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 2g98_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITLYEDRG FQGRHYECSS DHPNLQPYLS RCNSASVDSG CWMLYEQPNY DATA SEQUENCE SGLQYFLRRG DYADHQQWMG LSDSVRSCRL IPHSGSHRIR LYEREDYRGQ DATA SEQUENCE MIEFTEDCSC LQDRFRFNEI HSLNVLEGSW VLYELSNYRG RQYLLMPGDY DATA SEQUENCE RRYQDWGATN ARVGSLRRVI D 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 3.969 3.960 0.014 0.000 0.244 1 G C 0.000 175.150 174.900 0.417 0.000 0.946 1 G CA 0.000 45.247 45.100 0.244 0.000 0.502 2 K N 0.669 121.328 120.400 0.432 0.000 2.535 2 K HA 0.743 5.072 4.320 0.014 0.000 0.251 2 K C -1.674 174.886 176.600 -0.066 0.000 0.942 2 K CA -0.786 55.608 56.287 0.179 0.000 0.798 2 K CB 2.230 34.769 32.500 0.065 0.000 1.267 2 K HN 0.607 nan 8.250 nan 0.000 0.434 3 I N 2.430 122.726 120.570 -0.458 0.000 2.647 3 I HA 0.498 4.677 4.170 0.014 0.000 0.295 3 I C -1.387 174.475 176.117 -0.425 0.000 1.078 3 I CA -0.413 60.504 61.300 -0.638 0.000 1.048 3 I CB 2.542 39.718 38.000 -1.373 0.000 1.239 3 I HN 0.665 nan 8.210 nan 0.000 0.421 4 T N 7.369 121.760 114.554 -0.271 0.000 2.824 4 T HA 0.591 4.949 4.350 0.014 0.000 0.282 4 T C -0.642 173.918 174.700 -0.234 0.000 0.993 4 T CA -0.478 61.456 62.100 -0.276 0.000 0.967 4 T CB 1.420 70.137 68.868 -0.252 0.000 0.960 4 T HN 0.315 nan 8.240 nan 0.000 0.441 5 L N 3.128 124.181 121.223 -0.285 0.000 2.341 5 L HA 0.598 4.946 4.340 0.014 0.000 0.278 5 L C -1.198 175.567 176.870 -0.175 0.000 1.005 5 L CA -1.089 53.685 54.840 -0.110 0.000 0.818 5 L CB 1.201 43.223 42.059 -0.061 0.000 1.259 5 L HN 0.633 nan 8.230 nan 0.000 0.418 6 Y N 0.520 120.928 120.300 0.181 0.000 2.409 6 Y HA 0.253 4.811 4.550 0.014 0.000 0.339 6 Y C 1.121 177.107 175.900 0.143 0.000 1.033 6 Y CA -0.736 57.477 58.100 0.188 0.000 1.094 6 Y CB 1.638 40.204 38.460 0.176 0.000 1.210 6 Y HN 0.578 nan 8.280 nan 0.000 0.456 7 E N 0.764 121.117 120.200 0.255 0.000 2.153 7 E HA -0.127 4.232 4.350 0.014 0.000 0.194 7 E C -0.471 176.218 176.600 0.148 0.000 0.988 7 E CA 1.085 57.587 56.400 0.171 0.000 0.811 7 E CB 0.206 29.979 29.700 0.121 0.000 0.746 7 E HN 0.626 nan 8.360 nan 0.000 0.466 8 D N -0.518 119.973 120.400 0.152 0.000 2.392 8 D HA 0.137 4.786 4.640 0.014 0.000 0.246 8 D C 0.015 176.317 176.300 0.003 0.000 1.013 8 D CA -0.569 53.473 54.000 0.070 0.000 0.993 8 D CB 1.047 41.880 40.800 0.056 0.000 1.219 8 D HN -0.000 nan 8.370 nan 0.000 0.538 9 R N -0.849 119.613 120.500 -0.064 0.000 2.637 9 R HA 0.437 4.786 4.340 0.014 0.000 0.269 9 R C 0.657 176.798 176.300 -0.265 0.000 1.089 9 R CA 0.148 56.145 56.100 -0.173 0.000 1.177 9 R CB 0.133 30.332 30.300 -0.168 0.000 1.091 9 R HN 0.502 nan 8.270 nan 0.000 0.540 10 G N 1.507 110.013 108.800 -0.490 0.000 2.273 10 G HA2 -0.281 3.688 3.960 0.014 0.000 0.280 10 G HA3 -0.281 3.688 3.960 0.014 0.000 0.280 10 G C -0.050 174.566 174.900 -0.474 0.000 1.047 10 G CA 0.242 45.012 45.100 -0.550 0.000 0.869 10 G HN 0.782 nan 8.290 nan 0.000 0.502 11 F N -2.941 116.817 119.950 -0.320 0.000 3.071 11 F HA -0.204 4.332 4.527 0.014 0.000 0.295 11 F C 0.851 176.285 175.800 -0.609 0.000 0.919 11 F CA 1.361 58.853 58.000 -0.846 0.000 1.050 11 F CB -2.148 36.373 39.000 -0.798 0.000 1.040 11 F HN 0.588 nan 8.300 nan 0.000 0.692 12 Q N -0.092 119.620 119.800 -0.147 0.000 2.495 12 Q HA 0.756 5.105 4.340 0.014 0.000 0.283 12 Q C 0.846 176.979 176.000 0.222 0.000 1.097 12 Q CA -0.486 55.353 55.803 0.060 0.000 0.836 12 Q CB 2.453 31.202 28.738 0.017 0.000 1.426 12 Q HN 0.542 nan 8.270 nan 0.000 0.459 13 G N 1.136 110.059 108.800 0.206 0.000 2.741 13 G HA2 -0.284 3.684 3.960 0.014 0.000 0.222 13 G HA3 -0.284 3.684 3.960 0.014 0.000 0.222 13 G C -0.546 174.520 174.900 0.276 0.000 1.364 13 G CA -0.068 45.150 45.100 0.196 0.000 0.866 13 G HN 0.690 nan 8.290 nan 0.000 0.555 14 R N 0.879 121.484 120.500 0.175 0.000 2.585 14 R HA 0.372 4.721 4.340 0.014 0.000 0.275 14 R C 0.977 177.364 176.300 0.144 0.000 1.018 14 R CA 0.660 56.822 56.100 0.103 0.000 1.072 14 R CB 0.059 30.379 30.300 0.033 0.000 0.953 14 R HN 0.955 nan 8.270 nan 0.000 0.419 15 H N 1.686 120.782 119.070 0.042 0.000 2.908 15 H HA 0.435 5.000 4.556 0.015 0.000 0.350 15 H C -1.736 173.598 175.328 0.009 0.000 1.217 15 H CA -0.880 55.100 56.048 -0.114 0.000 1.168 15 H CB 1.390 30.858 29.762 -0.489 0.000 1.891 15 H HN 0.631 nan 8.280 nan 0.000 0.566 16 Y N -0.053 120.185 120.300 -0.104 0.000 2.480 16 Y HA 0.254 4.813 4.550 0.015 0.000 0.329 16 Y C -1.337 174.476 175.900 -0.145 0.000 1.127 16 Y CA -0.750 57.277 58.100 -0.121 0.000 1.037 16 Y CB 2.106 40.491 38.460 -0.125 0.000 1.320 16 Y HN 0.891 nan 8.280 nan 0.000 0.446 17 E N 5.139 124.917 120.200 -0.703 0.000 2.158 17 E HA 0.622 4.981 4.350 0.014 0.000 0.271 17 E C -1.467 174.719 176.600 -0.691 0.000 0.911 17 E CA -0.490 55.587 56.400 -0.538 0.000 0.767 17 E CB 0.913 30.425 29.700 -0.312 0.000 1.120 17 E HN 0.732 nan 8.360 nan 0.000 0.405 18 C N 2.274 121.308 119.300 -0.444 0.000 2.529 18 C HA 0.488 4.957 4.460 0.014 0.000 0.329 18 C C 0.919 175.910 174.990 0.002 0.000 1.194 18 C CA -0.487 58.410 59.018 -0.201 0.000 1.779 18 C CB 1.587 29.282 27.740 -0.074 0.000 2.322 18 C HN 0.795 nan 8.230 nan 0.000 0.500 19 S N -0.090 115.736 115.700 0.209 0.000 2.817 19 S HA 0.250 4.729 4.470 0.014 0.000 0.262 19 S C 0.142 174.914 174.600 0.286 0.000 1.051 19 S CA 0.088 58.461 58.200 0.289 0.000 1.185 19 S CB 0.133 63.396 63.200 0.104 0.000 1.152 19 S HN 0.985 nan 8.310 nan 0.000 0.653 20 S N 0.308 116.203 115.700 0.324 0.000 2.656 20 S HA 0.565 5.044 4.470 0.014 0.000 0.273 20 S C -1.982 172.774 174.600 0.259 0.000 1.168 20 S CA -0.923 57.381 58.200 0.172 0.000 0.817 20 S CB 0.795 64.051 63.200 0.094 0.000 1.146 20 S HN -0.026 nan 8.310 nan 0.000 0.475 21 D N 1.125 121.621 120.400 0.160 0.000 2.472 21 D HA 0.217 4.866 4.640 0.014 0.000 0.237 21 D C -0.417 176.082 176.300 0.331 0.000 1.141 21 D CA 1.028 55.184 54.000 0.259 0.000 0.875 21 D CB -0.066 40.828 40.800 0.157 0.000 1.192 21 D HN 0.701 nan 8.370 nan 0.000 0.450 22 H N 1.351 120.627 119.070 0.343 0.000 2.970 22 H HA 0.218 4.782 4.556 0.014 0.000 0.315 22 H C -1.859 173.559 175.328 0.150 0.000 0.992 22 H CA -1.696 54.499 56.048 0.246 0.000 1.363 22 H CB 1.901 31.810 29.762 0.245 0.000 1.532 22 H HN 0.133 nan 8.280 nan 0.000 0.514 23 P HA 0.002 nan 4.420 nan 0.000 0.241 23 P C -0.338 176.899 177.300 -0.104 0.000 1.191 23 P CA 0.546 63.497 63.100 -0.249 0.000 0.771 23 P CB 0.442 32.015 31.700 -0.212 0.000 0.929 24 N N 0.008 118.813 118.700 0.174 0.000 2.701 24 N HA 0.171 4.920 4.740 0.014 0.000 0.258 24 N C 0.075 175.698 175.510 0.188 0.000 1.262 24 N CA -0.216 52.907 53.050 0.122 0.000 0.780 24 N CB 0.080 38.608 38.487 0.068 0.000 1.380 24 N HN -0.239 nan 8.380 nan 0.000 0.548 25 L N 1.717 122.957 121.223 0.028 0.000 2.567 25 L HA 0.155 4.503 4.340 0.014 0.000 0.225 25 L C 1.891 178.709 176.870 -0.086 0.000 1.119 25 L CA 0.349 55.124 54.840 -0.108 0.000 0.871 25 L CB 0.090 42.065 42.059 -0.139 0.000 1.036 25 L HN 0.536 nan 8.230 nan 0.000 0.459 26 Q N 0.490 120.247 119.800 -0.072 0.000 2.135 26 Q HA -0.197 4.151 4.340 0.014 0.000 0.204 26 Q C -0.580 175.291 176.000 -0.214 0.000 0.981 26 Q CA 1.535 57.272 55.803 -0.110 0.000 0.856 26 Q CB -0.977 27.714 28.738 -0.079 0.000 0.902 26 Q HN 0.437 nan 8.270 nan 0.000 0.425 27 P HA -0.130 nan 4.420 nan 0.000 0.234 27 P C -0.130 176.688 177.300 -0.803 0.000 1.167 27 P CA 1.185 63.907 63.100 -0.630 0.000 0.763 27 P CB 0.036 31.238 31.700 -0.828 0.000 0.835 28 Y N -2.760 117.333 120.300 -0.345 0.000 2.426 28 Y HA 0.452 5.011 4.550 0.015 0.000 0.249 28 Y C 0.528 176.211 175.900 -0.362 0.000 1.103 28 Y CA -0.385 57.414 58.100 -0.503 0.000 1.256 28 Y CB 0.744 38.452 38.460 -1.254 0.000 1.208 28 Y HN -0.227 nan 8.280 nan 0.000 0.519 29 L N -0.244 120.887 121.223 -0.153 0.000 2.588 29 L HA 0.299 4.648 4.340 0.014 0.000 0.263 29 L C 0.508 177.345 176.870 -0.054 0.000 0.935 29 L CA -0.287 54.510 54.840 -0.072 0.000 0.891 29 L CB 1.859 43.886 42.059 -0.052 0.000 1.318 29 L HN -0.072 nan 8.230 nan 0.000 0.409 30 S N 3.692 119.376 115.700 -0.027 0.000 2.540 30 S HA 0.403 4.882 4.470 0.014 0.000 0.218 30 S C 0.352 174.958 174.600 0.008 0.000 0.977 30 S CA 0.113 58.301 58.200 -0.020 0.000 0.918 30 S CB 0.008 63.195 63.200 -0.022 0.000 0.806 30 S HN 0.715 nan 8.310 nan 0.000 0.496 31 R N -1.355 119.163 120.500 0.031 0.000 2.774 31 R HA 0.606 4.955 4.340 0.014 0.000 0.279 31 R C -2.207 174.150 176.300 0.094 0.000 1.022 31 R CA -0.852 55.282 56.100 0.056 0.000 0.855 31 R CB 0.599 30.932 30.300 0.054 0.000 1.279 31 R HN 0.170 nan 8.270 nan 0.000 0.485 32 C N 1.602 120.986 119.300 0.139 0.000 2.599 32 C HA 0.540 5.009 4.460 0.014 0.000 0.354 32 C C -0.559 174.630 174.990 0.332 0.000 1.092 32 C CA -0.486 58.667 59.018 0.224 0.000 1.280 32 C CB 0.934 28.798 27.740 0.207 0.000 1.829 32 C HN 0.928 nan 8.230 nan 0.000 0.454 33 N N 1.904 120.775 118.700 0.286 0.000 2.181 33 N HA 0.146 4.894 4.740 0.014 0.000 0.207 33 N C -0.135 175.447 175.510 0.119 0.000 1.182 33 N CA 0.487 53.657 53.050 0.199 0.000 0.893 33 N CB 1.004 39.545 38.487 0.090 0.000 1.032 33 N HN 0.897 nan 8.380 nan 0.000 0.513 34 S N -0.585 115.289 115.700 0.291 0.000 2.587 34 S HA 0.814 5.293 4.470 0.014 0.000 0.269 34 S C -1.590 173.346 174.600 0.560 0.000 1.154 34 S CA -0.805 57.550 58.200 0.258 0.000 0.824 34 S CB 2.490 65.490 63.200 -0.334 0.000 1.118 34 S HN 0.096 nan 8.310 nan 0.000 0.462 35 A N 0.762 123.980 122.820 0.663 0.000 2.547 35 A HA 0.853 5.182 4.320 0.014 0.000 0.297 35 A C -0.826 177.131 177.584 0.622 0.000 1.056 35 A CA -0.666 51.688 52.037 0.528 0.000 0.688 35 A CB 1.754 20.824 19.000 0.116 0.000 1.282 35 A HN 1.009 nan 8.150 nan 0.000 0.400 36 S N 0.542 116.487 115.700 0.409 0.000 2.605 36 S HA 0.510 4.989 4.470 0.014 0.000 0.308 36 S C -0.661 173.986 174.600 0.078 0.000 1.113 36 S CA -0.425 57.927 58.200 0.254 0.000 1.049 36 S CB 1.524 64.792 63.200 0.113 0.000 1.001 36 S HN 0.749 nan 8.310 nan 0.000 0.480 37 V N 4.098 124.078 119.914 0.111 0.000 2.339 37 V HA 0.149 4.278 4.120 0.014 0.000 0.261 37 V C 1.298 177.424 176.094 0.055 0.000 1.058 37 V CA -0.173 62.155 62.300 0.047 0.000 0.897 37 V CB 0.930 32.842 31.823 0.148 0.000 1.052 37 V HN 0.982 nan 8.190 nan 0.000 0.480 38 D N 3.417 123.834 120.400 0.029 0.000 2.162 38 D HA -0.031 4.617 4.640 0.014 0.000 0.203 38 D C 0.588 176.932 176.300 0.073 0.000 0.967 38 D CA 1.182 55.201 54.000 0.032 0.000 0.840 38 D CB 0.786 41.592 40.800 0.009 0.000 0.972 38 D HN 0.657 nan 8.370 nan 0.000 0.482 39 S N -1.847 113.940 115.700 0.145 0.000 2.565 39 S HA 0.572 5.051 4.470 0.014 0.000 0.269 39 S C 0.021 174.786 174.600 0.275 0.000 1.153 39 S CA -0.366 57.928 58.200 0.157 0.000 0.835 39 S CB 1.830 65.092 63.200 0.103 0.000 1.122 39 S HN 0.519 nan 8.310 nan 0.000 0.462 40 G N -0.363 108.533 108.800 0.159 0.000 2.796 40 G HA2 -0.014 3.954 3.960 0.014 0.000 0.571 40 G HA3 -0.014 3.954 3.960 0.014 0.000 0.571 40 G C -0.465 174.477 174.900 0.071 0.000 1.370 40 G CA -0.463 44.675 45.100 0.063 0.000 0.856 40 G HN 1.591 nan 8.290 nan 0.000 0.538 41 C N -0.408 118.815 119.300 -0.129 0.000 2.408 41 C HA 0.830 5.299 4.460 0.014 0.000 0.321 41 C C -0.324 174.510 174.990 -0.260 0.000 1.245 41 C CA -0.421 58.561 59.018 -0.061 0.000 1.523 41 C CB 0.555 28.375 27.740 0.135 0.000 2.178 41 C HN 0.616 nan 8.230 nan 0.000 0.488 42 W N 2.424 123.695 121.300 -0.048 0.000 2.864 42 W HA 0.727 5.397 4.660 0.016 0.000 0.343 42 W C -0.225 176.308 176.519 0.024 0.000 1.109 42 W CA -0.767 56.572 57.345 -0.009 0.000 1.192 42 W CB 1.298 30.710 29.460 -0.079 0.000 1.426 42 W HN 0.305 nan 8.180 nan 0.000 0.529 43 M N 2.936 122.703 119.600 0.279 0.000 2.190 43 M HA 0.520 5.009 4.480 0.014 0.000 0.312 43 M C -1.447 174.883 176.300 0.050 0.000 0.990 43 M CA -0.292 55.074 55.300 0.110 0.000 0.927 43 M CB 0.901 33.528 32.600 0.045 0.000 1.571 43 M HN 0.277 nan 8.290 nan 0.000 0.427 44 L N 4.727 125.882 121.223 -0.114 0.000 2.334 44 L HA 0.550 4.899 4.340 0.014 0.000 0.275 44 L C -1.362 175.417 176.870 -0.151 0.000 1.036 44 L CA -0.817 53.994 54.840 -0.049 0.000 0.807 44 L CB 1.266 43.191 42.059 -0.224 0.000 1.231 44 L HN 0.605 nan 8.230 nan 0.000 0.438 45 Y N -0.106 120.285 120.300 0.150 0.000 2.425 45 Y HA 0.126 4.685 4.550 0.014 0.000 0.344 45 Y C 0.910 176.900 175.900 0.150 0.000 0.969 45 Y CA -0.682 57.511 58.100 0.155 0.000 1.052 45 Y CB 1.843 40.407 38.460 0.173 0.000 1.215 45 Y HN 0.629 nan 8.280 nan 0.000 0.451 46 E N 1.209 121.588 120.200 0.299 0.000 2.204 46 E HA -0.112 4.247 4.350 0.014 0.000 0.194 46 E C -0.243 176.457 176.600 0.168 0.000 0.989 46 E CA 1.018 57.558 56.400 0.233 0.000 0.824 46 E CB 0.410 30.250 29.700 0.235 0.000 0.756 46 E HN 0.568 nan 8.360 nan 0.000 0.477 47 Q N 0.235 120.138 119.800 0.171 0.000 2.445 47 Q HA 0.434 4.782 4.340 0.014 0.000 0.281 47 Q C -2.476 173.556 176.000 0.052 0.000 1.101 47 Q CA -2.475 53.386 55.803 0.097 0.000 0.833 47 Q CB 1.545 30.332 28.738 0.082 0.000 1.416 47 Q HN 0.042 nan 8.270 nan 0.000 0.451 48 P HA 0.069 nan 4.420 nan 0.000 0.273 48 P C -0.103 177.079 177.300 -0.197 0.000 1.250 48 P CA -0.058 62.990 63.100 -0.087 0.000 0.793 48 P CB 0.340 32.002 31.700 -0.063 0.000 1.011 49 N N -0.120 118.333 118.700 -0.411 0.000 2.735 49 N HA -0.242 4.506 4.740 0.014 0.000 0.248 49 N C -1.042 174.179 175.510 -0.481 0.000 1.083 49 N CA 0.634 53.364 53.050 -0.533 0.000 0.703 49 N CB -2.176 36.189 38.487 -0.203 0.000 1.005 49 N HN 0.428 nan 8.380 nan 0.000 0.550 50 Y N -2.861 117.261 120.300 -0.298 0.000 3.305 50 Y HA -0.247 4.312 4.550 0.016 0.000 0.209 50 Y C 0.718 176.405 175.900 -0.354 0.000 1.354 50 Y CA 0.867 58.480 58.100 -0.811 0.000 1.392 50 Y CB -2.080 35.950 38.460 -0.718 0.000 1.446 50 Y HN 0.326 nan 8.280 nan 0.000 0.553 51 S N -0.748 114.965 115.700 0.021 0.000 2.634 51 S HA 0.854 5.332 4.470 0.014 0.000 0.296 51 S C 0.524 175.268 174.600 0.241 0.000 1.104 51 S CA 0.495 58.777 58.200 0.136 0.000 0.920 51 S CB 1.927 65.159 63.200 0.054 0.000 1.111 51 S HN 1.805 nan 8.310 nan 0.000 0.493 52 G N -0.026 108.899 108.800 0.207 0.000 2.584 52 G HA2 0.158 4.127 3.960 0.014 0.000 0.229 52 G HA3 0.158 4.127 3.960 0.014 0.000 0.229 52 G C 0.062 175.068 174.900 0.175 0.000 1.320 52 G CA -0.327 44.882 45.100 0.180 0.000 0.891 52 G HN 1.825 nan 8.290 nan 0.000 0.573 53 L N -0.435 120.856 121.223 0.114 0.000 2.461 53 L HA 0.700 5.049 4.340 0.014 0.000 0.272 53 L C 0.891 177.606 176.870 -0.257 0.000 1.197 53 L CA 1.036 55.842 54.840 -0.057 0.000 0.836 53 L CB -0.283 41.780 42.059 0.006 0.000 1.105 53 L HN 0.905 nan 8.230 nan 0.000 0.477 54 Q N 1.198 120.637 119.800 -0.602 0.000 2.342 54 Q HA 0.761 5.110 4.340 0.014 0.000 0.267 54 Q C -1.938 173.459 176.000 -1.005 0.000 1.038 54 Q CA -0.514 54.856 55.803 -0.721 0.000 0.832 54 Q CB 2.463 30.892 28.738 -0.514 0.000 1.323 54 Q HN 0.758 nan 8.270 nan 0.000 0.448 55 Y N 0.700 120.892 120.300 -0.180 0.000 2.386 55 Y HA 0.358 4.916 4.550 0.013 0.000 0.334 55 Y C -0.965 174.913 175.900 -0.037 0.000 1.002 55 Y CA -0.966 57.102 58.100 -0.053 0.000 1.068 55 Y CB 1.272 39.739 38.460 0.011 0.000 1.203 55 Y HN 0.584 nan 8.280 nan 0.000 0.443 56 F N 4.642 124.604 119.950 0.020 0.000 2.410 56 F HA 0.694 5.226 4.527 0.009 0.000 0.348 56 F C -1.456 174.383 175.800 0.066 0.000 1.106 56 F CA -1.086 56.928 58.000 0.022 0.000 1.163 56 F CB 0.408 39.434 39.000 0.043 0.000 1.129 56 F HN 0.342 nan 8.300 nan 0.000 0.516 57 L N 5.833 126.720 121.223 -0.560 0.000 2.431 57 L HA 0.845 5.193 4.340 0.014 0.000 0.266 57 L C -0.031 176.524 176.870 -0.525 0.000 0.978 57 L CA -0.371 54.182 54.840 -0.478 0.000 0.822 57 L CB 1.675 43.453 42.059 -0.469 0.000 1.310 57 L HN 0.746 nan 8.230 nan 0.000 0.409 58 R N 1.318 121.683 120.500 -0.226 0.000 2.950 58 R HA 0.832 5.181 4.340 0.014 0.000 0.253 58 R C -0.286 176.078 176.300 0.106 0.000 1.168 58 R CA -0.824 55.192 56.100 -0.140 0.000 1.014 58 R CB 0.564 30.768 30.300 -0.160 0.000 1.228 58 R HN 0.721 nan 8.270 nan 0.000 0.487 59 R N 0.050 120.604 120.500 0.090 0.000 2.523 59 R HA 0.390 4.739 4.340 0.014 0.000 0.281 59 R C 0.436 176.766 176.300 0.050 0.000 0.969 59 R CA 1.856 58.009 56.100 0.090 0.000 1.093 59 R CB -0.404 29.931 30.300 0.060 0.000 0.917 59 R HN 1.570 nan 8.270 nan 0.000 0.408 60 G N 2.434 111.254 108.800 0.034 0.000 2.369 60 G HA2 0.066 4.035 3.960 0.014 0.000 0.293 60 G HA3 0.066 4.035 3.960 0.014 0.000 0.293 60 G C -1.971 172.876 174.900 -0.088 0.000 1.301 60 G CA -0.716 44.327 45.100 -0.094 0.000 0.913 60 G HN 0.591 nan 8.290 nan 0.000 0.540 61 D N -0.320 119.939 120.400 -0.234 0.000 2.481 61 D HA 0.562 5.210 4.640 0.014 0.000 0.244 61 D C -1.390 174.822 176.300 -0.147 0.000 1.057 61 D CA -0.033 53.946 54.000 -0.036 0.000 0.848 61 D CB 2.157 42.910 40.800 -0.078 0.000 1.388 61 D HN 0.313 nan 8.370 nan 0.000 0.475 62 Y N 0.312 120.868 120.300 0.426 0.000 2.402 62 Y HA 0.358 4.915 4.550 0.012 0.000 0.325 62 Y C 0.849 176.796 175.900 0.078 0.000 1.009 62 Y CA -0.749 57.525 58.100 0.291 0.000 1.278 62 Y CB 1.811 40.550 38.460 0.464 0.000 1.105 62 Y HN 0.536 nan 8.280 nan 0.000 0.476 63 A N 1.475 124.280 122.820 -0.025 0.000 2.066 63 A HA 0.028 4.357 4.320 0.014 0.000 0.218 63 A C 0.148 177.498 177.584 -0.390 0.000 1.157 63 A CA 1.459 53.213 52.037 -0.473 0.000 0.670 63 A CB -0.343 18.516 19.000 -0.236 0.000 0.804 63 A HN 0.753 nan 8.150 nan 0.000 0.453 64 D N -4.181 116.046 120.400 -0.287 0.000 2.570 64 D HA 0.241 4.890 4.640 0.014 0.000 0.244 64 D C 0.711 176.590 176.300 -0.701 0.000 1.178 64 D CA -0.172 53.575 54.000 -0.422 0.000 0.881 64 D CB -0.001 40.539 40.800 -0.434 0.000 1.453 64 D HN 0.290 nan 8.370 nan 0.000 0.447 65 H N 0.024 118.557 119.070 -0.895 0.000 2.457 65 H HA -0.179 4.385 4.556 0.014 0.000 0.297 65 H C 0.854 175.368 175.328 -1.356 0.000 1.092 65 H CA 1.359 56.384 56.048 -1.705 0.000 1.309 65 H CB -0.053 29.117 29.762 -0.985 0.000 1.382 65 H HN 0.464 nan 8.280 nan 0.000 0.535 66 Q N 1.169 120.505 119.800 -0.773 0.000 2.226 66 Q HA -0.183 4.166 4.340 0.014 0.000 0.204 66 Q C 2.044 177.871 176.000 -0.288 0.000 0.975 66 Q CA 1.274 56.821 55.803 -0.425 0.000 0.866 66 Q CB -0.469 28.071 28.738 -0.331 0.000 0.915 66 Q HN 0.536 nan 8.270 nan 0.000 0.440 67 Q N 0.614 120.253 119.800 -0.269 0.000 2.226 67 Q HA -0.140 4.209 4.340 0.014 0.000 0.204 67 Q C 1.070 177.253 176.000 0.305 0.000 0.975 67 Q CA 1.747 57.569 55.803 0.032 0.000 0.866 67 Q CB -0.123 28.701 28.738 0.143 0.000 0.915 67 Q HN 0.693 nan 8.270 nan 0.000 0.440 68 W N -1.830 119.553 121.300 0.139 0.000 3.388 68 W HA 0.338 5.006 4.660 0.014 0.000 0.324 68 W C -0.307 176.231 176.519 0.032 0.000 1.250 68 W CA -0.375 56.978 57.345 0.013 0.000 1.809 68 W CB 0.132 29.415 29.460 -0.296 0.000 1.083 68 W HN -0.037 nan 8.180 nan 0.000 0.685 69 M N 0.164 119.791 119.600 0.046 0.000 2.899 69 M HA -0.153 4.336 4.480 0.014 0.000 0.195 69 M C 0.708 176.934 176.300 -0.124 0.000 0.603 69 M CA 1.103 56.434 55.300 0.052 0.000 0.712 69 M CB -2.793 29.971 32.600 0.273 0.000 2.569 69 M HN 0.369 nan 8.290 nan 0.000 0.406 70 G N 0.496 108.946 108.800 -0.582 0.000 2.614 70 G HA2 0.407 4.376 3.960 0.014 0.000 0.239 70 G HA3 0.407 4.376 3.960 0.014 0.000 0.239 70 G C 0.814 175.588 174.900 -0.211 0.000 1.240 70 G CA -0.442 44.190 45.100 -0.781 0.000 0.842 70 G HN 0.406 nan 8.290 nan 0.000 0.584 71 L N 0.740 121.901 121.223 -0.103 0.000 2.693 71 L HA 0.272 4.621 4.340 0.014 0.000 0.235 71 L C 1.263 178.050 176.870 -0.140 0.000 1.127 71 L CA 0.304 55.140 54.840 -0.006 0.000 0.914 71 L CB 0.001 42.102 42.059 0.070 0.000 1.193 71 L HN 0.631 nan 8.230 nan 0.000 0.502 72 S N -2.461 112.991 115.700 -0.414 0.000 2.705 72 S HA 0.317 4.796 4.470 0.014 0.000 0.280 72 S C -0.301 173.811 174.600 -0.813 0.000 1.174 72 S CA -0.314 57.580 58.200 -0.511 0.000 0.823 72 S CB 1.324 64.432 63.200 -0.153 0.000 1.162 72 S HN 0.123 nan 8.310 nan 0.000 0.487 73 D N -0.212 119.947 120.400 -0.401 0.000 2.342 73 D HA 0.165 4.814 4.640 0.014 0.000 0.221 73 D C 0.206 176.510 176.300 0.006 0.000 1.101 73 D CA -0.132 53.781 54.000 -0.145 0.000 0.837 73 D CB -0.065 40.740 40.800 0.010 0.000 0.938 73 D HN 0.299 nan 8.370 nan 0.000 0.508 74 S N 0.264 115.964 115.700 -0.000 0.000 2.405 74 S HA 0.379 4.858 4.470 0.014 0.000 0.291 74 S C -0.619 174.045 174.600 0.106 0.000 1.137 74 S CA -0.516 57.717 58.200 0.054 0.000 1.061 74 S CB 0.095 63.327 63.200 0.054 0.000 1.001 74 S HN 0.086 nan 8.310 nan 0.000 0.507 75 V N 6.752 126.727 119.914 0.101 0.000 2.443 75 V HA 0.515 4.643 4.120 0.014 0.000 0.293 75 V C 0.352 176.488 176.094 0.071 0.000 1.021 75 V CA -0.686 61.672 62.300 0.098 0.000 0.848 75 V CB 1.685 33.534 31.823 0.043 0.000 0.998 75 V HN 0.832 nan 8.190 nan 0.000 0.424 76 R N 1.789 122.344 120.500 0.092 0.000 2.521 76 R HA 0.333 4.682 4.340 0.014 0.000 0.289 76 R C 0.222 176.549 176.300 0.045 0.000 0.936 76 R CA 0.455 56.585 56.100 0.050 0.000 1.089 76 R CB 1.161 31.485 30.300 0.041 0.000 1.348 76 R HN 0.844 nan 8.270 nan 0.000 0.536 77 S N -1.247 114.521 115.700 0.114 0.000 2.565 77 S HA 0.687 5.166 4.470 0.014 0.000 0.269 77 S C -0.797 174.024 174.600 0.368 0.000 1.153 77 S CA -0.926 57.351 58.200 0.129 0.000 0.835 77 S CB 1.608 64.700 63.200 -0.180 0.000 1.122 77 S HN 0.222 nan 8.310 nan 0.000 0.462 78 C N 0.090 119.682 119.300 0.486 0.000 3.173 78 C HA 0.897 5.366 4.460 0.014 0.000 0.310 78 C C -0.907 174.470 174.990 0.645 0.000 1.306 78 C CA -0.760 58.613 59.018 0.591 0.000 1.426 78 C CB 1.069 29.064 27.740 0.424 0.000 1.800 78 C HN 1.178 nan 8.230 nan 0.000 0.470 79 R N 0.982 121.809 120.500 0.545 0.000 2.513 79 R HA 0.660 5.009 4.340 0.014 0.000 0.301 79 R C -1.333 174.996 176.300 0.049 0.000 0.968 79 R CA -0.711 55.549 56.100 0.266 0.000 0.872 79 R CB 1.702 32.126 30.300 0.207 0.000 1.177 79 R HN 0.856 nan 8.270 nan 0.000 0.444 80 L N 6.306 127.335 121.223 -0.324 0.000 2.325 80 L HA 0.340 4.689 4.340 0.014 0.000 0.284 80 L C -0.661 175.963 176.870 -0.410 0.000 1.089 80 L CA 0.282 54.587 54.840 -0.892 0.000 0.836 80 L CB 0.375 41.816 42.059 -1.030 0.000 1.184 80 L HN 0.548 nan 8.230 nan 0.000 0.444 81 I N 7.925 128.304 120.570 -0.319 0.000 2.556 81 I HA 0.199 4.378 4.170 0.014 0.000 0.284 81 I C -1.638 174.412 176.117 -0.112 0.000 1.114 81 I CA -1.590 59.638 61.300 -0.121 0.000 1.418 81 I CB 0.412 38.411 38.000 -0.001 0.000 1.394 81 I HN 0.566 nan 8.210 nan 0.000 0.552 82 P HA 0.009 nan 4.420 nan 0.000 0.271 82 P C -0.583 176.712 177.300 -0.009 0.000 1.220 82 P CA -0.036 63.042 63.100 -0.036 0.000 0.768 82 P CB 0.357 32.037 31.700 -0.034 0.000 0.848 83 H N 1.776 120.807 119.070 -0.065 0.000 2.972 83 H HA 0.232 4.790 4.556 0.004 0.000 0.343 83 H C -0.221 175.059 175.328 -0.080 0.000 1.054 83 H CA 0.993 57.010 56.048 -0.051 0.000 1.412 83 H CB 0.378 30.113 29.762 -0.044 0.000 1.385 83 H HN 0.316 nan 8.280 nan 0.000 0.600 84 S N 1.949 117.184 115.700 -0.775 0.000 2.564 84 S HA 0.482 4.960 4.470 0.014 0.000 0.274 84 S C 0.960 175.106 174.600 -0.756 0.000 1.124 84 S CA -0.226 57.566 58.200 -0.680 0.000 0.869 84 S CB 1.365 64.178 63.200 -0.646 0.000 1.105 84 S HN 0.919 nan 8.310 nan 0.000 0.472 85 G N 1.103 109.665 108.800 -0.398 0.000 2.662 85 G HA2 0.280 4.249 3.960 0.014 0.000 0.212 85 G HA3 0.280 4.249 3.960 0.014 0.000 0.212 85 G C 0.257 175.094 174.900 -0.105 0.000 1.141 85 G CA 0.600 45.600 45.100 -0.166 0.000 0.797 85 G HN 1.138 nan 8.290 nan 0.000 0.531 86 S N -0.998 114.593 115.700 -0.182 0.000 2.595 86 S HA 0.716 5.195 4.470 0.014 0.000 0.281 86 S C -1.540 172.924 174.600 -0.225 0.000 1.117 86 S CA -0.880 57.273 58.200 -0.078 0.000 0.873 86 S CB 2.423 65.609 63.200 -0.024 0.000 1.108 86 S HN 0.196 nan 8.310 nan 0.000 0.477 87 H N -0.078 118.990 119.070 -0.004 0.000 2.865 87 H HA 0.796 5.351 4.556 -0.002 0.000 0.362 87 H C -0.504 175.028 175.328 0.341 0.000 1.114 87 H CA -0.450 55.660 56.048 0.103 0.000 1.208 87 H CB 1.789 31.376 29.762 -0.291 0.000 1.727 87 H HN 0.787 nan 8.280 nan 0.000 0.534 88 R N 3.134 123.984 120.500 0.583 0.000 2.522 88 R HA 0.566 4.915 4.340 0.014 0.000 0.273 88 R C -2.014 174.399 176.300 0.188 0.000 1.133 88 R CA -0.516 55.803 56.100 0.366 0.000 0.969 88 R CB 1.644 32.049 30.300 0.174 0.000 1.235 88 R HN 0.719 nan 8.270 nan 0.000 0.433 89 I N 3.296 123.823 120.570 -0.071 0.000 2.722 89 I HA 0.535 4.714 4.170 0.014 0.000 0.295 89 I C -1.278 174.676 176.117 -0.271 0.000 1.161 89 I CA -1.038 60.061 61.300 -0.336 0.000 1.032 89 I CB 2.169 39.534 38.000 -1.057 0.000 1.244 89 I HN 0.687 nan 8.210 nan 0.000 0.421 90 R N 6.838 127.189 120.500 -0.247 0.000 2.494 90 R HA 0.680 5.029 4.340 0.014 0.000 0.305 90 R C -1.483 174.570 176.300 -0.413 0.000 0.959 90 R CA -0.676 55.215 56.100 -0.347 0.000 0.864 90 R CB 2.042 32.135 30.300 -0.345 0.000 1.159 90 R HN 0.471 nan 8.270 nan 0.000 0.446 91 L N 3.280 124.190 121.223 -0.521 0.000 2.317 91 L HA 0.545 4.894 4.340 0.014 0.000 0.281 91 L C -0.888 175.682 176.870 -0.500 0.000 1.024 91 L CA -0.912 53.685 54.840 -0.404 0.000 0.810 91 L CB 0.832 42.703 42.059 -0.314 0.000 1.240 91 L HN 0.492 nan 8.230 nan 0.000 0.427 92 Y N -0.064 120.255 120.300 0.032 0.000 2.485 92 Y HA 0.165 4.725 4.550 0.016 0.000 0.345 92 Y C 1.054 177.054 175.900 0.167 0.000 0.998 92 Y CA -0.674 57.492 58.100 0.110 0.000 1.059 92 Y CB 1.912 40.423 38.460 0.084 0.000 1.234 92 Y HN 0.633 nan 8.280 nan 0.000 0.461 93 E N 1.814 122.152 120.200 0.231 0.000 2.106 93 E HA -0.071 4.288 4.350 0.014 0.000 0.192 93 E C -0.143 176.491 176.600 0.058 0.000 0.984 93 E CA 1.038 57.370 56.400 -0.113 0.000 0.806 93 E CB 0.352 29.704 29.700 -0.580 0.000 0.750 93 E HN 0.625 nan 8.360 nan 0.000 0.458 94 R N 0.075 120.639 120.500 0.107 0.000 2.930 94 R HA 0.336 4.685 4.340 0.014 0.000 0.257 94 R C -0.598 175.781 176.300 0.132 0.000 1.107 94 R CA -0.896 55.246 56.100 0.070 0.000 0.999 94 R CB 0.827 31.102 30.300 -0.041 0.000 1.209 94 R HN -0.053 nan 8.270 nan 0.000 0.486 95 E N 1.065 121.316 120.200 0.085 0.000 2.458 95 E HA -0.099 4.260 4.350 0.014 0.000 0.264 95 E C -0.519 176.075 176.600 -0.009 0.000 1.097 95 E CA 0.816 57.257 56.400 0.069 0.000 0.973 95 E CB 0.157 29.867 29.700 0.017 0.000 0.963 95 E HN 0.420 nan 8.360 nan 0.000 0.451 96 D N -0.304 120.079 120.400 -0.027 0.000 2.837 96 D HA -0.318 4.331 4.640 0.014 0.000 0.230 96 D C -0.008 176.163 176.300 -0.215 0.000 1.152 96 D CA 1.463 55.407 54.000 -0.092 0.000 0.736 96 D CB -1.920 38.836 40.800 -0.075 0.000 1.084 96 D HN 0.828 nan 8.370 nan 0.000 0.429 97 Y N -2.674 117.411 120.300 -0.358 0.000 3.929 97 Y HA -0.381 4.178 4.550 0.014 0.000 0.225 97 Y C 0.789 176.299 175.900 -0.649 0.000 1.200 97 Y CA 1.625 59.127 58.100 -0.997 0.000 1.791 97 Y CB -2.624 35.313 38.460 -0.873 0.000 1.561 97 Y HN 0.424 nan 8.280 nan 0.000 0.657 98 R N 0.082 120.438 120.500 -0.241 0.000 2.797 98 R HA 0.788 5.137 4.340 0.014 0.000 0.251 98 R C 1.082 177.420 176.300 0.062 0.000 1.107 98 R CA -0.450 55.610 56.100 -0.067 0.000 1.084 98 R CB 1.621 31.890 30.300 -0.051 0.000 1.205 98 R HN 2.010 nan 8.270 nan 0.000 0.515 99 G N -0.784 108.053 108.800 0.062 0.000 2.584 99 G HA2 -0.190 3.778 3.960 0.014 0.000 0.229 99 G HA3 -0.190 3.778 3.960 0.014 0.000 0.229 99 G C -0.529 174.441 174.900 0.117 0.000 1.320 99 G CA -0.146 44.980 45.100 0.043 0.000 0.891 99 G HN 0.828 nan 8.290 nan 0.000 0.573 100 Q N -0.416 119.412 119.800 0.047 0.000 2.373 100 Q HA 0.681 5.029 4.340 0.014 0.000 0.255 100 Q C 0.553 176.757 176.000 0.340 0.000 0.980 100 Q CA 0.873 56.769 55.803 0.155 0.000 0.882 100 Q CB 0.944 29.737 28.738 0.091 0.000 1.249 100 Q HN 1.748 nan 8.270 nan 0.000 0.438 101 M N 2.208 121.968 119.600 0.267 0.000 2.518 101 M HA 0.820 5.309 4.480 0.014 0.000 0.300 101 M C -1.937 174.212 176.300 -0.252 0.000 1.175 101 M CA -1.053 54.192 55.300 -0.093 0.000 0.890 101 M CB 1.790 34.281 32.600 -0.183 0.000 1.710 101 M HN 0.875 nan 8.290 nan 0.000 0.453 102 I N 1.971 122.150 120.570 -0.651 0.000 2.769 102 I HA 0.688 4.867 4.170 0.014 0.000 0.298 102 I C -0.819 174.912 176.117 -0.644 0.000 1.128 102 I CA 0.064 60.964 61.300 -0.668 0.000 1.031 102 I CB 2.259 39.684 38.000 -0.958 0.000 1.235 102 I HN 0.858 nan 8.210 nan 0.000 0.423 103 E N 5.719 125.541 120.200 -0.631 0.000 2.256 103 E HA 0.727 5.086 4.350 0.014 0.000 0.267 103 E C -2.133 174.074 176.600 -0.656 0.000 0.892 103 E CA -0.402 55.702 56.400 -0.494 0.000 0.775 103 E CB 2.060 31.595 29.700 -0.275 0.000 1.207 103 E HN 0.445 nan 8.360 nan 0.000 0.420 104 F N 0.193 120.040 119.950 -0.172 0.000 2.576 104 F HA 0.589 5.121 4.527 0.008 0.000 0.313 104 F C 1.200 177.076 175.800 0.125 0.000 1.078 104 F CA -0.014 57.956 58.000 -0.049 0.000 0.921 104 F CB 3.445 42.385 39.000 -0.100 0.000 1.232 104 F HN 0.549 nan 8.300 nan 0.000 0.459 105 T N -3.339 111.465 114.554 0.416 0.000 3.087 105 T HA 0.318 4.677 4.350 0.014 0.000 0.283 105 T C -0.008 174.883 174.700 0.318 0.000 0.956 105 T CA -0.104 62.233 62.100 0.395 0.000 0.894 105 T CB 0.205 69.194 68.868 0.203 0.000 1.160 105 T HN 0.317 nan 8.240 nan 0.000 0.532 106 E N 1.649 122.059 120.200 0.350 0.000 2.299 106 E HA 0.502 4.860 4.350 0.014 0.000 0.260 106 E C -0.976 175.770 176.600 0.244 0.000 0.944 106 E CA -0.802 55.720 56.400 0.203 0.000 0.815 106 E CB 1.043 30.842 29.700 0.165 0.000 1.252 106 E HN 0.199 nan 8.360 nan 0.000 0.418 107 D N 0.309 120.761 120.400 0.086 0.000 2.419 107 D HA 0.014 4.663 4.640 0.014 0.000 0.236 107 D C -0.267 176.095 176.300 0.104 0.000 1.165 107 D CA 0.296 54.363 54.000 0.112 0.000 0.882 107 D CB 0.476 41.318 40.800 0.070 0.000 1.201 107 D HN 0.202 nan 8.370 nan 0.000 0.443 108 C N 2.238 121.542 119.300 0.007 0.000 2.455 108 C HA 0.260 4.729 4.460 0.014 0.000 0.321 108 C C 1.535 176.429 174.990 -0.160 0.000 1.102 108 C CA -0.350 58.585 59.018 -0.138 0.000 1.413 108 C CB -0.723 26.656 27.740 -0.601 0.000 1.952 108 C HN 0.612 nan 8.230 nan 0.000 0.428 109 S N 2.176 117.764 115.700 -0.188 0.000 2.507 109 S HA -0.018 4.461 4.470 0.014 0.000 0.235 109 S C 0.528 174.892 174.600 -0.393 0.000 0.988 109 S CA 0.459 58.336 58.200 -0.540 0.000 0.944 109 S CB -0.276 62.677 63.200 -0.412 0.000 0.762 109 S HN 1.014 nan 8.310 nan 0.000 0.526 110 C N 1.120 120.298 119.300 -0.203 0.000 2.982 110 C HA 0.490 4.958 4.460 0.014 0.000 0.372 110 C C 0.802 175.769 174.990 -0.039 0.000 1.061 110 C CA -1.002 57.943 59.018 -0.122 0.000 1.309 110 C CB 0.050 27.737 27.740 -0.088 0.000 1.766 110 C HN 0.486 nan 8.230 nan 0.000 0.504 111 L N 4.240 125.448 121.223 -0.025 0.000 2.093 111 L HA 0.010 4.359 4.340 0.014 0.000 0.208 111 L C 2.191 179.156 176.870 0.158 0.000 1.085 111 L CA 2.233 57.111 54.840 0.064 0.000 0.755 111 L CB -0.353 41.745 42.059 0.065 0.000 0.904 111 L HN 0.833 nan 8.230 nan 0.000 0.435 112 Q N -0.263 119.599 119.800 0.103 0.000 2.364 112 Q HA -0.122 4.227 4.340 0.014 0.000 0.207 112 Q C 1.407 177.453 176.000 0.077 0.000 0.970 112 Q CA 1.134 56.994 55.803 0.096 0.000 0.888 112 Q CB -0.337 28.428 28.738 0.044 0.000 0.951 112 Q HN 0.500 nan 8.270 nan 0.000 0.469 113 D N -0.576 119.866 120.400 0.070 0.000 2.378 113 D HA -0.034 4.615 4.640 0.014 0.000 0.227 113 D C 0.964 177.326 176.300 0.104 0.000 1.012 113 D CA 0.432 54.470 54.000 0.064 0.000 0.905 113 D CB 0.367 41.193 40.800 0.043 0.000 0.895 113 D HN 0.110 nan 8.370 nan 0.000 0.532 114 R N -1.788 118.814 120.500 0.170 0.000 2.556 114 R HA 0.223 4.572 4.340 0.014 0.000 0.276 114 R C 0.874 177.363 176.300 0.316 0.000 0.931 114 R CA -0.117 56.104 56.100 0.202 0.000 1.061 114 R CB 0.539 30.983 30.300 0.240 0.000 1.432 114 R HN 0.215 nan 8.270 nan 0.000 0.547 115 F N -0.065 119.948 119.950 0.106 0.000 2.244 115 F HA 0.216 4.754 4.527 0.018 0.000 0.272 115 F C 0.076 175.922 175.800 0.076 0.000 0.882 115 F CA -0.227 57.870 58.000 0.163 0.000 1.101 115 F CB 1.000 40.157 39.000 0.262 0.000 1.097 115 F HN -0.154 nan 8.300 nan 0.000 0.762 116 R N 0.127 120.590 120.500 -0.062 0.000 3.479 116 R HA -0.092 4.257 4.340 0.014 0.000 0.400 116 R C -2.021 173.507 176.300 -1.287 0.000 1.063 116 R CA 0.286 56.046 56.100 -0.567 0.000 0.920 116 R CB -2.052 27.915 30.300 -0.556 0.000 1.673 116 R HN 0.269 nan 8.270 nan 0.000 0.489 117 F N -1.076 118.815 119.950 -0.099 0.000 2.630 117 F HA 0.352 4.887 4.527 0.013 0.000 0.325 117 F C 0.968 176.805 175.800 0.060 0.000 1.184 117 F CA -1.072 56.899 58.000 -0.049 0.000 1.011 117 F CB 1.687 40.618 39.000 -0.115 0.000 1.268 117 F HN -0.234 nan 8.300 nan 0.000 0.480 118 N N 1.043 119.846 118.700 0.173 0.000 2.457 118 N HA -0.012 4.736 4.740 0.014 0.000 0.180 118 N C -0.414 175.192 175.510 0.161 0.000 1.050 118 N CA 0.751 53.884 53.050 0.138 0.000 0.906 118 N CB 0.227 38.762 38.487 0.080 0.000 0.968 118 N HN 0.651 nan 8.380 nan 0.000 0.445 119 E N -0.189 120.141 120.200 0.218 0.000 2.238 119 E HA 0.375 4.733 4.350 0.014 0.000 0.267 119 E C -0.756 175.972 176.600 0.214 0.000 0.887 119 E CA -0.668 55.817 56.400 0.143 0.000 0.769 119 E CB 2.203 31.965 29.700 0.104 0.000 1.187 119 E HN -0.104 nan 8.360 nan 0.000 0.416 120 I N 2.597 123.249 120.570 0.137 0.000 2.418 120 I HA 0.194 4.373 4.170 0.014 0.000 0.287 120 I C -0.032 176.227 176.117 0.237 0.000 1.008 120 I CA -0.384 61.051 61.300 0.224 0.000 1.104 120 I CB 1.095 39.194 38.000 0.165 0.000 1.264 120 I HN 0.700 nan 8.210 nan 0.000 0.438 121 H N 2.549 121.827 119.070 0.347 0.000 2.740 121 H HA 0.214 4.779 4.556 0.015 0.000 0.265 121 H C 0.384 175.941 175.328 0.381 0.000 0.978 121 H CA 0.162 56.425 56.048 0.358 0.000 1.198 121 H CB 0.776 30.670 29.762 0.220 0.000 1.467 121 H HN 0.645 nan 8.280 nan 0.000 0.511 122 S N 0.052 116.069 115.700 0.529 0.000 2.615 122 S HA 0.633 5.112 4.470 0.014 0.000 0.269 122 S C -1.692 173.203 174.600 0.493 0.000 1.161 122 S CA -0.978 57.528 58.200 0.509 0.000 0.817 122 S CB 2.008 65.371 63.200 0.270 0.000 1.131 122 S HN 0.192 nan 8.310 nan 0.000 0.467 123 L N -3.043 118.446 121.223 0.443 0.000 2.710 123 L HA 0.958 5.307 4.340 0.014 0.000 0.260 123 L C -0.867 176.175 176.870 0.286 0.000 0.993 123 L CA -0.596 54.406 54.840 0.270 0.000 0.877 123 L CB 0.999 42.978 42.059 -0.133 0.000 1.461 123 L HN 1.099 nan 8.230 nan 0.000 0.413 124 N N 0.269 119.087 118.700 0.196 0.000 2.399 124 N HA 0.713 5.462 4.740 0.014 0.000 0.284 124 N C -1.031 174.520 175.510 0.068 0.000 1.025 124 N CA -0.439 52.725 53.050 0.190 0.000 0.885 124 N CB 2.081 40.704 38.487 0.226 0.000 1.339 124 N HN 0.746 nan 8.380 nan 0.000 0.487 125 V N 3.233 123.228 119.914 0.136 0.000 2.353 125 V HA 0.239 4.368 4.120 0.014 0.000 0.264 125 V C 1.169 177.326 176.094 0.105 0.000 1.049 125 V CA -0.260 62.090 62.300 0.084 0.000 0.896 125 V CB 0.255 32.182 31.823 0.174 0.000 1.025 125 V HN 0.824 nan 8.190 nan 0.000 0.475 126 L N 3.002 124.276 121.223 0.085 0.000 2.253 126 L HA 0.346 4.695 4.340 0.014 0.000 0.205 126 L C 0.645 177.566 176.870 0.085 0.000 1.078 126 L CA 0.798 55.685 54.840 0.078 0.000 0.805 126 L CB 0.162 42.257 42.059 0.060 0.000 0.963 126 L HN 0.591 nan 8.230 nan 0.000 0.459 127 E N -0.785 119.494 120.200 0.131 0.000 2.308 127 E HA 0.545 4.903 4.350 0.014 0.000 0.275 127 E C -0.534 176.145 176.600 0.131 0.000 0.890 127 E CA -0.316 56.132 56.400 0.080 0.000 0.754 127 E CB 2.289 32.005 29.700 0.028 0.000 1.207 127 E HN 0.116 nan 8.360 nan 0.000 0.426 128 G N 1.320 110.079 108.800 -0.070 0.000 2.781 128 G HA2 -0.179 3.790 3.960 0.014 0.000 0.683 128 G HA3 -0.179 3.790 3.960 0.014 0.000 0.683 128 G C -0.528 174.380 174.900 0.013 0.000 1.390 128 G CA -0.607 44.272 45.100 -0.368 0.000 0.850 128 G HN 0.401 nan 8.290 nan 0.000 0.557 129 S N -0.294 115.380 115.700 -0.044 0.000 2.565 129 S HA 0.812 5.291 4.470 0.014 0.000 0.290 129 S C -0.825 173.785 174.600 0.016 0.000 1.150 129 S CA -0.136 58.127 58.200 0.105 0.000 1.058 129 S CB 1.048 64.266 63.200 0.030 0.000 1.032 129 S HN 0.599 nan 8.310 nan 0.000 0.510 130 W N 0.670 121.940 121.300 -0.050 0.000 3.127 130 W HA 0.564 5.245 4.660 0.035 0.000 0.330 130 W C -1.382 174.982 176.519 -0.259 0.000 1.187 130 W CA -0.748 56.509 57.345 -0.148 0.000 1.198 130 W CB 1.154 30.535 29.460 -0.132 0.000 1.408 130 W HN 0.267 nan 8.180 nan 0.000 0.529 131 V N 4.066 123.912 119.914 -0.114 0.000 2.370 131 V HA 0.352 4.481 4.120 0.014 0.000 0.283 131 V C -0.497 175.462 176.094 -0.226 0.000 1.023 131 V CA -0.938 61.173 62.300 -0.315 0.000 0.857 131 V CB 0.944 32.394 31.823 -0.622 0.000 0.985 131 V HN 0.396 nan 8.190 nan 0.000 0.443 132 L N 6.218 127.286 121.223 -0.259 0.000 2.326 132 L HA 0.542 4.891 4.340 0.014 0.000 0.278 132 L C -1.014 175.726 176.870 -0.217 0.000 1.092 132 L CA 0.281 55.019 54.840 -0.170 0.000 0.810 132 L CB 0.681 42.584 42.059 -0.260 0.000 1.153 132 L HN 0.536 nan 8.230 nan 0.000 0.439 133 Y N 2.682 122.987 120.300 0.008 0.000 2.409 133 Y HA 0.252 4.808 4.550 0.011 0.000 0.343 133 Y C 1.033 176.961 175.900 0.047 0.000 0.973 133 Y CA -0.592 57.509 58.100 0.001 0.000 1.064 133 Y CB 1.592 40.076 38.460 0.040 0.000 1.207 133 Y HN 0.719 nan 8.280 nan 0.000 0.452 134 E N 1.293 121.615 120.200 0.205 0.000 2.153 134 E HA -0.125 4.234 4.350 0.014 0.000 0.194 134 E C -0.457 176.223 176.600 0.133 0.000 0.988 134 E CA 1.209 57.724 56.400 0.191 0.000 0.811 134 E CB 0.284 30.074 29.700 0.150 0.000 0.746 134 E HN 0.405 nan 8.360 nan 0.000 0.466 135 L N -0.027 121.267 121.223 0.117 0.000 2.333 135 L HA 0.219 4.568 4.340 0.014 0.000 0.263 135 L C -0.044 176.817 176.870 -0.015 0.000 1.014 135 L CA -0.703 54.169 54.840 0.053 0.000 0.820 135 L CB 1.699 43.788 42.059 0.050 0.000 1.352 135 L HN 0.036 nan 8.230 nan 0.000 0.421 136 S N 0.351 116.014 115.700 -0.061 0.000 2.580 136 S HA 0.182 4.660 4.470 0.014 0.000 0.266 136 S C 0.412 174.868 174.600 -0.240 0.000 1.354 136 S CA 0.278 58.383 58.200 -0.159 0.000 1.008 136 S CB -0.273 62.856 63.200 -0.118 0.000 0.898 136 S HN 0.676 nan 8.310 nan 0.000 0.555 137 N N -0.137 118.309 118.700 -0.424 0.000 2.721 137 N HA -0.207 4.541 4.740 0.014 0.000 0.249 137 N C -1.146 174.074 175.510 -0.485 0.000 1.072 137 N CA 0.642 53.382 53.050 -0.518 0.000 0.710 137 N CB -1.719 36.633 38.487 -0.225 0.000 0.993 137 N HN 0.731 nan 8.380 nan 0.000 0.547 138 Y N -3.088 116.951 120.300 -0.435 0.000 3.568 138 Y HA -0.280 4.279 4.550 0.016 0.000 0.220 138 Y C 0.599 176.196 175.900 -0.505 0.000 1.319 138 Y CA 0.642 58.125 58.100 -1.028 0.000 1.629 138 Y CB -2.160 35.798 38.460 -0.836 0.000 1.515 138 Y HN 0.325 nan 8.280 nan 0.000 0.613 139 R N -0.577 119.880 120.500 -0.071 0.000 2.939 139 R HA 0.757 5.105 4.340 0.014 0.000 0.254 139 R C 1.030 177.441 176.300 0.185 0.000 1.123 139 R CA -0.602 55.557 56.100 0.099 0.000 1.020 139 R CB 1.783 32.104 30.300 0.035 0.000 1.206 139 R HN 0.433 nan 8.270 nan 0.000 0.491 140 G N 1.012 109.901 108.800 0.149 0.000 2.598 140 G HA2 -0.309 3.660 3.960 0.014 0.000 0.244 140 G HA3 -0.309 3.660 3.960 0.014 0.000 0.244 140 G C -0.657 174.283 174.900 0.068 0.000 1.302 140 G CA -0.397 44.769 45.100 0.110 0.000 0.903 140 G HN 0.545 nan 8.290 nan 0.000 0.575 141 R N 0.412 120.895 120.500 -0.029 0.000 2.756 141 R HA 0.292 4.640 4.340 0.014 0.000 0.264 141 R C 0.448 176.406 176.300 -0.569 0.000 1.026 141 R CA 0.700 56.633 56.100 -0.278 0.000 1.121 141 R CB 0.104 30.235 30.300 -0.282 0.000 0.999 141 R HN 0.620 nan 8.270 nan 0.000 0.449 142 Q N 1.600 120.906 119.800 -0.823 0.000 2.365 142 Q HA 0.400 4.748 4.340 0.014 0.000 0.269 142 Q C -1.552 173.856 176.000 -0.987 0.000 1.061 142 Q CA -0.678 54.598 55.803 -0.878 0.000 0.816 142 Q CB 2.240 30.626 28.738 -0.587 0.000 1.325 142 Q HN 0.440 nan 8.270 nan 0.000 0.446 143 Y N 0.685 120.825 120.300 -0.267 0.000 2.361 143 Y HA 0.348 4.906 4.550 0.013 0.000 0.328 143 Y C -0.820 174.972 175.900 -0.181 0.000 1.044 143 Y CA -0.940 57.085 58.100 -0.124 0.000 1.085 143 Y CB 1.197 39.670 38.460 0.020 0.000 1.194 143 Y HN 0.520 nan 8.280 nan 0.000 0.438 144 L N 4.801 126.051 121.223 0.045 0.000 2.331 144 L HA 0.545 4.894 4.340 0.014 0.000 0.278 144 L C -1.141 175.756 176.870 0.046 0.000 1.106 144 L CA -0.011 54.835 54.840 0.010 0.000 0.824 144 L CB 0.260 42.365 42.059 0.078 0.000 1.142 144 L HN 0.591 nan 8.230 nan 0.000 0.443 145 L N 6.357 127.575 121.223 -0.009 0.000 2.346 145 L HA 0.590 4.939 4.340 0.014 0.000 0.276 145 L C -0.309 176.654 176.870 0.156 0.000 1.006 145 L CA -0.438 54.385 54.840 -0.027 0.000 0.817 145 L CB 1.732 43.643 42.059 -0.247 0.000 1.272 145 L HN 0.684 nan 8.230 nan 0.000 0.421 146 M N 2.440 122.212 119.600 0.287 0.000 2.690 146 M HA 0.501 4.990 4.480 0.014 0.000 0.302 146 M C -2.550 173.900 176.300 0.249 0.000 1.234 146 M CA -1.897 53.536 55.300 0.222 0.000 0.853 146 M CB 2.550 35.231 32.600 0.134 0.000 1.748 146 M HN 0.209 nan 8.290 nan 0.000 0.469 147 P HA 0.206 nan 4.420 nan 0.000 0.261 147 P C -0.311 177.051 177.300 0.104 0.000 1.173 147 P CA 0.605 63.785 63.100 0.132 0.000 0.760 147 P CB 0.186 31.928 31.700 0.069 0.000 0.783 148 G N 2.073 110.936 108.800 0.106 0.000 2.368 148 G HA2 0.023 3.992 3.960 0.014 0.000 0.302 148 G HA3 0.023 3.992 3.960 0.014 0.000 0.302 148 G C -1.945 172.964 174.900 0.015 0.000 1.329 148 G CA -0.814 44.291 45.100 0.008 0.000 0.935 148 G HN 0.354 nan 8.290 nan 0.000 0.590 149 D N 0.258 120.589 120.400 -0.115 0.000 2.312 149 D HA 0.480 5.128 4.640 0.014 0.000 0.252 149 D C -0.900 175.267 176.300 -0.223 0.000 1.150 149 D CA 0.734 54.693 54.000 -0.069 0.000 0.870 149 D CB 1.075 41.837 40.800 -0.063 0.000 1.153 149 D HN 0.272 nan 8.370 nan 0.000 0.457 150 Y N 0.362 120.738 120.300 0.127 0.000 2.426 150 Y HA 0.319 4.878 4.550 0.014 0.000 0.325 150 Y C 1.369 177.398 175.900 0.215 0.000 0.989 150 Y CA -0.630 57.597 58.100 0.212 0.000 1.284 150 Y CB 1.103 39.797 38.460 0.389 0.000 1.104 150 Y HN 0.431 nan 8.280 nan 0.000 0.481 151 R N 2.450 123.069 120.500 0.197 0.000 2.280 151 R HA 0.330 4.679 4.340 0.014 0.000 0.195 151 R C 0.568 176.906 176.300 0.062 0.000 0.935 151 R CA 0.818 56.979 56.100 0.100 0.000 1.033 151 R CB -0.259 30.045 30.300 0.006 0.000 0.964 151 R HN 0.749 nan 8.270 nan 0.000 0.489 152 R N -2.493 118.009 120.500 0.003 0.000 2.795 152 R HA 0.402 4.750 4.340 0.014 0.000 0.268 152 R C 0.406 176.403 176.300 -0.505 0.000 1.041 152 R CA -0.337 55.664 56.100 -0.166 0.000 0.927 152 R CB 0.366 30.500 30.300 -0.276 0.000 1.235 152 R HN 0.101 nan 8.270 nan 0.000 0.463 153 Y N 0.160 120.009 120.300 -0.753 0.000 2.395 153 Y HA -0.001 4.557 4.550 0.014 0.000 0.293 153 Y C 1.813 176.872 175.900 -1.402 0.000 1.123 153 Y CA 0.776 57.825 58.100 -1.751 0.000 1.227 153 Y CB -0.369 37.490 38.460 -1.000 0.000 1.012 153 Y HN 0.544 nan 8.280 nan 0.000 0.552 154 Q N 0.558 119.769 119.800 -0.982 0.000 2.364 154 Q HA -0.133 4.216 4.340 0.014 0.000 0.207 154 Q C 0.496 176.282 176.000 -0.356 0.000 0.970 154 Q CA 1.283 56.742 55.803 -0.573 0.000 0.888 154 Q CB -0.534 27.933 28.738 -0.451 0.000 0.951 154 Q HN 0.526 nan 8.270 nan 0.000 0.469 155 D N 0.930 121.152 120.400 -0.296 0.000 2.264 155 D HA -0.108 4.541 4.640 0.014 0.000 0.208 155 D C 1.240 177.733 176.300 0.321 0.000 0.966 155 D CA 0.912 54.933 54.000 0.034 0.000 0.864 155 D CB -0.309 40.582 40.800 0.152 0.000 0.933 155 D HN 0.707 nan 8.370 nan 0.000 0.499 156 W N -0.238 121.152 121.300 0.150 0.000 3.330 156 W HA 0.480 5.152 4.660 0.020 0.000 0.348 156 W C 1.088 177.601 176.519 -0.009 0.000 1.205 156 W CA -0.093 57.280 57.345 0.048 0.000 1.841 156 W CB -0.228 29.100 29.460 -0.220 0.000 1.084 156 W HN -0.023 nan 8.180 nan 0.000 0.665 157 G N 0.372 109.185 108.800 0.022 0.000 2.143 157 G HA2 -0.118 3.851 3.960 0.014 0.000 0.249 157 G HA3 -0.118 3.851 3.960 0.014 0.000 0.249 157 G C 0.474 175.345 174.900 -0.050 0.000 0.981 157 G CA -0.178 44.948 45.100 0.043 0.000 0.665 157 G HN 0.872 nan 8.290 nan 0.000 0.528 158 A N -0.251 122.340 122.820 -0.382 0.000 2.304 158 A HA 0.786 5.115 4.320 0.014 0.000 0.271 158 A C 1.439 179.022 177.584 -0.002 0.000 1.091 158 A CA 1.094 52.950 52.037 -0.301 0.000 0.812 158 A CB 0.561 19.180 19.000 -0.637 0.000 1.056 158 A HN 1.424 nan 8.150 nan 0.000 0.489 159 T N -2.008 112.589 114.554 0.071 0.000 3.054 159 T HA 0.278 4.637 4.350 0.014 0.000 0.255 159 T C 0.101 174.808 174.700 0.013 0.000 1.035 159 T CA 0.236 62.417 62.100 0.135 0.000 0.941 159 T CB -0.907 68.022 68.868 0.101 0.000 1.026 159 T HN 0.918 nan 8.240 nan 0.000 0.533 160 N N -0.433 118.121 118.700 -0.244 0.000 2.853 160 N HA 0.606 5.355 4.740 0.014 0.000 0.258 160 N C 0.004 174.996 175.510 -0.863 0.000 1.444 160 N CA -0.631 52.061 53.050 -0.596 0.000 0.837 160 N CB 0.885 39.245 38.487 -0.212 0.000 1.489 160 N HN -0.040 nan 8.380 nan 0.000 0.529 161 A N -0.524 121.780 122.820 -0.860 0.000 2.345 161 A HA 0.286 4.615 4.320 0.014 0.000 0.225 161 A C 0.374 177.852 177.584 -0.176 0.000 1.243 161 A CA -0.311 51.351 52.037 -0.624 0.000 0.875 161 A CB -0.449 17.967 19.000 -0.972 0.000 0.929 161 A HN 0.513 nan 8.150 nan 0.000 0.502 162 R N -0.180 120.276 120.500 -0.072 0.000 2.522 162 R HA 0.350 4.698 4.340 0.014 0.000 0.284 162 R C -1.145 175.227 176.300 0.121 0.000 1.032 162 R CA 0.423 56.548 56.100 0.042 0.000 1.049 162 R CB 0.610 30.948 30.300 0.062 0.000 0.956 162 R HN 0.118 nan 8.270 nan 0.000 0.422 163 V N 2.021 122.003 119.914 0.114 0.000 2.623 163 V HA 0.378 4.506 4.120 0.014 0.000 0.304 163 V C 0.547 176.694 176.094 0.088 0.000 1.054 163 V CA -0.406 61.960 62.300 0.109 0.000 0.882 163 V CB 1.951 33.811 31.823 0.062 0.000 1.002 163 V HN 1.038 nan 8.190 nan 0.000 0.424 164 G N 2.536 111.380 108.800 0.073 0.000 3.146 164 G HA2 0.479 4.448 3.960 0.014 0.000 0.238 164 G HA3 0.479 4.448 3.960 0.014 0.000 0.238 164 G C 0.208 175.081 174.900 -0.046 0.000 1.022 164 G CA 0.727 45.842 45.100 0.025 0.000 0.880 164 G HN 0.877 nan 8.290 nan 0.000 0.533 165 S N -1.058 114.629 115.700 -0.022 0.000 2.643 165 S HA 0.798 5.277 4.470 0.014 0.000 0.270 165 S C -2.085 172.568 174.600 0.088 0.000 1.166 165 S CA -0.764 57.379 58.200 -0.095 0.000 0.815 165 S CB 2.439 65.424 63.200 -0.359 0.000 1.139 165 S HN 0.377 nan 8.310 nan 0.000 0.472 166 L N 1.082 122.399 121.223 0.157 0.000 2.588 166 L HA 0.659 5.008 4.340 0.014 0.000 0.263 166 L C -0.894 176.191 176.870 0.359 0.000 0.935 166 L CA -0.230 54.722 54.840 0.188 0.000 0.891 166 L CB 2.124 44.090 42.059 -0.155 0.000 1.318 166 L HN 1.007 nan 8.230 nan 0.000 0.409 167 R N 3.806 124.500 120.500 0.324 0.000 2.621 167 R HA 0.697 5.046 4.340 0.014 0.000 0.292 167 R C -0.981 175.187 176.300 -0.220 0.000 0.969 167 R CA -0.813 55.295 56.100 0.012 0.000 0.887 167 R CB 1.644 31.808 30.300 -0.226 0.000 1.180 167 R HN 0.640 nan 8.270 nan 0.000 0.450 168 R N 2.013 122.121 120.500 -0.654 0.000 2.491 168 R HA 0.186 4.535 4.340 0.014 0.000 0.283 168 R C -0.367 175.478 176.300 -0.758 0.000 1.072 168 R CA -0.443 54.883 56.100 -1.290 0.000 1.048 168 R CB 1.278 30.543 30.300 -1.726 0.000 0.983 168 R HN 0.314 nan 8.270 nan 0.000 0.450 169 V N 5.865 125.454 119.914 -0.541 0.000 2.408 169 V HA 0.206 4.334 4.120 0.014 0.000 0.267 169 V C 0.039 176.079 176.094 -0.089 0.000 1.047 169 V CA 0.098 62.270 62.300 -0.213 0.000 0.937 169 V CB 0.387 32.154 31.823 -0.093 0.000 0.999 169 V HN 0.514 nan 8.190 nan 0.000 0.472 170 I N 4.232 124.784 120.570 -0.029 0.000 2.730 170 I HA 0.516 4.695 4.170 0.014 0.000 0.298 170 I C -0.389 175.781 176.117 0.088 0.000 1.089 170 I CA -0.513 60.799 61.300 0.020 0.000 1.041 170 I CB 2.132 40.106 38.000 -0.043 0.000 1.235 170 I HN 0.431 nan 8.210 nan 0.000 0.423 171 D N 0.000 120.476 120.400 0.127 0.000 6.856 171 D HA 0.000 4.649 4.640 0.014 0.000 0.175 171 D CA 0.000 54.065 54.000 0.109 0.000 0.868 171 D CB 0.000 40.872 40.800 0.120 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683