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 1nfv_1_C 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 0.000 174.900 174.900 0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 4 N N 0.124 118.824 118.700 -0.000 0.000 2.288 4 N HA 0.084 4.824 4.740 -0.000 0.000 0.237 4 N C 0.904 176.414 175.510 0.000 0.000 1.311 4 N CA -0.159 52.891 53.050 -0.000 0.000 0.909 4 N CB 0.882 39.369 38.487 -0.001 0.000 1.167 4 N HN 0.375 nan 8.380 nan 0.000 0.476 5 R N 0.162 120.662 120.500 0.001 0.000 2.081 5 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 5 R C 1.686 177.986 176.300 0.000 0.000 1.131 5 R CA 1.276 57.377 56.100 0.001 0.000 0.960 5 R CB -0.595 29.706 30.300 0.002 0.000 0.856 5 R HN 0.671 nan 8.270 nan 0.000 0.436 6 E N 0.439 120.638 120.200 -0.001 0.000 2.158 6 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 6 E C 1.562 178.159 176.600 -0.004 0.000 0.982 6 E CA 0.780 57.178 56.400 -0.003 0.000 0.823 6 E CB -0.203 29.495 29.700 -0.003 0.000 0.766 6 E HN 0.328 nan 8.360 nan 0.000 0.468 7 D N 0.522 120.919 120.400 -0.004 0.000 2.117 7 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 7 D C 2.037 178.334 176.300 -0.006 0.000 0.987 7 D CA 1.073 55.070 54.000 -0.005 0.000 0.829 7 D CB 0.112 40.909 40.800 -0.004 0.000 0.961 7 D HN 0.005 nan 8.370 nan 0.000 0.460 8 R N 0.227 120.725 120.500 -0.003 0.000 2.092 8 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 8 R C 2.108 178.407 176.300 -0.002 0.000 1.119 8 R CA 0.890 56.989 56.100 -0.001 0.000 0.970 8 R CB 0.054 30.356 30.300 0.003 0.000 0.864 8 R HN 0.120 nan 8.270 nan 0.000 0.440 9 K N 0.183 120.582 120.400 -0.002 0.000 2.097 9 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 9 K C 2.136 178.730 176.600 -0.010 0.000 1.050 9 K CA 1.336 57.622 56.287 -0.002 0.000 0.938 9 K CB -0.099 32.400 32.500 -0.001 0.000 0.718 9 K HN 0.140 nan 8.250 nan 0.000 0.442 10 A N 1.934 124.747 122.820 -0.013 0.000 1.898 10 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 10 A C 2.351 179.918 177.584 -0.029 0.000 1.181 10 A CA 2.300 54.325 52.037 -0.020 0.000 0.620 10 A CB -0.728 18.262 19.000 -0.016 0.000 0.819 10 A HN 0.332 nan 8.150 nan 0.000 0.442 11 K N -0.600 119.784 120.400 -0.026 0.000 2.097 11 K HA 0.070 4.390 4.320 -0.000 0.000 0.206 11 K C 1.978 178.549 176.600 -0.048 0.000 1.049 11 K CA 1.689 57.956 56.287 -0.034 0.000 0.933 11 K CB -1.286 31.201 32.500 -0.022 0.000 0.717 11 K HN 0.323 nan 8.250 nan 0.000 0.442 12 V N 0.889 120.785 119.914 -0.030 0.000 2.407 12 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 12 V C 2.426 178.494 176.094 -0.043 0.000 1.041 12 V CA 1.350 63.637 62.300 -0.022 0.000 1.040 12 V CB -0.301 31.531 31.823 0.015 0.000 0.671 12 V HN 0.517 nan 8.190 nan 0.000 0.455 13 I N 0.292 120.838 120.570 -0.040 0.000 2.335 13 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 13 I C 2.555 178.615 176.117 -0.094 0.000 1.129 13 I CA 1.787 63.056 61.300 -0.051 0.000 1.402 13 I CB -0.275 37.704 38.000 -0.035 0.000 1.069 13 I HN 0.448 nan 8.210 nan 0.000 0.424 14 E N 0.970 121.107 120.200 -0.105 0.000 2.031 14 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 14 E C 2.283 178.730 176.600 -0.256 0.000 0.994 14 E CA 2.213 58.530 56.400 -0.139 0.000 0.800 14 E CB 0.072 29.710 29.700 -0.105 0.000 0.752 14 E HN 0.424 nan 8.360 nan 0.000 0.447 15 V N -0.737 118.975 119.914 -0.336 0.000 2.667 15 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 15 V C 2.295 177.976 176.094 -0.688 0.000 1.065 15 V CA 1.121 62.978 62.300 -0.739 0.000 1.083 15 V CB -0.582 30.780 31.823 -0.767 0.000 0.692 15 V HN 0.213 nan 8.190 nan 0.000 0.468 16 L N 0.520 121.550 121.223 -0.322 0.000 2.093 16 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 16 L C 2.703 179.364 176.870 -0.348 0.000 1.085 16 L CA 1.717 56.376 54.840 -0.302 0.000 0.755 16 L CB -0.674 41.307 42.059 -0.129 0.000 0.904 16 L HN 0.363 nan 8.230 nan 0.000 0.435 17 N N -0.039 118.518 118.700 -0.238 0.000 2.300 17 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 17 N C 1.733 177.144 175.510 -0.166 0.000 1.016 17 N CA 0.911 53.867 53.050 -0.156 0.000 0.876 17 N CB 0.096 38.526 38.487 -0.096 0.000 0.979 17 N HN 0.296 nan 8.380 nan 0.000 0.432 18 K N 0.770 121.017 120.400 -0.255 0.000 2.057 18 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 18 K C 2.028 178.593 176.600 -0.059 0.000 1.049 18 K CA 1.265 57.451 56.287 -0.168 0.000 0.931 18 K CB -0.078 32.260 32.500 -0.270 0.000 0.714 18 K HN 0.087 nan 8.250 nan 0.000 0.440 19 A N 1.481 124.151 122.820 -0.250 0.000 1.877 19 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 19 A C 2.111 179.623 177.584 -0.119 0.000 1.186 19 A CA 1.517 53.456 52.037 -0.162 0.000 0.620 19 A CB -0.493 17.988 19.000 -0.866 0.000 0.822 19 A HN 0.220 nan 8.150 nan 0.000 0.443 20 R N -0.437 119.923 120.500 -0.234 0.000 2.105 20 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 20 R C 2.243 178.624 176.300 0.134 0.000 1.135 20 R CA 1.424 57.566 56.100 0.070 0.000 0.967 20 R CB -0.383 29.951 30.300 0.057 0.000 0.861 20 R HN 0.460 nan 8.270 nan 0.000 0.442 21 A N 0.398 123.265 122.820 0.079 0.000 1.972 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 21 A C 2.104 179.785 177.584 0.161 0.000 1.169 21 A CA 1.401 53.499 52.037 0.102 0.000 0.635 21 A CB -0.334 18.701 19.000 0.057 0.000 0.810 21 A HN 0.346 nan 8.150 nan 0.000 0.446 22 M N -0.850 118.873 119.600 0.206 0.000 2.200 22 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 22 M C 1.947 178.429 176.300 0.302 0.000 1.066 22 M CA 1.109 56.562 55.300 0.255 0.000 1.127 22 M CB -0.283 32.519 32.600 0.336 0.000 1.379 22 M HN 0.314 nan 8.290 nan 0.000 0.420 23 E N 0.719 121.131 120.200 0.354 0.000 2.077 23 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 23 E C 2.101 178.837 176.600 0.226 0.000 0.989 23 E CA 1.194 57.797 56.400 0.339 0.000 0.800 23 E CB -0.468 29.492 29.700 0.433 0.000 0.746 23 E HN 0.537 nan 8.360 nan 0.000 0.452 24 L N 0.731 122.089 121.223 0.225 0.000 2.083 24 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 24 L C 2.800 179.837 176.870 0.278 0.000 1.083 24 L CA 1.238 56.216 54.840 0.230 0.000 0.752 24 L CB -0.644 41.537 42.059 0.204 0.000 0.899 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 H N 0.526 119.668 119.070 0.120 0.000 2.321 25 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 25 H C 2.120 177.435 175.328 -0.020 0.000 1.087 25 H CA 1.715 57.796 56.048 0.055 0.000 1.319 25 H CB 0.292 30.063 29.762 0.014 0.000 1.379 25 H HN 0.317 nan 8.280 nan 0.000 0.501 26 A N 1.256 124.016 122.820 -0.101 0.000 1.908 26 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 26 A C 2.769 180.056 177.584 -0.495 0.000 1.181 26 A CA 1.590 53.352 52.037 -0.459 0.000 0.627 26 A CB -0.815 18.043 19.000 -0.236 0.000 0.818 26 A HN 0.476 nan 8.150 nan 0.000 0.445 27 I N -1.357 119.107 120.570 -0.176 0.000 2.179 27 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 27 I C 2.412 178.403 176.117 -0.211 0.000 1.088 27 I CA 1.747 62.953 61.300 -0.157 0.000 1.357 27 I CB -0.522 37.399 38.000 -0.132 0.000 1.051 27 I HN 0.399 nan 8.210 nan 0.000 0.409 28 H N -0.491 118.482 119.070 -0.161 0.000 2.389 28 H HA -0.176 4.380 4.556 0.000 0.000 0.299 28 H C 2.152 177.375 175.328 -0.176 0.000 1.081 28 H CA 1.374 57.349 56.048 -0.123 0.000 1.345 28 H CB -0.109 29.592 29.762 -0.102 0.000 1.393 28 H HN 0.245 nan 8.280 nan 0.000 0.520 29 Q N 0.145 119.797 119.800 -0.246 0.000 2.046 29 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 29 Q C 1.631 177.591 176.000 -0.067 0.000 0.975 29 Q CA 1.612 57.261 55.803 -0.257 0.000 0.836 29 Q CB -0.326 28.099 28.738 -0.522 0.000 0.896 29 Q HN 0.684 nan 8.270 nan 0.000 0.428 30 Y N -1.362 118.874 120.300 -0.107 0.000 2.314 30 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 30 Y C 2.071 177.898 175.900 -0.121 0.000 1.129 30 Y CA 0.111 58.156 58.100 -0.091 0.000 1.201 30 Y CB 0.055 38.486 38.460 -0.049 0.000 0.999 30 Y HN 0.172 nan 8.280 nan 0.000 0.541 31 M N 0.045 119.626 119.600 -0.032 0.000 2.229 31 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 31 M C 1.714 177.827 176.300 -0.311 0.000 1.063 31 M CA 1.174 56.330 55.300 -0.240 0.000 1.114 31 M CB -1.269 31.173 32.600 -0.264 0.000 1.387 31 M HN 0.294 nan 8.290 nan 0.000 0.420 32 N N 0.515 119.192 118.700 -0.039 0.000 2.104 32 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 32 N C 1.657 177.200 175.510 0.055 0.000 1.024 32 N CA 1.668 54.779 53.050 0.101 0.000 0.853 32 N CB 0.019 38.568 38.487 0.102 0.000 1.008 32 N HN 0.435 nan 8.380 nan 0.000 0.424 33 Q N -1.530 118.281 119.800 0.019 0.000 2.119 33 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 33 Q C 1.817 177.820 176.000 0.006 0.000 0.972 33 Q CA 1.509 57.318 55.803 0.010 0.000 0.847 33 Q CB -0.255 28.470 28.738 -0.022 0.000 0.903 33 Q HN 0.632 nan 8.270 nan 0.000 0.433 34 H N -0.148 118.842 119.070 -0.132 0.000 2.352 34 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 34 H C 1.361 176.624 175.328 -0.109 0.000 1.097 34 H CA 1.925 57.878 56.048 -0.159 0.000 1.311 34 H CB -0.241 29.343 29.762 -0.296 0.000 1.377 34 H HN 0.349 nan 8.280 nan 0.000 0.504 35 Y N -0.294 119.965 120.300 -0.069 0.000 2.293 35 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 35 Y C 2.936 178.765 175.900 -0.118 0.000 1.137 35 Y CA 0.666 58.684 58.100 -0.137 0.000 1.202 35 Y CB -0.030 38.425 38.460 -0.008 0.000 0.990 35 Y HN 0.216 nan 8.280 nan 0.000 0.537 36 S N 0.611 116.355 115.700 0.075 0.000 2.348 36 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 36 S C 2.008 176.620 174.600 0.020 0.000 1.033 36 S CA 1.281 59.511 58.200 0.049 0.000 1.010 36 S CB -0.661 62.574 63.200 0.058 0.000 0.891 36 S HN 0.324 nan 8.310 nan 0.000 0.442 37 L N 1.247 122.484 121.223 0.023 0.000 2.079 37 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 37 L C 2.361 179.226 176.870 -0.010 0.000 1.081 37 L CA 1.376 56.263 54.840 0.077 0.000 0.752 37 L CB -0.592 41.547 42.059 0.133 0.000 0.896 37 L HN 0.239 nan 8.230 nan 0.000 0.433 38 D N -0.130 120.192 120.400 -0.130 0.000 2.097 38 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 38 D C 1.809 178.058 176.300 -0.085 0.000 0.984 38 D CA 1.218 55.138 54.000 -0.135 0.000 0.826 38 D CB 0.019 40.673 40.800 -0.244 0.000 0.973 38 D HN 0.225 nan 8.370 nan 0.000 0.460 39 D N -0.765 119.598 120.400 -0.062 0.000 2.123 39 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 39 D C 1.925 178.167 176.300 -0.096 0.000 0.992 39 D CA 1.100 55.068 54.000 -0.053 0.000 0.833 39 D CB -0.085 40.702 40.800 -0.022 0.000 0.954 39 D HN 0.232 nan 8.370 nan 0.000 0.455 40 M N -0.631 118.894 119.600 -0.124 0.000 2.632 40 M HA -0.040 4.440 4.480 -0.000 0.000 0.256 40 M C 0.275 176.297 176.300 -0.462 0.000 1.080 40 M CA 0.827 55.964 55.300 -0.273 0.000 1.084 40 M CB 0.115 32.558 32.600 -0.260 0.000 1.439 40 M HN -0.068 nan 8.290 nan 0.000 0.509 41 D N -0.281 119.955 120.400 -0.273 0.000 2.800 41 D HA -0.222 4.418 4.640 -0.000 0.000 0.232 41 D C -1.248 174.906 176.300 -0.244 0.000 1.137 41 D CA 0.725 54.593 54.000 -0.221 0.000 0.718 41 D CB -1.420 39.260 40.800 -0.200 0.000 1.084 41 D HN 0.541 nan 8.370 nan 0.000 0.432 42 Y N -0.866 119.437 120.300 0.004 0.000 2.907 42 Y HA 0.435 4.985 4.550 -0.000 0.000 0.332 42 Y C 1.967 177.880 175.900 0.022 0.000 1.211 42 Y CA -0.579 57.525 58.100 0.007 0.000 1.387 42 Y CB 0.867 39.344 38.460 0.029 0.000 1.396 42 Y HN 0.141 nan 8.280 nan 0.000 0.519 43 G N 1.041 109.923 108.800 0.138 0.000 2.553 43 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 43 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 43 G C 1.426 176.393 174.900 0.112 0.000 1.195 43 G CA 1.221 46.378 45.100 0.096 0.000 0.779 43 G HN 0.619 nan 8.290 nan 0.000 0.577 44 E N -0.124 120.135 120.200 0.098 0.000 2.118 44 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 44 E C 2.630 179.320 176.600 0.149 0.000 0.992 44 E CA 0.672 57.129 56.400 0.095 0.000 0.804 44 E CB -0.174 29.562 29.700 0.060 0.000 0.741 44 E HN 0.494 nan 8.360 nan 0.000 0.458 45 L N 0.147 121.481 121.223 0.185 0.000 2.027 45 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 45 L C 2.693 179.730 176.870 0.278 0.000 1.074 45 L CA 0.991 55.998 54.840 0.279 0.000 0.745 45 L CB -0.514 41.724 42.059 0.297 0.000 0.898 45 L HN 0.193 nan 8.230 nan 0.000 0.433 46 A N 0.185 123.143 122.820 0.229 0.000 1.908 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 46 A C 2.527 180.303 177.584 0.320 0.000 1.181 46 A CA 1.949 54.125 52.037 0.232 0.000 0.627 46 A CB -0.748 18.301 19.000 0.082 0.000 0.818 46 A HN 0.417 nan 8.150 nan 0.000 0.445 47 A N 0.050 122.986 122.820 0.193 0.000 1.877 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 47 A C 1.947 179.548 177.584 0.028 0.000 1.186 47 A CA 1.738 53.840 52.037 0.109 0.000 0.620 47 A CB -0.605 18.436 19.000 0.069 0.000 0.822 47 A HN 0.544 nan 8.150 nan 0.000 0.443 48 N N -1.037 117.680 118.700 0.028 0.000 2.244 48 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 48 N C 1.595 177.021 175.510 -0.140 0.000 1.016 48 N CA 1.608 54.587 53.050 -0.119 0.000 0.866 48 N CB -0.336 38.037 38.487 -0.189 0.000 0.980 48 N HN 0.514 nan 8.380 nan 0.000 0.430 49 M N 1.588 121.212 119.600 0.040 0.000 2.117 49 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 49 M C 1.925 178.182 176.300 -0.072 0.000 1.065 49 M CA 1.583 56.905 55.300 0.037 0.000 1.114 49 M CB -0.163 32.530 32.600 0.155 0.000 1.361 49 M HN -0.062 nan 8.290 nan 0.000 0.408 50 K N -0.277 120.042 120.400 -0.135 0.000 2.097 50 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 50 K C 1.791 178.261 176.600 -0.215 0.000 1.050 50 K CA 1.402 57.489 56.287 -0.334 0.000 0.938 50 K CB -0.273 31.841 32.500 -0.643 0.000 0.718 50 K HN 0.455 nan 8.250 nan 0.000 0.442 51 L N 0.780 121.896 121.223 -0.179 0.000 2.141 51 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 51 L C 2.333 179.090 176.870 -0.189 0.000 1.094 51 L CA 0.864 55.606 54.840 -0.164 0.000 0.763 51 L CB -0.269 41.698 42.059 -0.154 0.000 0.908 51 L HN 0.225 nan 8.230 nan 0.000 0.437 52 I N -0.155 120.254 120.570 -0.267 0.000 2.353 52 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 52 I C 2.808 178.823 176.117 -0.169 0.000 1.119 52 I CA 0.932 61.998 61.300 -0.389 0.000 1.417 52 I CB -0.405 37.202 38.000 -0.656 0.000 1.078 52 I HN 0.180 nan 8.210 nan 0.000 0.421 53 A N 1.185 123.974 122.820 -0.051 0.000 1.940 53 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 53 A C 2.257 179.807 177.584 -0.056 0.000 1.176 53 A CA 1.626 53.677 52.037 0.024 0.000 0.631 53 A CB -0.824 18.162 19.000 -0.023 0.000 0.814 53 A HN 0.401 nan 8.150 nan 0.000 0.446 54 I N -0.332 120.179 120.570 -0.098 0.000 2.394 54 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 54 I C 1.755 177.808 176.117 -0.107 0.000 1.136 54 I CA 1.147 62.390 61.300 -0.095 0.000 1.425 54 I CB -0.370 37.574 38.000 -0.093 0.000 1.079 54 I HN 0.219 nan 8.210 nan 0.000 0.425 55 D N 0.854 121.183 120.400 -0.117 0.000 2.104 55 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 55 D C 2.138 178.192 176.300 -0.411 0.000 0.994 55 D CA 1.148 55.034 54.000 -0.191 0.000 0.830 55 D CB -0.187 40.615 40.800 0.005 0.000 0.959 55 D HN 0.309 nan 8.370 nan 0.000 0.452 56 E N 0.098 120.188 120.200 -0.182 0.000 2.106 56 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 56 E C 2.269 178.851 176.600 -0.029 0.000 0.984 56 E CA 0.455 56.809 56.400 -0.076 0.000 0.806 56 E CB -0.336 29.425 29.700 0.103 0.000 0.750 56 E HN 0.437 nan 8.360 nan 0.000 0.458 57 M N 0.378 119.948 119.600 -0.049 0.000 2.108 57 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 57 M C 2.326 178.610 176.300 -0.026 0.000 1.066 57 M CA 1.504 56.790 55.300 -0.023 0.000 1.107 57 M CB -0.293 32.282 32.600 -0.042 0.000 1.356 57 M HN -0.011 nan 8.290 nan 0.000 0.406 58 R N -0.683 119.769 120.500 -0.079 0.000 2.092 58 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 58 R C 1.956 178.244 176.300 -0.020 0.000 1.119 58 R CA 1.471 57.535 56.100 -0.059 0.000 0.970 58 R CB -0.733 29.523 30.300 -0.072 0.000 0.864 58 R HN 0.607 nan 8.270 nan 0.000 0.440 59 H N 0.303 119.323 119.070 -0.083 0.000 2.321 59 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 59 H C 2.278 177.475 175.328 -0.220 0.000 1.087 59 H CA 0.768 56.669 56.048 -0.244 0.000 1.319 59 H CB -0.022 29.708 29.762 -0.053 0.000 1.379 59 H HN 0.303 nan 8.280 nan 0.000 0.501 60 A N 1.114 124.035 122.820 0.169 0.000 1.908 60 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 60 A C 2.207 179.860 177.584 0.115 0.000 1.181 60 A CA 2.006 54.171 52.037 0.213 0.000 0.627 60 A CB -0.510 18.592 19.000 0.170 0.000 0.818 60 A HN 0.577 nan 8.150 nan 0.000 0.445 61 E N -0.086 120.135 120.200 0.035 0.000 2.072 61 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 61 E C 1.832 178.415 176.600 -0.028 0.000 0.985 61 E CA 1.360 57.765 56.400 0.008 0.000 0.801 61 E CB -0.256 29.439 29.700 -0.008 0.000 0.750 61 E HN 0.794 nan 8.360 nan 0.000 0.452 62 N N -0.601 118.031 118.700 -0.112 0.000 2.120 62 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 62 N C 1.724 177.137 175.510 -0.160 0.000 1.024 62 N CA 1.254 54.192 53.050 -0.188 0.000 0.852 62 N CB -0.187 38.105 38.487 -0.324 0.000 1.003 62 N HN 0.146 nan 8.380 nan 0.000 0.424 63 F N 1.304 121.200 119.950 -0.089 0.000 2.102 63 F HA -0.195 4.332 4.527 0.000 0.000 0.298 63 F C 2.664 178.418 175.800 -0.077 0.000 1.105 63 F CA 0.644 58.565 58.000 -0.132 0.000 1.239 63 F CB -0.265 38.660 39.000 -0.125 0.000 0.991 63 F HN 0.080 nan 8.300 nan 0.000 0.474 64 A N 0.175 123.081 122.820 0.143 0.000 1.908 64 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 64 A C 1.967 179.575 177.584 0.040 0.000 1.181 64 A CA 2.015 54.098 52.037 0.076 0.000 0.627 64 A CB -0.827 18.209 19.000 0.061 0.000 0.818 64 A HN 0.455 nan 8.150 nan 0.000 0.445 65 E N -1.135 119.077 120.200 0.021 0.000 2.077 65 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 65 E C 2.315 178.918 176.600 0.005 0.000 0.989 65 E CA 1.262 57.664 56.400 0.003 0.000 0.800 65 E CB -0.123 29.568 29.700 -0.014 0.000 0.746 65 E HN 0.429 nan 8.360 nan 0.000 0.452 66 R N 1.255 121.760 120.500 0.008 0.000 2.075 66 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 66 R C 1.979 178.289 176.300 0.016 0.000 1.126 66 R CA 1.172 57.278 56.100 0.010 0.000 0.963 66 R CB -0.581 29.727 30.300 0.013 0.000 0.858 66 R HN 0.177 nan 8.270 nan 0.000 0.435 67 I N 0.773 121.358 120.570 0.024 0.000 2.208 67 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 67 I C 1.933 178.054 176.117 0.008 0.000 1.097 67 I CA 1.287 62.594 61.300 0.012 0.000 1.363 67 I CB -0.241 37.766 38.000 0.011 0.000 1.051 67 I HN 0.068 nan 8.210 nan 0.000 0.413 68 K N 0.870 121.276 120.400 0.010 0.000 2.097 68 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 68 K C 1.844 178.446 176.600 0.004 0.000 1.050 68 K CA 1.328 57.619 56.287 0.006 0.000 0.938 68 K CB -0.429 32.075 32.500 0.007 0.000 0.718 68 K HN 0.463 nan 8.250 nan 0.000 0.442 69 E N 0.504 120.707 120.200 0.004 0.000 2.204 69 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 69 E C 1.444 178.047 176.600 0.004 0.000 0.990 69 E CA 0.611 57.013 56.400 0.003 0.000 0.821 69 E CB -0.019 29.682 29.700 0.002 0.000 0.750 69 E HN 0.217 nan 8.360 nan 0.000 0.477 70 L N -0.446 120.780 121.223 0.004 0.000 2.628 70 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 70 L C 1.148 178.018 176.870 0.001 0.000 1.137 70 L CA 0.094 54.936 54.840 0.004 0.000 0.909 70 L CB 0.301 42.363 42.059 0.005 0.000 1.137 70 L HN 0.192 nan 8.230 nan 0.000 0.470 71 G N 0.270 109.070 108.800 0.001 0.000 2.160 71 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 71 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 71 G C 0.496 175.394 174.900 -0.002 0.000 1.008 71 G CA 0.054 45.154 45.100 -0.000 0.000 0.724 71 G HN 0.515 nan 8.290 nan 0.000 0.514 72 G N -1.034 107.764 108.800 -0.003 0.000 2.568 72 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 72 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 72 G C -0.482 174.416 174.900 -0.003 0.000 1.347 72 G CA 0.002 45.098 45.100 -0.006 0.000 1.039 72 G HN 0.380 nan 8.290 nan 0.000 0.523 73 E N 0.158 120.355 120.200 -0.005 0.000 2.165 73 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 73 E C -2.470 174.130 176.600 0.000 0.000 0.889 73 E CA -2.294 54.105 56.400 -0.001 0.000 0.756 73 E CB 1.704 31.403 29.700 -0.002 0.000 1.131 73 E HN 0.075 nan 8.360 nan 0.000 0.411 74 P HA 0.099 nan 4.420 nan 0.000 0.276 74 P C -0.361 176.949 177.300 0.016 0.000 1.235 74 P CA -0.303 62.807 63.100 0.016 0.000 0.772 74 P CB 0.895 32.613 31.700 0.030 0.000 0.871 75 T N 1.325 115.887 114.554 0.013 0.000 2.855 75 T HA 0.168 4.518 4.350 -0.000 0.000 0.314 75 T C 1.101 175.819 174.700 0.032 0.000 1.077 75 T CA 0.525 62.634 62.100 0.015 0.000 1.095 75 T CB -0.038 68.834 68.868 0.007 0.000 0.987 75 T HN 0.564 nan 8.240 nan 0.000 0.546 76 T N 0.855 115.426 114.554 0.029 0.000 3.132 76 T HA 0.296 4.646 4.350 -0.000 0.000 0.274 76 T C 0.079 174.801 174.700 0.037 0.000 1.011 76 T CA -0.554 61.569 62.100 0.040 0.000 0.899 76 T CB -0.034 68.853 68.868 0.032 0.000 1.089 76 T HN 0.727 nan 8.240 nan 0.000 0.543 77 Q N 1.968 121.786 119.800 0.029 0.000 2.337 77 Q HA 0.559 4.899 4.340 -0.000 0.000 0.266 77 Q C -0.637 175.381 176.000 0.031 0.000 1.023 77 Q CA -1.213 54.601 55.803 0.017 0.000 0.829 77 Q CB 1.881 30.623 28.738 0.007 0.000 1.306 77 Q HN 0.356 nan 8.270 nan 0.000 0.449 78 K N 0.507 120.918 120.400 0.020 0.000 2.126 78 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 78 K C -0.587 176.044 176.600 0.051 0.000 1.007 78 K CA -0.744 55.581 56.287 0.062 0.000 0.928 78 K CB 0.928 33.465 32.500 0.061 0.000 1.013 78 K HN 0.545 nan 8.250 nan 0.000 0.473 79 E N 0.711 120.950 120.200 0.064 0.000 2.089 79 E HA 0.352 4.702 4.350 -0.000 0.000 0.284 79 E C -0.100 176.444 176.600 -0.094 0.000 1.023 79 E CA 0.606 57.007 56.400 0.001 0.000 0.819 79 E CB 0.314 30.021 29.700 0.012 0.000 1.076 79 E HN 0.856 nan 8.360 nan 0.000 0.396 80 G N 1.981 110.739 108.800 -0.071 0.000 2.710 80 G HA2 0.249 4.209 3.960 -0.000 0.000 0.668 80 G HA3 0.249 4.209 3.960 -0.000 0.000 0.668 80 G C -0.622 174.285 174.900 0.012 0.000 1.320 80 G CA -0.469 44.565 45.100 -0.110 0.000 0.860 80 G HN 0.737 nan 8.290 nan 0.000 0.538 81 K N -0.796 119.623 120.400 0.033 0.000 2.123 81 K HA 0.866 5.186 4.320 -0.000 0.000 0.259 81 K C 0.308 177.045 176.600 0.228 0.000 0.960 81 K CA 0.000 56.349 56.287 0.103 0.000 0.872 81 K CB 1.774 34.303 32.500 0.049 0.000 1.079 81 K HN 1.777 nan 8.250 nan 0.000 0.440 82 V N 2.449 122.452 119.914 0.148 0.000 2.488 82 V HA 0.212 4.332 4.120 -0.000 0.000 0.277 82 V C 0.094 176.226 176.094 0.064 0.000 1.046 82 V CA -0.838 61.506 62.300 0.074 0.000 0.986 82 V CB 1.234 33.051 31.823 -0.009 0.000 0.989 82 V HN 0.566 nan 8.190 nan 0.000 0.475 83 V N 5.596 125.547 119.914 0.063 0.000 2.406 83 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 83 V C 0.643 176.758 176.094 0.035 0.000 1.043 83 V CA -0.199 62.129 62.300 0.046 0.000 0.915 83 V CB 1.280 33.130 31.823 0.045 0.000 0.988 83 V HN 1.070 nan 8.190 nan 0.000 0.466 84 T N 0.778 115.354 114.554 0.035 0.000 2.949 84 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 84 T C 0.969 175.689 174.700 0.033 0.000 1.034 84 T CA -0.008 62.115 62.100 0.039 0.000 1.018 84 T CB 1.652 70.547 68.868 0.045 0.000 1.135 84 T HN 1.629 nan 8.240 nan 0.000 0.532 85 G N 0.560 109.382 108.800 0.037 0.000 2.168 85 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.257 85 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.257 85 G C -0.074 174.843 174.900 0.029 0.000 0.997 85 G CA 0.375 45.494 45.100 0.032 0.000 0.708 85 G HN 0.969 nan 8.290 nan 0.000 0.520 86 Q N 0.162 119.977 119.800 0.025 0.000 2.332 86 Q HA 0.577 4.917 4.340 -0.000 0.000 0.263 86 Q C 0.812 176.829 176.000 0.028 0.000 0.979 86 Q CA 0.255 56.069 55.803 0.017 0.000 0.885 86 Q CB 1.069 29.805 28.738 -0.004 0.000 1.218 86 Q HN 0.700 nan 8.270 nan 0.000 0.405 87 A N 2.367 125.209 122.820 0.037 0.000 2.313 87 A HA 0.164 4.484 4.320 -0.000 0.000 0.261 87 A C 1.139 178.765 177.584 0.070 0.000 1.090 87 A CA -0.590 51.483 52.037 0.060 0.000 0.807 87 A CB 0.485 19.521 19.000 0.060 0.000 1.055 87 A HN 0.703 nan 8.150 nan 0.000 0.492 88 V N 1.579 121.565 119.914 0.119 0.000 2.252 88 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 88 V C -0.481 175.741 176.094 0.213 0.000 1.056 88 V CA 2.811 65.223 62.300 0.187 0.000 1.022 88 V CB -1.602 30.352 31.823 0.219 0.000 0.641 88 V HN 0.810 nan 8.190 nan 0.000 0.445 89 P HA -0.111 nan 4.420 nan 0.000 0.216 89 P C 1.847 179.201 177.300 0.091 0.000 1.150 89 P CA 1.294 64.466 63.100 0.122 0.000 0.837 89 P CB -0.066 31.676 31.700 0.070 0.000 0.786 90 V N -0.709 119.236 119.914 0.052 0.000 2.548 90 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 90 V C 2.321 178.390 176.094 -0.040 0.000 1.055 90 V CA 1.250 63.558 62.300 0.013 0.000 1.065 90 V CB -0.964 30.866 31.823 0.010 0.000 0.681 90 V HN 0.066 nan 8.190 nan 0.000 0.462 91 I N -0.756 119.764 120.570 -0.084 0.000 2.127 91 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 91 I C 2.396 178.238 176.117 -0.459 0.000 1.075 91 I CA 2.202 63.324 61.300 -0.297 0.000 1.334 91 I CB -0.415 37.325 38.000 -0.433 0.000 1.040 91 I HN 0.298 nan 8.210 nan 0.000 0.405 92 Y N 0.320 120.573 120.300 -0.078 0.000 2.314 92 Y HA -0.176 4.374 4.550 -0.000 0.000 0.293 92 Y C 2.617 178.455 175.900 -0.102 0.000 1.129 92 Y CA 1.095 59.129 58.100 -0.110 0.000 1.201 92 Y CB -0.266 38.169 38.460 -0.042 0.000 0.999 92 Y HN 0.187 nan 8.280 nan 0.000 0.541 93 E N 0.347 120.574 120.200 0.046 0.000 2.051 93 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 93 E C 2.299 178.889 176.600 -0.018 0.000 0.991 93 E CA 1.753 58.163 56.400 0.018 0.000 0.799 93 E CB -0.064 29.647 29.700 0.018 0.000 0.748 93 E HN 0.471 nan 8.360 nan 0.000 0.449 94 S N 0.296 115.967 115.700 -0.048 0.000 2.406 94 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 94 S C 1.523 176.086 174.600 -0.062 0.000 1.020 94 S CA 1.212 59.389 58.200 -0.038 0.000 0.965 94 S CB -0.158 63.025 63.200 -0.028 0.000 0.798 94 S HN 0.185 nan 8.310 nan 0.000 0.488 95 D N 2.451 122.727 120.400 -0.207 0.000 2.144 95 D HA 0.124 4.764 4.640 -0.000 0.000 0.200 95 D C 2.284 178.493 176.300 -0.152 0.000 0.978 95 D CA 1.378 55.159 54.000 -0.365 0.000 0.833 95 D CB -0.689 39.341 40.800 -1.283 0.000 0.961 95 D HN 0.531 nan 8.370 nan 0.000 0.470 96 A N 1.198 123.991 122.820 -0.045 0.000 1.877 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 96 A C 1.807 179.444 177.584 0.089 0.000 1.186 96 A CA 1.786 53.897 52.037 0.122 0.000 0.620 96 A CB -0.488 18.580 19.000 0.113 0.000 0.822 96 A HN 0.052 nan 8.150 nan 0.000 0.443 97 D N -0.845 119.582 120.400 0.044 0.000 2.123 97 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 97 D C 2.038 178.366 176.300 0.047 0.000 0.992 97 D CA 1.637 55.658 54.000 0.035 0.000 0.833 97 D CB -0.438 40.373 40.800 0.017 0.000 0.954 97 D HN 0.737 nan 8.370 nan 0.000 0.455 98 Q N 0.373 120.214 119.800 0.068 0.000 2.084 98 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 98 Q C 1.788 177.858 176.000 0.117 0.000 0.978 98 Q CA 1.103 56.962 55.803 0.094 0.000 0.844 98 Q CB 0.227 29.054 28.738 0.149 0.000 0.898 98 Q HN 0.157 nan 8.270 nan 0.000 0.426 99 E N 0.629 120.938 120.200 0.182 0.000 2.072 99 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 99 E C 1.598 178.247 176.600 0.083 0.000 0.985 99 E CA 1.395 57.913 56.400 0.197 0.000 0.801 99 E CB -0.190 29.700 29.700 0.317 0.000 0.750 99 E HN 0.507 nan 8.360 nan 0.000 0.452 100 D N 0.672 121.115 120.400 0.072 0.000 2.123 100 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 100 D C 1.880 178.168 176.300 -0.019 0.000 0.992 100 D CA 1.713 55.729 54.000 0.026 0.000 0.833 100 D CB 0.022 40.839 40.800 0.028 0.000 0.954 100 D HN 0.120 nan 8.370 nan 0.000 0.455 101 A N -0.729 122.077 122.820 -0.023 0.000 1.969 101 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 101 A C 2.339 179.848 177.584 -0.126 0.000 1.169 101 A CA 1.907 53.907 52.037 -0.061 0.000 0.635 101 A CB -0.887 18.087 19.000 -0.042 0.000 0.810 101 A HN 0.308 nan 8.150 nan 0.000 0.445 102 T N 0.464 114.928 114.554 -0.150 0.000 2.674 102 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 102 T C 1.791 176.208 174.700 -0.473 0.000 1.039 102 T CA 1.628 63.504 62.100 -0.373 0.000 1.150 102 T CB -0.417 68.257 68.868 -0.324 0.000 0.864 102 T HN 0.424 nan 8.240 nan 0.000 0.427 103 I N 0.904 121.331 120.570 -0.239 0.000 2.208 103 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 103 I C 2.780 178.835 176.117 -0.103 0.000 1.097 103 I CA 1.114 62.340 61.300 -0.122 0.000 1.363 103 I CB -0.310 37.669 38.000 -0.035 0.000 1.051 103 I HN 0.151 nan 8.210 nan 0.000 0.413 104 E N 0.872 121.000 120.200 -0.120 0.000 2.051 104 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 104 E C 2.364 178.844 176.600 -0.200 0.000 0.991 104 E CA 1.615 57.942 56.400 -0.122 0.000 0.799 104 E CB -0.366 29.272 29.700 -0.103 0.000 0.748 104 E HN 0.510 nan 8.360 nan 0.000 0.449 105 A N 0.719 123.374 122.820 -0.275 0.000 1.877 105 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 105 A C 2.061 179.236 177.584 -0.682 0.000 1.186 105 A CA 1.324 53.059 52.037 -0.503 0.000 0.620 105 A CB -0.777 17.983 19.000 -0.400 0.000 0.822 105 A HN 0.220 nan 8.150 nan 0.000 0.443 106 Y N 0.669 120.707 120.300 -0.437 0.000 2.373 106 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 106 Y C 2.936 178.664 175.900 -0.286 0.000 1.129 106 Y CA 0.467 58.407 58.100 -0.268 0.000 1.226 106 Y CB -1.075 37.502 38.460 0.195 0.000 1.000 106 Y HN 0.285 nan 8.280 nan 0.000 0.549 107 S N -0.106 115.563 115.700 -0.051 0.000 2.382 107 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 107 S C 1.936 176.457 174.600 -0.132 0.000 1.027 107 S CA 1.262 59.425 58.200 -0.062 0.000 0.991 107 S CB -0.250 62.924 63.200 -0.043 0.000 0.823 107 S HN 0.549 nan 8.310 nan 0.000 0.469 108 Q N 0.104 119.771 119.800 -0.221 0.000 2.079 108 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 108 Q C 1.835 177.753 176.000 -0.137 0.000 0.974 108 Q CA 1.347 57.037 55.803 -0.188 0.000 0.840 108 Q CB -0.363 28.242 28.738 -0.221 0.000 0.898 108 Q HN 0.586 nan 8.270 nan 0.000 0.430 109 F N 0.639 120.412 119.950 -0.295 0.000 2.161 109 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 109 F C 2.287 177.724 175.800 -0.605 0.000 1.089 109 F CA 0.336 58.012 58.000 -0.540 0.000 1.282 109 F CB -0.172 38.237 39.000 -0.985 0.000 1.010 109 F HN 0.133 nan 8.300 nan 0.000 0.485 110 L N 0.614 121.609 121.223 -0.381 0.000 2.131 110 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 110 L C 2.390 179.223 176.870 -0.061 0.000 1.092 110 L CA 1.552 56.284 54.840 -0.180 0.000 0.759 110 L CB -0.323 41.717 42.059 -0.031 0.000 0.903 110 L HN 0.039 nan 8.230 nan 0.000 0.435 111 K N -1.010 119.356 120.400 -0.058 0.000 2.097 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 111 K C 1.891 178.482 176.600 -0.014 0.000 1.050 111 K CA 1.345 57.617 56.287 -0.024 0.000 0.938 111 K CB 0.031 32.516 32.500 -0.026 0.000 0.718 111 K HN 0.217 nan 8.250 nan 0.000 0.442 112 V N 0.704 120.607 119.914 -0.017 0.000 2.287 112 V HA -0.382 3.738 4.120 -0.000 0.000 0.248 112 V C 2.360 178.451 176.094 -0.005 0.000 1.053 112 V CA 1.881 64.176 62.300 -0.009 0.000 1.027 112 V CB -0.491 31.327 31.823 -0.008 0.000 0.646 112 V HN 0.520 nan 8.190 nan 0.000 0.447 113 C N -0.155 119.142 119.300 -0.004 0.000 2.398 113 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 113 C C 2.750 177.760 174.990 0.033 0.000 1.222 113 C CA 0.948 59.988 59.018 0.036 0.000 1.746 113 C CB -1.097 26.701 27.740 0.098 0.000 2.039 113 C HN 0.532 nan 8.230 nan 0.000 0.470 114 K N 0.759 121.175 120.400 0.026 0.000 2.097 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 114 K C 1.781 178.391 176.600 0.016 0.000 1.049 114 K CA 1.317 57.618 56.287 0.024 0.000 0.933 114 K CB -0.401 32.111 32.500 0.020 0.000 0.717 114 K HN 0.633 nan 8.250 nan 0.000 0.442 115 E N 0.756 120.961 120.200 0.010 0.000 2.153 115 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 115 E C 1.539 178.144 176.600 0.007 0.000 0.988 115 E CA 0.763 57.167 56.400 0.007 0.000 0.811 115 E CB 0.168 29.869 29.700 0.003 0.000 0.746 115 E HN 0.211 nan 8.360 nan 0.000 0.466 116 Q N -0.560 119.246 119.800 0.009 0.000 2.280 116 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 116 Q C 0.729 176.737 176.000 0.013 0.000 0.903 116 Q CA 0.546 56.355 55.803 0.009 0.000 0.948 116 Q CB 0.920 29.663 28.738 0.008 0.000 1.058 116 Q HN 0.358 nan 8.270 nan 0.000 0.493 117 G N 2.323 111.132 108.800 0.016 0.000 2.273 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 117 G C -0.430 174.484 174.900 0.023 0.000 1.047 117 G CA 0.508 45.619 45.100 0.017 0.000 0.869 117 G HN 0.312 nan 8.290 nan 0.000 0.502 118 D N 0.142 120.561 120.400 0.031 0.000 2.477 118 D HA 0.406 5.046 4.640 -0.000 0.000 0.239 118 D C 1.604 177.936 176.300 0.052 0.000 1.102 118 D CA -0.910 53.114 54.000 0.040 0.000 0.901 118 D CB 0.117 40.945 40.800 0.046 0.000 1.026 118 D HN -0.022 nan 8.370 nan 0.000 0.515 119 I N 2.680 123.275 120.570 0.042 0.000 2.353 119 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 119 I C 2.348 178.494 176.117 0.048 0.000 1.119 119 I CA 0.561 61.887 61.300 0.043 0.000 1.417 119 I CB -0.687 37.331 38.000 0.030 0.000 1.078 119 I HN 0.264 nan 8.210 nan 0.000 0.421 120 V N 0.828 120.766 119.914 0.040 0.000 2.343 120 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 120 V C 2.515 178.637 176.094 0.046 0.000 1.051 120 V CA 2.238 64.558 62.300 0.032 0.000 1.036 120 V CB -1.068 30.767 31.823 0.020 0.000 0.654 120 V HN 0.413 nan 8.190 nan 0.000 0.451 121 T N 0.262 114.860 114.554 0.073 0.000 2.857 121 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 121 T C 2.084 176.915 174.700 0.218 0.000 1.048 121 T CA 1.307 63.478 62.100 0.118 0.000 1.139 121 T CB -0.374 68.586 68.868 0.153 0.000 0.874 121 T HN 0.543 nan 8.240 nan 0.000 0.455 122 A N 2.256 125.193 122.820 0.195 0.000 1.908 122 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 122 A C 2.408 180.099 177.584 0.179 0.000 1.181 122 A CA 1.203 53.368 52.037 0.213 0.000 0.627 122 A CB -0.419 18.654 19.000 0.122 0.000 0.818 122 A HN 0.283 nan 8.150 nan 0.000 0.445 123 R N -1.145 119.418 120.500 0.104 0.000 2.096 123 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 123 R C 2.085 178.410 176.300 0.042 0.000 1.127 123 R CA 1.356 57.495 56.100 0.065 0.000 0.968 123 R CB -0.913 29.408 30.300 0.034 0.000 0.861 123 R HN 0.532 nan 8.270 nan 0.000 0.440 124 L N 0.360 121.591 121.223 0.012 0.000 2.017 124 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 124 L C 2.014 178.815 176.870 -0.115 0.000 1.073 124 L CA 1.677 56.456 54.840 -0.102 0.000 0.745 124 L CB -0.692 41.262 42.059 -0.175 0.000 0.894 124 L HN -0.025 nan 8.230 nan 0.000 0.432 125 F N 0.225 120.218 119.950 0.071 0.000 2.134 125 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 125 F C 2.447 178.293 175.800 0.076 0.000 1.097 125 F CA 1.692 59.749 58.000 0.096 0.000 1.264 125 F CB -0.299 38.763 39.000 0.104 0.000 1.001 125 F HN 0.204 nan 8.300 nan 0.000 0.479 126 E N -0.031 120.303 120.200 0.223 0.000 2.058 126 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 126 E C 2.278 178.925 176.600 0.078 0.000 0.997 126 E CA 1.311 57.793 56.400 0.136 0.000 0.801 126 E CB -0.228 29.528 29.700 0.093 0.000 0.746 126 E HN 0.433 nan 8.360 nan 0.000 0.450 127 R N 0.350 120.868 120.500 0.030 0.000 2.075 127 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 127 R C 2.449 178.728 176.300 -0.036 0.000 1.126 127 R CA 1.019 57.114 56.100 -0.009 0.000 0.963 127 R CB -0.234 30.044 30.300 -0.037 0.000 0.858 127 R HN 0.202 nan 8.270 nan 0.000 0.435 128 I N 0.620 121.137 120.570 -0.089 0.000 2.252 128 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 128 I C 2.183 178.292 176.117 -0.014 0.000 1.102 128 I CA 1.211 62.385 61.300 -0.209 0.000 1.385 128 I CB -0.203 37.531 38.000 -0.442 0.000 1.064 128 I HN 0.126 nan 8.210 nan 0.000 0.414 129 I N 0.740 121.398 120.570 0.146 0.000 2.264 129 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 129 I C 2.384 178.540 176.117 0.064 0.000 1.111 129 I CA 1.494 62.893 61.300 0.165 0.000 1.382 129 I CB -0.406 37.711 38.000 0.195 0.000 1.060 129 I HN 0.270 nan 8.210 nan 0.000 0.418 130 E N 0.547 120.769 120.200 0.037 0.000 2.153 130 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 130 E C 2.013 178.597 176.600 -0.026 0.000 0.988 130 E CA 1.073 57.479 56.400 0.010 0.000 0.811 130 E CB -0.045 29.661 29.700 0.010 0.000 0.746 130 E HN 0.587 nan 8.360 nan 0.000 0.466 131 E N 0.580 120.752 120.200 -0.047 0.000 2.107 131 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 131 E C 1.936 178.343 176.600 -0.322 0.000 0.982 131 E CA 0.553 56.871 56.400 -0.136 0.000 0.809 131 E CB 0.084 29.779 29.700 -0.007 0.000 0.756 131 E HN 0.193 nan 8.360 nan 0.000 0.459 132 E N 0.964 121.083 120.200 -0.135 0.000 2.153 132 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 132 E C 2.025 178.622 176.600 -0.004 0.000 0.988 132 E CA 0.947 57.313 56.400 -0.056 0.000 0.811 132 E CB -0.152 29.592 29.700 0.073 0.000 0.746 132 E HN 0.177 nan 8.360 nan 0.000 0.466 133 Q N 1.149 120.945 119.800 -0.007 0.000 2.124 133 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 133 Q C 2.003 178.019 176.000 0.026 0.000 0.977 133 Q CA 1.869 57.686 55.803 0.023 0.000 0.850 133 Q CB -0.423 28.326 28.738 0.018 0.000 0.901 133 Q HN 0.213 nan 8.270 nan 0.000 0.429 134 A N -0.386 122.424 122.820 -0.016 0.000 1.908 134 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 134 A C 1.842 179.485 177.584 0.099 0.000 1.181 134 A CA 1.788 53.836 52.037 0.017 0.000 0.627 134 A CB -0.998 17.992 19.000 -0.017 0.000 0.818 134 A HN 0.707 nan 8.150 nan 0.000 0.445 135 H N -1.549 117.524 119.070 0.005 0.000 2.326 135 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 135 H C 2.118 177.430 175.328 -0.027 0.000 1.081 135 H CA 1.084 57.084 56.048 -0.080 0.000 1.334 135 H CB -0.102 29.677 29.762 0.028 0.000 1.385 135 H HN 0.428 nan 8.280 nan 0.000 0.504 136 L N 0.779 122.141 121.223 0.231 0.000 1.989 136 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 136 L C 2.203 179.160 176.870 0.145 0.000 1.071 136 L CA 1.917 56.888 54.840 0.218 0.000 0.749 136 L CB -0.968 41.183 42.059 0.152 0.000 0.890 136 L HN 0.117 nan 8.230 nan 0.000 0.431 137 T N -1.293 113.319 114.554 0.096 0.000 2.720 137 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 137 T C 1.649 176.377 174.700 0.046 0.000 1.037 137 T CA 1.925 64.059 62.100 0.057 0.000 1.144 137 T CB -0.569 68.327 68.868 0.047 0.000 0.864 137 T HN 0.569 nan 8.240 nan 0.000 0.444 138 Y N 0.558 120.815 120.300 -0.071 0.000 2.145 138 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 138 Y C 2.007 177.863 175.900 -0.074 0.000 1.145 138 Y CA 1.157 59.181 58.100 -0.128 0.000 1.148 138 Y CB -0.606 37.703 38.460 -0.251 0.000 0.981 138 Y HN 0.354 nan 8.280 nan 0.000 0.507 139 Y N 0.275 120.591 120.300 0.026 0.000 2.293 139 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 139 Y C 2.447 178.289 175.900 -0.096 0.000 1.137 139 Y CA 1.146 59.242 58.100 -0.007 0.000 1.202 139 Y CB -0.143 38.397 38.460 0.134 0.000 0.990 139 Y HN 0.213 nan 8.280 nan 0.000 0.537 140 E N 0.080 120.316 120.200 0.060 0.000 2.077 140 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 140 E C 1.762 178.249 176.600 -0.189 0.000 0.989 140 E CA 1.024 57.401 56.400 -0.038 0.000 0.800 140 E CB -0.097 29.591 29.700 -0.020 0.000 0.746 140 E HN 0.452 nan 8.360 nan 0.000 0.452 141 N N 0.708 119.249 118.700 -0.265 0.000 2.106 141 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 141 N C 1.768 176.892 175.510 -0.644 0.000 1.029 141 N CA 0.897 53.680 53.050 -0.444 0.000 0.848 141 N CB -0.148 38.147 38.487 -0.319 0.000 1.007 141 N HN 0.120 nan 8.380 nan 0.000 0.423 142 I N 0.694 120.915 120.570 -0.582 0.000 2.226 142 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 142 I C 2.385 178.177 176.117 -0.542 0.000 1.100 142 I CA 1.031 61.948 61.300 -0.637 0.000 1.374 142 I CB -1.812 35.603 38.000 -0.975 0.000 1.057 142 I HN 0.098 nan 8.210 nan 0.000 0.413 143 G N 0.218 108.807 108.800 -0.352 0.000 2.442 143 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 143 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 143 G C 1.840 176.606 174.900 -0.222 0.000 1.141 143 G CA 1.089 46.084 45.100 -0.175 0.000 0.763 143 G HN 0.401 nan 8.290 nan 0.000 0.554 144 S N -0.090 115.415 115.700 -0.325 0.000 2.368 144 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 144 S C 2.132 176.531 174.600 -0.336 0.000 1.029 144 S CA 0.913 58.919 58.200 -0.324 0.000 0.988 144 S CB -0.344 62.618 63.200 -0.396 0.000 0.838 144 S HN 0.501 nan 8.310 nan 0.000 0.462 145 H N 0.996 119.823 119.070 -0.405 0.000 2.389 145 H HA 0.106 4.662 4.556 -0.000 0.000 0.299 145 H C 2.118 177.163 175.328 -0.472 0.000 1.081 145 H CA 0.878 56.579 56.048 -0.579 0.000 1.345 145 H CB -0.548 28.506 29.762 -1.181 0.000 1.393 145 H HN 0.353 nan 8.280 nan 0.000 0.520 146 I N 0.639 121.041 120.570 -0.280 0.000 2.226 146 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 146 I C 2.679 178.759 176.117 -0.061 0.000 1.100 146 I CA 1.095 62.328 61.300 -0.111 0.000 1.374 146 I CB -0.122 37.826 38.000 -0.087 0.000 1.057 146 I HN 0.140 nan 8.210 nan 0.000 0.413 147 K N 0.934 121.285 120.400 -0.080 0.000 1.985 147 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 147 K C 1.837 178.412 176.600 -0.041 0.000 1.047 147 K CA 1.693 57.949 56.287 -0.052 0.000 0.932 147 K CB -0.020 32.441 32.500 -0.064 0.000 0.716 147 K HN 0.268 nan 8.250 nan 0.000 0.439 148 N N 0.245 118.912 118.700 -0.054 0.000 2.376 148 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 148 N C 1.482 176.983 175.510 -0.015 0.000 1.024 148 N CA 0.863 53.893 53.050 -0.033 0.000 0.893 148 N CB 0.296 38.762 38.487 -0.035 0.000 0.980 148 N HN 0.243 nan 8.380 nan 0.000 0.439 149 L N -1.302 119.913 121.223 -0.013 0.000 2.878 149 L HA 0.318 4.658 4.340 -0.000 0.000 0.253 149 L C 1.473 178.367 176.870 0.040 0.000 1.135 149 L CA 0.103 54.952 54.840 0.016 0.000 0.943 149 L CB 0.035 42.107 42.059 0.022 0.000 1.307 149 L HN 0.023 nan 8.230 nan 0.000 0.545 150 G N 1.495 110.315 108.800 0.033 0.000 2.672 150 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.324 150 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.324 150 G C 0.503 175.440 174.900 0.061 0.000 1.286 150 G CA 0.902 46.027 45.100 0.041 0.000 1.004 150 G HN 0.275 nan 8.290 nan 0.000 0.548 151 D N -0.284 120.142 120.400 0.043 0.000 2.264 151 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 151 D C 2.441 178.759 176.300 0.030 0.000 0.966 151 D CA 1.709 55.731 54.000 0.037 0.000 0.864 151 D CB -0.432 40.390 40.800 0.037 0.000 0.933 151 D HN 0.435 nan 8.370 nan 0.000 0.499 152 T N -1.048 113.531 114.554 0.040 0.000 2.821 152 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 152 T C 1.835 176.556 174.700 0.035 0.000 1.046 152 T CA 0.809 62.928 62.100 0.031 0.000 1.139 152 T CB -0.283 68.603 68.868 0.031 0.000 0.871 152 T HN 0.193 nan 8.240 nan 0.000 0.454 153 Y N 1.102 121.360 120.300 -0.071 0.000 2.263 153 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 153 Y C 1.924 177.747 175.900 -0.129 0.000 1.130 153 Y CA 1.085 59.121 58.100 -0.108 0.000 1.179 153 Y CB -0.325 38.065 38.460 -0.118 0.000 0.998 153 Y HN 0.190 nan 8.280 nan 0.000 0.532 154 L N -0.290 120.825 121.223 -0.181 0.000 2.141 154 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 154 L C 2.731 179.492 176.870 -0.182 0.000 1.094 154 L CA 1.002 55.627 54.840 -0.360 0.000 0.763 154 L CB -0.920 40.975 42.059 -0.274 0.000 0.908 154 L HN 0.331 nan 8.230 nan 0.000 0.437 155 A N 0.564 123.339 122.820 -0.075 0.000 1.972 155 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 155 A C 2.392 179.944 177.584 -0.055 0.000 1.169 155 A CA 1.939 53.967 52.037 -0.014 0.000 0.635 155 A CB -0.399 18.599 19.000 -0.003 0.000 0.810 155 A HN 0.405 nan 8.150 nan 0.000 0.446 156 K N -0.352 119.966 120.400 -0.138 0.000 2.148 156 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 156 K C 1.436 177.939 176.600 -0.162 0.000 1.050 156 K CA 1.439 57.637 56.287 -0.147 0.000 0.942 156 K CB -0.162 32.227 32.500 -0.185 0.000 0.724 156 K HN 0.364 nan 8.250 nan 0.000 0.446 157 I N 1.806 122.228 120.570 -0.247 0.000 2.716 157 I HA 0.032 4.202 4.170 -0.000 0.000 0.259 157 I C 0.961 177.129 176.117 0.086 0.000 1.172 157 I CA 0.286 61.494 61.300 -0.153 0.000 1.478 157 I CB -1.513 36.299 38.000 -0.315 0.000 1.104 157 I HN 0.095 nan 8.210 nan 0.000 0.439 158 A N 1.393 124.317 122.820 0.173 0.000 2.563 158 A HA 0.305 4.625 4.320 -0.000 0.000 0.256 158 A C 1.588 179.210 177.584 0.065 0.000 1.056 158 A CA 1.005 53.159 52.037 0.196 0.000 0.775 158 A CB -0.827 18.263 19.000 0.150 0.000 0.973 158 A HN 0.839 nan 8.150 nan 0.000 0.516 159 G N 2.362 111.179 108.800 0.029 0.000 2.159 159 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 159 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 159 G C 0.533 175.442 174.900 0.015 0.000 0.977 159 G CA 1.053 46.156 45.100 0.005 0.000 0.652 159 G HN 2.025 nan 8.290 nan 0.000 0.531 160 T N -0.515 114.057 114.554 0.031 0.000 2.813 160 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 160 T C -2.016 172.701 174.700 0.028 0.000 1.036 160 T CA -1.029 61.085 62.100 0.023 0.000 1.044 160 T CB 1.443 70.324 68.868 0.021 0.000 0.993 160 T HN 0.105 nan 8.240 nan 0.000 0.535 161 P HA 0.202 nan 4.420 nan 0.000 0.268 161 P C 0.437 177.762 177.300 0.042 0.000 1.205 161 P CA -0.430 62.687 63.100 0.027 0.000 0.771 161 P CB 0.631 32.343 31.700 0.021 0.000 0.858 162 S N -0.314 115.416 115.700 0.049 0.000 2.539 162 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 162 S C 0.785 175.431 174.600 0.077 0.000 0.987 162 S CA -0.261 57.984 58.200 0.075 0.000 0.929 162 S CB -0.422 62.827 63.200 0.081 0.000 0.832 162 S HN 0.449 nan 8.310 nan 0.000 0.492 163 S N 2.270 118.001 115.700 0.050 0.000 2.560 163 S HA 0.208 4.678 4.470 -0.000 0.000 0.284 163 S C 1.060 175.675 174.600 0.025 0.000 1.327 163 S CA 0.424 58.647 58.200 0.038 0.000 1.055 163 S CB 0.632 63.847 63.200 0.025 0.000 0.868 163 S HN 0.561 nan 8.310 nan 0.000 0.506 164 T N 1.365 115.927 114.554 0.012 0.000 3.092 164 T HA 0.588 4.938 4.350 -0.000 0.000 0.258 164 T C 1.048 175.740 174.700 -0.013 0.000 1.031 164 T CA 0.223 62.316 62.100 -0.011 0.000 0.925 164 T CB -0.385 68.461 68.868 -0.037 0.000 1.036 164 T HN 1.550 nan 8.240 nan 0.000 0.544 165 G N 1.845 110.643 108.800 -0.003 0.000 2.297 165 G HA2 0.153 4.113 3.960 -0.000 0.000 0.209 165 G HA3 0.153 4.113 3.960 -0.000 0.000 0.209 165 G C -0.243 174.656 174.900 -0.002 0.000 1.267 165 G CA -0.423 44.675 45.100 -0.004 0.000 1.127 165 G HN 0.974 nan 8.290 nan 0.000 0.498 166 T N -0.439 114.113 114.554 -0.004 0.000 2.930 166 T HA 0.663 5.013 4.350 -0.000 0.000 0.306 166 T C 0.946 175.645 174.700 -0.002 0.000 1.045 166 T CA 1.009 63.108 62.100 -0.002 0.000 1.134 166 T CB 1.106 69.971 68.868 -0.004 0.000 0.961 166 T HN 2.297 nan 8.240 nan 0.000 0.545 167 A N 3.831 126.652 122.820 0.002 0.000 2.565 167 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 167 A C 1.098 178.683 177.584 0.001 0.000 1.053 167 A CA -0.061 51.979 52.037 0.004 0.000 0.755 167 A CB -0.626 18.379 19.000 0.008 0.000 0.980 167 A HN 1.647 nan 8.150 nan 0.000 0.506 168 S N 2.199 117.900 115.700 0.002 0.000 2.811 168 S HA 0.123 4.593 4.470 -0.000 0.000 0.325 168 S C -0.109 174.495 174.600 0.007 0.000 1.224 168 S CA -0.172 58.030 58.200 0.002 0.000 1.125 168 S CB -0.264 62.939 63.200 0.004 0.000 0.867 168 S HN 0.493 nan 8.310 nan 0.000 0.512 169 K N 3.413 123.815 120.400 0.003 0.000 2.430 169 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 169 K C 0.872 177.484 176.600 0.019 0.000 1.063 169 K CA 0.778 57.067 56.287 0.004 0.000 1.071 169 K CB -0.043 32.456 32.500 -0.001 0.000 0.899 169 K HN 0.786 nan 8.250 nan 0.000 0.473 170 G N 0.966 109.783 108.800 0.028 0.000 3.140 170 G HA2 0.343 4.303 3.960 -0.000 0.000 0.271 170 G HA3 0.343 4.303 3.960 -0.000 0.000 0.271 170 G C -0.357 174.598 174.900 0.091 0.000 1.370 170 G CA -0.736 44.404 45.100 0.067 0.000 1.014 170 G HN 0.519 nan 8.290 nan 0.000 0.541 171 F N 0.250 120.200 119.950 0.000 0.000 2.179 171 F HA 0.163 4.690 4.527 0.000 0.000 0.292 171 F C 1.709 177.510 175.800 0.001 0.000 1.089 171 F CA 1.106 59.107 58.000 0.001 0.000 1.295 171 F CB -0.063 38.938 39.000 0.001 0.000 1.041 171 F HN 0.284 nan 8.300 nan 0.000 0.487 172 V N 0.000 119.975 119.914 0.102 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.301 62.300 0.002 0.000 1.235 172 V CB 0.000 31.876 31.823 0.089 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556