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 1swq_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV 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 3.956 3.960 -0.007 0.000 0.244 16 G C 0.000 174.826 174.900 -0.124 0.000 0.946 16 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 17 I N 1.723 122.075 120.570 -0.364 0.000 2.400 17 I HA 0.067 4.233 4.170 -0.007 0.000 0.248 17 I C 1.232 177.372 176.117 0.039 0.000 1.109 17 I CA 0.823 61.994 61.300 -0.214 0.000 1.425 17 I CB -0.177 37.478 38.000 -0.574 0.000 1.094 17 I HN -0.053 nan 8.210 nan 0.000 0.425 18 T N 1.950 116.432 114.554 -0.121 0.000 2.908 18 T HA 0.383 4.729 4.350 -0.007 0.000 0.301 18 T C 0.338 174.971 174.700 -0.112 0.000 1.019 18 T CA 0.932 62.967 62.100 -0.109 0.000 1.152 18 T CB 0.484 69.281 68.868 -0.119 0.000 0.966 18 T HN 0.692 nan 8.240 nan 0.000 0.540 19 G N 2.776 111.487 108.800 -0.148 0.000 2.302 19 G HA2 0.186 4.142 3.960 -0.007 0.000 0.264 19 G HA3 0.186 4.142 3.960 -0.007 0.000 0.264 19 G C -0.860 173.823 174.900 -0.361 0.000 1.335 19 G CA -0.860 44.078 45.100 -0.269 0.000 0.982 19 G HN 0.692 nan 8.290 nan 0.000 0.473 20 T N 0.695 114.929 114.554 -0.533 0.000 2.794 20 T HA 0.614 4.960 4.350 -0.007 0.000 0.280 20 T C -1.185 172.951 174.700 -0.941 0.000 0.987 20 T CA 0.195 61.914 62.100 -0.635 0.000 0.993 20 T CB 0.953 69.525 68.868 -0.493 0.000 0.939 20 T HN 0.455 nan 8.240 nan 0.000 0.449 21 W N 1.990 122.716 121.300 -0.956 0.000 2.761 21 W HA 0.645 5.301 4.660 -0.007 0.000 0.340 21 W C -1.131 175.059 176.519 -0.548 0.000 1.072 21 W CA -0.850 56.048 57.345 -0.744 0.000 1.215 21 W CB 1.266 30.057 29.460 -1.115 0.000 1.420 21 W HN 0.570 nan 8.180 nan 0.000 0.519 22 Y N 2.394 122.889 120.300 0.325 0.000 2.462 22 Y HA 0.325 4.870 4.550 -0.008 0.000 0.346 22 Y C 0.499 176.612 175.900 0.355 0.000 0.976 22 Y CA -1.221 57.050 58.100 0.285 0.000 1.044 22 Y CB 1.394 39.923 38.460 0.116 0.000 1.230 22 Y HN 0.422 nan 8.280 nan 0.000 0.455 23 N N 0.368 119.305 118.700 0.394 0.000 2.604 23 N HA 0.172 4.907 4.740 -0.007 0.000 0.297 23 N C 0.022 175.610 175.510 0.131 0.000 1.266 23 N CA -0.681 52.422 53.050 0.089 0.000 0.961 23 N CB 0.613 38.999 38.487 -0.168 0.000 1.166 23 N HN 0.731 nan 8.380 nan 0.000 0.601 24 Q N -0.677 119.165 119.800 0.070 0.000 2.432 24 Q HA 0.193 4.528 4.340 -0.007 0.000 0.205 24 Q C 0.559 176.603 176.000 0.073 0.000 0.945 24 Q CA 0.695 56.541 55.803 0.072 0.000 0.924 24 Q CB -0.124 28.651 28.738 0.061 0.000 1.016 24 Q HN 0.522 nan 8.270 nan 0.000 0.503 25 L N -0.769 120.506 121.223 0.087 0.000 2.728 25 L HA 0.400 4.735 4.340 -0.007 0.000 0.235 25 L C 1.086 178.019 176.870 0.104 0.000 1.197 25 L CA 0.206 55.098 54.840 0.086 0.000 0.992 25 L CB -0.011 42.099 42.059 0.084 0.000 1.263 25 L HN 0.269 nan 8.230 nan 0.000 0.484 26 G N -0.977 107.895 108.800 0.120 0.000 2.299 26 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.237 26 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.237 26 G C 0.532 175.543 174.900 0.186 0.000 1.027 26 G CA 0.179 45.359 45.100 0.133 0.000 0.619 26 G HN 0.344 nan 8.290 nan 0.000 0.513 27 S N 1.605 117.420 115.700 0.192 0.000 2.573 27 S HA 0.435 4.900 4.470 -0.007 0.000 0.297 27 S C 0.461 175.133 174.600 0.119 0.000 1.280 27 S CA 1.125 59.423 58.200 0.164 0.000 1.061 27 S CB 0.847 64.214 63.200 0.278 0.000 0.812 27 S HN 0.634 nan 8.310 nan 0.000 0.500 28 T N 4.137 118.645 114.554 -0.077 0.000 2.856 28 T HA 0.612 4.958 4.350 -0.007 0.000 0.283 28 T C -0.658 173.838 174.700 -0.340 0.000 1.008 28 T CA -0.499 61.500 62.100 -0.167 0.000 0.997 28 T CB 0.694 69.490 68.868 -0.120 0.000 0.992 28 T HN 0.492 nan 8.240 nan 0.000 0.454 29 F N 2.262 121.928 119.950 -0.472 0.000 2.562 29 F HA 0.757 5.280 4.527 -0.006 0.000 0.319 29 F C -1.649 173.941 175.800 -0.350 0.000 1.154 29 F CA -1.473 56.232 58.000 -0.493 0.000 0.931 29 F CB 0.755 39.357 39.000 -0.663 0.000 1.198 29 F HN 0.401 nan 8.300 nan 0.000 0.444 30 I N 6.489 126.947 120.570 -0.187 0.000 2.330 30 I HA 0.579 4.745 4.170 -0.007 0.000 0.289 30 I C -0.515 175.516 176.117 -0.143 0.000 1.001 30 I CA -1.243 59.928 61.300 -0.215 0.000 1.193 30 I CB 1.534 39.435 38.000 -0.165 0.000 1.345 30 I HN 0.651 nan 8.210 nan 0.000 0.461 31 V N 1.727 121.538 119.914 -0.172 0.000 2.864 31 V HA 0.705 4.821 4.120 -0.007 0.000 0.314 31 V C -0.178 175.839 176.094 -0.128 0.000 1.073 31 V CA -0.430 61.785 62.300 -0.142 0.000 0.956 31 V CB 1.807 33.524 31.823 -0.177 0.000 1.023 31 V HN 0.665 nan 8.190 nan 0.000 0.435 32 T N 2.580 117.067 114.554 -0.111 0.000 2.812 32 T HA 0.744 5.089 4.350 -0.007 0.000 0.282 32 T C -0.088 174.551 174.700 -0.102 0.000 0.990 32 T CA 0.004 62.045 62.100 -0.098 0.000 0.960 32 T CB 1.501 70.330 68.868 -0.065 0.000 0.948 32 T HN 1.293 nan 8.240 nan 0.000 0.438 33 A N 2.848 125.582 122.820 -0.144 0.000 2.341 33 A HA 0.716 5.032 4.320 -0.007 0.000 0.326 33 A C 0.804 178.401 177.584 0.023 0.000 1.402 33 A CA -0.630 51.298 52.037 -0.182 0.000 0.957 33 A CB -0.099 18.560 19.000 -0.568 0.000 1.151 33 A HN 0.935 nan 8.150 nan 0.000 0.533 34 G N 0.409 109.289 108.800 0.133 0.000 2.537 34 G HA2 0.466 4.421 3.960 -0.007 0.000 0.273 34 G HA3 0.466 4.421 3.960 -0.007 0.000 0.273 34 G C 1.043 176.044 174.900 0.168 0.000 1.189 34 G CA 0.059 45.226 45.100 0.111 0.000 0.881 34 G HN 1.215 nan 8.290 nan 0.000 0.535 35 A N -0.348 122.528 122.820 0.094 0.000 2.172 35 A HA -0.011 4.305 4.320 -0.007 0.000 0.216 35 A C 1.761 179.363 177.584 0.029 0.000 1.154 35 A CA 1.820 53.904 52.037 0.077 0.000 0.701 35 A CB -0.199 18.827 19.000 0.043 0.000 0.789 35 A HN 0.599 nan 8.150 nan 0.000 0.465 36 D N -1.771 118.643 120.400 0.024 0.000 2.349 36 D HA 0.247 4.883 4.640 -0.007 0.000 0.224 36 D C 1.277 177.529 176.300 -0.080 0.000 1.029 36 D CA 1.201 55.189 54.000 -0.020 0.000 0.879 36 D CB -0.087 40.711 40.800 -0.003 0.000 0.906 36 D HN 0.486 nan 8.370 nan 0.000 0.528 37 G N -0.792 107.937 108.800 -0.118 0.000 2.176 37 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.232 37 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.232 37 G C 0.438 175.331 174.900 -0.011 0.000 0.986 37 G CA 0.082 44.950 45.100 -0.387 0.000 0.643 37 G HN 0.612 nan 8.290 nan 0.000 0.522 38 A N 0.087 122.983 122.820 0.127 0.000 2.354 38 A HA 0.763 5.079 4.320 -0.007 0.000 0.269 38 A C -0.247 177.465 177.584 0.215 0.000 1.109 38 A CA 0.024 52.149 52.037 0.146 0.000 0.800 38 A CB 0.875 19.923 19.000 0.079 0.000 1.045 38 A HN 0.865 nan 8.150 nan 0.000 0.489 39 L N 2.261 123.574 121.223 0.150 0.000 2.341 39 L HA 0.711 5.047 4.340 -0.007 0.000 0.278 39 L C 0.374 177.251 176.870 0.010 0.000 1.005 39 L CA 0.352 55.225 54.840 0.055 0.000 0.818 39 L CB 1.769 43.864 42.059 0.061 0.000 1.259 39 L HN 0.938 nan 8.230 nan 0.000 0.418 40 T N 0.187 114.721 114.554 -0.032 0.000 2.956 40 T HA 0.966 5.312 4.350 -0.007 0.000 0.312 40 T C -0.327 174.336 174.700 -0.063 0.000 1.151 40 T CA -0.194 61.885 62.100 -0.034 0.000 1.024 40 T CB 2.122 70.982 68.868 -0.013 0.000 1.140 40 T HN 0.966 nan 8.240 nan 0.000 0.473 41 G N 1.064 109.830 108.800 -0.058 0.000 2.356 41 G HA2 0.615 4.570 3.960 -0.007 0.000 0.281 41 G HA3 0.615 4.570 3.960 -0.007 0.000 0.281 41 G C -0.871 174.012 174.900 -0.028 0.000 1.246 41 G CA -0.095 44.971 45.100 -0.056 0.000 0.889 41 G HN 1.547 nan 8.290 nan 0.000 0.486 42 T N -2.722 111.825 114.554 -0.011 0.000 2.906 42 T HA 0.673 5.019 4.350 -0.007 0.000 0.295 42 T C -1.671 173.087 174.700 0.097 0.000 1.075 42 T CA -0.618 61.511 62.100 0.050 0.000 1.005 42 T CB 2.455 71.350 68.868 0.045 0.000 1.136 42 T HN 0.933 nan 8.240 nan 0.000 0.498 43 Y N 1.444 121.777 120.300 0.055 0.000 2.328 43 Y HA 0.529 5.075 4.550 -0.006 0.000 0.333 43 Y C 0.088 176.143 175.900 0.259 0.000 0.958 43 Y CA -0.694 57.482 58.100 0.127 0.000 1.167 43 Y CB 1.244 39.753 38.460 0.082 0.000 1.151 43 Y HN 1.038 nan 8.280 nan 0.000 0.470 50 A N 1.613 124.354 122.820 -0.132 0.000 1.948 50 A HA -0.243 4.072 4.320 -0.007 0.000 0.220 50 A C 1.584 179.022 177.584 -0.243 0.000 1.177 50 A CA 1.901 53.828 52.037 -0.184 0.000 0.636 50 A CB -0.545 18.290 19.000 -0.275 0.000 0.815 50 A HN 0.779 nan 8.150 nan 0.000 0.449 51 E N 0.609 120.634 120.200 -0.291 0.000 2.409 51 E HA -0.037 4.309 4.350 -0.007 0.000 0.198 51 E C 0.887 177.439 176.600 -0.080 0.000 1.024 51 E CA 1.079 57.351 56.400 -0.214 0.000 0.861 51 E CB -0.718 28.883 29.700 -0.165 0.000 0.788 51 E HN 0.506 nan 8.360 nan 0.000 0.521 52 S N 0.226 115.897 115.700 -0.049 0.000 2.602 52 S HA 0.186 4.652 4.470 -0.007 0.000 0.240 52 S C 0.447 175.097 174.600 0.084 0.000 0.992 52 S CA -0.562 57.692 58.200 0.090 0.000 0.971 52 S CB 0.729 64.028 63.200 0.166 0.000 0.855 52 S HN 0.072 nan 8.310 nan 0.000 0.481 53 R N 1.139 121.545 120.500 -0.157 0.000 2.346 53 R HA 0.543 4.878 4.340 -0.007 0.000 0.311 53 R C -1.718 174.414 176.300 -0.279 0.000 0.983 53 R CA -0.249 55.820 56.100 -0.053 0.000 0.880 53 R CB 0.720 31.012 30.300 -0.014 0.000 1.100 53 R HN 0.192 nan 8.270 nan 0.000 0.453 54 Y N 1.155 121.552 120.300 0.163 0.000 2.581 54 Y HA 0.316 4.863 4.550 -0.006 0.000 0.345 54 Y C -0.101 175.813 175.900 0.024 0.000 1.036 54 Y CA -0.915 57.231 58.100 0.077 0.000 1.042 54 Y CB 1.731 40.190 38.460 -0.001 0.000 1.289 54 Y HN 0.147 nan 8.280 nan 0.000 0.471 55 V N 3.845 123.843 119.914 0.140 0.000 2.583 55 V HA 0.331 4.446 4.120 -0.007 0.000 0.287 55 V C -0.333 175.770 176.094 0.015 0.000 1.051 55 V CA -0.381 61.953 62.300 0.057 0.000 1.010 55 V CB 0.770 32.611 31.823 0.030 0.000 0.988 55 V HN 0.577 nan 8.190 nan 0.000 0.478 56 L N 3.307 124.530 121.223 -0.000 0.000 2.354 56 L HA 1.010 5.346 4.340 -0.007 0.000 0.269 56 L C -0.397 176.473 176.870 -0.000 0.000 1.005 56 L CA -0.052 54.780 54.840 -0.013 0.000 0.819 56 L CB 2.283 44.281 42.059 -0.102 0.000 1.311 56 L HN 0.537 nan 8.230 nan 0.000 0.423 57 T N 0.627 115.212 114.554 0.051 0.000 2.894 57 T HA 0.895 5.240 4.350 -0.007 0.000 0.309 57 T C -0.530 174.247 174.700 0.129 0.000 1.208 57 T CA 0.111 62.246 62.100 0.058 0.000 1.016 57 T CB 1.543 70.435 68.868 0.040 0.000 1.192 57 T HN 1.332 nan 8.240 nan 0.000 0.491 58 G N 2.329 111.207 108.800 0.131 0.000 2.570 58 G HA2 0.683 4.638 3.960 -0.007 0.000 0.310 58 G HA3 0.683 4.638 3.960 -0.007 0.000 0.310 58 G C -2.043 172.951 174.900 0.156 0.000 1.266 58 G CA -0.763 44.443 45.100 0.177 0.000 0.825 58 G HN 0.711 nan 8.290 nan 0.000 0.483 59 R N -0.957 119.653 120.500 0.184 0.000 2.740 59 R HA 0.588 4.923 4.340 -0.007 0.000 0.273 59 R C -1.652 174.801 176.300 0.255 0.000 0.998 59 R CA -0.659 55.544 56.100 0.172 0.000 0.900 59 R CB 1.790 32.137 30.300 0.078 0.000 1.223 59 R HN 0.885 nan 8.270 nan 0.000 0.466 60 Y N -2.109 118.220 120.300 0.048 0.000 2.588 60 Y HA 0.438 4.983 4.550 -0.008 0.000 0.343 60 Y C -0.708 175.214 175.900 0.038 0.000 1.065 60 Y CA -1.614 56.516 58.100 0.050 0.000 1.038 60 Y CB 1.063 39.543 38.460 0.033 0.000 1.297 60 Y HN 0.427 nan 8.280 nan 0.000 0.467 61 D N 1.460 121.824 120.400 -0.060 0.000 2.346 61 D HA 0.087 4.723 4.640 -0.007 0.000 0.260 61 D C 0.736 176.884 176.300 -0.253 0.000 1.252 61 D CA 0.640 54.557 54.000 -0.138 0.000 0.895 61 D CB 0.968 41.784 40.800 0.027 0.000 1.097 61 D HN 0.702 nan 8.370 nan 0.000 0.489 62 S N 2.320 117.766 115.700 -0.424 0.000 2.593 62 S HA 0.256 4.721 4.470 -0.007 0.000 0.217 62 S C 0.740 175.309 174.600 -0.052 0.000 0.966 62 S CA -0.103 57.925 58.200 -0.287 0.000 0.914 62 S CB 0.346 63.341 63.200 -0.342 0.000 0.776 62 S HN 0.458 nan 8.310 nan 0.000 0.523 63 A N 2.458 125.259 122.820 -0.032 0.000 3.370 63 A HA 0.575 4.890 4.320 -0.007 0.000 0.295 63 A C -2.617 174.985 177.584 0.029 0.000 1.030 63 A CA -1.180 50.862 52.037 0.009 0.000 0.883 63 A CB 0.402 19.399 19.000 -0.005 0.000 1.191 63 A HN 0.394 nan 8.150 nan 0.000 0.507 64 P HA 0.456 nan 4.420 nan 0.000 0.274 64 P C 0.452 177.790 177.300 0.063 0.000 1.256 64 P CA -0.027 63.118 63.100 0.075 0.000 0.795 64 P CB 0.793 32.567 31.700 0.123 0.000 1.038 65 A N 0.585 123.441 122.820 0.059 0.000 2.386 65 A HA 0.330 4.646 4.320 -0.007 0.000 0.246 65 A C 0.950 178.567 177.584 0.055 0.000 1.089 65 A CA 0.340 52.406 52.037 0.049 0.000 0.790 65 A CB -0.688 18.338 19.000 0.043 0.000 1.042 65 A HN 0.594 nan 8.150 nan 0.000 0.497 66 T N -0.768 113.813 114.554 0.045 0.000 3.132 66 T HA 0.125 4.471 4.350 -0.007 0.000 0.274 66 T C 0.289 175.012 174.700 0.039 0.000 1.011 66 T CA 0.468 62.596 62.100 0.046 0.000 0.899 66 T CB -0.150 68.743 68.868 0.041 0.000 1.089 66 T HN 0.773 nan 8.240 nan 0.000 0.543 67 D N 1.673 122.095 120.400 0.036 0.000 2.371 67 D HA 0.198 4.833 4.640 -0.007 0.000 0.234 67 D C 1.684 178.002 176.300 0.030 0.000 1.049 67 D CA 0.516 54.534 54.000 0.030 0.000 0.907 67 D CB -0.784 40.032 40.800 0.026 0.000 0.891 67 D HN 0.440 nan 8.370 nan 0.000 0.531 68 G N -0.816 108.005 108.800 0.036 0.000 2.157 68 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.248 68 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.248 68 G C 0.407 175.327 174.900 0.034 0.000 0.979 68 G CA 0.157 45.277 45.100 0.033 0.000 0.650 68 G HN 0.434 nan 8.290 nan 0.000 0.529 69 S N 0.224 115.949 115.700 0.041 0.000 2.576 69 S HA 0.512 4.978 4.470 -0.007 0.000 0.272 69 S C 1.293 175.928 174.600 0.058 0.000 1.352 69 S CA 0.341 58.568 58.200 0.045 0.000 1.021 69 S CB 0.934 64.164 63.200 0.050 0.000 0.887 69 S HN 1.262 nan 8.310 nan 0.000 0.542 70 G N 0.664 109.500 108.800 0.059 0.000 2.588 70 G HA2 0.430 4.385 3.960 -0.007 0.000 0.281 70 G HA3 0.430 4.385 3.960 -0.007 0.000 0.281 70 G C -0.726 174.257 174.900 0.138 0.000 1.236 70 G CA -0.513 44.636 45.100 0.081 0.000 0.969 70 G HN 0.589 nan 8.290 nan 0.000 0.504 71 T N 0.794 115.480 114.554 0.220 0.000 2.743 71 T HA 0.552 4.897 4.350 -0.007 0.000 0.292 71 T C 0.554 175.391 174.700 0.228 0.000 0.972 71 T CA -0.032 62.221 62.100 0.255 0.000 0.967 71 T CB 1.089 70.181 68.868 0.374 0.000 0.926 71 T HN 0.794 nan 8.240 nan 0.000 0.459 72 A N 4.017 126.941 122.820 0.173 0.000 2.425 72 A HA 0.698 5.014 4.320 -0.007 0.000 0.249 72 A C -0.234 177.467 177.584 0.194 0.000 1.084 72 A CA -0.317 51.812 52.037 0.155 0.000 0.781 72 A CB -0.276 18.787 19.000 0.105 0.000 1.019 72 A HN 0.815 nan 8.150 nan 0.000 0.490 73 L N -0.875 120.465 121.223 0.196 0.000 2.720 73 L HA 1.010 5.345 4.340 -0.007 0.000 0.261 73 L C -0.124 176.867 176.870 0.203 0.000 1.046 73 L CA -0.070 54.913 54.840 0.238 0.000 0.886 73 L CB 1.154 43.390 42.059 0.296 0.000 1.493 73 L HN 1.174 nan 8.230 nan 0.000 0.407 74 G N -1.438 107.503 108.800 0.235 0.000 2.677 74 G HA2 0.693 4.649 3.960 -0.007 0.000 0.291 74 G HA3 0.693 4.649 3.960 -0.007 0.000 0.291 74 G C -2.494 172.592 174.900 0.309 0.000 1.435 74 G CA -0.130 45.071 45.100 0.168 0.000 0.826 74 G HN 1.433 nan 8.290 nan 0.000 0.491 75 W N -0.652 120.690 121.300 0.070 0.000 3.025 75 W HA 0.808 5.465 4.660 -0.004 0.000 0.343 75 W C -1.140 175.447 176.519 0.114 0.000 1.246 75 W CA -1.226 56.132 57.345 0.021 0.000 1.178 75 W CB 1.046 30.430 29.460 -0.127 0.000 1.463 75 W HN 0.621 nan 8.180 nan 0.000 0.578 76 T N 1.688 116.413 114.554 0.286 0.000 2.893 76 T HA 0.626 4.972 4.350 -0.007 0.000 0.293 76 T C -1.550 173.229 174.700 0.132 0.000 1.027 76 T CA -0.659 61.527 62.100 0.143 0.000 0.988 76 T CB 1.888 70.779 68.868 0.038 0.000 1.043 76 T HN 0.456 nan 8.240 nan 0.000 0.461 77 V N 2.081 121.987 119.914 -0.014 0.000 2.483 77 V HA 0.738 4.854 4.120 -0.007 0.000 0.297 77 V C -0.088 175.620 176.094 -0.644 0.000 1.027 77 V CA -0.948 61.127 62.300 -0.375 0.000 0.855 77 V CB 1.530 32.918 31.823 -0.725 0.000 0.995 77 V HN 1.118 nan 8.190 nan 0.000 0.424 78 A N 4.096 126.634 122.820 -0.470 0.000 2.301 78 A HA 0.605 4.920 4.320 -0.007 0.000 0.298 78 A C -0.619 176.665 177.584 -0.500 0.000 1.185 78 A CA -0.443 51.351 52.037 -0.404 0.000 0.830 78 A CB 0.271 19.190 19.000 -0.135 0.000 1.112 78 A HN 0.917 nan 8.150 nan 0.000 0.508 79 W N 2.703 123.923 121.300 -0.134 0.000 1.395 79 W HA 0.363 5.019 4.660 -0.007 0.000 0.451 79 W C 0.707 177.273 176.519 0.078 0.000 0.619 79 W CA -0.021 57.181 57.345 -0.238 0.000 2.212 79 W CB 0.090 29.337 29.460 -0.356 0.000 1.537 79 W HN 0.588 nan 8.180 nan 0.000 0.275 80 K N 2.664 123.254 120.400 0.317 0.000 2.427 80 K HA 0.291 4.606 4.320 -0.007 0.000 0.252 80 K C -0.411 176.351 176.600 0.269 0.000 0.931 80 K CA -0.543 55.903 56.287 0.264 0.000 0.793 80 K CB 1.114 33.673 32.500 0.097 0.000 1.211 80 K HN 0.216 nan 8.250 nan 0.000 0.426 81 N N 1.173 119.953 118.700 0.135 0.000 3.343 81 N HA 0.204 4.939 4.740 -0.007 0.000 0.330 81 N C -0.097 175.339 175.510 -0.122 0.000 1.560 81 N CA -0.751 52.283 53.050 -0.027 0.000 0.752 81 N CB 0.120 38.512 38.487 -0.159 0.000 1.863 81 N HN 0.459 nan 8.380 nan 0.000 0.636 82 N N -1.085 117.410 118.700 -0.342 0.000 2.521 82 N HA -0.009 4.727 4.740 -0.007 0.000 0.188 82 N C -0.091 174.955 175.510 -0.773 0.000 1.146 82 N CA 0.802 53.475 53.050 -0.629 0.000 0.893 82 N CB 0.120 38.084 38.487 -0.873 0.000 0.975 82 N HN 0.491 nan 8.380 nan 0.000 0.451 83 Y N -0.160 120.125 120.300 -0.025 0.000 2.430 83 Y HA 0.371 4.917 4.550 -0.008 0.000 0.254 83 Y C 0.727 176.633 175.900 0.011 0.000 1.088 83 Y CA -0.208 57.885 58.100 -0.011 0.000 1.267 83 Y CB 0.815 39.259 38.460 -0.027 0.000 1.204 83 Y HN -0.223 nan 8.280 nan 0.000 0.515 84 R N 0.572 121.149 120.500 0.128 0.000 2.643 84 R HA 0.357 4.692 4.340 -0.007 0.000 0.269 84 R C -1.810 174.549 176.300 0.100 0.000 1.037 84 R CA -0.795 55.383 56.100 0.131 0.000 0.894 84 R CB 1.984 32.413 30.300 0.215 0.000 1.238 84 R HN -0.087 nan 8.270 nan 0.000 0.459 85 N N 0.548 119.257 118.700 0.014 0.000 2.500 85 N HA 0.301 5.037 4.740 -0.007 0.000 0.291 85 N C -0.813 174.538 175.510 -0.265 0.000 1.092 85 N CA -0.208 52.767 53.050 -0.125 0.000 0.890 85 N CB 2.131 40.467 38.487 -0.252 0.000 1.466 85 N HN 0.703 nan 8.380 nan 0.000 0.507 86 A N 2.173 124.929 122.820 -0.105 0.000 2.308 86 A HA 0.178 4.493 4.320 -0.007 0.000 0.217 86 A C -0.048 177.519 177.584 -0.028 0.000 1.216 86 A CA 0.136 52.133 52.037 -0.066 0.000 0.864 86 A CB -0.483 18.518 19.000 0.002 0.000 0.902 86 A HN 0.800 nan 8.150 nan 0.000 0.499 87 H N 0.382 119.517 119.070 0.109 0.000 2.748 87 H HA -0.141 4.410 4.556 -0.008 0.000 0.322 87 H C -0.012 175.363 175.328 0.078 0.000 1.208 87 H CA 0.824 56.918 56.048 0.077 0.000 1.151 87 H CB -2.141 27.651 29.762 0.050 0.000 1.505 87 H HN 0.850 nan 8.280 nan 0.000 0.429 88 S N -1.764 114.049 115.700 0.189 0.000 2.587 88 S HA 0.890 5.356 4.470 -0.007 0.000 0.269 88 S C -0.835 173.903 174.600 0.230 0.000 1.154 88 S CA -0.495 57.820 58.200 0.192 0.000 0.824 88 S CB 2.897 66.196 63.200 0.165 0.000 1.118 88 S HN 1.002 nan 8.310 nan 0.000 0.462 89 A N 0.808 123.719 122.820 0.152 0.000 2.455 89 A HA 0.832 5.148 4.320 -0.007 0.000 0.300 89 A C -0.590 176.998 177.584 0.006 0.000 1.040 89 A CA -0.679 51.358 52.037 0.000 0.000 0.697 89 A CB 1.782 20.754 19.000 -0.047 0.000 1.265 89 A HN 0.826 nan 8.150 nan 0.000 0.407 90 T N 2.111 116.607 114.554 -0.096 0.000 2.823 90 T HA 0.693 5.038 4.350 -0.007 0.000 0.279 90 T C 0.017 174.468 174.700 -0.415 0.000 0.998 90 T CA -0.016 61.884 62.100 -0.334 0.000 0.994 90 T CB 1.259 69.714 68.868 -0.688 0.000 0.960 90 T HN 1.010 nan 8.240 nan 0.000 0.448 91 T N 0.598 114.910 114.554 -0.403 0.000 2.807 91 T HA 0.599 4.945 4.350 -0.007 0.000 0.279 91 T C -0.892 173.562 174.700 -0.411 0.000 0.993 91 T CA -0.879 61.053 62.100 -0.280 0.000 0.970 91 T CB 1.031 69.817 68.868 -0.137 0.000 0.950 91 T HN 0.546 nan 8.240 nan 0.000 0.441 92 W N 1.946 122.909 121.300 -0.562 0.000 2.429 92 W HA 0.546 5.205 4.660 -0.002 0.000 0.314 92 W C 0.103 176.330 176.519 -0.488 0.000 1.062 92 W CA -0.910 56.072 57.345 -0.605 0.000 1.211 92 W CB 2.099 30.774 29.460 -1.308 0.000 1.305 92 W HN 0.673 nan 8.180 nan 0.000 0.476 93 S N 2.136 117.813 115.700 -0.038 0.000 2.478 93 S HA 0.856 5.322 4.470 -0.007 0.000 0.312 93 S C -0.031 174.604 174.600 0.058 0.000 1.094 93 S CA -0.067 58.132 58.200 -0.002 0.000 1.081 93 S CB 1.107 64.304 63.200 -0.006 0.000 1.007 93 S HN 0.733 nan 8.310 nan 0.000 0.475 94 G N 2.863 111.719 108.800 0.093 0.000 2.494 94 G HA2 0.556 4.512 3.960 -0.007 0.000 0.308 94 G HA3 0.556 4.512 3.960 -0.007 0.000 0.308 94 G C -2.165 172.828 174.900 0.155 0.000 1.263 94 G CA -0.762 44.420 45.100 0.137 0.000 0.840 94 G HN 0.803 nan 8.290 nan 0.000 0.479 95 Q N -1.225 118.677 119.800 0.169 0.000 2.379 95 Q HA 0.577 4.913 4.340 -0.007 0.000 0.278 95 Q C -1.893 174.220 176.000 0.188 0.000 1.068 95 Q CA -1.065 54.842 55.803 0.173 0.000 0.816 95 Q CB 2.724 31.539 28.738 0.128 0.000 1.387 95 Q HN 0.704 nan 8.270 nan 0.000 0.413 96 Y N 1.627 121.970 120.300 0.073 0.000 2.336 96 Y HA 0.494 5.039 4.550 -0.008 0.000 0.335 96 Y C -1.361 174.591 175.900 0.085 0.000 1.046 96 Y CA -0.481 57.643 58.100 0.040 0.000 1.198 96 Y CB 1.170 39.634 38.460 0.007 0.000 1.182 96 Y HN 0.484 nan 8.280 nan 0.000 0.502 97 V N 7.897 127.497 119.914 -0.523 0.000 2.349 97 V HA 0.455 4.571 4.120 -0.007 0.000 0.284 97 V C 0.679 176.379 176.094 -0.657 0.000 1.014 97 V CA -0.410 61.616 62.300 -0.456 0.000 0.826 97 V CB 0.744 32.480 31.823 -0.146 0.000 1.009 97 V HN 1.083 nan 8.190 nan 0.000 0.431 98 G N 2.738 111.073 108.800 -0.775 0.000 2.611 98 G HA2 0.678 4.634 3.960 -0.007 0.000 0.273 98 G HA3 0.678 4.634 3.960 -0.007 0.000 0.273 98 G C 0.341 175.184 174.900 -0.095 0.000 1.305 98 G CA 0.430 45.319 45.100 -0.351 0.000 1.010 98 G HN 1.519 nan 8.290 nan 0.000 0.509 99 G N -2.326 106.479 108.800 0.009 0.000 2.343 99 G HA2 0.423 4.379 3.960 -0.007 0.000 0.562 99 G HA3 0.423 4.379 3.960 -0.007 0.000 0.562 99 G C 0.844 175.763 174.900 0.032 0.000 1.269 99 G CA 0.517 45.628 45.100 0.019 0.000 1.011 99 G HN 1.615 nan 8.290 nan 0.000 0.498 100 A N -0.392 122.443 122.820 0.025 0.000 1.858 100 A HA 0.256 4.571 4.320 -0.007 0.000 0.216 100 A C 1.559 179.161 177.584 0.029 0.000 1.190 100 A CA 2.474 54.525 52.037 0.023 0.000 0.617 100 A CB -0.432 18.578 19.000 0.016 0.000 0.827 100 A HN 1.439 nan 8.150 nan 0.000 0.443 101 E N 0.730 120.951 120.200 0.036 0.000 2.110 101 E HA 0.482 4.827 4.350 -0.007 0.000 0.300 101 E C 0.003 176.652 176.600 0.082 0.000 1.278 101 E CA 0.165 56.599 56.400 0.057 0.000 1.365 101 E CB -0.673 29.061 29.700 0.057 0.000 1.283 101 E HN 0.500 nan 8.360 nan 0.000 0.490 102 A N 3.637 126.515 122.820 0.097 0.000 2.540 102 A HA 0.328 4.643 4.320 -0.007 0.000 0.239 102 A C 0.091 177.870 177.584 0.324 0.000 1.061 102 A CA 0.284 52.418 52.037 0.161 0.000 0.758 102 A CB 0.304 19.456 19.000 0.253 0.000 0.991 102 A HN 0.642 nan 8.150 nan 0.000 0.502 103 R N 0.515 121.181 120.500 0.276 0.000 2.774 103 R HA 0.657 4.992 4.340 -0.007 0.000 0.272 103 R C -1.499 174.916 176.300 0.192 0.000 1.000 103 R CA -0.642 55.665 56.100 0.345 0.000 0.906 103 R CB 2.014 32.436 30.300 0.204 0.000 1.227 103 R HN 0.680 nan 8.270 nan 0.000 0.468 104 I N 2.143 122.839 120.570 0.210 0.000 2.410 104 I HA 0.326 4.492 4.170 -0.007 0.000 0.286 104 I C -0.866 175.455 176.117 0.340 0.000 1.009 104 I CA -0.826 60.579 61.300 0.175 0.000 1.111 104 I CB 1.703 39.712 38.000 0.014 0.000 1.262 104 I HN 0.331 nan 8.210 nan 0.000 0.443 105 N N 5.118 123.971 118.700 0.255 0.000 2.419 105 N HA 0.483 5.218 4.740 -0.007 0.000 0.277 105 N C -0.415 175.256 175.510 0.267 0.000 1.006 105 N CA -0.307 52.892 53.050 0.248 0.000 0.923 105 N CB 2.117 40.698 38.487 0.157 0.000 1.140 105 N HN 0.645 nan 8.380 nan 0.000 0.488 106 T N -1.217 113.535 114.554 0.329 0.000 2.906 106 T HA 0.449 4.794 4.350 -0.007 0.000 0.295 106 T C -0.637 174.221 174.700 0.263 0.000 1.075 106 T CA -0.918 61.373 62.100 0.318 0.000 1.005 106 T CB 2.155 71.315 68.868 0.486 0.000 1.136 106 T HN 0.252 nan 8.240 nan 0.000 0.498 107 Q N 1.260 121.150 119.800 0.150 0.000 2.306 107 Q HA 0.508 4.844 4.340 -0.007 0.000 0.265 107 Q C -0.987 175.006 176.000 -0.012 0.000 1.022 107 Q CA -0.919 54.889 55.803 0.009 0.000 0.853 107 Q CB 2.391 31.099 28.738 -0.050 0.000 1.327 107 Q HN 0.851 nan 8.270 nan 0.000 0.449 108 W N 1.951 123.147 121.300 -0.174 0.000 2.962 108 W HA 0.709 5.364 4.660 -0.008 0.000 0.341 108 W C -2.039 174.282 176.519 -0.329 0.000 1.155 108 W CA -1.053 56.035 57.345 -0.430 0.000 1.165 108 W CB 0.788 29.711 29.460 -0.895 0.000 1.435 108 W HN 0.412 nan 8.180 nan 0.000 0.546 109 L N 3.845 125.088 121.223 0.033 0.000 2.349 109 L HA 0.409 4.745 4.340 -0.007 0.000 0.278 109 L C -0.928 175.976 176.870 0.056 0.000 0.996 109 L CA -1.017 53.845 54.840 0.037 0.000 0.825 109 L CB 1.846 43.874 42.059 -0.052 0.000 1.243 109 L HN 0.278 nan 8.230 nan 0.000 0.412 110 L N 3.309 124.625 121.223 0.155 0.000 2.316 110 L HA 0.553 4.888 4.340 -0.007 0.000 0.280 110 L C -0.395 176.497 176.870 0.038 0.000 1.006 110 L CA 0.256 55.125 54.840 0.048 0.000 0.836 110 L CB 1.523 43.593 42.059 0.018 0.000 1.221 110 L HN 0.451 nan 8.230 nan 0.000 0.418 111 T N 3.265 117.830 114.554 0.018 0.000 2.794 111 T HA 0.576 4.921 4.350 -0.007 0.000 0.280 111 T C -0.200 174.523 174.700 0.038 0.000 0.987 111 T CA -0.383 61.729 62.100 0.021 0.000 0.993 111 T CB 1.074 69.948 68.868 0.009 0.000 0.939 111 T HN 0.649 nan 8.240 nan 0.000 0.449 112 S N 1.697 117.418 115.700 0.035 0.000 2.475 112 S HA 0.612 5.077 4.470 -0.007 0.000 0.298 112 S C 0.744 175.371 174.600 0.045 0.000 1.119 112 S CA -0.954 57.276 58.200 0.050 0.000 1.085 112 S CB 1.471 64.692 63.200 0.036 0.000 1.028 112 S HN 0.906 nan 8.310 nan 0.000 0.489 113 G N 2.230 111.069 108.800 0.065 0.000 2.365 113 G HA2 0.440 4.395 3.960 -0.007 0.000 0.249 113 G HA3 0.440 4.395 3.960 -0.007 0.000 0.249 113 G C 0.088 174.999 174.900 0.018 0.000 1.288 113 G CA -0.186 44.936 45.100 0.036 0.000 0.887 113 G HN 0.724 nan 8.290 nan 0.000 0.524 114 T N -1.045 113.512 114.554 0.004 0.000 2.883 114 T HA 0.704 5.049 4.350 -0.007 0.000 0.296 114 T C 0.392 175.086 174.700 -0.010 0.000 1.117 114 T CA -0.266 61.833 62.100 -0.002 0.000 1.006 114 T CB 1.518 70.386 68.868 0.001 0.000 1.191 114 T HN 0.813 nan 8.240 nan 0.000 0.508 115 T N -0.330 114.218 114.554 -0.011 0.000 2.813 115 T HA 0.278 4.624 4.350 -0.007 0.000 0.297 115 T C 0.987 175.682 174.700 -0.008 0.000 1.036 115 T CA -0.265 61.828 62.100 -0.012 0.000 1.044 115 T CB 0.382 69.243 68.868 -0.011 0.000 0.993 115 T HN 0.671 nan 8.240 nan 0.000 0.535 116 E N 1.000 121.195 120.200 -0.008 0.000 2.153 116 E HA 0.001 4.346 4.350 -0.007 0.000 0.194 116 E C 2.341 178.937 176.600 -0.006 0.000 0.988 116 E CA 1.353 57.749 56.400 -0.007 0.000 0.811 116 E CB -0.786 28.910 29.700 -0.007 0.000 0.746 116 E HN 0.794 nan 8.360 nan 0.000 0.466 117 A N 1.026 123.842 122.820 -0.006 0.000 1.972 117 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 117 A C 1.540 179.121 177.584 -0.005 0.000 1.169 117 A CA 1.441 53.474 52.037 -0.005 0.000 0.635 117 A CB -0.100 18.897 19.000 -0.005 0.000 0.810 117 A HN 0.146 nan 8.150 nan 0.000 0.446 118 N N -1.179 117.518 118.700 -0.005 0.000 2.177 118 N HA 0.254 4.990 4.740 -0.007 0.000 0.218 118 N C 1.303 176.810 175.510 -0.004 0.000 1.182 118 N CA 0.714 53.762 53.050 -0.004 0.000 0.882 118 N CB 0.442 38.927 38.487 -0.003 0.000 1.052 118 N HN 0.392 nan 8.380 nan 0.000 0.519 119 A N 1.103 123.920 122.820 -0.004 0.000 2.024 119 A HA -0.048 4.267 4.320 -0.007 0.000 0.220 119 A C 2.304 179.885 177.584 -0.005 0.000 1.164 119 A CA 1.748 53.783 52.037 -0.004 0.000 0.643 119 A CB -0.334 18.663 19.000 -0.005 0.000 0.806 119 A HN 0.273 nan 8.150 nan 0.000 0.451 120 A N 0.363 123.179 122.820 -0.006 0.000 2.019 120 A HA -0.118 4.197 4.320 -0.007 0.000 0.219 120 A C 1.866 179.445 177.584 -0.009 0.000 1.164 120 A CA 1.824 53.855 52.037 -0.008 0.000 0.644 120 A CB -0.360 18.635 19.000 -0.009 0.000 0.805 120 A HN 0.658 nan 8.150 nan 0.000 0.449 121 K N 0.242 120.638 120.400 -0.006 0.000 2.493 121 K HA 0.160 4.476 4.320 -0.007 0.000 0.207 121 K C 0.947 177.546 176.600 -0.002 0.000 1.033 121 K CA 0.793 57.077 56.287 -0.005 0.000 1.161 121 K CB -0.047 32.451 32.500 -0.004 0.000 0.873 121 K HN 0.290 nan 8.250 nan 0.000 0.491 122 S N -1.176 114.523 115.700 -0.001 0.000 2.501 122 S HA 0.038 4.504 4.470 -0.007 0.000 0.220 122 S C 0.238 174.842 174.600 0.007 0.000 0.997 122 S CA -0.145 58.057 58.200 0.004 0.000 0.919 122 S CB -0.020 63.182 63.200 0.003 0.000 0.778 122 S HN 0.181 nan 8.310 nan 0.000 0.523 123 T N 2.551 117.106 114.554 0.002 0.000 2.847 123 T HA 0.560 4.906 4.350 -0.007 0.000 0.291 123 T C -0.686 174.016 174.700 0.003 0.000 0.998 123 T CA -0.568 61.534 62.100 0.004 0.000 0.967 123 T CB 1.391 70.253 68.868 -0.010 0.000 0.954 123 T HN 0.184 nan 8.240 nan 0.000 0.441 124 L N 2.906 124.152 121.223 0.039 0.000 2.357 124 L HA 0.775 5.111 4.340 -0.007 0.000 0.273 124 L C 0.010 176.860 176.870 -0.033 0.000 1.080 124 L CA -0.908 53.960 54.840 0.047 0.000 0.803 124 L CB 1.411 43.573 42.059 0.171 0.000 1.174 124 L HN 0.333 nan 8.230 nan 0.000 0.443 125 V N 1.653 121.419 119.914 -0.246 0.000 2.769 125 V HA 0.987 5.103 4.120 -0.007 0.000 0.312 125 V C -0.116 175.352 176.094 -1.043 0.000 1.061 125 V CA 0.158 62.139 62.300 -0.531 0.000 0.931 125 V CB 1.793 33.420 31.823 -0.327 0.000 1.010 125 V HN 0.862 nan 8.190 nan 0.000 0.433 126 G N 3.781 111.522 108.800 -1.766 0.000 2.634 126 G HA2 0.693 4.649 3.960 -0.007 0.000 0.309 126 G HA3 0.693 4.649 3.960 -0.007 0.000 0.309 126 G C -1.578 172.600 174.900 -1.203 0.000 1.299 126 G CA -0.138 43.982 45.100 -1.633 0.000 0.798 126 G HN 1.498 nan 8.290 nan 0.000 0.490 127 H N -1.651 117.081 119.070 -0.564 0.000 2.961 127 H HA 0.829 5.379 4.556 -0.009 0.000 0.371 127 H C -1.942 173.536 175.328 0.251 0.000 1.190 127 H CA -0.932 55.039 56.048 -0.128 0.000 1.138 127 H CB 2.788 32.501 29.762 -0.082 0.000 1.816 127 H HN 0.352 nan 8.280 nan 0.000 0.551 128 D N 0.901 121.543 120.400 0.402 0.000 2.857 128 D HA 0.366 5.002 4.640 -0.007 0.000 0.227 128 D C -0.875 175.538 176.300 0.188 0.000 1.192 128 D CA -0.443 53.722 54.000 0.276 0.000 0.857 128 D CB 2.815 43.812 40.800 0.329 0.000 1.645 128 D HN 0.656 nan 8.370 nan 0.000 0.482 129 T N 1.949 116.522 114.554 0.033 0.000 2.792 129 T HA 0.495 4.841 4.350 -0.007 0.000 0.280 129 T C -0.487 174.205 174.700 -0.014 0.000 0.990 129 T CA -0.412 61.751 62.100 0.104 0.000 0.960 129 T CB 0.385 69.344 68.868 0.152 0.000 0.939 129 T HN 0.066 nan 8.240 nan 0.000 0.439 130 F N 2.372 122.535 119.950 0.355 0.000 2.443 130 F HA 0.616 5.139 4.527 -0.008 0.000 0.335 130 F C 1.162 177.270 175.800 0.514 0.000 1.104 130 F CA -0.697 57.562 58.000 0.433 0.000 1.013 130 F CB 1.835 41.121 39.000 0.475 0.000 1.136 130 F HN 0.527 nan 8.300 nan 0.000 0.470 131 T N -1.496 113.458 114.554 0.667 0.000 2.907 131 T HA 0.410 4.755 4.350 -0.007 0.000 0.290 131 T C 0.438 175.326 174.700 0.313 0.000 1.066 131 T CA -0.996 61.409 62.100 0.507 0.000 1.012 131 T CB 2.051 71.088 68.868 0.281 0.000 1.184 131 T HN 0.576 nan 8.240 nan 0.000 0.522 132 K N -0.060 120.325 120.400 -0.026 0.000 2.365 132 K HA 0.239 4.554 4.320 -0.007 0.000 0.197 132 K C 0.640 177.254 176.600 0.022 0.000 1.042 132 K CA 0.438 56.552 56.287 -0.288 0.000 0.987 132 K CB -0.020 32.213 32.500 -0.444 0.000 0.779 132 K HN 0.595 nan 8.250 nan 0.000 0.484 133 V N 0.000 119.958 119.914 0.074 0.000 2.409 133 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 133 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 133 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556