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 1rtu_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 0.000 174.226 174.090 0.227 0.000 1.270 1 c CA 0.000 56.427 56.329 0.163 0.000 1.963 1 c CB 0.000 42.596 42.510 0.142 0.000 2.134 2 D N 0.854 121.336 120.400 0.136 0.000 2.372 2 D HA 0.443 5.076 4.640 -0.010 0.000 0.243 2 D C 0.236 176.542 176.300 0.011 0.000 1.121 2 D CA 0.223 54.264 54.000 0.069 0.000 0.898 2 D CB 0.629 41.444 40.800 0.026 0.000 1.202 2 D HN 0.593 nan 8.370 nan 0.000 0.428 3 I N 4.006 124.495 120.570 -0.136 0.000 2.598 3 I HA 0.033 4.197 4.170 -0.010 0.000 0.284 3 I C -1.533 174.415 176.117 -0.282 0.000 1.140 3 I CA -1.292 59.745 61.300 -0.439 0.000 1.420 3 I CB 0.222 37.979 38.000 -0.404 0.000 1.387 3 I HN 0.136 nan 8.210 nan 0.000 0.553 4 P HA -0.022 nan 4.420 nan 0.000 0.272 4 P C 0.076 177.305 177.300 -0.119 0.000 1.230 4 P CA -0.316 62.699 63.100 -0.142 0.000 0.788 4 P CB 0.779 32.426 31.700 -0.088 0.000 0.949 5 Q N 1.167 120.930 119.800 -0.061 0.000 2.124 5 Q HA -0.082 4.252 4.340 -0.010 0.000 0.202 5 Q C 0.234 176.219 176.000 -0.026 0.000 0.977 5 Q CA 1.200 56.979 55.803 -0.041 0.000 0.850 5 Q CB 0.110 28.835 28.738 -0.021 0.000 0.901 5 Q HN 0.666 nan 8.270 nan 0.000 0.429 6 S N -2.137 113.554 115.700 -0.015 0.000 2.588 6 S HA 0.545 5.009 4.470 -0.010 0.000 0.269 6 S C -0.912 173.703 174.600 0.026 0.000 1.157 6 S CA -0.653 57.556 58.200 0.015 0.000 0.824 6 S CB 2.115 65.329 63.200 0.024 0.000 1.126 6 S HN 0.039 nan 8.310 nan 0.000 0.464 7 T N 1.295 115.888 114.554 0.066 0.000 2.956 7 T HA 0.538 4.882 4.350 -0.010 0.000 0.312 7 T C -2.008 172.757 174.700 0.108 0.000 1.151 7 T CA -0.557 61.594 62.100 0.086 0.000 1.024 7 T CB 1.383 70.310 68.868 0.098 0.000 1.140 7 T HN 0.682 nan 8.240 nan 0.000 0.473 8 N N 3.302 122.053 118.700 0.085 0.000 2.511 8 N HA 0.346 5.080 4.740 -0.010 0.000 0.249 8 N C -1.106 174.458 175.510 0.089 0.000 0.971 8 N CA -0.345 52.746 53.050 0.070 0.000 0.938 8 N CB 0.483 38.995 38.487 0.041 0.000 1.131 8 N HN 0.565 nan 8.380 nan 0.000 0.505 9 c N 2.452 121.126 118.600 0.124 0.000 2.184 9 c HA 0.489 5.052 4.570 -0.010 0.000 0.328 9 c C 1.325 175.473 174.090 0.096 0.000 1.081 9 c CA -0.611 55.796 56.329 0.131 0.000 1.533 9 c CB -0.594 42.041 42.510 0.210 0.000 1.905 9 c HN 0.866 nan 8.230 nan 0.000 0.439 10 G N 2.349 111.190 108.800 0.069 0.000 2.341 10 G HA2 0.098 4.052 3.960 -0.010 0.000 0.292 10 G HA3 0.098 4.052 3.960 -0.010 0.000 0.292 10 G C 1.074 176.001 174.900 0.044 0.000 1.021 10 G CA 0.910 46.043 45.100 0.055 0.000 0.905 10 G HN 2.006 nan 8.290 nan 0.000 0.508 11 G N -1.352 107.467 108.800 0.032 0.000 2.284 11 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.216 11 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.216 11 G C 0.187 175.085 174.900 -0.004 0.000 1.009 11 G CA 0.282 45.392 45.100 0.016 0.000 0.625 11 G HN 0.972 nan 8.290 nan 0.000 0.501 12 N N 1.158 119.850 118.700 -0.013 0.000 2.408 12 N HA 0.487 5.221 4.740 -0.010 0.000 0.257 12 N C -0.096 175.267 175.510 -0.244 0.000 1.064 12 N CA 0.076 53.048 53.050 -0.129 0.000 0.952 12 N CB 1.853 40.243 38.487 -0.162 0.000 1.093 12 N HN 0.199 nan 8.380 nan 0.000 0.490 13 V N 3.983 123.770 119.914 -0.212 0.000 2.407 13 V HA 0.328 4.441 4.120 -0.010 0.000 0.278 13 V C -0.549 175.415 176.094 -0.216 0.000 1.037 13 V CA -0.458 61.762 62.300 -0.134 0.000 0.900 13 V CB -0.026 31.773 31.823 -0.040 0.000 0.983 13 V HN 0.452 nan 8.190 nan 0.000 0.459 14 Y N 2.087 122.431 120.300 0.074 0.000 2.468 14 Y HA 0.572 5.114 4.550 -0.012 0.000 0.342 14 Y C 0.738 176.655 175.900 0.028 0.000 1.021 14 Y CA -0.645 57.487 58.100 0.053 0.000 1.079 14 Y CB 2.072 40.490 38.460 -0.070 0.000 1.226 14 Y HN 0.701 nan 8.280 nan 0.000 0.460 15 S N 0.465 116.284 115.700 0.199 0.000 2.707 15 S HA 0.144 4.608 4.470 -0.010 0.000 0.276 15 S C 0.892 175.511 174.600 0.031 0.000 1.179 15 S CA -0.392 57.860 58.200 0.086 0.000 0.992 15 S CB 0.698 63.942 63.200 0.074 0.000 1.030 15 S HN 0.776 nan 8.310 nan 0.000 0.554 16 N N 0.877 119.565 118.700 -0.021 0.000 2.205 16 N HA -0.205 4.529 4.740 -0.010 0.000 0.186 16 N C 1.003 176.477 175.510 -0.060 0.000 1.015 16 N CA 1.844 54.846 53.050 -0.080 0.000 0.862 16 N CB -1.046 37.391 38.487 -0.083 0.000 0.986 16 N HN 0.759 nan 8.380 nan 0.000 0.429 17 D N 0.440 120.830 120.400 -0.016 0.000 2.117 17 D HA -0.118 4.516 4.640 -0.010 0.000 0.198 17 D C 1.062 177.364 176.300 0.004 0.000 0.982 17 D CA 0.957 54.953 54.000 -0.007 0.000 0.828 17 D CB -0.185 40.622 40.800 0.013 0.000 0.967 17 D HN 0.126 nan 8.370 nan 0.000 0.464 18 D N -0.120 120.307 120.400 0.044 0.000 2.123 18 D HA -0.138 4.496 4.640 -0.010 0.000 0.196 18 D C 2.299 178.575 176.300 -0.040 0.000 0.992 18 D CA 0.704 54.734 54.000 0.051 0.000 0.833 18 D CB -0.184 40.713 40.800 0.162 0.000 0.954 18 D HN 0.374 nan 8.370 nan 0.000 0.455 19 I N 0.899 121.426 120.570 -0.072 0.000 2.142 19 I HA -0.269 3.894 4.170 -0.010 0.000 0.240 19 I C 2.244 178.300 176.117 -0.102 0.000 1.078 19 I CA 0.943 62.171 61.300 -0.120 0.000 1.343 19 I CB -0.287 37.584 38.000 -0.215 0.000 1.046 19 I HN -0.074 nan 8.210 nan 0.000 0.405 20 N N 0.457 119.093 118.700 -0.108 0.000 2.104 20 N HA -0.179 4.555 4.740 -0.010 0.000 0.190 20 N C 1.743 177.198 175.510 -0.093 0.000 1.024 20 N CA 2.038 55.028 53.050 -0.099 0.000 0.853 20 N CB -0.156 38.279 38.487 -0.087 0.000 1.008 20 N HN 0.189 nan 8.380 nan 0.000 0.424 21 T N -0.198 114.318 114.554 -0.063 0.000 2.720 21 T HA -0.116 4.228 4.350 -0.010 0.000 0.268 21 T C 1.814 176.478 174.700 -0.060 0.000 1.037 21 T CA 1.405 63.476 62.100 -0.047 0.000 1.144 21 T CB -0.645 68.221 68.868 -0.004 0.000 0.864 21 T HN 0.444 nan 8.240 nan 0.000 0.444 22 A N 1.164 123.961 122.820 -0.037 0.000 1.858 22 A HA -0.048 4.266 4.320 -0.010 0.000 0.216 22 A C 2.295 179.745 177.584 -0.224 0.000 1.190 22 A CA 1.363 53.407 52.037 0.011 0.000 0.617 22 A CB -0.792 18.257 19.000 0.080 0.000 0.827 22 A HN 0.524 nan 8.150 nan 0.000 0.443 23 I N -0.595 119.826 120.570 -0.247 0.000 2.142 23 I HA -0.275 3.888 4.170 -0.010 0.000 0.240 23 I C 2.749 178.563 176.117 -0.505 0.000 1.078 23 I CA 1.301 62.298 61.300 -0.504 0.000 1.343 23 I CB -0.494 37.297 38.000 -0.349 0.000 1.046 23 I HN 0.325 nan 8.210 nan 0.000 0.405 24 Q N 0.809 120.427 119.800 -0.303 0.000 2.096 24 Q HA -0.156 4.178 4.340 -0.010 0.000 0.204 24 Q C 2.344 178.192 176.000 -0.254 0.000 0.982 24 Q CA 1.888 57.550 55.803 -0.235 0.000 0.850 24 Q CB -1.036 27.615 28.738 -0.145 0.000 0.901 24 Q HN 0.630 nan 8.270 nan 0.000 0.422 25 G N 0.972 109.611 108.800 -0.267 0.000 2.459 25 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.217 25 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.217 25 G C 1.593 176.231 174.900 -0.437 0.000 1.183 25 G CA 1.626 46.571 45.100 -0.258 0.000 0.776 25 G HN 0.485 nan 8.290 nan 0.000 0.552 26 A N 0.398 122.712 122.820 -0.843 0.000 1.902 26 A HA 0.094 4.408 4.320 -0.010 0.000 0.217 26 A C 2.482 179.858 177.584 -0.346 0.000 1.181 26 A CA 1.396 52.891 52.037 -0.904 0.000 0.623 26 A CB -0.405 17.996 19.000 -0.998 0.000 0.818 26 A HN 0.365 nan 8.150 nan 0.000 0.443 27 L N -0.602 120.416 121.223 -0.342 0.000 2.027 27 L HA -0.185 4.149 4.340 -0.010 0.000 0.206 27 L C 2.148 178.961 176.870 -0.096 0.000 1.074 27 L CA 1.459 56.199 54.840 -0.166 0.000 0.745 27 L CB -0.688 41.258 42.059 -0.188 0.000 0.898 27 L HN 0.277 nan 8.230 nan 0.000 0.433 28 D N -0.021 120.309 120.400 -0.115 0.000 2.117 28 D HA -0.181 4.452 4.640 -0.010 0.000 0.197 28 D C 1.811 178.098 176.300 -0.023 0.000 0.987 28 D CA 1.167 55.129 54.000 -0.064 0.000 0.829 28 D CB -0.241 40.516 40.800 -0.071 0.000 0.961 28 D HN 0.254 nan 8.370 nan 0.000 0.460 29 D N -0.060 120.328 120.400 -0.019 0.000 2.092 29 D HA -0.105 4.529 4.640 -0.010 0.000 0.193 29 D C 2.292 178.640 176.300 0.080 0.000 0.994 29 D CA 0.526 54.567 54.000 0.069 0.000 0.828 29 D CB -0.374 40.511 40.800 0.142 0.000 0.963 29 D HN 0.055 nan 8.370 nan 0.000 0.450 30 V N 1.307 121.257 119.914 0.061 0.000 2.343 30 V HA -0.223 3.891 4.120 -0.010 0.000 0.247 30 V C 2.468 178.593 176.094 0.052 0.000 1.051 30 V CA 1.744 64.089 62.300 0.075 0.000 1.036 30 V CB -0.796 31.079 31.823 0.087 0.000 0.654 30 V HN 0.195 nan 8.190 nan 0.000 0.451 31 A N 0.115 122.953 122.820 0.030 0.000 2.019 31 A HA -0.175 4.139 4.320 -0.010 0.000 0.219 31 A C 1.848 179.447 177.584 0.025 0.000 1.164 31 A CA 1.813 53.862 52.037 0.020 0.000 0.644 31 A CB -0.410 18.592 19.000 0.003 0.000 0.805 31 A HN 0.617 nan 8.150 nan 0.000 0.449 32 N N -1.322 117.399 118.700 0.034 0.000 2.205 32 N HA 0.180 4.914 4.740 -0.010 0.000 0.201 32 N C 0.965 176.508 175.510 0.056 0.000 1.128 32 N CA 0.852 53.925 53.050 0.039 0.000 0.867 32 N CB 0.659 39.166 38.487 0.034 0.000 0.996 32 N HN 0.563 nan 8.380 nan 0.000 0.503 33 G N 1.448 110.287 108.800 0.065 0.000 2.160 33 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.251 33 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.251 33 G C -0.486 174.473 174.900 0.098 0.000 1.008 33 G CA 0.203 45.348 45.100 0.075 0.000 0.724 33 G HN 0.329 nan 8.290 nan 0.000 0.514 34 D N 0.058 120.533 120.400 0.124 0.000 2.392 34 D HA 0.539 5.173 4.640 -0.010 0.000 0.228 34 D C 0.531 176.951 176.300 0.201 0.000 1.074 34 D CA -0.515 53.588 54.000 0.172 0.000 0.838 34 D CB 0.387 41.318 40.800 0.219 0.000 1.067 34 D HN 0.353 nan 8.370 nan 0.000 0.511 35 R N 4.586 125.195 120.500 0.181 0.000 2.402 35 R HA 0.306 4.640 4.340 -0.010 0.000 0.290 35 R C -2.227 174.187 176.300 0.191 0.000 1.321 35 R CA -1.594 54.642 56.100 0.227 0.000 1.283 35 R CB 1.657 32.070 30.300 0.188 0.000 1.111 35 R HN 0.276 nan 8.270 nan 0.000 0.578 36 P HA -0.062 nan 4.420 nan 0.000 0.266 36 P C -0.266 177.171 177.300 0.228 0.000 1.215 36 P CA 0.484 63.578 63.100 -0.010 0.000 0.763 36 P CB 0.745 32.301 31.700 -0.240 0.000 0.806 37 D N 3.535 124.031 120.400 0.160 0.000 2.882 37 D HA -0.239 4.395 4.640 -0.010 0.000 0.229 37 D C 0.009 176.444 176.300 0.226 0.000 1.167 37 D CA 1.534 55.707 54.000 0.288 0.000 0.759 37 D CB -2.101 38.989 40.800 0.482 0.000 1.088 37 D HN 0.701 nan 8.370 nan 0.000 0.425 38 N N -2.731 116.070 118.700 0.169 0.000 2.782 38 N HA -0.278 4.455 4.740 -0.010 0.000 0.251 38 N C -0.732 174.838 175.510 0.100 0.000 1.101 38 N CA 0.639 53.758 53.050 0.115 0.000 0.764 38 N CB -0.993 37.530 38.487 0.060 0.000 1.122 38 N HN 0.391 nan 8.380 nan 0.000 0.561 39 Y N 0.326 120.752 120.300 0.209 0.000 2.453 39 Y HA 0.469 5.013 4.550 -0.010 0.000 0.326 39 Y C -1.893 174.231 175.900 0.373 0.000 1.186 39 Y CA -2.058 56.136 58.100 0.155 0.000 1.200 39 Y CB 0.706 39.072 38.460 -0.156 0.000 1.247 39 Y HN -0.131 nan 8.280 nan 0.000 0.482 40 P HA 0.063 nan 4.420 nan 0.000 0.272 40 P C -0.999 176.514 177.300 0.355 0.000 1.223 40 P CA 0.284 63.716 63.100 0.553 0.000 0.784 40 P CB 0.773 32.760 31.700 0.478 0.000 0.923 41 H N -0.933 118.254 119.070 0.194 0.000 2.595 41 H HA 0.303 4.853 4.556 -0.009 0.000 0.346 41 H C 0.329 175.660 175.328 0.004 0.000 1.181 41 H CA -0.930 55.145 56.048 0.045 0.000 1.242 41 H CB 1.338 31.117 29.762 0.028 0.000 1.652 41 H HN 0.428 nan 8.280 nan 0.000 0.548 42 Q N 1.516 121.344 119.800 0.046 0.000 2.293 42 Q HA 0.074 4.408 4.340 -0.010 0.000 0.251 42 Q C -1.494 174.343 176.000 -0.272 0.000 0.930 42 Q CA -0.582 55.090 55.803 -0.219 0.000 0.893 42 Q CB 0.681 29.128 28.738 -0.485 0.000 1.215 42 Q HN 0.572 nan 8.270 nan 0.000 0.425 43 Y N 4.275 124.395 120.300 -0.300 0.000 2.353 43 Y HA 0.205 4.749 4.550 -0.009 0.000 0.340 43 Y C -0.990 174.819 175.900 -0.151 0.000 0.972 43 Y CA -0.513 57.476 58.100 -0.185 0.000 1.157 43 Y CB 0.543 38.923 38.460 -0.134 0.000 1.157 43 Y HN 0.748 nan 8.280 nan 0.000 0.495 44 Y N 3.075 123.149 120.300 -0.377 0.000 2.511 44 Y HA 0.055 4.600 4.550 -0.009 0.000 0.279 44 Y C 1.427 177.133 175.900 -0.323 0.000 1.157 44 Y CA 0.739 58.706 58.100 -0.221 0.000 1.300 44 Y CB -0.279 38.084 38.460 -0.161 0.000 1.052 44 Y HN 0.871 nan 8.280 nan 0.000 0.529 45 D N 0.132 120.019 120.400 -0.855 0.000 3.321 45 D HA -0.330 4.304 4.640 -0.010 0.000 0.178 45 D C 1.177 177.359 176.300 -0.197 0.000 1.208 45 D CA 1.753 55.402 54.000 -0.584 0.000 1.074 45 D CB -0.543 40.079 40.800 -0.296 0.000 0.560 45 D HN 0.114 nan 8.370 nan 0.000 0.618 46 E N -0.970 119.207 120.200 -0.038 0.000 2.599 46 E HA -0.318 4.025 4.350 -0.010 0.000 0.249 46 E C 1.732 178.325 176.600 -0.011 0.000 1.215 46 E CA 1.696 58.085 56.400 -0.019 0.000 0.921 46 E CB -0.880 28.874 29.700 0.090 0.000 0.766 46 E HN 0.514 nan 8.360 nan 0.000 0.455 47 A N 0.626 123.442 122.820 -0.007 0.000 2.119 47 A HA -0.031 4.283 4.320 -0.010 0.000 0.216 47 A C 1.474 179.049 177.584 -0.015 0.000 1.152 47 A CA 0.587 52.621 52.037 -0.006 0.000 0.708 47 A CB -0.004 18.995 19.000 -0.002 0.000 0.805 47 A HN 0.148 nan 8.150 nan 0.000 0.460 48 S N 0.138 115.821 115.700 -0.028 0.000 2.537 48 S HA 0.053 4.517 4.470 -0.010 0.000 0.286 48 S C 0.747 175.342 174.600 -0.008 0.000 1.299 48 S CA 0.005 58.200 58.200 -0.008 0.000 1.067 48 S CB 0.322 63.535 63.200 0.021 0.000 0.864 48 S HN 0.536 nan 8.310 nan 0.000 0.494 49 E N 2.015 122.217 120.200 0.003 0.000 2.400 49 E HA -0.007 4.337 4.350 -0.010 0.000 0.195 49 E C 0.480 177.081 176.600 0.001 0.000 1.012 49 E CA 0.451 56.852 56.400 0.001 0.000 0.875 49 E CB 0.199 29.902 29.700 0.006 0.000 0.859 49 E HN 0.850 nan 8.360 nan 0.000 0.498 50 D N 0.033 120.438 120.400 0.007 0.000 2.469 50 D HA 0.065 4.699 4.640 -0.010 0.000 0.213 50 D C 0.303 176.595 176.300 -0.013 0.000 1.135 50 D CA -0.145 53.858 54.000 0.005 0.000 0.834 50 D CB 0.295 41.109 40.800 0.023 0.000 1.009 50 D HN 0.045 nan 8.370 nan 0.000 0.507 51 I N 1.055 121.608 120.570 -0.028 0.000 2.418 51 I HA 0.242 4.405 4.170 -0.010 0.000 0.287 51 I C -0.667 175.382 176.117 -0.113 0.000 1.008 51 I CA -0.446 60.806 61.300 -0.081 0.000 1.104 51 I CB 2.186 40.128 38.000 -0.097 0.000 1.264 51 I HN -0.284 nan 8.210 nan 0.000 0.438 52 T N 7.140 121.616 114.554 -0.130 0.000 2.758 52 T HA 0.533 4.877 4.350 -0.010 0.000 0.285 52 T C -0.038 174.540 174.700 -0.205 0.000 0.981 52 T CA -0.481 61.538 62.100 -0.135 0.000 0.965 52 T CB 0.760 69.578 68.868 -0.084 0.000 0.927 52 T HN 0.261 nan 8.240 nan 0.000 0.448 53 L N 2.625 123.699 121.223 -0.248 0.000 2.350 53 L HA 0.369 4.702 4.340 -0.010 0.000 0.275 53 L C 1.418 178.164 176.870 -0.208 0.000 1.099 53 L CA -0.895 53.751 54.840 -0.323 0.000 0.808 53 L CB 0.795 42.583 42.059 -0.452 0.000 1.149 53 L HN 0.876 nan 8.230 nan 0.000 0.442 54 c N -0.556 117.906 118.600 -0.229 0.000 2.589 54 c HA 0.438 5.002 4.570 -0.010 0.000 0.307 54 c C 0.770 174.816 174.090 -0.073 0.000 1.328 54 c CA -1.251 55.008 56.329 -0.116 0.000 1.742 54 c CB -1.743 40.722 42.510 -0.075 0.000 2.037 54 c HN 0.825 nan 8.230 nan 0.000 0.592 55 c N -0.644 117.913 118.600 -0.071 0.000 2.973 55 c HA 0.965 5.529 4.570 -0.010 0.000 0.329 55 c C 1.189 175.348 174.090 0.115 0.000 1.327 55 c CA 0.357 56.704 56.329 0.030 0.000 1.632 55 c CB 0.893 43.434 42.510 0.051 0.000 2.098 55 c HN 0.634 nan 8.230 nan 0.000 0.469 56 G N 0.856 109.751 108.800 0.157 0.000 2.679 56 G HA2 0.459 4.413 3.960 -0.010 0.000 0.202 56 G HA3 0.459 4.413 3.960 -0.010 0.000 0.202 56 G C 0.150 175.244 174.900 0.324 0.000 1.566 56 G CA -0.253 44.953 45.100 0.176 0.000 1.074 56 G HN 1.026 nan 8.290 nan 0.000 0.564 57 S N -0.669 115.119 115.700 0.148 0.000 2.576 57 S HA 0.421 4.885 4.470 -0.010 0.000 0.272 57 S C 0.970 175.323 174.600 -0.411 0.000 1.352 57 S CA -0.003 58.197 58.200 0.001 0.000 1.021 57 S CB 0.806 63.960 63.200 -0.077 0.000 0.887 57 S HN 0.837 nan 8.310 nan 0.000 0.542 58 G N 1.721 109.846 108.800 -1.125 0.000 2.588 58 G HA2 0.457 4.411 3.960 -0.010 0.000 0.278 58 G HA3 0.457 4.411 3.960 -0.010 0.000 0.278 58 G C -2.382 172.047 174.900 -0.785 0.000 1.307 58 G CA -1.032 42.964 45.100 -1.839 0.000 1.016 58 G HN 0.527 nan 8.290 nan 0.000 0.503 59 P HA 0.143 nan 4.420 nan 0.000 0.269 59 P C -0.914 176.032 177.300 -0.590 0.000 1.215 59 P CA 0.081 62.819 63.100 -0.603 0.000 0.780 59 P CB 0.817 32.337 31.700 -0.299 0.000 0.898 60 W N -0.037 121.182 121.300 -0.136 0.000 2.736 60 W HA 0.362 5.015 4.660 -0.012 0.000 0.335 60 W C -0.278 176.078 176.519 -0.272 0.000 1.059 60 W CA -0.388 56.847 57.345 -0.183 0.000 1.226 60 W CB 1.924 31.360 29.460 -0.039 0.000 1.416 60 W HN 0.223 nan 8.180 nan 0.000 0.505 61 S N 0.896 116.412 115.700 -0.306 0.000 2.648 61 S HA 0.567 5.031 4.470 -0.010 0.000 0.305 61 S C -0.649 173.733 174.600 -0.363 0.000 1.094 61 S CA -0.779 57.178 58.200 -0.404 0.000 0.983 61 S CB 2.595 65.411 63.200 -0.639 0.000 1.101 61 S HN 0.437 nan 8.310 nan 0.000 0.514 62 E N 0.436 120.605 120.200 -0.051 0.000 2.292 62 E HA 0.710 5.053 4.350 -0.010 0.000 0.272 62 E C -1.673 175.088 176.600 0.268 0.000 0.881 62 E CA -0.713 55.715 56.400 0.046 0.000 0.754 62 E CB 1.440 31.128 29.700 -0.020 0.000 1.201 62 E HN 0.396 nan 8.360 nan 0.000 0.425 63 F N 2.294 122.275 119.950 0.051 0.000 2.613 63 F HA 0.552 5.074 4.527 -0.009 0.000 0.310 63 F C -2.682 172.970 175.800 -0.247 0.000 1.085 63 F CA -2.315 55.672 58.000 -0.022 0.000 0.945 63 F CB 2.397 41.481 39.000 0.139 0.000 1.298 63 F HN 0.362 nan 8.300 nan 0.000 0.455 64 P HA 0.161 nan 4.420 nan 0.000 0.268 64 P C -1.340 175.721 177.300 -0.398 0.000 1.205 64 P CA -0.023 62.586 63.100 -0.818 0.000 0.771 64 P CB 0.657 31.486 31.700 -1.452 0.000 0.858 65 L N 6.013 127.007 121.223 -0.380 0.000 2.262 65 L HA 0.533 4.867 4.340 -0.010 0.000 0.288 65 L C -0.559 175.984 176.870 -0.545 0.000 1.035 65 L CA -0.357 54.201 54.840 -0.470 0.000 0.820 65 L CB 0.499 42.179 42.059 -0.632 0.000 1.204 65 L HN 0.231 nan 8.230 nan 0.000 0.424 66 V N 1.752 121.457 119.914 -0.347 0.000 3.181 66 V HA 0.605 4.719 4.120 -0.010 0.000 0.308 66 V C -0.797 175.272 176.094 -0.041 0.000 1.214 66 V CA -1.029 61.180 62.300 -0.151 0.000 1.053 66 V CB 1.400 33.228 31.823 0.008 0.000 1.069 66 V HN 0.532 nan 8.190 nan 0.000 0.441 67 Y N 0.944 121.403 120.300 0.266 0.000 2.300 67 Y HA 0.431 4.974 4.550 -0.013 0.000 0.328 67 Y C 1.428 177.399 175.900 0.118 0.000 1.270 67 Y CA 0.182 58.397 58.100 0.192 0.000 1.352 67 Y CB 0.168 38.706 38.460 0.129 0.000 1.286 67 Y HN 0.872 nan 8.280 nan 0.000 0.536 68 N N -0.052 118.808 118.700 0.267 0.000 2.714 68 N HA -0.159 4.575 4.740 -0.010 0.000 0.252 68 N C 0.066 175.650 175.510 0.123 0.000 1.014 68 N CA 0.794 53.935 53.050 0.153 0.000 0.735 68 N CB -0.944 37.616 38.487 0.122 0.000 0.924 68 N HN 0.953 nan 8.380 nan 0.000 0.540 69 G N 0.474 109.347 108.800 0.122 0.000 2.588 69 G HA2 0.464 4.418 3.960 -0.010 0.000 0.278 69 G HA3 0.464 4.418 3.960 -0.010 0.000 0.278 69 G C -1.659 173.292 174.900 0.086 0.000 1.307 69 G CA -0.515 44.654 45.100 0.116 0.000 1.016 69 G HN 0.134 nan 8.290 nan 0.000 0.503 70 P HA 0.158 nan 4.420 nan 0.000 0.276 70 P C -0.858 176.605 177.300 0.272 0.000 1.252 70 P CA -0.575 62.651 63.100 0.210 0.000 0.802 70 P CB 0.649 32.469 31.700 0.200 0.000 1.035 71 Y N 1.829 122.258 120.300 0.215 0.000 2.811 71 Y HA 0.108 4.651 4.550 -0.011 0.000 0.334 71 Y C -0.922 175.100 175.900 0.204 0.000 1.247 71 Y CA 0.621 58.750 58.100 0.049 0.000 1.526 71 Y CB -0.039 38.233 38.460 -0.314 0.000 1.284 71 Y HN 0.338 nan 8.280 nan 0.000 0.586 72 Y N 3.927 123.731 120.300 -0.827 0.000 2.519 72 Y HA 0.480 5.026 4.550 -0.006 0.000 0.336 72 Y C -1.256 174.175 175.900 -0.781 0.000 1.089 72 Y CA -0.786 56.941 58.100 -0.621 0.000 1.025 72 Y CB 1.790 40.114 38.460 -0.226 0.000 1.318 72 Y HN 0.660 nan 8.280 nan 0.000 0.452 73 S N 2.878 117.870 115.700 -1.180 0.000 2.540 73 S HA 0.829 5.292 4.470 -0.010 0.000 0.275 73 S C -1.517 172.686 174.600 -0.662 0.000 1.123 73 S CA -0.371 57.408 58.200 -0.700 0.000 0.907 73 S CB 1.482 64.373 63.200 -0.514 0.000 1.081 73 S HN 0.624 nan 8.310 nan 0.000 0.476 74 S N 1.372 116.900 115.700 -0.287 0.000 2.677 74 S HA 0.450 4.914 4.470 -0.010 0.000 0.304 74 S C 1.343 175.937 174.600 -0.010 0.000 1.108 74 S CA -0.944 57.185 58.200 -0.118 0.000 0.944 74 S CB 1.399 64.618 63.200 0.031 0.000 1.127 74 S HN 0.815 nan 8.310 nan 0.000 0.511 75 R N 0.972 121.486 120.500 0.024 0.000 2.103 75 R HA -0.091 4.243 4.340 -0.010 0.000 0.242 75 R C -0.482 175.853 176.300 0.058 0.000 1.142 75 R CA 1.799 57.926 56.100 0.046 0.000 0.960 75 R CB -0.451 29.876 30.300 0.046 0.000 0.858 75 R HN 0.393 nan 8.270 nan 0.000 0.439 76 D N -0.086 120.348 120.400 0.057 0.000 2.538 76 D HA 0.113 4.747 4.640 -0.010 0.000 0.231 76 D C -0.842 175.499 176.300 0.068 0.000 1.229 76 D CA 0.005 54.041 54.000 0.059 0.000 0.828 76 D CB 0.352 41.181 40.800 0.048 0.000 1.035 76 D HN 0.186 nan 8.370 nan 0.000 0.495 77 N N 0.789 119.533 118.700 0.074 0.000 2.710 77 N HA 0.022 4.756 4.740 -0.010 0.000 0.244 77 N C -1.585 173.967 175.510 0.070 0.000 1.321 77 N CA -0.525 52.567 53.050 0.070 0.000 0.758 77 N CB 0.280 38.798 38.487 0.050 0.000 1.284 77 N HN -0.103 nan 8.380 nan 0.000 0.530 78 Y N 2.706 123.011 120.300 0.009 0.000 2.377 78 Y HA 0.491 5.036 4.550 -0.008 0.000 0.330 78 Y C -0.749 175.169 175.900 0.029 0.000 1.108 78 Y CA 0.046 58.155 58.100 0.016 0.000 1.308 78 Y CB 0.667 39.148 38.460 0.035 0.000 1.216 78 Y HN 0.144 nan 8.280 nan 0.000 0.518 79 V N 6.148 125.623 119.914 -0.732 0.000 2.531 79 V HA 0.235 4.349 4.120 -0.010 0.000 0.301 79 V C -0.243 175.494 176.094 -0.595 0.000 1.034 79 V CA -1.075 60.947 62.300 -0.463 0.000 0.865 79 V CB 1.670 33.338 31.823 -0.257 0.000 0.995 79 V HN 0.848 nan 8.190 nan 0.000 0.424 80 S N 6.200 121.726 115.700 -0.291 0.000 2.549 80 S HA 0.221 4.685 4.470 -0.010 0.000 0.283 80 S C -0.788 173.792 174.600 -0.034 0.000 1.320 80 S CA -0.740 57.402 58.200 -0.097 0.000 1.058 80 S CB 0.979 64.228 63.200 0.082 0.000 0.882 80 S HN 0.719 nan 8.310 nan 0.000 0.498 81 P HA 0.168 nan 4.420 nan 0.000 0.229 81 P C 0.944 178.030 177.300 -0.356 0.000 1.160 81 P CA 0.994 63.681 63.100 -0.687 0.000 0.777 81 P CB -0.706 30.469 31.700 -0.875 0.000 0.814 82 G N 1.446 110.177 108.800 -0.115 0.000 2.741 82 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.222 82 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.222 82 G C -2.002 172.900 174.900 0.004 0.000 1.364 82 G CA 0.022 45.104 45.100 -0.031 0.000 0.866 82 G HN 0.123 nan 8.290 nan 0.000 0.555 83 P HA 0.212 nan 4.420 nan 0.000 0.252 83 P C -0.280 177.066 177.300 0.077 0.000 1.218 83 P CA 0.630 63.812 63.100 0.137 0.000 0.807 83 P CB 0.341 32.118 31.700 0.129 0.000 1.072 84 D N 1.094 121.490 120.400 -0.006 0.000 2.163 84 D HA 0.353 4.987 4.640 -0.010 0.000 0.248 84 D C 0.519 176.715 176.300 -0.174 0.000 1.035 84 D CA -0.096 53.864 54.000 -0.066 0.000 0.872 84 D CB 1.662 42.423 40.800 -0.066 0.000 1.183 84 D HN -0.070 nan 8.370 nan 0.000 0.445 85 R N 0.206 120.614 120.500 -0.152 0.000 2.774 85 R HA 0.550 4.883 4.340 -0.010 0.000 0.272 85 R C -0.767 175.448 176.300 -0.142 0.000 1.000 85 R CA -0.995 54.999 56.100 -0.176 0.000 0.906 85 R CB 1.772 31.972 30.300 -0.167 0.000 1.227 85 R HN 0.346 nan 8.270 nan 0.000 0.468 86 V N -1.016 118.860 119.914 -0.063 0.000 2.581 86 V HA 0.688 4.802 4.120 -0.010 0.000 0.303 86 V C 0.103 176.199 176.094 0.002 0.000 1.041 86 V CA -0.847 61.471 62.300 0.029 0.000 0.907 86 V CB 1.714 33.621 31.823 0.141 0.000 0.994 86 V HN 0.604 nan 8.190 nan 0.000 0.442 87 I N 5.494 125.988 120.570 -0.126 0.000 2.404 87 I HA 0.647 4.811 4.170 -0.010 0.000 0.293 87 I C -0.668 175.382 176.117 -0.112 0.000 0.992 87 I CA -0.628 60.513 61.300 -0.266 0.000 1.149 87 I CB 1.702 39.322 38.000 -0.633 0.000 1.315 87 I HN 0.931 nan 8.210 nan 0.000 0.446 88 Y N 2.720 122.982 120.300 -0.063 0.000 2.609 88 Y HA 0.510 5.057 4.550 -0.006 0.000 0.342 88 Y C -0.602 175.364 175.900 0.110 0.000 1.058 88 Y CA -1.411 56.692 58.100 0.004 0.000 1.055 88 Y CB 0.876 39.361 38.460 0.040 0.000 1.292 88 Y HN 0.457 nan 8.280 nan 0.000 0.476 89 Q N 1.550 121.490 119.800 0.233 0.000 2.307 89 Q HA 0.185 4.518 4.340 -0.010 0.000 0.261 89 Q C 0.355 176.434 176.000 0.131 0.000 1.051 89 Q CA 0.302 56.207 55.803 0.169 0.000 0.911 89 Q CB 1.122 29.957 28.738 0.163 0.000 1.227 89 Q HN 1.042 nan 8.270 nan 0.000 0.418 90 T N 3.296 117.830 114.554 -0.034 0.000 2.620 90 T HA -0.205 4.139 4.350 -0.010 0.000 0.267 90 T C 1.084 175.841 174.700 0.095 0.000 1.044 90 T CA 1.812 63.920 62.100 0.012 0.000 1.161 90 T CB -0.087 68.729 68.868 -0.087 0.000 0.862 90 T HN 0.600 nan 8.240 nan 0.000 0.438 91 N N 0.565 119.279 118.700 0.024 0.000 2.457 91 N HA -0.015 4.719 4.740 -0.010 0.000 0.180 91 N C 1.962 177.496 175.510 0.041 0.000 1.050 91 N CA 1.474 54.536 53.050 0.020 0.000 0.906 91 N CB -0.129 38.345 38.487 -0.022 0.000 0.968 91 N HN 0.724 nan 8.380 nan 0.000 0.445 92 T N -5.391 109.204 114.554 0.069 0.000 2.954 92 T HA 0.324 4.668 4.350 -0.010 0.000 0.252 92 T C 1.335 176.081 174.700 0.077 0.000 0.983 92 T CA 0.606 62.743 62.100 0.062 0.000 0.941 92 T CB 0.688 69.590 68.868 0.057 0.000 1.141 92 T HN 0.134 nan 8.240 nan 0.000 0.500 93 G N 1.531 110.416 108.800 0.143 0.000 2.159 93 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.256 93 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.256 93 G C -0.132 174.852 174.900 0.141 0.000 0.977 93 G CA 0.251 45.417 45.100 0.110 0.000 0.652 93 G HN 0.857 nan 8.290 nan 0.000 0.531 94 E N 0.021 120.317 120.200 0.161 0.000 2.415 94 E HA 0.432 4.776 4.350 -0.010 0.000 0.263 94 E C 0.453 177.179 176.600 0.210 0.000 0.995 94 E CA -0.779 55.715 56.400 0.157 0.000 0.915 94 E CB -0.038 29.735 29.700 0.122 0.000 0.951 94 E HN 0.411 nan 8.360 nan 0.000 0.449 95 F N 4.691 124.681 119.950 0.067 0.000 2.529 95 F HA 0.105 4.627 4.527 -0.008 0.000 0.365 95 F C 0.282 176.101 175.800 0.032 0.000 1.102 95 F CA -0.334 57.697 58.000 0.052 0.000 1.271 95 F CB 0.411 39.416 39.000 0.010 0.000 1.120 95 F HN 0.566 nan 8.300 nan 0.000 0.579 96 c N 3.940 122.018 118.600 -0.871 0.000 2.426 96 c HA 0.819 5.383 4.570 -0.010 0.000 0.436 96 c C 0.570 174.007 174.090 -1.087 0.000 1.380 96 c CA 0.358 56.218 56.329 -0.781 0.000 2.446 96 c CB -0.555 41.662 42.510 -0.488 0.000 2.794 96 c HN 1.043 nan 8.230 nan 0.000 0.559 97 A N 0.168 122.271 122.820 -1.195 0.000 2.544 97 A HA 0.596 4.910 4.320 -0.010 0.000 0.291 97 A C -0.929 176.489 177.584 -0.277 0.000 1.055 97 A CA 0.149 51.770 52.037 -0.693 0.000 0.651 97 A CB -0.030 18.676 19.000 -0.490 0.000 1.296 97 A HN 0.400 nan 8.150 nan 0.000 0.431 98 T N -0.849 113.687 114.554 -0.031 0.000 2.807 98 T HA 0.769 5.113 4.350 -0.010 0.000 0.279 98 T C -0.076 174.579 174.700 -0.074 0.000 0.993 98 T CA -0.072 62.035 62.100 0.012 0.000 0.970 98 T CB 0.727 69.659 68.868 0.107 0.000 0.950 98 T HN 2.136 nan 8.240 nan 0.000 0.441 99 V N -0.604 119.237 119.914 -0.121 0.000 3.102 99 V HA 1.006 5.120 4.120 -0.010 0.000 0.312 99 V C -0.431 175.671 176.094 0.014 0.000 1.135 99 V CA -0.694 61.550 62.300 -0.092 0.000 1.022 99 V CB 1.684 33.352 31.823 -0.257 0.000 1.056 99 V HN 1.178 nan 8.190 nan 0.000 0.436 100 T N -1.002 113.627 114.554 0.125 0.000 2.889 100 T HA 0.473 4.817 4.350 -0.010 0.000 0.315 100 T C -0.061 174.668 174.700 0.048 0.000 1.291 100 T CA -0.353 61.811 62.100 0.107 0.000 1.028 100 T CB 1.673 70.591 68.868 0.084 0.000 1.235 100 T HN 0.885 nan 8.240 nan 0.000 0.491 101 H N 1.455 120.532 119.070 0.012 0.000 2.512 101 H HA 0.164 4.714 4.556 -0.010 0.000 0.279 101 H C 0.733 176.023 175.328 -0.062 0.000 0.999 101 H CA 0.650 56.590 56.048 -0.181 0.000 1.283 101 H CB 0.119 29.738 29.762 -0.240 0.000 1.421 101 H HN 0.473 nan 8.280 nan 0.000 0.554 102 T N 0.314 114.930 114.554 0.103 0.000 2.817 102 T HA 0.273 4.617 4.350 -0.010 0.000 0.295 102 T C 1.211 175.947 174.700 0.060 0.000 0.958 102 T CA 0.811 62.958 62.100 0.077 0.000 1.157 102 T CB 0.607 69.521 68.868 0.075 0.000 0.898 102 T HN 0.605 nan 8.240 nan 0.000 0.536 103 G N 2.006 110.835 108.800 0.049 0.000 2.176 103 G HA2 -0.073 3.881 3.960 -0.010 0.000 0.253 103 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.253 103 G C 0.277 175.200 174.900 0.038 0.000 0.979 103 G CA -0.098 45.027 45.100 0.040 0.000 0.641 103 G HN 1.129 nan 8.290 nan 0.000 0.530 104 A N -0.171 122.671 122.820 0.037 0.000 2.287 104 A HA 0.888 5.202 4.320 -0.010 0.000 0.273 104 A C 1.665 179.263 177.584 0.022 0.000 1.091 104 A CA 0.749 52.803 52.037 0.029 0.000 0.817 104 A CB 0.674 19.683 19.000 0.015 0.000 1.069 104 A HN 1.632 nan 8.150 nan 0.000 0.492 105 A N 0.120 122.952 122.820 0.020 0.000 2.067 105 A HA 0.349 4.663 4.320 -0.010 0.000 0.217 105 A C 1.200 178.797 177.584 0.023 0.000 1.156 105 A CA 1.458 53.508 52.037 0.021 0.000 0.683 105 A CB -0.596 18.417 19.000 0.021 0.000 0.808 105 A HN 1.663 nan 8.150 nan 0.000 0.455 106 S N -2.575 113.129 115.700 0.006 0.000 2.627 106 S HA 0.458 4.921 4.470 -0.010 0.000 0.283 106 S C 0.550 175.130 174.600 -0.034 0.000 1.127 106 S CA -0.063 58.152 58.200 0.025 0.000 0.863 106 S CB 0.492 63.696 63.200 0.007 0.000 1.121 106 S HN 0.730 nan 8.310 nan 0.000 0.479 107 Y N 0.997 121.246 120.300 -0.086 0.000 2.333 107 Y HA 0.017 4.561 4.550 -0.010 0.000 0.290 107 Y C 1.217 176.935 175.900 -0.303 0.000 1.144 107 Y CA 1.715 59.715 58.100 -0.168 0.000 1.228 107 Y CB -0.869 37.504 38.460 -0.146 0.000 0.985 107 Y HN 0.685 nan 8.280 nan 0.000 0.542 108 D N 0.115 119.649 120.400 -1.443 0.000 2.349 108 D HA 0.198 4.832 4.640 -0.010 0.000 0.214 108 D C 1.052 177.081 176.300 -0.451 0.000 1.063 108 D CA 0.382 53.747 54.000 -1.058 0.000 0.847 108 D CB -0.431 39.691 40.800 -1.131 0.000 0.933 108 D HN 0.381 nan 8.370 nan 0.000 0.513 109 G N -0.509 108.104 108.800 -0.312 0.000 2.507 109 G HA2 0.471 4.425 3.960 -0.010 0.000 0.271 109 G HA3 0.471 4.425 3.960 -0.010 0.000 0.271 109 G C -1.074 173.689 174.900 -0.227 0.000 1.189 109 G CA -0.507 44.509 45.100 -0.140 0.000 0.859 109 G HN 0.048 nan 8.290 nan 0.000 0.542 110 F N -1.209 118.755 119.950 0.024 0.000 2.577 110 F HA 0.658 5.179 4.527 -0.010 0.000 0.318 110 F C 0.496 176.279 175.800 -0.028 0.000 1.065 110 F CA -0.605 57.362 58.000 -0.055 0.000 0.929 110 F CB 2.958 41.901 39.000 -0.096 0.000 1.237 110 F HN 0.540 nan 8.300 nan 0.000 0.468 111 T N 0.982 115.649 114.554 0.189 0.000 2.906 111 T HA 0.337 4.681 4.350 -0.010 0.000 0.295 111 T C -1.293 173.447 174.700 0.067 0.000 1.075 111 T CA -0.530 61.629 62.100 0.098 0.000 1.005 111 T CB 1.682 70.590 68.868 0.066 0.000 1.136 111 T HN 0.671 nan 8.240 nan 0.000 0.498 112 Q N 1.521 121.337 119.800 0.025 0.000 2.293 112 Q HA 0.466 4.800 4.340 -0.010 0.000 0.251 112 Q C -0.519 175.492 176.000 0.018 0.000 0.930 112 Q CA -0.617 55.182 55.803 -0.006 0.000 0.893 112 Q CB 0.528 29.247 28.738 -0.031 0.000 1.215 112 Q HN 0.797 nan 8.270 nan 0.000 0.425 113 c N 2.292 120.905 118.600 0.022 0.000 2.649 113 c HA 0.398 4.962 4.570 -0.010 0.000 0.377 113 c C 0.742 174.860 174.090 0.046 0.000 1.321 113 c CA -0.559 55.800 56.329 0.049 0.000 2.368 113 c CB 0.278 42.831 42.510 0.072 0.000 2.597 113 c HN 0.961 nan 8.230 nan 0.000 0.678 114 S N 0.000 115.730 115.700 0.051 0.000 2.498 114 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 114 S CA 0.000 58.226 58.200 0.043 0.000 1.107 114 S CB 0.000 63.220 63.200 0.034 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517