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 3ago_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 0.000 174.211 174.090 0.202 0.000 1.270 1 c CA 0.000 56.423 56.329 0.156 0.000 1.963 1 c CB 0.000 42.587 42.510 0.128 0.000 2.134 2 D N 1.177 121.637 120.400 0.099 0.000 2.488 2 D HA 0.339 4.960 4.640 -0.032 0.000 0.238 2 D C 0.314 176.558 176.300 -0.094 0.000 1.138 2 D CA 0.580 54.588 54.000 0.013 0.000 0.873 2 D CB 0.464 41.258 40.800 -0.010 0.000 1.183 2 D HN 0.586 nan 8.370 nan 0.000 0.458 3 I N 4.445 124.859 120.570 -0.261 0.000 2.598 3 I HA 0.038 4.189 4.170 -0.032 0.000 0.284 3 I C -1.557 174.343 176.117 -0.362 0.000 1.140 3 I CA -1.327 59.612 61.300 -0.602 0.000 1.420 3 I CB 0.319 38.020 38.000 -0.498 0.000 1.387 3 I HN 0.133 nan 8.210 nan 0.000 0.553 4 P HA 0.052 nan 4.420 nan 0.000 0.277 4 P C -0.016 177.206 177.300 -0.129 0.000 1.240 4 P CA -0.410 62.590 63.100 -0.166 0.000 0.798 4 P CB 0.990 32.630 31.700 -0.099 0.000 0.979 5 Q N 1.975 121.732 119.800 -0.072 0.000 2.152 5 Q HA -0.125 4.195 4.340 -0.032 0.000 0.206 5 Q C 0.432 176.415 176.000 -0.028 0.000 0.985 5 Q CA 1.750 57.525 55.803 -0.047 0.000 0.863 5 Q CB -0.226 28.495 28.738 -0.028 0.000 0.904 5 Q HN 0.648 nan 8.270 nan 0.000 0.422 6 S N -3.096 112.593 115.700 -0.018 0.000 2.638 6 S HA 0.692 5.143 4.470 -0.032 0.000 0.274 6 S C -0.810 173.804 174.600 0.023 0.000 1.157 6 S CA -0.322 57.886 58.200 0.013 0.000 0.826 6 S CB 1.874 65.084 63.200 0.017 0.000 1.139 6 S HN 0.078 nan 8.310 nan 0.000 0.474 7 T N 0.941 115.532 114.554 0.061 0.000 2.923 7 T HA 0.537 4.867 4.350 -0.032 0.000 0.311 7 T C -2.113 172.638 174.700 0.085 0.000 1.183 7 T CA -0.566 61.578 62.100 0.073 0.000 1.020 7 T CB 1.489 70.412 68.868 0.091 0.000 1.165 7 T HN 0.711 nan 8.240 nan 0.000 0.482 8 N N 3.135 121.871 118.700 0.060 0.000 2.511 8 N HA 0.344 5.065 4.740 -0.032 0.000 0.249 8 N C -1.107 174.440 175.510 0.062 0.000 0.971 8 N CA -0.372 52.705 53.050 0.045 0.000 0.938 8 N CB 0.342 38.843 38.487 0.023 0.000 1.131 8 N HN 0.563 nan 8.380 nan 0.000 0.505 9 c N 2.651 121.309 118.600 0.097 0.000 2.176 9 c HA 0.521 5.072 4.570 -0.032 0.000 0.329 9 c C 1.360 175.499 174.090 0.082 0.000 1.113 9 c CA -0.370 56.021 56.329 0.103 0.000 1.562 9 c CB -0.675 41.944 42.510 0.181 0.000 2.040 9 c HN 0.872 nan 8.230 nan 0.000 0.460 10 G N 2.644 111.479 108.800 0.059 0.000 2.321 10 G HA2 0.070 4.010 3.960 -0.032 0.000 0.287 10 G HA3 0.070 4.010 3.960 -0.032 0.000 0.287 10 G C 1.080 176.007 174.900 0.045 0.000 1.018 10 G CA 0.898 46.031 45.100 0.055 0.000 0.855 10 G HN 2.024 nan 8.290 nan 0.000 0.507 11 G N -1.395 107.423 108.800 0.030 0.000 2.254 11 G HA2 -0.271 3.670 3.960 -0.032 0.000 0.225 11 G HA3 -0.271 3.670 3.960 -0.032 0.000 0.225 11 G C 0.203 175.099 174.900 -0.007 0.000 1.003 11 G CA 0.325 45.434 45.100 0.015 0.000 0.622 11 G HN 1.006 nan 8.290 nan 0.000 0.507 12 N N 1.065 119.754 118.700 -0.018 0.000 2.408 12 N HA 0.472 5.193 4.740 -0.032 0.000 0.257 12 N C -0.062 175.287 175.510 -0.270 0.000 1.064 12 N CA 0.056 53.023 53.050 -0.138 0.000 0.952 12 N CB 1.856 40.244 38.487 -0.165 0.000 1.093 12 N HN 0.181 nan 8.380 nan 0.000 0.490 13 V N 4.120 123.893 119.914 -0.235 0.000 2.383 13 V HA 0.305 4.406 4.120 -0.032 0.000 0.275 13 V C -0.471 175.471 176.094 -0.253 0.000 1.036 13 V CA -0.409 61.794 62.300 -0.162 0.000 0.889 13 V CB -0.254 31.538 31.823 -0.052 0.000 0.985 13 V HN 0.452 nan 8.190 nan 0.000 0.459 14 Y N 2.035 122.379 120.300 0.073 0.000 2.549 14 Y HA 0.615 5.110 4.550 -0.091 0.000 0.339 14 Y C 0.719 176.639 175.900 0.035 0.000 1.053 14 Y CA -0.687 57.447 58.100 0.057 0.000 1.105 14 Y CB 2.038 40.455 38.460 -0.071 0.000 1.258 14 Y HN 0.672 nan 8.280 nan 0.000 0.478 15 S N 0.465 116.291 115.700 0.210 0.000 2.722 15 S HA 0.178 4.629 4.470 -0.032 0.000 0.292 15 S C 0.910 175.529 174.600 0.032 0.000 1.135 15 S CA -0.499 57.757 58.200 0.092 0.000 1.003 15 S CB 0.948 64.198 63.200 0.083 0.000 1.067 15 S HN 0.814 nan 8.310 nan 0.000 0.546 16 N N 1.188 119.874 118.700 -0.024 0.000 2.137 16 N HA -0.230 4.490 4.740 -0.032 0.000 0.190 16 N C 0.583 176.057 175.510 -0.061 0.000 1.017 16 N CA 1.951 54.951 53.050 -0.083 0.000 0.859 16 N CB -1.125 37.304 38.487 -0.097 0.000 1.002 16 N HN 0.662 nan 8.380 nan 0.000 0.428 17 D N 1.206 121.596 120.400 -0.016 0.000 2.097 17 D HA -0.123 4.497 4.640 -0.032 0.000 0.195 17 D C 1.365 177.671 176.300 0.010 0.000 0.989 17 D CA 1.074 55.073 54.000 -0.002 0.000 0.827 17 D CB -0.416 40.397 40.800 0.022 0.000 0.966 17 D HN 0.330 nan 8.370 nan 0.000 0.456 18 D N 0.403 120.831 120.400 0.046 0.000 2.123 18 D HA -0.106 4.515 4.640 -0.032 0.000 0.196 18 D C 2.358 178.635 176.300 -0.038 0.000 0.992 18 D CA 0.527 54.554 54.000 0.045 0.000 0.833 18 D CB -0.208 40.670 40.800 0.129 0.000 0.954 18 D HN 0.284 nan 8.370 nan 0.000 0.455 19 I N 0.859 121.390 120.570 -0.066 0.000 2.202 19 I HA -0.269 3.882 4.170 -0.032 0.000 0.242 19 I C 2.257 178.326 176.117 -0.080 0.000 1.091 19 I CA 0.968 62.210 61.300 -0.096 0.000 1.368 19 I CB -0.298 37.599 38.000 -0.173 0.000 1.058 19 I HN -0.054 nan 8.210 nan 0.000 0.410 20 N N 0.487 119.131 118.700 -0.094 0.000 2.104 20 N HA -0.188 4.533 4.740 -0.032 0.000 0.190 20 N C 1.733 177.198 175.510 -0.076 0.000 1.024 20 N CA 2.119 55.117 53.050 -0.087 0.000 0.853 20 N CB -0.098 38.341 38.487 -0.080 0.000 1.008 20 N HN 0.146 nan 8.380 nan 0.000 0.424 21 T N -0.322 114.206 114.554 -0.045 0.000 2.720 21 T HA -0.093 4.237 4.350 -0.032 0.000 0.268 21 T C 1.795 176.480 174.700 -0.024 0.000 1.037 21 T CA 1.302 63.389 62.100 -0.023 0.000 1.144 21 T CB -0.599 68.280 68.868 0.020 0.000 0.864 21 T HN 0.467 nan 8.240 nan 0.000 0.444 22 A N 1.120 123.937 122.820 -0.005 0.000 1.877 22 A HA -0.028 4.273 4.320 -0.032 0.000 0.216 22 A C 2.268 179.740 177.584 -0.187 0.000 1.186 22 A CA 1.288 53.362 52.037 0.061 0.000 0.620 22 A CB -0.730 18.332 19.000 0.103 0.000 0.822 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 I N -0.892 119.546 120.570 -0.220 0.000 2.252 23 I HA -0.262 3.889 4.170 -0.032 0.000 0.245 23 I C 2.750 178.583 176.117 -0.474 0.000 1.102 23 I CA 1.730 62.756 61.300 -0.457 0.000 1.385 23 I CB -0.345 37.448 38.000 -0.344 0.000 1.064 23 I HN 0.413 nan 8.210 nan 0.000 0.414 24 Q N 1.472 121.101 119.800 -0.285 0.000 2.096 24 Q HA -0.153 4.168 4.340 -0.032 0.000 0.204 24 Q C 2.117 177.963 176.000 -0.257 0.000 0.982 24 Q CA 2.236 57.904 55.803 -0.225 0.000 0.850 24 Q CB -0.686 27.972 28.738 -0.133 0.000 0.901 24 Q HN 0.474 nan 8.270 nan 0.000 0.422 25 G N -0.222 108.410 108.800 -0.280 0.000 2.402 25 G HA2 -0.184 3.757 3.960 -0.032 0.000 0.216 25 G HA3 -0.184 3.757 3.960 -0.032 0.000 0.216 25 G C 1.482 176.034 174.900 -0.580 0.000 1.162 25 G CA 0.915 45.849 45.100 -0.277 0.000 0.777 25 G HN 0.535 nan 8.290 nan 0.000 0.539 26 A N 0.728 122.864 122.820 -1.139 0.000 1.883 26 A HA 0.044 4.345 4.320 -0.032 0.000 0.217 26 A C 2.435 179.779 177.584 -0.400 0.000 1.186 26 A CA 1.385 52.795 52.037 -1.046 0.000 0.624 26 A CB -0.461 17.970 19.000 -0.948 0.000 0.822 26 A HN 0.353 nan 8.150 nan 0.000 0.444 27 L N -0.629 120.365 121.223 -0.382 0.000 2.093 27 L HA -0.149 4.172 4.340 -0.032 0.000 0.208 27 L C 1.646 178.447 176.870 -0.116 0.000 1.085 27 L CA 1.214 55.934 54.840 -0.199 0.000 0.755 27 L CB -0.608 41.328 42.059 -0.206 0.000 0.904 27 L HN 0.276 nan 8.230 nan 0.000 0.435 28 D N -0.371 119.951 120.400 -0.131 0.000 2.348 28 D HA -0.125 4.496 4.640 -0.032 0.000 0.216 28 D C 0.370 176.656 176.300 -0.025 0.000 0.970 28 D CA 0.746 54.705 54.000 -0.069 0.000 0.889 28 D CB -0.283 40.476 40.800 -0.068 0.000 0.912 28 D HN 0.199 nan 8.370 nan 0.000 0.524 29 D N -0.585 119.803 120.400 -0.020 0.000 2.828 29 D HA -0.168 4.453 4.640 -0.032 0.000 0.241 29 D C 0.905 177.272 176.300 0.112 0.000 1.142 29 D CA 0.571 54.614 54.000 0.071 0.000 0.755 29 D CB -0.952 39.893 40.800 0.074 0.000 1.014 29 D HN 0.156 nan 8.370 nan 0.000 0.420 30 V N -1.224 118.783 119.914 0.155 0.000 3.649 30 V HA 0.581 4.682 4.120 -0.032 0.000 0.275 30 V C 1.050 177.299 176.094 0.258 0.000 1.281 30 V CA 0.601 63.005 62.300 0.175 0.000 1.143 30 V CB 0.305 32.220 31.823 0.154 0.000 0.892 30 V HN 0.662 nan 8.190 nan 0.000 0.441 31 A N 1.737 124.771 122.820 0.358 0.000 2.444 31 A HA 0.633 4.933 4.320 -0.032 0.000 0.332 31 A C 0.335 178.071 177.584 0.254 0.000 1.430 31 A CA -0.453 51.797 52.037 0.355 0.000 0.975 31 A CB -0.290 19.078 19.000 0.614 0.000 1.147 31 A HN 0.440 nan 8.150 nan 0.000 0.524 32 N N 2.100 120.888 118.700 0.148 0.000 2.241 32 N HA 0.103 4.824 4.740 -0.032 0.000 0.238 32 N C 0.767 176.317 175.510 0.066 0.000 1.244 32 N CA 0.247 53.362 53.050 0.109 0.000 0.880 32 N CB 1.241 39.774 38.487 0.077 0.000 1.179 32 N HN 0.693 nan 8.380 nan 0.000 0.513 33 G N 0.415 109.233 108.800 0.031 0.000 2.683 33 G HA2 -0.004 3.937 3.960 -0.032 0.000 0.260 33 G HA3 -0.004 3.937 3.960 -0.032 0.000 0.260 33 G C 0.239 175.264 174.900 0.208 0.000 1.238 33 G CA -0.122 44.974 45.100 -0.007 0.000 0.934 33 G HN 0.088 nan 8.290 nan 0.000 0.534 34 D N -0.134 120.442 120.400 0.294 0.000 2.538 34 D HA 0.070 4.691 4.640 -0.032 0.000 0.234 34 D C 0.843 177.271 176.300 0.213 0.000 1.191 34 D CA 0.009 54.139 54.000 0.217 0.000 0.828 34 D CB 0.181 41.075 40.800 0.157 0.000 0.981 34 D HN 0.190 nan 8.370 nan 0.000 0.490 35 R N 1.829 122.486 120.500 0.262 0.000 2.640 35 R HA 0.013 4.334 4.340 -0.032 0.000 0.270 35 R C -1.018 175.339 176.300 0.095 0.000 1.024 35 R CA -0.786 55.385 56.100 0.118 0.000 1.085 35 R CB 0.832 31.199 30.300 0.112 0.000 0.963 35 R HN 0.024 nan 8.270 nan 0.000 0.426 36 P HA -0.075 nan 4.420 nan 0.000 0.221 36 P C -0.515 176.801 177.300 0.027 0.000 1.150 36 P CA 1.196 64.318 63.100 0.036 0.000 0.800 36 P CB 0.335 32.043 31.700 0.012 0.000 0.787 37 D N 0.496 120.899 120.400 0.005 0.000 2.514 37 D HA 0.194 4.814 4.640 -0.032 0.000 0.267 37 D C -0.209 176.141 176.300 0.083 0.000 1.165 37 D CA -0.378 53.610 54.000 -0.019 0.000 0.958 37 D CB -0.842 39.829 40.800 -0.215 0.000 0.992 37 D HN 0.121 nan 8.370 nan 0.000 0.506 38 N N 0.449 119.224 118.700 0.124 0.000 2.453 38 N HA 0.068 4.789 4.740 -0.032 0.000 0.253 38 N C -0.180 175.413 175.510 0.139 0.000 1.252 38 N CA -0.015 53.134 53.050 0.166 0.000 0.917 38 N CB 0.650 39.280 38.487 0.237 0.000 1.117 38 N HN 0.208 nan 8.380 nan 0.000 0.442 39 Y N 0.875 121.291 120.300 0.193 0.000 2.357 39 Y HA 0.166 4.732 4.550 0.027 0.000 0.340 39 Y C -1.521 174.619 175.900 0.400 0.000 1.260 39 Y CA -1.594 56.556 58.100 0.084 0.000 1.425 39 Y CB 0.012 38.277 38.460 -0.324 0.000 1.326 39 Y HN 0.424 nan 8.280 nan 0.000 0.580 40 P HA 0.064 nan 4.420 nan 0.000 0.272 40 P C -1.066 176.489 177.300 0.426 0.000 1.230 40 P CA 0.148 63.602 63.100 0.590 0.000 0.788 40 P CB 0.878 32.912 31.700 0.556 0.000 0.949 41 H N -0.648 118.589 119.070 0.278 0.000 2.616 41 H HA 0.292 4.837 4.556 -0.018 0.000 0.353 41 H C 0.093 175.472 175.328 0.086 0.000 1.170 41 H CA -0.939 55.191 56.048 0.136 0.000 1.212 41 H CB 1.283 31.125 29.762 0.133 0.000 1.653 41 H HN 0.369 nan 8.280 nan 0.000 0.537 42 Q N 1.191 121.069 119.800 0.130 0.000 2.364 42 Q HA 0.055 4.375 4.340 -0.032 0.000 0.267 42 Q C -1.202 174.708 176.000 -0.149 0.000 0.999 42 Q CA 0.268 56.006 55.803 -0.110 0.000 0.886 42 Q CB 0.417 28.996 28.738 -0.265 0.000 1.243 42 Q HN 0.422 nan 8.270 nan 0.000 0.415 43 Y N 2.270 122.369 120.300 -0.335 0.000 2.352 43 Y HA 0.458 4.988 4.550 -0.032 0.000 0.339 43 Y C -1.599 174.098 175.900 -0.339 0.000 0.992 43 Y CA -0.942 57.040 58.100 -0.196 0.000 1.100 43 Y CB 0.700 39.111 38.460 -0.081 0.000 1.192 43 Y HN 0.549 nan 8.280 nan 0.000 0.458 44 Y N 3.298 123.274 120.300 -0.540 0.000 2.468 44 Y HA 0.267 4.798 4.550 -0.030 0.000 0.342 44 Y C -0.178 175.334 175.900 -0.646 0.000 1.021 44 Y CA -1.415 56.487 58.100 -0.330 0.000 1.079 44 Y CB 1.183 39.560 38.460 -0.138 0.000 1.226 44 Y HN 0.643 nan 8.280 nan 0.000 0.460 45 D N 1.727 122.128 120.400 0.001 0.000 2.424 45 D HA 0.125 4.746 4.640 -0.032 0.000 0.244 45 D C -1.020 175.286 176.300 0.009 0.000 1.134 45 D CA 0.308 54.302 54.000 -0.010 0.000 0.881 45 D CB 0.533 41.435 40.800 0.171 0.000 1.191 45 D HN 0.555 nan 8.370 nan 0.000 0.445 46 E N 2.664 122.866 120.200 0.002 0.000 2.325 46 E HA 0.366 4.697 4.350 -0.032 0.000 0.248 46 E C 0.190 176.813 176.600 0.038 0.000 0.912 46 E CA -0.722 55.691 56.400 0.022 0.000 0.782 46 E CB 1.634 31.344 29.700 0.017 0.000 1.264 46 E HN 0.518 nan 8.360 nan 0.000 0.417 47 A N 2.359 125.200 122.820 0.035 0.000 1.948 47 A HA -0.235 4.066 4.320 -0.032 0.000 0.220 47 A C 2.157 179.760 177.584 0.032 0.000 1.177 47 A CA 2.241 54.299 52.037 0.034 0.000 0.636 47 A CB -0.510 18.509 19.000 0.031 0.000 0.815 47 A HN 0.590 nan 8.150 nan 0.000 0.449 48 S N -0.079 115.638 115.700 0.030 0.000 2.442 48 S HA -0.167 4.284 4.470 -0.032 0.000 0.236 48 S C 1.381 176.003 174.600 0.037 0.000 1.007 48 S CA 1.334 59.551 58.200 0.029 0.000 0.965 48 S CB -0.460 62.755 63.200 0.024 0.000 0.773 48 S HN 0.711 nan 8.310 nan 0.000 0.504 49 E N 0.748 120.978 120.200 0.050 0.000 2.427 49 E HA -0.020 4.310 4.350 -0.032 0.000 0.196 49 E C 0.030 176.663 176.600 0.055 0.000 1.028 49 E CA 0.372 56.813 56.400 0.067 0.000 0.864 49 E CB -0.226 29.541 29.700 0.110 0.000 0.813 49 E HN 0.533 nan 8.360 nan 0.000 0.514 50 D N 0.337 120.761 120.400 0.040 0.000 2.699 50 D HA -0.184 4.437 4.640 -0.032 0.000 0.239 50 D C -1.118 175.189 176.300 0.012 0.000 1.136 50 D CA 0.469 54.483 54.000 0.024 0.000 0.668 50 D CB -1.198 39.614 40.800 0.021 0.000 1.060 50 D HN 0.184 nan 8.370 nan 0.000 0.429 51 I N 0.593 121.171 120.570 0.013 0.000 2.354 51 I HA 0.258 4.409 4.170 -0.032 0.000 0.292 51 I C 0.570 176.647 176.117 -0.066 0.000 0.989 51 I CA -0.499 60.785 61.300 -0.025 0.000 1.188 51 I CB 1.822 39.824 38.000 0.003 0.000 1.342 51 I HN -0.095 nan 8.210 nan 0.000 0.457 52 T N 7.159 121.654 114.554 -0.099 0.000 2.767 52 T HA 0.549 4.880 4.350 -0.032 0.000 0.284 52 T C -0.021 174.556 174.700 -0.205 0.000 0.973 52 T CA -0.504 61.525 62.100 -0.119 0.000 0.996 52 T CB 0.894 69.717 68.868 -0.075 0.000 0.927 52 T HN 0.263 nan 8.240 nan 0.000 0.456 53 L N 2.145 123.209 121.223 -0.266 0.000 2.375 53 L HA 0.452 4.772 4.340 -0.032 0.000 0.268 53 L C 1.355 178.090 176.870 -0.225 0.000 1.058 53 L CA -0.960 53.661 54.840 -0.364 0.000 0.803 53 L CB 1.073 42.789 42.059 -0.571 0.000 1.212 53 L HN 0.903 nan 8.230 nan 0.000 0.451 54 c N -2.731 115.732 118.600 -0.228 0.000 3.000 54 c HA 0.217 4.767 4.570 -0.032 0.000 0.286 54 c C 1.660 175.716 174.090 -0.057 0.000 1.343 54 c CA -0.531 55.736 56.329 -0.104 0.000 1.742 54 c CB -1.739 40.741 42.510 -0.050 0.000 2.200 54 c HN 0.929 nan 8.230 nan 0.000 0.621 55 c N -0.315 118.242 118.600 -0.072 0.000 3.038 55 c HA 0.669 5.220 4.570 -0.032 0.000 0.279 55 c C 1.565 175.725 174.090 0.117 0.000 1.276 55 c CA 0.196 56.539 56.329 0.024 0.000 1.697 55 c CB -1.495 41.025 42.510 0.016 0.000 2.032 55 c HN 1.446 nan 8.230 nan 0.000 0.636 56 G N 1.796 110.677 108.800 0.134 0.000 2.542 56 G HA2 -0.035 3.906 3.960 -0.032 0.000 0.235 56 G HA3 -0.035 3.906 3.960 -0.032 0.000 0.235 56 G C -0.068 175.039 174.900 0.345 0.000 1.286 56 G CA 0.224 45.435 45.100 0.184 0.000 0.904 56 G HN 1.741 nan 8.290 nan 0.000 0.577 57 S N 0.415 116.233 115.700 0.196 0.000 2.585 57 S HA 0.584 5.035 4.470 -0.032 0.000 0.273 57 S C 1.254 175.738 174.600 -0.193 0.000 1.339 57 S CA 0.818 59.068 58.200 0.083 0.000 1.028 57 S CB 0.871 64.053 63.200 -0.030 0.000 0.906 57 S HN 2.292 nan 8.310 nan 0.000 0.528 58 G N 1.743 109.972 108.800 -0.952 0.000 2.631 58 G HA2 0.473 4.414 3.960 -0.032 0.000 0.271 58 G HA3 0.473 4.414 3.960 -0.032 0.000 0.271 58 G C -2.694 171.823 174.900 -0.640 0.000 1.302 58 G CA -1.349 42.822 45.100 -1.548 0.000 1.002 58 G HN 0.656 nan 8.290 nan 0.000 0.519 59 P HA 0.177 nan 4.420 nan 0.000 0.272 59 P C -0.663 176.334 177.300 -0.506 0.000 1.223 59 P CA 0.058 62.843 63.100 -0.525 0.000 0.784 59 P CB 0.627 32.184 31.700 -0.238 0.000 0.923 60 W N 0.415 121.643 121.300 -0.120 0.000 2.706 60 W HA 0.511 5.152 4.660 -0.032 0.000 0.346 60 W C -0.140 176.214 176.519 -0.274 0.000 1.071 60 W CA -0.352 56.885 57.345 -0.181 0.000 1.206 60 W CB 1.282 30.722 29.460 -0.033 0.000 1.413 60 W HN 0.184 nan 8.180 nan 0.000 0.542 61 S N 0.556 116.096 115.700 -0.266 0.000 2.634 61 S HA 0.628 5.079 4.470 -0.032 0.000 0.296 61 S C -0.867 173.512 174.600 -0.369 0.000 1.104 61 S CA -0.744 57.230 58.200 -0.377 0.000 0.920 61 S CB 2.746 65.547 63.200 -0.664 0.000 1.111 61 S HN 0.404 nan 8.310 nan 0.000 0.493 62 E N 0.260 120.435 120.200 -0.043 0.000 2.367 62 E HA 0.778 5.109 4.350 -0.032 0.000 0.273 62 E C -1.594 175.175 176.600 0.282 0.000 0.903 62 E CA -0.721 55.713 56.400 0.057 0.000 0.764 62 E CB 1.350 31.040 29.700 -0.017 0.000 1.252 62 E HN 0.371 nan 8.360 nan 0.000 0.446 63 F N 0.868 120.827 119.950 0.014 0.000 2.619 63 F HA 0.555 5.085 4.527 0.004 0.000 0.308 63 F C -2.685 172.929 175.800 -0.310 0.000 1.097 63 F CA -2.307 55.645 58.000 -0.079 0.000 0.953 63 F CB 2.364 41.413 39.000 0.081 0.000 1.287 63 F HN 0.345 nan 8.300 nan 0.000 0.446 64 P HA 0.111 nan 4.420 nan 0.000 0.265 64 P C -1.221 175.838 177.300 -0.401 0.000 1.193 64 P CA 0.065 62.664 63.100 -0.834 0.000 0.765 64 P CB 0.548 31.422 31.700 -1.376 0.000 0.823 65 L N 6.402 127.385 121.223 -0.401 0.000 2.262 65 L HA 0.494 4.815 4.340 -0.032 0.000 0.288 65 L C -0.557 175.952 176.870 -0.601 0.000 1.035 65 L CA -0.378 54.160 54.840 -0.504 0.000 0.820 65 L CB 0.432 42.081 42.059 -0.683 0.000 1.204 65 L HN 0.208 nan 8.230 nan 0.000 0.424 66 V N 1.902 121.594 119.914 -0.370 0.000 3.078 66 V HA 0.598 4.699 4.120 -0.032 0.000 0.311 66 V C -0.717 175.352 176.094 -0.042 0.000 1.138 66 V CA -1.014 61.190 62.300 -0.161 0.000 1.007 66 V CB 1.435 33.257 31.823 -0.001 0.000 1.045 66 V HN 0.515 nan 8.190 nan 0.000 0.432 67 Y N 1.830 122.287 120.300 0.262 0.000 2.379 67 Y HA 0.365 4.931 4.550 0.027 0.000 0.337 67 Y C 1.439 177.416 175.900 0.128 0.000 1.238 67 Y CA 0.464 58.682 58.100 0.197 0.000 1.405 67 Y CB 0.080 38.624 38.460 0.140 0.000 1.310 67 Y HN 0.906 nan 8.280 nan 0.000 0.569 68 N N -0.343 118.528 118.700 0.285 0.000 2.725 68 N HA -0.160 4.561 4.740 -0.032 0.000 0.251 68 N C 0.094 175.705 175.510 0.168 0.000 1.031 68 N CA 0.801 53.962 53.050 0.184 0.000 0.720 68 N CB -1.176 37.407 38.487 0.159 0.000 0.930 68 N HN 0.935 nan 8.380 nan 0.000 0.543 69 G N 0.334 109.229 108.800 0.159 0.000 2.535 69 G HA2 0.527 4.467 3.960 -0.032 0.000 0.282 69 G HA3 0.527 4.467 3.960 -0.032 0.000 0.282 69 G C -1.803 173.191 174.900 0.157 0.000 1.350 69 G CA -0.547 44.654 45.100 0.168 0.000 1.039 69 G HN 0.138 nan 8.290 nan 0.000 0.509 70 P HA 0.152 nan 4.420 nan 0.000 0.276 70 P C -0.857 176.651 177.300 0.346 0.000 1.244 70 P CA -0.531 62.736 63.100 0.279 0.000 0.801 70 P CB 0.646 32.515 31.700 0.281 0.000 1.006 71 Y N 2.887 123.301 120.300 0.190 0.000 2.811 71 Y HA 0.099 4.607 4.550 -0.070 0.000 0.334 71 Y C -0.325 175.702 175.900 0.212 0.000 1.247 71 Y CA 0.602 58.711 58.100 0.016 0.000 1.526 71 Y CB -0.108 38.157 38.460 -0.325 0.000 1.284 71 Y HN 0.432 nan 8.280 nan 0.000 0.586 72 Y N 1.741 121.625 120.300 -0.693 0.000 2.670 72 Y HA 0.762 5.305 4.550 -0.012 0.000 0.334 72 Y C -1.425 174.112 175.900 -0.606 0.000 1.185 72 Y CA -0.952 56.900 58.100 -0.413 0.000 1.053 72 Y CB 0.909 39.284 38.460 -0.142 0.000 1.298 72 Y HN 0.617 nan 8.280 nan 0.000 0.459 73 S N 0.533 116.149 115.700 -0.141 0.000 2.550 73 S HA 0.890 5.341 4.470 -0.032 0.000 0.270 73 S C -1.157 173.351 174.600 -0.155 0.000 1.145 73 S CA -0.112 57.905 58.200 -0.305 0.000 0.852 73 S CB 1.444 64.435 63.200 -0.349 0.000 1.119 73 S HN 1.661 nan 8.310 nan 0.000 0.465 74 S N 0.886 116.408 115.700 -0.297 0.000 2.720 74 S HA 0.689 5.140 4.470 -0.032 0.000 0.287 74 S C -0.566 173.884 174.600 -0.249 0.000 1.168 74 S CA -1.217 56.882 58.200 -0.169 0.000 0.832 74 S CB 1.107 64.272 63.200 -0.058 0.000 1.166 74 S HN 1.062 nan 8.310 nan 0.000 0.493 75 R N 0.762 121.203 120.500 -0.099 0.000 2.504 75 R HA 0.068 4.388 4.340 -0.032 0.000 0.291 75 R C -0.581 175.696 176.300 -0.038 0.000 0.974 75 R CA 1.217 57.294 56.100 -0.039 0.000 1.077 75 R CB -0.740 29.563 30.300 0.005 0.000 0.926 75 R HN 0.696 nan 8.270 nan 0.000 0.407 76 D N 1.123 121.547 120.400 0.039 0.000 3.012 76 D HA -0.239 4.382 4.640 -0.032 0.000 0.222 76 D C -1.127 175.203 176.300 0.049 0.000 1.167 76 D CA 1.409 55.465 54.000 0.093 0.000 0.854 76 D CB -0.912 39.924 40.800 0.060 0.000 1.107 76 D HN 0.647 nan 8.370 nan 0.000 0.421 77 N N -0.012 118.606 118.700 -0.137 0.000 2.599 77 N HA 0.277 4.998 4.740 -0.032 0.000 0.283 77 N C -2.124 173.131 175.510 -0.426 0.000 1.160 77 N CA -0.320 52.644 53.050 -0.145 0.000 0.869 77 N CB 0.682 39.116 38.487 -0.089 0.000 1.448 77 N HN -0.061 nan 8.380 nan 0.000 0.535 78 Y N 1.608 121.861 120.300 -0.078 0.000 2.373 78 Y HA 0.436 4.959 4.550 -0.045 0.000 0.336 78 Y C 0.250 176.003 175.900 -0.244 0.000 0.979 78 Y CA -0.914 57.094 58.100 -0.154 0.000 1.080 78 Y CB 1.658 40.102 38.460 -0.026 0.000 1.190 78 Y HN 0.110 nan 8.280 nan 0.000 0.446 79 V N 2.208 121.884 119.914 -0.398 0.000 2.872 79 V HA -0.002 4.099 4.120 -0.032 0.000 0.307 79 V C 0.599 176.716 176.094 0.038 0.000 1.072 79 V CA -0.168 61.940 62.300 -0.321 0.000 1.148 79 V CB 1.379 32.822 31.823 -0.632 0.000 0.954 79 V HN 0.841 nan 8.190 nan 0.000 0.490 80 S N 5.006 120.755 115.700 0.082 0.000 2.510 80 S HA 0.207 4.657 4.470 -0.032 0.000 0.279 80 S C -1.192 173.506 174.600 0.163 0.000 1.284 80 S CA -1.053 57.228 58.200 0.134 0.000 1.059 80 S CB 0.887 64.133 63.200 0.076 0.000 0.901 80 S HN 0.644 nan 8.310 nan 0.000 0.491 81 P HA 0.149 nan 4.420 nan 0.000 0.221 81 P C 1.063 178.247 177.300 -0.194 0.000 1.150 81 P CA 1.096 64.016 63.100 -0.299 0.000 0.800 81 P CB -0.548 30.863 31.700 -0.481 0.000 0.787 82 G N 0.435 109.206 108.800 -0.049 0.000 2.692 82 G HA2 -0.199 3.741 3.960 -0.032 0.000 0.248 82 G HA3 -0.199 3.741 3.960 -0.032 0.000 0.248 82 G C -1.774 173.137 174.900 0.020 0.000 1.340 82 G CA 0.169 45.268 45.100 -0.002 0.000 0.896 82 G HN 0.150 nan 8.290 nan 0.000 0.570 83 P HA 0.224 nan 4.420 nan 0.000 0.252 83 P C -0.248 177.116 177.300 0.108 0.000 1.218 83 P CA 0.601 63.801 63.100 0.166 0.000 0.807 83 P CB 0.393 32.186 31.700 0.154 0.000 1.072 84 D N 0.981 121.370 120.400 -0.019 0.000 2.181 84 D HA 0.364 4.984 4.640 -0.032 0.000 0.248 84 D C 0.442 176.586 176.300 -0.261 0.000 1.020 84 D CA -0.122 53.806 54.000 -0.120 0.000 0.891 84 D CB 1.738 42.482 40.800 -0.093 0.000 1.187 84 D HN -0.114 nan 8.370 nan 0.000 0.443 85 R N 0.305 120.616 120.500 -0.315 0.000 2.740 85 R HA 0.529 4.849 4.340 -0.032 0.000 0.273 85 R C -1.096 175.025 176.300 -0.297 0.000 0.998 85 R CA -0.989 54.906 56.100 -0.342 0.000 0.900 85 R CB 1.979 32.009 30.300 -0.450 0.000 1.223 85 R HN 0.266 nan 8.270 nan 0.000 0.466 86 V N 3.283 123.091 119.914 -0.176 0.000 2.532 86 V HA 0.460 4.560 4.120 -0.032 0.000 0.295 86 V C -0.585 175.441 176.094 -0.114 0.000 1.041 86 V CA -0.782 61.472 62.300 -0.077 0.000 0.926 86 V CB 1.469 33.340 31.823 0.080 0.000 0.992 86 V HN 0.440 nan 8.190 nan 0.000 0.457 87 I N 7.591 127.997 120.570 -0.273 0.000 2.412 87 I HA 0.537 4.688 4.170 -0.032 0.000 0.296 87 I C -0.380 175.607 176.117 -0.216 0.000 0.987 87 I CA -0.593 60.467 61.300 -0.399 0.000 1.180 87 I CB 1.101 38.607 38.000 -0.823 0.000 1.340 87 I HN 0.760 nan 8.210 nan 0.000 0.455 88 Y N 2.382 122.593 120.300 -0.149 0.000 2.615 88 Y HA 0.590 5.116 4.550 -0.040 0.000 0.341 88 Y C -0.369 175.584 175.900 0.088 0.000 1.089 88 Y CA -1.362 56.706 58.100 -0.054 0.000 1.049 88 Y CB 0.982 39.440 38.460 -0.003 0.000 1.296 88 Y HN 0.582 nan 8.280 nan 0.000 0.470 89 Q N 1.254 121.192 119.800 0.230 0.000 2.293 89 Q HA 0.208 4.529 4.340 -0.032 0.000 0.263 89 Q C 0.156 176.256 176.000 0.168 0.000 1.002 89 Q CA 0.292 56.219 55.803 0.207 0.000 0.910 89 Q CB 1.270 30.128 28.738 0.200 0.000 1.185 89 Q HN 1.018 nan 8.270 nan 0.000 0.401 90 T N 3.370 117.932 114.554 0.013 0.000 2.720 90 T HA -0.147 4.184 4.350 -0.032 0.000 0.268 90 T C 1.120 175.898 174.700 0.130 0.000 1.037 90 T CA 1.513 63.647 62.100 0.055 0.000 1.144 90 T CB -0.045 68.804 68.868 -0.031 0.000 0.864 90 T HN 0.586 nan 8.240 nan 0.000 0.444 91 N N 0.786 119.526 118.700 0.067 0.000 2.309 91 N HA -0.048 4.672 4.740 -0.032 0.000 0.182 91 N C 2.043 177.595 175.510 0.070 0.000 1.018 91 N CA 1.684 54.765 53.050 0.052 0.000 0.876 91 N CB -0.211 38.286 38.487 0.018 0.000 0.972 91 N HN 0.717 nan 8.380 nan 0.000 0.434 92 T N -5.987 108.628 114.554 0.101 0.000 2.980 92 T HA 0.350 4.681 4.350 -0.032 0.000 0.252 92 T C 1.373 176.126 174.700 0.087 0.000 0.962 92 T CA 0.707 62.856 62.100 0.082 0.000 0.932 92 T CB 0.720 69.634 68.868 0.076 0.000 1.188 92 T HN 0.160 nan 8.240 nan 0.000 0.500 93 G N 1.464 110.363 108.800 0.166 0.000 2.176 93 G HA2 -0.248 3.693 3.960 -0.032 0.000 0.253 93 G HA3 -0.248 3.693 3.960 -0.032 0.000 0.253 93 G C -0.091 174.892 174.900 0.138 0.000 0.979 93 G CA 0.282 45.441 45.100 0.098 0.000 0.641 93 G HN 0.874 nan 8.290 nan 0.000 0.530 94 E N 0.214 120.510 120.200 0.160 0.000 2.414 94 E HA 0.440 4.771 4.350 -0.032 0.000 0.263 94 E C 0.362 177.080 176.600 0.197 0.000 1.000 94 E CA -0.788 55.703 56.400 0.152 0.000 0.914 94 E CB -0.050 29.722 29.700 0.121 0.000 0.948 94 E HN 0.379 nan 8.360 nan 0.000 0.444 95 F N 4.533 124.509 119.950 0.043 0.000 2.572 95 F HA 0.081 4.583 4.527 -0.041 0.000 0.370 95 F C 0.395 176.189 175.800 -0.010 0.000 1.103 95 F CA -0.186 57.825 58.000 0.018 0.000 1.286 95 F CB 0.416 39.405 39.000 -0.019 0.000 1.105 95 F HN 0.561 nan 8.300 nan 0.000 0.583 96 c N 4.054 122.086 118.600 -0.947 0.000 2.478 96 c HA 0.805 5.355 4.570 -0.032 0.000 0.397 96 c C 0.572 173.963 174.090 -1.165 0.000 1.360 96 c CA 0.365 56.185 56.329 -0.849 0.000 2.191 96 c CB -0.610 41.522 42.510 -0.630 0.000 2.654 96 c HN 1.027 nan 8.230 nan 0.000 0.548 97 A N 0.097 122.064 122.820 -1.422 0.000 2.549 97 A HA 0.581 4.882 4.320 -0.032 0.000 0.291 97 A C -0.813 176.500 177.584 -0.452 0.000 1.034 97 A CA 0.138 51.686 52.037 -0.815 0.000 0.655 97 A CB -0.107 18.548 19.000 -0.575 0.000 1.299 97 A HN 0.376 nan 8.150 nan 0.000 0.427 98 T N -0.918 113.557 114.554 -0.131 0.000 2.823 98 T HA 0.805 5.136 4.350 -0.032 0.000 0.279 98 T C 0.019 174.584 174.700 -0.225 0.000 0.998 98 T CA -0.035 61.987 62.100 -0.129 0.000 0.994 98 T CB 0.882 69.755 68.868 0.009 0.000 0.960 98 T HN 2.181 nan 8.240 nan 0.000 0.448 99 V N -0.983 118.729 119.914 -0.336 0.000 3.160 99 V HA 0.995 5.096 4.120 -0.032 0.000 0.310 99 V C -0.512 175.401 176.094 -0.302 0.000 1.181 99 V CA -0.726 61.354 62.300 -0.366 0.000 1.047 99 V CB 1.620 33.068 31.823 -0.625 0.000 1.068 99 V HN 1.203 nan 8.190 nan 0.000 0.441 100 T N -1.177 113.297 114.554 -0.134 0.000 2.894 100 T HA 0.476 4.807 4.350 -0.032 0.000 0.309 100 T C 0.043 174.851 174.700 0.180 0.000 1.208 100 T CA -0.354 61.751 62.100 0.008 0.000 1.016 100 T CB 1.605 70.500 68.868 0.044 0.000 1.192 100 T HN 0.880 nan 8.240 nan 0.000 0.491 101 H N 1.692 120.926 119.070 0.274 0.000 2.502 101 H HA 0.122 4.648 4.556 -0.050 0.000 0.283 101 H C 0.806 176.181 175.328 0.080 0.000 1.015 101 H CA 0.722 56.855 56.048 0.142 0.000 1.298 101 H CB 0.022 29.812 29.762 0.046 0.000 1.411 101 H HN 0.481 nan 8.280 nan 0.000 0.556 102 T N 0.283 114.950 114.554 0.189 0.000 2.853 102 T HA 0.251 4.582 4.350 -0.032 0.000 0.298 102 T C 1.199 175.959 174.700 0.100 0.000 0.978 102 T CA 0.762 62.936 62.100 0.123 0.000 1.152 102 T CB 0.572 69.500 68.868 0.100 0.000 0.914 102 T HN 0.597 nan 8.240 nan 0.000 0.539 103 G N 2.181 111.031 108.800 0.083 0.000 2.155 103 G HA2 -0.103 3.838 3.960 -0.032 0.000 0.257 103 G HA3 -0.103 3.838 3.960 -0.032 0.000 0.257 103 G C 0.316 175.259 174.900 0.072 0.000 0.983 103 G CA -0.066 45.075 45.100 0.068 0.000 0.676 103 G HN 1.177 nan 8.290 nan 0.000 0.528 104 A N -0.279 122.594 122.820 0.089 0.000 2.366 104 A HA 0.807 5.108 4.320 -0.032 0.000 0.249 104 A C 1.777 179.401 177.584 0.066 0.000 1.084 104 A CA 0.870 52.959 52.037 0.087 0.000 0.794 104 A CB 0.393 19.458 19.000 0.108 0.000 1.034 104 A HN 1.714 nan 8.150 nan 0.000 0.491 105 A N 0.787 123.643 122.820 0.059 0.000 2.015 105 A HA 0.309 4.609 4.320 -0.032 0.000 0.219 105 A C 1.200 178.813 177.584 0.049 0.000 1.163 105 A CA 1.714 53.780 52.037 0.048 0.000 0.646 105 A CB -0.626 18.400 19.000 0.043 0.000 0.806 105 A HN 1.891 nan 8.150 nan 0.000 0.448 106 S N -3.501 112.229 115.700 0.050 0.000 2.625 106 S HA 0.479 4.930 4.470 -0.032 0.000 0.271 106 S C -0.728 173.912 174.600 0.066 0.000 1.161 106 S CA -0.787 57.450 58.200 0.063 0.000 0.820 106 S CB 0.383 63.614 63.200 0.052 0.000 1.137 106 S HN 0.502 nan 8.310 nan 0.000 0.470 107 Y N 1.927 122.217 120.300 -0.016 0.000 2.717 107 Y HA 0.186 4.719 4.550 -0.028 0.000 0.330 107 Y C 0.748 176.613 175.900 -0.059 0.000 1.217 107 Y CA 1.481 59.557 58.100 -0.039 0.000 1.506 107 Y CB -0.335 38.099 38.460 -0.042 0.000 1.268 107 Y HN 0.922 nan 8.280 nan 0.000 0.561 108 D N 1.739 121.606 120.400 -0.888 0.000 2.978 108 D HA -0.176 4.445 4.640 -0.032 0.000 0.205 108 D C 0.441 176.549 176.300 -0.321 0.000 1.093 108 D CA 1.414 54.965 54.000 -0.749 0.000 1.006 108 D CB -1.324 39.042 40.800 -0.723 0.000 1.116 108 D HN 0.856 nan 8.370 nan 0.000 0.419 109 G N -0.799 107.904 108.800 -0.161 0.000 2.606 109 G HA2 0.416 4.357 3.960 -0.032 0.000 0.252 109 G HA3 0.416 4.357 3.960 -0.032 0.000 0.252 109 G C -0.204 174.669 174.900 -0.044 0.000 1.206 109 G CA -0.366 44.682 45.100 -0.086 0.000 0.861 109 G HN 0.021 nan 8.290 nan 0.000 0.561 110 F N -1.035 118.944 119.950 0.048 0.000 2.470 110 F HA 0.662 5.160 4.527 -0.048 0.000 0.329 110 F C 0.767 176.565 175.800 -0.003 0.000 1.072 110 F CA -0.767 57.209 58.000 -0.039 0.000 0.989 110 F CB 2.538 41.507 39.000 -0.051 0.000 1.193 110 F HN 0.452 nan 8.300 nan 0.000 0.481 111 T N 1.065 115.738 114.554 0.199 0.000 2.906 111 T HA 0.312 4.643 4.350 -0.032 0.000 0.295 111 T C -1.121 173.595 174.700 0.027 0.000 1.075 111 T CA -0.578 61.580 62.100 0.097 0.000 1.005 111 T CB 1.482 70.397 68.868 0.079 0.000 1.136 111 T HN 0.637 nan 8.240 nan 0.000 0.498 112 Q N 1.789 121.587 119.800 -0.003 0.000 2.314 112 Q HA 0.403 4.724 4.340 -0.032 0.000 0.258 112 Q C -0.335 175.648 176.000 -0.028 0.000 0.954 112 Q CA -0.511 55.261 55.803 -0.050 0.000 0.890 112 Q CB 0.353 29.058 28.738 -0.055 0.000 1.210 112 Q HN 0.793 nan 8.270 nan 0.000 0.410 113 c N 2.210 120.786 118.600 -0.040 0.000 2.639 113 c HA 0.302 4.853 4.570 -0.032 0.000 0.360 113 c C 1.014 175.108 174.090 0.007 0.000 1.351 113 c CA -0.514 55.814 56.329 -0.002 0.000 2.408 113 c CB 0.315 42.831 42.510 0.011 0.000 2.517 113 c HN 1.030 nan 8.230 nan 0.000 0.696 114 S N 0.000 115.713 115.700 0.021 0.000 2.498 114 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 114 S CA 0.000 58.212 58.200 0.020 0.000 1.107 114 S CB 0.000 63.212 63.200 0.020 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517