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 1h4a_1_X DATA FIRST_RESID 1 DATA SEQUENCE GKITLYEDRG FQGRHYECSS DHPNLQPYLS RCNSARVDSG CWMLYEQPNY DATA SEQUENCE SGLQYFLHRG DYADHQQWMG LSDSVRSCRL IPHSGXSHRI RLYEREDYRG DATA SEQUENCE QMIEFTEDCS CLQDRFRFNE IHSLNVLEGS WVLYELSNYR GRQYLLMPGD DATA SEQUENCE YRRYQDWGAT NARVGSLRRV IDFS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 175.161 174.900 0.435 0.000 0.946 1 G CA 0.000 45.242 45.100 0.236 0.000 0.502 2 K N 0.262 120.966 120.400 0.508 0.000 2.550 2 K HA 0.664 4.985 4.320 0.002 0.000 0.252 2 K C -1.813 174.792 176.600 0.007 0.000 0.943 2 K CA -0.770 55.675 56.287 0.263 0.000 0.806 2 K CB 2.347 34.910 32.500 0.105 0.000 1.289 2 K HN 0.592 nan 8.250 nan 0.000 0.435 3 I N 2.094 122.414 120.570 -0.416 0.000 2.647 3 I HA 0.445 4.616 4.170 0.002 0.000 0.295 3 I C -1.355 174.497 176.117 -0.442 0.000 1.078 3 I CA -0.399 60.514 61.300 -0.644 0.000 1.048 3 I CB 2.566 39.688 38.000 -1.464 0.000 1.239 3 I HN 0.564 nan 8.210 nan 0.000 0.421 4 T N 7.487 121.865 114.554 -0.292 0.000 2.812 4 T HA 0.532 4.883 4.350 0.002 0.000 0.282 4 T C -0.552 173.996 174.700 -0.254 0.000 0.990 4 T CA -0.415 61.512 62.100 -0.289 0.000 0.960 4 T CB 1.110 69.823 68.868 -0.257 0.000 0.948 4 T HN 0.304 nan 8.240 nan 0.000 0.438 5 L N 3.630 124.684 121.223 -0.282 0.000 2.307 5 L HA 0.597 4.938 4.340 0.002 0.000 0.284 5 L C -1.044 175.734 176.870 -0.153 0.000 1.023 5 L CA -1.023 53.750 54.840 -0.113 0.000 0.810 5 L CB 0.905 42.926 42.059 -0.064 0.000 1.231 5 L HN 0.620 nan 8.230 nan 0.000 0.423 6 Y N 0.585 120.983 120.300 0.163 0.000 2.446 6 Y HA 0.234 4.785 4.550 0.002 0.000 0.345 6 Y C 1.017 177.002 175.900 0.141 0.000 0.984 6 Y CA -0.711 57.496 58.100 0.179 0.000 1.058 6 Y CB 1.865 40.428 38.460 0.171 0.000 1.220 6 Y HN 0.569 nan 8.280 nan 0.000 0.455 7 E N 0.671 121.030 120.200 0.266 0.000 2.152 7 E HA -0.088 4.263 4.350 0.002 0.000 0.192 7 E C -0.513 176.174 176.600 0.145 0.000 0.983 7 E CA 0.949 57.451 56.400 0.170 0.000 0.818 7 E CB 0.258 30.030 29.700 0.119 0.000 0.758 7 E HN 0.609 nan 8.360 nan 0.000 0.467 8 D N -0.026 120.463 120.400 0.147 0.000 2.326 8 D HA 0.134 4.775 4.640 0.002 0.000 0.248 8 D C 0.005 176.302 176.300 -0.005 0.000 1.001 8 D CA -0.529 53.508 54.000 0.062 0.000 0.961 8 D CB 1.010 41.836 40.800 0.043 0.000 1.183 8 D HN 0.032 nan 8.370 nan 0.000 0.502 9 R N -0.802 119.647 120.500 -0.085 0.000 2.774 9 R HA 0.423 4.764 4.340 0.002 0.000 0.269 9 R C 0.834 176.943 176.300 -0.319 0.000 1.068 9 R CA 0.065 56.040 56.100 -0.210 0.000 1.180 9 R CB -0.093 30.079 30.300 -0.213 0.000 1.077 9 R HN 0.506 nan 8.270 nan 0.000 0.513 10 G N 0.598 109.050 108.800 -0.580 0.000 2.198 10 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 10 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 10 G C -0.002 174.519 174.900 -0.632 0.000 1.025 10 G CA 0.113 44.813 45.100 -0.666 0.000 0.769 10 G HN 0.771 nan 8.290 nan 0.000 0.507 11 F N -2.595 117.113 119.950 -0.404 0.000 3.080 11 F HA -0.175 4.353 4.527 0.002 0.000 0.292 11 F C 0.731 176.129 175.800 -0.670 0.000 0.891 11 F CA 1.069 58.456 58.000 -1.022 0.000 1.086 11 F CB -2.118 36.358 39.000 -0.873 0.000 1.095 11 F HN 0.473 nan 8.300 nan 0.000 0.633 12 Q N 0.253 119.953 119.800 -0.166 0.000 2.359 12 Q HA 0.811 5.152 4.340 0.002 0.000 0.275 12 Q C 0.860 176.991 176.000 0.219 0.000 1.082 12 Q CA -0.037 55.797 55.803 0.051 0.000 0.849 12 Q CB 2.008 30.749 28.738 0.005 0.000 1.377 12 Q HN 0.661 nan 8.270 nan 0.000 0.452 13 G N 0.977 109.910 108.800 0.221 0.000 2.725 13 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 13 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 13 G C -0.524 174.555 174.900 0.297 0.000 1.357 13 G CA -0.189 45.039 45.100 0.212 0.000 0.866 13 G HN 0.666 nan 8.290 nan 0.000 0.548 14 R N 0.612 121.218 120.500 0.178 0.000 2.585 14 R HA 0.435 4.776 4.340 0.002 0.000 0.275 14 R C 0.809 177.195 176.300 0.142 0.000 1.018 14 R CA 1.100 57.257 56.100 0.094 0.000 1.072 14 R CB -0.147 30.173 30.300 0.033 0.000 0.953 14 R HN 1.061 nan 8.270 nan 0.000 0.419 15 H N 0.798 119.880 119.070 0.019 0.000 2.977 15 H HA 0.513 5.071 4.556 0.002 0.000 0.350 15 H C -1.882 173.436 175.328 -0.017 0.000 1.238 15 H CA -0.983 54.986 56.048 -0.131 0.000 1.124 15 H CB 1.067 30.535 29.762 -0.490 0.000 1.866 15 H HN 0.545 nan 8.280 nan 0.000 0.550 16 Y N -0.098 120.118 120.300 -0.140 0.000 2.442 16 Y HA 0.298 4.849 4.550 0.002 0.000 0.330 16 Y C -1.296 174.496 175.900 -0.180 0.000 1.100 16 Y CA -0.892 57.116 58.100 -0.154 0.000 1.034 16 Y CB 2.267 40.642 38.460 -0.143 0.000 1.285 16 Y HN 0.975 nan 8.280 nan 0.000 0.440 17 E N 4.793 124.634 120.200 -0.598 0.000 2.191 17 E HA 0.635 4.986 4.350 0.002 0.000 0.278 17 E C -1.435 174.778 176.600 -0.644 0.000 0.972 17 E CA -0.482 55.622 56.400 -0.493 0.000 0.804 17 E CB 0.929 30.444 29.700 -0.308 0.000 1.110 17 E HN 0.725 nan 8.360 nan 0.000 0.394 18 C N 2.317 121.360 119.300 -0.428 0.000 2.507 18 C HA 0.430 4.891 4.460 0.002 0.000 0.319 18 C C 0.661 175.662 174.990 0.018 0.000 1.208 18 C CA -0.499 58.384 59.018 -0.226 0.000 1.619 18 C CB 1.603 29.259 27.740 -0.139 0.000 2.230 18 C HN 0.778 nan 8.230 nan 0.000 0.492 19 S N 0.446 116.261 115.700 0.192 0.000 2.819 19 S HA 0.252 4.723 4.470 0.002 0.000 0.249 19 S C 0.192 174.970 174.600 0.297 0.000 1.030 19 S CA -0.101 58.288 58.200 0.315 0.000 1.052 19 S CB 0.117 63.402 63.200 0.142 0.000 1.017 19 S HN 0.960 nan 8.310 nan 0.000 0.576 20 S N 0.150 116.055 115.700 0.341 0.000 2.656 20 S HA 0.540 5.011 4.470 0.002 0.000 0.273 20 S C -1.905 172.881 174.600 0.310 0.000 1.168 20 S CA -0.998 57.325 58.200 0.205 0.000 0.817 20 S CB 0.673 63.953 63.200 0.134 0.000 1.146 20 S HN -0.031 nan 8.310 nan 0.000 0.475 21 D N 1.703 122.218 120.400 0.192 0.000 2.506 21 D HA 0.166 4.808 4.640 0.002 0.000 0.234 21 D C -0.399 176.130 176.300 0.382 0.000 1.143 21 D CA 0.998 55.163 54.000 0.275 0.000 0.871 21 D CB -0.023 40.856 40.800 0.131 0.000 1.190 21 D HN 0.544 nan 8.370 nan 0.000 0.459 22 H N 2.860 122.165 119.070 0.392 0.000 2.906 22 H HA 0.168 4.725 4.556 0.002 0.000 0.324 22 H C -2.094 173.365 175.328 0.217 0.000 0.973 22 H CA -1.757 54.465 56.048 0.292 0.000 1.321 22 H CB 2.437 32.361 29.762 0.270 0.000 1.535 22 H HN 0.142 nan 8.280 nan 0.000 0.518 23 P HA -0.005 nan 4.420 nan 0.000 0.236 23 P C -0.062 177.110 177.300 -0.213 0.000 1.177 23 P CA 0.461 63.328 63.100 -0.389 0.000 0.773 23 P CB 0.718 32.229 31.700 -0.315 0.000 0.878 24 N N -0.013 118.710 118.700 0.039 0.000 2.793 24 N HA 0.140 4.881 4.740 0.002 0.000 0.251 24 N C 0.189 175.922 175.510 0.372 0.000 1.308 24 N CA -0.222 52.903 53.050 0.124 0.000 0.781 24 N CB -0.027 38.473 38.487 0.021 0.000 1.439 24 N HN -0.255 nan 8.380 nan 0.000 0.562 25 L N 1.776 123.171 121.223 0.286 0.000 2.552 25 L HA 0.069 4.410 4.340 0.002 0.000 0.227 25 L C 1.958 178.833 176.870 0.007 0.000 1.146 25 L CA 0.512 55.443 54.840 0.153 0.000 0.858 25 L CB -0.009 42.094 42.059 0.073 0.000 0.969 25 L HN 0.561 nan 8.230 nan 0.000 0.451 26 Q N 0.364 120.153 119.800 -0.018 0.000 2.112 26 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 26 Q C -0.429 175.434 176.000 -0.229 0.000 0.987 26 Q CA 1.681 57.426 55.803 -0.095 0.000 0.858 26 Q CB -1.014 27.683 28.738 -0.068 0.000 0.905 26 Q HN 0.462 nan 8.270 nan 0.000 0.420 27 P HA -0.139 nan 4.420 nan 0.000 0.223 27 P C 0.135 176.968 177.300 -0.778 0.000 1.151 27 P CA 1.257 63.945 63.100 -0.688 0.000 0.787 27 P CB 0.038 31.101 31.700 -1.063 0.000 0.788 28 Y N -2.202 117.902 120.300 -0.328 0.000 2.442 28 Y HA 0.457 5.008 4.550 0.002 0.000 0.250 28 Y C 0.695 176.351 175.900 -0.406 0.000 1.113 28 Y CA -0.406 57.368 58.100 -0.544 0.000 1.273 28 Y CB 0.465 38.106 38.460 -1.365 0.000 1.138 28 Y HN -0.193 nan 8.280 nan 0.000 0.522 29 L N -0.151 120.972 121.223 -0.166 0.000 2.639 29 L HA 0.319 4.660 4.340 0.002 0.000 0.264 29 L C 0.624 177.466 176.870 -0.048 0.000 0.948 29 L CA -0.202 54.595 54.840 -0.072 0.000 0.912 29 L CB 1.311 43.344 42.059 -0.043 0.000 1.294 29 L HN -0.038 nan 8.230 nan 0.000 0.412 30 S N 3.394 119.081 115.700 -0.023 0.000 2.503 30 S HA 0.307 4.779 4.470 0.002 0.000 0.217 30 S C 0.535 175.142 174.600 0.012 0.000 0.999 30 S CA 0.338 58.528 58.200 -0.016 0.000 0.914 30 S CB -0.030 63.159 63.200 -0.018 0.000 0.782 30 S HN 0.742 nan 8.310 nan 0.000 0.520 31 R N -1.454 119.068 120.500 0.036 0.000 2.741 31 R HA 0.670 5.011 4.340 0.002 0.000 0.276 31 R C -2.154 174.205 176.300 0.098 0.000 1.028 31 R CA -0.931 55.205 56.100 0.059 0.000 0.865 31 R CB 0.780 31.114 30.300 0.056 0.000 1.268 31 R HN 0.125 nan 8.270 nan 0.000 0.475 32 C N 1.631 121.014 119.300 0.137 0.000 2.522 32 C HA 0.527 4.988 4.460 0.002 0.000 0.344 32 C C -0.495 174.680 174.990 0.309 0.000 1.104 32 C CA -0.500 58.650 59.018 0.220 0.000 1.317 32 C CB 0.698 28.567 27.740 0.216 0.000 1.896 32 C HN 0.918 nan 8.230 nan 0.000 0.443 33 N N 1.955 120.819 118.700 0.274 0.000 2.197 33 N HA 0.135 4.876 4.740 0.002 0.000 0.201 33 N C -0.029 175.555 175.510 0.123 0.000 1.148 33 N CA 0.430 53.596 53.050 0.195 0.000 0.883 33 N CB 0.955 39.493 38.487 0.086 0.000 1.012 33 N HN 0.871 nan 8.380 nan 0.000 0.507 34 S N -0.627 115.255 115.700 0.303 0.000 2.588 34 S HA 0.837 5.308 4.470 0.002 0.000 0.269 34 S C -1.511 173.430 174.600 0.569 0.000 1.157 34 S CA -0.829 57.553 58.200 0.303 0.000 0.824 34 S CB 2.602 65.658 63.200 -0.239 0.000 1.126 34 S HN 0.096 nan 8.310 nan 0.000 0.464 35 A N 0.804 124.011 122.820 0.645 0.000 2.547 35 A HA 0.843 5.164 4.320 0.002 0.000 0.297 35 A C -0.955 176.980 177.584 0.585 0.000 1.056 35 A CA -0.755 51.575 52.037 0.488 0.000 0.688 35 A CB 1.641 20.646 19.000 0.009 0.000 1.282 35 A HN 0.979 nan 8.150 nan 0.000 0.400 36 R N 1.937 122.670 120.500 0.388 0.000 2.360 36 R HA 0.614 4.955 4.340 0.002 0.000 0.318 36 R C -1.730 174.602 176.300 0.052 0.000 0.950 36 R CA -0.340 55.870 56.100 0.183 0.000 0.837 36 R CB 1.446 31.744 30.300 -0.004 0.000 1.165 36 R HN 0.491 nan 8.270 nan 0.000 0.458 37 V N 5.449 125.413 119.914 0.083 0.000 2.348 37 V HA 0.102 4.223 4.120 0.002 0.000 0.270 37 V C 0.294 176.431 176.094 0.072 0.000 1.037 37 V CA -0.317 62.002 62.300 0.033 0.000 0.872 37 V CB 1.327 33.216 31.823 0.110 0.000 1.002 37 V HN 0.875 nan 8.190 nan 0.000 0.464 38 D N 2.512 122.943 120.400 0.051 0.000 2.213 38 D HA 0.033 4.674 4.640 0.002 0.000 0.205 38 D C 0.901 177.261 176.300 0.101 0.000 0.961 38 D CA 1.131 55.164 54.000 0.055 0.000 0.853 38 D CB 0.669 41.486 40.800 0.028 0.000 0.967 38 D HN 0.703 nan 8.370 nan 0.000 0.496 39 S N -1.816 113.988 115.700 0.173 0.000 2.567 39 S HA 0.550 5.021 4.470 0.002 0.000 0.270 39 S C 0.039 174.815 174.600 0.293 0.000 1.152 39 S CA -0.247 58.065 58.200 0.187 0.000 0.835 39 S CB 2.120 65.400 63.200 0.132 0.000 1.115 39 S HN 0.391 nan 8.310 nan 0.000 0.459 40 G N -0.178 108.741 108.800 0.199 0.000 2.796 40 G HA2 0.005 3.966 3.960 0.002 0.000 0.571 40 G HA3 0.005 3.966 3.960 0.002 0.000 0.571 40 G C -0.343 174.645 174.900 0.148 0.000 1.370 40 G CA -0.445 44.727 45.100 0.121 0.000 0.856 40 G HN 1.700 nan 8.290 nan 0.000 0.538 41 C N -0.657 118.620 119.300 -0.038 0.000 2.507 41 C HA 0.874 5.335 4.460 0.002 0.000 0.319 41 C C -0.397 174.472 174.990 -0.202 0.000 1.208 41 C CA -0.431 58.619 59.018 0.054 0.000 1.619 41 C CB 0.934 28.828 27.740 0.256 0.000 2.230 41 C HN 0.653 nan 8.230 nan 0.000 0.492 42 W N 1.996 123.289 121.300 -0.012 0.000 2.936 42 W HA 0.696 5.357 4.660 0.003 0.000 0.338 42 W C -0.305 176.210 176.519 -0.006 0.000 1.121 42 W CA -0.691 56.646 57.345 -0.013 0.000 1.209 42 W CB 1.349 30.752 29.460 -0.097 0.000 1.420 42 W HN 0.306 nan 8.180 nan 0.000 0.516 43 M N 3.231 122.988 119.600 0.261 0.000 2.181 43 M HA 0.497 4.978 4.480 0.002 0.000 0.323 43 M C -1.265 175.057 176.300 0.037 0.000 1.004 43 M CA -0.296 55.051 55.300 0.079 0.000 0.941 43 M CB 0.710 33.316 32.600 0.010 0.000 1.579 43 M HN 0.262 nan 8.290 nan 0.000 0.427 44 L N 4.972 126.130 121.223 -0.109 0.000 2.334 44 L HA 0.485 4.826 4.340 0.002 0.000 0.277 44 L C -1.259 175.538 176.870 -0.122 0.000 1.075 44 L CA -0.706 54.116 54.840 -0.030 0.000 0.804 44 L CB 0.869 42.824 42.059 -0.174 0.000 1.174 44 L HN 0.598 nan 8.230 nan 0.000 0.438 45 Y N -0.030 120.383 120.300 0.187 0.000 2.462 45 Y HA 0.133 4.684 4.550 0.002 0.000 0.346 45 Y C 0.912 176.917 175.900 0.174 0.000 0.976 45 Y CA -0.667 57.541 58.100 0.179 0.000 1.044 45 Y CB 1.878 40.448 38.460 0.183 0.000 1.230 45 Y HN 0.608 nan 8.280 nan 0.000 0.455 46 E N 0.950 121.345 120.200 0.326 0.000 2.150 46 E HA -0.103 4.248 4.350 0.002 0.000 0.193 46 E C -0.223 176.484 176.600 0.177 0.000 0.985 46 E CA 0.967 57.514 56.400 0.246 0.000 0.814 46 E CB 0.418 30.258 29.700 0.233 0.000 0.752 46 E HN 0.555 nan 8.360 nan 0.000 0.466 47 Q N 0.342 120.248 119.800 0.177 0.000 2.359 47 Q HA 0.410 4.752 4.340 0.002 0.000 0.275 47 Q C -2.430 173.595 176.000 0.042 0.000 1.082 47 Q CA -2.541 53.319 55.803 0.094 0.000 0.849 47 Q CB 1.417 30.200 28.738 0.074 0.000 1.377 47 Q HN 0.051 nan 8.270 nan 0.000 0.452 48 P HA 0.035 nan 4.420 nan 0.000 0.271 48 P C -0.373 176.785 177.300 -0.237 0.000 1.233 48 P CA 0.027 63.060 63.100 -0.111 0.000 0.789 48 P CB 0.360 32.010 31.700 -0.084 0.000 0.951 49 N N -0.707 117.707 118.700 -0.478 0.000 2.735 49 N HA -0.226 4.515 4.740 0.002 0.000 0.248 49 N C -0.696 174.471 175.510 -0.573 0.000 1.083 49 N CA 0.805 53.481 53.050 -0.622 0.000 0.703 49 N CB -2.122 36.211 38.487 -0.256 0.000 1.005 49 N HN 0.533 nan 8.380 nan 0.000 0.550 50 Y N -2.819 117.264 120.300 -0.363 0.000 3.305 50 Y HA -0.275 4.277 4.550 0.002 0.000 0.209 50 Y C 0.850 176.391 175.900 -0.597 0.000 1.354 50 Y CA 0.665 58.161 58.100 -1.006 0.000 1.392 50 Y CB -2.541 35.411 38.460 -0.847 0.000 1.446 50 Y HN 0.444 nan 8.280 nan 0.000 0.553 51 S N -1.728 113.914 115.700 -0.097 0.000 2.704 51 S HA 0.956 5.427 4.470 0.002 0.000 0.296 51 S C 0.508 175.251 174.600 0.238 0.000 1.138 51 S CA -0.297 57.973 58.200 0.117 0.000 0.875 51 S CB 2.424 65.653 63.200 0.048 0.000 1.151 51 S HN 1.941 nan 8.310 nan 0.000 0.500 52 G N 0.036 108.956 108.800 0.200 0.000 2.693 52 G HA2 -0.132 3.829 3.960 0.002 0.000 0.226 52 G HA3 -0.132 3.829 3.960 0.002 0.000 0.226 52 G C -0.667 174.343 174.900 0.183 0.000 1.354 52 G CA -0.420 44.788 45.100 0.180 0.000 0.873 52 G HN 1.088 nan 8.290 nan 0.000 0.562 53 L N 0.826 122.116 121.223 0.112 0.000 2.485 53 L HA 0.265 4.606 4.340 0.002 0.000 0.275 53 L C 1.129 177.839 176.870 -0.268 0.000 1.207 53 L CA 0.379 55.182 54.840 -0.061 0.000 0.855 53 L CB 0.352 42.408 42.059 -0.005 0.000 1.114 53 L HN 0.615 nan 8.230 nan 0.000 0.485 54 Q N 2.778 122.226 119.800 -0.587 0.000 2.306 54 Q HA 0.562 4.903 4.340 0.002 0.000 0.265 54 Q C -1.745 173.638 176.000 -1.029 0.000 1.022 54 Q CA -0.751 54.625 55.803 -0.711 0.000 0.853 54 Q CB 2.406 30.851 28.738 -0.488 0.000 1.327 54 Q HN 0.351 nan 8.270 nan 0.000 0.449 55 Y N 0.598 120.788 120.300 -0.184 0.000 2.396 55 Y HA 0.339 4.890 4.550 0.002 0.000 0.332 55 Y C -1.057 174.802 175.900 -0.067 0.000 1.034 55 Y CA -0.990 57.079 58.100 -0.051 0.000 1.057 55 Y CB 1.249 39.717 38.460 0.014 0.000 1.220 55 Y HN 0.591 nan 8.280 nan 0.000 0.440 56 F N 4.754 124.711 119.950 0.012 0.000 2.420 56 F HA 0.710 5.238 4.527 0.002 0.000 0.352 56 F C -1.574 174.200 175.800 -0.044 0.000 1.108 56 F CA -1.024 56.970 58.000 -0.009 0.000 1.162 56 F CB 0.416 39.443 39.000 0.046 0.000 1.118 56 F HN 0.342 nan 8.300 nan 0.000 0.510 57 L N 6.934 127.745 121.223 -0.687 0.000 2.386 57 L HA 0.430 4.771 4.340 0.002 0.000 0.271 57 L C 0.005 176.430 176.870 -0.742 0.000 0.993 57 L CA -0.612 53.748 54.840 -0.800 0.000 0.819 57 L CB 1.851 43.459 42.059 -0.752 0.000 1.294 57 L HN 0.721 nan 8.230 nan 0.000 0.414 58 H N 0.580 119.422 119.070 -0.381 0.000 2.960 58 H HA 0.569 5.126 4.556 0.002 0.000 0.302 58 H C -0.385 174.994 175.328 0.085 0.000 1.515 58 H CA -1.260 54.687 56.048 -0.168 0.000 1.431 58 H CB 0.972 30.614 29.762 -0.199 0.000 1.890 58 H HN 0.419 nan 8.280 nan 0.000 0.762 59 R N 0.163 120.860 120.500 0.330 0.000 2.585 59 R HA 0.313 4.654 4.340 0.002 0.000 0.275 59 R C -0.123 176.321 176.300 0.241 0.000 1.018 59 R CA 1.524 57.764 56.100 0.232 0.000 1.072 59 R CB -0.116 30.266 30.300 0.137 0.000 0.953 59 R HN 0.959 nan 8.270 nan 0.000 0.419 60 G N 2.485 111.373 108.800 0.146 0.000 2.346 60 G HA2 -0.067 3.894 3.960 0.002 0.000 0.294 60 G HA3 -0.067 3.894 3.960 0.002 0.000 0.294 60 G C -1.917 172.988 174.900 0.007 0.000 1.294 60 G CA -0.837 44.271 45.100 0.013 0.000 0.962 60 G HN 0.547 nan 8.290 nan 0.000 0.508 61 D N 0.251 120.583 120.400 -0.114 0.000 2.381 61 D HA 0.571 5.212 4.640 0.002 0.000 0.235 61 D C -1.085 175.260 176.300 0.076 0.000 1.068 61 D CA 0.098 54.130 54.000 0.053 0.000 0.832 61 D CB 0.983 41.784 40.800 0.003 0.000 1.101 61 D HN 0.328 nan 8.370 nan 0.000 0.515 62 Y N 0.966 121.510 120.300 0.406 0.000 2.721 62 Y HA 0.422 4.973 4.550 0.002 0.000 0.328 62 Y C 1.087 177.068 175.900 0.136 0.000 1.003 62 Y CA -0.802 57.482 58.100 0.306 0.000 1.275 62 Y CB 1.483 40.226 38.460 0.470 0.000 1.097 62 Y HN 0.521 nan 8.280 nan 0.000 0.514 63 A N 1.039 123.851 122.820 -0.014 0.000 2.167 63 A HA 0.039 4.360 4.320 0.002 0.000 0.214 63 A C 0.385 177.733 177.584 -0.393 0.000 1.151 63 A CA 0.949 52.679 52.037 -0.511 0.000 0.735 63 A CB 0.013 18.789 19.000 -0.373 0.000 0.802 63 A HN 0.566 nan 8.150 nan 0.000 0.467 64 D N -2.674 117.555 120.400 -0.286 0.000 2.756 64 D HA 0.164 4.805 4.640 0.002 0.000 0.226 64 D C 0.371 176.259 176.300 -0.686 0.000 1.186 64 D CA -0.348 53.395 54.000 -0.429 0.000 0.845 64 D CB 0.738 41.290 40.800 -0.413 0.000 1.610 64 D HN 0.458 nan 8.370 nan 0.000 0.465 65 H N 0.479 119.029 119.070 -0.866 0.000 2.456 65 H HA -0.089 4.468 4.556 0.002 0.000 0.296 65 H C 0.680 175.173 175.328 -1.391 0.000 1.079 65 H CA 1.060 56.042 56.048 -1.776 0.000 1.322 65 H CB 0.380 29.527 29.762 -1.025 0.000 1.388 65 H HN 0.233 nan 8.280 nan 0.000 0.538 66 Q N 0.992 120.324 119.800 -0.781 0.000 2.291 66 Q HA -0.104 4.237 4.340 0.002 0.000 0.206 66 Q C 2.352 178.174 176.000 -0.296 0.000 0.976 66 Q CA 1.341 56.893 55.803 -0.418 0.000 0.875 66 Q CB -0.046 28.489 28.738 -0.338 0.000 0.927 66 Q HN 0.652 nan 8.270 nan 0.000 0.450 67 Q N -0.886 118.738 119.800 -0.293 0.000 2.224 67 Q HA -0.149 4.192 4.340 0.002 0.000 0.203 67 Q C 0.872 177.004 176.000 0.221 0.000 0.970 67 Q CA 1.298 57.099 55.803 -0.004 0.000 0.865 67 Q CB -0.088 28.714 28.738 0.107 0.000 0.922 67 Q HN 0.720 nan 8.270 nan 0.000 0.445 68 W N -1.525 119.849 121.300 0.124 0.000 3.325 68 W HA 0.452 5.113 4.660 0.002 0.000 0.370 68 W C 0.016 176.583 176.519 0.080 0.000 1.169 68 W CA -0.484 56.895 57.345 0.058 0.000 1.874 68 W CB -0.216 29.143 29.460 -0.169 0.000 1.076 68 W HN -0.040 nan 8.180 nan 0.000 0.684 69 M N 0.825 120.460 119.600 0.058 0.000 2.872 69 M HA -0.158 4.324 4.480 0.002 0.000 0.200 69 M C 1.010 177.293 176.300 -0.027 0.000 0.582 69 M CA 1.214 56.570 55.300 0.093 0.000 0.706 69 M CB -1.838 30.925 32.600 0.272 0.000 2.560 69 M HN 0.367 nan 8.290 nan 0.000 0.476 70 G N 0.638 109.152 108.800 -0.475 0.000 2.340 70 G HA2 0.329 4.290 3.960 0.002 0.000 0.245 70 G HA3 0.329 4.290 3.960 0.002 0.000 0.245 70 G C 0.677 175.410 174.900 -0.279 0.000 1.294 70 G CA -0.522 44.124 45.100 -0.757 0.000 0.896 70 G HN 0.463 nan 8.290 nan 0.000 0.522 71 L N 1.516 122.651 121.223 -0.147 0.000 2.509 71 L HA 0.178 4.519 4.340 0.002 0.000 0.222 71 L C 1.411 178.211 176.870 -0.117 0.000 1.123 71 L CA 0.621 55.450 54.840 -0.018 0.000 0.856 71 L CB -0.458 41.664 42.059 0.106 0.000 0.985 71 L HN 0.703 nan 8.230 nan 0.000 0.456 72 S N -2.304 113.180 115.700 -0.359 0.000 2.727 72 S HA 0.179 4.650 4.470 0.002 0.000 0.278 72 S C -0.597 173.514 174.600 -0.816 0.000 1.186 72 S CA -0.479 57.455 58.200 -0.443 0.000 0.836 72 S CB 1.276 64.389 63.200 -0.145 0.000 1.186 72 S HN 0.115 nan 8.310 nan 0.000 0.499 73 D N 0.204 120.335 120.400 -0.449 0.000 2.370 73 D HA 0.218 4.859 4.640 0.002 0.000 0.230 73 D C -0.275 176.006 176.300 -0.031 0.000 1.143 73 D CA -0.235 53.644 54.000 -0.202 0.000 0.834 73 D CB -0.351 40.463 40.800 0.023 0.000 0.944 73 D HN 0.283 nan 8.370 nan 0.000 0.504 74 S N -0.024 115.657 115.700 -0.031 0.000 2.416 74 S HA 0.412 4.883 4.470 0.002 0.000 0.287 74 S C -0.320 174.341 174.600 0.100 0.000 1.139 74 S CA -0.639 57.587 58.200 0.043 0.000 1.058 74 S CB 1.373 64.603 63.200 0.050 0.000 0.967 74 S HN 0.123 nan 8.310 nan 0.000 0.495 75 V N 5.402 125.380 119.914 0.106 0.000 2.447 75 V HA 0.415 4.536 4.120 0.002 0.000 0.292 75 V C 0.426 176.586 176.094 0.110 0.000 1.021 75 V CA -0.610 61.766 62.300 0.127 0.000 0.850 75 V CB 1.538 33.416 31.823 0.093 0.000 1.005 75 V HN 0.854 nan 8.190 nan 0.000 0.426 76 R N 2.014 122.595 120.500 0.135 0.000 2.487 76 R HA 0.340 4.681 4.340 0.002 0.000 0.272 76 R C 0.349 176.721 176.300 0.120 0.000 0.928 76 R CA 0.326 56.488 56.100 0.103 0.000 1.077 76 R CB 1.186 31.528 30.300 0.071 0.000 1.265 76 R HN 0.756 nan 8.270 nan 0.000 0.537 77 S N -0.448 115.365 115.700 0.189 0.000 2.615 77 S HA 0.621 5.092 4.470 0.002 0.000 0.269 77 S C -0.826 174.035 174.600 0.434 0.000 1.161 77 S CA -0.962 57.370 58.200 0.220 0.000 0.817 77 S CB 2.009 65.150 63.200 -0.098 0.000 1.131 77 S HN 0.258 nan 8.310 nan 0.000 0.467 78 C N -0.088 119.547 119.300 0.559 0.000 2.985 78 C HA 0.850 5.312 4.460 0.002 0.000 0.332 78 C C -0.897 174.501 174.990 0.679 0.000 1.164 78 C CA -0.805 58.590 59.018 0.628 0.000 1.347 78 C CB 0.859 28.855 27.740 0.427 0.000 1.764 78 C HN 1.086 nan 8.230 nan 0.000 0.489 79 R N 1.241 122.081 120.500 0.568 0.000 2.514 79 R HA 0.642 4.983 4.340 0.002 0.000 0.301 79 R C -0.972 175.372 176.300 0.074 0.000 0.962 79 R CA -0.758 55.486 56.100 0.240 0.000 0.882 79 R CB 1.819 32.188 30.300 0.116 0.000 1.143 79 R HN 0.774 nan 8.270 nan 0.000 0.452 80 L N 5.256 126.305 121.223 -0.291 0.000 2.325 80 L HA 0.281 4.622 4.340 0.002 0.000 0.284 80 L C -0.558 176.055 176.870 -0.428 0.000 1.089 80 L CA 0.239 54.558 54.840 -0.869 0.000 0.836 80 L CB 0.277 41.796 42.059 -0.900 0.000 1.184 80 L HN 0.504 nan 8.230 nan 0.000 0.444 81 I N 7.787 128.150 120.570 -0.345 0.000 2.471 81 I HA 0.200 4.371 4.170 0.002 0.000 0.286 81 I C -1.724 174.297 176.117 -0.160 0.000 1.079 81 I CA -1.664 59.550 61.300 -0.144 0.000 1.398 81 I CB 0.360 38.356 38.000 -0.006 0.000 1.403 81 I HN 0.545 nan 8.210 nan 0.000 0.530 82 P HA -0.013 nan 4.420 nan 0.000 0.264 82 P C -0.456 176.735 177.300 -0.181 0.000 1.193 82 P CA 0.028 62.987 63.100 -0.235 0.000 0.763 82 P CB 0.179 31.753 31.700 -0.210 0.000 0.810 83 H N 0.466 119.505 119.070 -0.052 0.000 2.871 83 H HA 0.301 4.858 4.556 0.002 0.000 0.355 83 H C -0.335 174.961 175.328 -0.053 0.000 1.092 83 H CA -0.225 55.804 56.048 -0.031 0.000 1.420 83 H CB 0.502 30.251 29.762 -0.023 0.000 1.400 83 H HN 0.287 nan 8.280 nan 0.000 0.604 84 S N 1.296 117.039 115.700 0.071 0.000 2.549 84 S HA 0.598 5.069 4.470 0.002 0.000 0.280 84 S C -0.192 174.367 174.600 -0.068 0.000 1.109 84 S CA -0.164 57.999 58.200 -0.062 0.000 0.905 84 S CB 1.681 64.709 63.200 -0.286 0.000 1.081 84 S HN 1.044 nan 8.310 nan 0.000 0.477 88 H N -0.072 119.014 119.070 0.026 0.000 2.759 88 H HA 0.858 5.415 4.556 0.002 0.000 0.354 88 H C -0.328 175.220 175.328 0.368 0.000 1.074 88 H CA -0.436 55.668 56.048 0.093 0.000 1.226 88 H CB 1.838 31.411 29.762 -0.315 0.000 1.648 88 H HN 0.771 nan 8.280 nan 0.000 0.529 89 R N 3.270 124.166 120.500 0.661 0.000 2.536 89 R HA 0.549 4.890 4.340 0.002 0.000 0.269 89 R C -2.042 174.425 176.300 0.279 0.000 1.113 89 R CA -0.606 55.764 56.100 0.450 0.000 0.948 89 R CB 1.797 32.232 30.300 0.225 0.000 1.237 89 R HN 0.716 nan 8.270 nan 0.000 0.441 90 I N 2.978 123.551 120.570 0.006 0.000 2.752 90 I HA 0.490 4.661 4.170 0.002 0.000 0.295 90 I C -1.295 174.712 176.117 -0.183 0.000 1.219 90 I CA -0.908 60.222 61.300 -0.283 0.000 1.030 90 I CB 2.092 39.503 38.000 -0.983 0.000 1.259 90 I HN 0.645 nan 8.210 nan 0.000 0.423 91 R N 7.335 127.715 120.500 -0.199 0.000 2.343 91 R HA 0.643 4.984 4.340 0.002 0.000 0.320 91 R C -1.435 174.667 176.300 -0.329 0.000 0.956 91 R CA -0.682 55.250 56.100 -0.280 0.000 0.836 91 R CB 1.630 31.734 30.300 -0.326 0.000 1.151 91 R HN 0.495 nan 8.270 nan 0.000 0.450 92 L N 3.855 124.873 121.223 -0.342 0.000 2.307 92 L HA 0.509 4.850 4.340 0.002 0.000 0.284 92 L C -0.876 175.728 176.870 -0.445 0.000 1.023 92 L CA -0.912 53.762 54.840 -0.277 0.000 0.810 92 L CB 0.898 42.858 42.059 -0.164 0.000 1.231 92 L HN 0.482 nan 8.230 nan 0.000 0.423 93 Y N 0.405 120.627 120.300 -0.131 0.000 2.429 93 Y HA 0.148 4.698 4.550 0.001 0.000 0.342 93 Y C 1.084 176.878 175.900 -0.177 0.000 1.004 93 Y CA -0.581 57.444 58.100 -0.125 0.000 1.075 93 Y CB 1.961 40.429 38.460 0.013 0.000 1.214 93 Y HN 0.628 nan 8.280 nan 0.000 0.455 94 E N 2.196 122.297 120.200 -0.166 0.000 2.085 94 E HA -0.121 4.230 4.350 0.002 0.000 0.194 94 E C -0.068 176.486 176.600 -0.077 0.000 0.994 94 E CA 1.168 57.326 56.400 -0.403 0.000 0.801 94 E CB 0.327 29.600 29.700 -0.713 0.000 0.743 94 E HN 0.608 nan 8.360 nan 0.000 0.453 95 R N 0.148 120.662 120.500 0.023 0.000 2.919 95 R HA 0.317 4.659 4.340 0.002 0.000 0.260 95 R C -0.611 175.753 176.300 0.106 0.000 1.067 95 R CA -0.888 55.225 56.100 0.022 0.000 1.003 95 R CB 1.038 31.302 30.300 -0.059 0.000 1.192 95 R HN -0.065 nan 8.270 nan 0.000 0.488 96 E N 0.862 121.089 120.200 0.045 0.000 2.425 96 E HA -0.018 4.333 4.350 0.002 0.000 0.258 96 E C -0.600 175.965 176.600 -0.058 0.000 1.151 96 E CA 0.587 57.006 56.400 0.031 0.000 0.958 96 E CB 0.184 29.863 29.700 -0.036 0.000 0.968 96 E HN 0.421 nan 8.360 nan 0.000 0.451 97 D N 1.119 121.435 120.400 -0.141 0.000 2.837 97 D HA -0.218 4.423 4.640 0.002 0.000 0.230 97 D C -0.859 175.271 176.300 -0.283 0.000 1.152 97 D CA 0.710 54.537 54.000 -0.287 0.000 0.736 97 D CB -1.147 39.532 40.800 -0.203 0.000 1.084 97 D HN 0.541 nan 8.370 nan 0.000 0.429 98 Y N -2.798 117.223 120.300 -0.466 0.000 3.929 98 Y HA -0.343 4.207 4.550 0.001 0.000 0.225 98 Y C 1.008 176.555 175.900 -0.588 0.000 1.200 98 Y CA 0.722 58.151 58.100 -1.117 0.000 1.791 98 Y CB -2.357 35.504 38.460 -0.999 0.000 1.561 98 Y HN 0.320 nan 8.280 nan 0.000 0.657 99 R N -0.231 120.207 120.500 -0.102 0.000 2.674 99 R HA 0.675 5.016 4.340 0.002 0.000 0.266 99 R C 1.147 177.499 176.300 0.086 0.000 1.016 99 R CA -0.204 55.901 56.100 0.009 0.000 1.062 99 R CB 1.386 31.671 30.300 -0.024 0.000 1.142 99 R HN 0.371 nan 8.270 nan 0.000 0.517 100 G N 0.830 109.668 108.800 0.062 0.000 2.642 100 G HA2 -0.314 3.647 3.960 0.002 0.000 0.231 100 G HA3 -0.314 3.647 3.960 0.002 0.000 0.231 100 G C -0.680 174.253 174.900 0.055 0.000 1.338 100 G CA -0.133 44.983 45.100 0.026 0.000 0.883 100 G HN 0.703 nan 8.290 nan 0.000 0.570 101 Q N -0.498 119.288 119.800 -0.023 0.000 2.364 101 Q HA 0.488 4.829 4.340 0.002 0.000 0.267 101 Q C 0.316 176.249 176.000 -0.111 0.000 0.999 101 Q CA -0.006 55.787 55.803 -0.017 0.000 0.886 101 Q CB 0.512 29.297 28.738 0.078 0.000 1.243 101 Q HN 0.732 nan 8.270 nan 0.000 0.415 102 M N 5.673 125.175 119.600 -0.163 0.000 2.393 102 M HA 0.485 4.966 4.480 0.002 0.000 0.316 102 M C -1.911 174.216 176.300 -0.289 0.000 1.087 102 M CA -0.859 54.187 55.300 -0.423 0.000 0.937 102 M CB 1.555 33.806 32.600 -0.582 0.000 1.668 102 M HN 0.918 nan 8.290 nan 0.000 0.438 103 I N 3.507 123.899 120.570 -0.297 0.000 2.465 103 I HA 0.411 4.582 4.170 0.002 0.000 0.291 103 I C -1.043 174.955 176.117 -0.198 0.000 1.014 103 I CA -0.293 60.901 61.300 -0.176 0.000 1.093 103 I CB 1.792 39.824 38.000 0.053 0.000 1.267 103 I HN 0.797 nan 8.210 nan 0.000 0.431 104 E N 6.330 126.341 120.200 -0.316 0.000 2.183 104 E HA 0.498 4.849 4.350 0.002 0.000 0.271 104 E C -1.874 174.491 176.600 -0.391 0.000 0.919 104 E CA -0.573 55.690 56.400 -0.228 0.000 0.781 104 E CB 1.369 30.970 29.700 -0.165 0.000 1.140 104 E HN 0.444 nan 8.360 nan 0.000 0.402 105 F N 1.064 120.975 119.950 -0.066 0.000 2.551 105 F HA 0.281 4.810 4.527 0.002 0.000 0.316 105 F C 0.997 176.917 175.800 0.200 0.000 1.089 105 F CA -0.644 57.381 58.000 0.041 0.000 0.915 105 F CB 2.393 41.385 39.000 -0.014 0.000 1.186 105 F HN 0.493 nan 8.300 nan 0.000 0.456 106 T N -2.684 112.133 114.554 0.437 0.000 3.043 106 T HA 0.441 4.793 4.350 0.002 0.000 0.272 106 T C 0.016 174.943 174.700 0.378 0.000 0.990 106 T CA -0.089 62.277 62.100 0.444 0.000 0.897 106 T CB -0.030 68.980 68.868 0.238 0.000 1.111 106 T HN 0.498 nan 8.240 nan 0.000 0.529 107 E N 0.919 121.372 120.200 0.422 0.000 2.433 107 E HA 0.501 4.852 4.350 0.002 0.000 0.273 107 E C -1.367 175.446 176.600 0.354 0.000 0.950 107 E CA -1.010 55.541 56.400 0.252 0.000 0.796 107 E CB 1.008 30.812 29.700 0.173 0.000 1.330 107 E HN 0.081 nan 8.360 nan 0.000 0.455 108 D N 0.319 120.838 120.400 0.197 0.000 2.400 108 D HA 0.098 4.739 4.640 0.002 0.000 0.238 108 D C -0.734 175.736 176.300 0.284 0.000 1.157 108 D CA 0.157 54.302 54.000 0.242 0.000 0.889 108 D CB 0.772 41.666 40.800 0.157 0.000 1.199 108 D HN 0.239 nan 8.370 nan 0.000 0.436 109 C N 1.837 121.292 119.300 0.257 0.000 2.381 109 C HA 0.286 4.748 4.460 0.002 0.000 0.328 109 C C 1.508 176.507 174.990 0.016 0.000 1.190 109 C CA -0.335 58.771 59.018 0.146 0.000 1.369 109 C CB -0.080 27.693 27.740 0.055 0.000 2.029 109 C HN 0.644 nan 8.230 nan 0.000 0.448 110 S N 2.406 118.073 115.700 -0.055 0.000 2.496 110 S HA 0.049 4.520 4.470 0.002 0.000 0.224 110 S C 0.491 174.887 174.600 -0.341 0.000 0.996 110 S CA 0.305 58.275 58.200 -0.383 0.000 0.927 110 S CB -0.095 62.978 63.200 -0.212 0.000 0.774 110 S HN 1.008 nan 8.310 nan 0.000 0.524 111 C N 1.352 120.535 119.300 -0.195 0.000 2.892 111 C HA 0.523 4.984 4.460 0.002 0.000 0.360 111 C C 1.169 176.044 174.990 -0.192 0.000 1.054 111 C CA -0.973 57.934 59.018 -0.185 0.000 1.326 111 C CB -0.691 26.962 27.740 -0.144 0.000 1.806 111 C HN 0.617 nan 8.230 nan 0.000 0.490 112 L N 2.674 123.744 121.223 -0.255 0.000 2.131 112 L HA -0.140 4.201 4.340 0.002 0.000 0.210 112 L C 2.242 178.675 176.870 -0.728 0.000 1.092 112 L CA 1.573 56.142 54.840 -0.452 0.000 0.759 112 L CB -0.120 41.690 42.059 -0.414 0.000 0.903 112 L HN 0.702 nan 8.230 nan 0.000 0.435 113 Q N -0.551 118.982 119.800 -0.445 0.000 2.369 113 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 113 Q C 1.496 177.357 176.000 -0.233 0.000 0.963 113 Q CA 0.804 56.399 55.803 -0.346 0.000 0.894 113 Q CB -0.134 28.504 28.738 -0.166 0.000 0.965 113 Q HN 0.359 nan 8.270 nan 0.000 0.475 114 D N -0.496 119.791 120.400 -0.190 0.000 2.317 114 D HA -0.043 4.598 4.640 0.002 0.000 0.211 114 D C 1.279 177.523 176.300 -0.093 0.000 0.966 114 D CA 0.592 54.525 54.000 -0.111 0.000 0.876 114 D CB 0.279 41.033 40.800 -0.076 0.000 0.927 114 D HN 0.235 nan 8.370 nan 0.000 0.519 115 R N -0.366 120.051 120.500 -0.139 0.000 2.250 115 R HA 0.165 4.506 4.340 0.002 0.000 0.194 115 R C 0.398 176.732 176.300 0.056 0.000 0.927 115 R CA 0.160 56.236 56.100 -0.040 0.000 1.052 115 R CB 0.550 30.877 30.300 0.046 0.000 1.055 115 R HN 0.183 nan 8.270 nan 0.000 0.537 116 F N -2.862 117.143 119.950 0.092 0.000 2.613 116 F HA 0.457 4.986 4.527 0.002 0.000 0.314 116 F C 0.899 176.694 175.800 -0.009 0.000 1.075 116 F CA -1.404 56.646 58.000 0.084 0.000 0.945 116 F CB 0.963 40.111 39.000 0.246 0.000 1.310 116 F HN -0.484 nan 8.300 nan 0.000 0.467 117 R N -0.317 120.220 120.500 0.062 0.000 2.299 117 R HA 0.297 4.639 4.340 0.002 0.000 0.197 117 R C -0.521 175.659 176.300 -0.199 0.000 0.971 117 R CA -0.020 55.954 56.100 -0.210 0.000 1.030 117 R CB -1.240 28.847 30.300 -0.356 0.000 0.932 117 R HN 0.535 nan 8.270 nan 0.000 0.477 118 F N 0.991 121.193 119.950 0.421 0.000 2.384 118 F HA 0.356 4.884 4.527 0.002 0.000 0.338 118 F C 1.426 177.423 175.800 0.328 0.000 1.103 118 F CA -0.854 57.346 58.000 0.332 0.000 1.157 118 F CB 0.750 39.912 39.000 0.270 0.000 1.167 118 F HN -0.110 nan 8.300 nan 0.000 0.529 119 N N 1.272 120.187 118.700 0.358 0.000 2.467 119 N HA 0.006 4.747 4.740 0.002 0.000 0.184 119 N C -0.353 175.297 175.510 0.234 0.000 1.106 119 N CA 0.501 53.692 53.050 0.235 0.000 0.892 119 N CB 0.139 38.713 38.487 0.145 0.000 0.969 119 N HN 0.684 nan 8.380 nan 0.000 0.454 120 E N -0.017 120.352 120.200 0.281 0.000 2.343 120 E HA 0.426 4.777 4.350 0.002 0.000 0.270 120 E C -0.729 175.941 176.600 0.116 0.000 0.895 120 E CA -0.693 55.785 56.400 0.130 0.000 0.767 120 E CB 2.468 32.189 29.700 0.035 0.000 1.248 120 E HN -0.147 nan 8.360 nan 0.000 0.440 121 I N 2.281 122.873 120.570 0.036 0.000 2.436 121 I HA 0.188 4.359 4.170 0.002 0.000 0.289 121 I C 0.495 176.693 176.117 0.136 0.000 1.010 121 I CA -0.382 60.949 61.300 0.052 0.000 1.098 121 I CB 1.239 39.254 38.000 0.026 0.000 1.266 121 I HN 0.683 nan 8.210 nan 0.000 0.434 122 H N 2.990 122.225 119.070 0.275 0.000 2.740 122 H HA 0.232 4.789 4.556 0.002 0.000 0.265 122 H C 0.230 175.773 175.328 0.358 0.000 0.978 122 H CA 0.239 56.476 56.048 0.316 0.000 1.198 122 H CB 1.237 31.100 29.762 0.169 0.000 1.467 122 H HN 0.655 nan 8.280 nan 0.000 0.511 123 S N 0.476 116.496 115.700 0.534 0.000 2.588 123 S HA 0.561 5.032 4.470 0.002 0.000 0.269 123 S C -1.328 173.630 174.600 0.595 0.000 1.157 123 S CA -0.997 57.554 58.200 0.585 0.000 0.824 123 S CB 2.290 65.727 63.200 0.394 0.000 1.126 123 S HN 0.163 nan 8.310 nan 0.000 0.464 124 L N -1.256 120.336 121.223 0.615 0.000 2.582 124 L HA 0.731 5.072 4.340 0.002 0.000 0.257 124 L C -1.193 175.898 176.870 0.369 0.000 0.974 124 L CA -0.768 54.268 54.840 0.327 0.000 0.851 124 L CB 1.636 43.633 42.059 -0.104 0.000 1.424 124 L HN 0.922 nan 8.230 nan 0.000 0.412 125 N N 0.512 119.278 118.700 0.111 0.000 2.442 125 N HA 0.652 5.393 4.740 0.002 0.000 0.274 125 N C -1.533 174.010 175.510 0.055 0.000 1.002 125 N CA -0.662 52.458 53.050 0.116 0.000 0.910 125 N CB 2.009 40.412 38.487 -0.140 0.000 1.244 125 N HN 0.598 nan 8.380 nan 0.000 0.492 126 V N 5.782 125.788 119.914 0.153 0.000 2.322 126 V HA 0.126 4.247 4.120 0.002 0.000 0.258 126 V C 1.341 177.524 176.094 0.149 0.000 1.074 126 V CA -0.212 62.152 62.300 0.108 0.000 0.909 126 V CB 0.589 32.525 31.823 0.189 0.000 1.090 126 V HN 0.764 nan 8.190 nan 0.000 0.486 127 L N 2.863 124.157 121.223 0.118 0.000 2.095 127 L HA 0.177 4.518 4.340 0.002 0.000 0.204 127 L C 0.716 177.660 176.870 0.123 0.000 1.080 127 L CA 1.203 56.109 54.840 0.110 0.000 0.759 127 L CB 0.175 42.283 42.059 0.082 0.000 0.914 127 L HN 0.594 nan 8.230 nan 0.000 0.439 128 E N -1.152 119.155 120.200 0.178 0.000 2.290 128 E HA 0.512 4.863 4.350 0.002 0.000 0.274 128 E C -0.354 176.336 176.600 0.150 0.000 0.889 128 E CA -0.177 56.295 56.400 0.121 0.000 0.760 128 E CB 2.080 31.829 29.700 0.082 0.000 1.206 128 E HN 0.144 nan 8.360 nan 0.000 0.419 129 G N 1.678 110.467 108.800 -0.020 0.000 2.829 129 G HA2 -0.196 3.765 3.960 0.002 0.000 0.628 129 G HA3 -0.196 3.765 3.960 0.002 0.000 0.628 129 G C -0.461 174.522 174.900 0.139 0.000 1.412 129 G CA -0.552 44.432 45.100 -0.193 0.000 0.864 129 G HN 0.428 nan 8.290 nan 0.000 0.544 130 S N -0.422 115.340 115.700 0.104 0.000 2.593 130 S HA 0.844 5.315 4.470 0.002 0.000 0.297 130 S C -0.813 173.835 174.600 0.081 0.000 1.112 130 S CA -0.184 58.133 58.200 0.196 0.000 1.043 130 S CB 1.298 64.560 63.200 0.103 0.000 1.054 130 S HN 0.631 nan 8.310 nan 0.000 0.516 131 W N 0.193 121.483 121.300 -0.017 0.000 3.031 131 W HA 0.630 5.291 4.660 0.001 0.000 0.337 131 W C -1.364 175.023 176.519 -0.221 0.000 1.187 131 W CA -0.759 56.513 57.345 -0.123 0.000 1.166 131 W CB 0.969 30.363 29.460 -0.110 0.000 1.437 131 W HN 0.290 nan 8.180 nan 0.000 0.551 132 V N 3.254 123.138 119.914 -0.051 0.000 2.409 132 V HA 0.401 4.522 4.120 0.002 0.000 0.291 132 V C -0.787 175.219 176.094 -0.148 0.000 1.020 132 V CA -0.979 61.178 62.300 -0.238 0.000 0.848 132 V CB 1.109 32.613 31.823 -0.532 0.000 0.990 132 V HN 0.386 nan 8.190 nan 0.000 0.430 133 L N 6.093 127.189 121.223 -0.212 0.000 2.289 133 L HA 0.598 4.939 4.340 0.002 0.000 0.285 133 L C -1.117 175.658 176.870 -0.159 0.000 1.049 133 L CA 0.147 54.915 54.840 -0.121 0.000 0.804 133 L CB 0.846 42.753 42.059 -0.254 0.000 1.195 133 L HN 0.538 nan 8.230 nan 0.000 0.428 134 Y N 2.837 123.150 120.300 0.021 0.000 2.393 134 Y HA 0.264 4.815 4.550 0.002 0.000 0.341 134 Y C 1.155 177.081 175.900 0.044 0.000 0.988 134 Y CA -0.460 57.640 58.100 -0.000 0.000 1.078 134 Y CB 1.659 40.140 38.460 0.036 0.000 1.203 134 Y HN 0.743 nan 8.280 nan 0.000 0.453 135 E N 2.143 122.455 120.200 0.186 0.000 2.118 135 E HA -0.117 4.234 4.350 0.002 0.000 0.195 135 E C -0.476 176.201 176.600 0.128 0.000 0.992 135 E CA 1.110 57.623 56.400 0.189 0.000 0.804 135 E CB 0.214 30.000 29.700 0.143 0.000 0.741 135 E HN 0.551 nan 8.360 nan 0.000 0.458 136 L N 0.453 121.740 121.223 0.108 0.000 2.319 136 L HA 0.272 4.613 4.340 0.002 0.000 0.267 136 L C 0.368 177.209 176.870 -0.047 0.000 1.011 136 L CA -1.065 53.794 54.840 0.033 0.000 0.818 136 L CB 1.764 43.841 42.059 0.029 0.000 1.316 136 L HN -0.011 nan 8.230 nan 0.000 0.432 137 S N 0.369 116.008 115.700 -0.102 0.000 2.569 137 S HA 0.052 4.523 4.470 0.002 0.000 0.274 137 S C 0.570 174.990 174.600 -0.300 0.000 1.353 137 S CA -0.282 57.790 58.200 -0.212 0.000 1.023 137 S CB 0.330 63.431 63.200 -0.166 0.000 0.876 137 S HN 0.810 nan 8.310 nan 0.000 0.540 138 N N 0.450 118.832 118.700 -0.530 0.000 2.747 138 N HA -0.211 4.530 4.740 0.002 0.000 0.249 138 N C -0.926 174.292 175.510 -0.486 0.000 1.107 138 N CA 1.221 53.931 53.050 -0.565 0.000 0.707 138 N CB -1.979 36.377 38.487 -0.219 0.000 1.054 138 N HN 0.865 nan 8.380 nan 0.000 0.555 139 Y N -2.519 117.524 120.300 -0.428 0.000 3.178 139 Y HA -0.297 4.254 4.550 0.002 0.000 0.200 139 Y C 0.787 176.347 175.900 -0.567 0.000 1.427 139 Y CA 0.840 58.299 58.100 -1.068 0.000 1.250 139 Y CB -2.240 35.697 38.460 -0.871 0.000 1.421 139 Y HN 0.293 nan 8.280 nan 0.000 0.506 140 R N -0.491 119.946 120.500 -0.105 0.000 2.905 140 R HA 0.791 5.133 4.340 0.002 0.000 0.260 140 R C 0.891 177.315 176.300 0.206 0.000 1.086 140 R CA -0.761 55.407 56.100 0.113 0.000 0.978 140 R CB 1.940 32.266 30.300 0.044 0.000 1.215 140 R HN 0.543 nan 8.270 nan 0.000 0.480 141 G N 0.878 109.777 108.800 0.164 0.000 2.642 141 G HA2 -0.274 3.687 3.960 0.002 0.000 0.231 141 G HA3 -0.274 3.687 3.960 0.002 0.000 0.231 141 G C -0.814 174.127 174.900 0.068 0.000 1.338 141 G CA -0.613 44.557 45.100 0.117 0.000 0.883 141 G HN 0.509 nan 8.290 nan 0.000 0.570 142 R N 0.564 121.042 120.500 -0.038 0.000 2.623 142 R HA 0.227 4.568 4.340 0.002 0.000 0.271 142 R C 0.440 176.378 176.300 -0.604 0.000 1.043 142 R CA 0.488 56.425 56.100 -0.272 0.000 1.083 142 R CB 0.195 30.354 30.300 -0.234 0.000 0.974 142 R HN 0.593 nan 8.270 nan 0.000 0.436 143 Q N 2.312 121.673 119.800 -0.731 0.000 2.309 143 Q HA 0.352 4.693 4.340 0.002 0.000 0.264 143 Q C -1.416 174.089 176.000 -0.826 0.000 1.008 143 Q CA -0.616 54.699 55.803 -0.812 0.000 0.853 143 Q CB 1.962 30.364 28.738 -0.560 0.000 1.314 143 Q HN 0.449 nan 8.270 nan 0.000 0.448 144 Y N 1.008 121.177 120.300 -0.219 0.000 2.322 144 Y HA 0.287 4.838 4.550 0.002 0.000 0.324 144 Y C -0.632 175.193 175.900 -0.126 0.000 1.027 144 Y CA -1.013 57.047 58.100 -0.066 0.000 1.179 144 Y CB 0.933 39.440 38.460 0.078 0.000 1.136 144 Y HN 0.511 nan 8.280 nan 0.000 0.449 145 L N 5.008 126.283 121.223 0.087 0.000 2.410 145 L HA 0.432 4.773 4.340 0.002 0.000 0.273 145 L C -1.063 175.869 176.870 0.104 0.000 1.152 145 L CA 0.112 54.989 54.840 0.062 0.000 0.855 145 L CB 0.169 42.302 42.059 0.124 0.000 1.129 145 L HN 0.582 nan 8.230 nan 0.000 0.463 146 L N 6.656 127.907 121.223 0.047 0.000 2.356 146 L HA 0.543 4.884 4.340 0.002 0.000 0.277 146 L C -0.290 176.691 176.870 0.185 0.000 0.996 146 L CA -0.380 54.469 54.840 0.015 0.000 0.822 146 L CB 1.610 43.538 42.059 -0.219 0.000 1.256 146 L HN 0.681 nan 8.230 nan 0.000 0.413 147 M N 2.874 122.652 119.600 0.297 0.000 2.724 147 M HA 0.512 4.993 4.480 0.002 0.000 0.310 147 M C -2.485 173.990 176.300 0.291 0.000 1.217 147 M CA -1.906 53.543 55.300 0.248 0.000 0.894 147 M CB 2.315 35.015 32.600 0.168 0.000 1.719 147 M HN 0.193 nan 8.290 nan 0.000 0.479 148 P HA 0.190 nan 4.420 nan 0.000 0.262 148 P C -0.320 177.080 177.300 0.167 0.000 1.182 148 P CA 0.594 63.804 63.100 0.183 0.000 0.761 148 P CB 0.253 32.019 31.700 0.109 0.000 0.795 149 G N 2.024 110.939 108.800 0.191 0.000 2.368 149 G HA2 0.054 4.015 3.960 0.002 0.000 0.302 149 G HA3 0.054 4.015 3.960 0.002 0.000 0.302 149 G C -2.002 173.007 174.900 0.180 0.000 1.329 149 G CA -0.802 44.364 45.100 0.110 0.000 0.935 149 G HN 0.356 nan 8.290 nan 0.000 0.590 150 D N -0.105 120.332 120.400 0.062 0.000 2.210 150 D HA 0.525 5.166 4.640 0.002 0.000 0.249 150 D C -0.970 175.330 176.300 0.001 0.000 1.062 150 D CA 0.517 54.628 54.000 0.184 0.000 0.891 150 D CB 1.429 42.289 40.800 0.101 0.000 1.186 150 D HN 0.268 nan 8.370 nan 0.000 0.432 151 Y N 0.934 121.399 120.300 0.275 0.000 2.488 151 Y HA 0.240 4.790 4.550 0.002 0.000 0.330 151 Y C 1.343 177.370 175.900 0.210 0.000 1.013 151 Y CA -0.585 57.673 58.100 0.263 0.000 1.304 151 Y CB 1.114 39.855 38.460 0.469 0.000 1.098 151 Y HN 0.162 nan 8.280 nan 0.000 0.498 152 R N 1.239 121.774 120.500 0.059 0.000 2.189 152 R HA 0.143 4.484 4.340 0.002 0.000 0.218 152 R C 0.052 176.323 176.300 -0.048 0.000 1.074 152 R CA 0.819 56.851 56.100 -0.113 0.000 0.991 152 R CB 0.297 30.458 30.300 -0.231 0.000 0.883 152 R HN 0.494 nan 8.270 nan 0.000 0.457 153 R N -1.013 119.443 120.500 -0.073 0.000 2.740 153 R HA 0.113 4.454 4.340 0.002 0.000 0.273 153 R C 0.013 175.956 176.300 -0.596 0.000 0.998 153 R CA -0.664 55.274 56.100 -0.270 0.000 0.900 153 R CB 0.769 30.835 30.300 -0.390 0.000 1.223 153 R HN -0.022 nan 8.270 nan 0.000 0.466 154 Y N 0.162 119.990 120.300 -0.786 0.000 2.333 154 Y HA -0.128 4.423 4.550 0.002 0.000 0.290 154 Y C 1.429 176.470 175.900 -1.431 0.000 1.144 154 Y CA 1.039 58.045 58.100 -1.823 0.000 1.228 154 Y CB -0.385 37.443 38.460 -1.053 0.000 0.985 154 Y HN 0.500 nan 8.280 nan 0.000 0.542 155 Q N 0.790 120.014 119.800 -0.959 0.000 2.291 155 Q HA -0.128 4.214 4.340 0.002 0.000 0.205 155 Q C 1.396 177.190 176.000 -0.343 0.000 0.970 155 Q CA 1.481 56.966 55.803 -0.529 0.000 0.876 155 Q CB -0.242 28.230 28.738 -0.442 0.000 0.935 155 Q HN 0.534 nan 8.270 nan 0.000 0.455 156 D N -0.572 119.644 120.400 -0.307 0.000 2.264 156 D HA -0.130 4.511 4.640 0.002 0.000 0.208 156 D C 0.826 177.315 176.300 0.315 0.000 0.966 156 D CA 0.767 54.769 54.000 0.004 0.000 0.864 156 D CB -0.155 40.693 40.800 0.079 0.000 0.933 156 D HN 0.611 nan 8.370 nan 0.000 0.499 157 W N -0.424 121.000 121.300 0.206 0.000 3.239 157 W HA 0.501 5.162 4.660 0.001 0.000 0.368 157 W C 1.060 177.611 176.519 0.054 0.000 1.154 157 W CA -0.106 57.321 57.345 0.137 0.000 1.860 157 W CB -0.159 29.242 29.460 -0.099 0.000 1.094 157 W HN -0.026 nan 8.180 nan 0.000 0.643 158 G N 0.165 108.994 108.800 0.048 0.000 2.175 158 G HA2 -0.056 3.905 3.960 0.002 0.000 0.244 158 G HA3 -0.056 3.905 3.960 0.002 0.000 0.244 158 G C 0.439 175.362 174.900 0.038 0.000 0.982 158 G CA -0.269 44.897 45.100 0.111 0.000 0.641 158 G HN 0.829 nan 8.290 nan 0.000 0.527 159 A N 0.010 122.662 122.820 -0.280 0.000 2.302 159 A HA 0.786 5.107 4.320 0.002 0.000 0.285 159 A C 1.478 179.064 177.584 0.004 0.000 1.105 159 A CA 1.135 53.026 52.037 -0.243 0.000 0.816 159 A CB 0.632 19.255 19.000 -0.629 0.000 1.067 159 A HN 1.425 nan 8.150 nan 0.000 0.489 160 T N -1.830 112.767 114.554 0.072 0.000 3.060 160 T HA 0.228 4.579 4.350 0.002 0.000 0.249 160 T C 0.237 174.961 174.700 0.040 0.000 1.079 160 T CA 0.458 62.628 62.100 0.117 0.000 1.013 160 T CB -0.751 68.172 68.868 0.092 0.000 0.975 160 T HN 0.919 nan 8.240 nan 0.000 0.518 161 N N -0.377 118.174 118.700 -0.248 0.000 2.934 161 N HA 0.586 5.328 4.740 0.002 0.000 0.253 161 N C 0.000 174.951 175.510 -0.932 0.000 1.466 161 N CA -0.541 52.085 53.050 -0.707 0.000 0.858 161 N CB 0.838 39.158 38.487 -0.278 0.000 1.459 161 N HN -0.029 nan 8.380 nan 0.000 0.532 162 A N -0.806 121.435 122.820 -0.965 0.000 2.337 162 A HA 0.260 4.581 4.320 0.002 0.000 0.227 162 A C 0.671 178.147 177.584 -0.181 0.000 1.259 162 A CA -0.052 51.601 52.037 -0.640 0.000 0.870 162 A CB -0.590 17.795 19.000 -1.026 0.000 0.927 162 A HN 0.536 nan 8.150 nan 0.000 0.497 163 R N 0.430 120.877 120.500 -0.089 0.000 2.522 163 R HA 0.322 4.664 4.340 0.002 0.000 0.284 163 R C -0.469 175.912 176.300 0.135 0.000 1.032 163 R CA 0.764 56.889 56.100 0.043 0.000 1.049 163 R CB 0.386 30.720 30.300 0.057 0.000 0.956 163 R HN 0.411 nan 8.270 nan 0.000 0.422 164 V N 3.416 123.411 119.914 0.136 0.000 2.888 164 V HA 0.812 4.933 4.120 0.002 0.000 0.309 164 V C -0.108 176.046 176.094 0.099 0.000 1.114 164 V CA 0.269 62.654 62.300 0.142 0.000 0.940 164 V CB 2.066 33.960 31.823 0.119 0.000 1.021 164 V HN 0.778 nan 8.190 nan 0.000 0.426 165 G N 3.151 111.989 108.800 0.063 0.000 2.599 165 G HA2 0.553 4.514 3.960 0.002 0.000 0.196 165 G HA3 0.553 4.514 3.960 0.002 0.000 0.196 165 G C 0.271 175.115 174.900 -0.092 0.000 1.148 165 G CA 0.691 45.781 45.100 -0.017 0.000 0.809 165 G HN 1.638 nan 8.290 nan 0.000 0.764 166 S N -1.038 114.634 115.700 -0.047 0.000 2.615 166 S HA 0.763 5.234 4.470 0.002 0.000 0.269 166 S C -2.048 172.609 174.600 0.097 0.000 1.161 166 S CA -0.763 57.368 58.200 -0.116 0.000 0.817 166 S CB 2.330 65.254 63.200 -0.460 0.000 1.131 166 S HN 0.803 nan 8.310 nan 0.000 0.467 167 L N 0.592 121.917 121.223 0.170 0.000 2.543 167 L HA 0.752 5.093 4.340 0.002 0.000 0.265 167 L C -1.028 176.093 176.870 0.418 0.000 0.945 167 L CA -0.246 54.718 54.840 0.208 0.000 0.869 167 L CB 2.029 43.985 42.059 -0.172 0.000 1.294 167 L HN 1.003 nan 8.230 nan 0.000 0.405 168 R N 3.721 124.465 120.500 0.407 0.000 2.575 168 R HA 0.616 4.957 4.340 0.002 0.000 0.293 168 R C -0.873 175.379 176.300 -0.079 0.000 0.983 168 R CA -0.783 55.402 56.100 0.142 0.000 0.887 168 R CB 1.666 31.968 30.300 0.004 0.000 1.184 168 R HN 0.741 nan 8.270 nan 0.000 0.445 169 R N 1.859 122.080 120.500 -0.465 0.000 2.543 169 R HA 0.166 4.507 4.340 0.002 0.000 0.277 169 R C -0.355 175.574 176.300 -0.619 0.000 1.074 169 R CA -0.354 55.107 56.100 -1.064 0.000 1.076 169 R CB 1.004 30.425 30.300 -1.465 0.000 0.993 169 R HN 0.244 nan 8.270 nan 0.000 0.459 170 V N 5.981 125.599 119.914 -0.495 0.000 2.387 170 V HA 0.227 4.348 4.120 0.002 0.000 0.260 170 V C 0.265 176.383 176.094 0.040 0.000 1.054 170 V CA 0.295 62.517 62.300 -0.130 0.000 0.967 170 V CB -0.085 31.728 31.823 -0.017 0.000 1.036 170 V HN 0.574 nan 8.190 nan 0.000 0.481 171 I N 3.584 124.237 120.570 0.138 0.000 2.607 171 I HA 0.359 4.530 4.170 0.002 0.000 0.290 171 I C -0.901 175.375 176.117 0.265 0.000 1.129 171 I CA -0.625 60.783 61.300 0.179 0.000 1.042 171 I CB 2.524 40.592 38.000 0.113 0.000 1.242 171 I HN 0.395 nan 8.210 nan 0.000 0.421 172 D N 4.899 125.432 120.400 0.222 0.000 2.316 172 D HA 0.212 4.853 4.640 0.002 0.000 0.245 172 D C 0.598 177.060 176.300 0.269 0.000 1.171 172 D CA -0.060 54.065 54.000 0.210 0.000 0.856 172 D CB 0.839 41.728 40.800 0.147 0.000 1.090 172 D HN 0.222 nan 8.370 nan 0.000 0.476 173 F N 1.339 121.268 119.950 -0.034 0.000 2.365 173 F HA -0.039 4.490 4.527 0.002 0.000 0.300 173 F C 1.439 177.223 175.800 -0.027 0.000 1.090 173 F CA 0.316 58.289 58.000 -0.045 0.000 1.408 173 F CB -0.288 38.666 39.000 -0.076 0.000 1.060 173 F HN 0.131 nan 8.300 nan 0.000 0.534 174 S N 0.000 115.802 115.700 0.170 0.000 2.498 174 S HA 0.000 4.471 4.470 0.002 0.000 0.327 174 S CA 0.000 58.253 58.200 0.089 0.000 1.107 174 S CB 0.000 63.246 63.200 0.077 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517