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 3ahw_1_A DATA FIRST_RESID 1 DATA SEQUENCE cDIPQSTNcG GNVYSNDDIN TAIQGALDDV ANGDRPDNYP HQYYDEASED DATA SEQUENCE ITLccGSGPW SEFPLVYNGP YYSSRDNYVS PGPDRVIYQT NTGEFcATVT DATA SEQUENCE HTGAASYDGF TQcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.209 174.090 0.198 0.000 1.270 1 c CA 0.000 56.420 56.329 0.152 0.000 1.963 1 c CB 0.000 42.589 42.510 0.131 0.000 2.134 2 D N 1.051 121.504 120.400 0.089 0.000 2.472 2 D HA 0.328 4.951 4.640 -0.030 0.000 0.237 2 D C 0.408 176.629 176.300 -0.132 0.000 1.141 2 D CA 0.513 54.515 54.000 0.003 0.000 0.875 2 D CB 0.487 41.272 40.800 -0.026 0.000 1.192 2 D HN 0.594 nan 8.370 nan 0.000 0.450 3 I N 4.458 124.866 120.570 -0.269 0.000 2.668 3 I HA -0.003 4.149 4.170 -0.030 0.000 0.285 3 I C -1.552 174.295 176.117 -0.450 0.000 1.168 3 I CA -1.110 59.810 61.300 -0.633 0.000 1.424 3 I CB 0.110 37.873 38.000 -0.395 0.000 1.377 3 I HN 0.137 nan 8.210 nan 0.000 0.560 4 P HA 0.079 nan 4.420 nan 0.000 0.276 4 P C -0.128 177.065 177.300 -0.180 0.000 1.244 4 P CA -0.474 62.472 63.100 -0.256 0.000 0.801 4 P CB 0.862 32.441 31.700 -0.201 0.000 1.006 5 Q N 0.051 119.789 119.800 -0.104 0.000 2.170 5 Q HA -0.038 4.285 4.340 -0.030 0.000 0.203 5 Q C 0.989 176.961 176.000 -0.046 0.000 0.976 5 Q CA 1.429 57.191 55.803 -0.067 0.000 0.858 5 Q CB -0.282 28.430 28.738 -0.043 0.000 0.907 5 Q HN 0.740 nan 8.270 nan 0.000 0.433 6 S N -2.384 113.293 115.700 -0.039 0.000 2.643 6 S HA 0.596 5.048 4.470 -0.030 0.000 0.270 6 S C -0.778 173.825 174.600 0.005 0.000 1.166 6 S CA -0.680 57.518 58.200 -0.004 0.000 0.815 6 S CB 2.559 65.765 63.200 0.011 0.000 1.139 6 S HN -0.014 nan 8.310 nan 0.000 0.472 7 T N 0.872 115.456 114.554 0.049 0.000 2.894 7 T HA 0.570 4.902 4.350 -0.030 0.000 0.309 7 T C -2.158 172.593 174.700 0.084 0.000 1.208 7 T CA -0.553 61.587 62.100 0.067 0.000 1.016 7 T CB 1.558 70.478 68.868 0.086 0.000 1.192 7 T HN 0.719 nan 8.240 nan 0.000 0.491 8 N N 2.927 121.665 118.700 0.064 0.000 2.564 8 N HA 0.342 5.064 4.740 -0.030 0.000 0.248 8 N C -1.157 174.396 175.510 0.072 0.000 0.986 8 N CA -0.352 52.728 53.050 0.050 0.000 0.921 8 N CB 0.381 38.884 38.487 0.026 0.000 1.136 8 N HN 0.563 nan 8.380 nan 0.000 0.509 9 c N 2.488 121.154 118.600 0.111 0.000 2.176 9 c HA 0.522 5.075 4.570 -0.030 0.000 0.329 9 c C 1.385 175.536 174.090 0.101 0.000 1.113 9 c CA -0.362 56.042 56.329 0.125 0.000 1.562 9 c CB -0.665 41.971 42.510 0.210 0.000 2.040 9 c HN 0.868 nan 8.230 nan 0.000 0.460 10 G N 2.535 111.380 108.800 0.074 0.000 2.283 10 G HA2 0.071 4.013 3.960 -0.030 0.000 0.280 10 G HA3 0.071 4.013 3.960 -0.030 0.000 0.280 10 G C 1.050 175.983 174.900 0.055 0.000 1.029 10 G CA 0.837 45.977 45.100 0.067 0.000 0.840 10 G HN 2.061 nan 8.290 nan 0.000 0.505 11 G N -1.551 107.272 108.800 0.038 0.000 2.213 11 G HA2 -0.259 3.683 3.960 -0.030 0.000 0.226 11 G HA3 -0.259 3.683 3.960 -0.030 0.000 0.226 11 G C 0.119 175.019 174.900 0.001 0.000 0.992 11 G CA 0.320 45.432 45.100 0.021 0.000 0.632 11 G HN 1.011 nan 8.290 nan 0.000 0.511 12 N N 1.001 119.694 118.700 -0.011 0.000 2.420 12 N HA 0.476 5.199 4.740 -0.030 0.000 0.249 12 N C -0.019 175.330 175.510 -0.268 0.000 1.033 12 N CA -0.035 52.938 53.050 -0.127 0.000 0.944 12 N CB 1.886 40.276 38.487 -0.162 0.000 1.113 12 N HN 0.147 nan 8.380 nan 0.000 0.502 13 V N 3.957 123.750 119.914 -0.201 0.000 2.406 13 V HA 0.270 4.372 4.120 -0.030 0.000 0.272 13 V C -0.460 175.496 176.094 -0.231 0.000 1.043 13 V CA -0.340 61.877 62.300 -0.138 0.000 0.915 13 V CB -0.372 31.428 31.823 -0.038 0.000 0.988 13 V HN 0.439 nan 8.190 nan 0.000 0.466 14 Y N 2.166 122.489 120.300 0.039 0.000 2.509 14 Y HA 0.563 5.091 4.550 -0.037 0.000 0.341 14 Y C 0.749 176.650 175.900 0.002 0.000 1.038 14 Y CA -0.663 57.434 58.100 -0.005 0.000 1.089 14 Y CB 2.024 40.403 38.460 -0.134 0.000 1.241 14 Y HN 0.692 nan 8.280 nan 0.000 0.468 15 S N 0.785 116.591 115.700 0.177 0.000 2.669 15 S HA 0.131 4.583 4.470 -0.030 0.000 0.270 15 S C 0.966 175.580 174.600 0.023 0.000 1.225 15 S CA -0.435 57.812 58.200 0.078 0.000 0.991 15 S CB 0.766 64.008 63.200 0.071 0.000 0.987 15 S HN 0.794 nan 8.310 nan 0.000 0.552 16 N N 1.189 119.872 118.700 -0.028 0.000 2.137 16 N HA -0.224 4.498 4.740 -0.030 0.000 0.190 16 N C 0.770 176.245 175.510 -0.058 0.000 1.017 16 N CA 1.874 54.876 53.050 -0.081 0.000 0.859 16 N CB -1.077 37.355 38.487 -0.092 0.000 1.002 16 N HN 0.696 nan 8.380 nan 0.000 0.428 17 D N 0.843 121.232 120.400 -0.018 0.000 2.144 17 D HA -0.096 4.527 4.640 -0.030 0.000 0.200 17 D C 1.061 177.363 176.300 0.004 0.000 0.978 17 D CA 0.854 54.850 54.000 -0.007 0.000 0.833 17 D CB -0.169 40.637 40.800 0.010 0.000 0.961 17 D HN 0.308 nan 8.370 nan 0.000 0.470 18 D N 0.698 121.117 120.400 0.033 0.000 2.117 18 D HA -0.098 4.524 4.640 -0.030 0.000 0.197 18 D C 2.338 178.608 176.300 -0.049 0.000 0.987 18 D CA 0.484 54.500 54.000 0.025 0.000 0.829 18 D CB -0.131 40.729 40.800 0.099 0.000 0.961 18 D HN 0.307 nan 8.370 nan 0.000 0.460 19 I N 0.862 121.392 120.570 -0.066 0.000 2.202 19 I HA -0.255 3.897 4.170 -0.030 0.000 0.242 19 I C 2.245 178.324 176.117 -0.063 0.000 1.091 19 I CA 0.861 62.111 61.300 -0.084 0.000 1.368 19 I CB -0.287 37.637 38.000 -0.127 0.000 1.058 19 I HN -0.068 nan 8.210 nan 0.000 0.410 20 N N 0.629 119.286 118.700 -0.073 0.000 2.069 20 N HA -0.188 4.534 4.740 -0.030 0.000 0.191 20 N C 1.733 177.202 175.510 -0.069 0.000 1.031 20 N CA 2.171 55.179 53.050 -0.069 0.000 0.852 20 N CB -0.145 38.304 38.487 -0.064 0.000 1.018 20 N HN 0.157 nan 8.380 nan 0.000 0.423 21 T N -0.322 114.205 114.554 -0.044 0.000 2.788 21 T HA -0.059 4.273 4.350 -0.030 0.000 0.268 21 T C 1.795 176.477 174.700 -0.030 0.000 1.044 21 T CA 1.240 63.322 62.100 -0.029 0.000 1.139 21 T CB -0.568 68.304 68.868 0.008 0.000 0.867 21 T HN 0.454 nan 8.240 nan 0.000 0.454 22 A N 1.265 124.077 122.820 -0.013 0.000 1.877 22 A HA -0.021 4.281 4.320 -0.030 0.000 0.216 22 A C 2.257 179.738 177.584 -0.172 0.000 1.186 22 A CA 1.229 53.300 52.037 0.055 0.000 0.620 22 A CB -0.738 18.307 19.000 0.075 0.000 0.822 22 A HN 0.533 nan 8.150 nan 0.000 0.443 23 I N -0.598 119.839 120.570 -0.221 0.000 2.226 23 I HA -0.323 3.829 4.170 -0.030 0.000 0.245 23 I C 2.804 178.631 176.117 -0.484 0.000 1.100 23 I CA 1.530 62.556 61.300 -0.456 0.000 1.374 23 I CB -0.567 37.250 38.000 -0.305 0.000 1.057 23 I HN 0.440 nan 8.210 nan 0.000 0.413 24 Q N 0.693 120.320 119.800 -0.287 0.000 2.061 24 Q HA -0.190 4.132 4.340 -0.030 0.000 0.204 24 Q C 2.411 178.241 176.000 -0.284 0.000 0.984 24 Q CA 1.839 57.505 55.803 -0.230 0.000 0.846 24 Q CB -0.509 28.150 28.738 -0.131 0.000 0.902 24 Q HN 0.670 nan 8.270 nan 0.000 0.421 25 G N 0.587 109.199 108.800 -0.313 0.000 2.440 25 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.218 25 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.218 25 G C 1.483 175.964 174.900 -0.698 0.000 1.154 25 G CA 0.976 45.873 45.100 -0.338 0.000 0.767 25 G HN 0.437 nan 8.290 nan 0.000 0.552 26 A N 0.635 122.707 122.820 -1.247 0.000 1.877 26 A HA 0.081 4.383 4.320 -0.030 0.000 0.216 26 A C 2.419 179.755 177.584 -0.414 0.000 1.186 26 A CA 1.319 52.722 52.037 -1.056 0.000 0.620 26 A CB -0.450 17.955 19.000 -0.991 0.000 0.822 26 A HN 0.351 nan 8.150 nan 0.000 0.443 27 L N -0.586 120.393 121.223 -0.406 0.000 2.201 27 L HA -0.131 4.191 4.340 -0.030 0.000 0.212 27 L C 1.248 178.049 176.870 -0.115 0.000 1.105 27 L CA 0.993 55.715 54.840 -0.197 0.000 0.775 27 L CB -0.432 41.509 42.059 -0.197 0.000 0.913 27 L HN 0.272 nan 8.230 nan 0.000 0.440 28 D N -0.572 119.746 120.400 -0.136 0.000 2.349 28 D HA -0.043 4.579 4.640 -0.030 0.000 0.224 28 D C 0.391 176.678 176.300 -0.021 0.000 1.029 28 D CA 0.301 54.258 54.000 -0.073 0.000 0.879 28 D CB -0.239 40.513 40.800 -0.081 0.000 0.906 28 D HN 0.258 nan 8.370 nan 0.000 0.528 29 D N 0.386 120.790 120.400 0.007 0.000 2.455 29 D HA 0.122 4.744 4.640 -0.030 0.000 0.241 29 D C 0.029 176.377 176.300 0.080 0.000 1.138 29 D CA -0.016 54.044 54.000 0.101 0.000 0.877 29 D CB 0.801 41.700 40.800 0.164 0.000 1.187 29 D HN -0.098 nan 8.370 nan 0.000 0.451 30 V N 0.405 120.373 119.914 0.090 0.000 3.167 30 V HA 0.887 4.989 4.120 -0.030 0.000 0.310 30 V C -0.123 176.024 176.094 0.089 0.000 1.207 30 V CA -0.907 61.434 62.300 0.069 0.000 1.059 30 V CB 0.950 32.794 31.823 0.036 0.000 1.079 30 V HN 0.716 nan 8.190 nan 0.000 0.446 31 A N 2.451 125.313 122.820 0.069 0.000 2.498 31 A HA 0.609 4.912 4.320 -0.030 0.000 0.239 31 A C 0.225 177.852 177.584 0.073 0.000 1.068 31 A CA 0.302 52.382 52.037 0.071 0.000 0.766 31 A CB -0.602 18.430 19.000 0.053 0.000 1.003 31 A HN 1.457 nan 8.150 nan 0.000 0.497 32 N N 0.931 119.682 118.700 0.086 0.000 2.745 32 N HA 0.517 5.239 4.740 -0.030 0.000 0.256 32 N C 0.131 175.689 175.510 0.080 0.000 1.268 32 N CA -0.042 53.058 53.050 0.083 0.000 0.887 32 N CB 0.764 39.318 38.487 0.113 0.000 1.575 32 N HN 1.836 nan 8.380 nan 0.000 0.496 33 G N 1.837 110.676 108.800 0.065 0.000 2.566 33 G HA2 -0.341 3.601 3.960 -0.030 0.000 0.280 33 G HA3 -0.341 3.601 3.960 -0.030 0.000 0.280 33 G C -0.067 174.862 174.900 0.050 0.000 1.225 33 G CA 1.066 46.201 45.100 0.059 0.000 0.966 33 G HN 1.022 nan 8.290 nan 0.000 0.560 34 D N 0.257 120.685 120.400 0.047 0.000 2.431 34 D HA 0.244 4.866 4.640 -0.030 0.000 0.213 34 D C 1.002 177.324 176.300 0.037 0.000 1.130 34 D CA 0.848 54.871 54.000 0.037 0.000 0.834 34 D CB 0.021 40.839 40.800 0.031 0.000 0.985 34 D HN 1.120 nan 8.370 nan 0.000 0.504 35 R N -1.386 119.141 120.500 0.045 0.000 2.728 35 R HA 0.522 4.844 4.340 -0.030 0.000 0.274 35 R C -3.311 173.022 176.300 0.056 0.000 1.032 35 R CA -1.387 54.739 56.100 0.042 0.000 0.866 35 R CB -0.481 29.839 30.300 0.033 0.000 1.263 35 R HN -0.290 nan 8.270 nan 0.000 0.475 36 P HA 0.113 nan 4.420 nan 0.000 0.268 36 P C -0.891 176.451 177.300 0.072 0.000 1.205 36 P CA -0.015 63.127 63.100 0.070 0.000 0.771 36 P CB 0.397 32.133 31.700 0.060 0.000 0.858 37 D N 1.775 122.237 120.400 0.103 0.000 2.419 37 D HA -0.049 4.573 4.640 -0.030 0.000 0.236 37 D C 1.317 177.658 176.300 0.068 0.000 1.165 37 D CA 0.215 54.272 54.000 0.095 0.000 0.882 37 D CB 0.309 41.190 40.800 0.135 0.000 1.201 37 D HN 0.265 nan 8.370 nan 0.000 0.443 38 N N 0.163 118.878 118.700 0.025 0.000 2.223 38 N HA -0.132 4.590 4.740 -0.030 0.000 0.185 38 N C -0.262 175.045 175.510 -0.338 0.000 1.016 38 N CA 1.054 54.003 53.050 -0.168 0.000 0.863 38 N CB -0.034 38.327 38.487 -0.209 0.000 0.983 38 N HN 0.449 nan 8.380 nan 0.000 0.429 39 Y N -0.334 120.108 120.300 0.237 0.000 2.499 39 Y HA 0.425 4.957 4.550 -0.030 0.000 0.347 39 Y C -2.055 174.122 175.900 0.462 0.000 0.987 39 Y CA -2.484 55.790 58.100 0.290 0.000 1.044 39 Y CB 1.740 40.193 38.460 -0.012 0.000 1.245 39 Y HN -0.122 nan 8.280 nan 0.000 0.461 40 P HA 0.172 nan 4.420 nan 0.000 0.274 40 P C -1.154 176.364 177.300 0.363 0.000 1.246 40 P CA 0.150 63.614 63.100 0.607 0.000 0.795 40 P CB 1.194 33.222 31.700 0.547 0.000 1.006 41 H N -2.574 116.627 119.070 0.218 0.000 2.990 41 H HA 0.474 5.014 4.556 -0.027 0.000 0.343 41 H C -0.570 174.781 175.328 0.038 0.000 1.270 41 H CA -1.171 54.925 56.048 0.081 0.000 1.118 41 H CB 0.480 30.240 29.762 -0.003 0.000 1.861 41 H HN 0.311 nan 8.280 nan 0.000 0.544 42 Q N 0.675 120.556 119.800 0.134 0.000 2.361 42 Q HA 0.110 4.432 4.340 -0.030 0.000 0.276 42 Q C -1.320 174.543 176.000 -0.227 0.000 1.022 42 Q CA -0.263 55.457 55.803 -0.138 0.000 0.898 42 Q CB 0.377 28.935 28.738 -0.300 0.000 1.246 42 Q HN 0.671 nan 8.270 nan 0.000 0.410 43 Y N 3.935 124.002 120.300 -0.387 0.000 2.360 43 Y HA 0.405 4.938 4.550 -0.028 0.000 0.337 43 Y C -1.755 173.950 175.900 -0.325 0.000 1.039 43 Y CA -0.711 57.226 58.100 -0.272 0.000 1.109 43 Y CB 0.745 39.094 38.460 -0.185 0.000 1.201 43 Y HN 0.548 nan 8.280 nan 0.000 0.458 44 Y N 3.330 123.296 120.300 -0.557 0.000 2.446 44 Y HA 0.255 4.786 4.550 -0.031 0.000 0.345 44 Y C -0.350 175.151 175.900 -0.665 0.000 0.984 44 Y CA -1.543 56.349 58.100 -0.347 0.000 1.058 44 Y CB 1.232 39.620 38.460 -0.120 0.000 1.220 44 Y HN 0.639 nan 8.280 nan 0.000 0.455 45 D N 2.275 122.633 120.400 -0.071 0.000 2.417 45 D HA 0.086 4.708 4.640 -0.030 0.000 0.250 45 D C -0.842 175.453 176.300 -0.008 0.000 1.166 45 D CA 0.300 54.264 54.000 -0.058 0.000 0.881 45 D CB 0.653 41.502 40.800 0.081 0.000 1.164 45 D HN 0.340 nan 8.370 nan 0.000 0.467 46 E N 2.977 123.171 120.200 -0.010 0.000 2.185 46 E HA 0.296 4.629 4.350 -0.030 0.000 0.261 46 E C 0.393 177.009 176.600 0.027 0.000 0.879 46 E CA -0.626 55.785 56.400 0.018 0.000 0.756 46 E CB 1.709 31.428 29.700 0.032 0.000 1.152 46 E HN 0.532 nan 8.360 nan 0.000 0.416 47 A N 3.010 125.842 122.820 0.021 0.000 1.917 47 A HA -0.248 4.054 4.320 -0.030 0.000 0.219 47 A C 2.039 179.634 177.584 0.018 0.000 1.182 47 A CA 2.482 54.531 52.037 0.019 0.000 0.633 47 A CB -0.470 18.538 19.000 0.014 0.000 0.819 47 A HN 0.582 nan 8.150 nan 0.000 0.448 48 S N -0.323 115.388 115.700 0.017 0.000 2.469 48 S HA -0.128 4.325 4.470 -0.030 0.000 0.238 48 S C 1.350 175.964 174.600 0.022 0.000 0.998 48 S CA 1.303 59.512 58.200 0.014 0.000 0.957 48 S CB -0.393 62.812 63.200 0.008 0.000 0.764 48 S HN 0.707 nan 8.310 nan 0.000 0.514 49 E N 0.670 120.894 120.200 0.039 0.000 2.442 49 E HA 0.018 4.350 4.350 -0.030 0.000 0.195 49 E C -0.046 176.582 176.600 0.045 0.000 1.030 49 E CA 0.304 56.740 56.400 0.059 0.000 0.869 49 E CB -0.141 29.628 29.700 0.114 0.000 0.857 49 E HN 0.541 nan 8.360 nan 0.000 0.505 50 D N 0.724 121.141 120.400 0.028 0.000 2.689 50 D HA -0.193 4.429 4.640 -0.030 0.000 0.237 50 D C -1.112 175.189 176.300 0.001 0.000 1.148 50 D CA 0.492 54.498 54.000 0.011 0.000 0.656 50 D CB -1.265 39.540 40.800 0.008 0.000 1.050 50 D HN 0.183 nan 8.370 nan 0.000 0.426 51 I N 0.594 121.164 120.570 0.001 0.000 2.354 51 I HA 0.271 4.423 4.170 -0.030 0.000 0.292 51 I C 0.582 176.649 176.117 -0.083 0.000 0.989 51 I CA -0.536 60.740 61.300 -0.039 0.000 1.188 51 I CB 1.917 39.908 38.000 -0.015 0.000 1.342 51 I HN -0.081 nan 8.210 nan 0.000 0.457 52 T N 7.139 121.623 114.554 -0.116 0.000 2.771 52 T HA 0.542 4.874 4.350 -0.030 0.000 0.281 52 T C -0.087 174.478 174.700 -0.225 0.000 0.982 52 T CA -0.473 61.544 62.100 -0.139 0.000 0.978 52 T CB 0.837 69.653 68.868 -0.087 0.000 0.930 52 T HN 0.258 nan 8.240 nan 0.000 0.447 53 L N 2.467 123.512 121.223 -0.297 0.000 2.343 53 L HA 0.444 4.766 4.340 -0.030 0.000 0.275 53 L C 1.229 177.947 176.870 -0.253 0.000 1.056 53 L CA -0.888 53.709 54.840 -0.404 0.000 0.804 53 L CB 1.168 42.835 42.059 -0.653 0.000 1.203 53 L HN 0.900 nan 8.230 nan 0.000 0.440 54 c N -2.139 116.318 118.600 -0.239 0.000 2.994 54 c HA 0.246 4.799 4.570 -0.030 0.000 0.284 54 c C 1.519 175.574 174.090 -0.059 0.000 1.404 54 c CA -0.617 55.649 56.329 -0.105 0.000 1.775 54 c CB -1.741 40.747 42.510 -0.036 0.000 2.458 54 c HN 0.925 nan 8.230 nan 0.000 0.593 55 c N -0.566 117.989 118.600 -0.076 0.000 3.183 55 c HA 0.681 5.234 4.570 -0.030 0.000 0.285 55 c C 1.572 175.729 174.090 0.111 0.000 1.313 55 c CA 0.176 56.517 56.329 0.020 0.000 1.711 55 c CB -1.448 41.067 42.510 0.008 0.000 2.135 55 c HN 1.456 nan 8.230 nan 0.000 0.651 56 G N 1.638 110.510 108.800 0.120 0.000 2.525 56 G HA2 -0.112 3.831 3.960 -0.030 0.000 0.248 56 G HA3 -0.112 3.831 3.960 -0.030 0.000 0.248 56 G C -0.219 174.879 174.900 0.330 0.000 1.238 56 G CA -0.083 45.120 45.100 0.171 0.000 0.926 56 G HN 0.867 nan 8.290 nan 0.000 0.574 57 S N 0.863 116.680 115.700 0.196 0.000 2.572 57 S HA 0.513 4.965 4.470 -0.030 0.000 0.279 57 S C 1.239 175.786 174.600 -0.089 0.000 1.341 57 S CA 0.332 58.596 58.200 0.107 0.000 1.043 57 S CB 1.015 64.216 63.200 0.001 0.000 0.887 57 S HN 1.532 nan 8.310 nan 0.000 0.516 58 G N 2.326 110.715 108.800 -0.685 0.000 2.516 58 G HA2 0.430 4.372 3.960 -0.030 0.000 0.276 58 G HA3 0.430 4.372 3.960 -0.030 0.000 0.276 58 G C -2.435 172.082 174.900 -0.638 0.000 1.390 58 G CA -1.047 43.206 45.100 -1.412 0.000 1.050 58 G HN 0.508 nan 8.290 nan 0.000 0.519 59 P HA 0.155 nan 4.420 nan 0.000 0.272 59 P C -0.853 176.081 177.300 -0.610 0.000 1.230 59 P CA 0.031 62.749 63.100 -0.637 0.000 0.788 59 P CB 0.834 32.356 31.700 -0.297 0.000 0.949 60 W N -0.433 120.789 121.300 -0.130 0.000 2.781 60 W HA 0.444 5.109 4.660 0.009 0.000 0.345 60 W C -0.282 176.055 176.519 -0.304 0.000 1.085 60 W CA -0.434 56.778 57.345 -0.223 0.000 1.198 60 W CB 1.628 31.029 29.460 -0.098 0.000 1.423 60 W HN 0.215 nan 8.180 nan 0.000 0.532 61 S N 0.462 115.967 115.700 -0.326 0.000 2.599 61 S HA 0.474 4.926 4.470 -0.030 0.000 0.287 61 S C -0.713 173.676 174.600 -0.352 0.000 1.105 61 S CA -0.868 57.099 58.200 -0.388 0.000 0.899 61 S CB 2.659 65.522 63.200 -0.563 0.000 1.100 61 S HN 0.416 nan 8.310 nan 0.000 0.482 62 E N 0.544 120.658 120.200 -0.144 0.000 2.227 62 E HA 0.751 5.083 4.350 -0.030 0.000 0.268 62 E C -1.509 175.227 176.600 0.227 0.000 0.907 62 E CA -0.684 55.681 56.400 -0.058 0.000 0.786 62 E CB 1.606 31.216 29.700 -0.149 0.000 1.191 62 E HN 0.383 nan 8.360 nan 0.000 0.411 63 F N 1.557 121.520 119.950 0.020 0.000 2.601 63 F HA 0.439 4.946 4.527 -0.034 0.000 0.309 63 F C -2.736 172.898 175.800 -0.275 0.000 1.089 63 F CA -2.446 55.543 58.000 -0.019 0.000 0.940 63 F CB 2.405 41.456 39.000 0.085 0.000 1.273 63 F HN 0.337 nan 8.300 nan 0.000 0.450 64 P HA 0.130 nan 4.420 nan 0.000 0.268 64 P C -1.187 175.841 177.300 -0.453 0.000 1.204 64 P CA 0.005 62.579 63.100 -0.878 0.000 0.768 64 P CB 0.597 31.404 31.700 -1.490 0.000 0.842 65 L N 6.538 127.505 121.223 -0.427 0.000 2.259 65 L HA 0.449 4.772 4.340 -0.030 0.000 0.288 65 L C -0.542 175.953 176.870 -0.624 0.000 1.051 65 L CA -0.343 54.183 54.840 -0.524 0.000 0.824 65 L CB 0.190 41.852 42.059 -0.661 0.000 1.206 65 L HN 0.188 nan 8.230 nan 0.000 0.429 66 V N 1.926 121.601 119.914 -0.398 0.000 3.040 66 V HA 0.597 4.699 4.120 -0.030 0.000 0.312 66 V C -0.525 175.537 176.094 -0.053 0.000 1.115 66 V CA -1.021 61.179 62.300 -0.166 0.000 0.998 66 V CB 1.340 33.166 31.823 0.005 0.000 1.042 66 V HN 0.525 nan 8.190 nan 0.000 0.433 67 Y N 1.945 122.413 120.300 0.280 0.000 2.357 67 Y HA 0.340 4.875 4.550 -0.027 0.000 0.340 67 Y C 1.547 177.521 175.900 0.123 0.000 1.260 67 Y CA 0.688 58.912 58.100 0.206 0.000 1.425 67 Y CB 0.129 38.678 38.460 0.149 0.000 1.326 67 Y HN 0.922 nan 8.280 nan 0.000 0.580 68 N N -1.207 117.655 118.700 0.269 0.000 2.735 68 N HA -0.155 4.567 4.740 -0.030 0.000 0.248 68 N C 0.043 175.631 175.510 0.129 0.000 1.083 68 N CA 0.688 53.836 53.050 0.162 0.000 0.703 68 N CB -1.506 37.065 38.487 0.140 0.000 1.005 68 N HN 0.890 nan 8.380 nan 0.000 0.550 69 G N 0.623 109.498 108.800 0.125 0.000 2.563 69 G HA2 0.538 4.481 3.960 -0.030 0.000 0.283 69 G HA3 0.538 4.481 3.960 -0.030 0.000 0.283 69 G C -1.763 173.197 174.900 0.100 0.000 1.309 69 G CA -0.565 44.608 45.100 0.120 0.000 1.022 69 G HN 0.105 nan 8.290 nan 0.000 0.501 70 P HA 0.174 nan 4.420 nan 0.000 0.281 70 P C -0.964 176.492 177.300 0.260 0.000 1.249 70 P CA -0.549 62.675 63.100 0.207 0.000 0.810 70 P CB 0.812 32.629 31.700 0.196 0.000 1.008 71 Y N 2.499 122.906 120.300 0.179 0.000 2.811 71 Y HA 0.099 4.633 4.550 -0.026 0.000 0.334 71 Y C -0.810 175.227 175.900 0.228 0.000 1.247 71 Y CA 0.686 58.822 58.100 0.060 0.000 1.526 71 Y CB 0.052 38.358 38.460 -0.256 0.000 1.284 71 Y HN 0.368 nan 8.280 nan 0.000 0.586 72 Y N 4.545 124.457 120.300 -0.646 0.000 2.479 72 Y HA 0.503 5.035 4.550 -0.030 0.000 0.338 72 Y C -1.228 174.234 175.900 -0.730 0.000 1.055 72 Y CA -0.643 57.176 58.100 -0.468 0.000 1.023 72 Y CB 1.645 40.028 38.460 -0.127 0.000 1.287 72 Y HN 0.684 nan 8.280 nan 0.000 0.447 73 S N 3.068 117.858 115.700 -1.518 0.000 2.570 73 S HA 0.885 5.337 4.470 -0.030 0.000 0.270 73 S C -1.527 172.639 174.600 -0.724 0.000 1.149 73 S CA 0.028 57.708 58.200 -0.866 0.000 0.837 73 S CB 1.187 64.053 63.200 -0.556 0.000 1.124 73 S HN 1.194 nan 8.310 nan 0.000 0.465 74 S N 1.565 117.112 115.700 -0.255 0.000 2.671 74 S HA 0.497 4.949 4.470 -0.030 0.000 0.277 74 S C 0.739 175.379 174.600 0.066 0.000 1.165 74 S CA -0.533 57.641 58.200 -0.043 0.000 0.822 74 S CB 1.306 64.543 63.200 0.062 0.000 1.150 74 S HN 1.033 nan 8.310 nan 0.000 0.479 75 R N 0.387 120.939 120.500 0.087 0.000 2.081 75 R HA 0.012 4.334 4.340 -0.030 0.000 0.235 75 R C 0.353 176.713 176.300 0.101 0.000 1.131 75 R CA 2.007 58.170 56.100 0.104 0.000 0.960 75 R CB -0.785 29.554 30.300 0.066 0.000 0.856 75 R HN 0.578 nan 8.270 nan 0.000 0.436 76 D N 0.027 120.476 120.400 0.082 0.000 2.328 76 D HA 0.060 4.683 4.640 -0.030 0.000 0.221 76 D C -0.249 176.102 176.300 0.085 0.000 1.072 76 D CA 0.297 54.342 54.000 0.074 0.000 0.850 76 D CB 0.183 41.017 40.800 0.056 0.000 0.922 76 D HN 0.316 nan 8.370 nan 0.000 0.516 77 N N 0.720 119.478 118.700 0.096 0.000 2.672 77 N HA -0.022 4.700 4.740 -0.030 0.000 0.295 77 N C -0.803 174.746 175.510 0.066 0.000 1.924 77 N CA -0.386 52.712 53.050 0.080 0.000 0.851 77 N CB 0.736 39.268 38.487 0.076 0.000 1.281 77 N HN 0.134 nan 8.380 nan 0.000 0.494 78 Y N 1.205 121.507 120.300 0.004 0.000 2.511 78 Y HA 0.200 4.732 4.550 -0.030 0.000 0.332 78 Y C -0.301 175.605 175.900 0.010 0.000 1.177 78 Y CA 0.255 58.360 58.100 0.008 0.000 1.422 78 Y CB 0.641 39.118 38.460 0.029 0.000 1.271 78 Y HN -0.086 nan 8.280 nan 0.000 0.550 79 V N 5.869 125.314 119.914 -0.781 0.000 2.638 79 V HA 0.221 4.324 4.120 -0.030 0.000 0.306 79 V C -0.313 175.308 176.094 -0.788 0.000 1.052 79 V CA -1.184 60.765 62.300 -0.585 0.000 0.885 79 V CB 1.769 33.387 31.823 -0.342 0.000 0.999 79 V HN 0.840 nan 8.190 nan 0.000 0.424 80 S N 5.717 121.162 115.700 -0.426 0.000 2.549 80 S HA 0.188 4.640 4.470 -0.030 0.000 0.286 80 S C -0.946 173.655 174.600 0.001 0.000 1.314 80 S CA -0.503 57.613 58.200 -0.139 0.000 1.062 80 S CB 0.884 64.138 63.200 0.090 0.000 0.865 80 S HN 0.728 nan 8.310 nan 0.000 0.498 81 P HA 0.206 nan 4.420 nan 0.000 0.245 81 P C 1.009 178.143 177.300 -0.276 0.000 1.206 81 P CA 0.706 63.512 63.100 -0.489 0.000 0.781 81 P CB -0.666 30.571 31.700 -0.772 0.000 0.994 82 G N 2.200 110.960 108.800 -0.067 0.000 2.692 82 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.248 82 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.248 82 G C -1.786 173.135 174.900 0.035 0.000 1.340 82 G CA 0.186 45.291 45.100 0.007 0.000 0.896 82 G HN 0.149 nan 8.290 nan 0.000 0.570 83 P HA 0.222 nan 4.420 nan 0.000 0.252 83 P C -0.282 177.126 177.300 0.181 0.000 1.218 83 P CA 0.584 63.817 63.100 0.221 0.000 0.807 83 P CB 0.413 32.229 31.700 0.194 0.000 1.072 84 D N 1.001 121.420 120.400 0.031 0.000 2.181 84 D HA 0.358 4.981 4.640 -0.030 0.000 0.248 84 D C 0.429 176.609 176.300 -0.201 0.000 1.020 84 D CA -0.132 53.834 54.000 -0.057 0.000 0.891 84 D CB 1.732 42.504 40.800 -0.047 0.000 1.187 84 D HN -0.098 nan 8.370 nan 0.000 0.443 85 R N 0.454 120.811 120.500 -0.237 0.000 2.725 85 R HA 0.516 4.839 4.340 -0.030 0.000 0.277 85 R C -0.973 175.163 176.300 -0.273 0.000 0.987 85 R CA -0.944 54.981 56.100 -0.292 0.000 0.901 85 R CB 1.720 31.813 30.300 -0.346 0.000 1.207 85 R HN 0.174 nan 8.270 nan 0.000 0.463 86 V N 3.552 123.359 119.914 -0.179 0.000 2.481 86 V HA 0.391 4.494 4.120 -0.030 0.000 0.286 86 V C 0.349 176.357 176.094 -0.143 0.000 1.042 86 V CA -0.748 61.492 62.300 -0.101 0.000 0.928 86 V CB 1.538 33.391 31.823 0.050 0.000 0.986 86 V HN 0.452 nan 8.190 nan 0.000 0.462 87 I N 5.785 126.156 120.570 -0.332 0.000 2.359 87 I HA 0.510 4.662 4.170 -0.030 0.000 0.294 87 I C -0.371 175.564 176.117 -0.304 0.000 0.987 87 I CA -0.559 60.461 61.300 -0.466 0.000 1.225 87 I CB 0.939 38.400 38.000 -0.899 0.000 1.366 87 I HN 0.811 nan 8.210 nan 0.000 0.466 88 Y N 3.583 123.755 120.300 -0.213 0.000 2.615 88 Y HA 0.544 5.074 4.550 -0.033 0.000 0.341 88 Y C -0.445 175.476 175.900 0.035 0.000 1.089 88 Y CA -1.296 56.741 58.100 -0.106 0.000 1.049 88 Y CB 0.956 39.388 38.460 -0.047 0.000 1.296 88 Y HN 0.481 nan 8.280 nan 0.000 0.470 89 Q N 1.492 121.345 119.800 0.088 0.000 2.293 89 Q HA 0.190 4.512 4.340 -0.030 0.000 0.263 89 Q C 0.436 176.440 176.000 0.007 0.000 1.002 89 Q CA 0.689 56.536 55.803 0.074 0.000 0.910 89 Q CB 1.706 30.524 28.738 0.133 0.000 1.185 89 Q HN 1.098 nan 8.270 nan 0.000 0.401 90 T N 3.582 118.049 114.554 -0.144 0.000 2.699 90 T HA -0.127 4.205 4.350 -0.030 0.000 0.268 90 T C 1.093 175.851 174.700 0.097 0.000 1.036 90 T CA 1.662 63.705 62.100 -0.096 0.000 1.147 90 T CB 0.180 68.977 68.868 -0.117 0.000 0.862 90 T HN 0.530 nan 8.240 nan 0.000 0.446 91 N N 0.507 119.234 118.700 0.044 0.000 2.387 91 N HA -0.010 4.712 4.740 -0.030 0.000 0.176 91 N C 2.246 177.797 175.510 0.068 0.000 1.022 91 N CA 1.574 54.654 53.050 0.048 0.000 0.883 91 N CB -0.401 38.089 38.487 0.006 0.000 1.019 91 N HN 0.600 nan 8.380 nan 0.000 0.435 92 T N -3.289 111.312 114.554 0.080 0.000 3.051 92 T HA 0.285 4.618 4.350 -0.030 0.000 0.255 92 T C 1.468 176.225 174.700 0.095 0.000 1.085 92 T CA 0.949 63.093 62.100 0.072 0.000 1.109 92 T CB 0.331 69.236 68.868 0.061 0.000 0.921 92 T HN 0.265 nan 8.240 nan 0.000 0.488 93 G N 1.316 110.221 108.800 0.176 0.000 2.176 93 G HA2 -0.274 3.668 3.960 -0.030 0.000 0.253 93 G HA3 -0.274 3.668 3.960 -0.030 0.000 0.253 93 G C -0.126 174.876 174.900 0.171 0.000 0.979 93 G CA 0.244 45.440 45.100 0.160 0.000 0.641 93 G HN 0.866 nan 8.290 nan 0.000 0.530 94 E N 0.068 120.367 120.200 0.165 0.000 2.414 94 E HA 0.337 4.670 4.350 -0.030 0.000 0.263 94 E C 0.200 176.910 176.600 0.183 0.000 1.000 94 E CA -0.890 55.601 56.400 0.151 0.000 0.914 94 E CB 0.094 29.863 29.700 0.115 0.000 0.948 94 E HN 0.298 nan 8.360 nan 0.000 0.444 95 F N 4.762 124.739 119.950 0.046 0.000 2.578 95 F HA 0.025 4.521 4.527 -0.050 0.000 0.376 95 F C 0.273 176.063 175.800 -0.017 0.000 1.085 95 F CA -0.276 57.734 58.000 0.017 0.000 1.260 95 F CB 0.484 39.473 39.000 -0.019 0.000 1.095 95 F HN 0.520 nan 8.300 nan 0.000 0.573 96 c N 4.137 122.156 118.600 -0.970 0.000 2.478 96 c HA 0.800 5.353 4.570 -0.030 0.000 0.397 96 c C 0.583 174.001 174.090 -1.119 0.000 1.360 96 c CA 0.321 56.146 56.329 -0.840 0.000 2.191 96 c CB -0.661 41.471 42.510 -0.630 0.000 2.654 96 c HN 1.016 nan 8.230 nan 0.000 0.548 97 A N 0.190 122.160 122.820 -1.417 0.000 2.567 97 A HA 0.592 4.894 4.320 -0.030 0.000 0.291 97 A C -0.810 176.490 177.584 -0.473 0.000 1.048 97 A CA 0.132 51.690 52.037 -0.799 0.000 0.661 97 A CB -0.028 18.623 19.000 -0.582 0.000 1.288 97 A HN 0.378 nan 8.150 nan 0.000 0.424 98 T N -0.861 113.628 114.554 -0.109 0.000 2.797 98 T HA 0.773 5.106 4.350 -0.030 0.000 0.279 98 T C -0.028 174.564 174.700 -0.179 0.000 0.991 98 T CA -0.044 61.998 62.100 -0.096 0.000 0.979 98 T CB 0.751 69.645 68.868 0.042 0.000 0.943 98 T HN 2.147 nan 8.240 nan 0.000 0.444 99 V N -0.578 119.172 119.914 -0.272 0.000 3.102 99 V HA 0.994 5.096 4.120 -0.030 0.000 0.312 99 V C -0.455 175.544 176.094 -0.158 0.000 1.135 99 V CA -0.703 61.432 62.300 -0.275 0.000 1.022 99 V CB 1.693 33.190 31.823 -0.543 0.000 1.056 99 V HN 1.175 nan 8.190 nan 0.000 0.436 100 T N -0.766 113.802 114.554 0.023 0.000 2.923 100 T HA 0.472 4.804 4.350 -0.030 0.000 0.311 100 T C 0.155 174.999 174.700 0.240 0.000 1.183 100 T CA -0.376 61.798 62.100 0.124 0.000 1.020 100 T CB 1.536 70.465 68.868 0.101 0.000 1.165 100 T HN 0.880 nan 8.240 nan 0.000 0.482 101 H N 1.794 121.017 119.070 0.255 0.000 2.524 101 H HA 0.098 4.642 4.556 -0.021 0.000 0.282 101 H C 0.773 176.136 175.328 0.059 0.000 1.016 101 H CA 0.663 56.755 56.048 0.072 0.000 1.270 101 H CB 0.037 29.795 29.762 -0.006 0.000 1.394 101 H HN 0.462 nan 8.280 nan 0.000 0.568 102 T N 0.387 115.058 114.554 0.195 0.000 2.853 102 T HA 0.251 4.584 4.350 -0.030 0.000 0.298 102 T C 1.215 175.971 174.700 0.093 0.000 0.978 102 T CA 0.734 62.913 62.100 0.132 0.000 1.152 102 T CB 0.610 69.548 68.868 0.117 0.000 0.914 102 T HN 0.604 nan 8.240 nan 0.000 0.539 103 G N 2.306 111.147 108.800 0.069 0.000 2.155 103 G HA2 -0.121 3.821 3.960 -0.030 0.000 0.257 103 G HA3 -0.121 3.821 3.960 -0.030 0.000 0.257 103 G C 0.342 175.249 174.900 0.011 0.000 0.983 103 G CA -0.018 45.105 45.100 0.038 0.000 0.676 103 G HN 1.159 nan 8.290 nan 0.000 0.528 104 A N -0.282 122.541 122.820 0.004 0.000 2.346 104 A HA 0.807 5.109 4.320 -0.030 0.000 0.252 104 A C 1.699 179.214 177.584 -0.115 0.000 1.089 104 A CA 0.882 52.906 52.037 -0.023 0.000 0.797 104 A CB 0.461 19.464 19.000 0.006 0.000 1.047 104 A HN 1.698 nan 8.150 nan 0.000 0.494 105 A N 0.265 123.026 122.820 -0.098 0.000 2.167 105 A HA 0.378 4.680 4.320 -0.030 0.000 0.214 105 A C 1.148 178.603 177.584 -0.215 0.000 1.151 105 A CA 1.202 53.162 52.037 -0.127 0.000 0.735 105 A CB -0.648 18.315 19.000 -0.062 0.000 0.802 105 A HN 1.586 nan 8.150 nan 0.000 0.467 106 S N -3.103 112.442 115.700 -0.257 0.000 2.667 106 S HA 0.598 5.050 4.470 -0.030 0.000 0.292 106 S C 0.134 174.449 174.600 -0.476 0.000 1.126 106 S CA -0.569 57.426 58.200 -0.341 0.000 0.881 106 S CB 0.484 63.600 63.200 -0.139 0.000 1.132 106 S HN 0.142 nan 8.310 nan 0.000 0.492 107 Y N 0.990 121.271 120.300 -0.033 0.000 2.519 107 Y HA 0.062 4.597 4.550 -0.024 0.000 0.287 107 Y C 2.104 177.925 175.900 -0.132 0.000 1.128 107 Y CA 0.953 59.014 58.100 -0.064 0.000 1.282 107 Y CB -0.150 38.275 38.460 -0.059 0.000 1.027 107 Y HN 0.795 nan 8.280 nan 0.000 0.551 108 D N -1.143 119.234 120.400 -0.039 0.000 2.346 108 D HA 0.100 4.722 4.640 -0.030 0.000 0.206 108 D C 1.262 177.483 176.300 -0.132 0.000 1.001 108 D CA 0.695 54.631 54.000 -0.106 0.000 0.871 108 D CB -0.208 40.568 40.800 -0.040 0.000 0.943 108 D HN 0.216 nan 8.370 nan 0.000 0.518 109 G N -0.664 108.066 108.800 -0.116 0.000 2.671 109 G HA2 0.520 4.462 3.960 -0.030 0.000 0.275 109 G HA3 0.520 4.462 3.960 -0.030 0.000 0.275 109 G C -1.138 173.599 174.900 -0.272 0.000 1.368 109 G CA -0.633 44.348 45.100 -0.199 0.000 1.044 109 G HN 0.015 nan 8.290 nan 0.000 0.543 110 F N -1.851 118.143 119.950 0.075 0.000 2.593 110 F HA 0.707 5.219 4.527 -0.025 0.000 0.320 110 F C 0.469 176.267 175.800 -0.003 0.000 1.060 110 F CA -0.707 57.288 58.000 -0.009 0.000 0.940 110 F CB 2.602 41.587 39.000 -0.024 0.000 1.268 110 F HN 0.497 nan 8.300 nan 0.000 0.475 111 T N 0.474 115.155 114.554 0.213 0.000 2.896 111 T HA 0.357 4.689 4.350 -0.030 0.000 0.297 111 T C -1.191 173.543 174.700 0.056 0.000 1.108 111 T CA -0.529 61.633 62.100 0.104 0.000 1.004 111 T CB 1.602 70.509 68.868 0.066 0.000 1.159 111 T HN 0.622 nan 8.240 nan 0.000 0.499 112 Q N 1.527 121.335 119.800 0.013 0.000 2.352 112 Q HA 0.367 4.690 4.340 -0.030 0.000 0.260 112 Q C -0.249 175.748 176.000 -0.006 0.000 0.976 112 Q CA -0.211 55.575 55.803 -0.028 0.000 0.881 112 Q CB 0.285 29.001 28.738 -0.036 0.000 1.235 112 Q HN 0.799 nan 8.270 nan 0.000 0.419 113 c N 2.387 120.979 118.600 -0.014 0.000 2.705 113 c HA 0.415 4.967 4.570 -0.030 0.000 0.382 113 c C 0.711 174.813 174.090 0.019 0.000 1.322 113 c CA -0.271 56.069 56.329 0.018 0.000 2.290 113 c CB -0.051 42.478 42.510 0.032 0.000 2.650 113 c HN 0.965 nan 8.230 nan 0.000 0.695 114 S N 0.000 115.717 115.700 0.029 0.000 2.498 114 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 114 S CA 0.000 58.214 58.200 0.023 0.000 1.107 114 S CB 0.000 63.212 63.200 0.021 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517