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 2o0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIYKILSRA EWDAAKAQGR FEGSAVDLAD GFIHLSAGEQ AQETAAKWFR DATA SEQUENCE GQANLVLLAV EAEPLGEDLK WEASRGGARF PHLYRPLLVS EVTREADLDL DATA SEQUENCE DADGVPQLGD HLAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.049 0.000 1.109 2 T CA 0.000 62.130 62.100 0.049 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 L N 4.136 125.368 121.223 0.015 0.000 2.312 3 L HA 0.729 5.070 4.340 0.001 0.000 0.281 3 L C 0.157 176.930 176.870 -0.162 0.000 1.070 3 L CA -0.955 53.806 54.840 -0.133 0.000 0.805 3 L CB 0.968 42.890 42.059 -0.228 0.000 1.174 3 L HN 0.628 nan 8.230 nan 0.000 0.434 4 I N -0.835 119.560 120.570 -0.291 0.000 2.957 4 I HA 0.579 4.750 4.170 0.001 0.000 0.310 4 I C -1.492 174.358 176.117 -0.445 0.000 1.063 4 I CA -0.903 60.297 61.300 -0.167 0.000 1.033 4 I CB 2.167 40.133 38.000 -0.057 0.000 1.230 4 I HN 0.302 nan 8.210 nan 0.000 0.447 5 Y N 1.377 121.682 120.300 0.010 0.000 2.499 5 Y HA 0.695 5.245 4.550 0.001 0.000 0.347 5 Y C -0.426 175.462 175.900 -0.019 0.000 0.987 5 Y CA -0.878 57.207 58.100 -0.025 0.000 1.044 5 Y CB 1.949 40.394 38.460 -0.025 0.000 1.245 5 Y HN 0.486 nan 8.280 nan 0.000 0.461 6 K N 2.281 122.714 120.400 0.055 0.000 2.378 6 K HA 0.677 4.997 4.320 0.001 0.000 0.252 6 K C -1.800 174.713 176.600 -0.144 0.000 0.931 6 K CA -0.314 55.965 56.287 -0.013 0.000 0.794 6 K CB 1.037 33.495 32.500 -0.072 0.000 1.181 6 K HN 0.695 nan 8.250 nan 0.000 0.425 7 I N 6.623 127.084 120.570 -0.183 0.000 2.378 7 I HA 0.488 4.658 4.170 0.001 0.000 0.291 7 I C -0.608 175.225 176.117 -0.473 0.000 0.992 7 I CA -0.969 60.047 61.300 -0.473 0.000 1.154 7 I CB 1.069 38.568 38.000 -0.834 0.000 1.315 7 I HN 0.617 nan 8.210 nan 0.000 0.448 8 L N 3.271 124.237 121.223 -0.428 0.000 2.568 8 L HA 0.667 5.007 4.340 0.001 0.000 0.257 8 L C -0.307 176.474 176.870 -0.147 0.000 1.024 8 L CA -0.768 53.945 54.840 -0.213 0.000 0.854 8 L CB 2.062 43.954 42.059 -0.278 0.000 1.460 8 L HN 0.576 nan 8.230 nan 0.000 0.409 9 S N 0.454 116.157 115.700 0.004 0.000 2.593 9 S HA 0.230 4.700 4.470 0.001 0.000 0.269 9 S C 0.895 175.522 174.600 0.045 0.000 1.334 9 S CA 0.088 58.309 58.200 0.034 0.000 1.015 9 S CB 1.471 64.723 63.200 0.087 0.000 0.912 9 S HN 0.940 nan 8.310 nan 0.000 0.541 10 R N 1.951 122.482 120.500 0.052 0.000 2.096 10 R HA -0.039 4.301 4.340 0.001 0.000 0.235 10 R C 2.243 178.608 176.300 0.108 0.000 1.127 10 R CA 2.121 58.279 56.100 0.096 0.000 0.968 10 R CB -1.564 28.775 30.300 0.066 0.000 0.861 10 R HN 0.845 nan 8.270 nan 0.000 0.440 11 A N 0.685 123.553 122.820 0.080 0.000 1.883 11 A HA -0.188 4.132 4.320 0.001 0.000 0.217 11 A C 2.061 179.700 177.584 0.092 0.000 1.186 11 A CA 1.835 53.914 52.037 0.070 0.000 0.624 11 A CB -0.585 18.452 19.000 0.061 0.000 0.822 11 A HN 0.578 nan 8.150 nan 0.000 0.444 12 E N -1.499 118.776 120.200 0.125 0.000 2.110 12 E HA -0.192 4.158 4.350 0.001 0.000 0.193 12 E C 1.875 178.597 176.600 0.204 0.000 0.988 12 E CA 0.989 57.497 56.400 0.180 0.000 0.804 12 E CB -0.245 29.585 29.700 0.216 0.000 0.745 12 E HN 0.873 nan 8.360 nan 0.000 0.458 13 W N 1.814 123.059 121.300 -0.091 0.000 2.381 13 W HA -0.176 4.484 4.660 0.000 0.000 0.301 13 W C 1.084 177.577 176.519 -0.044 0.000 1.205 13 W CA 0.768 58.038 57.345 -0.126 0.000 1.285 13 W CB 0.141 29.509 29.460 -0.152 0.000 1.133 13 W HN 0.038 nan 8.180 nan 0.000 0.521 14 D N 0.636 120.987 120.400 -0.082 0.000 2.117 14 D HA -0.150 4.490 4.640 0.001 0.000 0.197 14 D C 2.317 178.520 176.300 -0.162 0.000 0.987 14 D CA 1.876 55.757 54.000 -0.199 0.000 0.829 14 D CB -0.773 39.980 40.800 -0.077 0.000 0.961 14 D HN 0.164 nan 8.370 nan 0.000 0.460 15 A N 0.974 123.765 122.820 -0.048 0.000 1.933 15 A HA -0.061 4.259 4.320 0.001 0.000 0.218 15 A C 2.299 179.872 177.584 -0.019 0.000 1.175 15 A CA 2.168 54.198 52.037 -0.011 0.000 0.628 15 A CB -0.611 18.421 19.000 0.053 0.000 0.814 15 A HN 0.240 nan 8.150 nan 0.000 0.444 16 A N -0.126 122.693 122.820 -0.001 0.000 1.898 16 A HA -0.132 4.189 4.320 0.001 0.000 0.216 16 A C 2.096 179.571 177.584 -0.181 0.000 1.181 16 A CA 1.651 53.704 52.037 0.027 0.000 0.620 16 A CB -0.400 18.731 19.000 0.219 0.000 0.819 16 A HN 0.517 nan 8.150 nan 0.000 0.442 17 K N -0.259 119.881 120.400 -0.433 0.000 2.147 17 K HA -0.038 4.282 4.320 0.001 0.000 0.205 17 K C 2.053 178.521 176.600 -0.220 0.000 1.049 17 K CA 1.008 57.035 56.287 -0.433 0.000 0.936 17 K CB -0.266 31.874 32.500 -0.600 0.000 0.722 17 K HN 0.444 nan 8.250 nan 0.000 0.446 18 A N 0.893 123.615 122.820 -0.163 0.000 2.119 18 A HA -0.097 4.223 4.320 0.001 0.000 0.217 18 A C 1.728 179.273 177.584 -0.065 0.000 1.153 18 A CA 1.002 52.981 52.037 -0.098 0.000 0.692 18 A CB 0.062 19.018 19.000 -0.074 0.000 0.799 18 A HN 0.168 nan 8.150 nan 0.000 0.458 19 Q N -2.231 117.533 119.800 -0.059 0.000 2.317 19 Q HA 0.211 4.551 4.340 0.001 0.000 0.220 19 Q C 1.301 177.286 176.000 -0.025 0.000 0.873 19 Q CA 0.849 56.634 55.803 -0.030 0.000 0.936 19 Q CB 0.692 29.425 28.738 -0.009 0.000 1.105 19 Q HN 0.904 nan 8.270 nan 0.000 0.520 20 G N 2.422 111.196 108.800 -0.043 0.000 2.195 20 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 20 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 20 G C 0.228 175.136 174.900 0.013 0.000 0.984 20 G CA 0.447 45.532 45.100 -0.026 0.000 0.633 20 G HN 0.308 nan 8.290 nan 0.000 0.525 21 R N -1.086 119.437 120.500 0.038 0.000 2.664 21 R HA 0.619 4.960 4.340 0.001 0.000 0.266 21 R C -1.881 174.532 176.300 0.189 0.000 1.046 21 R CA -1.376 54.790 56.100 0.110 0.000 0.885 21 R CB 0.236 30.582 30.300 0.076 0.000 1.254 21 R HN 0.566 nan 8.270 nan 0.000 0.465 22 F N 2.272 122.280 119.950 0.098 0.000 2.391 22 F HA 0.414 4.941 4.527 0.000 0.000 0.359 22 F C 0.676 176.513 175.800 0.063 0.000 1.122 22 F CA -0.891 57.177 58.000 0.114 0.000 1.120 22 F CB 1.359 40.482 39.000 0.206 0.000 1.142 22 F HN 0.723 nan 8.300 nan 0.000 0.483 23 E N 3.793 123.745 120.200 -0.413 0.000 2.478 23 E HA 0.320 4.670 4.350 0.001 0.000 0.194 23 E C 0.693 176.880 176.600 -0.689 0.000 1.045 23 E CA 0.380 56.530 56.400 -0.417 0.000 0.868 23 E CB 0.099 29.667 29.700 -0.221 0.000 0.885 23 E HN 0.885 nan 8.360 nan 0.000 0.505 24 G N 1.428 109.333 108.800 -1.491 0.000 2.484 24 G HA2 -0.125 3.835 3.960 0.001 0.000 0.685 24 G HA3 -0.125 3.835 3.960 0.001 0.000 0.685 24 G C -0.147 174.433 174.900 -0.534 0.000 1.294 24 G CA -0.432 43.991 45.100 -1.128 0.000 0.879 24 G HN 0.151 nan 8.290 nan 0.000 0.646 25 S N 0.299 115.947 115.700 -0.086 0.000 2.641 25 S HA 0.724 5.194 4.470 0.001 0.000 0.261 25 S C 2.063 176.623 174.600 -0.066 0.000 1.257 25 S CA 0.679 58.926 58.200 0.078 0.000 0.983 25 S CB 1.335 64.626 63.200 0.150 0.000 0.990 25 S HN 2.382 nan 8.310 nan 0.000 0.572 26 A N 0.637 123.427 122.820 -0.050 0.000 1.892 26 A HA -0.089 4.232 4.320 0.001 0.000 0.218 26 A C 2.380 179.874 177.584 -0.151 0.000 1.188 26 A CA 2.428 54.412 52.037 -0.089 0.000 0.631 26 A CB -1.867 17.092 19.000 -0.068 0.000 0.822 26 A HN 1.544 nan 8.150 nan 0.000 0.447 27 V N -1.843 117.951 119.914 -0.199 0.000 2.427 27 V HA -0.198 3.922 4.120 0.001 0.000 0.248 27 V C 1.805 177.710 176.094 -0.316 0.000 1.051 27 V CA 2.258 64.380 62.300 -0.296 0.000 1.048 27 V CB -1.006 30.541 31.823 -0.460 0.000 0.666 27 V HN 0.406 nan 8.190 nan 0.000 0.456 28 D N 1.080 121.323 120.400 -0.262 0.000 2.084 28 D HA -0.114 4.526 4.640 0.001 0.000 0.194 28 D C 2.211 178.304 176.300 -0.345 0.000 0.990 28 D CA 1.945 55.765 54.000 -0.300 0.000 0.826 28 D CB -0.336 40.330 40.800 -0.224 0.000 0.971 28 D HN 0.462 nan 8.370 nan 0.000 0.453 29 L N 0.665 121.735 121.223 -0.256 0.000 2.131 29 L HA -0.143 4.198 4.340 0.001 0.000 0.210 29 L C 2.515 179.268 176.870 -0.194 0.000 1.092 29 L CA 1.003 55.716 54.840 -0.211 0.000 0.759 29 L CB -0.358 41.603 42.059 -0.163 0.000 0.903 29 L HN -0.024 nan 8.230 nan 0.000 0.435 30 A N -0.197 122.501 122.820 -0.203 0.000 1.897 30 A HA -0.184 4.137 4.320 0.001 0.000 0.215 30 A C 1.871 179.336 177.584 -0.198 0.000 1.181 30 A CA 1.763 53.697 52.037 -0.172 0.000 0.620 30 A CB -0.367 18.535 19.000 -0.163 0.000 0.821 30 A HN 0.322 nan 8.150 nan 0.000 0.443 31 D N -1.444 118.764 120.400 -0.319 0.000 2.277 31 D HA 0.208 4.849 4.640 0.001 0.000 0.208 31 D C 1.414 177.478 176.300 -0.393 0.000 0.962 31 D CA 1.309 55.064 54.000 -0.408 0.000 0.865 31 D CB -0.011 40.362 40.800 -0.711 0.000 0.939 31 D HN 0.645 nan 8.370 nan 0.000 0.510 32 G N 0.182 108.754 108.800 -0.379 0.000 2.141 32 G HA2 -0.189 3.772 3.960 0.001 0.000 0.231 32 G HA3 -0.189 3.772 3.960 0.001 0.000 0.231 32 G C 0.130 174.884 174.900 -0.243 0.000 0.984 32 G CA 0.184 45.172 45.100 -0.187 0.000 0.660 32 G HN 0.402 nan 8.290 nan 0.000 0.525 33 F N -2.164 117.498 119.950 -0.481 0.000 2.741 33 F HA 0.735 5.263 4.527 0.000 0.000 0.311 33 F C -0.636 174.887 175.800 -0.462 0.000 1.149 33 F CA -2.183 55.407 58.000 -0.684 0.000 0.930 33 F CB 0.741 38.917 39.000 -1.374 0.000 1.312 33 F HN 0.010 nan 8.300 nan 0.000 0.450 34 I N 2.304 122.794 120.570 -0.133 0.000 2.352 34 I HA 0.216 4.386 4.170 0.001 0.000 0.290 34 I C -0.539 175.627 176.117 0.082 0.000 1.036 34 I CA -0.473 60.800 61.300 -0.045 0.000 1.336 34 I CB 0.634 38.651 38.000 0.027 0.000 1.407 34 I HN 0.568 nan 8.210 nan 0.000 0.497 35 H N 6.525 125.603 119.070 0.013 0.000 2.878 35 H HA 0.441 4.997 4.556 0.001 0.000 0.290 35 H C -0.552 174.887 175.328 0.186 0.000 1.065 35 H CA 0.194 56.320 56.048 0.129 0.000 1.477 35 H CB 0.507 30.247 29.762 -0.036 0.000 1.484 35 H HN 0.374 nan 8.280 nan 0.000 0.504 36 L N 1.701 123.119 121.223 0.325 0.000 2.279 36 L HA 0.586 4.926 4.340 0.001 0.000 0.262 36 L C -0.173 176.877 176.870 0.301 0.000 1.019 36 L CA -0.585 54.395 54.840 0.232 0.000 0.823 36 L CB 2.091 44.202 42.059 0.087 0.000 1.358 36 L HN 0.476 nan 8.230 nan 0.000 0.432 37 S N -0.125 115.730 115.700 0.259 0.000 2.536 37 S HA 0.788 5.258 4.470 0.001 0.000 0.287 37 S C -0.511 174.214 174.600 0.209 0.000 1.101 37 S CA -0.696 57.654 58.200 0.250 0.000 0.950 37 S CB 1.888 65.276 63.200 0.314 0.000 1.056 37 S HN 0.712 nan 8.310 nan 0.000 0.481 38 A N 1.605 124.488 122.820 0.105 0.000 2.346 38 A HA 0.629 4.949 4.320 0.001 0.000 0.252 38 A C 1.550 179.263 177.584 0.214 0.000 1.089 38 A CA 0.072 52.240 52.037 0.219 0.000 0.797 38 A CB -0.588 18.530 19.000 0.196 0.000 1.047 38 A HN 1.017 nan 8.150 nan 0.000 0.494 39 G N -0.287 108.676 108.800 0.273 0.000 2.469 39 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 39 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 39 G C 0.859 175.769 174.900 0.016 0.000 1.150 39 G CA 1.439 46.619 45.100 0.133 0.000 0.763 39 G HN 0.810 nan 8.290 nan 0.000 0.561 40 E N 0.533 120.750 120.200 0.029 0.000 2.418 40 E HA -0.006 4.344 4.350 0.001 0.000 0.197 40 E C 2.308 178.912 176.600 0.007 0.000 1.026 40 E CA 0.929 57.332 56.400 0.006 0.000 0.862 40 E CB -0.090 29.611 29.700 0.002 0.000 0.799 40 E HN 0.706 nan 8.360 nan 0.000 0.518 41 Q N -0.377 119.425 119.800 0.003 0.000 2.350 41 Q HA 0.384 4.724 4.340 0.001 0.000 0.225 41 Q C 1.979 178.056 176.000 0.128 0.000 0.878 41 Q CA 0.401 56.230 55.803 0.044 0.000 0.935 41 Q CB 0.310 28.962 28.738 -0.143 0.000 1.099 41 Q HN 0.234 nan 8.270 nan 0.000 0.527 42 A N 1.616 124.477 122.820 0.069 0.000 1.892 42 A HA -0.318 4.002 4.320 0.001 0.000 0.218 42 A C 2.177 179.799 177.584 0.063 0.000 1.188 42 A CA 2.051 54.120 52.037 0.054 0.000 0.631 42 A CB -0.512 18.397 19.000 -0.151 0.000 0.822 42 A HN 0.269 nan 8.150 nan 0.000 0.447 43 Q N -0.189 119.625 119.800 0.023 0.000 2.084 43 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 43 Q C 1.934 177.986 176.000 0.086 0.000 0.978 43 Q CA 2.269 58.094 55.803 0.036 0.000 0.844 43 Q CB -0.359 28.385 28.738 0.011 0.000 0.898 43 Q HN 0.776 nan 8.270 nan 0.000 0.426 44 E N -1.447 118.819 120.200 0.110 0.000 2.106 44 E HA -0.151 4.199 4.350 0.001 0.000 0.192 44 E C 1.528 178.235 176.600 0.178 0.000 0.984 44 E CA 1.523 57.997 56.400 0.123 0.000 0.806 44 E CB 0.028 29.814 29.700 0.143 0.000 0.750 44 E HN 0.416 nan 8.360 nan 0.000 0.458 45 T N 0.471 115.196 114.554 0.285 0.000 2.746 45 T HA -0.145 4.206 4.350 0.001 0.000 0.267 45 T C 1.814 176.797 174.700 0.471 0.000 1.039 45 T CA 1.234 63.603 62.100 0.447 0.000 1.142 45 T CB -0.260 68.902 68.868 0.490 0.000 0.866 45 T HN 0.319 nan 8.240 nan 0.000 0.444 46 A N 1.441 124.464 122.820 0.338 0.000 1.877 46 A HA 0.150 4.470 4.320 0.001 0.000 0.216 46 A C 2.633 180.376 177.584 0.266 0.000 1.186 46 A CA 1.834 54.079 52.037 0.347 0.000 0.620 46 A CB -1.094 17.994 19.000 0.145 0.000 0.822 46 A HN 0.506 nan 8.150 nan 0.000 0.443 47 A N -0.608 122.294 122.820 0.137 0.000 1.969 47 A HA -0.122 4.198 4.320 0.001 0.000 0.218 47 A C 2.121 179.682 177.584 -0.040 0.000 1.169 47 A CA 1.911 53.977 52.037 0.049 0.000 0.635 47 A CB -0.359 18.653 19.000 0.020 0.000 0.810 47 A HN 0.558 nan 8.150 nan 0.000 0.445 48 K N -1.654 118.679 120.400 -0.112 0.000 2.044 48 K HA -0.121 4.200 4.320 0.001 0.000 0.204 48 K C 1.199 177.423 176.600 -0.627 0.000 1.049 48 K CA 1.530 57.533 56.287 -0.473 0.000 0.945 48 K CB -0.155 31.906 32.500 -0.732 0.000 0.724 48 K HN 0.672 nan 8.250 nan 0.000 0.440 49 W N -1.425 119.799 121.300 -0.127 0.000 2.998 49 W HA 0.275 4.935 4.660 0.001 0.000 0.336 49 W C 0.345 176.498 176.519 -0.611 0.000 1.112 49 W CA -0.661 56.442 57.345 -0.404 0.000 1.682 49 W CB 0.377 29.459 29.460 -0.629 0.000 1.065 49 W HN -0.094 nan 8.180 nan 0.000 0.570 50 F N 0.861 120.910 119.950 0.165 0.000 2.698 50 F HA 0.338 4.866 4.527 0.001 0.000 0.304 50 F C 1.026 176.857 175.800 0.051 0.000 1.108 50 F CA -1.053 57.008 58.000 0.102 0.000 1.263 50 F CB -0.186 38.869 39.000 0.091 0.000 1.013 50 F HN -0.432 nan 8.300 nan 0.000 0.532 51 R N 0.443 121.022 120.500 0.131 0.000 2.538 51 R HA 0.281 4.621 4.340 0.001 0.000 0.282 51 R C 1.392 177.734 176.300 0.071 0.000 1.009 51 R CA 1.008 57.156 56.100 0.079 0.000 1.063 51 R CB -0.047 30.265 30.300 0.021 0.000 0.945 51 R HN 0.507 nan 8.270 nan 0.000 0.414 52 G N 2.069 110.908 108.800 0.064 0.000 2.212 52 G HA2 -0.333 3.627 3.960 0.001 0.000 0.266 52 G HA3 -0.333 3.627 3.960 0.001 0.000 0.266 52 G C 0.066 175.004 174.900 0.064 0.000 0.978 52 G CA 0.003 45.134 45.100 0.052 0.000 0.632 52 G HN 0.612 nan 8.290 nan 0.000 0.537 53 Q N 0.861 120.720 119.800 0.098 0.000 2.307 53 Q HA 0.617 4.957 4.340 0.001 0.000 0.259 53 Q C 0.542 176.588 176.000 0.076 0.000 0.998 53 Q CA 0.227 56.093 55.803 0.105 0.000 0.923 53 Q CB 1.361 30.209 28.738 0.183 0.000 1.196 53 Q HN 0.639 nan 8.270 nan 0.000 0.416 54 A N 3.333 126.185 122.820 0.054 0.000 2.264 54 A HA 0.347 4.667 4.320 0.001 0.000 0.304 54 A C 0.234 177.836 177.584 0.030 0.000 1.100 54 A CA -0.518 51.540 52.037 0.036 0.000 0.839 54 A CB 0.460 19.478 19.000 0.030 0.000 1.121 54 A HN 0.956 nan 8.150 nan 0.000 0.496 55 N N -1.238 117.472 118.700 0.016 0.000 2.758 55 N HA -0.128 4.612 4.740 0.001 0.000 0.248 55 N C -0.743 174.762 175.510 -0.008 0.000 1.076 55 N CA 0.821 53.877 53.050 0.010 0.000 0.696 55 N CB -1.519 36.982 38.487 0.023 0.000 0.979 55 N HN 0.598 nan 8.380 nan 0.000 0.550 56 L N 0.060 121.260 121.223 -0.038 0.000 2.399 56 L HA 0.604 4.944 4.340 0.001 0.000 0.266 56 L C 0.773 177.555 176.870 -0.148 0.000 1.114 56 L CA -0.675 54.103 54.840 -0.102 0.000 0.804 56 L CB 1.662 43.632 42.059 -0.148 0.000 1.146 56 L HN -0.024 nan 8.230 nan 0.000 0.451 57 V N 4.352 124.136 119.914 -0.218 0.000 2.735 57 V HA 0.476 4.596 4.120 0.001 0.000 0.310 57 V C -1.074 174.796 176.094 -0.372 0.000 1.061 57 V CA -0.712 61.421 62.300 -0.279 0.000 0.913 57 V CB 2.131 33.779 31.823 -0.290 0.000 1.005 57 V HN 0.506 nan 8.190 nan 0.000 0.428 58 L N 7.513 128.517 121.223 -0.365 0.000 2.287 58 L HA 0.599 4.939 4.340 0.001 0.000 0.287 58 L C -1.144 175.528 176.870 -0.330 0.000 1.022 58 L CA -0.322 54.328 54.840 -0.315 0.000 0.814 58 L CB 1.262 43.155 42.059 -0.276 0.000 1.217 58 L HN 0.703 nan 8.230 nan 0.000 0.420 59 L N 5.234 126.259 121.223 -0.329 0.000 2.296 59 L HA 0.590 4.931 4.340 0.001 0.000 0.286 59 L C 0.272 177.020 176.870 -0.204 0.000 1.023 59 L CA -0.513 54.101 54.840 -0.377 0.000 0.812 59 L CB 1.642 43.366 42.059 -0.558 0.000 1.223 59 L HN 0.724 nan 8.230 nan 0.000 0.421 60 A N 4.210 126.906 122.820 -0.206 0.000 2.274 60 A HA 0.746 5.067 4.320 0.001 0.000 0.309 60 A C -0.518 176.890 177.584 -0.294 0.000 1.226 60 A CA -0.423 51.402 52.037 -0.353 0.000 0.853 60 A CB 1.030 19.917 19.000 -0.188 0.000 1.146 60 A HN 0.439 nan 8.150 nan 0.000 0.518 61 V N 2.357 122.061 119.914 -0.349 0.000 2.588 61 V HA 0.317 4.438 4.120 0.001 0.000 0.304 61 V C -0.236 175.770 176.094 -0.147 0.000 1.042 61 V CA -0.684 61.504 62.300 -0.186 0.000 0.877 61 V CB 1.836 33.583 31.823 -0.126 0.000 0.996 61 V HN 0.991 nan 8.190 nan 0.000 0.425 62 E N 2.502 122.658 120.200 -0.073 0.000 2.217 62 E HA 0.473 4.823 4.350 0.001 0.000 0.279 62 E C 0.851 177.456 176.600 0.009 0.000 1.068 62 E CA 0.558 56.941 56.400 -0.029 0.000 0.882 62 E CB 1.538 31.233 29.700 -0.009 0.000 1.039 62 E HN 0.764 nan 8.360 nan 0.000 0.418 63 A N 4.404 127.254 122.820 0.051 0.000 1.872 63 A HA -0.138 4.182 4.320 0.001 0.000 0.214 63 A C 2.135 179.792 177.584 0.121 0.000 1.187 63 A CA 1.799 53.905 52.037 0.115 0.000 0.614 63 A CB -1.143 18.023 19.000 0.278 0.000 0.826 63 A HN 0.728 nan 8.150 nan 0.000 0.442 64 E N 0.595 120.857 120.200 0.103 0.000 2.065 64 E HA -0.210 4.140 4.350 0.001 0.000 0.201 64 E C 0.321 176.958 176.600 0.062 0.000 1.016 64 E CA 1.751 58.200 56.400 0.081 0.000 0.818 64 E CB -2.651 27.079 29.700 0.050 0.000 0.749 64 E HN 0.700 nan 8.360 nan 0.000 0.453 65 P HA 0.031 nan 4.420 nan 0.000 0.239 65 P C 1.334 178.660 177.300 0.043 0.000 1.184 65 P CA 0.557 63.680 63.100 0.039 0.000 0.760 65 P CB -0.046 31.672 31.700 0.030 0.000 0.884 66 L N -1.213 120.041 121.223 0.051 0.000 2.141 66 L HA 0.027 4.368 4.340 0.001 0.000 0.209 66 L C 1.544 178.445 176.870 0.052 0.000 1.094 66 L CA 1.159 56.029 54.840 0.050 0.000 0.763 66 L CB -1.101 40.987 42.059 0.048 0.000 0.908 66 L HN 0.185 nan 8.230 nan 0.000 0.437 67 G N 0.476 109.311 108.800 0.057 0.000 2.587 67 G HA2 -0.273 3.687 3.960 0.001 0.000 0.212 67 G HA3 -0.273 3.687 3.960 0.001 0.000 0.212 67 G C 0.490 175.424 174.900 0.056 0.000 1.327 67 G CA 0.074 45.205 45.100 0.051 0.000 0.898 67 G HN 0.429 nan 8.290 nan 0.000 0.551 68 E N -0.538 119.688 120.200 0.042 0.000 2.268 68 E HA -0.049 4.301 4.350 0.001 0.000 0.195 68 E C 1.156 177.773 176.600 0.028 0.000 0.995 68 E CA 1.344 57.764 56.400 0.033 0.000 0.836 68 E CB -0.066 29.643 29.700 0.015 0.000 0.763 68 E HN 0.405 nan 8.360 nan 0.000 0.491 69 D N 0.823 121.250 120.400 0.045 0.000 2.371 69 D HA -0.006 4.634 4.640 0.001 0.000 0.221 69 D C 0.348 176.714 176.300 0.109 0.000 0.986 69 D CA 0.434 54.478 54.000 0.073 0.000 0.899 69 D CB 0.174 41.029 40.800 0.092 0.000 0.902 69 D HN 0.248 nan 8.370 nan 0.000 0.530 70 L N 1.488 122.751 121.223 0.066 0.000 2.260 70 L HA 0.209 4.549 4.340 0.001 0.000 0.289 70 L C -0.442 176.427 176.870 -0.001 0.000 1.057 70 L CA -0.196 54.656 54.840 0.019 0.000 0.811 70 L CB 0.513 42.569 42.059 -0.005 0.000 1.184 70 L HN -0.346 nan 8.230 nan 0.000 0.429 71 K N 4.783 125.164 120.400 -0.032 0.000 2.270 71 K HA 0.322 4.642 4.320 0.001 0.000 0.255 71 K C -1.642 174.850 176.600 -0.180 0.000 0.936 71 K CA -0.472 55.794 56.287 -0.035 0.000 0.809 71 K CB 1.738 34.202 32.500 -0.059 0.000 1.131 71 K HN 0.420 nan 8.250 nan 0.000 0.427 72 W N 2.541 123.801 121.300 -0.067 0.000 2.308 72 W HA 0.236 4.896 4.660 0.000 0.000 0.311 72 W C -0.137 176.312 176.519 -0.117 0.000 1.088 72 W CA -0.335 56.948 57.345 -0.104 0.000 1.309 72 W CB 0.880 30.300 29.460 -0.067 0.000 1.229 72 W HN 0.371 nan 8.180 nan 0.000 0.427 73 E N 2.207 122.368 120.200 -0.064 0.000 2.187 73 E HA 0.553 4.904 4.350 0.001 0.000 0.268 73 E C -0.408 176.233 176.600 0.067 0.000 0.896 73 E CA -1.061 55.323 56.400 -0.026 0.000 0.766 73 E CB 1.776 31.427 29.700 -0.083 0.000 1.142 73 E HN 0.417 nan 8.360 nan 0.000 0.408 74 A N 2.506 125.390 122.820 0.107 0.000 2.515 74 A HA 0.176 4.496 4.320 0.001 0.000 0.263 74 A C 0.378 178.060 177.584 0.164 0.000 1.096 74 A CA 0.484 52.609 52.037 0.146 0.000 0.769 74 A CB 0.257 19.319 19.000 0.104 0.000 1.040 74 A HN 0.542 nan 8.150 nan 0.000 0.505 75 S N 1.985 117.832 115.700 0.245 0.000 4.107 75 S HA 0.366 4.837 4.470 0.001 0.000 0.196 75 S C 0.576 175.278 174.600 0.169 0.000 1.125 75 S CA -0.442 57.861 58.200 0.171 0.000 1.614 75 S CB 0.070 63.311 63.200 0.069 0.000 1.234 75 S HN 0.834 nan 8.310 nan 0.000 0.799 76 R N 0.756 121.304 120.500 0.079 0.000 2.485 76 R HA 0.275 4.615 4.340 0.001 0.000 0.304 76 R C 0.947 177.413 176.300 0.276 0.000 0.934 76 R CA 1.316 57.504 56.100 0.147 0.000 1.102 76 R CB -0.518 29.816 30.300 0.056 0.000 0.906 76 R HN 0.953 nan 8.270 nan 0.000 0.407 77 G N 2.690 111.594 108.800 0.173 0.000 2.233 77 G HA2 -0.308 3.653 3.960 0.001 0.000 0.270 77 G HA3 -0.308 3.653 3.960 0.001 0.000 0.270 77 G C 0.841 175.828 174.900 0.145 0.000 1.011 77 G CA 0.600 45.789 45.100 0.148 0.000 0.762 77 G HN 1.399 nan 8.290 nan 0.000 0.511 78 G N -1.904 106.991 108.800 0.157 0.000 2.179 78 G HA2 0.152 4.112 3.960 0.001 0.000 0.260 78 G HA3 0.152 4.112 3.960 0.001 0.000 0.260 78 G C 0.844 175.838 174.900 0.156 0.000 0.977 78 G CA 1.257 46.438 45.100 0.134 0.000 0.641 78 G HN 2.307 nan 8.290 nan 0.000 0.533 79 A N 0.128 123.080 122.820 0.220 0.000 2.371 79 A HA 0.727 5.047 4.320 0.001 0.000 0.257 79 A C 0.715 178.454 177.584 0.259 0.000 1.089 79 A CA -0.157 51.989 52.037 0.181 0.000 0.794 79 A CB 0.348 19.421 19.000 0.122 0.000 1.029 79 A HN 0.459 nan 8.150 nan 0.000 0.488 80 R N 0.785 121.381 120.500 0.160 0.000 2.234 80 R HA 0.353 4.693 4.340 0.001 0.000 0.324 80 R C -1.521 174.922 176.300 0.238 0.000 1.054 80 R CA 0.139 56.384 56.100 0.241 0.000 0.912 80 R CB 0.442 30.887 30.300 0.240 0.000 1.030 80 R HN 0.574 nan 8.270 nan 0.000 0.455 81 F N 4.647 124.602 119.950 0.008 0.000 2.421 81 F HA 0.316 4.844 4.527 0.001 0.000 0.337 81 F C -1.587 173.872 175.800 -0.568 0.000 1.105 81 F CA -2.718 55.198 58.000 -0.140 0.000 1.049 81 F CB 1.339 40.295 39.000 -0.075 0.000 1.139 81 F HN 0.335 nan 8.300 nan 0.000 0.479 82 P HA 0.103 nan 4.420 nan 0.000 0.282 82 P C -1.134 175.969 177.300 -0.329 0.000 1.274 82 P CA 0.027 62.514 63.100 -1.022 0.000 0.770 82 P CB 0.551 31.479 31.700 -1.287 0.000 0.867 83 H N 3.082 121.942 119.070 -0.350 0.000 2.539 83 H HA 0.347 4.903 4.556 0.000 0.000 0.332 83 H C -0.346 174.908 175.328 -0.124 0.000 1.031 83 H CA -0.929 54.963 56.048 -0.260 0.000 1.206 83 H CB 1.343 30.738 29.762 -0.613 0.000 1.446 83 H HN 0.283 nan 8.280 nan 0.000 0.496 84 L N 4.412 125.660 121.223 0.041 0.000 2.255 84 L HA 0.216 4.557 4.340 0.001 0.000 0.289 84 L C -0.823 176.066 176.870 0.031 0.000 1.046 84 L CA -0.364 54.516 54.840 0.066 0.000 0.816 84 L CB -0.010 42.075 42.059 0.043 0.000 1.197 84 L HN 0.465 nan 8.230 nan 0.000 0.427 85 Y N 6.032 126.353 120.300 0.036 0.000 2.994 85 Y HA 0.363 4.913 4.550 0.000 0.000 0.393 85 Y C 0.456 176.373 175.900 0.027 0.000 1.118 85 Y CA -0.295 57.835 58.100 0.050 0.000 1.906 85 Y CB -0.569 37.906 38.460 0.024 0.000 1.925 85 Y HN 0.589 nan 8.280 nan 0.000 0.446 86 R N -1.385 119.162 120.500 0.079 0.000 2.825 86 R HA 0.356 4.696 4.340 0.001 0.000 0.274 86 R C -3.598 172.707 176.300 0.009 0.000 1.026 86 R CA -1.806 54.321 56.100 0.045 0.000 0.867 86 R CB 0.527 30.865 30.300 0.064 0.000 1.268 86 R HN -0.174 nan 8.270 nan 0.000 0.491 87 P HA 0.038 nan 4.420 nan 0.000 0.269 87 P C -0.762 176.569 177.300 0.051 0.000 1.215 87 P CA -0.459 62.630 63.100 -0.018 0.000 0.780 87 P CB 0.661 32.346 31.700 -0.025 0.000 0.898 88 L N 3.548 124.839 121.223 0.114 0.000 2.265 88 L HA 0.234 4.574 4.340 0.001 0.000 0.288 88 L C -0.370 176.614 176.870 0.189 0.000 1.058 88 L CA -0.656 54.285 54.840 0.170 0.000 0.809 88 L CB -0.146 42.066 42.059 0.254 0.000 1.179 88 L HN 0.117 nan 8.230 nan 0.000 0.429 89 L N 5.415 126.718 121.223 0.134 0.000 2.456 89 L HA 0.059 4.400 4.340 0.001 0.000 0.272 89 L C 1.357 178.328 176.870 0.168 0.000 1.189 89 L CA 0.564 55.478 54.840 0.122 0.000 0.846 89 L CB 1.245 43.353 42.059 0.082 0.000 1.111 89 L HN 0.582 nan 8.230 nan 0.000 0.475 90 V N 1.704 121.711 119.914 0.155 0.000 2.490 90 V HA -0.229 3.891 4.120 0.001 0.000 0.250 90 V C 2.089 178.288 176.094 0.175 0.000 1.061 90 V CA 1.840 64.259 62.300 0.199 0.000 1.064 90 V CB -0.583 31.255 31.823 0.025 0.000 0.670 90 V HN 1.056 nan 8.190 nan 0.000 0.461 91 S N -0.334 115.429 115.700 0.104 0.000 2.515 91 S HA -0.120 4.351 4.470 0.001 0.000 0.231 91 S C 1.507 176.153 174.600 0.076 0.000 0.987 91 S CA 1.039 59.287 58.200 0.079 0.000 0.936 91 S CB -0.372 62.859 63.200 0.052 0.000 0.766 91 S HN 0.747 nan 8.310 nan 0.000 0.528 92 E N 0.707 120.960 120.200 0.088 0.000 2.489 92 E HA 0.159 4.509 4.350 0.001 0.000 0.193 92 E C -0.595 176.033 176.600 0.047 0.000 1.057 92 E CA -0.107 56.331 56.400 0.063 0.000 0.866 92 E CB 0.412 30.150 29.700 0.064 0.000 0.916 92 E HN 0.326 nan 8.360 nan 0.000 0.500 93 V N 2.303 122.261 119.914 0.074 0.000 2.432 93 V HA -0.037 4.083 4.120 0.001 0.000 0.271 93 V C 1.588 177.691 176.094 0.016 0.000 1.046 93 V CA 0.367 62.681 62.300 0.023 0.000 0.945 93 V CB 1.177 33.030 31.823 0.051 0.000 0.992 93 V HN 0.319 nan 8.190 nan 0.000 0.471 94 T N 3.256 117.794 114.554 -0.027 0.000 2.851 94 T HA 0.026 4.377 4.350 0.001 0.000 0.262 94 T C 0.655 175.351 174.700 -0.006 0.000 1.043 94 T CA 0.534 62.625 62.100 -0.014 0.000 1.140 94 T CB 0.093 68.941 68.868 -0.033 0.000 0.872 94 T HN 0.743 nan 8.240 nan 0.000 0.446 95 R N 0.530 121.010 120.500 -0.034 0.000 2.664 95 R HA 0.567 4.907 4.340 0.001 0.000 0.266 95 R C -1.739 174.514 176.300 -0.079 0.000 1.046 95 R CA -1.106 54.981 56.100 -0.022 0.000 0.885 95 R CB 1.209 31.512 30.300 0.004 0.000 1.254 95 R HN 0.486 nan 8.270 nan 0.000 0.465 96 E N 1.664 121.819 120.200 -0.075 0.000 2.359 96 E HA 0.861 5.211 4.350 0.001 0.000 0.266 96 E C -1.338 175.182 176.600 -0.133 0.000 0.920 96 E CA -1.506 54.792 56.400 -0.170 0.000 0.788 96 E CB 2.478 32.058 29.700 -0.199 0.000 1.279 96 E HN 0.794 nan 8.360 nan 0.000 0.438 97 A N 1.499 124.187 122.820 -0.220 0.000 2.577 97 A HA 0.383 4.703 4.320 0.001 0.000 0.297 97 A C -1.759 175.672 177.584 -0.255 0.000 1.060 97 A CA -0.978 50.918 52.037 -0.235 0.000 0.697 97 A CB 1.447 20.174 19.000 -0.456 0.000 1.281 97 A HN 0.614 nan 8.150 nan 0.000 0.402 98 D N 1.855 122.168 120.400 -0.145 0.000 2.264 98 D HA 0.471 5.111 4.640 0.001 0.000 0.250 98 D C -0.095 176.141 176.300 -0.107 0.000 1.113 98 D CA 0.312 54.248 54.000 -0.106 0.000 0.871 98 D CB 1.318 42.098 40.800 -0.033 0.000 1.167 98 D HN 0.455 nan 8.370 nan 0.000 0.447 99 L N 1.962 123.117 121.223 -0.113 0.000 2.379 99 L HA 0.322 4.662 4.340 0.001 0.000 0.269 99 L C 0.507 177.373 176.870 -0.007 0.000 1.084 99 L CA -0.639 54.162 54.840 -0.065 0.000 0.802 99 L CB 0.918 42.914 42.059 -0.105 0.000 1.175 99 L HN 0.158 nan 8.230 nan 0.000 0.448 100 D N 1.497 121.914 120.400 0.028 0.000 2.340 100 D HA 0.520 5.160 4.640 0.001 0.000 0.240 100 D C -0.755 175.560 176.300 0.025 0.000 1.001 100 D CA -0.462 53.554 54.000 0.028 0.000 0.888 100 D CB 2.625 43.447 40.800 0.036 0.000 1.310 100 D HN 0.004 nan 8.370 nan 0.000 0.474 101 L N 1.828 123.065 121.223 0.023 0.000 2.343 101 L HA 0.238 4.578 4.340 0.001 0.000 0.275 101 L C 0.553 177.435 176.870 0.020 0.000 1.056 101 L CA -0.455 54.400 54.840 0.025 0.000 0.804 101 L CB 1.039 43.115 42.059 0.028 0.000 1.203 101 L HN 0.390 nan 8.230 nan 0.000 0.440 102 D N 1.056 121.468 120.400 0.019 0.000 2.511 102 D HA 0.325 4.965 4.640 0.001 0.000 0.276 102 D C 0.944 177.251 176.300 0.012 0.000 1.220 102 D CA -0.013 53.995 54.000 0.013 0.000 1.077 102 D CB 0.290 41.096 40.800 0.011 0.000 1.126 102 D HN 0.475 nan 8.370 nan 0.000 0.583 103 A N -0.534 122.291 122.820 0.008 0.000 2.024 103 A HA -0.168 4.152 4.320 0.001 0.000 0.220 103 A C 1.380 178.968 177.584 0.007 0.000 1.164 103 A CA 1.601 53.642 52.037 0.007 0.000 0.643 103 A CB -0.652 18.351 19.000 0.004 0.000 0.806 103 A HN 0.552 nan 8.150 nan 0.000 0.451 104 D N -1.403 119.001 120.400 0.007 0.000 2.340 104 D HA 0.246 4.886 4.640 0.001 0.000 0.220 104 D C 1.346 177.653 176.300 0.011 0.000 1.039 104 D CA 1.012 55.016 54.000 0.006 0.000 0.866 104 D CB 0.048 40.850 40.800 0.003 0.000 0.913 104 D HN 0.609 nan 8.370 nan 0.000 0.523 105 G N 0.556 109.366 108.800 0.017 0.000 2.159 105 G HA2 -0.278 3.683 3.960 0.001 0.000 0.256 105 G HA3 -0.278 3.683 3.960 0.001 0.000 0.256 105 G C 0.351 175.274 174.900 0.037 0.000 0.977 105 G CA 0.137 45.252 45.100 0.025 0.000 0.652 105 G HN 0.288 nan 8.290 nan 0.000 0.531 106 V N 1.764 121.697 119.914 0.032 0.000 2.461 106 V HA 0.403 4.524 4.120 0.001 0.000 0.275 106 V C -1.546 174.574 176.094 0.044 0.000 1.047 106 V CA -1.499 60.827 62.300 0.044 0.000 0.955 106 V CB 1.482 33.324 31.823 0.031 0.000 0.988 106 V HN 0.091 nan 8.190 nan 0.000 0.471 107 P HA 0.117 nan 4.420 nan 0.000 0.267 107 P C -0.645 176.672 177.300 0.027 0.000 1.205 107 P CA 0.033 63.154 63.100 0.034 0.000 0.765 107 P CB 0.287 32.000 31.700 0.021 0.000 0.828 108 Q N 2.569 122.386 119.800 0.029 0.000 2.314 108 Q HA 0.226 4.567 4.340 0.001 0.000 0.257 108 Q C 0.563 176.599 176.000 0.060 0.000 0.975 108 Q CA -0.174 55.649 55.803 0.032 0.000 0.933 108 Q CB 0.781 29.535 28.738 0.027 0.000 1.195 108 Q HN 0.496 nan 8.270 nan 0.000 0.426 109 L N 1.499 122.740 121.223 0.029 0.000 2.638 109 L HA 0.137 4.477 4.340 0.001 0.000 0.232 109 L C 1.899 178.770 176.870 0.001 0.000 1.099 109 L CA 0.205 55.063 54.840 0.029 0.000 0.883 109 L CB -0.127 41.890 42.059 -0.070 0.000 1.136 109 L HN 0.864 nan 8.230 nan 0.000 0.492 110 G N 1.328 110.114 108.800 -0.024 0.000 2.719 110 G HA2 -0.351 3.610 3.960 0.001 0.000 0.219 110 G HA3 -0.351 3.610 3.960 0.001 0.000 0.219 110 G C 1.020 175.874 174.900 -0.077 0.000 1.234 110 G CA 1.506 46.577 45.100 -0.048 0.000 0.788 110 G HN 0.295 nan 8.290 nan 0.000 0.619 111 D N -0.045 120.273 120.400 -0.137 0.000 2.178 111 D HA -0.047 4.594 4.640 0.001 0.000 0.201 111 D C 2.142 178.302 176.300 -0.233 0.000 0.980 111 D CA 1.079 54.957 54.000 -0.204 0.000 0.842 111 D CB -0.391 40.240 40.800 -0.281 0.000 0.948 111 D HN 0.597 nan 8.370 nan 0.000 0.472 112 H N -0.139 118.906 119.070 -0.042 0.000 2.395 112 H HA 0.115 4.671 4.556 0.000 0.000 0.299 112 H C 2.200 177.509 175.328 -0.032 0.000 1.070 112 H CA 0.500 56.529 56.048 -0.031 0.000 1.356 112 H CB 0.043 29.776 29.762 -0.048 0.000 1.401 112 H HN 0.045 nan 8.280 nan 0.000 0.524 113 L N -0.010 121.213 121.223 0.000 0.000 2.156 113 L HA -0.062 4.279 4.340 0.001 0.000 0.208 113 L C 2.600 179.479 176.870 0.015 0.000 1.095 113 L CA 0.629 55.435 54.840 -0.056 0.000 0.770 113 L CB -0.363 41.606 42.059 -0.150 0.000 0.914 113 L HN 0.333 nan 8.230 nan 0.000 0.439 114 A N 0.080 122.896 122.820 -0.006 0.000 2.070 114 A HA -0.024 4.296 4.320 0.001 0.000 0.220 114 A C 1.424 179.019 177.584 0.017 0.000 1.159 114 A CA 0.596 52.632 52.037 -0.003 0.000 0.656 114 A CB -0.498 18.486 19.000 -0.027 0.000 0.800 114 A HN 0.246 nan 8.150 nan 0.000 0.453 115 L N 0.000 121.244 121.223 0.036 0.000 2.949 115 L HA 0.000 4.340 4.340 0.001 0.000 0.249 115 L CA 0.000 54.869 54.840 0.048 0.000 0.813 115 L CB 0.000 42.102 42.059 0.072 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502