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 1yc7_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cAVSGXTYSP cTTGWYRQAP GKEREWVSSI DATA SEQUENCE SSPGTIYYQD SVKGRFTISR DNAKNTVYLQ MNSLQREDTG MYYcQIQcGV DATA SEQUENCE RSIREYWGQG TQVTVSS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.922 176.094 -0.287 0.000 1.182 2 V CA 0.000 62.211 62.300 -0.149 0.000 1.235 2 V CB 0.000 nan 31.823 nan 0.000 1.184 3 Q N 2.928 122.322 119.800 -0.676 0.000 2.124 3 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 3 Q C 0.111 175.950 176.000 -0.268 0.000 0.977 3 Q CA 1.669 57.139 55.803 -0.555 0.000 0.850 3 Q CB 0.084 28.348 28.738 -0.790 0.000 0.901 3 Q HN 0.773 nan 8.270 nan 0.000 0.429 4 L N 0.652 121.820 121.223 -0.092 0.000 2.410 4 L HA 0.532 4.872 4.340 0.000 0.000 0.270 4 L C -1.365 175.574 176.870 0.115 0.000 0.983 4 L CA -1.035 53.843 54.840 0.063 0.000 0.822 4 L CB 2.458 44.608 42.059 0.153 0.000 1.285 4 L HN -0.235 nan 8.230 nan 0.000 0.409 5 V N 1.954 121.899 119.914 0.052 0.000 2.482 5 V HA 0.327 4.447 4.120 0.000 0.000 0.295 5 V C -0.456 175.681 176.094 0.072 0.000 1.026 5 V CA -0.667 61.676 62.300 0.071 0.000 0.856 5 V CB 1.908 33.762 31.823 0.051 0.000 1.001 5 V HN 0.696 nan 8.190 nan 0.000 0.424 6 E N 2.507 122.769 120.200 0.103 0.000 2.318 6 E HA 0.803 5.153 4.350 0.000 0.000 0.265 6 E C -0.012 176.671 176.600 0.138 0.000 1.069 6 E CA -0.259 56.239 56.400 0.164 0.000 0.893 6 E CB 1.627 31.465 29.700 0.231 0.000 1.076 6 E HN 0.866 nan 8.360 nan 0.000 0.414 7 S N -0.833 114.962 115.700 0.159 0.000 2.615 7 S HA 0.697 5.167 4.470 0.000 0.000 0.269 7 S C 0.501 175.147 174.600 0.077 0.000 1.161 7 S CA -0.420 57.839 58.200 0.097 0.000 0.817 7 S CB 1.416 64.665 63.200 0.081 0.000 1.131 7 S HN 0.999 nan 8.310 nan 0.000 0.467 8 G N -0.399 108.417 108.800 0.026 0.000 2.218 8 G HA2 0.057 4.017 3.960 0.000 0.000 0.216 8 G HA3 0.057 4.017 3.960 0.000 0.000 0.216 8 G C 0.759 175.614 174.900 -0.075 0.000 0.994 8 G CA 0.180 45.266 45.100 -0.023 0.000 0.637 8 G HN 1.631 nan 8.290 nan 0.000 0.505 9 G N -0.176 108.586 108.800 -0.063 0.000 2.699 9 G HA2 0.697 4.657 3.960 0.000 0.000 0.246 9 G HA3 0.697 4.657 3.960 0.000 0.000 0.246 9 G C 0.608 175.465 174.900 -0.072 0.000 1.219 9 G CA 0.973 46.019 45.100 -0.091 0.000 0.866 9 G HN 1.742 nan 8.290 nan 0.000 0.572 10 G N -1.879 106.876 108.800 -0.075 0.000 2.315 10 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 10 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 10 G C -1.072 173.798 174.900 -0.051 0.000 1.300 10 G CA 0.265 45.333 45.100 -0.054 0.000 0.843 10 G HN 1.154 nan 8.290 nan 0.000 0.527 11 S N -1.023 114.655 115.700 -0.037 0.000 2.437 11 S HA 0.751 5.221 4.470 0.000 0.000 0.305 11 S C -0.454 174.125 174.600 -0.035 0.000 1.109 11 S CA -0.476 57.707 58.200 -0.028 0.000 1.099 11 S CB 1.003 64.194 63.200 -0.014 0.000 1.004 11 S HN 1.192 nan 8.310 nan 0.000 0.475 12 V N 3.072 122.965 119.914 -0.036 0.000 2.925 12 V HA 0.692 4.812 4.120 0.000 0.000 0.311 12 V C 0.378 176.458 176.094 -0.023 0.000 1.104 12 V CA -0.987 61.290 62.300 -0.037 0.000 0.954 12 V CB 1.202 32.990 31.823 -0.058 0.000 1.022 12 V HN 0.997 nan 8.190 nan 0.000 0.427 13 Q N 1.546 121.334 119.800 -0.020 0.000 2.352 13 Q HA 0.698 5.038 4.340 0.000 0.000 0.260 13 Q C 0.539 176.534 176.000 -0.009 0.000 0.976 13 Q CA 0.088 55.884 55.803 -0.012 0.000 0.881 13 Q CB 0.484 29.215 28.738 -0.011 0.000 1.235 13 Q HN 1.890 nan 8.270 nan 0.000 0.419 14 A N 0.698 123.518 122.820 -0.001 0.000 2.587 14 A HA 0.472 4.792 4.320 0.000 0.000 0.235 14 A C 1.761 179.345 177.584 -0.000 0.000 1.044 14 A CA 1.239 53.279 52.037 0.005 0.000 0.754 14 A CB -0.664 18.342 19.000 0.009 0.000 0.968 14 A HN 2.634 nan 8.150 nan 0.000 0.509 15 G N 1.195 109.996 108.800 0.003 0.000 2.234 15 G HA2 -0.009 3.951 3.960 0.000 0.000 0.235 15 G HA3 -0.009 3.951 3.960 0.000 0.000 0.235 15 G C 1.059 175.952 174.900 -0.011 0.000 0.997 15 G CA 0.613 45.712 45.100 -0.002 0.000 0.623 15 G HN 1.965 nan 8.290 nan 0.000 0.514 16 G N -0.119 108.670 108.800 -0.018 0.000 2.494 16 G HA2 0.743 4.703 3.960 0.000 0.000 0.270 16 G HA3 0.743 4.703 3.960 0.000 0.000 0.270 16 G C 0.325 175.197 174.900 -0.046 0.000 1.423 16 G CA 1.001 46.081 45.100 -0.032 0.000 1.055 16 G HN 1.772 nan 8.290 nan 0.000 0.536 17 S N -2.077 113.582 115.700 -0.069 0.000 2.618 17 S HA 0.767 5.237 4.470 0.000 0.000 0.277 17 S C -1.401 173.115 174.600 -0.139 0.000 1.138 17 S CA -0.730 57.408 58.200 -0.104 0.000 0.844 17 S CB 2.097 65.239 63.200 -0.097 0.000 1.127 17 S HN 1.160 nan 8.310 nan 0.000 0.474 18 L N 0.444 121.546 121.223 -0.202 0.000 2.545 18 L HA 0.646 4.986 4.340 0.000 0.000 0.258 18 L C -1.146 175.552 176.870 -0.286 0.000 0.942 18 L CA -0.383 54.321 54.840 -0.227 0.000 0.855 18 L CB 2.241 44.146 42.059 -0.256 0.000 1.374 18 L HN 0.995 nan 8.230 nan 0.000 0.411 19 R N 4.294 124.653 120.500 -0.235 0.000 2.437 19 R HA 0.753 5.093 4.340 0.000 0.000 0.310 19 R C -1.612 174.566 176.300 -0.203 0.000 0.955 19 R CA -0.621 55.339 56.100 -0.234 0.000 0.851 19 R CB 1.003 31.193 30.300 -0.183 0.000 1.161 19 R HN 0.753 nan 8.270 nan 0.000 0.446 20 L N 2.170 123.222 121.223 -0.286 0.000 2.344 20 L HA 0.515 4.855 4.340 0.000 0.000 0.272 20 L C -0.142 176.765 176.870 0.063 0.000 1.035 20 L CA -0.809 53.895 54.840 -0.226 0.000 0.807 20 L CB 2.066 43.753 42.059 -0.620 0.000 1.237 20 L HN 0.625 nan 8.230 nan 0.000 0.442 21 S N 0.246 116.090 115.700 0.240 0.000 2.526 21 S HA 0.437 4.907 4.470 0.000 0.000 0.293 21 S C -1.179 173.634 174.600 0.355 0.000 1.092 21 S CA -0.544 57.841 58.200 0.309 0.000 0.980 21 S CB 2.000 65.349 63.200 0.248 0.000 1.048 21 S HN 0.685 nan 8.310 nan 0.000 0.483 22 c N 3.485 122.215 118.600 0.216 0.000 2.356 22 c HA 0.791 5.361 4.570 0.000 0.000 0.324 22 c C 0.209 174.268 174.090 -0.053 0.000 1.167 22 c CA -0.507 55.851 56.329 0.049 0.000 1.420 22 c CB -1.222 41.182 42.510 -0.178 0.000 2.036 22 c HN 0.956 nan 8.230 nan 0.000 0.435 23 A N 5.730 128.532 122.820 -0.030 0.000 2.309 23 A HA 0.625 4.945 4.320 0.000 0.000 0.290 23 A C -0.299 177.248 177.584 -0.062 0.000 1.206 23 A CA -0.185 51.822 52.037 -0.050 0.000 0.850 23 A CB 0.408 19.397 19.000 -0.019 0.000 1.118 23 A HN 0.952 nan 8.150 nan 0.000 0.523 24 V N 3.548 123.414 119.914 -0.080 0.000 2.370 24 V HA 0.520 4.640 4.120 0.000 0.000 0.279 24 V C 0.504 176.545 176.094 -0.089 0.000 1.029 24 V CA -0.110 62.136 62.300 -0.090 0.000 0.870 24 V CB 1.050 32.816 31.823 -0.094 0.000 0.984 24 V HN 1.019 nan 8.190 nan 0.000 0.451 25 S N 3.280 118.916 115.700 -0.107 0.000 2.532 25 S HA 1.009 5.479 4.470 0.000 0.000 0.301 25 S C -0.144 174.380 174.600 -0.126 0.000 1.083 25 S CA -0.086 58.052 58.200 -0.104 0.000 1.025 25 S CB 2.236 65.379 63.200 -0.095 0.000 1.056 25 S HN 1.395 nan 8.310 nan 0.000 0.494 29 Y N 1.542 121.831 120.300 -0.017 0.000 2.556 29 Y HA 0.600 5.150 4.550 -0.001 0.000 0.352 29 Y C 1.059 176.951 175.900 -0.013 0.000 1.006 29 Y CA 0.000 58.092 58.100 -0.014 0.000 1.277 29 Y CB 0.765 39.218 38.460 -0.011 0.000 1.136 29 Y HN 0.843 nan 8.280 nan 0.000 0.523 30 S N 4.636 120.406 115.700 0.115 0.000 2.542 30 S HA 0.413 4.883 4.470 0.000 0.000 0.276 30 S C -3.010 171.616 174.600 0.045 0.000 1.148 30 S CA -1.309 56.929 58.200 0.063 0.000 0.886 30 S CB 1.224 64.440 63.200 0.027 0.000 1.109 30 S HN 0.404 nan 8.310 nan 0.000 0.458 31 P HA 0.487 nan 4.420 nan 0.000 0.276 31 P C -0.902 176.407 177.300 0.015 0.000 1.230 31 P CA -0.238 62.878 63.100 0.026 0.000 0.776 31 P CB 0.145 31.860 31.700 0.024 0.000 0.888 32 c N 1.206 119.813 118.600 0.011 0.000 2.898 32 c HA 0.591 5.161 4.570 0.000 0.000 0.304 32 c C -0.033 174.061 174.090 0.007 0.000 1.237 32 c CA -0.262 56.067 56.329 0.000 0.000 1.529 32 c CB 2.122 44.622 42.510 -0.016 0.000 2.021 32 c HN 0.546 nan 8.230 nan 0.000 0.474 33 T N 1.954 116.512 114.554 0.007 0.000 2.792 33 T HA 0.537 4.887 4.350 0.000 0.000 0.280 33 T C -0.326 174.377 174.700 0.006 0.000 0.990 33 T CA -0.066 62.051 62.100 0.028 0.000 0.960 33 T CB 1.315 70.218 68.868 0.059 0.000 0.939 33 T HN 0.713 nan 8.240 nan 0.000 0.439 34 T N 2.610 117.165 114.554 0.002 0.000 2.794 34 T HA 0.716 5.066 4.350 0.000 0.000 0.280 34 T C 0.403 175.092 174.700 -0.018 0.000 0.987 34 T CA -0.656 61.413 62.100 -0.053 0.000 0.993 34 T CB 1.477 70.293 68.868 -0.086 0.000 0.939 34 T HN 0.749 nan 8.240 nan 0.000 0.449 35 G N 1.140 109.904 108.800 -0.059 0.000 2.658 35 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 35 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 35 G C -2.092 172.729 174.900 -0.132 0.000 1.320 35 G CA -0.911 44.211 45.100 0.037 0.000 0.933 35 G HN 0.649 nan 8.290 nan 0.000 0.476 36 W N -0.542 120.772 121.300 0.023 0.000 2.702 36 W HA 0.698 5.358 4.660 0.001 0.000 0.331 36 W C -1.205 175.291 176.519 -0.038 0.000 1.049 36 W CA -0.467 56.937 57.345 0.098 0.000 1.230 36 W CB 2.139 31.645 29.460 0.075 0.000 1.408 36 W HN 0.414 nan 8.180 nan 0.000 0.492 37 Y N 1.488 122.031 120.300 0.405 0.000 2.605 37 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 37 Y C 0.057 176.097 175.900 0.233 0.000 1.036 37 Y CA -1.689 56.603 58.100 0.320 0.000 1.065 37 Y CB 2.176 40.911 38.460 0.459 0.000 1.288 37 Y HN 0.380 nan 8.280 nan 0.000 0.481 38 R N 0.905 121.534 120.500 0.215 0.000 2.740 38 R HA 0.681 5.022 4.340 0.000 0.000 0.273 38 R C -1.922 174.429 176.300 0.086 0.000 0.998 38 R CA -1.142 54.899 56.100 -0.099 0.000 0.900 38 R CB 2.503 32.318 30.300 -0.809 0.000 1.223 38 R HN 0.695 nan 8.270 nan 0.000 0.466 39 Q N 1.851 121.719 119.800 0.112 0.000 2.269 39 Q HA 0.491 4.831 4.340 0.000 0.000 0.263 39 Q C -1.472 174.589 176.000 0.100 0.000 0.983 39 Q CA -0.551 55.333 55.803 0.134 0.000 0.777 39 Q CB 2.357 31.216 28.738 0.202 0.000 1.273 39 Q HN 0.855 nan 8.270 nan 0.000 0.440 40 A N 4.782 127.643 122.820 0.069 0.000 2.371 40 A HA 0.543 4.863 4.320 0.000 0.000 0.257 40 A C -2.344 175.279 177.584 0.064 0.000 1.089 40 A CA -1.138 50.939 52.037 0.066 0.000 0.794 40 A CB -0.061 18.973 19.000 0.055 0.000 1.029 40 A HN 0.564 nan 8.150 nan 0.000 0.488 41 P HA 0.197 nan 4.420 nan 0.000 0.262 41 P C 1.002 178.324 177.300 0.037 0.000 1.182 41 P CA 2.033 65.164 63.100 0.051 0.000 0.761 41 P CB 0.474 32.201 31.700 0.046 0.000 0.795 42 G N 1.354 110.172 108.800 0.030 0.000 2.168 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 42 G C 0.272 175.182 174.900 0.016 0.000 0.977 42 G CA 0.173 45.284 45.100 0.018 0.000 0.659 42 G HN 0.481 nan 8.290 nan 0.000 0.533 43 K N 0.296 120.710 120.400 0.024 0.000 2.303 43 K HA 0.570 4.890 4.320 0.000 0.000 0.233 43 K C 0.471 177.082 176.600 0.018 0.000 1.046 43 K CA -0.795 55.505 56.287 0.023 0.000 0.895 43 K CB 0.782 33.302 32.500 0.033 0.000 1.220 43 K HN 0.413 nan 8.250 nan 0.000 0.470 44 E N 1.254 121.467 120.200 0.022 0.000 2.373 44 E HA 0.136 4.486 4.350 0.000 0.000 0.263 44 E C -0.092 176.535 176.600 0.044 0.000 1.073 44 E CA -0.382 56.030 56.400 0.019 0.000 0.894 44 E CB 0.954 30.669 29.700 0.026 0.000 1.008 44 E HN 0.201 nan 8.360 nan 0.000 0.420 45 R N 1.707 122.228 120.500 0.037 0.000 2.490 45 R HA 0.056 4.396 4.340 0.000 0.000 0.280 45 R C -0.355 176.064 176.300 0.199 0.000 1.077 45 R CA 0.128 56.287 56.100 0.097 0.000 1.065 45 R CB 0.655 30.953 30.300 -0.003 0.000 1.003 45 R HN 0.544 nan 8.270 nan 0.000 0.470 46 E N 3.519 123.869 120.200 0.251 0.000 2.212 46 E HA 0.108 4.458 4.350 0.000 0.000 0.268 46 E C -1.598 175.181 176.600 0.297 0.000 0.902 46 E CA -0.953 55.595 56.400 0.247 0.000 0.779 46 E CB 0.894 30.672 29.700 0.129 0.000 1.172 46 E HN 0.548 nan 8.360 nan 0.000 0.409 47 W N 4.993 126.303 121.300 0.017 0.000 2.261 47 W HA 0.291 4.951 4.660 -0.000 0.000 0.323 47 W C -0.510 175.922 176.519 -0.146 0.000 1.243 47 W CA -0.178 56.947 57.345 -0.367 0.000 1.210 47 W CB 1.062 30.319 29.460 -0.339 0.000 1.149 47 W HN 0.369 nan 8.180 nan 0.000 0.562 48 V N 3.355 122.660 119.914 -1.015 0.000 2.911 48 V HA 0.216 4.336 4.120 0.000 0.000 0.237 48 V C 0.284 175.699 176.094 -1.131 0.000 1.156 48 V CA 0.887 62.759 62.300 -0.714 0.000 1.180 48 V CB 0.268 32.026 31.823 -0.109 0.000 0.932 48 V HN 0.584 nan 8.190 nan 0.000 0.483 49 S N -0.714 114.235 115.700 -1.252 0.000 2.595 49 S HA 0.627 5.097 4.470 0.000 0.000 0.270 49 S C -1.276 173.207 174.600 -0.195 0.000 1.145 49 S CA 0.225 57.980 58.200 -0.742 0.000 0.825 49 S CB 1.935 65.030 63.200 -0.174 0.000 1.107 49 S HN 0.759 nan 8.310 nan 0.000 0.461 50 S N 2.016 117.782 115.700 0.110 0.000 2.570 50 S HA 0.829 5.299 4.470 0.000 0.000 0.270 50 S C -1.403 173.251 174.600 0.089 0.000 1.149 50 S CA -0.749 57.597 58.200 0.243 0.000 0.837 50 S CB 1.435 64.933 63.200 0.496 0.000 1.124 50 S HN 1.088 nan 8.310 nan 0.000 0.465 51 I N 1.038 121.651 120.570 0.072 0.000 2.656 51 I HA 0.670 4.840 4.170 0.000 0.000 0.292 51 I C -0.488 175.642 176.117 0.022 0.000 1.144 51 I CA -0.074 61.228 61.300 0.004 0.000 1.038 51 I CB 2.029 40.036 38.000 0.012 0.000 1.244 51 I HN 0.868 nan 8.210 nan 0.000 0.420 52 S N 2.709 118.409 115.700 0.000 0.000 4.149 52 S HA 0.382 4.852 4.470 0.000 0.000 0.195 52 S C -0.199 174.403 174.600 0.004 0.000 1.092 52 S CA -0.037 58.174 58.200 0.018 0.000 1.650 52 S CB 0.294 63.522 63.200 0.048 0.000 1.076 52 S HN 0.770 nan 8.310 nan 0.000 0.805 53 S N 2.777 118.480 115.700 0.006 0.000 2.587 53 S HA 0.324 4.794 4.470 0.000 0.000 0.260 53 S C -2.899 171.696 174.600 -0.009 0.000 1.353 53 S CA -0.810 57.393 58.200 0.004 0.000 0.995 53 S CB -0.916 62.290 63.200 0.011 0.000 0.912 53 S HN 0.188 nan 8.310 nan 0.000 0.568 54 P HA 0.199 nan 4.420 nan 0.000 0.261 54 P C 1.085 178.375 177.300 -0.017 0.000 1.183 54 P CA 1.587 64.685 63.100 -0.004 0.000 0.761 54 P CB -0.110 31.593 31.700 0.005 0.000 0.785 55 G N 2.365 111.150 108.800 -0.025 0.000 2.212 55 G HA2 -0.258 3.702 3.960 0.000 0.000 0.266 55 G HA3 -0.258 3.702 3.960 0.000 0.000 0.266 55 G C 0.388 175.225 174.900 -0.105 0.000 0.978 55 G CA 0.286 45.362 45.100 -0.041 0.000 0.632 55 G HN 0.547 nan 8.290 nan 0.000 0.537 56 T N 1.662 116.138 114.554 -0.130 0.000 3.414 56 T HA 0.599 4.949 4.350 0.000 0.000 0.304 56 T C 0.288 174.730 174.700 -0.431 0.000 1.241 56 T CA 0.263 62.209 62.100 -0.256 0.000 1.076 56 T CB 0.223 69.025 68.868 -0.109 0.000 1.134 56 T HN 0.381 nan 8.240 nan 0.000 0.759 57 I N 2.703 122.922 120.570 -0.586 0.000 2.545 57 I HA 0.520 4.690 4.170 0.000 0.000 0.292 57 I C -0.974 174.689 176.117 -0.757 0.000 1.040 57 I CA -1.194 59.776 61.300 -0.550 0.000 1.068 57 I CB 2.043 39.880 38.000 -0.271 0.000 1.251 57 I HN 0.445 nan 8.210 nan 0.000 0.424 58 Y N 4.236 124.430 120.300 -0.176 0.000 2.545 58 Y HA 0.614 5.164 4.550 -0.000 0.000 0.348 58 Y C -1.101 174.649 175.900 -0.249 0.000 1.002 58 Y CA -0.905 57.184 58.100 -0.019 0.000 1.039 58 Y CB 2.096 40.707 38.460 0.251 0.000 1.271 58 Y HN 0.308 nan 8.280 nan 0.000 0.467 59 Y N -0.111 120.431 120.300 0.403 0.000 2.553 59 Y HA 0.353 4.904 4.550 0.000 0.000 0.347 59 Y C -0.478 175.508 175.900 0.143 0.000 1.019 59 Y CA -1.414 56.736 58.100 0.083 0.000 1.032 59 Y CB 1.931 40.410 38.460 0.031 0.000 1.284 59 Y HN 0.461 nan 8.280 nan 0.000 0.466 60 Q N 1.384 121.208 119.800 0.040 0.000 2.337 60 Q HA 0.084 4.424 4.340 0.000 0.000 0.270 60 Q C 0.001 176.070 176.000 0.115 0.000 1.002 60 Q CA 0.474 56.377 55.803 0.165 0.000 0.888 60 Q CB 0.870 29.601 28.738 -0.013 0.000 1.222 60 Q HN 0.721 nan 8.270 nan 0.000 0.400 61 D N 0.975 121.452 120.400 0.130 0.000 2.158 61 D HA -0.212 4.428 4.640 0.000 0.000 0.197 61 D C 1.306 177.594 176.300 -0.021 0.000 0.995 61 D CA 1.882 55.919 54.000 0.063 0.000 0.846 61 D CB 0.098 40.937 40.800 0.065 0.000 0.941 61 D HN 0.727 nan 8.370 nan 0.000 0.456 62 S N -0.126 115.547 115.700 -0.044 0.000 2.500 62 S HA -0.115 4.355 4.470 0.000 0.000 0.239 62 S C 1.777 176.238 174.600 -0.232 0.000 0.989 62 S CA 0.954 59.092 58.200 -0.103 0.000 0.951 62 S CB -0.261 62.892 63.200 -0.079 0.000 0.759 62 S HN 0.317 nan 8.310 nan 0.000 0.523 63 V N -3.977 115.752 119.914 -0.308 0.000 3.477 63 V HA 0.554 4.674 4.120 0.000 0.000 0.297 63 V C 0.581 176.415 176.094 -0.432 0.000 1.433 63 V CA -0.046 61.890 62.300 -0.608 0.000 1.052 63 V CB -1.068 30.119 31.823 -1.061 0.000 0.895 63 V HN 0.511 nan 8.190 nan 0.000 0.438 64 K N 0.956 121.206 120.400 -0.250 0.000 2.451 64 K HA 0.497 4.817 4.320 0.000 0.000 0.280 64 K C 1.507 177.969 176.600 -0.230 0.000 1.020 64 K CA 0.676 56.812 56.287 -0.251 0.000 1.008 64 K CB -0.618 31.832 32.500 -0.084 0.000 0.917 64 K HN 1.904 nan 8.250 nan 0.000 0.478 65 G N 1.269 109.909 108.800 -0.267 0.000 2.253 65 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 65 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 65 G C 1.365 176.190 174.900 -0.126 0.000 0.998 65 G CA 0.828 45.831 45.100 -0.163 0.000 0.621 65 G HN 0.709 nan 8.290 nan 0.000 0.524 66 R N -0.899 119.519 120.500 -0.137 0.000 2.191 66 R HA 0.404 4.744 4.340 0.000 0.000 0.196 66 R C 0.696 177.136 176.300 0.234 0.000 0.991 66 R CA 0.150 56.255 56.100 0.009 0.000 1.075 66 R CB 0.345 30.630 30.300 -0.025 0.000 1.040 66 R HN 0.373 nan 8.270 nan 0.000 0.526 67 F N 0.918 120.737 119.950 -0.217 0.000 2.450 67 F HA 0.383 4.909 4.527 -0.000 0.000 0.332 67 F C 0.015 175.670 175.800 -0.242 0.000 1.093 67 F CA -0.929 56.963 58.000 -0.179 0.000 1.003 67 F CB 2.276 41.221 39.000 -0.092 0.000 1.151 67 F HN -0.221 nan 8.300 nan 0.000 0.474 68 T N 3.949 118.574 114.554 0.118 0.000 2.928 68 T HA 0.365 4.715 4.350 0.000 0.000 0.296 68 T C -0.752 174.101 174.700 0.254 0.000 1.000 68 T CA -0.444 61.767 62.100 0.185 0.000 0.989 68 T CB 1.824 70.737 68.868 0.076 0.000 1.005 68 T HN 0.424 nan 8.240 nan 0.000 0.442 69 I N 3.546 124.350 120.570 0.391 0.000 2.428 69 I HA 0.705 4.875 4.170 0.000 0.000 0.296 69 I C -0.023 176.215 176.117 0.201 0.000 0.985 69 I CA 0.108 61.557 61.300 0.248 0.000 1.260 69 I CB 0.833 38.950 38.000 0.194 0.000 1.389 69 I HN 0.843 nan 8.210 nan 0.000 0.484 70 S N 6.574 122.400 115.700 0.209 0.000 2.643 70 S HA 0.642 5.112 4.470 0.000 0.000 0.270 70 S C -1.031 173.680 174.600 0.185 0.000 1.166 70 S CA -1.117 57.195 58.200 0.185 0.000 0.815 70 S CB 1.794 65.111 63.200 0.194 0.000 1.139 70 S HN 0.689 nan 8.310 nan 0.000 0.472 71 R N 0.412 121.000 120.500 0.147 0.000 2.637 71 R HA 0.495 4.835 4.340 0.000 0.000 0.291 71 R C -1.097 175.291 176.300 0.147 0.000 0.963 71 R CA -0.779 55.372 56.100 0.085 0.000 0.901 71 R CB 1.399 31.726 30.300 0.043 0.000 1.160 71 R HN 0.761 nan 8.270 nan 0.000 0.457 72 D N 0.503 120.964 120.400 0.103 0.000 2.372 72 D HA -0.077 4.563 4.640 0.000 0.000 0.243 72 D C 0.772 177.134 176.300 0.103 0.000 1.121 72 D CA 0.253 54.374 54.000 0.203 0.000 0.898 72 D CB 0.945 41.838 40.800 0.155 0.000 1.202 72 D HN 0.628 nan 8.370 nan 0.000 0.428 73 N N 1.745 120.505 118.700 0.099 0.000 2.467 73 N HA 0.056 4.796 4.740 0.000 0.000 0.184 73 N C 0.909 176.447 175.510 0.047 0.000 1.106 73 N CA 0.422 53.509 53.050 0.061 0.000 0.892 73 N CB 0.278 38.797 38.487 0.053 0.000 0.969 73 N HN 0.436 nan 8.380 nan 0.000 0.454 74 A N -0.161 122.689 122.820 0.051 0.000 2.508 74 A HA 0.368 4.688 4.320 0.000 0.000 0.250 74 A C 0.411 178.011 177.584 0.028 0.000 1.208 74 A CA -0.147 51.912 52.037 0.037 0.000 0.960 74 A CB 0.284 19.307 19.000 0.038 0.000 1.099 74 A HN 0.694 nan 8.150 nan 0.000 0.542 75 K N -1.489 118.926 120.400 0.024 0.000 2.579 75 K HA 0.312 4.632 4.320 0.000 0.000 0.284 75 K C -1.433 175.156 176.600 -0.019 0.000 0.990 75 K CA -0.914 55.375 56.287 0.004 0.000 0.880 75 K CB 0.473 32.977 32.500 0.007 0.000 1.488 75 K HN -0.143 nan 8.250 nan 0.000 0.425 76 N N 1.166 119.844 118.700 -0.036 0.000 3.050 76 N HA 0.140 4.880 4.740 0.000 0.000 0.289 76 N C -1.413 174.041 175.510 -0.093 0.000 1.209 76 N CA 0.197 53.214 53.050 -0.055 0.000 1.154 76 N CB 0.016 38.472 38.487 -0.053 0.000 1.444 76 N HN 0.561 nan 8.380 nan 0.000 0.529 77 T N 0.865 115.333 114.554 -0.143 0.000 2.824 77 T HA 0.387 4.737 4.350 0.000 0.000 0.282 77 T C -0.403 174.061 174.700 -0.395 0.000 0.993 77 T CA -0.468 61.472 62.100 -0.266 0.000 0.967 77 T CB 1.742 70.411 68.868 -0.331 0.000 0.960 77 T HN -0.095 nan 8.240 nan 0.000 0.441 78 V N 4.317 124.054 119.914 -0.295 0.000 2.435 78 V HA 0.486 4.606 4.120 0.000 0.000 0.290 78 V C -1.031 175.019 176.094 -0.072 0.000 1.030 78 V CA -0.811 61.402 62.300 -0.145 0.000 0.881 78 V CB 0.837 32.668 31.823 0.012 0.000 0.983 78 V HN 0.813 nan 8.190 nan 0.000 0.445 79 Y N 4.258 124.694 120.300 0.227 0.000 2.457 79 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 79 Y C -0.173 175.765 175.900 0.064 0.000 1.119 79 Y CA -0.946 57.243 58.100 0.148 0.000 1.143 79 Y CB 1.841 40.325 38.460 0.040 0.000 1.230 79 Y HN 0.459 nan 8.280 nan 0.000 0.469 80 L N 3.109 124.292 121.223 -0.067 0.000 2.388 80 L HA 0.405 4.745 4.340 0.000 0.000 0.267 80 L C -0.967 175.678 176.870 -0.374 0.000 0.995 80 L CA -0.708 53.896 54.840 -0.395 0.000 0.864 80 L CB 1.153 42.522 42.059 -1.150 0.000 1.216 80 L HN 0.611 nan 8.230 nan 0.000 0.430 81 Q N 4.956 124.624 119.800 -0.221 0.000 2.314 81 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 81 Q C -1.255 174.535 176.000 -0.351 0.000 0.975 81 Q CA 0.390 56.047 55.803 -0.243 0.000 0.933 81 Q CB 0.910 29.568 28.738 -0.132 0.000 1.195 81 Q HN 0.656 nan 8.270 nan 0.000 0.426 82 M N 4.269 123.566 119.600 -0.505 0.000 2.047 82 M HA 0.388 4.868 4.480 0.000 0.000 0.342 82 M C -0.644 175.509 176.300 -0.244 0.000 1.058 82 M CA -0.128 54.764 55.300 -0.680 0.000 0.991 82 M CB 1.012 32.931 32.600 -1.135 0.000 1.474 82 M HN 0.580 nan 8.290 nan 0.000 0.419 83 N N 0.228 118.915 118.700 -0.023 0.000 2.477 83 N HA 0.399 5.139 4.740 0.000 0.000 0.284 83 N C -0.315 175.241 175.510 0.076 0.000 1.182 83 N CA -0.721 52.334 53.050 0.008 0.000 0.949 83 N CB 1.333 39.821 38.487 0.001 0.000 1.204 83 N HN 0.606 nan 8.380 nan 0.000 0.526 84 S N 0.309 116.027 115.700 0.029 0.000 3.550 84 S HA -0.164 4.306 4.470 0.000 0.000 0.372 84 S C 0.053 174.692 174.600 0.065 0.000 0.966 84 S CA 0.069 58.288 58.200 0.032 0.000 1.229 84 S CB -1.533 61.680 63.200 0.021 0.000 0.917 84 S HN 0.367 nan 8.310 nan 0.000 0.496 85 L N 0.959 122.216 121.223 0.057 0.000 2.514 85 L HA 0.103 4.443 4.340 0.000 0.000 0.280 85 L C 0.974 177.879 176.870 0.060 0.000 1.223 85 L CA 0.671 55.558 54.840 0.079 0.000 0.864 85 L CB 0.197 42.270 42.059 0.022 0.000 1.118 85 L HN 0.483 nan 8.230 nan 0.000 0.494 86 Q N 0.947 120.794 119.800 0.078 0.000 2.458 86 Q HA 0.432 4.772 4.340 0.000 0.000 0.282 86 Q C 0.955 176.991 176.000 0.061 0.000 1.106 86 Q CA -0.652 55.182 55.803 0.053 0.000 0.814 86 Q CB 1.533 30.294 28.738 0.038 0.000 1.425 86 Q HN 0.584 nan 8.270 nan 0.000 0.437 87 R N 0.986 121.512 120.500 0.044 0.000 2.117 87 R HA -0.197 4.143 4.340 0.000 0.000 0.243 87 R C 1.420 177.758 176.300 0.062 0.000 1.143 87 R CA 2.323 58.451 56.100 0.047 0.000 0.968 87 R CB -1.137 29.183 30.300 0.033 0.000 0.863 87 R HN 0.677 nan 8.270 nan 0.000 0.444 88 E N 1.252 121.487 120.200 0.058 0.000 2.401 88 E HA -0.066 4.284 4.350 0.000 0.000 0.199 88 E C 1.026 177.686 176.600 0.101 0.000 1.023 88 E CA 1.097 57.534 56.400 0.062 0.000 0.859 88 E CB 0.155 29.878 29.700 0.038 0.000 0.780 88 E HN 0.653 nan 8.360 nan 0.000 0.523 89 D N -0.057 120.430 120.400 0.146 0.000 2.349 89 D HA -0.006 4.634 4.640 0.000 0.000 0.215 89 D C 0.016 176.497 176.300 0.301 0.000 1.016 89 D CA 0.353 54.514 54.000 0.268 0.000 0.870 89 D CB -0.005 41.000 40.800 0.342 0.000 0.917 89 D HN 0.031 nan 8.370 nan 0.000 0.524 90 T N 0.790 115.456 114.554 0.187 0.000 2.928 90 T HA 0.448 4.798 4.350 0.000 0.000 0.305 90 T C 0.648 175.464 174.700 0.192 0.000 1.035 90 T CA 0.357 62.561 62.100 0.175 0.000 1.145 90 T CB 1.200 70.129 68.868 0.102 0.000 0.963 90 T HN 0.279 nan 8.240 nan 0.000 0.545 91 G N 2.015 110.955 108.800 0.233 0.000 2.337 91 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 91 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 91 G C -1.576 173.454 174.900 0.217 0.000 1.335 91 G CA -1.076 44.123 45.100 0.165 0.000 0.875 91 G HN 0.686 nan 8.290 nan 0.000 0.579 92 M N 0.752 120.424 119.600 0.120 0.000 2.108 92 M HA 0.710 5.191 4.480 0.000 0.000 0.354 92 M C -1.495 174.795 176.300 -0.018 0.000 1.229 92 M CA -0.947 54.377 55.300 0.041 0.000 1.081 92 M CB 0.169 32.754 32.600 -0.025 0.000 1.606 92 M HN 0.382 nan 8.290 nan 0.000 0.467 93 Y N 5.189 125.430 120.300 -0.098 0.000 2.326 93 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 93 Y C -1.192 174.759 175.900 0.084 0.000 1.023 93 Y CA -0.113 58.059 58.100 0.122 0.000 1.143 93 Y CB 0.718 39.266 38.460 0.147 0.000 1.183 93 Y HN 0.553 nan 8.280 nan 0.000 0.485 94 Y N 1.456 122.071 120.300 0.525 0.000 2.393 94 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 94 Y C 0.061 176.076 175.900 0.193 0.000 0.988 94 Y CA -1.118 57.207 58.100 0.375 0.000 1.078 94 Y CB 1.365 40.038 38.460 0.355 0.000 1.203 94 Y HN 0.615 nan 8.280 nan 0.000 0.453 95 c N 4.357 122.922 118.600 -0.057 0.000 2.466 95 c HA 0.605 5.175 4.570 0.000 0.000 0.379 95 c C -0.404 173.527 174.090 -0.266 0.000 1.251 95 c CA -0.034 55.934 56.329 -0.601 0.000 2.263 95 c CB 0.445 42.529 42.510 -0.710 0.000 2.511 95 c HN 0.872 nan 8.230 nan 0.000 0.573 96 Q N 4.030 123.607 119.800 -0.371 0.000 2.462 96 Q HA 0.688 5.028 4.340 0.000 0.000 0.285 96 Q C -1.950 173.832 176.000 -0.364 0.000 1.035 96 Q CA -0.503 54.974 55.803 -0.543 0.000 0.799 96 Q CB 2.226 30.368 28.738 -0.994 0.000 1.452 96 Q HN 0.937 nan 8.270 nan 0.000 0.404 97 I N 1.551 121.909 120.570 -0.352 0.000 2.827 97 I HA 0.347 4.517 4.170 0.000 0.000 0.298 97 I C -1.809 174.212 176.117 -0.160 0.000 1.235 97 I CA -0.472 60.716 61.300 -0.186 0.000 1.021 97 I CB 2.335 40.266 38.000 -0.115 0.000 1.259 97 I HN 0.715 nan 8.210 nan 0.000 0.427 98 Q N 6.345 126.092 119.800 -0.089 0.000 2.285 98 Q HA 0.615 4.955 4.340 0.000 0.000 0.269 98 Q C -1.887 174.097 176.000 -0.027 0.000 1.030 98 Q CA -0.736 55.034 55.803 -0.055 0.000 0.788 98 Q CB 2.192 30.906 28.738 -0.040 0.000 1.266 98 Q HN 0.610 nan 8.270 nan 0.000 0.438 99 c N 1.009 119.598 118.600 -0.018 0.000 2.889 99 c HA 1.024 5.594 4.570 0.000 0.000 0.307 99 c C 0.414 174.504 174.090 -0.001 0.000 1.251 99 c CA 0.277 56.600 56.329 -0.009 0.000 1.593 99 c CB 1.328 43.829 42.510 -0.016 0.000 2.104 99 c HN 1.233 nan 8.230 nan 0.000 0.476 100 G N 0.510 109.314 108.800 0.006 0.000 2.392 100 G HA2 0.255 4.215 3.960 0.000 0.000 0.677 100 G HA3 0.255 4.215 3.960 0.000 0.000 0.677 100 G C -0.586 174.321 174.900 0.011 0.000 1.334 100 G CA 0.124 45.230 45.100 0.009 0.000 0.961 100 G HN 0.796 nan 8.290 nan 0.000 0.616 101 V N -0.069 119.852 119.914 0.012 0.000 3.134 101 V HA 0.080 4.200 4.120 0.000 0.000 0.222 101 V C 2.732 178.831 176.094 0.008 0.000 1.247 101 V CA 1.827 64.133 62.300 0.010 0.000 1.281 101 V CB -0.355 31.475 31.823 0.012 0.000 1.169 101 V HN 0.702 nan 8.190 nan 0.000 0.512 102 R N 1.018 121.523 120.500 0.008 0.000 2.073 102 R HA 0.138 4.478 4.340 0.000 0.000 0.229 102 R C 1.127 177.430 176.300 0.006 0.000 1.120 102 R CA 0.857 56.961 56.100 0.007 0.000 0.967 102 R CB -0.549 29.755 30.300 0.007 0.000 0.862 102 R HN 0.795 nan 8.270 nan 0.000 0.436 103 S N -1.124 114.581 115.700 0.007 0.000 2.634 103 S HA 0.685 5.155 4.470 0.000 0.000 0.296 103 S C -0.380 174.224 174.600 0.008 0.000 1.104 103 S CA -0.936 57.268 58.200 0.008 0.000 0.920 103 S CB 1.766 64.971 63.200 0.009 0.000 1.111 103 S HN 0.197 nan 8.310 nan 0.000 0.493 104 I N 1.261 121.836 120.570 0.009 0.000 2.362 104 I HA 0.466 4.637 4.170 0.000 0.000 0.289 104 I C -0.438 175.687 176.117 0.014 0.000 0.994 104 I CA -0.645 60.660 61.300 0.009 0.000 1.158 104 I CB 1.612 39.617 38.000 0.008 0.000 1.315 104 I HN 0.483 nan 8.210 nan 0.000 0.451 105 R N 4.760 125.266 120.500 0.011 0.000 2.338 105 R HA 0.419 4.759 4.340 0.000 0.000 0.317 105 R C -0.664 175.645 176.300 0.016 0.000 0.968 105 R CA -0.456 55.657 56.100 0.020 0.000 0.849 105 R CB 1.394 31.703 30.300 0.015 0.000 1.128 105 R HN 0.538 nan 8.270 nan 0.000 0.448 106 E N 2.415 122.635 120.200 0.034 0.000 2.227 106 E HA 0.339 4.689 4.350 0.000 0.000 0.268 106 E C -1.580 175.057 176.600 0.061 0.000 0.907 106 E CA -0.838 55.558 56.400 -0.006 0.000 0.786 106 E CB 1.396 31.091 29.700 -0.009 0.000 1.191 106 E HN 0.509 nan 8.360 nan 0.000 0.411 107 Y N 2.656 122.837 120.300 -0.199 0.000 2.524 107 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 107 Y C -1.957 173.756 175.900 -0.311 0.000 1.005 107 Y CA -0.823 57.205 58.100 -0.120 0.000 1.025 107 Y CB 1.291 39.702 38.460 -0.082 0.000 1.275 107 Y HN 0.561 nan 8.280 nan 0.000 0.460 108 W N 3.707 124.555 121.300 -0.754 0.000 2.702 108 W HA 0.676 5.336 4.660 -0.000 0.000 0.331 108 W C 0.341 176.598 176.519 -0.435 0.000 1.049 108 W CA -0.789 56.279 57.345 -0.461 0.000 1.230 108 W CB 1.806 31.020 29.460 -0.410 0.000 1.408 108 W HN 0.831 nan 8.180 nan 0.000 0.492 109 G N 1.030 109.911 108.800 0.135 0.000 2.570 109 G HA2 0.190 4.150 3.960 0.000 0.000 0.276 109 G HA3 0.190 4.150 3.960 0.000 0.000 0.276 109 G C 0.168 175.239 174.900 0.285 0.000 1.346 109 G CA -0.226 44.999 45.100 0.209 0.000 1.034 109 G HN 0.518 nan 8.290 nan 0.000 0.512 110 Q N -0.739 119.200 119.800 0.232 0.000 2.398 110 Q HA 0.360 4.700 4.340 0.000 0.000 0.204 110 Q C 1.096 177.190 176.000 0.157 0.000 0.932 110 Q CA 0.743 56.671 55.803 0.209 0.000 0.916 110 Q CB 0.381 29.201 28.738 0.136 0.000 1.024 110 Q HN 1.214 nan 8.270 nan 0.000 0.504 111 G N -0.052 108.758 108.800 0.017 0.000 2.777 111 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 111 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 111 G C -0.635 174.182 174.900 -0.138 0.000 1.177 111 G CA -0.236 44.600 45.100 -0.440 0.000 0.775 111 G HN 0.087 nan 8.290 nan 0.000 0.613 112 T N 1.078 115.596 114.554 -0.061 0.000 2.848 112 T HA 0.602 4.952 4.350 0.000 0.000 0.285 112 T C 0.113 174.826 174.700 0.021 0.000 0.995 112 T CA -0.143 61.965 62.100 0.015 0.000 0.970 112 T CB 1.438 70.346 68.868 0.068 0.000 0.976 112 T HN 0.841 nan 8.240 nan 0.000 0.441 113 Q N 3.434 123.240 119.800 0.011 0.000 2.304 113 Q HA 0.538 4.878 4.340 0.000 0.000 0.260 113 Q C -1.342 174.668 176.000 0.016 0.000 0.965 113 Q CA -0.410 55.413 55.803 0.034 0.000 0.898 113 Q CB 0.771 29.523 28.738 0.023 0.000 1.196 113 Q HN 0.504 nan 8.270 nan 0.000 0.402 114 V N 3.986 123.936 119.914 0.059 0.000 2.443 114 V HA 0.365 4.485 4.120 0.000 0.000 0.293 114 V C -0.622 175.501 176.094 0.048 0.000 1.021 114 V CA -0.609 61.683 62.300 -0.014 0.000 0.848 114 V CB 2.011 33.740 31.823 -0.157 0.000 0.998 114 V HN 0.834 nan 8.190 nan 0.000 0.424 115 T N 4.405 118.966 114.554 0.012 0.000 2.812 115 T HA 0.539 4.889 4.350 0.000 0.000 0.282 115 T C -0.453 174.254 174.700 0.012 0.000 0.990 115 T CA -0.389 61.727 62.100 0.027 0.000 0.960 115 T CB 1.686 70.566 68.868 0.020 0.000 0.948 115 T HN 0.303 nan 8.240 nan 0.000 0.438 116 V N 4.242 124.173 119.914 0.028 0.000 2.313 116 V HA 0.412 4.532 4.120 0.000 0.000 0.278 116 V C 0.500 176.605 176.094 0.019 0.000 1.017 116 V CA -0.866 61.445 62.300 0.019 0.000 0.823 116 V CB 1.020 32.864 31.823 0.036 0.000 1.010 116 V HN 1.051 nan 8.190 nan 0.000 0.443 117 S N 3.593 119.298 115.700 0.009 0.000 2.586 117 S HA 0.934 5.404 4.470 0.000 0.000 0.274 117 S C 0.080 174.685 174.600 0.008 0.000 1.281 117 S CA 0.310 58.516 58.200 0.009 0.000 1.035 117 S CB 1.593 64.796 63.200 0.004 0.000 0.962 117 S HN 1.466 nan 8.310 nan 0.000 0.512 118 S N 0.000 115.706 115.700 0.009 0.000 2.498 118 S HA 0.000 4.470 4.470 0.000 0.000 0.327 118 S CA 0.000 nan 58.200 nan 0.000 1.107 118 S CB 0.000 nan 63.200 nan 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517