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 2a9n_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESXGG NLVQPGGSLR LScAASGXFT FGSXXXXXFS MSWVRQAPGG DATA SEQUENCE GLEWVAGLSA RXXXSSLTHY ADSVKGRFTI SRDNAKNSVY LQMNSLRVED DATA SEQUENCE TAVYYcARRS YDSSGYXXXX XXXXXXXXAG HFYSYMDVWG QGTLVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 V N -0.623 119.311 119.914 0.034 0.000 2.577 2 V HA 0.930 5.051 4.120 0.001 0.000 0.303 2 V C -0.771 175.351 176.094 0.047 0.000 1.042 2 V CA -0.259 62.080 62.300 0.065 0.000 0.872 2 V CB 1.174 33.000 31.823 0.005 0.000 0.998 2 V HN 0.887 nan 8.190 nan 0.000 0.423 3 Q N 4.109 123.953 119.800 0.074 0.000 2.590 3 Q HA 0.796 5.137 4.340 0.001 0.000 0.295 3 Q C -2.019 173.987 176.000 0.010 0.000 0.973 3 Q CA -1.158 54.669 55.803 0.040 0.000 0.768 3 Q CB 2.980 31.734 28.738 0.027 0.000 1.479 3 Q HN 0.705 nan 8.270 nan 0.000 0.419 4 L N 1.543 122.756 121.223 -0.016 0.000 2.319 4 L HA 0.566 4.906 4.340 0.001 0.000 0.281 4 L C -0.875 175.989 176.870 -0.009 0.000 1.005 4 L CA -1.064 53.733 54.840 -0.072 0.000 0.828 4 L CB 1.967 43.964 42.059 -0.102 0.000 1.227 4 L HN 0.443 nan 8.230 nan 0.000 0.415 5 V N 2.916 122.823 119.914 -0.010 0.000 2.439 5 V HA 0.323 4.444 4.120 0.001 0.000 0.282 5 V C 0.077 176.209 176.094 0.065 0.000 1.039 5 V CA -0.667 61.653 62.300 0.032 0.000 0.913 5 V CB 1.575 33.411 31.823 0.022 0.000 0.983 5 V HN 0.700 nan 8.190 nan 0.000 0.460 6 E N 2.738 122.995 120.200 0.095 0.000 2.202 6 E HA 0.766 5.117 4.350 0.001 0.000 0.272 6 E C -0.635 176.034 176.600 0.115 0.000 0.951 6 E CA -0.496 55.989 56.400 0.142 0.000 0.813 6 E CB 2.086 31.896 29.700 0.183 0.000 1.151 6 E HN 0.826 nan 8.360 nan 0.000 0.398 10 G N 0.097 108.863 108.800 -0.057 0.000 2.484 10 G HA2 0.430 4.391 3.960 0.001 0.000 0.235 10 G HA3 0.430 4.391 3.960 0.001 0.000 0.235 10 G C -0.378 174.490 174.900 -0.053 0.000 1.282 10 G CA 0.644 45.702 45.100 -0.071 0.000 0.857 10 G HN 0.535 nan 8.290 nan 0.000 0.571 11 N N -0.724 117.940 118.700 -0.059 0.000 3.322 11 N HA 0.149 4.890 4.740 0.001 0.000 0.233 11 N C -1.048 174.441 175.510 -0.036 0.000 1.399 11 N CA -0.974 52.051 53.050 -0.042 0.000 0.894 11 N CB 1.168 39.626 38.487 -0.050 0.000 1.440 11 N HN 0.403 nan 8.380 nan 0.000 0.503 12 L N 2.967 124.176 121.223 -0.022 0.000 2.490 12 L HA 0.459 4.800 4.340 0.001 0.000 0.274 12 L C -0.704 176.151 176.870 -0.025 0.000 1.201 12 L CA 0.420 55.250 54.840 -0.016 0.000 0.869 12 L CB 0.057 42.110 42.059 -0.009 0.000 1.123 12 L HN 0.486 nan 8.230 nan 0.000 0.484 13 V N 2.296 122.198 119.914 -0.021 0.000 3.178 13 V HA 0.519 4.640 4.120 0.001 0.000 0.302 13 V C -0.701 175.384 176.094 -0.014 0.000 1.262 13 V CA -1.175 61.109 62.300 -0.026 0.000 1.030 13 V CB 1.811 33.609 31.823 -0.042 0.000 1.074 13 V HN 0.787 nan 8.190 nan 0.000 0.438 14 Q N 1.415 121.206 119.800 -0.015 0.000 2.221 14 Q HA 0.539 4.880 4.340 0.001 0.000 0.242 14 Q C -2.625 173.372 176.000 -0.004 0.000 0.940 14 Q CA -1.718 54.080 55.803 -0.007 0.000 0.896 14 Q CB 1.233 29.965 28.738 -0.009 0.000 1.226 14 Q HN 0.607 nan 8.270 nan 0.000 0.463 15 P HA 0.033 nan 4.420 nan 0.000 0.267 15 P C 0.300 177.602 177.300 0.003 0.000 1.209 15 P CA 0.882 63.986 63.100 0.008 0.000 0.763 15 P CB 0.563 32.269 31.700 0.010 0.000 0.816 16 G N 2.207 111.011 108.800 0.005 0.000 2.259 16 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 16 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 16 G C 0.611 175.506 174.900 -0.009 0.000 1.001 16 G CA -0.234 44.866 45.100 0.000 0.000 0.627 16 G HN 0.865 nan 8.290 nan 0.000 0.501 17 G N 0.561 109.351 108.800 -0.015 0.000 2.569 17 G HA2 0.598 4.559 3.960 0.001 0.000 0.249 17 G HA3 0.598 4.559 3.960 0.001 0.000 0.249 17 G C 0.539 175.411 174.900 -0.046 0.000 1.216 17 G CA 1.261 46.343 45.100 -0.031 0.000 0.845 17 G HN 1.620 nan 8.290 nan 0.000 0.568 18 S N -0.131 115.531 115.700 -0.063 0.000 2.758 18 S HA 0.835 5.306 4.470 0.001 0.000 0.292 18 S C -0.532 173.992 174.600 -0.127 0.000 1.131 18 S CA -0.825 57.318 58.200 -0.094 0.000 0.997 18 S CB 1.740 64.888 63.200 -0.087 0.000 1.111 18 S HN 0.834 nan 8.310 nan 0.000 0.552 19 L N 0.061 121.177 121.223 -0.178 0.000 2.703 19 L HA 0.458 4.799 4.340 0.001 0.000 0.257 19 L C -1.318 175.397 176.870 -0.258 0.000 0.923 19 L CA -0.371 54.345 54.840 -0.207 0.000 0.936 19 L CB 1.948 43.865 42.059 -0.237 0.000 1.482 19 L HN 0.915 nan 8.230 nan 0.000 0.432 20 R N 5.015 125.383 120.500 -0.221 0.000 2.363 20 R HA 0.514 4.855 4.340 0.001 0.000 0.297 20 R C -1.293 174.901 176.300 -0.177 0.000 1.208 20 R CA -0.537 55.431 56.100 -0.220 0.000 1.121 20 R CB 0.655 30.831 30.300 -0.205 0.000 1.124 20 R HN 0.584 nan 8.270 nan 0.000 0.561 21 L N 2.056 123.136 121.223 -0.238 0.000 2.464 21 L HA 0.327 4.667 4.340 0.001 0.000 0.264 21 L C 0.589 177.525 176.870 0.109 0.000 1.199 21 L CA -0.161 54.597 54.840 -0.137 0.000 0.818 21 L CB 1.157 43.012 42.059 -0.339 0.000 1.102 21 L HN 0.628 nan 8.230 nan 0.000 0.473 22 S N -0.150 115.722 115.700 0.288 0.000 2.564 22 S HA 0.524 4.995 4.470 0.001 0.000 0.274 22 S C -1.097 173.757 174.600 0.423 0.000 1.124 22 S CA -0.864 57.608 58.200 0.453 0.000 0.869 22 S CB 1.897 65.364 63.200 0.445 0.000 1.105 22 S HN 0.698 nan 8.310 nan 0.000 0.472 23 c N 2.873 121.659 118.600 0.310 0.000 2.654 23 c HA 0.807 5.378 4.570 0.001 0.000 0.315 23 c C 0.352 174.531 174.090 0.148 0.000 1.054 23 c CA 0.061 56.490 56.329 0.167 0.000 1.419 23 c CB -0.885 41.594 42.510 -0.051 0.000 1.889 23 c HN 1.184 nan 8.230 nan 0.000 0.447 24 A N 4.000 126.861 122.820 0.068 0.000 2.310 24 A HA 0.847 5.168 4.320 0.001 0.000 0.299 24 A C 0.208 177.696 177.584 -0.160 0.000 1.147 24 A CA 0.063 52.098 52.037 -0.003 0.000 0.818 24 A CB 0.774 19.778 19.000 0.006 0.000 1.096 24 A HN 1.606 nan 8.150 nan 0.000 0.495 25 A N 1.522 124.156 122.820 -0.310 0.000 2.324 25 A HA 0.747 5.067 4.320 0.001 0.000 0.330 25 A C 0.179 177.478 177.584 -0.474 0.000 1.165 25 A CA 0.077 51.725 52.037 -0.649 0.000 0.813 25 A CB 0.713 18.900 19.000 -1.355 0.000 1.197 25 A HN 1.986 nan 8.150 nan 0.000 0.484 26 S N 1.191 116.664 115.700 -0.379 0.000 2.557 26 S HA 0.846 5.316 4.470 0.001 0.000 0.291 26 S C 0.036 174.571 174.600 -0.108 0.000 1.116 26 S CA 0.146 58.220 58.200 -0.210 0.000 0.992 26 S CB 0.956 64.099 63.200 -0.094 0.000 1.028 26 S HN 2.786 nan 8.310 nan 0.000 0.484 30 T N 2.883 117.581 114.554 0.241 0.000 2.747 30 T HA 0.217 4.568 4.350 0.001 0.000 0.301 30 T C 0.757 175.698 174.700 0.402 0.000 0.952 30 T CA -0.135 62.065 62.100 0.166 0.000 0.983 30 T CB 0.158 69.141 68.868 0.190 0.000 0.930 30 T HN 0.644 nan 8.240 nan 0.000 0.494 31 F N 2.242 122.155 119.950 -0.062 0.000 2.192 31 F HA -0.160 4.368 4.527 0.002 0.000 0.301 31 F C 2.472 178.403 175.800 0.217 0.000 1.079 31 F CA 0.644 58.707 58.000 0.104 0.000 1.303 31 F CB 0.080 39.008 39.000 -0.121 0.000 1.024 31 F HN 0.744 nan 8.300 nan 0.000 0.494 32 G N -0.500 108.477 108.800 0.295 0.000 2.450 32 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 32 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 32 G C 0.923 175.898 174.900 0.124 0.000 1.130 32 G CA 0.754 45.932 45.100 0.130 0.000 0.760 32 G HN 0.284 nan 8.290 nan 0.000 0.557 40 S N 0.636 116.409 115.700 0.122 0.000 2.730 40 S HA 0.988 5.458 4.470 0.001 0.000 0.284 40 S C -0.557 174.077 174.600 0.057 0.000 1.153 40 S CA -0.442 57.721 58.200 -0.062 0.000 0.995 40 S CB 1.156 64.188 63.200 -0.280 0.000 1.058 40 S HN 0.741 nan 8.310 nan 0.000 0.552 41 M N -0.967 118.609 119.600 -0.040 0.000 2.732 41 M HA 0.754 5.235 4.480 0.001 0.000 0.272 41 M C -1.036 175.206 176.300 -0.096 0.000 1.203 41 M CA -0.544 54.723 55.300 -0.054 0.000 0.841 41 M CB 1.096 33.662 32.600 -0.058 0.000 1.685 41 M HN 0.302 nan 8.290 nan 0.000 0.492 42 S N -0.652 114.957 115.700 -0.151 0.000 2.671 42 S HA 0.860 5.331 4.470 0.001 0.000 0.299 42 S C -1.951 172.516 174.600 -0.222 0.000 1.116 42 S CA -0.618 57.545 58.200 -0.063 0.000 0.912 42 S CB 1.178 64.446 63.200 0.114 0.000 1.130 42 S HN 0.723 nan 8.310 nan 0.000 0.501 43 W N 0.914 122.184 121.300 -0.050 0.000 2.538 43 W HA 0.653 5.314 4.660 0.002 0.000 0.322 43 W C -1.283 175.238 176.519 0.003 0.000 1.028 43 W CA -0.571 56.776 57.345 0.004 0.000 1.228 43 W CB 1.479 30.958 29.460 0.032 0.000 1.356 43 W HN 0.328 nan 8.180 nan 0.000 0.452 44 V N 5.042 125.166 119.914 0.350 0.000 2.487 44 V HA 0.548 4.669 4.120 0.001 0.000 0.298 44 V C 0.175 176.474 176.094 0.342 0.000 1.028 44 V CA -1.190 61.310 62.300 0.333 0.000 0.860 44 V CB 1.323 33.395 31.823 0.416 0.000 0.991 44 V HN 0.553 nan 8.190 nan 0.000 0.427 45 R N 4.092 124.650 120.500 0.096 0.000 2.691 45 R HA 0.705 5.045 4.340 0.001 0.000 0.259 45 R C -1.022 175.316 176.300 0.063 0.000 1.048 45 R CA -0.749 55.252 56.100 -0.165 0.000 1.086 45 R CB 2.058 31.881 30.300 -0.796 0.000 1.166 45 R HN 0.749 nan 8.270 nan 0.000 0.526 46 Q N 1.251 121.076 119.800 0.042 0.000 2.374 46 Q HA 0.430 4.771 4.340 0.001 0.000 0.250 46 Q C -1.503 174.531 176.000 0.058 0.000 0.918 46 Q CA -0.444 55.432 55.803 0.121 0.000 0.778 46 Q CB 1.998 30.907 28.738 0.285 0.000 1.328 46 Q HN 0.850 nan 8.270 nan 0.000 0.445 47 A N 4.392 127.235 122.820 0.040 0.000 2.366 47 A HA 0.562 4.883 4.320 0.001 0.000 0.249 47 A C -2.288 175.327 177.584 0.052 0.000 1.084 47 A CA -1.056 51.007 52.037 0.042 0.000 0.794 47 A CB -0.192 18.832 19.000 0.040 0.000 1.034 47 A HN 0.587 nan 8.150 nan 0.000 0.491 48 P HA 0.226 nan 4.420 nan 0.000 0.263 48 P C 0.705 178.030 177.300 0.040 0.000 1.195 48 P CA 1.805 64.933 63.100 0.046 0.000 0.762 48 P CB 0.282 32.007 31.700 0.041 0.000 0.799 49 G N 2.514 111.337 108.800 0.039 0.000 2.366 49 G HA2 -0.005 3.956 3.960 0.001 0.000 0.299 49 G HA3 -0.005 3.956 3.960 0.001 0.000 0.299 49 G C 0.399 175.319 174.900 0.033 0.000 1.020 49 G CA 0.000 45.120 45.100 0.032 0.000 1.026 49 G HN 0.899 nan 8.290 nan 0.000 0.512 50 G N -1.508 107.316 108.800 0.039 0.000 2.694 50 G HA2 0.897 4.858 3.960 0.001 0.000 0.290 50 G HA3 0.897 4.858 3.960 0.001 0.000 0.290 50 G C 0.343 175.270 174.900 0.044 0.000 1.386 50 G CA 0.077 45.200 45.100 0.040 0.000 0.872 50 G HN 1.100 nan 8.290 nan 0.000 0.475 51 G N -1.215 107.611 108.800 0.043 0.000 2.543 51 G HA2 0.495 4.455 3.960 0.001 0.000 0.290 51 G HA3 0.495 4.455 3.960 0.001 0.000 0.290 51 G C -0.537 174.402 174.900 0.066 0.000 1.310 51 G CA -0.594 44.533 45.100 0.044 0.000 1.025 51 G HN 0.491 nan 8.290 nan 0.000 0.502 52 L N 0.100 121.365 121.223 0.070 0.000 2.416 52 L HA 0.369 4.710 4.340 0.001 0.000 0.272 52 L C 0.450 177.406 176.870 0.142 0.000 1.161 52 L CA 0.220 55.129 54.840 0.115 0.000 0.845 52 L CB 1.220 43.346 42.059 0.113 0.000 1.119 52 L HN 0.694 nan 8.230 nan 0.000 0.464 53 E N 2.722 123.026 120.200 0.174 0.000 2.274 53 E HA 0.145 4.496 4.350 0.001 0.000 0.269 53 E C -1.660 175.091 176.600 0.251 0.000 0.891 53 E CA -0.765 55.746 56.400 0.184 0.000 0.784 53 E CB 0.773 30.541 29.700 0.113 0.000 1.225 53 E HN 0.504 nan 8.360 nan 0.000 0.412 54 W N 5.573 126.937 121.300 0.107 0.000 2.216 54 W HA 0.277 4.938 4.660 0.001 0.000 0.326 54 W C -0.447 176.149 176.519 0.130 0.000 1.319 54 W CA 0.037 57.455 57.345 0.121 0.000 1.213 54 W CB 1.159 30.673 29.460 0.090 0.000 1.171 54 W HN 0.420 nan 8.180 nan 0.000 0.557 55 V N 4.614 124.157 119.914 -0.619 0.000 3.371 55 V HA 0.515 4.635 4.120 0.001 0.000 0.246 55 V C 0.523 176.094 176.094 -0.872 0.000 1.303 55 V CA 0.642 62.638 62.300 -0.507 0.000 1.156 55 V CB -0.212 31.595 31.823 -0.027 0.000 0.929 55 V HN 0.769 nan 8.190 nan 0.000 0.459 56 A N -1.186 120.953 122.820 -1.135 0.000 2.549 56 A HA 0.775 5.095 4.320 0.001 0.000 0.291 56 A C -0.571 176.862 177.584 -0.251 0.000 1.034 56 A CA 0.155 51.757 52.037 -0.725 0.000 0.655 56 A CB 0.839 19.655 19.000 -0.306 0.000 1.299 56 A HN 0.749 nan 8.150 nan 0.000 0.427 57 G N -0.819 107.955 108.800 -0.044 0.000 2.649 57 G HA2 0.651 4.612 3.960 0.001 0.000 0.290 57 G HA3 0.651 4.612 3.960 0.001 0.000 0.290 57 G C -1.861 173.067 174.900 0.047 0.000 1.426 57 G CA -0.572 44.599 45.100 0.119 0.000 0.794 57 G HN 0.918 nan 8.290 nan 0.000 0.483 58 L N 0.287 121.519 121.223 0.016 0.000 2.354 58 L HA 0.633 4.974 4.340 0.001 0.000 0.264 58 L C 0.278 177.122 176.870 -0.042 0.000 1.008 58 L CA -0.827 53.996 54.840 -0.029 0.000 0.819 58 L CB 2.442 44.438 42.059 -0.106 0.000 1.339 58 L HN 0.576 nan 8.230 nan 0.000 0.420 59 S N 0.105 115.775 115.700 -0.051 0.000 2.730 59 S HA 0.594 5.064 4.470 0.001 0.000 0.284 59 S C 0.631 175.105 174.600 -0.210 0.000 1.153 59 S CA -0.086 58.036 58.200 -0.130 0.000 0.995 59 S CB 1.833 65.008 63.200 -0.042 0.000 1.058 59 S HN 0.741 nan 8.310 nan 0.000 0.552 60 A N 1.573 124.181 122.820 -0.354 0.000 1.909 60 A HA 0.213 4.534 4.320 0.001 0.000 0.215 60 A C 1.042 178.533 177.584 -0.156 0.000 1.392 60 A CA 0.534 52.368 52.037 -0.338 0.000 0.599 60 A CB -0.555 18.091 19.000 -0.588 0.000 1.029 60 A HN 0.743 nan 8.150 nan 0.000 0.480 66 S N 0.879 116.560 115.700 -0.032 0.000 2.977 66 S HA 0.415 4.886 4.470 0.001 0.000 0.250 66 S C -0.863 173.718 174.600 -0.031 0.000 1.005 66 S CA -0.347 57.831 58.200 -0.036 0.000 1.081 66 S CB -0.095 63.088 63.200 -0.027 0.000 1.018 66 S HN 0.460 nan 8.310 nan 0.000 0.539 67 L N 3.640 124.843 121.223 -0.033 0.000 2.433 67 L HA 0.220 4.560 4.340 0.001 0.000 0.275 67 L C 1.133 177.956 176.870 -0.079 0.000 1.128 67 L CA 0.009 54.813 54.840 -0.059 0.000 0.875 67 L CB 0.639 42.671 42.059 -0.044 0.000 1.171 67 L HN 0.324 nan 8.230 nan 0.000 0.463 68 T N 0.347 114.835 114.554 -0.111 0.000 2.874 68 T HA 0.378 4.728 4.350 0.001 0.000 0.281 68 T C -0.234 174.284 174.700 -0.304 0.000 0.994 68 T CA -0.611 61.400 62.100 -0.148 0.000 1.015 68 T CB 1.347 70.179 68.868 -0.060 0.000 1.028 68 T HN 0.459 nan 8.240 nan 0.000 0.523 69 H N 0.530 119.476 119.070 -0.207 0.000 3.026 69 H HA 0.345 4.902 4.556 0.001 0.000 0.352 69 H C -1.511 173.691 175.328 -0.210 0.000 1.090 69 H CA -0.360 55.701 56.048 0.022 0.000 1.268 69 H CB 1.459 31.372 29.762 0.251 0.000 1.816 69 H HN 0.697 nan 8.280 nan 0.000 0.518 70 Y N 0.035 120.500 120.300 0.275 0.000 2.598 70 Y HA 0.576 5.126 4.550 0.001 0.000 0.340 70 Y C 0.348 176.320 175.900 0.120 0.000 1.038 70 Y CA -0.930 57.189 58.100 0.032 0.000 1.100 70 Y CB 1.534 39.995 38.460 0.003 0.000 1.281 70 Y HN 0.670 nan 8.280 nan 0.000 0.488 71 A N 0.643 123.507 122.820 0.073 0.000 2.316 71 A HA 0.222 4.542 4.320 0.001 0.000 0.284 71 A C 0.832 178.495 177.584 0.133 0.000 1.115 71 A CA -0.400 51.762 52.037 0.209 0.000 0.812 71 A CB 0.156 19.205 19.000 0.082 0.000 1.064 71 A HN 0.944 nan 8.150 nan 0.000 0.489 72 D N 1.226 121.714 120.400 0.146 0.000 2.172 72 D HA -0.193 4.447 4.640 0.001 0.000 0.196 72 D C 2.169 178.471 176.300 0.002 0.000 0.999 72 D CA 2.165 56.209 54.000 0.073 0.000 0.856 72 D CB 0.075 40.921 40.800 0.076 0.000 0.934 72 D HN 0.703 nan 8.370 nan 0.000 0.453 73 S N 0.394 116.084 115.700 -0.017 0.000 2.387 73 S HA -0.117 4.353 4.470 0.001 0.000 0.226 73 S C 2.195 176.680 174.600 -0.192 0.000 1.026 73 S CA 1.213 59.367 58.200 -0.077 0.000 0.972 73 S CB -0.517 62.648 63.200 -0.058 0.000 0.814 73 S HN 0.235 nan 8.310 nan 0.000 0.477 74 V N -1.499 118.253 119.914 -0.269 0.000 3.649 74 V HA 0.374 4.494 4.120 0.001 0.000 0.275 74 V C 0.486 176.367 176.094 -0.355 0.000 1.281 74 V CA -0.455 61.513 62.300 -0.554 0.000 1.143 74 V CB -1.016 30.315 31.823 -0.820 0.000 0.892 74 V HN 0.196 nan 8.190 nan 0.000 0.441 75 K N 1.213 121.500 120.400 -0.189 0.000 2.414 75 K HA 0.411 4.731 4.320 0.001 0.000 0.272 75 K C 1.313 177.800 176.600 -0.190 0.000 0.993 75 K CA 0.900 57.073 56.287 -0.190 0.000 0.964 75 K CB 0.364 32.811 32.500 -0.088 0.000 0.925 75 K HN 0.625 nan 8.250 nan 0.000 0.487 76 G N 1.877 110.548 108.800 -0.216 0.000 2.187 76 G HA2 -0.328 3.633 3.960 0.001 0.000 0.261 76 G HA3 -0.328 3.633 3.960 0.001 0.000 0.261 76 G C 0.673 175.509 174.900 -0.107 0.000 1.000 76 G CA 1.147 46.158 45.100 -0.148 0.000 0.718 76 G HN 0.746 nan 8.290 nan 0.000 0.519 77 R N -2.181 118.254 120.500 -0.109 0.000 2.622 77 R HA 0.370 4.710 4.340 0.001 0.000 0.180 77 R C -0.023 176.451 176.300 0.290 0.000 0.813 77 R CA 0.051 56.171 56.100 0.033 0.000 1.049 77 R CB 0.478 30.731 30.300 -0.079 0.000 1.438 77 R HN 0.190 nan 8.270 nan 0.000 0.636 78 F N 0.802 120.672 119.950 -0.133 0.000 2.469 78 F HA 0.504 5.031 4.527 0.001 0.000 0.332 78 F C 0.105 175.871 175.800 -0.056 0.000 1.103 78 F CA -1.007 56.947 58.000 -0.077 0.000 0.979 78 F CB 2.011 41.006 39.000 -0.008 0.000 1.137 78 F HN -0.233 nan 8.300 nan 0.000 0.463 79 T N 4.375 119.037 114.554 0.180 0.000 2.887 79 T HA 0.632 4.982 4.350 0.001 0.000 0.288 79 T C -0.871 173.964 174.700 0.225 0.000 1.021 79 T CA -0.529 61.701 62.100 0.217 0.000 1.000 79 T CB 1.965 70.879 68.868 0.076 0.000 1.034 79 T HN 0.560 nan 8.240 nan 0.000 0.467 80 I N 2.463 123.199 120.570 0.276 0.000 2.493 80 I HA 0.561 4.732 4.170 0.001 0.000 0.279 80 I C -0.147 176.043 176.117 0.122 0.000 1.045 80 I CA -0.350 61.048 61.300 0.163 0.000 1.106 80 I CB 0.734 38.821 38.000 0.145 0.000 1.216 80 I HN 0.698 nan 8.210 nan 0.000 0.459 81 S N 7.073 122.844 115.700 0.118 0.000 2.722 81 S HA 0.737 5.208 4.470 0.001 0.000 0.292 81 S C -0.336 174.261 174.600 -0.005 0.000 1.135 81 S CA -0.913 57.333 58.200 0.077 0.000 1.003 81 S CB 1.667 64.941 63.200 0.123 0.000 1.067 81 S HN 0.854 nan 8.310 nan 0.000 0.546 82 R N -0.011 120.454 120.500 -0.059 0.000 2.628 82 R HA 0.505 4.846 4.340 0.001 0.000 0.288 82 R C -1.974 174.257 176.300 -0.114 0.000 0.980 82 R CA -0.624 55.366 56.100 -0.183 0.000 0.891 82 R CB 1.358 31.524 30.300 -0.223 0.000 1.188 82 R HN 0.575 nan 8.270 nan 0.000 0.450 83 D N 2.401 122.694 120.400 -0.180 0.000 2.505 83 D HA 0.149 4.789 4.640 0.001 0.000 0.242 83 D C 0.025 176.295 176.300 -0.050 0.000 1.136 83 D CA -0.455 53.523 54.000 -0.036 0.000 0.954 83 D CB 0.660 41.515 40.800 0.093 0.000 1.002 83 D HN 0.597 nan 8.370 nan 0.000 0.512 84 N N 1.524 120.203 118.700 -0.036 0.000 2.247 84 N HA -0.195 4.545 4.740 0.001 0.000 0.189 84 N C 1.626 177.135 175.510 -0.001 0.000 1.009 84 N CA 1.461 54.500 53.050 -0.018 0.000 0.872 84 N CB 0.204 38.685 38.487 -0.011 0.000 0.980 84 N HN 0.485 nan 8.380 nan 0.000 0.436 85 A N 0.376 123.202 122.820 0.010 0.000 1.855 85 A HA -0.043 4.277 4.320 0.001 0.000 0.215 85 A C 1.867 179.461 177.584 0.017 0.000 1.191 85 A CA 1.277 53.324 52.037 0.016 0.000 0.613 85 A CB -0.279 18.737 19.000 0.026 0.000 0.829 85 A HN 0.144 nan 8.150 nan 0.000 0.442 86 K N -0.475 119.943 120.400 0.030 0.000 2.569 86 K HA 0.034 4.355 4.320 0.001 0.000 0.193 86 K C 0.325 176.928 176.600 0.004 0.000 1.026 86 K CA 0.369 56.677 56.287 0.035 0.000 1.093 86 K CB -0.250 32.309 32.500 0.098 0.000 0.849 86 K HN 0.504 nan 8.250 nan 0.000 0.509 87 N N 0.271 118.966 118.700 -0.009 0.000 2.696 87 N HA -0.211 4.530 4.740 0.001 0.000 0.249 87 N C -1.312 174.222 175.510 0.040 0.000 1.090 87 N CA 0.994 54.037 53.050 -0.011 0.000 0.716 87 N CB -0.994 37.448 38.487 -0.074 0.000 1.020 87 N HN 0.357 nan 8.380 nan 0.000 0.548 88 S N -2.980 112.713 115.700 -0.013 0.000 2.732 88 S HA 0.853 5.324 4.470 0.001 0.000 0.293 88 S C -0.553 173.848 174.600 -0.331 0.000 1.159 88 S CA -0.653 57.525 58.200 -0.036 0.000 0.847 88 S CB 2.710 65.854 63.200 -0.093 0.000 1.169 88 S HN 0.070 nan 8.310 nan 0.000 0.501 89 V N 1.746 121.439 119.914 -0.368 0.000 2.623 89 V HA 0.483 4.604 4.120 0.001 0.000 0.304 89 V C -1.901 174.070 176.094 -0.205 0.000 1.054 89 V CA -0.616 61.433 62.300 -0.417 0.000 0.882 89 V CB 1.436 33.021 31.823 -0.396 0.000 1.002 89 V HN 0.866 nan 8.190 nan 0.000 0.424 90 Y N 4.315 124.722 120.300 0.178 0.000 2.361 90 Y HA 0.702 5.253 4.550 0.001 0.000 0.332 90 Y C -0.105 175.843 175.900 0.080 0.000 1.101 90 Y CA -1.420 56.768 58.100 0.147 0.000 1.137 90 Y CB 1.477 39.953 38.460 0.027 0.000 1.207 90 Y HN 0.506 nan 8.280 nan 0.000 0.463 91 L N 3.660 124.846 121.223 -0.063 0.000 2.283 91 L HA 0.394 4.735 4.340 0.001 0.000 0.281 91 L C -0.562 176.067 176.870 -0.401 0.000 1.033 91 L CA -0.625 53.927 54.840 -0.480 0.000 0.848 91 L CB 0.613 41.840 42.059 -1.387 0.000 1.226 91 L HN 0.525 nan 8.230 nan 0.000 0.429 92 Q N 5.572 125.235 119.800 -0.228 0.000 2.307 92 Q HA 0.306 4.647 4.340 0.001 0.000 0.261 92 Q C -1.127 174.660 176.000 -0.356 0.000 1.051 92 Q CA 0.417 56.083 55.803 -0.229 0.000 0.911 92 Q CB 0.766 29.445 28.738 -0.098 0.000 1.227 92 Q HN 0.670 nan 8.270 nan 0.000 0.418 93 M N 3.627 122.921 119.600 -0.511 0.000 2.149 93 M HA 0.387 4.867 4.480 0.001 0.000 0.342 93 M C -0.411 175.732 176.300 -0.262 0.000 1.068 93 M CA -0.252 54.614 55.300 -0.724 0.000 0.991 93 M CB 1.338 33.266 32.600 -1.120 0.000 1.596 93 M HN 0.345 nan 8.290 nan 0.000 0.439 94 N N -0.073 118.621 118.700 -0.011 0.000 2.328 94 N HA 0.465 5.206 4.740 0.001 0.000 0.299 94 N C -0.669 174.897 175.510 0.093 0.000 1.179 94 N CA -0.747 52.318 53.050 0.024 0.000 0.793 94 N CB 1.877 40.374 38.487 0.016 0.000 1.366 94 N HN 0.688 nan 8.380 nan 0.000 0.493 95 S N 0.357 116.080 115.700 0.038 0.000 3.706 95 S HA -0.158 4.312 4.470 0.001 0.000 0.363 95 S C -0.105 174.534 174.600 0.064 0.000 0.999 95 S CA 0.077 58.299 58.200 0.037 0.000 1.143 95 S CB -1.487 61.729 63.200 0.027 0.000 0.902 95 S HN 0.380 nan 8.310 nan 0.000 0.476 96 L N 1.262 122.523 121.223 0.063 0.000 2.490 96 L HA 0.179 4.519 4.340 0.001 0.000 0.274 96 L C 1.256 178.164 176.870 0.063 0.000 1.201 96 L CA 0.508 55.401 54.840 0.089 0.000 0.869 96 L CB 0.235 42.320 42.059 0.043 0.000 1.123 96 L HN 0.319 nan 8.230 nan 0.000 0.484 97 R N 2.046 122.592 120.500 0.075 0.000 2.758 97 R HA 0.307 4.647 4.340 0.001 0.000 0.265 97 R C 0.835 177.170 176.300 0.059 0.000 1.016 97 R CA -0.959 55.171 56.100 0.051 0.000 1.040 97 R CB 1.306 31.628 30.300 0.036 0.000 1.152 97 R HN 0.349 nan 8.270 nan 0.000 0.503 98 V N 1.616 121.556 119.914 0.044 0.000 2.720 98 V HA -0.181 3.939 4.120 0.001 0.000 0.256 98 V C 1.595 177.723 176.094 0.057 0.000 1.082 98 V CA 1.640 63.967 62.300 0.046 0.000 1.101 98 V CB -0.674 31.169 31.823 0.032 0.000 0.693 98 V HN 0.712 nan 8.190 nan 0.000 0.479 99 E N -0.386 119.847 120.200 0.055 0.000 2.502 99 E HA -0.078 4.273 4.350 0.001 0.000 0.194 99 E C 0.736 177.386 176.600 0.084 0.000 1.062 99 E CA 0.376 56.809 56.400 0.055 0.000 0.867 99 E CB -0.131 29.590 29.700 0.035 0.000 0.888 99 E HN 0.572 nan 8.360 nan 0.000 0.510 100 D N 1.128 121.603 120.400 0.125 0.000 2.355 100 D HA -0.009 4.631 4.640 0.001 0.000 0.206 100 D C 0.110 176.558 176.300 0.248 0.000 1.010 100 D CA 0.331 54.465 54.000 0.223 0.000 0.875 100 D CB -0.068 40.910 40.800 0.297 0.000 0.966 100 D HN -0.040 nan 8.370 nan 0.000 0.512 101 T N 1.797 116.449 114.554 0.162 0.000 2.656 101 T HA 0.307 4.658 4.350 0.001 0.000 0.263 101 T C 0.145 174.932 174.700 0.145 0.000 1.017 101 T CA 0.424 62.611 62.100 0.145 0.000 1.216 101 T CB -0.068 68.852 68.868 0.087 0.000 0.989 101 T HN 0.196 nan 8.240 nan 0.000 0.507 102 A N 3.268 126.207 122.820 0.198 0.000 2.569 102 A HA 0.585 4.905 4.320 0.001 0.000 0.292 102 A C -0.496 177.181 177.584 0.155 0.000 1.032 102 A CA -0.807 51.291 52.037 0.100 0.000 0.669 102 A CB 0.850 19.808 19.000 -0.070 0.000 1.290 102 A HN 0.842 nan 8.150 nan 0.000 0.422 103 V N 1.428 121.369 119.914 0.045 0.000 2.555 103 V HA 0.589 4.709 4.120 0.001 0.000 0.286 103 V C -1.248 174.766 176.094 -0.133 0.000 1.044 103 V CA 0.160 62.447 62.300 -0.022 0.000 1.026 103 V CB 0.166 31.904 31.823 -0.142 0.000 0.981 103 V HN 0.700 nan 8.190 nan 0.000 0.480 104 Y N 6.726 126.929 120.300 -0.161 0.000 2.331 104 Y HA 0.588 5.138 4.550 0.001 0.000 0.338 104 Y C -0.217 175.668 175.900 -0.025 0.000 0.976 104 Y CA -0.476 57.629 58.100 0.008 0.000 1.137 104 Y CB 1.193 39.704 38.460 0.086 0.000 1.172 104 Y HN 0.663 nan 8.280 nan 0.000 0.478 105 Y N 1.847 122.403 120.300 0.427 0.000 2.387 105 Y HA 0.551 5.101 4.550 0.001 0.000 0.330 105 Y C 0.255 176.308 175.900 0.255 0.000 1.133 105 Y CA -1.149 57.178 58.100 0.380 0.000 1.152 105 Y CB 1.201 39.976 38.460 0.524 0.000 1.215 105 Y HN 0.648 nan 8.280 nan 0.000 0.466 106 c N 0.609 119.280 118.600 0.118 0.000 2.441 106 c HA 0.997 5.568 4.570 0.001 0.000 0.318 106 c C -0.226 173.653 174.090 -0.351 0.000 1.222 106 c CA -0.856 55.241 56.329 -0.388 0.000 1.474 106 c CB 0.082 41.979 42.510 -1.022 0.000 2.125 106 c HN 1.022 nan 8.230 nan 0.000 0.479 107 A N 3.642 126.143 122.820 -0.532 0.000 2.384 107 A HA 0.953 5.274 4.320 0.001 0.000 0.312 107 A C -0.156 177.227 177.584 -0.336 0.000 1.113 107 A CA -0.852 50.810 52.037 -0.624 0.000 0.779 107 A CB 1.076 19.312 19.000 -1.273 0.000 1.307 107 A HN 1.174 nan 8.150 nan 0.000 0.436 108 R N 0.665 121.016 120.500 -0.249 0.000 2.596 108 R HA 0.732 5.073 4.340 0.001 0.000 0.267 108 R C -0.969 175.277 176.300 -0.090 0.000 1.026 108 R CA -0.600 55.444 56.100 -0.093 0.000 1.087 108 R CB 0.931 31.105 30.300 -0.209 0.000 1.132 108 R HN 0.669 nan 8.270 nan 0.000 0.531 109 R N 1.465 121.986 120.500 0.035 0.000 2.476 109 R HA 0.303 4.644 4.340 0.001 0.000 0.305 109 R C -0.913 175.526 176.300 0.231 0.000 0.965 109 R CA -0.779 55.347 56.100 0.043 0.000 0.867 109 R CB 2.342 32.664 30.300 0.037 0.000 1.176 109 R HN 0.654 nan 8.270 nan 0.000 0.447 110 S N 1.706 117.485 115.700 0.130 0.000 2.617 110 S HA 0.094 4.565 4.470 0.001 0.000 0.269 110 S C -0.586 174.086 174.600 0.119 0.000 1.292 110 S CA -0.588 57.788 58.200 0.293 0.000 1.010 110 S CB 0.534 63.887 63.200 0.254 0.000 0.944 110 S HN 0.482 nan 8.310 nan 0.000 0.536 111 Y N 2.300 122.598 120.300 -0.003 0.000 2.569 111 Y HA 0.079 4.630 4.550 0.001 0.000 0.332 111 Y C 0.157 175.941 175.900 -0.193 0.000 1.120 111 Y CA -0.408 57.495 58.100 -0.330 0.000 1.416 111 Y CB 0.112 38.419 38.460 -0.255 0.000 1.210 111 Y HN 0.550 nan 8.280 nan 0.000 0.528 112 D N 4.055 124.037 120.400 -0.697 0.000 2.339 112 D HA 0.035 4.675 4.640 0.001 0.000 0.241 112 D C 1.021 177.034 176.300 -0.478 0.000 1.183 112 D CA 0.348 54.143 54.000 -0.341 0.000 0.859 112 D CB 1.237 41.936 40.800 -0.167 0.000 1.067 112 D HN 0.606 nan 8.370 nan 0.000 0.484 113 S N 2.350 117.907 115.700 -0.239 0.000 2.469 113 S HA -0.117 4.354 4.470 0.001 0.000 0.238 113 S C 0.956 175.550 174.600 -0.010 0.000 0.998 113 S CA 0.853 58.982 58.200 -0.119 0.000 0.957 113 S CB 0.021 63.234 63.200 0.022 0.000 0.764 113 S HN 0.323 nan 8.310 nan 0.000 0.514 114 S N 1.026 116.728 115.700 0.004 0.000 2.537 114 S HA 0.517 4.988 4.470 0.001 0.000 0.246 114 S C 0.348 174.961 174.600 0.021 0.000 1.036 114 S CA -0.334 57.887 58.200 0.035 0.000 1.041 114 S CB 0.694 63.908 63.200 0.024 0.000 0.799 114 S HN 0.608 nan 8.310 nan 0.000 0.456 115 G N 0.912 109.706 108.800 -0.011 0.000 2.552 115 G HA2 0.676 4.636 3.960 0.001 0.000 0.324 115 G HA3 0.676 4.636 3.960 0.001 0.000 0.324 115 G C -0.595 174.057 174.900 -0.413 0.000 1.217 115 G CA -1.004 43.933 45.100 -0.271 0.000 0.989 115 G HN 0.408 nan 8.290 nan 0.000 0.490 130 G N 1.157 109.940 108.800 -0.028 0.000 2.159 130 G HA2 -0.194 3.766 3.960 0.001 0.000 0.256 130 G HA3 -0.194 3.766 3.960 0.001 0.000 0.256 130 G C 0.187 174.784 174.900 -0.505 0.000 0.977 130 G CA 0.761 45.784 45.100 -0.129 0.000 0.652 130 G HN 1.599 nan 8.290 nan 0.000 0.531 131 H N -1.623 117.100 119.070 -0.577 0.000 2.924 131 H HA 0.300 4.856 4.556 0.001 0.000 0.229 131 H C 0.367 175.293 175.328 -0.670 0.000 1.345 131 H CA -0.522 55.130 56.048 -0.660 0.000 1.044 131 H CB 0.036 29.104 29.762 -1.156 0.000 2.221 131 H HN 0.260 nan 8.280 nan 0.000 0.574 132 F N -0.234 119.556 119.950 -0.267 0.000 2.765 132 F HA 0.136 4.664 4.527 0.001 0.000 0.302 132 F C 0.048 175.304 175.800 -0.908 0.000 1.111 132 F CA 0.275 57.907 58.000 -0.615 0.000 1.359 132 F CB 0.338 38.928 39.000 -0.684 0.000 1.097 132 F HN 0.166 nan 8.300 nan 0.000 0.577 133 Y N -1.125 119.125 120.300 -0.083 0.000 2.477 133 Y HA 0.190 4.741 4.550 0.001 0.000 0.340 133 Y C 1.139 176.913 175.900 -0.209 0.000 0.987 133 Y CA -0.653 57.349 58.100 -0.163 0.000 1.127 133 Y CB 0.161 38.583 38.460 -0.064 0.000 1.139 133 Y HN -0.045 nan 8.280 nan 0.000 0.637 134 S N -0.934 114.664 115.700 -0.169 0.000 2.503 134 S HA 0.119 4.589 4.470 0.001 0.000 0.215 134 S C -0.003 174.613 174.600 0.026 0.000 1.003 134 S CA 0.051 58.215 58.200 -0.061 0.000 0.910 134 S CB -0.245 62.955 63.200 -0.001 0.000 0.790 134 S HN 0.411 nan 8.310 nan 0.000 0.514 135 Y N -0.130 120.189 120.300 0.033 0.000 2.524 135 Y HA 0.804 5.354 4.550 0.001 0.000 0.344 135 Y C -0.646 175.292 175.900 0.063 0.000 1.012 135 Y CA -1.889 56.242 58.100 0.051 0.000 1.068 135 Y CB 1.011 39.499 38.460 0.047 0.000 1.249 135 Y HN -0.133 nan 8.280 nan 0.000 0.468 136 M N 3.897 123.651 119.600 0.256 0.000 2.080 136 M HA 0.194 4.674 4.480 0.001 0.000 0.350 136 M C -0.177 176.297 176.300 0.291 0.000 1.143 136 M CA -0.382 54.984 55.300 0.109 0.000 1.064 136 M CB 0.920 33.454 32.600 -0.110 0.000 1.429 136 M HN 0.868 nan 8.290 nan 0.000 0.418 137 D N 1.519 122.071 120.400 0.253 0.000 2.301 137 D HA 0.032 4.672 4.640 0.001 0.000 0.206 137 D C 0.199 176.624 176.300 0.208 0.000 0.979 137 D CA 0.627 54.796 54.000 0.283 0.000 0.874 137 D CB 0.484 41.473 40.800 0.316 0.000 0.968 137 D HN 0.332 nan 8.370 nan 0.000 0.510 138 V N 0.407 120.368 119.914 0.078 0.000 2.680 138 V HA 0.427 4.547 4.120 0.001 0.000 0.309 138 V C -1.299 174.826 176.094 0.052 0.000 1.052 138 V CA -0.850 61.489 62.300 0.066 0.000 0.908 138 V CB 2.142 33.887 31.823 -0.130 0.000 1.001 138 V HN 0.076 nan 8.190 nan 0.000 0.431 139 W N 1.564 122.849 121.300 -0.025 0.000 2.844 139 W HA 0.733 5.393 4.660 0.001 0.000 0.340 139 W C 0.592 177.134 176.519 0.037 0.000 1.093 139 W CA -0.395 56.955 57.345 0.010 0.000 1.212 139 W CB 1.784 31.247 29.460 0.005 0.000 1.422 139 W HN 0.795 nan 8.180 nan 0.000 0.515 140 G N 0.679 109.656 108.800 0.296 0.000 2.621 140 G HA2 0.243 4.204 3.960 0.001 0.000 0.271 140 G HA3 0.243 4.204 3.960 0.001 0.000 0.271 140 G C 0.055 175.155 174.900 0.333 0.000 1.236 140 G CA -0.171 45.071 45.100 0.237 0.000 0.958 140 G HN 0.494 nan 8.290 nan 0.000 0.512 141 Q N -0.898 119.041 119.800 0.233 0.000 2.402 141 Q HA 0.375 4.716 4.340 0.001 0.000 0.206 141 Q C 1.026 177.148 176.000 0.203 0.000 0.919 141 Q CA 0.931 56.860 55.803 0.209 0.000 0.923 141 Q CB 0.651 29.465 28.738 0.127 0.000 1.048 141 Q HN 1.207 nan 8.270 nan 0.000 0.515 142 G N -0.427 108.458 108.800 0.141 0.000 2.617 142 G HA2 0.028 3.989 3.960 0.001 0.000 0.686 142 G HA3 0.028 3.989 3.960 0.001 0.000 0.686 142 G C -0.804 174.090 174.900 -0.009 0.000 1.214 142 G CA -0.420 44.627 45.100 -0.089 0.000 0.796 142 G HN 0.088 nan 8.290 nan 0.000 0.654 143 T N 0.503 115.047 114.554 -0.017 0.000 3.109 143 T HA 0.534 4.885 4.350 0.001 0.000 0.311 143 T C -0.322 174.403 174.700 0.041 0.000 1.011 143 T CA -0.346 61.771 62.100 0.029 0.000 1.026 143 T CB 1.109 70.012 68.868 0.059 0.000 1.047 143 T HN 1.630 nan 8.240 nan 0.000 0.448 144 L N 5.783 127.024 121.223 0.029 0.000 2.453 144 L HA 0.642 4.982 4.340 0.001 0.000 0.272 144 L C -0.735 176.159 176.870 0.040 0.000 1.182 144 L CA 0.431 55.301 54.840 0.051 0.000 0.858 144 L CB 0.803 42.883 42.059 0.034 0.000 1.120 144 L HN 0.531 nan 8.230 nan 0.000 0.474 145 V N 4.430 124.392 119.914 0.078 0.000 2.483 145 V HA 0.496 4.616 4.120 0.001 0.000 0.297 145 V C -0.194 175.934 176.094 0.057 0.000 1.027 145 V CA -0.492 61.815 62.300 0.012 0.000 0.855 145 V CB 1.900 33.663 31.823 -0.101 0.000 0.995 145 V HN 0.886 nan 8.190 nan 0.000 0.424 146 T N 4.179 118.746 114.554 0.023 0.000 2.829 146 T HA 0.528 4.879 4.350 0.001 0.000 0.280 146 T C -0.399 174.313 174.700 0.020 0.000 0.999 146 T CA -0.413 61.707 62.100 0.033 0.000 0.983 146 T CB 1.820 70.702 68.868 0.023 0.000 0.968 146 T HN 0.300 nan 8.240 nan 0.000 0.446 147 V N 3.980 123.912 119.914 0.032 0.000 2.239 147 V HA 0.308 4.429 4.120 0.001 0.000 0.267 147 V C 0.841 176.946 176.094 0.019 0.000 1.056 147 V CA -0.861 61.453 62.300 0.024 0.000 0.830 147 V CB -0.300 31.545 31.823 0.037 0.000 1.090 147 V HN 1.242 nan 8.190 nan 0.000 0.459 148 S N 0.000 115.707 115.700 0.011 0.000 2.498 148 S HA 0.000 4.471 4.470 0.001 0.000 0.327 148 S CA 0.000 58.205 58.200 0.008 0.000 1.107 148 S CB 0.000 63.202 63.200 0.003 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517