0.488 85 L N 4.978 125.843 121.223 -0.597 0.000 2.276 85 L HA 0.532 4.873 4.340 0.002 0.000 0.286 85 L C -0.244 176.165 176.870 -0.767 0.000 1.024 85 L CA -0.389 54.066 54.840 -0.642 0.000 0.826 85 L CB 0.725 42.288 42.059 -0.827 0.000 1.211 85 L HN 0.840 nan 8.230 nan 0.000 0.422 86 A N 7.044 129.598 122.820 -0.443 0.000 3.037 86 A HA 0.367 4.688 4.320 0.002 0.000 0.272 86 A C -0.015 177.434 177.584 -0.225 0.000 1.723 86 A CA -0.303 51.622 52.037 -0.186 0.000 1.413 86 A CB -1.181 17.824 19.000 0.008 0.000 1.112 86 A HN 0.697 nan 8.150 nan 0.000 0.606 87 L N 1.665 122.675 121.223 -0.355 0.000 2.371 87 L HA 0.468 4.809 4.340 0.002 0.000 0.272 87 L C 0.935 177.513 176.870 -0.488 0.000 1.124 87 L CA -0.141 54.352 54.840 -0.578 0.000 0.816 87 L CB 1.386 42.824 42.059 -1.037 0.000 1.129 87 L HN 0.681 nan 8.230 nan 0.000 0.448 88 T N -2.335 111.975 114.554 -0.406 0.000 2.865 88 T HA 0.265 4.616 4.350 0.002 0.000 0.294 88 T C 0.730 175.443 174.700 0.022 0.000 1.119 88 T CA -0.659 61.399 62.100 -0.071 0.000 1.007 88 T CB 1.634 70.499 68.868 -0.005 0.000 1.225 88 T HN 0.391 nan 8.240 nan 0.000 0.515 89 S N 0.567 116.424 115.700 0.262 0.000 2.383 89 S HA -0.001 4.470 4.470 0.002 0.000 0.229 89 S C 2.271 176.922 174.600 0.085 0.000 1.030 89 S CA 1.548 59.891 58.200 0.240 0.000 1.002 89 S CB -0.963 62.334 63.200 0.162 0.000 0.829 89 S HN 0.982 nan 8.310 nan 0.000 0.467 90 G N 2.452 111.276 108.800 0.041 0.000 2.422 90 G HA2 -0.207 3.754 3.960 0.002 0.000 0.218 90 G HA3 -0.207 3.754 3.960 0.002 0.000 0.218 90 G C 1.163 176.046 174.900 -0.028 0.000 1.140 90 G CA 1.090 46.193 45.100 0.005 0.000 0.775 90 G HN 0.688 nan 8.290 nan 0.000 0.545 91 N N -0.498 118.164 118.700 -0.064 0.000 2.220 91 N HA 0.060 4.801 4.740 0.002 0.000 0.195 91 N C 1.673 177.100 175.510 -0.139 0.000 1.123 91 N CA -0.016 52.975 53.050 -0.099 0.000 0.874 91 N CB -0.380 38.041 38.487 -0.110 0.000 0.995 91 N HN 0.171 nan 8.380 nan 0.000 0.498 92 R N 1.147 121.554 120.500 -0.155 0.000 2.083 92 R HA -0.127 4.214 4.340 0.002 0.000 0.237 92 R C 0.234 176.462 176.300 -0.120 0.000 1.137 92 R CA 1.829 57.813 56.100 -0.194 0.000 0.951 92 R CB -0.382 29.837 30.300 -0.134 0.000 0.851 92 R HN 0.197 nan 8.270 nan 0.000 0.434 93 D N 0.447 120.803 120.400 -0.073 0.000 2.144 93 D HA -0.142 4.500 4.640 0.002 0.000 0.199 93 D C 2.085 178.331 176.300 -0.090 0.000 0.984 93 D CA 1.111 55.072 54.000 -0.064 0.000 0.834 93 D CB -0.176 40.599 40.800 -0.043 0.000 0.955 93 D HN 0.411 nan 8.370 nan 0.000 0.465 94 Q N 0.047 119.785 119.800 -0.103 0.000 2.079 94 Q HA -0.061 4.280 4.340 0.002 0.000 0.200 94 Q C 2.364 178.276 176.000 -0.147 0.000 0.974 94 Q CA 0.708 56.434 55.803 -0.129 0.000 0.840 94 Q CB 0.120 28.789 28.738 -0.116 0.000 0.898 94 Q HN 0.127 nan 8.270 nan 0.000 0.430 95 V N 0.929 120.757 119.914 -0.144 0.000 2.343 95 V HA -0.237 3.884 4.120 0.002 0.000 0.247 95 V C 2.131 178.147 176.094 -0.129 0.000 1.051 95 V CA 1.336 63.545 62.300 -0.152 0.000 1.036 95 V CB -0.506 31.196 31.823 -0.202 0.000 0.654 95 V HN 0.326 nan 8.190 nan 0.000 0.451 96 L N -0.086 121.065 121.223 -0.119 0.000 2.042 96 L HA -0.155 4.186 4.340 0.002 0.000 0.210 96 L C 2.204 179.032 176.870 -0.069 0.000 1.076 96 L CA 1.978 56.768 54.840 -0.084 0.000 0.749 96 L CB -0.767 41.253 42.059 -0.066 0.000 0.893 96 L HN 0.307 nan 8.230 nan 0.000 0.432 97 L N -0.085 121.081 121.223 -0.095 0.000 2.017 97 L HA -0.078 4.263 4.340 0.002 0.000 0.208 97 L C 2.505 179.302 176.870 -0.121 0.000 1.073 97 L CA 2.145 56.919 54.840 -0.110 0.000 0.745 97 L CB -1.220 40.748 42.059 -0.152 0.000 0.894 97 L HN 0.283 nan 8.230 nan 0.000 0.432 98 A N -0.479 122.249 122.820 -0.155 0.000 1.933 98 A HA -0.101 4.221 4.320 0.002 0.000 0.218 98 A C 2.452 180.097 177.584 0.102 0.000 1.175 98 A CA 1.805 53.812 52.037 -0.049 0.000 0.628 98 A CB -1.170 17.824 19.000 -0.009 0.000 0.814 98 A HN 0.591 nan 8.150 nan 0.000 0.444 99 A N -0.562 122.284 122.820 0.044 0.000 1.933 99 A HA -0.151 4.170 4.320 0.002 0.000 0.218 99 A C 2.252 179.889 177.584 0.087 0.000 1.175 99 A CA 1.421 53.507 52.037 0.082 0.000 0.628 99 A CB -0.420 18.593 19.000 0.023 0.000 0.814 99 A HN 0.413 nan 8.150 nan 0.000 0.444 100 R N -0.218 120.308 120.500 0.044 0.000 2.066 100 R HA -0.070 4.271 4.340 0.002 0.000 0.232 100 R C 1.936 178.267 176.300 0.051 0.000 1.131 100 R CA 1.335 57.462 56.100 0.045 0.000 0.955 100 R CB -0.571 29.738 30.300 0.014 0.000 0.851 100 R HN 0.584 nan 8.270 nan 0.000 0.432 101 E N 0.823 121.046 120.200 0.038 0.000 2.072 101 E HA -0.100 4.251 4.350 0.002 0.000 0.191 101 E C 2.023 178.560 176.600 -0.106 0.000 0.985 101 E CA 0.853 57.258 56.400 0.009 0.000 0.801 101 E CB -0.076 29.696 29.700 0.120 0.000 0.750 101 E HN 0.318 nan 8.360 nan 0.000 0.452 102 L N 0.295 121.504 121.223 -0.023 0.000 2.599 102 L HA 0.129 4.470 4.340 0.002 0.000 0.230 102 L C 0.102 177.073 176.870 0.169 0.000 1.141 102 L CA -0.052 54.763 54.840 -0.042 0.000 0.877 102 L CB -0.197 41.942 42.059 0.133 0.000 1.009 102 L HN -0.016 nan 8.230 nan 0.000 0.447 103 R N 0.122 120.724 120.500 0.170 0.000 3.146 103 R HA -0.128 4.213 4.340 0.002 0.000 0.250 103 R C -0.843 175.615 176.300 0.264 0.000 0.912 103 R CA 0.003 56.240 56.100 0.229 0.000 0.633 103 R CB -2.029 28.434 30.300 0.272 0.000 1.180 103 R HN 0.071 nan 8.270 nan 0.000 0.464 104 V N 1.332 121.382 119.914 0.225 0.000 2.220 104 V HA 0.121 4.242 4.120 0.002 0.000 0.265 104 V C -1.185 175.028 176.094 0.200 0.000 1.078 104 V CA -1.331 61.107 62.300 0.230 0.000 0.872 104 V CB 1.391 33.426 31.823 0.354 0.000 1.121 104 V HN 0.171 nan 8.190 nan 0.000 0.460 105 P HA -0.144 nan 4.420 nan 0.000 0.216 105 P C 1.392 178.773 177.300 0.135 0.000 1.150 105 P CA 1.256 64.450 63.100 0.157 0.000 0.837 105 P CB 0.549 32.354 31.700 0.176 0.000 0.786 106 E N -0.406 119.900 120.200 0.176 0.000 2.110 106 E HA -0.112 4.239 4.350 0.002 0.000 0.193 106 E C 2.109 178.778 176.600 0.116 0.000 0.988 106 E CA 1.161 57.678 56.400 0.196 0.000 0.804 106 E CB -0.449 29.438 29.700 0.312 0.000 0.745 106 E HN 0.183 nan 8.360 nan 0.000 0.458 107 A N 0.818 123.687 122.820 0.082 0.000 1.929 107 A HA -0.093 4.228 4.320 0.002 0.000 0.216 107 A C 2.475 180.003 177.584 -0.093 0.000 1.176 107 A CA 0.755 52.688 52.037 -0.174 0.000 0.628 107 A CB -0.511 18.395 19.000 -0.156 0.000 0.816 107 A HN 0.095 nan 8.150 nan 0.000 0.444 108 V N 0.098 120.011 119.914 -0.001 0.000 2.282 108 V HA -0.281 3.840 4.120 0.002 0.000 0.249 108 V C 2.716 178.810 176.094 -0.000 0.000 1.057 108 V CA 2.442 64.743 62.300 0.002 0.000 1.032 108 V CB -1.082 30.763 31.823 0.036 0.000 0.645 108 V HN 0.654 nan 8.190 nan 0.000 0.447 109 E N -0.394 119.817 120.200 0.018 0.000 2.077 109 E HA -0.140 4.211 4.350 0.002 0.000 0.193 109 E C 2.138 178.745 176.600 0.012 0.000 0.989 109 E CA 1.329 57.744 56.400 0.025 0.000 0.800 109 E CB -0.462 29.265 29.700 0.045 0.000 0.746 109 E HN 0.681 nan 8.360 nan 0.000 0.452 110 L N -0.179 121.029 121.223 -0.024 0.000 2.046 110 L HA -0.188 4.153 4.340 0.002 0.000 0.208 110 L C 2.753 179.609 176.870 -0.024 0.000 1.077 110 L CA 1.268 56.083 54.840 -0.042 0.000 0.747 110 L CB -0.552 41.417 42.059 -0.149 0.000 0.896 110 L HN 0.380 nan 8.230 nan 0.000 0.432 111 C N -0.532 118.725 119.300 -0.072 0.000 2.413 111 C HA -0.189 4.272 4.460 0.002 0.000 0.276 111 C C 2.859 177.877 174.990 0.046 0.000 1.248 111 C CA 0.753 59.742 59.018 -0.050 0.000 1.742 111 C CB -0.855 26.833 27.740 -0.086 0.000 2.017 111 C HN 0.535 nan 8.230 nan 0.000 0.481 112 Q N 0.734 120.554 119.800 0.033 0.000 2.119 112 Q HA -0.140 4.201 4.340 0.002 0.000 0.201 112 Q C 2.288 178.325 176.000 0.062 0.000 0.972 112 Q CA 1.932 57.761 55.803 0.044 0.000 0.847 112 Q CB -0.211 28.544 28.738 0.028 0.000 0.903 112 Q HN 0.849 nan 8.270 nan 0.000 0.433 113 S N -0.450 115.292 115.700 0.071 0.000 2.558 113 S HA 0.001 4.472 4.470 0.002 0.000 0.217 113 S C 0.369 175.026 174.600 0.095 0.000 0.975 113 S CA -0.486 57.754 58.200 0.065 0.000 0.912 113 S CB -0.185 63.048 63.200 0.056 0.000 0.776 113 S HN 0.230 nan 8.310 nan 0.000 0.526 114 F N 3.550 123.484 119.950 -0.026 0.000 2.538 114 F HA 0.482 5.009 4.527 0.001 0.000 0.371 114 F C 0.393 176.183 175.800 -0.018 0.000 1.087 114 F CA 0.394 58.378 58.000 -0.027 0.000 1.250 114 F CB -0.093 38.882 39.000 -0.041 0.000 1.110 114 F HN 0.387 nan 8.300 nan 0.000 0.570 115 K N 0.000 119.989 120.400 -0.684 0.000 2.780 115 K HA 0.000 4.321 4.320 0.002 0.000 0.191 115 K CA 0.000 55.982 56.287 -0.509 0.000 0.838 115 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543