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 1nf6_1_E DATA FIRST_RESID 3 DATA SEQUENCE GNREDRKAKV IEVLNKARAM ELHAIHQYMN QHYSLDDMDY GELAANMKLI DATA SEQUENCE AIDEMRHAEN FAERIKELGG EPTTQKEGKV VTGQAVPVIY ESDADQEDAT DATA SEQUENCE IEAYSQFLKV CKEQGDIVTA RLFERIIEEE QAHLTYYENI GSHIKNLGDT DATA SEQUENCE YLAKIAGTPS STGTASKGFV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.899 174.900 -0.002 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 4 N N 0.965 119.663 118.700 -0.003 0.000 2.497 4 N HA 0.112 4.852 4.740 -0.000 0.000 0.268 4 N C 1.490 176.998 175.510 -0.003 0.000 1.171 4 N CA -0.581 52.467 53.050 -0.003 0.000 0.948 4 N CB 0.785 39.269 38.487 -0.004 0.000 1.069 4 N HN -0.095 nan 8.380 nan 0.000 0.460 5 R N 2.872 123.370 120.500 -0.002 0.000 2.097 5 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 5 R C 2.109 178.407 176.300 -0.003 0.000 1.135 5 R CA 2.303 58.402 56.100 -0.002 0.000 0.934 5 R CB -1.319 28.980 30.300 -0.001 0.000 0.846 5 R HN 0.857 nan 8.270 nan 0.000 0.431 6 E N 0.728 120.926 120.200 -0.004 0.000 2.058 6 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 6 E C 2.004 178.599 176.600 -0.008 0.000 0.997 6 E CA 2.098 58.494 56.400 -0.006 0.000 0.801 6 E CB -1.420 28.276 29.700 -0.006 0.000 0.746 6 E HN 0.692 nan 8.360 nan 0.000 0.450 7 D N 0.404 120.799 120.400 -0.008 0.000 2.144 7 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 7 D C 2.305 178.598 176.300 -0.012 0.000 0.984 7 D CA 1.343 55.337 54.000 -0.011 0.000 0.834 7 D CB -0.502 40.293 40.800 -0.009 0.000 0.955 7 D HN 0.485 nan 8.370 nan 0.000 0.465 8 R N -0.081 120.414 120.500 -0.009 0.000 2.081 8 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 8 R C 2.644 178.938 176.300 -0.009 0.000 1.131 8 R CA 1.456 57.552 56.100 -0.008 0.000 0.960 8 R CB -0.101 30.198 30.300 -0.003 0.000 0.856 8 R HN 0.357 nan 8.270 nan 0.000 0.436 9 K N 0.209 120.604 120.400 -0.009 0.000 2.097 9 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 9 K C 2.176 178.765 176.600 -0.019 0.000 1.050 9 K CA 1.197 57.478 56.287 -0.010 0.000 0.938 9 K CB -0.127 32.369 32.500 -0.007 0.000 0.718 9 K HN 0.139 nan 8.250 nan 0.000 0.442 10 A N 2.074 124.882 122.820 -0.020 0.000 1.908 10 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 10 A C 1.901 179.461 177.584 -0.040 0.000 1.181 10 A CA 1.708 53.728 52.037 -0.027 0.000 0.627 10 A CB -0.331 18.655 19.000 -0.023 0.000 0.818 10 A HN 0.209 nan 8.150 nan 0.000 0.445 11 K N -0.694 119.683 120.400 -0.038 0.000 2.148 11 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 11 K C 1.781 178.339 176.600 -0.069 0.000 1.050 11 K CA 1.217 57.474 56.287 -0.051 0.000 0.942 11 K CB -0.201 32.276 32.500 -0.038 0.000 0.724 11 K HN 0.316 nan 8.250 nan 0.000 0.446 12 V N 1.409 121.294 119.914 -0.047 0.000 2.488 12 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 12 V C 2.021 178.075 176.094 -0.067 0.000 1.046 12 V CA 1.300 63.574 62.300 -0.042 0.000 1.053 12 V CB -0.296 31.527 31.823 0.000 0.000 0.679 12 V HN 0.240 nan 8.190 nan 0.000 0.458 13 I N 0.289 120.823 120.570 -0.059 0.000 2.286 13 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 13 I C 2.572 178.622 176.117 -0.112 0.000 1.115 13 I CA 1.893 63.151 61.300 -0.070 0.000 1.392 13 I CB -0.273 37.699 38.000 -0.047 0.000 1.065 13 I HN 0.416 nan 8.210 nan 0.000 0.418 14 E N 0.914 121.041 120.200 -0.122 0.000 2.106 14 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 14 E C 2.234 178.674 176.600 -0.267 0.000 0.984 14 E CA 1.871 58.179 56.400 -0.152 0.000 0.806 14 E CB 0.154 29.783 29.700 -0.119 0.000 0.750 14 E HN 0.457 nan 8.360 nan 0.000 0.458 15 V N -0.910 118.794 119.914 -0.349 0.000 2.591 15 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 15 V C 2.406 178.100 176.094 -0.667 0.000 1.053 15 V CA 0.865 62.734 62.300 -0.718 0.000 1.068 15 V CB -0.624 30.741 31.823 -0.764 0.000 0.689 15 V HN 0.185 nan 8.190 nan 0.000 0.462 16 L N 0.656 121.671 121.223 -0.348 0.000 2.083 16 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 16 L C 2.663 179.303 176.870 -0.385 0.000 1.083 16 L CA 1.856 56.477 54.840 -0.365 0.000 0.752 16 L CB -0.659 41.284 42.059 -0.193 0.000 0.899 16 L HN 0.382 nan 8.230 nan 0.000 0.433 17 N N -0.238 118.314 118.700 -0.247 0.000 2.409 17 N HA -0.104 4.636 4.740 -0.000 0.000 0.179 17 N C 1.681 177.105 175.510 -0.144 0.000 1.032 17 N CA 0.830 53.790 53.050 -0.150 0.000 0.898 17 N CB 0.152 38.580 38.487 -0.097 0.000 0.971 17 N HN 0.333 nan 8.380 nan 0.000 0.441 18 K N 0.507 120.758 120.400 -0.248 0.000 2.062 18 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 18 K C 1.994 178.600 176.600 0.010 0.000 1.051 18 K CA 0.958 57.147 56.287 -0.164 0.000 0.941 18 K CB -0.002 32.290 32.500 -0.348 0.000 0.719 18 K HN 0.046 nan 8.250 nan 0.000 0.440 19 A N 1.607 124.353 122.820 -0.124 0.000 1.877 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 19 A C 2.097 179.742 177.584 0.103 0.000 1.186 19 A CA 1.396 53.467 52.037 0.057 0.000 0.620 19 A CB -0.459 18.157 19.000 -0.640 0.000 0.822 19 A HN 0.195 nan 8.150 nan 0.000 0.443 20 R N -0.494 119.967 120.500 -0.066 0.000 2.096 20 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 20 R C 2.221 178.636 176.300 0.192 0.000 1.127 20 R CA 1.294 57.508 56.100 0.190 0.000 0.968 20 R CB -0.330 30.040 30.300 0.115 0.000 0.861 20 R HN 0.472 nan 8.270 nan 0.000 0.440 21 A N 0.508 123.405 122.820 0.130 0.000 1.969 21 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 21 A C 2.102 179.792 177.584 0.176 0.000 1.169 21 A CA 1.212 53.325 52.037 0.127 0.000 0.635 21 A CB -0.295 18.751 19.000 0.077 0.000 0.810 21 A HN 0.311 nan 8.150 nan 0.000 0.445 22 M N -0.742 118.994 119.600 0.226 0.000 2.132 22 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 22 M C 1.925 178.398 176.300 0.289 0.000 1.065 22 M CA 1.207 56.652 55.300 0.243 0.000 1.122 22 M CB -0.418 32.367 32.600 0.309 0.000 1.365 22 M HN 0.287 nan 8.290 nan 0.000 0.411 23 E N 0.887 121.300 120.200 0.356 0.000 2.077 23 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 23 E C 2.151 178.890 176.600 0.232 0.000 0.989 23 E CA 1.166 57.768 56.400 0.336 0.000 0.800 23 E CB -0.474 29.483 29.700 0.429 0.000 0.746 23 E HN 0.543 nan 8.360 nan 0.000 0.452 24 L N 0.818 122.182 121.223 0.234 0.000 2.042 24 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 24 L C 2.815 179.851 176.870 0.277 0.000 1.076 24 L CA 1.453 56.439 54.840 0.243 0.000 0.749 24 L CB -0.693 41.481 42.059 0.191 0.000 0.893 24 L HN 0.282 nan 8.230 nan 0.000 0.432 25 H N 0.515 119.639 119.070 0.091 0.000 2.293 25 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 25 H C 2.126 177.430 175.328 -0.039 0.000 1.082 25 H CA 1.841 57.899 56.048 0.016 0.000 1.308 25 H CB 0.164 29.921 29.762 -0.009 0.000 1.375 25 H HN 0.303 nan 8.280 nan 0.000 0.495 26 A N 1.364 124.194 122.820 0.016 0.000 1.917 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 26 A C 2.853 180.152 177.584 -0.476 0.000 1.182 26 A CA 1.779 53.568 52.037 -0.413 0.000 0.633 26 A CB -0.955 17.894 19.000 -0.252 0.000 0.819 26 A HN 0.496 nan 8.150 nan 0.000 0.448 27 I N -1.301 119.190 120.570 -0.131 0.000 2.208 27 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 27 I C 2.368 178.390 176.117 -0.158 0.000 1.097 27 I CA 1.756 62.991 61.300 -0.109 0.000 1.363 27 I CB -0.489 37.467 38.000 -0.073 0.000 1.051 27 I HN 0.407 nan 8.210 nan 0.000 0.413 28 H N -0.660 118.311 119.070 -0.165 0.000 2.403 28 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 28 H C 2.118 177.340 175.328 -0.176 0.000 1.059 28 H CA 1.074 57.043 56.048 -0.132 0.000 1.363 28 H CB -0.122 29.562 29.762 -0.130 0.000 1.410 28 H HN 0.226 nan 8.280 nan 0.000 0.528 29 Q N 0.162 119.829 119.800 -0.222 0.000 2.046 29 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 29 Q C 1.669 177.670 176.000 0.000 0.000 0.975 29 Q CA 1.664 57.336 55.803 -0.218 0.000 0.836 29 Q CB -0.369 28.133 28.738 -0.393 0.000 0.896 29 Q HN 0.682 nan 8.270 nan 0.000 0.428 30 Y N -1.433 118.823 120.300 -0.073 0.000 2.220 30 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 30 Y C 2.143 177.978 175.900 -0.108 0.000 1.129 30 Y CA 0.233 58.288 58.100 -0.074 0.000 1.161 30 Y CB -0.015 38.417 38.460 -0.045 0.000 0.997 30 Y HN 0.159 nan 8.280 nan 0.000 0.522 31 M N 0.276 119.870 119.600 -0.010 0.000 2.159 31 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 31 M C 1.765 177.878 176.300 -0.313 0.000 1.063 31 M CA 1.297 56.456 55.300 -0.234 0.000 1.110 31 M CB -1.383 31.075 32.600 -0.238 0.000 1.374 31 M HN 0.297 nan 8.290 nan 0.000 0.411 32 N N 0.641 119.329 118.700 -0.020 0.000 2.036 32 N HA -0.216 4.524 4.740 -0.000 0.000 0.195 32 N C 1.590 177.144 175.510 0.073 0.000 1.037 32 N CA 1.858 54.984 53.050 0.127 0.000 0.855 32 N CB -0.096 38.459 38.487 0.114 0.000 1.033 32 N HN 0.484 nan 8.380 nan 0.000 0.423 33 Q N -1.733 118.092 119.800 0.042 0.000 2.224 33 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 33 Q C 1.690 177.704 176.000 0.024 0.000 0.970 33 Q CA 1.390 57.207 55.803 0.024 0.000 0.865 33 Q CB -0.296 28.431 28.738 -0.018 0.000 0.922 33 Q HN 0.666 nan 8.270 nan 0.000 0.445 34 H N 0.043 119.040 119.070 -0.123 0.000 2.357 34 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 34 H C 1.357 176.627 175.328 -0.097 0.000 1.082 34 H CA 1.668 57.623 56.048 -0.154 0.000 1.342 34 H CB -0.272 29.311 29.762 -0.299 0.000 1.389 34 H HN 0.321 nan 8.280 nan 0.000 0.511 35 Y N -0.044 120.176 120.300 -0.133 0.000 2.224 35 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 35 Y C 2.885 178.711 175.900 -0.123 0.000 1.146 35 Y CA 0.792 58.783 58.100 -0.181 0.000 1.182 35 Y CB 0.006 38.441 38.460 -0.042 0.000 0.983 35 Y HN 0.239 nan 8.280 nan 0.000 0.524 36 S N 0.424 116.174 115.700 0.084 0.000 2.357 36 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 36 S C 1.976 176.604 174.600 0.046 0.000 1.031 36 S CA 1.063 59.300 58.200 0.061 0.000 0.982 36 S CB -0.570 62.670 63.200 0.067 0.000 0.853 36 S HN 0.318 nan 8.310 nan 0.000 0.458 37 L N 1.315 122.570 121.223 0.053 0.000 2.046 37 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 37 L C 2.418 179.314 176.870 0.042 0.000 1.077 37 L CA 1.326 56.239 54.840 0.122 0.000 0.747 37 L CB -0.559 41.603 42.059 0.171 0.000 0.896 37 L HN 0.219 nan 8.230 nan 0.000 0.432 38 D N 0.003 120.362 120.400 -0.068 0.000 2.097 38 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 38 D C 1.796 178.055 176.300 -0.069 0.000 0.984 38 D CA 1.247 55.191 54.000 -0.094 0.000 0.826 38 D CB -0.029 40.640 40.800 -0.217 0.000 0.973 38 D HN 0.195 nan 8.370 nan 0.000 0.460 39 D N -0.806 119.564 120.400 -0.050 0.000 2.158 39 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 39 D C 1.983 178.235 176.300 -0.081 0.000 0.995 39 D CA 1.098 55.072 54.000 -0.044 0.000 0.846 39 D CB -0.076 40.715 40.800 -0.014 0.000 0.941 39 D HN 0.274 nan 8.370 nan 0.000 0.456 40 M N -0.976 118.564 119.600 -0.101 0.000 2.492 40 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 40 M C 0.363 176.395 176.300 -0.446 0.000 1.090 40 M CA 0.834 55.993 55.300 -0.236 0.000 1.110 40 M CB 0.223 32.718 32.600 -0.175 0.000 1.407 40 M HN -0.110 nan 8.290 nan 0.000 0.470 41 D N -0.251 119.983 120.400 -0.277 0.000 2.873 41 D HA -0.203 4.437 4.640 -0.000 0.000 0.228 41 D C -1.211 174.927 176.300 -0.270 0.000 1.122 41 D CA 0.622 54.482 54.000 -0.234 0.000 0.758 41 D CB -1.535 39.136 40.800 -0.214 0.000 1.094 41 D HN 0.525 nan 8.370 nan 0.000 0.434 42 Y N -0.663 119.651 120.300 0.022 0.000 2.888 42 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 42 Y C 2.060 177.985 175.900 0.042 0.000 1.241 42 Y CA -0.568 57.549 58.100 0.028 0.000 1.440 42 Y CB 0.694 39.188 38.460 0.057 0.000 1.517 42 Y HN 0.157 nan 8.280 nan 0.000 0.518 43 G N 0.972 109.858 108.800 0.143 0.000 2.732 43 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.222 43 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.222 43 G C 1.465 176.436 174.900 0.118 0.000 1.203 43 G CA 1.647 46.807 45.100 0.100 0.000 0.780 43 G HN 0.592 nan 8.290 nan 0.000 0.621 44 E N -0.171 120.094 120.200 0.110 0.000 2.031 44 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 44 E C 2.789 179.491 176.600 0.171 0.000 0.994 44 E CA 0.763 57.229 56.400 0.110 0.000 0.800 44 E CB -0.193 29.554 29.700 0.079 0.000 0.752 44 E HN 0.491 nan 8.360 nan 0.000 0.447 45 L N 0.341 121.693 121.223 0.216 0.000 2.012 45 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 45 L C 2.694 179.747 176.870 0.304 0.000 1.073 45 L CA 1.218 56.248 54.840 0.317 0.000 0.748 45 L CB -0.648 41.620 42.059 0.349 0.000 0.891 45 L HN 0.203 nan 8.230 nan 0.000 0.431 46 A N 0.064 123.036 122.820 0.254 0.000 1.908 46 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 46 A C 2.539 180.306 177.584 0.306 0.000 1.181 46 A CA 1.924 54.115 52.037 0.256 0.000 0.627 46 A CB -0.690 18.393 19.000 0.138 0.000 0.818 46 A HN 0.436 nan 8.150 nan 0.000 0.445 47 A N 0.043 122.977 122.820 0.189 0.000 1.873 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 47 A C 1.936 179.530 177.584 0.017 0.000 1.186 47 A CA 1.781 53.879 52.037 0.102 0.000 0.616 47 A CB -0.572 18.471 19.000 0.072 0.000 0.823 47 A HN 0.526 nan 8.150 nan 0.000 0.442 48 N N -1.045 117.670 118.700 0.025 0.000 2.270 48 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 48 N C 1.569 176.982 175.510 -0.162 0.000 1.016 48 N CA 1.545 54.517 53.050 -0.130 0.000 0.870 48 N CB -0.406 37.980 38.487 -0.168 0.000 0.979 48 N HN 0.477 nan 8.380 nan 0.000 0.431 49 M N 1.551 121.164 119.600 0.022 0.000 2.080 49 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 49 M C 1.902 178.135 176.300 -0.112 0.000 1.068 49 M CA 1.660 56.972 55.300 0.020 0.000 1.109 49 M CB -0.225 32.461 32.600 0.142 0.000 1.342 49 M HN -0.024 nan 8.290 nan 0.000 0.405 50 K N -0.370 119.906 120.400 -0.206 0.000 2.057 50 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 50 K C 1.906 178.359 176.600 -0.246 0.000 1.050 50 K CA 1.478 57.532 56.287 -0.389 0.000 0.935 50 K CB -0.308 31.768 32.500 -0.706 0.000 0.715 50 K HN 0.439 nan 8.250 nan 0.000 0.439 51 L N 0.945 122.044 121.223 -0.206 0.000 2.042 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 51 L C 2.439 179.183 176.870 -0.210 0.000 1.076 51 L CA 1.253 55.984 54.840 -0.181 0.000 0.749 51 L CB -0.423 41.535 42.059 -0.169 0.000 0.893 51 L HN 0.249 nan 8.230 nan 0.000 0.432 52 I N -0.137 120.259 120.570 -0.289 0.000 2.286 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 52 I C 2.783 178.769 176.117 -0.218 0.000 1.115 52 I CA 1.084 62.132 61.300 -0.421 0.000 1.392 52 I CB -0.452 37.191 38.000 -0.594 0.000 1.065 52 I HN 0.198 nan 8.210 nan 0.000 0.418 53 A N 0.852 123.622 122.820 -0.083 0.000 1.972 53 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 53 A C 2.270 179.810 177.584 -0.074 0.000 1.169 53 A CA 1.413 53.456 52.037 0.012 0.000 0.635 53 A CB -0.740 18.252 19.000 -0.014 0.000 0.810 53 A HN 0.410 nan 8.150 nan 0.000 0.446 54 I N -0.376 120.123 120.570 -0.118 0.000 2.439 54 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 54 I C 1.703 177.746 176.117 -0.122 0.000 1.139 54 I CA 1.065 62.300 61.300 -0.109 0.000 1.438 54 I CB -0.334 37.603 38.000 -0.104 0.000 1.085 54 I HN 0.208 nan 8.210 nan 0.000 0.427 55 D N 0.872 121.187 120.400 -0.141 0.000 2.104 55 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 55 D C 2.117 178.148 176.300 -0.448 0.000 0.994 55 D CA 1.108 54.990 54.000 -0.197 0.000 0.830 55 D CB -0.208 40.596 40.800 0.007 0.000 0.959 55 D HN 0.258 nan 8.370 nan 0.000 0.452 56 E N 0.176 120.227 120.200 -0.248 0.000 2.110 56 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 56 E C 2.254 178.809 176.600 -0.075 0.000 0.988 56 E CA 0.526 56.843 56.400 -0.139 0.000 0.804 56 E CB -0.371 29.371 29.700 0.069 0.000 0.745 56 E HN 0.450 nan 8.360 nan 0.000 0.458 57 M N 0.055 119.608 119.600 -0.078 0.000 2.117 57 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 57 M C 2.387 178.667 176.300 -0.035 0.000 1.065 57 M CA 1.398 56.676 55.300 -0.037 0.000 1.114 57 M CB -0.255 32.315 32.600 -0.051 0.000 1.361 57 M HN -0.008 nan 8.290 nan 0.000 0.408 58 R N -0.693 119.756 120.500 -0.085 0.000 2.075 58 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 58 R C 1.991 178.285 176.300 -0.009 0.000 1.126 58 R CA 1.467 57.536 56.100 -0.052 0.000 0.963 58 R CB -0.519 29.748 30.300 -0.056 0.000 0.858 58 R HN 0.596 nan 8.270 nan 0.000 0.435 59 H N -0.189 118.814 119.070 -0.113 0.000 2.290 59 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 59 H C 2.201 177.349 175.328 -0.300 0.000 1.087 59 H CA 0.851 56.712 56.048 -0.311 0.000 1.291 59 H CB -0.081 29.595 29.762 -0.142 0.000 1.369 59 H HN 0.300 nan 8.280 nan 0.000 0.492 60 A N 1.116 124.010 122.820 0.122 0.000 1.927 60 A HA -0.298 4.021 4.320 -0.000 0.000 0.220 60 A C 2.225 179.876 177.584 0.113 0.000 1.185 60 A CA 2.139 54.290 52.037 0.190 0.000 0.639 60 A CB -0.558 18.538 19.000 0.159 0.000 0.820 60 A HN 0.594 nan 8.150 nan 0.000 0.451 61 E N -0.327 119.894 120.200 0.035 0.000 2.072 61 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 61 E C 1.778 178.369 176.600 -0.014 0.000 0.982 61 E CA 1.246 57.655 56.400 0.016 0.000 0.803 61 E CB -0.196 29.504 29.700 -0.000 0.000 0.755 61 E HN 0.805 nan 8.360 nan 0.000 0.453 62 N N -0.539 118.102 118.700 -0.098 0.000 2.244 62 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 62 N C 1.615 177.067 175.510 -0.098 0.000 1.016 62 N CA 0.916 53.879 53.050 -0.145 0.000 0.866 62 N CB -0.108 38.230 38.487 -0.249 0.000 0.980 62 N HN 0.142 nan 8.380 nan 0.000 0.430 63 F N 1.154 121.058 119.950 -0.078 0.000 2.134 63 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 63 F C 2.585 178.343 175.800 -0.070 0.000 1.097 63 F CA 0.501 58.429 58.000 -0.120 0.000 1.264 63 F CB -0.108 38.826 39.000 -0.109 0.000 1.001 63 F HN 0.098 nan 8.300 nan 0.000 0.479 64 A N 0.144 123.058 122.820 0.158 0.000 1.930 64 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 64 A C 1.957 179.570 177.584 0.048 0.000 1.175 64 A CA 1.555 53.642 52.037 0.084 0.000 0.627 64 A CB -0.666 18.377 19.000 0.071 0.000 0.815 64 A HN 0.413 nan 8.150 nan 0.000 0.443 65 E N -0.823 119.398 120.200 0.034 0.000 2.110 65 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 65 E C 2.277 178.886 176.600 0.015 0.000 0.988 65 E CA 1.115 57.525 56.400 0.016 0.000 0.804 65 E CB -0.139 29.561 29.700 0.000 0.000 0.745 65 E HN 0.371 nan 8.360 nan 0.000 0.458 66 R N 1.449 121.963 120.500 0.024 0.000 2.075 66 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 66 R C 2.038 178.349 176.300 0.018 0.000 1.126 66 R CA 1.111 57.224 56.100 0.020 0.000 0.963 66 R CB -0.706 29.612 30.300 0.030 0.000 0.858 66 R HN 0.175 nan 8.270 nan 0.000 0.435 67 I N 0.909 121.493 120.570 0.024 0.000 2.194 67 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 67 I C 1.972 178.093 176.117 0.006 0.000 1.093 67 I CA 1.399 62.704 61.300 0.009 0.000 1.355 67 I CB -0.234 37.772 38.000 0.010 0.000 1.046 67 I HN 0.055 nan 8.210 nan 0.000 0.413 68 K N 0.725 121.131 120.400 0.011 0.000 2.097 68 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 68 K C 1.877 178.480 176.600 0.005 0.000 1.050 68 K CA 1.235 57.527 56.287 0.008 0.000 0.938 68 K CB -0.352 32.153 32.500 0.009 0.000 0.718 68 K HN 0.463 nan 8.250 nan 0.000 0.442 69 E N 0.545 120.748 120.200 0.006 0.000 2.150 69 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 69 E C 1.695 178.297 176.600 0.003 0.000 0.985 69 E CA 0.616 57.019 56.400 0.004 0.000 0.814 69 E CB -0.012 29.691 29.700 0.005 0.000 0.752 69 E HN 0.193 nan 8.360 nan 0.000 0.466 70 L N -0.579 120.646 121.223 0.003 0.000 2.591 70 L HA 0.147 4.487 4.340 -0.000 0.000 0.228 70 L C 1.312 178.181 176.870 -0.002 0.000 1.133 70 L CA 0.339 55.179 54.840 0.000 0.000 0.880 70 L CB 0.153 42.211 42.059 -0.001 0.000 1.033 70 L HN 0.274 nan 8.230 nan 0.000 0.450 71 G N -0.097 108.703 108.800 -0.001 0.000 2.141 71 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 71 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 71 G C 0.464 175.361 174.900 -0.004 0.000 0.982 71 G CA -0.115 44.983 45.100 -0.002 0.000 0.662 71 G HN 0.507 nan 8.290 nan 0.000 0.527 72 G N -0.831 107.965 108.800 -0.006 0.000 2.535 72 G HA2 0.606 4.566 3.960 -0.000 0.000 0.303 72 G HA3 0.606 4.566 3.960 -0.000 0.000 0.303 72 G C -0.495 174.402 174.900 -0.005 0.000 1.237 72 G CA -0.014 45.081 45.100 -0.009 0.000 0.986 72 G HN 0.391 nan 8.290 nan 0.000 0.494 73 E N 0.182 120.378 120.200 -0.007 0.000 2.129 73 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 73 E C -2.406 174.195 176.600 0.001 0.000 0.900 73 E CA -2.149 54.250 56.400 -0.001 0.000 0.755 73 E CB 1.529 31.228 29.700 -0.002 0.000 1.117 73 E HN 0.082 nan 8.360 nan 0.000 0.410 74 P HA 0.048 nan 4.420 nan 0.000 0.267 74 P C -0.495 176.817 177.300 0.021 0.000 1.205 74 P CA -0.160 62.952 63.100 0.020 0.000 0.765 74 P CB 0.841 32.561 31.700 0.034 0.000 0.828 75 T N 1.344 115.910 114.554 0.020 0.000 2.918 75 T HA 0.213 4.563 4.350 -0.000 0.000 0.302 75 T C 1.082 175.805 174.700 0.037 0.000 1.045 75 T CA 0.212 62.325 62.100 0.021 0.000 1.114 75 T CB -0.020 68.857 68.868 0.015 0.000 0.965 75 T HN 0.523 nan 8.240 nan 0.000 0.540 76 T N 1.642 116.216 114.554 0.032 0.000 3.174 76 T HA 0.376 4.726 4.350 -0.000 0.000 0.269 76 T C 0.150 174.871 174.700 0.035 0.000 1.017 76 T CA -0.425 61.699 62.100 0.040 0.000 0.899 76 T CB 0.025 68.912 68.868 0.031 0.000 1.077 76 T HN 0.624 nan 8.240 nan 0.000 0.552 77 Q N 1.727 121.545 119.800 0.030 0.000 2.353 77 Q HA 0.496 4.836 4.340 -0.000 0.000 0.268 77 Q C -0.685 175.332 176.000 0.028 0.000 1.045 77 Q CA -1.048 54.765 55.803 0.016 0.000 0.811 77 Q CB 2.476 31.220 28.738 0.009 0.000 1.305 77 Q HN 0.420 nan 8.270 nan 0.000 0.447 78 K N 0.296 120.701 120.400 0.008 0.000 2.090 78 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 78 K C -0.470 176.165 176.600 0.058 0.000 1.004 78 K CA -0.811 55.504 56.287 0.046 0.000 0.919 78 K CB 0.871 33.371 32.500 -0.001 0.000 1.045 78 K HN 0.318 nan 8.250 nan 0.000 0.471 79 E N 0.277 120.528 120.200 0.085 0.000 2.055 79 E HA 0.362 4.711 4.350 -0.000 0.000 0.274 79 E C -0.212 176.364 176.600 -0.040 0.000 0.949 79 E CA 0.508 56.924 56.400 0.027 0.000 0.775 79 E CB 0.457 30.171 29.700 0.024 0.000 1.097 79 E HN 0.837 nan 8.360 nan 0.000 0.404 80 G N 1.829 110.629 108.800 0.000 0.000 2.549 80 G HA2 0.260 4.220 3.960 -0.000 0.000 0.404 80 G HA3 0.260 4.220 3.960 -0.000 0.000 0.404 80 G C -0.690 174.289 174.900 0.131 0.000 1.292 80 G CA -0.485 44.612 45.100 -0.005 0.000 0.935 80 G HN 0.692 nan 8.290 nan 0.000 0.512 81 K N -0.955 119.524 120.400 0.132 0.000 2.123 81 K HA 0.869 5.189 4.320 -0.000 0.000 0.259 81 K C 0.167 176.892 176.600 0.209 0.000 0.960 81 K CA -0.012 56.353 56.287 0.131 0.000 0.872 81 K CB 1.861 34.400 32.500 0.064 0.000 1.079 81 K HN 1.747 nan 8.250 nan 0.000 0.440 82 V N 2.551 122.495 119.914 0.050 0.000 2.461 82 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 82 V C 0.045 176.147 176.094 0.014 0.000 1.047 82 V CA -0.850 61.422 62.300 -0.046 0.000 0.955 82 V CB 1.270 33.025 31.823 -0.114 0.000 0.988 82 V HN 0.579 nan 8.190 nan 0.000 0.471 83 V N 5.251 125.181 119.914 0.028 0.000 2.461 83 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 83 V C 0.652 176.759 176.094 0.023 0.000 1.047 83 V CA -0.244 62.074 62.300 0.030 0.000 0.955 83 V CB 1.252 33.097 31.823 0.037 0.000 0.988 83 V HN 1.045 nan 8.190 nan 0.000 0.471 84 T N 0.827 115.397 114.554 0.026 0.000 2.948 84 T HA 0.676 5.025 4.350 -0.000 0.000 0.285 84 T C 1.028 175.746 174.700 0.029 0.000 1.019 84 T CA 0.107 62.227 62.100 0.032 0.000 1.013 84 T CB 1.634 70.524 68.868 0.036 0.000 1.117 84 T HN 1.699 nan 8.240 nan 0.000 0.533 85 G N 0.580 109.400 108.800 0.033 0.000 2.189 85 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.267 85 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.267 85 G C 0.028 174.944 174.900 0.027 0.000 0.975 85 G CA 0.492 45.611 45.100 0.030 0.000 0.644 85 G HN 1.024 nan 8.290 nan 0.000 0.537 86 Q N 0.374 120.187 119.800 0.022 0.000 2.386 86 Q HA 0.519 4.859 4.340 -0.000 0.000 0.282 86 Q C 0.921 176.934 176.000 0.022 0.000 1.050 86 Q CA 0.305 56.116 55.803 0.014 0.000 0.918 86 Q CB 0.670 29.406 28.738 -0.004 0.000 1.266 86 Q HN 0.792 nan 8.270 nan 0.000 0.423 87 A N 1.978 124.815 122.820 0.028 0.000 2.280 87 A HA 0.185 4.505 4.320 -0.000 0.000 0.268 87 A C 1.115 178.730 177.584 0.052 0.000 1.111 87 A CA -0.601 51.464 52.037 0.047 0.000 0.814 87 A CB 0.347 19.375 19.000 0.047 0.000 1.093 87 A HN 0.657 nan 8.150 nan 0.000 0.498 88 V N 0.840 120.808 119.914 0.091 0.000 2.261 88 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 88 V C -0.563 175.633 176.094 0.170 0.000 1.047 88 V CA 2.584 64.968 62.300 0.140 0.000 1.015 88 V CB -1.707 30.215 31.823 0.166 0.000 0.642 88 V HN 0.770 nan 8.190 nan 0.000 0.446 89 P HA -0.106 nan 4.420 nan 0.000 0.216 89 P C 1.857 179.205 177.300 0.080 0.000 1.150 89 P CA 1.264 64.428 63.100 0.106 0.000 0.837 89 P CB -0.070 31.664 31.700 0.056 0.000 0.786 90 V N -0.780 119.158 119.914 0.041 0.000 2.667 90 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 90 V C 2.290 178.362 176.094 -0.038 0.000 1.065 90 V CA 1.222 63.527 62.300 0.009 0.000 1.083 90 V CB -0.991 30.837 31.823 0.007 0.000 0.692 90 V HN 0.065 nan 8.190 nan 0.000 0.468 91 I N -0.752 119.767 120.570 -0.086 0.000 2.127 91 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 91 I C 2.289 178.159 176.117 -0.411 0.000 1.075 91 I CA 2.175 63.310 61.300 -0.276 0.000 1.334 91 I CB -0.367 37.379 38.000 -0.424 0.000 1.040 91 I HN 0.290 nan 8.210 nan 0.000 0.405 92 Y N 0.223 120.481 120.300 -0.071 0.000 2.519 92 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 92 Y C 2.523 178.370 175.900 -0.087 0.000 1.128 92 Y CA 0.815 58.859 58.100 -0.093 0.000 1.282 92 Y CB -0.119 38.319 38.460 -0.035 0.000 1.027 92 Y HN 0.256 nan 8.280 nan 0.000 0.551 93 E N 0.266 120.492 120.200 0.043 0.000 2.046 93 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 93 E C 1.898 178.489 176.600 -0.015 0.000 0.982 93 E CA 1.586 57.997 56.400 0.019 0.000 0.800 93 E CB -0.073 29.637 29.700 0.017 0.000 0.756 93 E HN 0.310 nan 8.360 nan 0.000 0.449 94 S N 1.185 116.859 115.700 -0.044 0.000 2.368 94 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 94 S C 1.471 176.039 174.600 -0.053 0.000 1.029 94 S CA 1.282 59.461 58.200 -0.035 0.000 0.988 94 S CB -0.345 62.840 63.200 -0.025 0.000 0.838 94 S HN 0.315 nan 8.310 nan 0.000 0.462 95 D N 2.177 122.465 120.400 -0.186 0.000 2.117 95 D HA 0.049 4.689 4.640 -0.000 0.000 0.197 95 D C 2.203 178.419 176.300 -0.139 0.000 0.987 95 D CA 1.290 55.087 54.000 -0.339 0.000 0.829 95 D CB -0.609 39.434 40.800 -1.262 0.000 0.961 95 D HN 0.409 nan 8.370 nan 0.000 0.460 96 A N 1.127 123.922 122.820 -0.041 0.000 1.877 96 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 96 A C 1.825 179.458 177.584 0.082 0.000 1.186 96 A CA 1.841 53.953 52.037 0.125 0.000 0.620 96 A CB -0.528 18.543 19.000 0.119 0.000 0.822 96 A HN 0.035 nan 8.150 nan 0.000 0.443 97 D N -0.909 119.513 120.400 0.037 0.000 2.104 97 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 97 D C 2.069 178.387 176.300 0.030 0.000 0.994 97 D CA 1.761 55.776 54.000 0.025 0.000 0.830 97 D CB -0.427 40.379 40.800 0.010 0.000 0.959 97 D HN 0.723 nan 8.370 nan 0.000 0.452 98 Q N 0.158 119.986 119.800 0.047 0.000 2.167 98 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 98 Q C 1.592 177.642 176.000 0.084 0.000 0.970 98 Q CA 0.956 56.794 55.803 0.058 0.000 0.855 98 Q CB 0.245 29.044 28.738 0.102 0.000 0.911 98 Q HN 0.102 nan 8.270 nan 0.000 0.438 99 E N 0.496 120.786 120.200 0.149 0.000 2.208 99 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 99 E C 1.207 177.847 176.600 0.066 0.000 0.988 99 E CA 1.169 57.674 56.400 0.174 0.000 0.828 99 E CB 0.021 29.909 29.700 0.313 0.000 0.763 99 E HN 0.509 nan 8.360 nan 0.000 0.478 100 D N 0.381 120.811 120.400 0.050 0.000 2.137 100 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 100 D C 1.896 178.174 176.300 -0.038 0.000 0.970 100 D CA 1.210 55.215 54.000 0.009 0.000 0.837 100 D CB 0.127 40.937 40.800 0.016 0.000 0.981 100 D HN 0.088 nan 8.370 nan 0.000 0.475 101 A N -0.516 122.280 122.820 -0.041 0.000 1.969 101 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 101 A C 2.291 179.790 177.584 -0.142 0.000 1.169 101 A CA 1.895 53.886 52.037 -0.076 0.000 0.635 101 A CB -0.903 18.062 19.000 -0.058 0.000 0.810 101 A HN 0.294 nan 8.150 nan 0.000 0.445 102 T N 0.341 114.791 114.554 -0.173 0.000 2.777 102 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 102 T C 1.788 176.167 174.700 -0.535 0.000 1.040 102 T CA 1.470 63.331 62.100 -0.397 0.000 1.141 102 T CB -0.384 68.256 68.868 -0.379 0.000 0.868 102 T HN 0.436 nan 8.240 nan 0.000 0.444 103 I N 1.004 121.407 120.570 -0.278 0.000 2.179 103 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 103 I C 2.762 178.809 176.117 -0.117 0.000 1.088 103 I CA 1.087 62.299 61.300 -0.145 0.000 1.357 103 I CB -0.345 37.623 38.000 -0.053 0.000 1.051 103 I HN 0.102 nan 8.210 nan 0.000 0.409 104 E N 1.020 121.143 120.200 -0.128 0.000 2.070 104 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 104 E C 2.313 178.789 176.600 -0.207 0.000 1.004 104 E CA 1.674 57.999 56.400 -0.126 0.000 0.805 104 E CB -0.455 29.183 29.700 -0.104 0.000 0.744 104 E HN 0.532 nan 8.360 nan 0.000 0.451 105 A N 0.740 123.384 122.820 -0.294 0.000 1.858 105 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 105 A C 2.114 179.187 177.584 -0.852 0.000 1.190 105 A CA 1.394 53.088 52.037 -0.572 0.000 0.617 105 A CB -0.970 17.727 19.000 -0.507 0.000 0.827 105 A HN 0.212 nan 8.150 nan 0.000 0.443 106 Y N 1.182 121.088 120.300 -0.657 0.000 2.256 106 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 106 Y C 3.016 178.699 175.900 -0.361 0.000 1.155 106 Y CA 0.786 58.644 58.100 -0.403 0.000 1.203 106 Y CB -1.073 37.449 38.460 0.104 0.000 0.980 106 Y HN 0.293 nan 8.280 nan 0.000 0.530 107 S N -0.447 115.199 115.700 -0.090 0.000 2.383 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 107 S C 1.963 176.485 174.600 -0.130 0.000 1.026 107 S CA 0.970 59.123 58.200 -0.078 0.000 0.981 107 S CB -0.163 63.008 63.200 -0.049 0.000 0.818 107 S HN 0.484 nan 8.310 nan 0.000 0.472 108 Q N 0.523 120.202 119.800 -0.201 0.000 2.079 108 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 108 Q C 1.934 177.910 176.000 -0.038 0.000 0.974 108 Q CA 1.143 56.873 55.803 -0.123 0.000 0.840 108 Q CB -0.554 28.109 28.738 -0.126 0.000 0.898 108 Q HN 0.623 nan 8.270 nan 0.000 0.430 109 F N 0.885 120.635 119.950 -0.333 0.000 2.069 109 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 109 F C 2.531 177.948 175.800 -0.639 0.000 1.113 109 F CA 0.305 57.939 58.000 -0.610 0.000 1.214 109 F CB -0.372 37.931 39.000 -1.162 0.000 0.978 109 F HN 0.089 nan 8.300 nan 0.000 0.474 110 L N 0.751 121.713 121.223 -0.434 0.000 2.021 110 L HA -0.319 4.021 4.340 -0.000 0.000 0.215 110 L C 2.620 179.455 176.870 -0.058 0.000 1.074 110 L CA 1.650 56.392 54.840 -0.162 0.000 0.760 110 L CB -0.441 41.598 42.059 -0.033 0.000 0.889 110 L HN 0.122 nan 8.230 nan 0.000 0.433 111 K N -0.733 119.633 120.400 -0.056 0.000 2.044 111 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 111 K C 1.871 178.460 176.600 -0.017 0.000 1.049 111 K CA 2.220 58.492 56.287 -0.024 0.000 0.927 111 K CB -0.159 32.327 32.500 -0.024 0.000 0.713 111 K HN 0.269 nan 8.250 nan 0.000 0.443 112 V N 0.784 120.683 119.914 -0.025 0.000 2.407 112 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 112 V C 2.506 178.591 176.094 -0.014 0.000 1.055 112 V CA 1.700 63.987 62.300 -0.022 0.000 1.049 112 V CB -0.496 31.305 31.823 -0.038 0.000 0.662 112 V HN 0.509 nan 8.190 nan 0.000 0.455 113 C N -0.060 119.236 119.300 -0.007 0.000 2.413 113 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 113 C C 2.751 177.758 174.990 0.029 0.000 1.236 113 C CA 1.044 60.082 59.018 0.034 0.000 1.735 113 C CB -0.995 26.804 27.740 0.099 0.000 2.031 113 C HN 0.553 nan 8.230 nan 0.000 0.474 114 K N 0.865 121.280 120.400 0.025 0.000 2.032 114 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 114 K C 1.835 178.443 176.600 0.013 0.000 1.048 114 K CA 1.668 57.968 56.287 0.022 0.000 0.927 114 K CB -0.369 32.142 32.500 0.018 0.000 0.712 114 K HN 0.610 nan 8.250 nan 0.000 0.441 115 E N 0.701 120.905 120.200 0.007 0.000 2.160 115 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 115 E C 1.745 178.347 176.600 0.003 0.000 0.991 115 E CA 0.865 57.267 56.400 0.003 0.000 0.810 115 E CB 0.092 29.792 29.700 -0.001 0.000 0.742 115 E HN 0.243 nan 8.360 nan 0.000 0.466 116 Q N -0.520 119.283 119.800 0.004 0.000 2.365 116 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 116 Q C 0.748 176.753 176.000 0.009 0.000 0.929 116 Q CA 0.598 56.403 55.803 0.004 0.000 0.948 116 Q CB 0.734 29.473 28.738 0.001 0.000 1.043 116 Q HN 0.360 nan 8.270 nan 0.000 0.505 117 G N 2.655 111.462 108.800 0.012 0.000 2.366 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.299 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.299 117 G C -0.489 174.422 174.900 0.019 0.000 1.020 117 G CA 0.595 45.704 45.100 0.015 0.000 1.026 117 G HN 0.304 nan 8.290 nan 0.000 0.512 118 D N 0.134 120.550 120.400 0.027 0.000 2.458 118 D HA 0.380 5.020 4.640 -0.000 0.000 0.258 118 D C 1.620 177.948 176.300 0.047 0.000 1.134 118 D CA -0.963 53.058 54.000 0.034 0.000 0.915 118 D CB 0.036 40.859 40.800 0.039 0.000 1.028 118 D HN 0.001 nan 8.370 nan 0.000 0.508 119 I N 2.255 122.847 120.570 0.038 0.000 2.315 119 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 119 I C 2.389 178.533 176.117 0.045 0.000 1.117 119 I CA 0.531 61.856 61.300 0.041 0.000 1.404 119 I CB -0.878 37.139 38.000 0.029 0.000 1.071 119 I HN 0.253 nan 8.210 nan 0.000 0.419 120 V N 1.096 121.032 119.914 0.036 0.000 2.287 120 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 120 V C 2.559 178.678 176.094 0.042 0.000 1.053 120 V CA 2.441 64.759 62.300 0.030 0.000 1.027 120 V CB -1.097 30.738 31.823 0.020 0.000 0.646 120 V HN 0.441 nan 8.190 nan 0.000 0.447 121 T N 0.089 114.681 114.554 0.062 0.000 2.857 121 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 121 T C 2.052 176.859 174.700 0.178 0.000 1.048 121 T CA 1.245 63.402 62.100 0.095 0.000 1.139 121 T CB -0.362 68.575 68.868 0.114 0.000 0.874 121 T HN 0.543 nan 8.240 nan 0.000 0.455 122 A N 1.686 124.607 122.820 0.168 0.000 1.933 122 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 122 A C 2.627 180.317 177.584 0.176 0.000 1.175 122 A CA 2.019 54.177 52.037 0.202 0.000 0.628 122 A CB -0.953 18.119 19.000 0.119 0.000 0.814 122 A HN 0.525 nan 8.150 nan 0.000 0.444 123 R N -0.529 120.033 120.500 0.104 0.000 2.148 123 R HA 0.139 4.479 4.340 -0.000 0.000 0.223 123 R C 2.036 178.367 176.300 0.051 0.000 1.088 123 R CA 1.582 57.724 56.100 0.070 0.000 0.985 123 R CB -1.451 28.873 30.300 0.040 0.000 0.880 123 R HN 0.665 nan 8.270 nan 0.000 0.451 124 L N -0.874 120.366 121.223 0.028 0.000 2.156 124 L HA 0.198 4.537 4.340 -0.000 0.000 0.208 124 L C 2.107 178.927 176.870 -0.084 0.000 1.095 124 L CA 1.603 56.403 54.840 -0.066 0.000 0.770 124 L CB -0.434 41.554 42.059 -0.118 0.000 0.914 124 L HN 0.346 nan 8.230 nan 0.000 0.439 125 F N 0.151 120.145 119.950 0.074 0.000 2.259 125 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 125 F C 2.377 178.221 175.800 0.073 0.000 1.088 125 F CA 1.289 59.345 58.000 0.093 0.000 1.358 125 F CB -0.088 38.969 39.000 0.096 0.000 1.040 125 F HN 0.163 nan 8.300 nan 0.000 0.505 126 E N -0.073 120.258 120.200 0.218 0.000 2.072 126 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 126 E C 2.269 178.916 176.600 0.077 0.000 0.985 126 E CA 0.779 57.260 56.400 0.135 0.000 0.801 126 E CB -0.172 29.585 29.700 0.095 0.000 0.750 126 E HN 0.416 nan 8.360 nan 0.000 0.452 127 R N 0.583 121.103 120.500 0.034 0.000 2.070 127 R HA -0.081 4.259 4.340 -0.000 0.000 0.233 127 R C 2.474 178.748 176.300 -0.042 0.000 1.137 127 R CA 1.140 57.234 56.100 -0.011 0.000 0.945 127 R CB -0.345 29.931 30.300 -0.040 0.000 0.845 127 R HN 0.186 nan 8.270 nan 0.000 0.430 128 I N 0.678 121.188 120.570 -0.101 0.000 2.361 128 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 128 I C 2.189 178.298 176.117 -0.013 0.000 1.133 128 I CA 1.199 62.357 61.300 -0.238 0.000 1.413 128 I CB -0.173 37.560 38.000 -0.445 0.000 1.073 128 I HN 0.159 nan 8.210 nan 0.000 0.424 129 I N 0.568 121.221 120.570 0.137 0.000 2.454 129 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 129 I C 2.310 178.460 176.117 0.056 0.000 1.156 129 I CA 1.354 62.751 61.300 0.160 0.000 1.433 129 I CB -0.227 37.887 38.000 0.190 0.000 1.082 129 I HN 0.243 nan 8.210 nan 0.000 0.432 130 E N 0.427 120.642 120.200 0.025 0.000 2.107 130 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 130 E C 1.989 178.562 176.600 -0.044 0.000 0.982 130 E CA 0.894 57.293 56.400 -0.001 0.000 0.809 130 E CB -0.002 29.699 29.700 0.002 0.000 0.756 130 E HN 0.538 nan 8.360 nan 0.000 0.459 131 E N 0.866 121.025 120.200 -0.068 0.000 2.072 131 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 131 E C 1.976 178.342 176.600 -0.389 0.000 0.985 131 E CA 0.630 56.923 56.400 -0.178 0.000 0.801 131 E CB 0.039 29.716 29.700 -0.039 0.000 0.750 131 E HN 0.168 nan 8.360 nan 0.000 0.452 132 E N 0.883 120.985 120.200 -0.163 0.000 2.118 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 132 E C 2.058 178.643 176.600 -0.026 0.000 0.992 132 E CA 1.141 57.501 56.400 -0.067 0.000 0.804 132 E CB -0.137 29.587 29.700 0.041 0.000 0.741 132 E HN 0.200 nan 8.360 nan 0.000 0.458 133 Q N 0.695 120.479 119.800 -0.027 0.000 2.167 133 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 133 Q C 1.884 177.889 176.000 0.008 0.000 0.970 133 Q CA 1.658 57.465 55.803 0.007 0.000 0.855 133 Q CB -0.249 28.493 28.738 0.006 0.000 0.911 133 Q HN 0.195 nan 8.270 nan 0.000 0.438 134 A N -0.536 122.259 122.820 -0.041 0.000 1.930 134 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 134 A C 1.728 179.358 177.584 0.075 0.000 1.175 134 A CA 1.524 53.559 52.037 -0.004 0.000 0.627 134 A CB -0.893 18.088 19.000 -0.032 0.000 0.815 134 A HN 0.685 nan 8.150 nan 0.000 0.443 135 H N -1.363 117.712 119.070 0.009 0.000 2.353 135 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 135 H C 2.091 177.408 175.328 -0.019 0.000 1.090 135 H CA 1.063 57.074 56.048 -0.063 0.000 1.327 135 H CB -0.068 29.729 29.762 0.059 0.000 1.383 135 H HN 0.422 nan 8.280 nan 0.000 0.508 136 L N 0.794 122.155 121.223 0.229 0.000 1.989 136 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 136 L C 2.207 179.164 176.870 0.145 0.000 1.071 136 L CA 1.927 56.901 54.840 0.224 0.000 0.749 136 L CB -0.952 41.194 42.059 0.146 0.000 0.890 136 L HN 0.123 nan 8.230 nan 0.000 0.431 137 T N -1.224 113.383 114.554 0.087 0.000 2.699 137 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 137 T C 1.666 176.385 174.700 0.033 0.000 1.036 137 T CA 2.069 64.197 62.100 0.047 0.000 1.147 137 T CB -0.631 68.261 68.868 0.040 0.000 0.862 137 T HN 0.569 nan 8.240 nan 0.000 0.446 138 Y N 0.556 120.794 120.300 -0.103 0.000 2.181 138 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 138 Y C 2.000 177.815 175.900 -0.142 0.000 1.146 138 Y CA 1.017 59.012 58.100 -0.174 0.000 1.164 138 Y CB -0.567 37.712 38.460 -0.301 0.000 0.982 138 Y HN 0.348 nan 8.280 nan 0.000 0.515 139 Y N 0.264 120.574 120.300 0.017 0.000 2.200 139 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 139 Y C 2.501 178.324 175.900 -0.129 0.000 1.137 139 Y CA 1.295 59.377 58.100 -0.030 0.000 1.163 139 Y CB -0.285 38.258 38.460 0.138 0.000 0.988 139 Y HN 0.151 nan 8.280 nan 0.000 0.518 140 E N 0.208 120.438 120.200 0.050 0.000 2.085 140 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 140 E C 1.828 178.303 176.600 -0.207 0.000 0.994 140 E CA 1.278 57.648 56.400 -0.050 0.000 0.801 140 E CB -0.126 29.557 29.700 -0.028 0.000 0.743 140 E HN 0.447 nan 8.360 nan 0.000 0.453 141 N N 0.482 119.013 118.700 -0.282 0.000 2.120 141 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 141 N C 1.744 176.820 175.510 -0.724 0.000 1.024 141 N CA 0.920 53.687 53.050 -0.472 0.000 0.852 141 N CB -0.115 38.169 38.487 -0.338 0.000 1.003 141 N HN 0.148 nan 8.380 nan 0.000 0.424 142 I N 0.532 120.721 120.570 -0.636 0.000 2.286 142 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 142 I C 2.410 178.160 176.117 -0.611 0.000 1.104 142 I CA 0.865 61.744 61.300 -0.703 0.000 1.397 142 I CB -1.817 35.563 38.000 -1.034 0.000 1.072 142 I HN 0.071 nan 8.210 nan 0.000 0.417 143 G N -0.006 108.545 108.800 -0.414 0.000 2.442 143 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 143 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 143 G C 1.901 176.649 174.900 -0.253 0.000 1.141 143 G CA 1.144 46.115 45.100 -0.215 0.000 0.763 143 G HN 0.376 nan 8.290 nan 0.000 0.554 144 S N -0.363 115.127 115.700 -0.350 0.000 2.359 144 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 144 S C 2.228 176.624 174.600 -0.340 0.000 1.035 144 S CA 1.287 59.280 58.200 -0.345 0.000 1.018 144 S CB -0.330 62.608 63.200 -0.438 0.000 0.876 144 S HN 0.568 nan 8.310 nan 0.000 0.448 145 H N 0.407 119.231 119.070 -0.409 0.000 2.357 145 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 145 H C 2.191 177.224 175.328 -0.493 0.000 1.082 145 H CA 1.148 56.855 56.048 -0.568 0.000 1.342 145 H CB -0.643 28.451 29.762 -1.112 0.000 1.389 145 H HN 0.380 nan 8.280 nan 0.000 0.511 146 I N 0.730 121.100 120.570 -0.334 0.000 2.286 146 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 146 I C 2.684 178.748 176.117 -0.089 0.000 1.115 146 I CA 1.070 62.272 61.300 -0.162 0.000 1.392 146 I CB -0.066 37.865 38.000 -0.114 0.000 1.065 146 I HN 0.119 nan 8.210 nan 0.000 0.418 147 K N 0.788 121.126 120.400 -0.103 0.000 2.002 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 147 K C 1.747 178.316 176.600 -0.051 0.000 1.048 147 K CA 1.566 57.814 56.287 -0.065 0.000 0.930 147 K CB -0.041 32.416 32.500 -0.071 0.000 0.714 147 K HN 0.347 nan 8.250 nan 0.000 0.438 148 N N 0.316 118.978 118.700 -0.065 0.000 2.416 148 N HA -0.046 4.694 4.740 -0.000 0.000 0.177 148 N C 1.504 177.000 175.510 -0.022 0.000 1.036 148 N CA 0.840 53.867 53.050 -0.038 0.000 0.901 148 N CB 0.322 38.788 38.487 -0.035 0.000 0.976 148 N HN 0.246 nan 8.380 nan 0.000 0.444 149 L N -1.157 120.049 121.223 -0.027 0.000 2.878 149 L HA 0.324 4.664 4.340 -0.000 0.000 0.253 149 L C 1.533 178.423 176.870 0.034 0.000 1.135 149 L CA 0.070 54.915 54.840 0.009 0.000 0.943 149 L CB -0.015 42.058 42.059 0.023 0.000 1.307 149 L HN 0.006 nan 8.230 nan 0.000 0.545 150 G N 1.707 110.518 108.800 0.020 0.000 2.685 150 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.329 150 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.329 150 G C 0.566 175.504 174.900 0.062 0.000 1.271 150 G CA 0.987 46.108 45.100 0.034 0.000 1.003 150 G HN 0.291 nan 8.290 nan 0.000 0.549 151 D N 0.034 120.461 120.400 0.046 0.000 2.219 151 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 151 D C 2.680 179.005 176.300 0.042 0.000 0.970 151 D CA 1.731 55.757 54.000 0.043 0.000 0.851 151 D CB -0.650 40.175 40.800 0.042 0.000 0.943 151 D HN 0.427 nan 8.370 nan 0.000 0.488 152 T N -0.245 114.338 114.554 0.049 0.000 2.867 152 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 152 T C 1.727 176.455 174.700 0.047 0.000 1.057 152 T CA 0.733 62.857 62.100 0.040 0.000 1.136 152 T CB -0.270 68.621 68.868 0.038 0.000 0.874 152 T HN 0.251 nan 8.240 nan 0.000 0.466 153 Y N 1.430 121.695 120.300 -0.059 0.000 2.243 153 Y HA 0.148 4.698 4.550 -0.000 0.000 0.293 153 Y C 1.887 177.728 175.900 -0.100 0.000 1.124 153 Y CA 0.873 58.920 58.100 -0.088 0.000 1.159 153 Y CB -0.370 38.031 38.460 -0.098 0.000 1.008 153 Y HN 0.077 nan 8.280 nan 0.000 0.527 154 L N -0.108 121.043 121.223 -0.119 0.000 2.275 154 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 154 L C 2.627 179.426 176.870 -0.118 0.000 1.119 154 L CA 0.873 55.543 54.840 -0.283 0.000 0.790 154 L CB -0.745 41.142 42.059 -0.287 0.000 0.919 154 L HN 0.356 nan 8.230 nan 0.000 0.443 155 A N 0.191 122.984 122.820 -0.044 0.000 2.015 155 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 155 A C 2.396 179.960 177.584 -0.032 0.000 1.163 155 A CA 1.608 53.650 52.037 0.008 0.000 0.646 155 A CB -0.295 18.711 19.000 0.010 0.000 0.806 155 A HN 0.357 nan 8.150 nan 0.000 0.448 156 K N -0.471 119.857 120.400 -0.121 0.000 2.167 156 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 156 K C 1.324 177.835 176.600 -0.149 0.000 1.052 156 K CA 1.067 57.267 56.287 -0.145 0.000 0.956 156 K CB -0.091 32.283 32.500 -0.210 0.000 0.735 156 K HN 0.335 nan 8.250 nan 0.000 0.451 157 I N 1.872 122.321 120.570 -0.201 0.000 2.876 157 I HA 0.043 4.213 4.170 -0.000 0.000 0.264 157 I C 0.813 176.996 176.117 0.111 0.000 1.204 157 I CA 0.188 61.431 61.300 -0.095 0.000 1.485 157 I CB -1.298 36.588 38.000 -0.190 0.000 1.103 157 I HN 0.050 nan 8.210 nan 0.000 0.446 158 A N 1.365 124.296 122.820 0.184 0.000 2.550 158 A HA 0.306 4.626 4.320 -0.000 0.000 0.263 158 A C 1.586 179.203 177.584 0.055 0.000 1.065 158 A CA 1.037 53.185 52.037 0.186 0.000 0.786 158 A CB -0.972 18.115 19.000 0.145 0.000 0.985 158 A HN 0.822 nan 8.150 nan 0.000 0.518 159 G N 2.301 111.111 108.800 0.017 0.000 2.175 159 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 159 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 159 G C 0.536 175.441 174.900 0.009 0.000 0.982 159 G CA 0.843 45.939 45.100 -0.006 0.000 0.641 159 G HN 2.007 nan 8.290 nan 0.000 0.527 160 T N 0.049 114.619 114.554 0.027 0.000 2.856 160 T HA 0.522 4.872 4.350 -0.000 0.000 0.306 160 T C -1.910 172.807 174.700 0.028 0.000 1.062 160 T CA -0.873 61.240 62.100 0.023 0.000 1.083 160 T CB 1.294 70.176 68.868 0.024 0.000 0.984 160 T HN 0.115 nan 8.240 nan 0.000 0.542 161 P HA 0.124 nan 4.420 nan 0.000 0.266 161 P C 0.502 177.828 177.300 0.042 0.000 1.193 161 P CA -0.250 62.866 63.100 0.027 0.000 0.770 161 P CB 0.460 32.172 31.700 0.020 0.000 0.836 162 S N -0.734 114.995 115.700 0.048 0.000 2.603 162 S HA 0.105 4.575 4.470 -0.000 0.000 0.232 162 S C 0.821 175.464 174.600 0.072 0.000 1.016 162 S CA -0.252 57.992 58.200 0.073 0.000 0.976 162 S CB -0.300 62.947 63.200 0.079 0.000 0.921 162 S HN 0.415 nan 8.310 nan 0.000 0.516 163 S N 2.810 118.539 115.700 0.048 0.000 2.552 163 S HA 0.202 4.672 4.470 -0.000 0.000 0.289 163 S C 0.981 175.596 174.600 0.024 0.000 1.304 163 S CA 0.587 58.809 58.200 0.036 0.000 1.063 163 S CB 0.398 63.612 63.200 0.023 0.000 0.848 163 S HN 0.618 nan 8.310 nan 0.000 0.499 164 T N 1.690 116.252 114.554 0.014 0.000 3.215 164 T HA 0.588 4.938 4.350 -0.000 0.000 0.271 164 T C 0.954 175.647 174.700 -0.013 0.000 1.012 164 T CA 0.240 62.334 62.100 -0.010 0.000 0.899 164 T CB -0.503 68.345 68.868 -0.034 0.000 1.089 164 T HN 1.453 nan 8.240 nan 0.000 0.552 165 G N 1.222 110.021 108.800 -0.003 0.000 2.445 165 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 165 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 165 G C -0.101 174.799 174.900 -0.001 0.000 1.217 165 G CA -0.415 44.682 45.100 -0.004 0.000 1.002 165 G HN 0.711 nan 8.290 nan 0.000 0.574 166 T N 0.598 115.150 114.554 -0.004 0.000 2.903 166 T HA 0.585 4.935 4.350 -0.000 0.000 0.314 166 T C 1.130 175.829 174.700 -0.001 0.000 1.078 166 T CA 1.192 63.291 62.100 -0.002 0.000 1.114 166 T CB 0.057 68.922 68.868 -0.004 0.000 0.987 166 T HN 2.105 nan 8.240 nan 0.000 0.548 167 A N 3.457 126.278 122.820 0.002 0.000 2.425 167 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 167 A C 0.879 178.464 177.584 0.003 0.000 1.077 167 A CA -0.071 51.969 52.037 0.006 0.000 0.781 167 A CB -0.184 18.821 19.000 0.009 0.000 1.020 167 A HN 1.327 nan 8.150 nan 0.000 0.494 168 S N 0.793 116.497 115.700 0.006 0.000 2.811 168 S HA 0.372 4.842 4.470 -0.000 0.000 0.325 168 S C 0.453 175.059 174.600 0.010 0.000 1.224 168 S CA 0.221 58.425 58.200 0.007 0.000 1.125 168 S CB -0.621 62.587 63.200 0.012 0.000 0.867 168 S HN 1.293 nan 8.310 nan 0.000 0.512 169 K N 2.967 123.372 120.400 0.007 0.000 2.419 169 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 169 K C 0.688 177.303 176.600 0.025 0.000 1.056 169 K CA 0.025 56.317 56.287 0.009 0.000 1.035 169 K CB -0.327 32.176 32.500 0.004 0.000 0.921 169 K HN 1.127 nan 8.250 nan 0.000 0.472 170 G N -0.252 108.569 108.800 0.035 0.000 3.243 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.248 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.248 170 G C 0.229 175.194 174.900 0.108 0.000 1.267 170 G CA 0.022 45.168 45.100 0.076 0.000 0.906 170 G HN 0.600 nan 8.290 nan 0.000 0.592 171 F N 0.383 120.333 119.950 0.001 0.000 2.274 171 F HA 0.248 4.774 4.527 -0.000 0.000 0.288 171 F C 1.727 177.528 175.800 0.002 0.000 1.069 171 F CA 0.989 58.990 58.000 0.001 0.000 1.343 171 F CB -0.105 38.896 39.000 0.002 0.000 1.089 171 F HN 0.303 nan 8.300 nan 0.000 0.517 172 V N 0.000 119.988 119.914 0.124 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.305 62.300 0.008 0.000 1.235 172 V CB 0.000 31.883 31.823 0.100 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556