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 1swn_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.910 3.960 -0.084 0.000 0.244 16 G C 0.000 174.838 174.900 -0.104 0.000 0.946 16 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 17 I N 0.287 120.661 120.570 -0.326 0.000 2.584 17 I HA 0.051 4.171 4.170 -0.084 0.000 0.255 17 I C 1.657 177.793 176.117 0.032 0.000 1.145 17 I CA 0.786 61.950 61.300 -0.226 0.000 1.462 17 I CB 0.021 37.681 38.000 -0.565 0.000 1.102 17 I HN 0.149 nan 8.210 nan 0.000 0.433 18 T N 1.977 116.483 114.554 -0.079 0.000 2.871 18 T HA 0.402 4.702 4.350 -0.084 0.000 0.296 18 T C 0.378 175.060 174.700 -0.031 0.000 0.998 18 T CA 0.995 63.063 62.100 -0.053 0.000 1.162 18 T CB 0.061 68.885 68.868 -0.074 0.000 0.947 18 T HN 0.679 nan 8.240 nan 0.000 0.536 19 G N 2.869 111.644 108.800 -0.041 0.000 2.302 19 G HA2 0.165 4.075 3.960 -0.084 0.000 0.276 19 G HA3 0.165 4.075 3.960 -0.084 0.000 0.276 19 G C -0.822 173.958 174.900 -0.201 0.000 1.316 19 G CA -0.902 44.111 45.100 -0.145 0.000 0.988 19 G HN 0.680 nan 8.290 nan 0.000 0.479 20 T N 0.777 115.094 114.554 -0.395 0.000 2.767 20 T HA 0.607 4.907 4.350 -0.084 0.000 0.284 20 T C -1.087 173.115 174.700 -0.830 0.000 0.973 20 T CA 0.254 62.045 62.100 -0.514 0.000 0.996 20 T CB 0.810 69.423 68.868 -0.426 0.000 0.927 20 T HN 0.462 nan 8.240 nan 0.000 0.456 21 W N 2.000 122.705 121.300 -0.992 0.000 2.864 21 W HA 0.641 5.251 4.660 -0.083 0.000 0.343 21 W C -1.175 174.845 176.519 -0.831 0.000 1.109 21 W CA -0.916 55.908 57.345 -0.869 0.000 1.192 21 W CB 1.194 29.971 29.460 -1.139 0.000 1.426 21 W HN 0.558 nan 8.180 nan 0.000 0.529 22 Y N 2.290 122.673 120.300 0.140 0.000 2.462 22 Y HA 0.352 4.851 4.550 -0.084 0.000 0.346 22 Y C 0.453 176.541 175.900 0.312 0.000 0.976 22 Y CA -1.267 56.938 58.100 0.175 0.000 1.044 22 Y CB 1.323 39.819 38.460 0.060 0.000 1.230 22 Y HN 0.420 nan 8.280 nan 0.000 0.455 23 N N 0.726 119.673 118.700 0.412 0.000 2.671 23 N HA 0.132 4.822 4.740 -0.084 0.000 0.303 23 N C 0.572 176.168 175.510 0.143 0.000 1.277 23 N CA -0.739 52.417 53.050 0.178 0.000 0.933 23 N CB 0.529 39.020 38.487 0.006 0.000 1.190 23 N HN 0.679 nan 8.380 nan 0.000 0.600 24 Q N -0.514 119.330 119.800 0.073 0.000 2.245 24 Q HA 0.061 4.351 4.340 -0.084 0.000 0.201 24 Q C 1.128 177.170 176.000 0.069 0.000 0.955 24 Q CA 1.015 56.858 55.803 0.067 0.000 0.870 24 Q CB -0.257 28.510 28.738 0.048 0.000 0.945 24 Q HN 0.594 nan 8.270 nan 0.000 0.461 25 L N 0.599 121.868 121.223 0.077 0.000 2.627 25 L HA 0.218 4.508 4.340 -0.084 0.000 0.232 25 L C 0.854 177.777 176.870 0.088 0.000 1.150 25 L CA 0.662 55.546 54.840 0.073 0.000 0.917 25 L CB -0.438 41.663 42.059 0.070 0.000 1.104 25 L HN 0.528 nan 8.230 nan 0.000 0.445 26 G N -0.632 108.232 108.800 0.107 0.000 2.175 26 G HA2 -0.256 3.654 3.960 -0.084 0.000 0.244 26 G HA3 -0.256 3.654 3.960 -0.084 0.000 0.244 26 G C 0.387 175.361 174.900 0.124 0.000 0.982 26 G CA 0.316 45.482 45.100 0.109 0.000 0.641 26 G HN 0.381 nan 8.290 nan 0.000 0.527 27 S N -0.221 115.568 115.700 0.148 0.000 2.645 27 S HA 0.758 5.178 4.470 -0.084 0.000 0.266 27 S C 0.200 174.817 174.600 0.029 0.000 1.258 27 S CA 0.523 58.775 58.200 0.087 0.000 0.990 27 S CB 1.720 65.022 63.200 0.170 0.000 0.967 27 S HN 0.542 nan 8.310 nan 0.000 0.556 28 T N 1.712 116.145 114.554 -0.203 0.000 2.982 28 T HA 0.577 4.877 4.350 -0.084 0.000 0.321 28 T C -1.485 173.029 174.700 -0.310 0.000 1.229 28 T CA -0.591 61.366 62.100 -0.239 0.000 1.044 28 T CB 0.735 69.491 68.868 -0.186 0.000 1.184 28 T HN 0.525 nan 8.240 nan 0.000 0.477 29 F N 1.225 120.928 119.950 -0.413 0.000 2.601 29 F HA 0.918 5.395 4.527 -0.083 0.000 0.309 29 F C -1.985 173.648 175.800 -0.278 0.000 1.089 29 F CA -1.481 56.299 58.000 -0.366 0.000 0.940 29 F CB 0.807 39.551 39.000 -0.427 0.000 1.273 29 F HN 0.285 nan 8.300 nan 0.000 0.450 30 I N 4.143 124.689 120.570 -0.040 0.000 2.389 30 I HA 0.642 4.762 4.170 -0.084 0.000 0.288 30 I C -0.531 175.577 176.117 -0.015 0.000 0.999 30 I CA -0.846 60.404 61.300 -0.083 0.000 1.129 30 I CB 1.797 39.740 38.000 -0.095 0.000 1.288 30 I HN 0.674 nan 8.210 nan 0.000 0.444 31 V N 1.889 121.792 119.914 -0.018 0.000 3.001 31 V HA 0.801 4.870 4.120 -0.084 0.000 0.314 31 V C -0.212 175.842 176.094 -0.067 0.000 1.099 31 V CA -0.621 61.646 62.300 -0.056 0.000 0.989 31 V CB 1.948 33.711 31.823 -0.099 0.000 1.040 31 V HN 0.667 nan 8.190 nan 0.000 0.434 32 T N 1.881 116.387 114.554 -0.080 0.000 2.848 32 T HA 0.750 5.049 4.350 -0.084 0.000 0.285 32 T C -0.191 174.458 174.700 -0.085 0.000 0.995 32 T CA -0.149 61.907 62.100 -0.073 0.000 0.970 32 T CB 1.573 70.412 68.868 -0.047 0.000 0.976 32 T HN 1.229 nan 8.240 nan 0.000 0.441 33 A N 2.566 125.317 122.820 -0.114 0.000 2.249 33 A HA 0.757 5.027 4.320 -0.084 0.000 0.314 33 A C 0.771 178.377 177.584 0.036 0.000 1.290 33 A CA -0.626 51.335 52.037 -0.127 0.000 0.893 33 A CB 0.205 18.933 19.000 -0.454 0.000 1.165 33 A HN 0.964 nan 8.150 nan 0.000 0.530 34 G N 0.440 109.327 108.800 0.145 0.000 2.572 34 G HA2 0.466 4.376 3.960 -0.084 0.000 0.261 34 G HA3 0.466 4.376 3.960 -0.084 0.000 0.261 34 G C 1.021 176.032 174.900 0.185 0.000 1.197 34 G CA 0.129 45.307 45.100 0.130 0.000 0.870 34 G HN 1.271 nan 8.290 nan 0.000 0.548 35 A N -0.010 122.869 122.820 0.100 0.000 2.014 35 A HA -0.003 4.267 4.320 -0.084 0.000 0.218 35 A C 1.857 179.455 177.584 0.022 0.000 1.163 35 A CA 1.925 54.008 52.037 0.078 0.000 0.652 35 A CB -0.229 18.797 19.000 0.045 0.000 0.808 35 A HN 0.635 nan 8.150 nan 0.000 0.449 36 D N -1.777 118.627 120.400 0.007 0.000 2.347 36 D HA 0.199 4.789 4.640 -0.084 0.000 0.215 36 D C 1.206 177.444 176.300 -0.104 0.000 0.976 36 D CA 1.430 55.409 54.000 -0.035 0.000 0.884 36 D CB -0.039 40.753 40.800 -0.014 0.000 0.915 36 D HN 0.525 nan 8.370 nan 0.000 0.526 37 G N -1.121 107.593 108.800 -0.144 0.000 2.168 37 G HA2 -0.036 3.873 3.960 -0.084 0.000 0.197 37 G HA3 -0.036 3.873 3.960 -0.084 0.000 0.197 37 G C 0.360 175.242 174.900 -0.031 0.000 0.997 37 G CA 0.063 44.929 45.100 -0.388 0.000 0.658 37 G HN 0.588 nan 8.290 nan 0.000 0.513 38 A N -0.396 122.492 122.820 0.113 0.000 2.304 38 A HA 0.864 5.134 4.320 -0.084 0.000 0.271 38 A C -0.454 177.243 177.584 0.190 0.000 1.091 38 A CA -0.052 52.062 52.037 0.128 0.000 0.812 38 A CB 1.125 20.164 19.000 0.065 0.000 1.056 38 A HN 1.052 nan 8.150 nan 0.000 0.489 39 L N 1.207 122.489 121.223 0.100 0.000 2.476 39 L HA 0.607 4.897 4.340 -0.084 0.000 0.269 39 L C -0.179 176.671 176.870 -0.033 0.000 0.965 39 L CA 0.373 55.220 54.840 0.012 0.000 0.845 39 L CB 2.075 44.139 42.059 0.008 0.000 1.259 39 L HN 0.953 nan 8.230 nan 0.000 0.403 40 T N 0.413 114.928 114.554 -0.065 0.000 2.933 40 T HA 0.987 5.287 4.350 -0.084 0.000 0.305 40 T C -0.274 174.375 174.700 -0.084 0.000 1.092 40 T CA -0.260 61.803 62.100 -0.062 0.000 1.008 40 T CB 2.157 71.006 68.868 -0.030 0.000 1.102 40 T HN 0.921 nan 8.240 nan 0.000 0.469 41 G N 0.930 109.679 108.800 -0.085 0.000 2.364 41 G HA2 0.674 4.583 3.960 -0.084 0.000 0.286 41 G HA3 0.674 4.583 3.960 -0.084 0.000 0.286 41 G C -0.982 173.892 174.900 -0.043 0.000 1.241 41 G CA -0.112 44.946 45.100 -0.071 0.000 0.887 41 G HN 1.483 nan 8.290 nan 0.000 0.484 42 T N -2.631 111.915 114.554 -0.013 0.000 2.909 42 T HA 0.673 4.972 4.350 -0.084 0.000 0.299 42 T C -1.619 173.146 174.700 0.108 0.000 1.073 42 T CA -0.582 61.546 62.100 0.046 0.000 0.999 42 T CB 2.215 71.109 68.868 0.044 0.000 1.098 42 T HN 0.933 nan 8.240 nan 0.000 0.477 43 Y N 1.496 121.829 120.300 0.055 0.000 2.360 43 Y HA 0.630 5.130 4.550 -0.083 0.000 0.337 43 Y C 0.051 176.109 175.900 0.263 0.000 1.039 43 Y CA -0.306 57.872 58.100 0.131 0.000 1.109 43 Y CB 1.555 40.068 38.460 0.088 0.000 1.201 43 Y HN 1.140 nan 8.280 nan 0.000 0.458 50 A N 1.505 124.257 122.820 -0.112 0.000 1.958 50 A HA -0.227 4.043 4.320 -0.084 0.000 0.221 50 A C 1.545 179.007 177.584 -0.203 0.000 1.178 50 A CA 2.165 54.120 52.037 -0.136 0.000 0.642 50 A CB -0.734 18.166 19.000 -0.167 0.000 0.816 50 A HN 0.807 nan 8.150 nan 0.000 0.453 51 E N -0.074 119.952 120.200 -0.290 0.000 2.401 51 E HA -0.017 4.283 4.350 -0.084 0.000 0.199 51 E C 1.304 177.837 176.600 -0.111 0.000 1.023 51 E CA 1.017 57.251 56.400 -0.277 0.000 0.859 51 E CB -0.024 29.523 29.700 -0.256 0.000 0.780 51 E HN 0.483 nan 8.360 nan 0.000 0.523 52 S N -0.118 115.540 115.700 -0.071 0.000 2.602 52 S HA 0.228 4.648 4.470 -0.084 0.000 0.240 52 S C 0.037 174.646 174.600 0.015 0.000 0.992 52 S CA -0.340 57.895 58.200 0.058 0.000 0.971 52 S CB 0.322 63.599 63.200 0.128 0.000 0.855 52 S HN 0.074 nan 8.310 nan 0.000 0.481 53 R N 0.939 121.316 120.500 -0.205 0.000 2.474 53 R HA 0.572 4.861 4.340 -0.084 0.000 0.295 53 R C -1.497 174.565 176.300 -0.397 0.000 0.980 53 R CA -0.340 55.690 56.100 -0.118 0.000 0.934 53 R CB 1.061 31.335 30.300 -0.042 0.000 1.101 53 R HN 0.213 nan 8.270 nan 0.000 0.469 54 Y N -0.296 120.100 120.300 0.160 0.000 2.524 54 Y HA 0.258 4.758 4.550 -0.082 0.000 0.347 54 Y C 0.096 176.011 175.900 0.025 0.000 1.005 54 Y CA -1.101 57.049 58.100 0.084 0.000 1.025 54 Y CB 1.674 40.158 38.460 0.041 0.000 1.275 54 Y HN 0.178 nan 8.280 nan 0.000 0.460 55 V N 4.409 124.395 119.914 0.119 0.000 2.715 55 V HA 0.244 4.314 4.120 -0.084 0.000 0.299 55 V C -0.252 175.844 176.094 0.003 0.000 1.054 55 V CA -0.217 62.109 62.300 0.043 0.000 1.077 55 V CB 0.724 32.558 31.823 0.018 0.000 0.972 55 V HN 0.567 nan 8.190 nan 0.000 0.484 56 L N 3.347 124.554 121.223 -0.025 0.000 2.341 56 L HA 1.005 5.295 4.340 -0.084 0.000 0.267 56 L C -0.482 176.359 176.870 -0.049 0.000 1.009 56 L CA -0.151 54.655 54.840 -0.058 0.000 0.819 56 L CB 2.241 44.198 42.059 -0.171 0.000 1.323 56 L HN 0.571 nan 8.230 nan 0.000 0.425 57 T N 0.766 115.321 114.554 0.001 0.000 2.932 57 T HA 0.884 5.184 4.350 -0.084 0.000 0.318 57 T C -0.566 174.187 174.700 0.089 0.000 1.265 57 T CA 0.172 62.282 62.100 0.017 0.000 1.036 57 T CB 1.321 70.199 68.868 0.016 0.000 1.209 57 T HN 1.383 nan 8.240 nan 0.000 0.484 58 G N 2.634 111.486 108.800 0.087 0.000 2.634 58 G HA2 0.739 4.649 3.960 -0.084 0.000 0.309 58 G HA3 0.739 4.649 3.960 -0.084 0.000 0.309 58 G C -1.978 173.000 174.900 0.130 0.000 1.299 58 G CA -0.788 44.403 45.100 0.151 0.000 0.798 58 G HN 0.729 nan 8.290 nan 0.000 0.490 59 R N -1.127 119.472 120.500 0.165 0.000 2.707 59 R HA 0.567 4.856 4.340 -0.084 0.000 0.272 59 R C -1.684 174.759 176.300 0.238 0.000 1.011 59 R CA -0.662 55.532 56.100 0.157 0.000 0.893 59 R CB 1.860 32.200 30.300 0.067 0.000 1.233 59 R HN 0.894 nan 8.270 nan 0.000 0.464 60 Y N -2.050 118.271 120.300 0.035 0.000 2.615 60 Y HA 0.450 4.950 4.550 -0.084 0.000 0.341 60 Y C -0.921 174.999 175.900 0.034 0.000 1.089 60 Y CA -1.623 56.501 58.100 0.040 0.000 1.049 60 Y CB 1.073 39.544 38.460 0.020 0.000 1.296 60 Y HN 0.466 nan 8.280 nan 0.000 0.470 61 D N 1.381 121.763 120.400 -0.030 0.000 2.374 61 D HA 0.138 4.727 4.640 -0.084 0.000 0.240 61 D C 0.559 176.754 176.300 -0.175 0.000 1.229 61 D CA 0.279 54.209 54.000 -0.117 0.000 0.895 61 D CB 0.718 41.534 40.800 0.026 0.000 1.046 61 D HN 0.694 nan 8.370 nan 0.000 0.498 62 S N 2.389 117.835 115.700 -0.423 0.000 2.754 62 S HA 0.298 4.718 4.470 -0.084 0.000 0.223 62 S C 0.620 175.201 174.600 -0.033 0.000 0.951 62 S CA -0.152 57.892 58.200 -0.261 0.000 0.954 62 S CB -0.015 62.963 63.200 -0.371 0.000 0.780 62 S HN 0.482 nan 8.310 nan 0.000 0.509 63 A N 1.954 124.768 122.820 -0.009 0.000 3.399 63 A HA 0.535 4.804 4.320 -0.084 0.000 0.262 63 A C -2.638 174.971 177.584 0.042 0.000 1.145 63 A CA -1.032 51.019 52.037 0.024 0.000 0.916 63 A CB 0.340 19.342 19.000 0.002 0.000 1.360 63 A HN 0.441 nan 8.150 nan 0.000 0.628 64 P HA 0.491 nan 4.420 nan 0.000 0.275 64 P C 0.450 177.789 177.300 0.066 0.000 1.266 64 P CA -0.006 63.143 63.100 0.082 0.000 0.793 64 P CB 0.771 32.546 31.700 0.125 0.000 1.074 65 A N 0.448 123.304 122.820 0.060 0.000 2.346 65 A HA 0.359 4.628 4.320 -0.084 0.000 0.252 65 A C 1.114 178.729 177.584 0.052 0.000 1.089 65 A CA 0.307 52.373 52.037 0.049 0.000 0.797 65 A CB -0.598 18.427 19.000 0.042 0.000 1.047 65 A HN 0.624 nan 8.150 nan 0.000 0.494 66 T N -1.793 112.787 114.554 0.043 0.000 3.092 66 T HA 0.120 4.420 4.350 -0.084 0.000 0.258 66 T C 0.241 174.962 174.700 0.035 0.000 1.031 66 T CA 0.523 62.648 62.100 0.041 0.000 0.925 66 T CB -0.153 68.737 68.868 0.036 0.000 1.036 66 T HN 0.713 nan 8.240 nan 0.000 0.544 67 D N 1.412 121.831 120.400 0.033 0.000 2.319 67 D HA 0.238 4.827 4.640 -0.084 0.000 0.230 67 D C 1.586 177.903 176.300 0.027 0.000 1.094 67 D CA 0.220 54.237 54.000 0.027 0.000 0.856 67 D CB -0.732 40.083 40.800 0.025 0.000 0.915 67 D HN 0.463 nan 8.370 nan 0.000 0.517 68 G N -0.380 108.439 108.800 0.032 0.000 2.136 68 G HA2 -0.265 3.645 3.960 -0.084 0.000 0.242 68 G HA3 -0.265 3.645 3.960 -0.084 0.000 0.242 68 G C 0.267 175.184 174.900 0.028 0.000 0.989 68 G CA 0.225 45.342 45.100 0.027 0.000 0.682 68 G HN 0.437 nan 8.290 nan 0.000 0.522 69 S N -0.215 115.507 115.700 0.036 0.000 2.614 69 S HA 0.667 5.086 4.470 -0.084 0.000 0.265 69 S C 1.120 175.750 174.600 0.050 0.000 1.303 69 S CA -0.012 58.212 58.200 0.040 0.000 1.000 69 S CB 1.548 64.774 63.200 0.043 0.000 0.935 69 S HN 1.237 nan 8.310 nan 0.000 0.551 70 G N 0.203 109.035 108.800 0.053 0.000 2.588 70 G HA2 0.467 4.377 3.960 -0.084 0.000 0.281 70 G HA3 0.467 4.377 3.960 -0.084 0.000 0.281 70 G C -0.777 174.198 174.900 0.126 0.000 1.236 70 G CA -0.560 44.584 45.100 0.072 0.000 0.969 70 G HN 0.575 nan 8.290 nan 0.000 0.504 71 T N 0.736 115.410 114.554 0.199 0.000 2.743 71 T HA 0.558 4.858 4.350 -0.084 0.000 0.292 71 T C 0.530 175.366 174.700 0.227 0.000 0.972 71 T CA -0.052 62.193 62.100 0.241 0.000 0.967 71 T CB 1.193 70.272 68.868 0.352 0.000 0.926 71 T HN 0.793 nan 8.240 nan 0.000 0.459 72 A N 3.930 126.856 122.820 0.177 0.000 2.388 72 A HA 0.751 5.020 4.320 -0.084 0.000 0.257 72 A C -0.186 177.513 177.584 0.192 0.000 1.095 72 A CA -0.382 51.749 52.037 0.157 0.000 0.791 72 A CB -0.231 18.833 19.000 0.108 0.000 1.029 72 A HN 0.862 nan 8.150 nan 0.000 0.489 73 L N -1.103 120.234 121.223 0.190 0.000 2.933 73 L HA 1.022 5.312 4.340 -0.084 0.000 0.271 73 L C -0.143 176.846 176.870 0.198 0.000 1.071 73 L CA -0.014 54.961 54.840 0.225 0.000 0.938 73 L CB 1.084 43.307 42.059 0.274 0.000 1.534 73 L HN 1.364 nan 8.230 nan 0.000 0.396 74 G N -1.732 107.213 108.800 0.240 0.000 2.523 74 G HA2 0.636 4.546 3.960 -0.084 0.000 0.291 74 G HA3 0.636 4.546 3.960 -0.084 0.000 0.291 74 G C -2.575 172.516 174.900 0.318 0.000 1.450 74 G CA 0.001 45.207 45.100 0.176 0.000 0.790 74 G HN 1.645 nan 8.290 nan 0.000 0.496 75 W N -0.857 120.479 121.300 0.061 0.000 3.005 75 W HA 0.790 5.401 4.660 -0.081 0.000 0.343 75 W C -1.146 175.438 176.519 0.108 0.000 1.243 75 W CA -1.150 56.201 57.345 0.010 0.000 1.186 75 W CB 0.909 30.282 29.460 -0.144 0.000 1.453 75 W HN 0.640 nan 8.180 nan 0.000 0.575 76 T N 1.714 116.429 114.554 0.267 0.000 2.876 76 T HA 0.668 4.968 4.350 -0.084 0.000 0.289 76 T C -1.502 173.264 174.700 0.111 0.000 1.014 76 T CA -0.680 61.494 62.100 0.124 0.000 0.986 76 T CB 1.888 70.767 68.868 0.019 0.000 1.021 76 T HN 0.485 nan 8.240 nan 0.000 0.458 77 V N 1.841 121.732 119.914 -0.039 0.000 2.623 77 V HA 0.756 4.826 4.120 -0.084 0.000 0.304 77 V C -0.134 175.576 176.094 -0.641 0.000 1.054 77 V CA -0.983 61.099 62.300 -0.364 0.000 0.882 77 V CB 1.672 33.095 31.823 -0.667 0.000 1.002 77 V HN 1.137 nan 8.190 nan 0.000 0.424 78 A N 3.574 126.098 122.820 -0.494 0.000 2.303 78 A HA 0.689 4.958 4.320 -0.084 0.000 0.317 78 A C -0.785 176.480 177.584 -0.532 0.000 1.149 78 A CA -0.440 51.342 52.037 -0.425 0.000 0.822 78 A CB 0.478 19.391 19.000 -0.146 0.000 1.131 78 A HN 0.924 nan 8.150 nan 0.000 0.493 79 W N 1.946 123.199 121.300 -0.078 0.000 1.705 79 W HA 0.437 5.047 4.660 -0.084 0.000 0.361 79 W C 0.560 177.138 176.519 0.097 0.000 0.690 79 W CA -0.158 57.096 57.345 -0.151 0.000 1.989 79 W CB 0.240 29.551 29.460 -0.249 0.000 1.903 79 W HN 0.658 nan 8.180 nan 0.000 0.364 80 K N 2.714 123.320 120.400 0.342 0.000 2.482 80 K HA 0.369 4.639 4.320 -0.084 0.000 0.251 80 K C -0.491 176.269 176.600 0.268 0.000 0.936 80 K CA -0.526 55.922 56.287 0.269 0.000 0.791 80 K CB 1.071 33.640 32.500 0.115 0.000 1.213 80 K HN 0.175 nan 8.250 nan 0.000 0.428 81 N N 1.593 120.397 118.700 0.174 0.000 3.343 81 N HA 0.239 4.929 4.740 -0.084 0.000 0.330 81 N C -0.124 175.372 175.510 -0.023 0.000 1.560 81 N CA -0.795 52.277 53.050 0.036 0.000 0.752 81 N CB 0.052 38.475 38.487 -0.107 0.000 1.863 81 N HN 0.455 nan 8.380 nan 0.000 0.636 82 N N -1.212 117.413 118.700 -0.125 0.000 2.520 82 N HA -0.038 4.652 4.740 -0.084 0.000 0.185 82 N C 0.060 175.246 175.510 -0.540 0.000 1.068 82 N CA 1.009 53.834 53.050 -0.376 0.000 0.911 82 N CB -0.158 37.979 38.487 -0.584 0.000 0.961 82 N HN 0.508 nan 8.380 nan 0.000 0.446 83 Y N -0.305 119.985 120.300 -0.016 0.000 2.467 83 Y HA 0.269 4.769 4.550 -0.084 0.000 0.259 83 Y C 0.542 176.451 175.900 0.016 0.000 1.084 83 Y CA -0.298 57.800 58.100 -0.004 0.000 1.275 83 Y CB 0.649 39.099 38.460 -0.016 0.000 1.208 83 Y HN -0.094 nan 8.280 nan 0.000 0.511 84 R N -0.628 119.968 120.500 0.161 0.000 2.752 84 R HA 0.525 4.814 4.340 -0.084 0.000 0.271 84 R C -1.769 174.593 176.300 0.103 0.000 1.026 84 R CA -1.051 55.124 56.100 0.126 0.000 0.901 84 R CB 0.793 31.189 30.300 0.161 0.000 1.243 84 R HN -0.198 nan 8.270 nan 0.000 0.463 85 N N -0.467 118.244 118.700 0.019 0.000 2.572 85 N HA 0.342 5.032 4.740 -0.084 0.000 0.287 85 N C -1.173 174.197 175.510 -0.234 0.000 1.136 85 N CA -0.359 52.635 53.050 -0.094 0.000 0.900 85 N CB 2.179 40.534 38.487 -0.219 0.000 1.484 85 N HN 0.774 nan 8.380 nan 0.000 0.526 86 A N 2.076 124.858 122.820 -0.064 0.000 2.275 86 A HA 0.182 4.452 4.320 -0.084 0.000 0.212 86 A C 0.016 177.618 177.584 0.030 0.000 1.201 86 A CA 0.181 52.198 52.037 -0.033 0.000 0.843 86 A CB -0.463 18.555 19.000 0.031 0.000 0.873 86 A HN 0.780 nan 8.150 nan 0.000 0.492 87 H N 0.146 119.276 119.070 0.099 0.000 2.819 87 H HA -0.141 4.365 4.556 -0.084 0.000 0.315 87 H C 0.168 175.536 175.328 0.067 0.000 1.242 87 H CA 0.701 56.788 56.048 0.066 0.000 1.157 87 H CB -2.038 27.747 29.762 0.038 0.000 1.451 87 H HN 0.888 nan 8.280 nan 0.000 0.430 88 S N -1.725 114.094 115.700 0.198 0.000 2.643 88 S HA 0.939 5.359 4.470 -0.084 0.000 0.270 88 S C -0.821 173.881 174.600 0.171 0.000 1.166 88 S CA -0.384 57.927 58.200 0.185 0.000 0.815 88 S CB 3.084 66.401 63.200 0.195 0.000 1.139 88 S HN 1.062 nan 8.310 nan 0.000 0.472 89 A N 0.412 123.301 122.820 0.114 0.000 2.589 89 A HA 0.827 5.097 4.320 -0.084 0.000 0.296 89 A C -0.743 176.813 177.584 -0.048 0.000 1.062 89 A CA -0.670 51.332 52.037 -0.057 0.000 0.686 89 A CB 1.576 20.523 19.000 -0.088 0.000 1.282 89 A HN 0.909 nan 8.150 nan 0.000 0.404 90 T N 1.767 116.213 114.554 -0.181 0.000 2.876 90 T HA 0.749 5.049 4.350 -0.084 0.000 0.289 90 T C -0.249 174.176 174.700 -0.459 0.000 1.014 90 T CA -0.046 61.836 62.100 -0.364 0.000 0.986 90 T CB 1.583 70.076 68.868 -0.625 0.000 1.021 90 T HN 1.111 nan 8.240 nan 0.000 0.458 91 T N 0.144 114.417 114.554 -0.468 0.000 2.807 91 T HA 0.622 4.922 4.350 -0.084 0.000 0.279 91 T C -0.974 173.420 174.700 -0.510 0.000 0.993 91 T CA -0.857 61.031 62.100 -0.353 0.000 0.970 91 T CB 1.083 69.839 68.868 -0.187 0.000 0.950 91 T HN 0.516 nan 8.240 nan 0.000 0.441 92 W N 1.611 122.564 121.300 -0.579 0.000 2.478 92 W HA 0.612 5.225 4.660 -0.079 0.000 0.318 92 W C -0.004 176.213 176.519 -0.503 0.000 1.062 92 W CA -0.845 56.108 57.345 -0.653 0.000 1.210 92 W CB 2.175 30.789 29.460 -1.410 0.000 1.325 92 W HN 0.664 nan 8.180 nan 0.000 0.496 93 S N 1.462 117.131 115.700 -0.052 0.000 2.614 93 S HA 0.823 5.242 4.470 -0.084 0.000 0.288 93 S C -0.105 174.534 174.600 0.065 0.000 1.137 93 S CA -0.020 58.177 58.200 -0.004 0.000 0.992 93 S CB 1.282 64.474 63.200 -0.014 0.000 1.026 93 S HN 0.775 nan 8.310 nan 0.000 0.486 94 G N 2.882 111.743 108.800 0.101 0.000 2.474 94 G HA2 0.533 4.443 3.960 -0.084 0.000 0.234 94 G HA3 0.533 4.443 3.960 -0.084 0.000 0.234 94 G C -2.164 172.829 174.900 0.154 0.000 1.204 94 G CA -0.626 44.556 45.100 0.136 0.000 0.939 94 G HN 0.816 nan 8.290 nan 0.000 0.491 95 Q N -1.370 118.533 119.800 0.172 0.000 2.418 95 Q HA 0.609 4.898 4.340 -0.084 0.000 0.282 95 Q C -1.936 174.187 176.000 0.205 0.000 1.044 95 Q CA -1.060 54.850 55.803 0.180 0.000 0.813 95 Q CB 2.679 31.497 28.738 0.133 0.000 1.428 95 Q HN 0.747 nan 8.270 nan 0.000 0.402 96 Y N 1.166 121.519 120.300 0.089 0.000 2.326 96 Y HA 0.581 5.080 4.550 -0.084 0.000 0.337 96 Y C -1.479 174.480 175.900 0.098 0.000 1.023 96 Y CA -0.618 57.524 58.100 0.070 0.000 1.143 96 Y CB 1.359 39.838 38.460 0.031 0.000 1.183 96 Y HN 0.510 nan 8.280 nan 0.000 0.485 97 V N 7.541 127.111 119.914 -0.573 0.000 2.444 97 V HA 0.512 4.582 4.120 -0.084 0.000 0.294 97 V C 0.657 176.345 176.094 -0.677 0.000 1.022 97 V CA -0.239 61.766 62.300 -0.491 0.000 0.850 97 V CB 1.056 32.783 31.823 -0.160 0.000 0.992 97 V HN 1.087 nan 8.190 nan 0.000 0.426 98 G N 2.904 111.379 108.800 -0.542 0.000 2.529 98 G HA2 0.596 4.506 3.960 -0.084 0.000 0.234 98 G HA3 0.596 4.506 3.960 -0.084 0.000 0.234 98 G C 0.549 175.401 174.900 -0.079 0.000 1.527 98 G CA 0.408 45.350 45.100 -0.263 0.000 1.062 98 G HN 1.704 nan 8.290 nan 0.000 0.558 99 G N -2.230 106.570 108.800 0.000 0.000 2.725 99 G HA2 0.281 4.191 3.960 -0.084 0.000 0.220 99 G HA3 0.281 4.191 3.960 -0.084 0.000 0.220 99 G C 1.038 175.953 174.900 0.025 0.000 1.357 99 G CA 0.828 45.936 45.100 0.013 0.000 0.866 99 G HN 1.686 nan 8.290 nan 0.000 0.548 100 A N -0.615 122.216 122.820 0.018 0.000 1.930 100 A HA 0.371 4.641 4.320 -0.084 0.000 0.215 100 A C 1.564 179.159 177.584 0.020 0.000 1.176 100 A CA 2.230 54.276 52.037 0.014 0.000 0.632 100 A CB -0.197 18.808 19.000 0.008 0.000 0.819 100 A HN 1.545 nan 8.150 nan 0.000 0.445 101 E N 0.932 121.146 120.200 0.024 0.000 1.979 101 E HA 0.484 4.784 4.350 -0.084 0.000 0.285 101 E C -0.234 176.399 176.600 0.055 0.000 1.188 101 E CA 0.090 56.514 56.400 0.040 0.000 1.214 101 E CB -0.480 29.241 29.700 0.035 0.000 1.210 101 E HN 0.382 nan 8.360 nan 0.000 0.477 102 A N 4.205 127.074 122.820 0.081 0.000 2.320 102 A HA 0.679 4.949 4.320 -0.084 0.000 0.287 102 A C -0.436 177.329 177.584 0.302 0.000 1.181 102 A CA -0.628 51.492 52.037 0.139 0.000 0.831 102 A CB 0.315 19.437 19.000 0.204 0.000 1.102 102 A HN 0.577 nan 8.150 nan 0.000 0.513 103 R N 1.309 121.977 120.500 0.281 0.000 2.799 103 R HA 0.748 5.038 4.340 -0.084 0.000 0.270 103 R C -1.346 175.129 176.300 0.292 0.000 1.010 103 R CA -0.641 55.694 56.100 0.391 0.000 0.916 103 R CB 1.084 31.533 30.300 0.247 0.000 1.228 103 R HN 0.474 nan 8.270 nan 0.000 0.469 104 I N 1.813 122.559 120.570 0.293 0.000 2.382 104 I HA 0.352 4.472 4.170 -0.084 0.000 0.286 104 I C -0.732 175.582 176.117 0.328 0.000 1.002 104 I CA -0.957 60.485 61.300 0.237 0.000 1.135 104 I CB 1.556 39.615 38.000 0.098 0.000 1.288 104 I HN 0.439 nan 8.210 nan 0.000 0.448 105 N N 5.212 124.060 118.700 0.246 0.000 2.434 105 N HA 0.441 5.130 4.740 -0.084 0.000 0.272 105 N C -0.155 175.508 175.510 0.254 0.000 1.040 105 N CA -0.144 53.042 53.050 0.227 0.000 0.956 105 N CB 2.037 40.612 38.487 0.147 0.000 1.108 105 N HN 0.670 nan 8.380 nan 0.000 0.481 106 T N -1.117 113.617 114.554 0.299 0.000 2.838 106 T HA 0.531 4.831 4.350 -0.084 0.000 0.292 106 T C -0.665 174.196 174.700 0.270 0.000 1.113 106 T CA -0.850 61.429 62.100 0.298 0.000 1.008 106 T CB 2.165 71.294 68.868 0.435 0.000 1.259 106 T HN 0.324 nan 8.240 nan 0.000 0.520 107 Q N 0.158 120.076 119.800 0.196 0.000 2.372 107 Q HA 0.653 4.942 4.340 -0.084 0.000 0.273 107 Q C -1.507 174.517 176.000 0.041 0.000 1.078 107 Q CA -0.932 54.933 55.803 0.104 0.000 0.806 107 Q CB 2.480 31.224 28.738 0.011 0.000 1.332 107 Q HN 0.761 nan 8.270 nan 0.000 0.435 108 F N -0.475 119.388 119.950 -0.145 0.000 2.618 108 F HA 0.818 5.296 4.527 -0.083 0.000 0.332 108 F C -1.509 174.118 175.800 -0.288 0.000 1.061 108 F CA -1.291 56.486 58.000 -0.371 0.000 0.974 108 F CB 1.143 39.727 39.000 -0.693 0.000 1.310 108 F HN 0.295 nan 8.300 nan 0.000 0.491 109 L N 2.990 124.150 121.223 -0.105 0.000 2.406 109 L HA 0.488 4.777 4.340 -0.084 0.000 0.272 109 L C -1.554 175.287 176.870 -0.048 0.000 0.980 109 L CA -0.950 53.832 54.840 -0.095 0.000 0.831 109 L CB 1.932 43.920 42.059 -0.120 0.000 1.253 109 L HN 0.662 nan 8.230 nan 0.000 0.406 110 L N 3.339 124.579 121.223 0.028 0.000 2.319 110 L HA 0.658 4.947 4.340 -0.084 0.000 0.281 110 L C -0.527 176.335 176.870 -0.013 0.000 1.005 110 L CA 0.254 55.098 54.840 0.007 0.000 0.828 110 L CB 1.685 43.774 42.059 0.050 0.000 1.227 110 L HN 0.470 nan 8.230 nan 0.000 0.415 111 T N 3.157 117.701 114.554 -0.016 0.000 2.807 111 T HA 0.649 4.949 4.350 -0.084 0.000 0.279 111 T C -0.395 174.307 174.700 0.003 0.000 0.993 111 T CA -0.553 61.535 62.100 -0.020 0.000 0.970 111 T CB 1.322 70.173 68.868 -0.029 0.000 0.950 111 T HN 0.655 nan 8.240 nan 0.000 0.441 112 S N 1.417 117.110 115.700 -0.012 0.000 2.509 112 S HA 0.683 5.103 4.470 -0.084 0.000 0.297 112 S C 0.721 175.313 174.600 -0.013 0.000 1.118 112 S CA -1.068 57.135 58.200 0.005 0.000 1.074 112 S CB 1.508 64.702 63.200 -0.010 0.000 1.038 112 S HN 0.939 nan 8.310 nan 0.000 0.498 113 G N 1.683 110.485 108.800 0.004 0.000 2.398 113 G HA2 0.470 4.380 3.960 -0.084 0.000 0.246 113 G HA3 0.470 4.380 3.960 -0.084 0.000 0.246 113 G C -0.002 174.868 174.900 -0.050 0.000 1.289 113 G CA -0.185 44.898 45.100 -0.028 0.000 0.869 113 G HN 0.836 nan 8.290 nan 0.000 0.543 114 T N -1.666 112.853 114.554 -0.058 0.000 2.843 114 T HA 0.670 4.970 4.350 -0.084 0.000 0.302 114 T C 0.188 174.856 174.700 -0.052 0.000 1.232 114 T CA -0.367 61.693 62.100 -0.066 0.000 1.009 114 T CB 1.357 70.170 68.868 -0.092 0.000 1.254 114 T HN 0.839 nan 8.240 nan 0.000 0.504 115 T N -0.281 114.246 114.554 -0.046 0.000 2.898 115 T HA 0.291 4.590 4.350 -0.084 0.000 0.301 115 T C 1.016 175.708 174.700 -0.013 0.000 1.049 115 T CA -0.397 61.687 62.100 -0.026 0.000 1.095 115 T CB 0.510 69.368 68.868 -0.015 0.000 0.976 115 T HN 0.703 nan 8.240 nan 0.000 0.539 116 E N 1.319 121.520 120.200 0.002 0.000 2.219 116 E HA -0.077 4.223 4.350 -0.084 0.000 0.198 116 E C 2.237 178.868 176.600 0.051 0.000 0.998 116 E CA 1.341 57.753 56.400 0.020 0.000 0.818 116 E CB -0.673 29.040 29.700 0.021 0.000 0.741 116 E HN 0.810 nan 8.360 nan 0.000 0.477 117 A N 0.838 123.691 122.820 0.054 0.000 2.067 117 A HA -0.087 4.183 4.320 -0.084 0.000 0.219 117 A C 1.455 179.136 177.584 0.161 0.000 1.158 117 A CA 1.064 53.164 52.037 0.105 0.000 0.661 117 A CB 0.020 19.069 19.000 0.082 0.000 0.801 117 A HN 0.093 nan 8.150 nan 0.000 0.452 118 N N -0.919 117.799 118.700 0.030 0.000 2.204 118 N HA 0.276 4.966 4.740 -0.084 0.000 0.219 118 N C 1.274 176.591 175.510 -0.322 0.000 1.151 118 N CA 0.714 53.667 53.050 -0.162 0.000 0.867 118 N CB 0.456 38.846 38.487 -0.161 0.000 1.043 118 N HN 0.377 nan 8.380 nan 0.000 0.516 119 A N 1.075 123.833 122.820 -0.105 0.000 1.972 119 A HA -0.119 4.150 4.320 -0.084 0.000 0.219 119 A C 1.896 179.429 177.584 -0.085 0.000 1.169 119 A CA 0.818 52.807 52.037 -0.079 0.000 0.635 119 A CB -0.888 18.121 19.000 0.015 0.000 0.810 119 A HN 0.621 nan 8.150 nan 0.000 0.446 120 W N 1.143 122.436 121.300 -0.012 0.000 2.421 120 W HA -0.096 4.559 4.660 -0.007 0.000 0.270 120 W C 0.550 177.060 176.519 -0.014 0.000 1.233 120 W CA 1.140 58.477 57.345 -0.014 0.000 1.226 120 W CB -0.458 28.994 29.460 -0.012 0.000 1.121 120 W HN 0.497 nan 8.180 nan 0.000 0.579 121 K N 0.965 120.840 120.400 -0.876 0.000 3.045 121 K HA 0.315 4.585 4.320 -0.084 0.000 0.211 121 K C 0.746 177.089 176.600 -0.429 0.000 1.141 121 K CA 0.335 56.169 56.287 -0.755 0.000 1.036 121 K CB 0.173 31.826 32.500 -1.413 0.000 0.851 121 K HN -0.053 nan 8.250 nan 0.000 0.462 122 S N -1.115 114.428 115.700 -0.262 0.000 2.517 122 S HA 0.076 4.496 4.470 -0.084 0.000 0.214 122 S C 0.301 174.838 174.600 -0.105 0.000 0.991 122 S CA -0.247 57.852 58.200 -0.168 0.000 0.906 122 S CB 0.071 63.197 63.200 -0.125 0.000 0.789 122 S HN 0.208 nan 8.310 nan 0.000 0.513 123 T N 2.519 117.019 114.554 -0.090 0.000 2.841 123 T HA 0.605 4.904 4.350 -0.084 0.000 0.285 123 T C -0.731 173.932 174.700 -0.063 0.000 0.991 123 T CA -0.574 61.488 62.100 -0.064 0.000 0.966 123 T CB 1.616 70.452 68.868 -0.054 0.000 0.962 123 T HN 0.170 nan 8.240 nan 0.000 0.438 124 L N 2.630 123.822 121.223 -0.052 0.000 2.360 124 L HA 0.852 5.142 4.340 -0.084 0.000 0.271 124 L C -0.222 176.566 176.870 -0.138 0.000 1.057 124 L CA -1.049 53.755 54.840 -0.059 0.000 0.803 124 L CB 1.650 43.711 42.059 0.002 0.000 1.207 124 L HN 0.344 nan 8.230 nan 0.000 0.445 125 V N 0.865 120.639 119.914 -0.234 0.000 2.876 125 V HA 0.989 5.059 4.120 -0.084 0.000 0.312 125 V C -0.282 175.407 176.094 -0.674 0.000 1.085 125 V CA 0.173 62.198 62.300 -0.457 0.000 0.945 125 V CB 1.869 33.524 31.823 -0.279 0.000 1.017 125 V HN 0.869 nan 8.190 nan 0.000 0.428 126 G N 3.712 111.759 108.800 -1.256 0.000 2.634 126 G HA2 0.697 4.607 3.960 -0.084 0.000 0.309 126 G HA3 0.697 4.607 3.960 -0.084 0.000 0.309 126 G C -1.561 172.948 174.900 -0.652 0.000 1.299 126 G CA -0.040 44.466 45.100 -0.990 0.000 0.798 126 G HN 1.576 nan 8.290 nan 0.000 0.490 127 H N -1.738 117.280 119.070 -0.087 0.000 2.985 127 H HA 0.860 5.365 4.556 -0.085 0.000 0.360 127 H C -1.799 173.701 175.328 0.287 0.000 1.221 127 H CA -0.892 55.235 56.048 0.132 0.000 1.121 127 H CB 2.838 32.624 29.762 0.040 0.000 1.854 127 H HN 0.542 nan 8.280 nan 0.000 0.551 128 D N -0.516 120.098 120.400 0.357 0.000 2.654 128 D HA 0.422 5.012 4.640 -0.084 0.000 0.231 128 D C -1.228 175.102 176.300 0.050 0.000 1.239 128 D CA -0.352 53.737 54.000 0.148 0.000 0.790 128 D CB 2.836 43.696 40.800 0.100 0.000 1.480 128 D HN 0.708 nan 8.370 nan 0.000 0.442 129 T N 1.672 116.151 114.554 -0.126 0.000 2.881 129 T HA 0.581 4.881 4.350 -0.084 0.000 0.290 129 T C -0.827 173.776 174.700 -0.162 0.000 1.000 129 T CA -0.399 61.676 62.100 -0.041 0.000 0.978 129 T CB 0.411 69.334 68.868 0.091 0.000 0.997 129 T HN 0.110 nan 8.240 nan 0.000 0.443 130 F N 2.019 122.159 119.950 0.317 0.000 2.480 130 F HA 0.688 5.165 4.527 -0.084 0.000 0.329 130 F C 1.041 177.132 175.800 0.485 0.000 1.091 130 F CA -0.780 57.445 58.000 0.375 0.000 0.972 130 F CB 1.992 41.218 39.000 0.375 0.000 1.150 130 F HN 0.542 nan 8.300 nan 0.000 0.467 131 T N -1.857 113.070 114.554 0.621 0.000 2.916 131 T HA 0.404 4.704 4.350 -0.084 0.000 0.292 131 T C 0.385 175.218 174.700 0.222 0.000 1.064 131 T CA -0.971 61.399 62.100 0.450 0.000 1.011 131 T CB 2.073 71.087 68.868 0.244 0.000 1.152 131 T HN 0.615 nan 8.240 nan 0.000 0.510 132 K N -0.056 120.273 120.400 -0.119 0.000 2.366 132 K HA 0.209 4.479 4.320 -0.084 0.000 0.198 132 K C 0.816 177.391 176.600 -0.043 0.000 1.044 132 K CA 0.610 56.691 56.287 -0.343 0.000 0.973 132 K CB -0.105 32.123 32.500 -0.454 0.000 0.767 132 K HN 0.601 nan 8.250 nan 0.000 0.475 133 V N 0.000 119.905 119.914 -0.016 0.000 2.409 133 V HA 0.000 4.070 4.120 -0.084 0.000 0.244 133 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 133 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556