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 3mfn_1_D DATA FIRST_RESID 7 DATA SEQUENCE LSAQEAVIEA KRYLNNAKDI LRDKGGKEDG FYQDSKYVKX AGHTAYSGVL DATA SEQUENCE FALDHYFGXX XXXXKDVDWY KSNLAQQDKK ILNTFVSVYE QLHLVXAYDG DATA SEQUENCE VGDAEVVKLG FQRAEIIIDW VERRLA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.992 176.870 0.204 0.000 1.165 7 L CA 0.000 54.945 54.840 0.175 0.000 0.813 7 L CB 0.000 42.204 42.059 0.242 0.000 0.961 8 S N 0.808 116.585 115.700 0.129 0.000 2.671 8 S HA 0.906 5.375 4.470 -0.001 0.000 0.299 8 S C 0.963 175.613 174.600 0.083 0.000 1.116 8 S CA -0.006 58.249 58.200 0.092 0.000 0.912 8 S CB 1.780 65.003 63.200 0.039 0.000 1.130 8 S HN 1.081 nan 8.310 nan 0.000 0.501 9 A N 0.971 123.818 122.820 0.044 0.000 1.869 9 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 9 A C 2.197 179.773 177.584 -0.014 0.000 1.203 9 A CA 2.182 54.222 52.037 0.006 0.000 0.638 9 A CB -1.470 17.497 19.000 -0.056 0.000 0.831 9 A HN 0.918 nan 8.150 nan 0.000 0.450 10 Q N -0.801 118.985 119.800 -0.024 0.000 2.079 10 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 10 Q C 2.020 177.999 176.000 -0.036 0.000 0.974 10 Q CA 1.632 57.415 55.803 -0.033 0.000 0.840 10 Q CB -0.122 28.597 28.738 -0.032 0.000 0.898 10 Q HN 0.806 nan 8.270 nan 0.000 0.430 11 E N 0.268 120.451 120.200 -0.029 0.000 2.058 11 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 11 E C 1.926 178.468 176.600 -0.097 0.000 0.997 11 E CA 1.142 57.514 56.400 -0.047 0.000 0.801 11 E CB -0.189 29.498 29.700 -0.021 0.000 0.746 11 E HN 0.444 nan 8.360 nan 0.000 0.450 12 A N 0.795 123.552 122.820 -0.106 0.000 1.917 12 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 12 A C 2.499 180.018 177.584 -0.109 0.000 1.182 12 A CA 1.566 53.496 52.037 -0.178 0.000 0.633 12 A CB -0.798 18.096 19.000 -0.178 0.000 0.819 12 A HN 0.161 nan 8.150 nan 0.000 0.448 13 V N 0.400 120.282 119.914 -0.054 0.000 2.358 13 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 13 V C 2.436 178.500 176.094 -0.050 0.000 1.047 13 V CA 1.644 63.927 62.300 -0.029 0.000 1.035 13 V CB -0.509 31.303 31.823 -0.018 0.000 0.658 13 V HN 0.544 nan 8.190 nan 0.000 0.452 14 I N -0.001 120.530 120.570 -0.065 0.000 2.151 14 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 14 I C 2.609 178.665 176.117 -0.102 0.000 1.080 14 I CA 1.991 63.250 61.300 -0.069 0.000 1.339 14 I CB -0.669 37.290 38.000 -0.068 0.000 1.039 14 I HN 0.393 nan 8.210 nan 0.000 0.409 15 E N 1.198 121.294 120.200 -0.174 0.000 2.031 15 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 15 E C 2.197 178.718 176.600 -0.132 0.000 0.994 15 E CA 1.815 58.059 56.400 -0.259 0.000 0.800 15 E CB -0.261 29.102 29.700 -0.562 0.000 0.752 15 E HN 0.413 nan 8.360 nan 0.000 0.447 16 A N 0.706 123.438 122.820 -0.147 0.000 1.908 16 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 16 A C 2.044 179.655 177.584 0.044 0.000 1.181 16 A CA 2.069 54.095 52.037 -0.018 0.000 0.627 16 A CB -0.500 18.501 19.000 0.002 0.000 0.818 16 A HN 0.207 nan 8.150 nan 0.000 0.445 17 K N -1.075 119.327 120.400 0.004 0.000 2.148 17 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 17 K C 2.301 178.903 176.600 0.002 0.000 1.050 17 K CA 1.233 57.524 56.287 0.006 0.000 0.942 17 K CB -0.120 32.378 32.500 -0.004 0.000 0.724 17 K HN 0.387 nan 8.250 nan 0.000 0.446 18 R N -0.076 120.409 120.500 -0.025 0.000 2.081 18 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 18 R C 1.941 178.195 176.300 -0.077 0.000 1.131 18 R CA 1.571 57.626 56.100 -0.076 0.000 0.960 18 R CB -0.259 29.949 30.300 -0.152 0.000 0.856 18 R HN 0.212 nan 8.270 nan 0.000 0.436 19 Y N -0.096 120.147 120.300 -0.096 0.000 2.081 19 Y HA -0.297 4.253 4.550 -0.001 0.000 0.280 19 Y C 2.074 177.934 175.900 -0.067 0.000 1.163 19 Y CA 1.310 59.367 58.100 -0.071 0.000 1.135 19 Y CB -0.359 38.053 38.460 -0.081 0.000 0.970 19 Y HN 0.092 nan 8.280 nan 0.000 0.498 20 L N 0.539 121.805 121.223 0.071 0.000 2.012 20 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 20 L C 1.893 178.774 176.870 0.018 0.000 1.073 20 L CA 1.729 56.542 54.840 -0.046 0.000 0.748 20 L CB -1.176 40.845 42.059 -0.064 0.000 0.891 20 L HN 0.249 nan 8.230 nan 0.000 0.431 21 N N -0.249 118.470 118.700 0.031 0.000 2.166 21 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 21 N C 1.558 177.096 175.510 0.047 0.000 1.019 21 N CA 1.099 54.176 53.050 0.046 0.000 0.856 21 N CB -0.409 38.089 38.487 0.018 0.000 0.993 21 N HN 0.378 nan 8.380 nan 0.000 0.426 22 N N 1.271 119.980 118.700 0.015 0.000 2.166 22 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 22 N C 1.655 177.206 175.510 0.069 0.000 1.019 22 N CA 1.109 54.167 53.050 0.013 0.000 0.856 22 N CB -0.435 38.027 38.487 -0.042 0.000 0.993 22 N HN 0.231 nan 8.380 nan 0.000 0.426 23 A N 1.516 124.403 122.820 0.112 0.000 1.902 23 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 23 A C 2.111 179.853 177.584 0.263 0.000 1.181 23 A CA 1.420 53.576 52.037 0.199 0.000 0.623 23 A CB -0.375 18.744 19.000 0.197 0.000 0.818 23 A HN 0.270 nan 8.150 nan 0.000 0.443 24 K N -0.450 120.138 120.400 0.313 0.000 2.063 24 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 24 K C 1.603 178.247 176.600 0.073 0.000 1.048 24 K CA 1.449 57.863 56.287 0.213 0.000 0.928 24 K CB -0.313 32.315 32.500 0.213 0.000 0.713 24 K HN 0.378 nan 8.250 nan 0.000 0.442 25 D N 1.117 121.555 120.400 0.063 0.000 2.104 25 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 25 D C 1.909 178.205 176.300 -0.008 0.000 0.994 25 D CA 1.048 55.060 54.000 0.020 0.000 0.830 25 D CB -0.250 40.557 40.800 0.012 0.000 0.959 25 D HN 0.143 nan 8.370 nan 0.000 0.452 26 I N 0.514 121.087 120.570 0.005 0.000 2.151 26 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 26 I C 2.482 178.553 176.117 -0.077 0.000 1.080 26 I CA 0.769 62.055 61.300 -0.024 0.000 1.339 26 I CB -0.152 37.883 38.000 0.058 0.000 1.039 26 I HN 0.018 nan 8.210 nan 0.000 0.409 27 L N -0.011 121.148 121.223 -0.107 0.000 1.976 27 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 27 L C 2.820 179.639 176.870 -0.085 0.000 1.071 27 L CA 1.459 56.133 54.840 -0.277 0.000 0.746 27 L CB -0.616 41.105 42.059 -0.564 0.000 0.890 27 L HN 0.217 nan 8.230 nan 0.000 0.432 28 R N 0.016 120.509 120.500 -0.013 0.000 2.105 28 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 28 R C 1.774 178.081 176.300 0.012 0.000 1.135 28 R CA 1.984 58.113 56.100 0.048 0.000 0.967 28 R CB -0.128 30.192 30.300 0.032 0.000 0.861 28 R HN 0.407 nan 8.270 nan 0.000 0.442 29 D N -0.225 120.153 120.400 -0.037 0.000 2.162 29 D HA -0.051 4.588 4.640 -0.001 0.000 0.205 29 D C 1.091 177.322 176.300 -0.115 0.000 0.964 29 D CA 1.256 55.215 54.000 -0.068 0.000 0.847 29 D CB 0.219 40.969 40.800 -0.084 0.000 0.988 29 D HN 0.216 nan 8.370 nan 0.000 0.480 30 K N -0.525 119.761 120.400 -0.190 0.000 2.477 30 K HA 0.211 4.531 4.320 -0.001 0.000 0.208 30 K C 1.622 178.149 176.600 -0.122 0.000 1.117 30 K CA -0.020 56.075 56.287 -0.321 0.000 1.039 30 K CB 1.478 33.428 32.500 -0.916 0.000 0.937 30 K HN -0.052 nan 8.250 nan 0.000 0.570 31 G N 1.039 109.835 108.800 -0.007 0.000 2.448 31 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.219 31 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.219 31 G C 0.949 176.009 174.900 0.266 0.000 1.127 31 G CA 0.675 45.853 45.100 0.130 0.000 0.766 31 G HN 0.372 nan 8.290 nan 0.000 0.552 32 G N -0.104 108.809 108.800 0.189 0.000 2.298 32 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.287 32 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.287 32 G C 0.188 175.176 174.900 0.146 0.000 1.075 32 G CA 0.394 45.579 45.100 0.142 0.000 0.960 32 G HN 0.640 nan 8.290 nan 0.000 0.502 33 K N 0.627 121.112 120.400 0.142 0.000 2.419 33 K HA 0.203 4.522 4.320 -0.001 0.000 0.282 33 K C 0.217 176.790 176.600 -0.045 0.000 1.056 33 K CA 0.570 56.813 56.287 -0.073 0.000 1.035 33 K CB 0.125 32.474 32.500 -0.252 0.000 0.921 33 K HN 0.600 nan 8.250 nan 0.000 0.472 34 E N 3.544 123.728 120.200 -0.026 0.000 2.256 34 E HA 0.094 4.444 4.350 -0.001 0.000 0.268 34 E C -1.006 175.614 176.600 0.034 0.000 0.877 34 E CA -0.815 55.587 56.400 0.003 0.000 0.757 34 E CB 1.380 31.098 29.700 0.029 0.000 1.183 34 E HN 0.523 nan 8.360 nan 0.000 0.418 35 D N 1.679 122.090 120.400 0.019 0.000 2.751 35 D HA -0.204 4.436 4.640 -0.001 0.000 0.233 35 D C 0.864 177.222 176.300 0.097 0.000 1.149 35 D CA 1.915 55.952 54.000 0.062 0.000 0.682 35 D CB -1.238 39.623 40.800 0.101 0.000 1.068 35 D HN 1.011 nan 8.370 nan 0.000 0.429 36 G N -1.757 106.983 108.800 -0.100 0.000 2.176 36 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.253 36 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.253 36 G C 0.148 174.598 174.900 -0.751 0.000 0.979 36 G CA 0.188 45.065 45.100 -0.371 0.000 0.641 36 G HN 0.435 nan 8.290 nan 0.000 0.530 37 F N -0.524 119.302 119.950 -0.208 0.000 2.540 37 F HA 0.639 5.166 4.527 -0.001 0.000 0.317 37 F C 0.023 175.691 175.800 -0.219 0.000 1.104 37 F CA -1.560 56.330 58.000 -0.184 0.000 0.913 37 F CB 1.275 40.234 39.000 -0.067 0.000 1.170 37 F HN -0.023 nan 8.300 nan 0.000 0.450 38 Y N 3.160 123.538 120.300 0.130 0.000 2.531 38 Y HA 0.090 4.640 4.550 -0.001 0.000 0.347 38 Y C 1.381 177.350 175.900 0.115 0.000 1.024 38 Y CA -0.215 57.938 58.100 0.089 0.000 1.306 38 Y CB 0.435 38.925 38.460 0.050 0.000 1.149 38 Y HN 0.540 nan 8.280 nan 0.000 0.527 39 Q N 0.859 120.791 119.800 0.220 0.000 2.311 39 Q HA -0.090 4.250 4.340 -0.001 0.000 0.203 39 Q C 0.046 176.124 176.000 0.130 0.000 0.954 39 Q CA 0.731 56.620 55.803 0.143 0.000 0.885 39 Q CB 0.154 28.949 28.738 0.095 0.000 0.963 39 Q HN 0.646 nan 8.270 nan 0.000 0.471 40 D N 1.013 121.515 120.400 0.170 0.000 2.468 40 D HA 0.036 4.675 4.640 -0.001 0.000 0.218 40 D C 0.970 177.342 176.300 0.120 0.000 1.155 40 D CA -0.027 54.068 54.000 0.158 0.000 0.924 40 D CB 0.758 41.717 40.800 0.264 0.000 1.029 40 D HN 0.063 nan 8.370 nan 0.000 0.515 41 S N 3.424 119.156 115.700 0.053 0.000 2.419 41 S HA -0.223 4.246 4.470 -0.001 0.000 0.235 41 S C 1.751 176.317 174.600 -0.056 0.000 1.019 41 S CA 0.881 59.089 58.200 0.013 0.000 0.982 41 S CB -0.044 63.149 63.200 -0.011 0.000 0.789 41 S HN 0.531 nan 8.310 nan 0.000 0.490 42 K N -0.004 120.316 120.400 -0.133 0.000 2.063 42 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 42 K C 1.541 177.916 176.600 -0.375 0.000 1.048 42 K CA 1.678 57.778 56.287 -0.311 0.000 0.928 42 K CB -0.336 31.875 32.500 -0.481 0.000 0.713 42 K HN 0.532 nan 8.250 nan 0.000 0.442 43 Y N 0.102 120.400 120.300 -0.003 0.000 2.490 43 Y HA -0.034 4.516 4.550 -0.001 0.000 0.285 43 Y C 2.114 177.997 175.900 -0.029 0.000 1.117 43 Y CA 0.220 58.315 58.100 -0.010 0.000 1.262 43 Y CB -0.017 38.436 38.460 -0.012 0.000 1.043 43 Y HN -0.155 nan 8.280 nan 0.000 0.553 44 V N 0.120 120.080 119.914 0.076 0.000 2.295 44 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 44 V C 1.419 177.538 176.094 0.041 0.000 1.049 44 V CA 1.336 63.651 62.300 0.025 0.000 1.024 44 V CB -0.524 31.329 31.823 0.051 0.000 0.648 44 V HN 0.233 nan 8.190 nan 0.000 0.447 48 G N -0.585 108.346 108.800 0.219 0.000 2.418 48 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 48 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 48 G C 1.442 176.471 174.900 0.215 0.000 1.158 48 G CA 1.668 46.895 45.100 0.211 0.000 0.771 48 G HN 0.722 nan 8.290 nan 0.000 0.545 49 H N 0.574 119.731 119.070 0.144 0.000 2.357 49 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 49 H C 2.507 177.960 175.328 0.209 0.000 1.082 49 H CA 1.764 57.923 56.048 0.185 0.000 1.342 49 H CB -0.104 29.744 29.762 0.144 0.000 1.389 49 H HN 0.290 nan 8.280 nan 0.000 0.511 50 T N 0.878 115.546 114.554 0.189 0.000 2.737 50 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 50 T C 2.277 177.042 174.700 0.108 0.000 1.038 50 T CA 1.301 63.511 62.100 0.184 0.000 1.144 50 T CB -0.575 68.431 68.868 0.230 0.000 0.866 50 T HN 0.487 nan 8.240 nan 0.000 0.434 51 A N 0.665 123.511 122.820 0.045 0.000 1.877 51 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 51 A C 2.128 179.679 177.584 -0.055 0.000 1.186 51 A CA 1.621 53.593 52.037 -0.109 0.000 0.620 51 A CB -1.139 17.602 19.000 -0.432 0.000 0.822 51 A HN 0.539 nan 8.150 nan 0.000 0.443 52 Y N 1.272 121.506 120.300 -0.110 0.000 2.207 52 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 52 Y C 2.778 178.591 175.900 -0.145 0.000 1.156 52 Y CA 1.496 59.540 58.100 -0.093 0.000 1.182 52 Y CB -0.462 37.987 38.460 -0.019 0.000 0.979 52 Y HN 0.306 nan 8.280 nan 0.000 0.521 53 S N -0.444 115.135 115.700 -0.201 0.000 2.402 53 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 53 S C 2.219 176.523 174.600 -0.495 0.000 1.021 53 S CA 0.971 58.950 58.200 -0.367 0.000 0.974 53 S CB -0.854 62.123 63.200 -0.371 0.000 0.800 53 S HN 0.703 nan 8.310 nan 0.000 0.484 54 G N 1.086 109.628 108.800 -0.430 0.000 2.408 54 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 54 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 54 G C 1.434 176.243 174.900 -0.151 0.000 1.150 54 G CA 0.802 45.707 45.100 -0.325 0.000 0.776 54 G HN 0.417 nan 8.290 nan 0.000 0.542 55 V N 1.026 120.841 119.914 -0.165 0.000 2.295 55 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 55 V C 2.916 178.924 176.094 -0.143 0.000 1.049 55 V CA 1.385 63.622 62.300 -0.105 0.000 1.024 55 V CB -0.405 31.363 31.823 -0.091 0.000 0.648 55 V HN 0.341 nan 8.190 nan 0.000 0.447 56 L N -1.501 119.517 121.223 -0.341 0.000 2.083 56 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 56 L C 2.397 179.253 176.870 -0.024 0.000 1.083 56 L CA 1.678 56.336 54.840 -0.303 0.000 0.752 56 L CB -0.638 41.160 42.059 -0.435 0.000 0.899 56 L HN 0.309 nan 8.230 nan 0.000 0.433 57 F N 0.822 120.664 119.950 -0.181 0.000 2.102 57 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 57 F C 2.499 178.312 175.800 0.021 0.000 1.105 57 F CA 1.187 59.131 58.000 -0.093 0.000 1.239 57 F CB -0.401 38.455 39.000 -0.240 0.000 0.991 57 F HN 0.003 nan 8.300 nan 0.000 0.474 58 A N 0.456 123.444 122.820 0.281 0.000 1.851 58 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 58 A C 2.341 180.091 177.584 0.276 0.000 1.195 58 A CA 2.022 54.203 52.037 0.240 0.000 0.622 58 A CB -1.256 17.842 19.000 0.162 0.000 0.831 58 A HN 0.439 nan 8.150 nan 0.000 0.444 59 L N -0.724 120.659 121.223 0.267 0.000 2.017 59 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 59 L C 2.288 179.446 176.870 0.480 0.000 1.073 59 L CA 1.529 56.594 54.840 0.375 0.000 0.745 59 L CB -0.847 41.450 42.059 0.397 0.000 0.894 59 L HN 0.327 nan 8.230 nan 0.000 0.432 60 D N -0.815 119.841 120.400 0.427 0.000 2.116 60 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 60 D C 2.117 178.584 176.300 0.278 0.000 0.998 60 D CA 1.336 55.548 54.000 0.353 0.000 0.836 60 D CB -0.288 40.588 40.800 0.127 0.000 0.951 60 D HN 0.387 nan 8.370 nan 0.000 0.449 61 H N -0.986 118.155 119.070 0.120 0.000 2.353 61 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 61 H C 2.081 177.485 175.328 0.127 0.000 1.090 61 H CA 1.309 57.419 56.048 0.103 0.000 1.327 61 H CB -0.173 29.669 29.762 0.133 0.000 1.383 61 H HN 0.314 nan 8.280 nan 0.000 0.508 62 Y N 0.231 120.563 120.300 0.052 0.000 2.081 62 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 62 Y C 1.788 177.545 175.900 -0.238 0.000 1.163 62 Y CA 1.367 59.345 58.100 -0.203 0.000 1.135 62 Y CB -0.195 37.995 38.460 -0.449 0.000 0.970 62 Y HN 0.017 nan 8.280 nan 0.000 0.498 63 F N 0.399 120.539 119.950 0.316 0.000 2.789 63 F HA 0.287 4.814 4.527 -0.001 0.000 0.300 63 F C 1.187 177.079 175.800 0.154 0.000 1.132 63 F CA 0.921 59.005 58.000 0.140 0.000 1.404 63 F CB 0.000 38.961 39.000 -0.066 0.000 1.114 63 F HN 0.217 nan 8.300 nan 0.000 0.584 72 D N 1.903 122.362 120.400 0.099 0.000 2.423 72 D HA 0.077 4.716 4.640 -0.001 0.000 0.255 72 D C 0.972 177.443 176.300 0.285 0.000 1.174 72 D CA -0.575 53.535 54.000 0.184 0.000 1.008 72 D CB 1.047 41.913 40.800 0.110 0.000 1.101 72 D HN 0.179 nan 8.370 nan 0.000 0.516 73 V N 0.373 120.406 119.914 0.198 0.000 2.392 73 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 73 V C 1.292 177.495 176.094 0.181 0.000 1.059 73 V CA 2.192 64.592 62.300 0.166 0.000 1.051 73 V CB -0.635 30.932 31.823 -0.426 0.000 0.658 73 V HN 0.449 nan 8.190 nan 0.000 0.455 74 D N -1.541 118.911 120.400 0.087 0.000 2.310 74 D HA -0.162 4.478 4.640 -0.001 0.000 0.212 74 D C 1.453 177.769 176.300 0.026 0.000 0.965 74 D CA 1.041 55.063 54.000 0.037 0.000 0.879 74 D CB -0.194 40.615 40.800 0.014 0.000 0.921 74 D HN 0.775 nan 8.370 nan 0.000 0.510 75 W N -0.244 120.971 121.300 -0.142 0.000 2.443 75 W HA -0.130 4.529 4.660 -0.001 0.000 0.296 75 W C 1.510 177.761 176.519 -0.447 0.000 1.202 75 W CA 0.995 58.157 57.345 -0.306 0.000 1.312 75 W CB -0.381 28.843 29.460 -0.394 0.000 1.120 75 W HN -0.048 nan 8.180 nan 0.000 0.536 76 Y N 0.898 121.134 120.300 -0.106 0.000 2.200 76 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 76 Y C 2.391 177.929 175.900 -0.603 0.000 1.137 76 Y CA 2.087 59.894 58.100 -0.489 0.000 1.163 76 Y CB -0.874 37.275 38.460 -0.519 0.000 0.988 76 Y HN -0.139 nan 8.280 nan 0.000 0.518 77 K N -0.269 120.033 120.400 -0.164 0.000 2.009 77 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 77 K C 2.365 178.810 176.600 -0.258 0.000 1.049 77 K CA 1.802 58.004 56.287 -0.142 0.000 0.929 77 K CB -0.439 32.050 32.500 -0.019 0.000 0.714 77 K HN 0.078 nan 8.250 nan 0.000 0.440 78 S N 0.999 116.516 115.700 -0.304 0.000 2.359 78 S HA -0.168 4.302 4.470 -0.001 0.000 0.224 78 S C 1.669 175.999 174.600 -0.450 0.000 1.035 78 S CA 1.598 59.601 58.200 -0.328 0.000 1.018 78 S CB -0.440 62.565 63.200 -0.325 0.000 0.876 78 S HN 0.342 nan 8.310 nan 0.000 0.448 79 N N 0.566 118.815 118.700 -0.752 0.000 2.223 79 N HA 0.032 4.772 4.740 -0.001 0.000 0.185 79 N C 1.603 176.728 175.510 -0.642 0.000 1.016 79 N CA 0.768 53.225 53.050 -0.988 0.000 0.863 79 N CB -0.126 37.148 38.487 -2.022 0.000 0.983 79 N HN 0.278 nan 8.380 nan 0.000 0.429 80 L N 0.215 121.141 121.223 -0.495 0.000 2.179 80 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 80 L C 2.332 179.101 176.870 -0.168 0.000 1.096 80 L CA 0.326 55.022 54.840 -0.241 0.000 0.779 80 L CB -0.243 41.645 42.059 -0.284 0.000 0.922 80 L HN 0.192 nan 8.230 nan 0.000 0.443 81 A N -0.682 122.031 122.820 -0.179 0.000 2.066 81 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 81 A C 2.123 179.656 177.584 -0.085 0.000 1.157 81 A CA 0.973 52.939 52.037 -0.117 0.000 0.670 81 A CB -0.222 18.709 19.000 -0.114 0.000 0.804 81 A HN 0.449 nan 8.150 nan 0.000 0.453 82 Q N -1.380 118.363 119.800 -0.095 0.000 2.245 82 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 82 Q C 2.121 178.125 176.000 0.008 0.000 0.955 82 Q CA 1.339 57.112 55.803 -0.050 0.000 0.870 82 Q CB -0.007 28.689 28.738 -0.069 0.000 0.945 82 Q HN 0.723 nan 8.270 nan 0.000 0.461 83 Q N 0.289 120.111 119.800 0.037 0.000 2.084 83 Q HA -0.011 4.329 4.340 -0.001 0.000 0.194 83 Q C -0.217 175.859 176.000 0.126 0.000 0.969 83 Q CA 0.966 56.851 55.803 0.137 0.000 0.829 83 Q CB 0.846 29.742 28.738 0.263 0.000 0.904 83 Q HN 0.028 nan 8.270 nan 0.000 0.464 84 D N -1.084 119.333 120.400 0.028 0.000 2.296 84 D HA 0.043 4.683 4.640 -0.001 0.000 0.224 84 D C -0.286 175.949 176.300 -0.109 0.000 1.324 84 D CA -0.054 53.937 54.000 -0.015 0.000 0.940 84 D CB 0.466 41.276 40.800 0.016 0.000 1.492 84 D HN 0.078 nan 8.370 nan 0.000 0.531 85 K N 2.493 122.857 120.400 -0.060 0.000 2.077 85 K HA -0.235 4.084 4.320 -0.001 0.000 0.213 85 K C 1.720 178.276 176.600 -0.073 0.000 1.051 85 K CA 1.533 57.785 56.287 -0.059 0.000 0.929 85 K CB 0.193 32.675 32.500 -0.029 0.000 0.715 85 K HN 0.312 nan 8.250 nan 0.000 0.451 86 K N 0.271 120.626 120.400 -0.074 0.000 2.147 86 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 86 K C 1.920 178.447 176.600 -0.122 0.000 1.049 86 K CA 1.114 57.359 56.287 -0.070 0.000 0.936 86 K CB 0.068 32.543 32.500 -0.043 0.000 0.722 86 K HN 0.102 nan 8.250 nan 0.000 0.446 87 I N 1.420 121.840 120.570 -0.251 0.000 2.500 87 I HA -0.174 3.995 4.170 -0.001 0.000 0.252 87 I C 2.244 178.233 176.117 -0.213 0.000 1.142 87 I CA 0.495 61.571 61.300 -0.374 0.000 1.451 87 I CB -1.033 36.381 38.000 -0.976 0.000 1.093 87 I HN 0.249 nan 8.210 nan 0.000 0.430 88 L N 1.881 123.000 121.223 -0.173 0.000 1.971 88 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 88 L C 1.969 178.865 176.870 0.043 0.000 1.072 88 L CA 2.186 56.996 54.840 -0.050 0.000 0.758 88 L CB -1.132 40.889 42.059 -0.064 0.000 0.889 88 L HN 0.272 nan 8.230 nan 0.000 0.433 89 N N -1.846 116.855 118.700 0.002 0.000 2.223 89 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 89 N C 1.474 177.002 175.510 0.031 0.000 1.016 89 N CA 1.459 54.521 53.050 0.019 0.000 0.863 89 N CB -0.207 38.282 38.487 0.003 0.000 0.983 89 N HN 0.430 nan 8.380 nan 0.000 0.429 90 T N 0.696 115.262 114.554 0.021 0.000 2.746 90 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 90 T C 1.509 176.255 174.700 0.077 0.000 1.039 90 T CA 0.850 62.971 62.100 0.035 0.000 1.142 90 T CB -0.399 68.475 68.868 0.010 0.000 0.866 90 T HN 0.244 nan 8.240 nan 0.000 0.444 91 F N 1.988 121.923 119.950 -0.026 0.000 2.134 91 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 91 F C 2.178 178.029 175.800 0.086 0.000 1.097 91 F CA 0.682 58.691 58.000 0.016 0.000 1.264 91 F CB -0.617 38.366 39.000 -0.029 0.000 1.001 91 F HN -0.095 nan 8.300 nan 0.000 0.479 92 V N -0.534 119.350 119.914 -0.050 0.000 2.407 92 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 92 V C 2.679 178.757 176.094 -0.027 0.000 1.055 92 V CA 2.016 64.268 62.300 -0.080 0.000 1.049 92 V CB -1.063 30.777 31.823 0.029 0.000 0.662 92 V HN 0.521 nan 8.190 nan 0.000 0.455 93 S N -0.547 115.145 115.700 -0.013 0.000 2.368 93 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 93 S C 1.993 176.585 174.600 -0.014 0.000 1.029 93 S CA 1.687 59.890 58.200 0.005 0.000 0.988 93 S CB -0.147 63.065 63.200 0.020 0.000 0.838 93 S HN 0.332 nan 8.310 nan 0.000 0.462 94 V N 1.071 120.958 119.914 -0.044 0.000 2.343 94 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 94 V C 2.058 178.125 176.094 -0.046 0.000 1.051 94 V CA 2.116 64.406 62.300 -0.017 0.000 1.036 94 V CB -0.925 30.909 31.823 0.018 0.000 0.654 94 V HN 0.754 nan 8.190 nan 0.000 0.451 95 Y N 1.128 121.233 120.300 -0.326 0.000 2.165 95 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 95 Y C 2.558 178.335 175.900 -0.205 0.000 1.155 95 Y CA 2.056 59.942 58.100 -0.357 0.000 1.164 95 Y CB -0.100 38.096 38.460 -0.440 0.000 0.978 95 Y HN 0.257 nan 8.280 nan 0.000 0.513 96 E N -0.100 120.000 120.200 -0.166 0.000 2.046 96 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 96 E C 2.094 178.588 176.600 -0.177 0.000 0.982 96 E CA 1.224 57.496 56.400 -0.213 0.000 0.800 96 E CB -0.181 29.492 29.700 -0.045 0.000 0.756 96 E HN 0.596 nan 8.360 nan 0.000 0.449 97 Q N -0.129 119.622 119.800 -0.082 0.000 2.137 97 Q HA -0.009 4.330 4.340 -0.001 0.000 0.198 97 Q C 2.217 178.215 176.000 -0.003 0.000 0.960 97 Q CA 0.705 56.496 55.803 -0.020 0.000 0.847 97 Q CB -0.023 28.738 28.738 0.038 0.000 0.915 97 Q HN 0.177 nan 8.270 nan 0.000 0.448 98 L N -1.269 119.944 121.223 -0.018 0.000 2.269 98 L HA 0.007 4.346 4.340 -0.001 0.000 0.200 98 L C 2.291 179.113 176.870 -0.080 0.000 1.069 98 L CA 1.274 56.134 54.840 0.034 0.000 0.804 98 L CB -0.874 41.255 42.059 0.116 0.000 0.987 98 L HN 0.201 nan 8.230 nan 0.000 0.468 99 H N -0.998 117.801 119.070 -0.451 0.000 2.395 99 H HA 0.032 4.588 4.556 -0.001 0.000 0.299 99 H C 1.827 176.924 175.328 -0.385 0.000 1.070 99 H CA 1.759 57.429 56.048 -0.630 0.000 1.356 99 H CB 0.307 29.289 29.762 -1.300 0.000 1.401 99 H HN 0.128 nan 8.280 nan 0.000 0.524 100 L N -1.079 119.864 121.223 -0.466 0.000 2.379 100 L HA 0.145 4.485 4.340 -0.001 0.000 0.190 100 L C 0.867 177.648 176.870 -0.148 0.000 1.111 100 L CA 0.066 54.684 54.840 -0.370 0.000 0.820 100 L CB -0.102 41.703 42.059 -0.424 0.000 1.046 100 L HN -0.025 nan 8.230 nan 0.000 0.485 104 Y N 1.027 121.212 120.300 -0.193 0.000 2.353 104 Y HA 0.184 4.733 4.550 -0.001 0.000 0.294 104 Y C 1.458 177.291 175.900 -0.112 0.000 1.135 104 Y CA 1.737 59.732 58.100 -0.174 0.000 1.176 104 Y CB 0.657 38.971 38.460 -0.242 0.000 1.124 104 Y HN 0.248 nan 8.280 nan 0.000 0.537 105 D N -0.699 119.704 120.400 0.005 0.000 2.305 105 D HA 0.122 4.762 4.640 -0.001 0.000 0.206 105 D C 1.556 177.825 176.300 -0.053 0.000 0.974 105 D CA 1.259 55.244 54.000 -0.025 0.000 0.871 105 D CB -0.042 40.779 40.800 0.035 0.000 0.947 105 D HN 0.462 nan 8.370 nan 0.000 0.516 106 G N 0.571 109.347 108.800 -0.040 0.000 2.160 106 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.251 106 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.251 106 G C 0.163 175.082 174.900 0.032 0.000 1.008 106 G CA 0.290 45.378 45.100 -0.019 0.000 0.724 106 G HN 0.280 nan 8.290 nan 0.000 0.514 107 V N 0.204 120.149 119.914 0.052 0.000 2.370 107 V HA 0.721 4.840 4.120 -0.001 0.000 0.279 107 V C 0.890 177.069 176.094 0.141 0.000 1.029 107 V CA 0.322 62.682 62.300 0.099 0.000 0.870 107 V CB 1.697 33.571 31.823 0.084 0.000 0.984 107 V HN 0.889 nan 8.190 nan 0.000 0.451 108 G N 2.899 111.831 108.800 0.221 0.000 4.138 108 G HA2 0.232 4.191 3.960 -0.001 0.000 0.335 108 G HA3 0.232 4.191 3.960 -0.001 0.000 0.335 108 G C -0.524 174.528 174.900 0.253 0.000 1.517 108 G CA -0.364 44.903 45.100 0.279 0.000 0.960 108 G HN 0.627 nan 8.290 nan 0.000 0.493 109 D N 2.392 122.861 120.400 0.114 0.000 2.342 109 D HA 0.292 4.932 4.640 -0.001 0.000 0.260 109 D C 1.494 177.639 176.300 -0.259 0.000 1.278 109 D CA 0.205 54.050 54.000 -0.259 0.000 0.910 109 D CB 1.525 42.257 40.800 -0.115 0.000 1.079 109 D HN 0.247 nan 8.370 nan 0.000 0.496 110 A N 4.944 127.493 122.820 -0.450 0.000 1.883 110 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 110 A C 1.941 179.412 177.584 -0.188 0.000 1.186 110 A CA 1.448 53.288 52.037 -0.329 0.000 0.624 110 A CB -0.418 18.241 19.000 -0.569 0.000 0.822 110 A HN 0.747 nan 8.150 nan 0.000 0.444 111 E N -0.555 119.510 120.200 -0.226 0.000 2.085 111 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 111 E C 2.022 178.573 176.600 -0.082 0.000 0.994 111 E CA 1.423 57.742 56.400 -0.136 0.000 0.801 111 E CB -0.278 29.340 29.700 -0.137 0.000 0.743 111 E HN 0.442 nan 8.360 nan 0.000 0.453 112 V N 0.691 120.554 119.914 -0.085 0.000 2.307 112 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 112 V C 2.365 178.463 176.094 0.006 0.000 1.045 112 V CA 1.232 63.516 62.300 -0.025 0.000 1.024 112 V CB -0.360 31.457 31.823 -0.011 0.000 0.651 112 V HN 0.126 nan 8.190 nan 0.000 0.449 113 V N 0.191 120.101 119.914 -0.005 0.000 2.324 113 V HA -0.356 3.763 4.120 -0.001 0.000 0.250 113 V C 2.447 178.499 176.094 -0.069 0.000 1.060 113 V CA 2.531 64.816 62.300 -0.025 0.000 1.042 113 V CB -0.755 31.042 31.823 -0.043 0.000 0.650 113 V HN 0.582 nan 8.190 nan 0.000 0.450 114 K N -0.123 120.236 120.400 -0.069 0.000 2.044 114 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 114 K C 2.130 178.774 176.600 0.072 0.000 1.049 114 K CA 1.774 58.045 56.287 -0.027 0.000 0.927 114 K CB -0.258 32.225 32.500 -0.029 0.000 0.713 114 K HN 0.408 nan 8.250 nan 0.000 0.443 115 L N -0.100 121.158 121.223 0.058 0.000 2.046 115 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 115 L C 2.624 179.571 176.870 0.128 0.000 1.077 115 L CA 1.424 56.311 54.840 0.078 0.000 0.747 115 L CB -0.861 41.227 42.059 0.047 0.000 0.896 115 L HN 0.468 nan 8.230 nan 0.000 0.432 116 G N -0.285 108.611 108.800 0.160 0.000 2.440 116 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 116 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 116 G C 1.357 176.438 174.900 0.301 0.000 1.154 116 G CA 0.482 45.709 45.100 0.212 0.000 0.767 116 G HN 0.153 nan 8.290 nan 0.000 0.552 117 F N 1.131 121.112 119.950 0.051 0.000 2.171 117 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 117 F C 3.017 178.851 175.800 0.056 0.000 1.090 117 F CA 1.157 59.191 58.000 0.057 0.000 1.293 117 F CB -0.620 38.412 39.000 0.053 0.000 1.013 117 F HN 0.231 nan 8.300 nan 0.000 0.486 118 Q N -0.559 119.374 119.800 0.222 0.000 2.119 118 Q HA -0.142 4.198 4.340 -0.001 0.000 0.201 118 Q C 2.360 178.424 176.000 0.105 0.000 0.972 118 Q CA 0.901 56.787 55.803 0.137 0.000 0.847 118 Q CB -0.097 28.704 28.738 0.106 0.000 0.903 118 Q HN 0.221 nan 8.270 nan 0.000 0.433 119 R N 0.404 120.967 120.500 0.104 0.000 2.081 119 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 119 R C 2.153 178.502 176.300 0.082 0.000 1.131 119 R CA 1.280 57.429 56.100 0.083 0.000 0.960 119 R CB -0.852 29.494 30.300 0.076 0.000 0.856 119 R HN 0.262 nan 8.270 nan 0.000 0.436 120 A N 1.718 124.579 122.820 0.068 0.000 1.883 120 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 120 A C 2.062 179.676 177.584 0.049 0.000 1.186 120 A CA 1.353 53.411 52.037 0.036 0.000 0.624 120 A CB -0.310 18.648 19.000 -0.070 0.000 0.822 120 A HN 0.184 nan 8.150 nan 0.000 0.444 121 E N -0.277 119.953 120.200 0.051 0.000 2.110 121 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 121 E C 1.938 178.594 176.600 0.092 0.000 0.988 121 E CA 1.020 57.459 56.400 0.065 0.000 0.804 121 E CB -0.360 29.383 29.700 0.071 0.000 0.745 121 E HN 0.731 nan 8.360 nan 0.000 0.458 122 I N 0.574 121.203 120.570 0.098 0.000 2.286 122 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 122 I C 2.263 178.479 176.117 0.166 0.000 1.115 122 I CA 0.806 62.177 61.300 0.119 0.000 1.392 122 I CB -0.102 37.953 38.000 0.092 0.000 1.065 122 I HN 0.039 nan 8.210 nan 0.000 0.418 123 I N 0.175 120.836 120.570 0.152 0.000 2.353 123 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 123 I C 2.302 178.583 176.117 0.272 0.000 1.119 123 I CA 1.342 62.766 61.300 0.206 0.000 1.417 123 I CB -0.141 37.964 38.000 0.175 0.000 1.078 123 I HN 0.109 nan 8.210 nan 0.000 0.421 124 I N 0.580 121.258 120.570 0.180 0.000 2.202 124 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 124 I C 2.039 178.244 176.117 0.146 0.000 1.091 124 I CA 1.318 62.708 61.300 0.149 0.000 1.368 124 I CB -0.482 37.569 38.000 0.086 0.000 1.058 124 I HN 0.190 nan 8.210 nan 0.000 0.410 125 D N 0.115 120.599 120.400 0.140 0.000 2.116 125 D HA -0.267 4.372 4.640 -0.001 0.000 0.193 125 D C 1.631 178.029 176.300 0.163 0.000 0.998 125 D CA 1.221 55.294 54.000 0.122 0.000 0.836 125 D CB -0.493 40.377 40.800 0.117 0.000 0.951 125 D HN 0.455 nan 8.370 nan 0.000 0.449 126 W N 1.472 122.803 121.300 0.051 0.000 2.335 126 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 126 W C 2.177 178.742 176.519 0.077 0.000 1.213 126 W CA 1.451 58.833 57.345 0.062 0.000 1.274 126 W CB -0.483 29.021 29.460 0.073 0.000 1.148 126 W HN -0.201 nan 8.180 nan 0.000 0.498 127 V N 0.870 120.900 119.914 0.192 0.000 2.392 127 V HA -0.340 3.780 4.120 -0.001 0.000 0.249 127 V C 2.318 178.305 176.094 -0.179 0.000 1.059 127 V CA 2.441 64.752 62.300 0.019 0.000 1.051 127 V CB -1.013 30.937 31.823 0.212 0.000 0.658 127 V HN 0.380 nan 8.190 nan 0.000 0.455 128 E N 0.252 120.399 120.200 -0.088 0.000 2.072 128 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 128 E C 2.422 178.928 176.600 -0.157 0.000 0.985 128 E CA 1.177 57.514 56.400 -0.105 0.000 0.801 128 E CB -0.016 29.661 29.700 -0.039 0.000 0.750 128 E HN 0.573 nan 8.360 nan 0.000 0.452 129 R N -0.136 120.264 120.500 -0.167 0.000 2.075 129 R HA 0.063 4.403 4.340 -0.001 0.000 0.226 129 R C 2.568 178.705 176.300 -0.271 0.000 1.114 129 R CA 0.438 56.433 56.100 -0.176 0.000 0.972 129 R CB -0.208 30.020 30.300 -0.120 0.000 0.869 129 R HN 0.026 nan 8.270 nan 0.000 0.437 130 R N 1.066 121.299 120.500 -0.446 0.000 2.127 130 R HA -0.092 4.247 4.340 -0.001 0.000 0.238 130 R C 2.167 178.205 176.300 -0.436 0.000 1.134 130 R CA 1.195 56.996 56.100 -0.499 0.000 0.975 130 R CB -0.426 29.437 30.300 -0.728 0.000 0.865 130 R HN 0.289 nan 8.270 nan 0.000 0.447 131 L N -0.723 120.230 121.223 -0.450 0.000 2.068 131 L HA 0.051 4.391 4.340 -0.001 0.000 0.204 131 L C 0.953 177.683 176.870 -0.234 0.000 1.076 131 L CA 0.969 55.578 54.840 -0.385 0.000 0.753 131 L CB -0.098 41.738 42.059 -0.372 0.000 0.910 131 L HN 0.191 nan 8.230 nan 0.000 0.439 132 A N 0.000 122.707 122.820 -0.188 0.000 2.254 132 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 132 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 132 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486