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 3g4x_1_B DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 0.000 175.253 175.328 -0.125 0.000 0.993 1 H CA 0.000 55.677 56.048 -0.618 0.000 1.023 1 H CB 0.000 29.512 29.762 -0.416 0.000 1.292 2 C N -0.372 118.915 119.300 -0.022 0.000 2.912 2 C HA 0.459 4.926 4.460 0.012 0.000 0.274 2 C C 0.895 175.898 174.990 0.021 0.000 1.248 2 C CA 0.513 59.472 59.018 -0.097 0.000 1.694 2 C CB 0.456 28.170 27.740 -0.043 0.000 2.024 2 C HN 0.576 nan 8.230 nan 0.000 0.605 3 D N -0.743 119.704 120.400 0.077 0.000 3.124 3 D HA -0.147 4.501 4.640 0.012 0.000 0.212 3 D C 0.535 176.883 176.300 0.079 0.000 1.092 3 D CA 0.817 54.883 54.000 0.110 0.000 0.939 3 D CB -1.537 39.320 40.800 0.095 0.000 1.088 3 D HN 0.459 nan 8.370 nan 0.000 0.432 4 L N 0.914 122.176 121.223 0.065 0.000 2.012 4 L HA 0.119 4.466 4.340 0.012 0.000 0.210 4 L C -1.075 175.829 176.870 0.057 0.000 1.073 4 L CA 1.645 56.516 54.840 0.051 0.000 0.748 4 L CB -1.277 40.806 42.059 0.040 0.000 0.891 4 L HN 0.191 nan 8.230 nan 0.000 0.431 5 P HA 0.117 nan 4.420 nan 0.000 0.278 5 P C 0.545 177.883 177.300 0.064 0.000 1.238 5 P CA -0.053 63.108 63.100 0.101 0.000 0.794 5 P CB 1.042 32.833 31.700 0.151 0.000 0.955 6 C N -1.057 118.259 119.300 0.027 0.000 2.634 6 C HA 0.449 4.916 4.460 0.012 0.000 0.268 6 C C 1.602 176.581 174.990 -0.017 0.000 1.322 6 C CA 0.396 59.406 59.018 -0.012 0.000 1.737 6 C CB -1.338 26.375 27.740 -0.044 0.000 1.976 6 C HN 0.818 nan 8.230 nan 0.000 0.547 7 G N 0.774 109.591 108.800 0.029 0.000 2.179 7 G HA2 -0.189 3.779 3.960 0.012 0.000 0.257 7 G HA3 -0.189 3.779 3.960 0.012 0.000 0.257 7 G C 0.025 174.953 174.900 0.048 0.000 1.010 7 G CA 0.584 45.782 45.100 0.164 0.000 0.736 7 G HN 1.509 nan 8.290 nan 0.000 0.513 8 V N 0.192 119.935 119.914 -0.285 0.000 2.347 8 V HA 0.846 4.974 4.120 0.012 0.000 0.280 8 V C -0.572 175.141 176.094 -0.636 0.000 1.021 8 V CA -1.013 61.087 62.300 -0.333 0.000 0.847 8 V CB 0.566 32.166 31.823 -0.371 0.000 0.990 8 V HN 0.281 nan 8.190 nan 0.000 0.444 9 F N 4.517 124.369 119.950 -0.163 0.000 2.599 9 F HA 0.713 5.247 4.527 0.011 0.000 0.311 9 F C -0.363 175.167 175.800 -0.450 0.000 1.076 9 F CA -0.685 57.150 58.000 -0.275 0.000 0.937 9 F CB 2.360 41.172 39.000 -0.312 0.000 1.282 9 F HN 0.439 nan 8.300 nan 0.000 0.460 10 D N 2.222 122.374 120.400 -0.414 0.000 2.688 10 D HA 0.261 4.909 4.640 0.012 0.000 0.210 10 D C -2.421 173.558 176.300 -0.535 0.000 1.333 10 D CA -1.684 51.967 54.000 -0.581 0.000 0.920 10 D CB 2.531 43.236 40.800 -0.158 0.000 1.554 10 D HN 0.039 nan 8.370 nan 0.000 0.579 11 P HA -0.038 nan 4.420 nan 0.000 0.224 11 P C 1.040 178.234 177.300 -0.176 0.000 1.142 11 P CA 0.898 63.765 63.100 -0.388 0.000 0.778 11 P CB 0.256 31.746 31.700 -0.350 0.000 0.764 12 A N -0.320 122.422 122.820 -0.129 0.000 2.019 12 A HA -0.256 4.071 4.320 0.012 0.000 0.219 12 A C 2.204 179.725 177.584 -0.105 0.000 1.164 12 A CA 1.379 53.381 52.037 -0.057 0.000 0.644 12 A CB -0.938 18.057 19.000 -0.008 0.000 0.805 12 A HN 0.235 nan 8.150 nan 0.000 0.449 13 Q N -0.706 118.968 119.800 -0.210 0.000 2.050 13 Q HA -0.123 4.224 4.340 0.012 0.000 0.202 13 Q C 2.466 178.307 176.000 -0.264 0.000 0.980 13 Q CA 1.472 57.048 55.803 -0.379 0.000 0.840 13 Q CB -0.353 27.919 28.738 -0.777 0.000 0.898 13 Q HN 0.692 nan 8.270 nan 0.000 0.424 14 A N 1.217 123.962 122.820 -0.126 0.000 1.897 14 A HA -0.181 4.147 4.320 0.012 0.000 0.215 14 A C 2.042 179.663 177.584 0.062 0.000 1.181 14 A CA 1.328 53.420 52.037 0.092 0.000 0.620 14 A CB -0.466 18.591 19.000 0.095 0.000 0.821 14 A HN 0.233 nan 8.150 nan 0.000 0.443 15 R N -0.115 120.394 120.500 0.014 0.000 2.083 15 R HA -0.115 4.232 4.340 0.012 0.000 0.237 15 R C 1.864 178.182 176.300 0.029 0.000 1.137 15 R CA 1.989 58.104 56.100 0.025 0.000 0.951 15 R CB -0.462 29.849 30.300 0.018 0.000 0.851 15 R HN 0.514 nan 8.270 nan 0.000 0.434 16 I N 0.963 121.543 120.570 0.016 0.000 2.226 16 I HA -0.243 3.934 4.170 0.012 0.000 0.245 16 I C 2.150 178.293 176.117 0.043 0.000 1.100 16 I CA 1.187 62.500 61.300 0.022 0.000 1.374 16 I CB -0.243 37.761 38.000 0.007 0.000 1.057 16 I HN 0.236 nan 8.210 nan 0.000 0.413 17 E N 0.841 121.084 120.200 0.072 0.000 2.106 17 E HA -0.140 4.218 4.350 0.012 0.000 0.192 17 E C 2.327 178.965 176.600 0.063 0.000 0.984 17 E CA 1.361 57.812 56.400 0.086 0.000 0.806 17 E CB -0.269 29.520 29.700 0.148 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.458 18 A N 1.015 123.873 122.820 0.063 0.000 1.968 18 A HA -0.150 4.177 4.320 0.012 0.000 0.217 18 A C 2.047 179.655 177.584 0.039 0.000 1.169 18 A CA 1.273 53.340 52.037 0.052 0.000 0.638 18 A CB -0.310 18.725 19.000 0.058 0.000 0.812 18 A HN 0.152 nan 8.150 nan 0.000 0.446 19 E N -0.092 120.130 120.200 0.036 0.000 2.106 19 E HA -0.102 4.255 4.350 0.012 0.000 0.192 19 E C 2.231 178.847 176.600 0.027 0.000 0.984 19 E CA 1.274 57.691 56.400 0.029 0.000 0.806 19 E CB -0.029 29.686 29.700 0.025 0.000 0.750 19 E HN 0.588 nan 8.360 nan 0.000 0.458 20 S N -0.216 115.500 115.700 0.028 0.000 2.368 20 S HA -0.148 4.329 4.470 0.012 0.000 0.225 20 S C 2.064 176.675 174.600 0.017 0.000 1.030 20 S CA 0.930 59.144 58.200 0.023 0.000 0.999 20 S CB -0.181 63.033 63.200 0.023 0.000 0.844 20 S HN 0.085 nan 8.310 nan 0.000 0.459 21 V N 2.066 121.992 119.914 0.019 0.000 2.255 21 V HA -0.245 3.882 4.120 0.012 0.000 0.247 21 V C 2.460 178.561 176.094 0.013 0.000 1.051 21 V CA 1.999 64.306 62.300 0.013 0.000 1.018 21 V CB -0.530 31.304 31.823 0.019 0.000 0.641 21 V HN 0.452 nan 8.190 nan 0.000 0.445 22 K N -0.058 120.354 120.400 0.019 0.000 2.026 22 K HA -0.164 4.163 4.320 0.012 0.000 0.208 22 K C 2.229 178.842 176.600 0.022 0.000 1.048 22 K CA 1.480 57.779 56.287 0.020 0.000 0.929 22 K CB -0.360 32.153 32.500 0.021 0.000 0.713 22 K HN 0.418 nan 8.250 nan 0.000 0.439 23 A N 0.702 123.536 122.820 0.024 0.000 1.917 23 A HA -0.144 4.184 4.320 0.012 0.000 0.219 23 A C 2.225 179.830 177.584 0.036 0.000 1.182 23 A CA 1.838 53.893 52.037 0.030 0.000 0.633 23 A CB -0.672 18.346 19.000 0.030 0.000 0.819 23 A HN 0.195 nan 8.150 nan 0.000 0.448 24 V N -0.289 119.637 119.914 0.020 0.000 2.358 24 V HA -0.299 3.829 4.120 0.012 0.000 0.246 24 V C 2.618 178.719 176.094 0.013 0.000 1.047 24 V CA 2.168 64.471 62.300 0.006 0.000 1.035 24 V CB -0.931 30.872 31.823 -0.033 0.000 0.658 24 V HN 0.645 nan 8.190 nan 0.000 0.452 25 Q N -0.178 119.628 119.800 0.011 0.000 2.096 25 Q HA -0.269 4.078 4.340 0.012 0.000 0.204 25 Q C 2.279 178.300 176.000 0.035 0.000 0.982 25 Q CA 2.051 57.863 55.803 0.015 0.000 0.850 25 Q CB -0.205 28.541 28.738 0.013 0.000 0.901 25 Q HN 0.706 nan 8.270 nan 0.000 0.422 26 E N 0.673 120.897 120.200 0.040 0.000 2.072 26 E HA -0.153 4.205 4.350 0.012 0.000 0.191 26 E C 1.891 178.534 176.600 0.072 0.000 0.985 26 E CA 0.812 57.240 56.400 0.046 0.000 0.801 26 E CB 0.038 29.760 29.700 0.037 0.000 0.750 26 E HN 0.232 nan 8.360 nan 0.000 0.452 27 K N 0.291 120.752 120.400 0.102 0.000 2.209 27 K HA -0.073 4.254 4.320 0.012 0.000 0.204 27 K C 2.051 178.809 176.600 0.263 0.000 1.048 27 K CA 1.008 57.404 56.287 0.181 0.000 0.940 27 K CB -0.081 32.576 32.500 0.262 0.000 0.729 27 K HN 0.175 nan 8.250 nan 0.000 0.451 28 M N 0.136 119.846 119.600 0.184 0.000 2.358 28 M HA -0.102 4.385 4.480 0.012 0.000 0.264 28 M C 2.106 178.488 176.300 0.137 0.000 1.064 28 M CA 1.133 56.538 55.300 0.175 0.000 1.093 28 M CB -0.165 32.469 32.600 0.058 0.000 1.401 28 M HN 0.123 nan 8.290 nan 0.000 0.440 29 A N -0.071 122.805 122.820 0.094 0.000 2.206 29 A HA 0.160 4.487 4.320 0.012 0.000 0.211 29 A C 2.079 179.695 177.584 0.053 0.000 1.158 29 A CA 1.244 53.318 52.037 0.062 0.000 0.761 29 A CB -0.741 18.284 19.000 0.042 0.000 0.801 29 A HN 0.538 nan 8.150 nan 0.000 0.473 30 G N -1.182 107.655 108.800 0.063 0.000 3.126 30 G HA2 0.241 4.208 3.960 0.012 0.000 0.224 30 G HA3 0.241 4.208 3.960 0.012 0.000 0.224 30 G C 0.066 174.945 174.900 -0.035 0.000 1.142 30 G CA 0.205 45.311 45.100 0.010 0.000 0.759 30 G HN 0.382 nan 8.290 nan 0.000 0.550 31 N N 0.764 119.464 118.700 -0.000 0.000 2.599 31 N HA 0.095 4.842 4.740 0.012 0.000 0.283 31 N C -0.522 175.040 175.510 0.087 0.000 1.160 31 N CA -0.495 52.509 53.050 -0.076 0.000 0.869 31 N CB 1.688 39.889 38.487 -0.478 0.000 1.448 31 N HN 0.020 nan 8.380 nan 0.000 0.535 32 D N 0.980 121.415 120.400 0.059 0.000 2.339 32 D HA 0.015 4.662 4.640 0.012 0.000 0.217 32 D C -0.049 176.314 176.300 0.105 0.000 1.050 32 D CA -0.170 53.883 54.000 0.089 0.000 0.856 32 D CB -0.203 40.629 40.800 0.052 0.000 0.922 32 D HN 0.537 nan 8.370 nan 0.000 0.518 33 D N 1.134 121.603 120.400 0.114 0.000 2.520 33 D HA -0.031 4.616 4.640 0.012 0.000 0.243 33 D C -1.453 174.952 176.300 0.175 0.000 1.160 33 D CA -0.973 53.108 54.000 0.135 0.000 0.877 33 D CB 1.320 42.205 40.800 0.141 0.000 1.150 33 D HN -0.111 nan 8.370 nan 0.000 0.494 34 P HA -0.184 nan 4.420 nan 0.000 0.215 34 P C 0.836 178.221 177.300 0.141 0.000 1.153 34 P CA 1.236 64.404 63.100 0.114 0.000 0.853 34 P CB 0.025 31.779 31.700 0.090 0.000 0.788 35 H N -1.458 117.656 119.070 0.074 0.000 2.319 35 H HA -0.162 4.402 4.556 0.014 0.000 0.299 35 H C 1.819 177.200 175.328 0.088 0.000 1.092 35 H CA 1.658 57.746 56.048 0.068 0.000 1.302 35 H CB -1.151 28.654 29.762 0.071 0.000 1.373 35 H HN 0.015 nan 8.280 nan 0.000 0.497 36 F N 0.789 120.724 119.950 -0.026 0.000 2.126 36 F HA -0.246 4.283 4.527 0.002 0.000 0.299 36 F C 2.344 178.095 175.800 -0.080 0.000 1.096 36 F CA 1.628 59.578 58.000 -0.084 0.000 1.255 36 F CB -0.081 38.913 39.000 -0.010 0.000 0.997 36 F HN 0.220 nan 8.300 nan 0.000 0.479 37 Q N -0.244 119.533 119.800 -0.038 0.000 2.079 37 Q HA -0.146 4.202 4.340 0.012 0.000 0.200 37 Q C 2.243 178.136 176.000 -0.178 0.000 0.974 37 Q CA 2.101 57.843 55.803 -0.101 0.000 0.840 37 Q CB -0.888 27.866 28.738 0.026 0.000 0.898 37 Q HN 0.401 nan 8.270 nan 0.000 0.430 38 T N 0.962 115.431 114.554 -0.141 0.000 2.777 38 T HA -0.087 4.270 4.350 0.012 0.000 0.266 38 T C 1.895 176.469 174.700 -0.210 0.000 1.040 38 T CA 0.991 63.009 62.100 -0.136 0.000 1.141 38 T CB -0.061 68.762 68.868 -0.074 0.000 0.868 38 T HN 0.268 nan 8.240 nan 0.000 0.444 39 R N 0.983 121.287 120.500 -0.327 0.000 2.081 39 R HA 0.051 4.398 4.340 0.012 0.000 0.235 39 R C 2.837 178.941 176.300 -0.328 0.000 1.131 39 R CA 1.219 57.123 56.100 -0.327 0.000 0.960 39 R CB -0.491 29.574 30.300 -0.392 0.000 0.856 39 R HN 0.351 nan 8.270 nan 0.000 0.436 40 A N 0.594 123.126 122.820 -0.479 0.000 1.908 40 A HA -0.166 4.161 4.320 0.012 0.000 0.218 40 A C 2.179 179.627 177.584 -0.227 0.000 1.181 40 A CA 2.009 53.796 52.037 -0.416 0.000 0.627 40 A CB -0.821 17.855 19.000 -0.541 0.000 0.818 40 A HN 0.277 nan 8.150 nan 0.000 0.445 41 T N -0.436 114.005 114.554 -0.188 0.000 2.777 41 T HA -0.103 4.254 4.350 0.012 0.000 0.266 41 T C 1.878 176.520 174.700 -0.095 0.000 1.040 41 T CA 1.467 63.499 62.100 -0.113 0.000 1.141 41 T CB -0.433 68.382 68.868 -0.089 0.000 0.868 41 T HN 0.148 nan 8.240 nan 0.000 0.444 42 V N 1.335 121.185 119.914 -0.107 0.000 2.287 42 V HA -0.140 3.987 4.120 0.012 0.000 0.248 42 V C 2.363 178.412 176.094 -0.075 0.000 1.053 42 V CA 1.558 63.808 62.300 -0.083 0.000 1.027 42 V CB -0.516 31.254 31.823 -0.088 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.475 120.039 120.570 -0.093 0.000 2.353 43 I HA -0.200 3.977 4.170 0.012 0.000 0.248 43 I C 2.525 178.607 176.117 -0.058 0.000 1.119 43 I CA 1.423 62.678 61.300 -0.074 0.000 1.417 43 I CB -0.352 37.593 38.000 -0.091 0.000 1.078 43 I HN 0.267 nan 8.210 nan 0.000 0.421 44 K N 1.247 121.607 120.400 -0.067 0.000 2.063 44 K HA -0.283 4.044 4.320 0.012 0.000 0.208 44 K C 2.040 178.621 176.600 -0.032 0.000 1.048 44 K CA 1.877 58.137 56.287 -0.045 0.000 0.928 44 K CB 0.000 32.470 32.500 -0.050 0.000 0.713 44 K HN 0.067 nan 8.250 nan 0.000 0.442 45 E N 0.609 120.786 120.200 -0.038 0.000 2.051 45 E HA -0.201 4.156 4.350 0.012 0.000 0.192 45 E C 2.003 178.588 176.600 -0.027 0.000 0.991 45 E CA 1.719 58.101 56.400 -0.030 0.000 0.799 45 E CB 0.052 29.732 29.700 -0.034 0.000 0.748 45 E HN 0.391 nan 8.360 nan 0.000 0.449 46 Q N -0.557 119.224 119.800 -0.031 0.000 2.050 46 Q HA -0.122 4.225 4.340 0.012 0.000 0.202 46 Q C 2.169 178.157 176.000 -0.020 0.000 0.980 46 Q CA 1.323 57.109 55.803 -0.029 0.000 0.840 46 Q CB -0.070 28.649 28.738 -0.031 0.000 0.898 46 Q HN 0.070 nan 8.270 nan 0.000 0.424 47 R N 0.436 120.929 120.500 -0.011 0.000 2.115 47 R HA -0.004 4.343 4.340 0.012 0.000 0.230 47 R C 2.048 178.357 176.300 0.016 0.000 1.111 47 R CA 1.261 57.365 56.100 0.007 0.000 0.976 47 R CB -1.165 29.142 30.300 0.012 0.000 0.870 47 R HN 0.296 nan 8.270 nan 0.000 0.445 48 A N 1.113 123.937 122.820 0.007 0.000 1.898 48 A HA -0.185 4.142 4.320 0.012 0.000 0.216 48 A C 2.177 179.767 177.584 0.009 0.000 1.181 48 A CA 1.647 53.691 52.037 0.012 0.000 0.620 48 A CB -0.347 18.655 19.000 0.004 0.000 0.819 48 A HN 0.300 nan 8.150 nan 0.000 0.442 49 E N 0.161 120.358 120.200 -0.005 0.000 2.077 49 E HA -0.134 4.223 4.350 0.012 0.000 0.193 49 E C 1.793 178.383 176.600 -0.017 0.000 0.989 49 E CA 1.276 57.670 56.400 -0.011 0.000 0.800 49 E CB -0.380 29.305 29.700 -0.025 0.000 0.746 49 E HN 0.595 nan 8.360 nan 0.000 0.452 50 L N -0.232 120.969 121.223 -0.037 0.000 2.056 50 L HA -0.092 4.256 4.340 0.012 0.000 0.207 50 L C 2.508 179.329 176.870 -0.082 0.000 1.078 50 L CA 0.998 55.776 54.840 -0.102 0.000 0.749 50 L CB -0.568 41.451 42.059 -0.067 0.000 0.901 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 A N 0.326 123.176 122.820 0.051 0.000 1.892 51 A HA -0.272 4.056 4.320 0.012 0.000 0.218 51 A C 2.313 179.949 177.584 0.086 0.000 1.188 51 A CA 2.019 54.130 52.037 0.124 0.000 0.631 51 A CB -0.441 18.616 19.000 0.096 0.000 0.822 51 A HN 0.331 nan 8.150 nan 0.000 0.447 52 K N -1.650 118.778 120.400 0.047 0.000 2.063 52 K HA -0.214 4.113 4.320 0.012 0.000 0.208 52 K C 2.089 178.719 176.600 0.050 0.000 1.048 52 K CA 1.727 58.037 56.287 0.039 0.000 0.928 52 K CB -0.340 32.173 32.500 0.022 0.000 0.713 52 K HN 0.778 nan 8.250 nan 0.000 0.442 53 H N 0.464 119.496 119.070 -0.063 0.000 2.357 53 H HA -0.096 4.466 4.556 0.011 0.000 0.301 53 H C 1.951 177.269 175.328 -0.016 0.000 1.082 53 H CA 1.713 57.716 56.048 -0.075 0.000 1.342 53 H CB 0.075 29.730 29.762 -0.179 0.000 1.389 53 H HN 0.255 nan 8.280 nan 0.000 0.511 54 H N -0.702 118.384 119.070 0.026 0.000 2.387 54 H HA -0.084 4.479 4.556 0.011 0.000 0.299 54 H C 2.567 177.891 175.328 -0.006 0.000 1.090 54 H CA 1.442 57.485 56.048 -0.007 0.000 1.332 54 H CB -0.389 29.403 29.762 0.050 0.000 1.386 54 H HN 0.288 nan 8.280 nan 0.000 0.516 55 V N 0.365 120.359 119.914 0.133 0.000 2.307 55 V HA -0.221 3.907 4.120 0.012 0.000 0.245 55 V C 2.741 178.925 176.094 0.149 0.000 1.045 55 V CA 1.893 64.263 62.300 0.116 0.000 1.024 55 V CB -0.627 31.238 31.823 0.071 0.000 0.651 55 V HN 0.397 nan 8.190 nan 0.000 0.449 56 S N -0.388 115.370 115.700 0.097 0.000 2.368 56 S HA -0.167 4.310 4.470 0.012 0.000 0.225 56 S C 2.003 176.734 174.600 0.218 0.000 1.030 56 S CA 1.850 60.155 58.200 0.176 0.000 0.999 56 S CB -0.212 63.050 63.200 0.103 0.000 0.844 56 S HN 0.312 nan 8.310 nan 0.000 0.459 57 V N 2.065 122.008 119.914 0.047 0.000 2.407 57 V HA -0.144 3.983 4.120 0.012 0.000 0.248 57 V C 2.421 178.639 176.094 0.207 0.000 1.055 57 V CA 1.805 64.162 62.300 0.094 0.000 1.049 57 V CB -0.676 31.144 31.823 -0.006 0.000 0.662 57 V HN 0.481 nan 8.190 nan 0.000 0.455 58 L N -1.601 119.741 121.223 0.198 0.000 2.012 58 L HA -0.235 4.112 4.340 0.012 0.000 0.210 58 L C 2.335 179.396 176.870 0.319 0.000 1.073 58 L CA 2.366 57.275 54.840 0.115 0.000 0.748 58 L CB -0.582 41.556 42.059 0.131 0.000 0.891 58 L HN 0.543 nan 8.230 nan 0.000 0.431 59 W N 0.958 122.453 121.300 0.324 0.000 2.355 59 W HA -0.241 4.426 4.660 0.012 0.000 0.309 59 W C 2.963 179.724 176.519 0.404 0.000 1.206 59 W CA 1.921 59.554 57.345 0.480 0.000 1.284 59 W CB -0.344 29.305 29.460 0.316 0.000 1.145 59 W HN 0.267 nan 8.180 nan 0.000 0.502 60 S N -1.024 114.806 115.700 0.217 0.000 2.388 60 S HA -0.100 4.377 4.470 0.012 0.000 0.223 60 S C 1.336 175.944 174.600 0.012 0.000 1.034 60 S CA 1.476 59.662 58.200 -0.024 0.000 0.963 60 S CB -0.465 62.757 63.200 0.036 0.000 0.827 60 S HN 0.166 nan 8.310 nan 0.000 0.481 61 D N -0.657 119.781 120.400 0.064 0.000 2.379 61 D HA 0.198 4.845 4.640 0.012 0.000 0.218 61 D C 1.427 177.642 176.300 -0.142 0.000 1.006 61 D CA 0.518 54.566 54.000 0.081 0.000 0.893 61 D CB -0.233 40.761 40.800 0.323 0.000 1.019 61 D HN 0.497 nan 8.370 nan 0.000 0.503 62 Y N 0.434 120.354 120.300 -0.634 0.000 2.239 62 Y HA 0.216 4.774 4.550 0.014 0.000 0.293 62 Y C 0.165 175.733 175.900 -0.553 0.000 1.126 62 Y CA 0.123 57.604 58.100 -1.033 0.000 1.128 62 Y CB -0.215 37.238 38.460 -1.678 0.000 1.066 62 Y HN -0.278 nan 8.280 nan 0.000 0.516 63 F N 3.153 122.854 119.950 -0.415 0.000 2.572 63 F HA 0.194 4.727 4.527 0.011 0.000 0.370 63 F C 0.420 175.976 175.800 -0.407 0.000 1.103 63 F CA 0.352 58.065 58.000 -0.479 0.000 1.286 63 F CB 0.385 39.127 39.000 -0.429 0.000 1.105 63 F HN -0.076 nan 8.300 nan 0.000 0.583 64 K N 3.542 123.822 120.400 -0.200 0.000 2.433 64 K HA 0.301 4.629 4.320 0.012 0.000 0.252 64 K C -2.033 174.408 176.600 -0.264 0.000 1.015 64 K CA -1.768 54.382 56.287 -0.229 0.000 0.860 64 K CB 1.666 33.972 32.500 -0.322 0.000 1.359 64 K HN 0.089 nan 8.250 nan 0.000 0.452 65 P HA -0.182 nan 4.420 nan 0.000 0.218 65 P C -1.618 175.643 177.300 -0.065 0.000 1.154 65 P CA 1.819 64.969 63.100 0.084 0.000 0.872 65 P CB -0.674 31.051 31.700 0.043 0.000 0.790 66 P HA -0.146 nan 4.420 nan 0.000 0.221 66 P C 1.070 178.255 177.300 -0.191 0.000 1.150 66 P CA 1.605 64.571 63.100 -0.224 0.000 0.800 66 P CB -0.541 30.977 31.700 -0.304 0.000 0.787 67 H N -1.540 117.433 119.070 -0.162 0.000 2.363 67 H HA 0.045 4.609 4.556 0.013 0.000 0.301 67 H C 1.795 177.039 175.328 -0.140 0.000 1.074 67 H CA 0.800 56.765 56.048 -0.138 0.000 1.354 67 H CB -0.687 28.913 29.762 -0.270 0.000 1.397 67 H HN 0.101 nan 8.280 nan 0.000 0.516 68 F N 0.972 120.967 119.950 0.074 0.000 2.293 68 F HA -0.099 4.434 4.527 0.011 0.000 0.300 68 F C 2.431 178.210 175.800 -0.034 0.000 1.086 68 F CA 0.608 58.565 58.000 -0.072 0.000 1.375 68 F CB 0.106 39.003 39.000 -0.172 0.000 1.045 68 F HN 0.214 nan 8.300 nan 0.000 0.516 69 E N 0.701 120.977 120.200 0.125 0.000 2.047 69 E HA -0.227 4.131 4.350 0.012 0.000 0.191 69 E C 2.136 178.729 176.600 -0.011 0.000 0.987 69 E CA 0.974 57.404 56.400 0.050 0.000 0.799 69 E CB -0.053 29.653 29.700 0.009 0.000 0.752 69 E HN 0.310 nan 8.360 nan 0.000 0.449 70 K N -0.341 120.026 120.400 -0.054 0.000 2.167 70 K HA -0.086 4.242 4.320 0.012 0.000 0.203 70 K C -0.098 176.231 176.600 -0.452 0.000 1.052 70 K CA 0.757 56.891 56.287 -0.255 0.000 0.956 70 K CB 0.207 32.522 32.500 -0.309 0.000 0.735 70 K HN 0.023 nan 8.250 nan 0.000 0.451 71 Y N 0.706 121.004 120.300 -0.004 0.000 2.919 71 Y HA 0.272 4.830 4.550 0.014 0.000 0.341 71 Y C -2.002 173.898 175.900 0.000 0.000 1.045 71 Y CA -2.498 55.593 58.100 -0.015 0.000 1.218 71 Y CB 1.432 39.854 38.460 -0.064 0.000 1.137 71 Y HN 0.099 nan 8.280 nan 0.000 0.577 72 P HA -0.171 nan 4.420 nan 0.000 0.226 72 P C 0.990 178.339 177.300 0.083 0.000 1.153 72 P CA 1.237 64.384 63.100 0.079 0.000 0.777 72 P CB 0.460 32.191 31.700 0.052 0.000 0.794 73 E N 0.007 120.263 120.200 0.093 0.000 2.489 73 E HA -0.044 4.314 4.350 0.012 0.000 0.193 73 E C 1.635 178.276 176.600 0.067 0.000 1.057 73 E CA 0.034 56.482 56.400 0.080 0.000 0.866 73 E CB -0.762 28.987 29.700 0.081 0.000 0.916 73 E HN 0.166 nan 8.360 nan 0.000 0.500 74 L N 1.490 122.753 121.223 0.067 0.000 2.044 74 L HA -0.100 4.247 4.340 0.012 0.000 0.205 74 L C 2.212 179.129 176.870 0.077 0.000 1.075 74 L CA 1.694 56.547 54.840 0.021 0.000 0.747 74 L CB -0.714 41.315 42.059 -0.050 0.000 0.903 74 L HN 0.064 nan 8.230 nan 0.000 0.435 75 H N -0.588 118.592 119.070 0.183 0.000 2.292 75 H HA -0.258 4.305 4.556 0.012 0.000 0.292 75 H C 2.213 177.449 175.328 -0.155 0.000 1.100 75 H CA 2.136 58.219 56.048 0.058 0.000 1.238 75 H CB -0.455 29.341 29.762 0.056 0.000 1.355 75 H HN 0.404 nan 8.280 nan 0.000 0.484 76 Q N 0.621 120.449 119.800 0.048 0.000 2.119 76 Q HA -0.074 4.274 4.340 0.012 0.000 0.201 76 Q C 2.398 178.328 176.000 -0.117 0.000 0.972 76 Q CA 0.851 56.622 55.803 -0.052 0.000 0.847 76 Q CB -0.462 28.270 28.738 -0.010 0.000 0.903 76 Q HN 0.359 nan 8.270 nan 0.000 0.433 77 L N -0.764 120.415 121.223 -0.074 0.000 2.046 77 L HA -0.095 4.252 4.340 0.012 0.000 0.208 77 L C 1.979 178.737 176.870 -0.187 0.000 1.077 77 L CA 1.579 56.366 54.840 -0.088 0.000 0.747 77 L CB -0.773 41.283 42.059 -0.005 0.000 0.896 77 L HN 0.121 nan 8.230 nan 0.000 0.432 78 V N 0.490 120.279 119.914 -0.208 0.000 2.343 78 V HA -0.297 3.831 4.120 0.012 0.000 0.247 78 V C 2.578 178.444 176.094 -0.380 0.000 1.051 78 V CA 2.069 64.193 62.300 -0.293 0.000 1.036 78 V CB -1.005 30.547 31.823 -0.451 0.000 0.654 78 V HN 0.643 nan 8.190 nan 0.000 0.451 79 N N 0.140 118.588 118.700 -0.419 0.000 2.120 79 N HA -0.199 4.549 4.740 0.012 0.000 0.188 79 N C 1.508 176.826 175.510 -0.320 0.000 1.024 79 N CA 1.763 54.591 53.050 -0.369 0.000 0.852 79 N CB -0.088 38.212 38.487 -0.312 0.000 1.003 79 N HN 0.449 nan 8.380 nan 0.000 0.424 80 D N -0.297 119.881 120.400 -0.370 0.000 2.178 80 D HA -0.078 4.569 4.640 0.012 0.000 0.201 80 D C 1.670 177.544 176.300 -0.710 0.000 0.980 80 D CA 1.028 54.703 54.000 -0.541 0.000 0.842 80 D CB -0.508 39.870 40.800 -0.703 0.000 0.948 80 D HN 0.292 nan 8.370 nan 0.000 0.472 81 T N 0.902 115.114 114.554 -0.570 0.000 2.777 81 T HA -0.037 4.320 4.350 0.012 0.000 0.266 81 T C 2.210 176.802 174.700 -0.179 0.000 1.040 81 T CA 0.507 62.407 62.100 -0.332 0.000 1.141 81 T CB -0.192 68.602 68.868 -0.124 0.000 0.868 81 T HN 0.130 nan 8.240 nan 0.000 0.444 82 L N 0.383 121.496 121.223 -0.184 0.000 2.046 82 L HA -0.083 4.265 4.340 0.012 0.000 0.208 82 L C 2.640 179.446 176.870 -0.108 0.000 1.077 82 L CA 1.403 56.169 54.840 -0.123 0.000 0.747 82 L CB -0.458 41.516 42.059 -0.141 0.000 0.896 82 L HN 0.206 nan 8.230 nan 0.000 0.432 83 K N 0.013 120.325 120.400 -0.147 0.000 2.097 83 K HA -0.079 4.249 4.320 0.012 0.000 0.205 83 K C 2.246 178.804 176.600 -0.071 0.000 1.050 83 K CA 1.143 57.366 56.287 -0.107 0.000 0.938 83 K CB -0.182 32.244 32.500 -0.123 0.000 0.718 83 K HN 0.262 nan 8.250 nan 0.000 0.442 84 A N 1.313 124.081 122.820 -0.086 0.000 1.933 84 A HA -0.122 4.205 4.320 0.012 0.000 0.218 84 A C 2.072 179.673 177.584 0.029 0.000 1.175 84 A CA 1.188 53.237 52.037 0.021 0.000 0.628 84 A CB -0.560 18.531 19.000 0.151 0.000 0.814 84 A HN 0.145 nan 8.150 nan 0.000 0.444 85 L N -0.437 120.791 121.223 0.008 0.000 2.046 85 L HA -0.165 4.182 4.340 0.012 0.000 0.208 85 L C 2.839 179.711 176.870 0.002 0.000 1.077 85 L CA 1.453 56.301 54.840 0.014 0.000 0.747 85 L CB -0.464 41.602 42.059 0.012 0.000 0.896 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 S N -0.024 115.668 115.700 -0.013 0.000 2.383 86 S HA -0.204 4.273 4.470 0.012 0.000 0.229 86 S C 2.178 176.774 174.600 -0.007 0.000 1.030 86 S CA 1.283 59.474 58.200 -0.014 0.000 1.002 86 S CB -0.334 62.851 63.200 -0.025 0.000 0.829 86 S HN 0.515 nan 8.310 nan 0.000 0.467 87 A N 1.537 124.357 122.820 -0.001 0.000 1.930 87 A HA 0.213 4.540 4.320 0.012 0.000 0.217 87 A C 2.373 179.964 177.584 0.011 0.000 1.175 87 A CA 1.510 53.550 52.037 0.006 0.000 0.627 87 A CB -1.085 17.924 19.000 0.015 0.000 0.815 87 A HN 0.500 nan 8.150 nan 0.000 0.443 88 A N 0.080 122.910 122.820 0.017 0.000 1.892 88 A HA -0.239 4.089 4.320 0.012 0.000 0.218 88 A C 2.106 179.692 177.584 0.004 0.000 1.188 88 A CA 2.040 54.086 52.037 0.015 0.000 0.631 88 A CB -0.530 18.484 19.000 0.023 0.000 0.822 88 A HN 0.539 nan 8.150 nan 0.000 0.447 89 K N -1.240 119.160 120.400 -0.000 0.000 2.074 89 K HA -0.143 4.184 4.320 0.012 0.000 0.209 89 K C 1.769 178.363 176.600 -0.010 0.000 1.048 89 K CA 1.234 57.517 56.287 -0.008 0.000 0.926 89 K CB -0.394 32.100 32.500 -0.010 0.000 0.713 89 K HN 0.496 nan 8.250 nan 0.000 0.444 90 G N -0.134 108.662 108.800 -0.007 0.000 3.088 90 G HA2 -0.020 3.947 3.960 0.012 0.000 0.212 90 G HA3 -0.020 3.947 3.960 0.012 0.000 0.212 90 G C -0.042 174.855 174.900 -0.005 0.000 1.173 90 G CA -0.105 44.990 45.100 -0.007 0.000 0.779 90 G HN 0.142 nan 8.290 nan 0.000 0.540 91 S N -1.050 114.648 115.700 -0.003 0.000 2.549 91 S HA 0.461 4.938 4.470 0.012 0.000 0.280 91 S C 0.535 175.134 174.600 -0.001 0.000 1.109 91 S CA -0.761 57.439 58.200 0.000 0.000 0.905 91 S CB 1.558 64.762 63.200 0.006 0.000 1.081 91 S HN 0.132 nan 8.310 nan 0.000 0.477 92 K N 1.158 121.559 120.400 0.001 0.000 2.393 92 K HA 0.123 4.450 4.320 0.012 0.000 0.193 92 K C -0.319 176.287 176.600 0.010 0.000 1.026 92 K CA -0.052 56.237 56.287 0.003 0.000 1.064 92 K CB 0.085 32.588 32.500 0.005 0.000 0.833 92 K HN 0.500 nan 8.250 nan 0.000 0.521 93 D N 1.800 122.206 120.400 0.011 0.000 2.325 93 D HA 0.057 4.704 4.640 0.012 0.000 0.251 93 D C -1.907 174.401 176.300 0.014 0.000 1.196 93 D CA -2.512 51.496 54.000 0.013 0.000 0.866 93 D CB 1.538 42.345 40.800 0.012 0.000 1.101 93 D HN -0.159 nan 8.370 nan 0.000 0.476 94 P HA -0.082 nan 4.420 nan 0.000 0.221 94 P C 0.915 178.224 177.300 0.014 0.000 1.145 94 P CA 0.894 64.004 63.100 0.016 0.000 0.795 94 P CB 0.131 31.841 31.700 0.017 0.000 0.775 95 A N -0.025 122.802 122.820 0.012 0.000 1.972 95 A HA -0.191 4.137 4.320 0.012 0.000 0.219 95 A C 2.274 179.866 177.584 0.014 0.000 1.169 95 A CA 2.426 54.468 52.037 0.009 0.000 0.635 95 A CB -1.884 17.121 19.000 0.008 0.000 0.810 95 A HN 0.367 nan 8.150 nan 0.000 0.446 96 T N -2.840 111.726 114.554 0.019 0.000 2.812 96 T HA 0.050 4.408 4.350 0.012 0.000 0.264 96 T C 1.967 176.688 174.700 0.035 0.000 1.042 96 T CA 1.578 63.696 62.100 0.029 0.000 1.140 96 T CB -1.013 67.870 68.868 0.025 0.000 0.870 96 T HN 0.389 nan 8.240 nan 0.000 0.445 97 G N 1.181 109.997 108.800 0.027 0.000 2.446 97 G HA2 -0.291 3.676 3.960 0.012 0.000 0.217 97 G HA3 -0.291 3.676 3.960 0.012 0.000 0.217 97 G C 1.648 176.567 174.900 0.031 0.000 1.168 97 G CA 1.204 46.322 45.100 0.030 0.000 0.771 97 G HN 0.568 nan 8.290 nan 0.000 0.551 98 Q N 0.479 120.291 119.800 0.019 0.000 2.061 98 Q HA -0.125 4.222 4.340 0.012 0.000 0.204 98 Q C 2.424 178.423 176.000 -0.002 0.000 0.984 98 Q CA 2.083 57.891 55.803 0.008 0.000 0.846 98 Q CB -0.343 28.395 28.738 -0.000 0.000 0.902 98 Q HN 0.375 nan 8.270 nan 0.000 0.421 99 K N -0.111 120.291 120.400 0.003 0.000 2.063 99 K HA -0.086 4.241 4.320 0.012 0.000 0.208 99 K C 1.769 178.409 176.600 0.067 0.000 1.048 99 K CA 1.659 57.939 56.287 -0.012 0.000 0.928 99 K CB -0.840 31.680 32.500 0.034 0.000 0.713 99 K HN 0.289 nan 8.250 nan 0.000 0.442 100 A N 0.366 123.258 122.820 0.121 0.000 1.902 100 A HA -0.094 4.234 4.320 0.012 0.000 0.217 100 A C 2.247 179.910 177.584 0.132 0.000 1.181 100 A CA 1.583 53.721 52.037 0.169 0.000 0.623 100 A CB -0.657 18.403 19.000 0.100 0.000 0.818 100 A HN 0.316 nan 8.150 nan 0.000 0.443 101 L N -0.456 120.808 121.223 0.069 0.000 2.083 101 L HA -0.187 4.160 4.340 0.012 0.000 0.209 101 L C 1.986 178.874 176.870 0.030 0.000 1.083 101 L CA 1.315 56.184 54.840 0.048 0.000 0.752 101 L CB -0.538 41.538 42.059 0.029 0.000 0.899 101 L HN 0.312 nan 8.230 nan 0.000 0.433 102 D N -0.858 119.528 120.400 -0.024 0.000 2.117 102 D HA -0.182 4.466 4.640 0.012 0.000 0.198 102 D C 2.101 178.345 176.300 -0.092 0.000 0.982 102 D CA 1.346 55.289 54.000 -0.096 0.000 0.828 102 D CB -0.274 40.401 40.800 -0.207 0.000 0.967 102 D HN 0.308 nan 8.370 nan 0.000 0.464 103 Y N 1.021 121.327 120.300 0.011 0.000 2.128 103 Y HA -0.157 4.401 4.550 0.012 0.000 0.284 103 Y C 2.547 178.456 175.900 0.014 0.000 1.154 103 Y CA 0.617 58.722 58.100 0.007 0.000 1.149 103 Y CB -0.251 38.207 38.460 -0.002 0.000 0.976 103 Y HN -0.077 nan 8.280 nan 0.000 0.505 104 I N -0.379 120.300 120.570 0.182 0.000 2.264 104 I HA -0.372 3.805 4.170 0.012 0.000 0.248 104 I C 2.581 178.752 176.117 0.091 0.000 1.111 104 I CA 1.118 62.486 61.300 0.114 0.000 1.382 104 I CB -0.564 37.487 38.000 0.085 0.000 1.060 104 I HN 0.230 nan 8.210 nan 0.000 0.418 105 A N 0.155 123.021 122.820 0.077 0.000 1.978 105 A HA -0.259 4.068 4.320 0.012 0.000 0.220 105 A C 2.241 179.873 177.584 0.080 0.000 1.170 105 A CA 1.583 53.662 52.037 0.070 0.000 0.636 105 A CB -0.514 18.512 19.000 0.042 0.000 0.810 105 A HN 0.516 nan 8.150 nan 0.000 0.448 106 Q N -0.622 119.226 119.800 0.079 0.000 2.123 106 Q HA -0.028 4.319 4.340 0.012 0.000 0.199 106 Q C 1.999 178.044 176.000 0.075 0.000 0.966 106 Q CA 1.295 57.145 55.803 0.078 0.000 0.845 106 Q CB -0.282 28.511 28.738 0.093 0.000 0.907 106 Q HN 0.740 nan 8.270 nan 0.000 0.439 107 I N 1.263 121.887 120.570 0.091 0.000 2.226 107 I HA -0.275 3.903 4.170 0.012 0.000 0.245 107 I C 2.303 178.502 176.117 0.136 0.000 1.100 107 I CA 1.171 62.531 61.300 0.100 0.000 1.374 107 I CB -0.345 37.728 38.000 0.122 0.000 1.057 107 I HN 0.291 nan 8.210 nan 0.000 0.413 108 D N 1.263 121.735 120.400 0.120 0.000 2.117 108 D HA -0.237 4.410 4.640 0.012 0.000 0.198 108 D C 2.142 178.607 176.300 0.274 0.000 0.982 108 D CA 1.281 55.377 54.000 0.160 0.000 0.828 108 D CB 0.186 41.093 40.800 0.179 0.000 0.967 108 D HN 0.252 nan 8.370 nan 0.000 0.464 109 K N 0.448 120.972 120.400 0.207 0.000 2.026 109 K HA -0.118 4.210 4.320 0.012 0.000 0.208 109 K C 2.455 179.140 176.600 0.142 0.000 1.048 109 K CA 0.962 57.367 56.287 0.197 0.000 0.929 109 K CB -0.110 32.468 32.500 0.130 0.000 0.713 109 K HN 0.142 nan 8.250 nan 0.000 0.439 110 I N 0.360 120.949 120.570 0.031 0.000 2.179 110 I HA -0.258 3.919 4.170 0.012 0.000 0.242 110 I C 2.187 178.278 176.117 -0.044 0.000 1.088 110 I CA 1.176 62.360 61.300 -0.194 0.000 1.357 110 I CB -0.382 37.326 38.000 -0.487 0.000 1.051 110 I HN 0.186 nan 8.210 nan 0.000 0.409 111 F N 1.146 121.081 119.950 -0.026 0.000 2.043 111 F HA -0.310 4.225 4.527 0.014 0.000 0.297 111 F C 2.166 177.786 175.800 -0.300 0.000 1.118 111 F CA 1.955 59.824 58.000 -0.218 0.000 1.202 111 F CB -0.662 38.026 39.000 -0.521 0.000 0.965 111 F HN 0.009 nan 8.300 nan 0.000 0.482 112 W N 0.669 122.007 121.300 0.063 0.000 2.374 112 W HA -0.098 4.568 4.660 0.009 0.000 0.288 112 W C 2.443 178.924 176.519 -0.064 0.000 1.218 112 W CA 1.162 58.484 57.345 -0.039 0.000 1.245 112 W CB -0.501 29.007 29.460 0.080 0.000 1.126 112 W HN 0.091 nan 8.180 nan 0.000 0.545 113 E N -0.403 119.895 120.200 0.164 0.000 2.110 113 E HA -0.214 4.143 4.350 0.012 0.000 0.193 113 E C 2.211 178.871 176.600 0.100 0.000 0.988 113 E CA 2.043 58.532 56.400 0.148 0.000 0.804 113 E CB -0.377 29.445 29.700 0.203 0.000 0.745 113 E HN 0.283 nan 8.360 nan 0.000 0.458 114 T N -0.847 113.708 114.554 0.002 0.000 3.035 114 T HA -0.009 4.348 4.350 0.012 0.000 0.268 114 T C 1.624 176.281 174.700 -0.072 0.000 1.109 114 T CA 0.498 62.588 62.100 -0.017 0.000 1.119 114 T CB 0.108 68.840 68.868 -0.227 0.000 0.900 114 T HN -0.103 nan 8.240 nan 0.000 0.503 115 K N 1.038 121.333 120.400 -0.176 0.000 2.365 115 K HA 0.171 4.499 4.320 0.012 0.000 0.197 115 K C 0.985 177.607 176.600 0.036 0.000 1.042 115 K CA 0.177 56.386 56.287 -0.130 0.000 0.987 115 K CB 0.009 32.360 32.500 -0.247 0.000 0.779 115 K HN 0.466 nan 8.250 nan 0.000 0.484 116 K N 1.622 122.065 120.400 0.071 0.000 2.383 116 K HA 0.195 4.522 4.320 0.012 0.000 0.286 116 K C -0.123 176.514 176.600 0.061 0.000 1.051 116 K CA 0.231 56.566 56.287 0.079 0.000 0.974 116 K CB 0.398 32.951 32.500 0.088 0.000 0.968 116 K HN 0.156 nan 8.250 nan 0.000 0.475 117 A N 0.000 122.851 122.820 0.051 0.000 2.254 117 A HA 0.000 4.327 4.320 0.012 0.000 0.244 117 A CA 0.000 52.061 52.037 0.040 0.000 0.836 117 A CB 0.000 19.020 19.000 0.034 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486