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 1a45_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGRHYECSS DHSNLQPYFS RCNSIRVDSG CWMLYEQPNF DATA SEQUENCE QGPQYFLRRG DYPDYQQWMG LNDSIRSCRL IPHTXGSHRL RIYEREDYRG DATA SEQUENCE QMVEITEDCS SLHDRFHFSE IHSFNVLEGW WVLYEMTNYR GRQYLLRPGD DATA SEQUENCE YRRYHDWGAT NARVGSLRRA VDFY 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.079 174.900 0.298 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 K N -0.364 120.235 120.400 0.332 0.000 2.535 2 K HA 0.721 5.041 4.320 0.000 0.000 0.250 2 K C -1.761 174.829 176.600 -0.017 0.000 0.948 2 K CA -0.725 55.652 56.287 0.149 0.000 0.796 2 K CB 2.001 34.513 32.500 0.020 0.000 1.216 2 K HN 0.632 nan 8.250 nan 0.000 0.432 3 I N 2.519 122.904 120.570 -0.308 0.000 2.686 3 I HA 0.478 4.648 4.170 0.000 0.000 0.295 3 I C -1.485 174.280 176.117 -0.587 0.000 1.114 3 I CA -0.398 60.521 61.300 -0.636 0.000 1.038 3 I CB 2.619 39.795 38.000 -1.373 0.000 1.238 3 I HN 0.656 nan 8.210 nan 0.000 0.420 4 T N 6.377 120.572 114.554 -0.597 0.000 2.861 4 T HA 0.547 4.897 4.350 0.000 0.000 0.287 4 T C -0.946 173.301 174.700 -0.755 0.000 1.003 4 T CA -0.220 61.541 62.100 -0.564 0.000 0.977 4 T CB 0.992 69.614 68.868 -0.410 0.000 0.996 4 T HN 0.218 nan 8.240 nan 0.000 0.448 5 F N 2.012 121.562 119.950 -0.666 0.000 2.422 5 F HA 0.606 5.133 4.527 0.000 0.000 0.333 5 F C -0.456 174.855 175.800 -0.816 0.000 1.095 5 F CA -0.859 56.714 58.000 -0.712 0.000 1.038 5 F CB 1.141 39.464 39.000 -1.129 0.000 1.156 5 F HN 0.476 nan 8.300 nan 0.000 0.483 6 Y N 1.241 121.529 120.300 -0.020 0.000 2.361 6 Y HA 0.259 4.810 4.550 0.000 0.000 0.337 6 Y C 1.011 176.941 175.900 0.049 0.000 0.965 6 Y CA -0.913 57.214 58.100 0.045 0.000 1.091 6 Y CB 1.566 40.076 38.460 0.083 0.000 1.182 6 Y HN 0.646 nan 8.280 nan 0.000 0.450 7 E N 1.127 121.436 120.200 0.183 0.000 2.204 7 E HA -0.091 4.260 4.350 0.000 0.000 0.194 7 E C -0.500 176.193 176.600 0.154 0.000 0.989 7 E CA 0.987 57.490 56.400 0.171 0.000 0.824 7 E CB 0.318 30.110 29.700 0.155 0.000 0.756 7 E HN 0.605 nan 8.360 nan 0.000 0.477 8 D N 0.079 120.575 120.400 0.161 0.000 2.350 8 D HA 0.211 4.851 4.640 0.000 0.000 0.245 8 D C -0.098 176.243 176.300 0.068 0.000 1.036 8 D CA -0.444 53.618 54.000 0.104 0.000 0.848 8 D CB 1.389 42.237 40.800 0.080 0.000 1.307 8 D HN -0.084 nan 8.370 nan 0.000 0.469 9 R N -0.054 120.462 120.500 0.027 0.000 2.924 9 R HA 0.282 4.622 4.340 0.000 0.000 0.272 9 R C 1.138 177.370 176.300 -0.113 0.000 1.012 9 R CA 0.494 56.563 56.100 -0.052 0.000 1.171 9 R CB -0.006 30.273 30.300 -0.034 0.000 1.086 9 R HN 0.735 nan 8.270 nan 0.000 0.489 10 G N 0.647 109.309 108.800 -0.231 0.000 2.168 10 G HA2 -0.312 3.649 3.960 0.000 0.000 0.257 10 G HA3 -0.312 3.649 3.960 0.000 0.000 0.257 10 G C 0.048 174.884 174.900 -0.106 0.000 0.997 10 G CA 0.326 45.329 45.100 -0.162 0.000 0.708 10 G HN 0.618 nan 8.290 nan 0.000 0.520 11 F N -2.454 117.358 119.950 -0.231 0.000 3.030 11 F HA -0.100 4.427 4.527 0.000 0.000 0.309 11 F C 0.617 176.097 175.800 -0.534 0.000 0.941 11 F CA 1.429 59.009 58.000 -0.700 0.000 1.082 11 F CB -1.874 36.717 39.000 -0.683 0.000 1.113 11 F HN 0.689 nan 8.300 nan 0.000 0.716 12 Q N -0.078 119.685 119.800 -0.062 0.000 2.668 12 Q HA 0.834 5.174 4.340 0.000 0.000 0.298 12 Q C 0.563 176.679 176.000 0.194 0.000 1.071 12 Q CA 0.121 55.972 55.803 0.079 0.000 0.789 12 Q CB 2.291 31.055 28.738 0.042 0.000 1.497 12 Q HN 0.946 nan 8.270 nan 0.000 0.460 13 G N 0.539 109.417 108.800 0.130 0.000 2.584 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.229 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.229 13 G C -1.081 173.866 174.900 0.078 0.000 1.320 13 G CA -0.268 44.894 45.100 0.104 0.000 0.891 13 G HN 0.597 nan 8.290 nan 0.000 0.573 14 R N 1.137 121.674 120.500 0.062 0.000 2.438 14 R HA 0.476 4.817 4.340 0.000 0.000 0.287 14 R C 0.147 176.471 176.300 0.041 0.000 1.077 14 R CA 0.158 56.263 56.100 0.010 0.000 1.034 14 R CB 0.582 30.923 30.300 0.069 0.000 0.993 14 R HN 0.858 nan 8.270 nan 0.000 0.459 15 H N 0.321 119.400 119.070 0.015 0.000 2.622 15 H HA 0.348 4.905 4.556 0.000 0.000 0.363 15 H C -1.717 173.548 175.328 -0.104 0.000 1.151 15 H CA -1.306 54.615 56.048 -0.212 0.000 1.184 15 H CB 0.989 30.481 29.762 -0.451 0.000 1.643 15 H HN 0.587 nan 8.280 nan 0.000 0.531 16 Y N 1.067 121.264 120.300 -0.173 0.000 2.329 16 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 16 Y C -0.704 175.096 175.900 -0.167 0.000 0.992 16 Y CA -0.786 57.239 58.100 -0.125 0.000 1.151 16 Y CB 1.594 40.008 38.460 -0.077 0.000 1.150 16 Y HN 0.925 nan 8.280 nan 0.000 0.450 17 E N 5.624 125.377 120.200 -0.745 0.000 2.200 17 E HA 0.388 4.738 4.350 0.000 0.000 0.283 17 E C -1.324 174.869 176.600 -0.678 0.000 1.015 17 E CA -0.335 55.714 56.400 -0.584 0.000 0.819 17 E CB 0.891 30.328 29.700 -0.440 0.000 1.081 17 E HN 0.737 nan 8.360 nan 0.000 0.397 18 C N 3.268 122.353 119.300 -0.359 0.000 2.455 18 C HA 0.457 4.917 4.460 0.000 0.000 0.320 18 C C 1.086 176.068 174.990 -0.013 0.000 1.226 18 C CA -0.256 58.672 59.018 -0.151 0.000 1.569 18 C CB 0.726 28.514 27.740 0.079 0.000 2.200 18 C HN 0.816 nan 8.230 nan 0.000 0.491 19 S N 2.399 118.193 115.700 0.157 0.000 2.559 19 S HA 0.372 4.842 4.470 0.000 0.000 0.226 19 S C 0.246 175.092 174.600 0.410 0.000 1.000 19 S CA 0.310 58.676 58.200 0.277 0.000 0.948 19 S CB -0.303 62.970 63.200 0.122 0.000 0.870 19 S HN 1.256 nan 8.310 nan 0.000 0.497 20 S N 0.155 116.156 115.700 0.501 0.000 2.815 20 S HA 0.479 4.950 4.470 0.000 0.000 0.296 20 S C -2.041 172.852 174.600 0.489 0.000 1.224 20 S CA -0.926 57.495 58.200 0.370 0.000 0.938 20 S CB -0.153 63.156 63.200 0.182 0.000 1.285 20 S HN 0.022 nan 8.310 nan 0.000 0.549 21 D N 1.581 122.167 120.400 0.310 0.000 2.414 21 D HA 0.472 5.112 4.640 0.000 0.000 0.242 21 D C -0.587 175.960 176.300 0.411 0.000 1.129 21 D CA 0.874 55.100 54.000 0.377 0.000 0.885 21 D CB 0.054 41.009 40.800 0.258 0.000 1.198 21 D HN 0.488 nan 8.370 nan 0.000 0.437 22 H N 0.924 120.277 119.070 0.472 0.000 3.240 22 H HA 0.143 4.699 4.556 0.000 0.000 0.326 22 H C 0.104 175.539 175.328 0.178 0.000 1.015 22 H CA -0.292 55.940 56.048 0.307 0.000 1.504 22 H CB 1.306 31.225 29.762 0.261 0.000 1.754 22 H HN 0.202 nan 8.280 nan 0.000 0.505 23 S N 2.722 118.442 115.700 0.032 0.000 2.447 23 S HA -0.095 4.376 4.470 0.000 0.000 0.233 23 S C 0.846 175.304 174.600 -0.235 0.000 1.006 23 S CA 0.782 58.734 58.200 -0.413 0.000 0.957 23 S CB -0.032 62.973 63.200 -0.326 0.000 0.773 23 S HN 0.597 nan 8.310 nan 0.000 0.507 24 N N -0.688 118.040 118.700 0.047 0.000 2.371 24 N HA 0.343 5.083 4.740 0.000 0.000 0.280 24 N C -0.611 174.933 175.510 0.056 0.000 1.084 24 N CA -0.374 52.671 53.050 -0.009 0.000 0.892 24 N CB 1.203 39.652 38.487 -0.063 0.000 1.653 24 N HN -0.020 nan 8.380 nan 0.000 0.480 25 L N 2.144 123.259 121.223 -0.181 0.000 2.878 25 L HA 0.142 4.482 4.340 0.000 0.000 0.253 25 L C 1.979 178.498 176.870 -0.586 0.000 1.135 25 L CA 0.066 54.684 54.840 -0.370 0.000 0.943 25 L CB 0.228 41.913 42.059 -0.623 0.000 1.307 25 L HN 0.637 nan 8.230 nan 0.000 0.545 26 Q N 0.428 119.938 119.800 -0.483 0.000 2.308 26 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 26 Q C -1.012 174.722 176.000 -0.444 0.000 0.985 26 Q CA 1.076 56.606 55.803 -0.455 0.000 0.881 26 Q CB -1.312 27.247 28.738 -0.297 0.000 0.917 26 Q HN 0.362 nan 8.270 nan 0.000 0.443 27 P HA -0.026 nan 4.420 nan 0.000 0.240 27 P C -0.008 176.879 177.300 -0.689 0.000 1.190 27 P CA 0.750 63.474 63.100 -0.627 0.000 0.781 27 P CB 0.070 31.298 31.700 -0.787 0.000 0.931 28 Y N -0.757 119.305 120.300 -0.397 0.000 2.396 28 Y HA 0.261 4.811 4.550 0.000 0.000 0.292 28 Y C 1.053 176.907 175.900 -0.077 0.000 1.128 28 Y CA -0.052 57.841 58.100 -0.346 0.000 1.194 28 Y CB -0.226 37.693 38.460 -0.902 0.000 1.124 28 Y HN -0.161 nan 8.280 nan 0.000 0.543 29 F N -2.485 117.386 119.950 -0.132 0.000 2.619 29 F HA 0.569 5.096 4.527 0.000 0.000 0.308 29 F C 0.350 176.094 175.800 -0.093 0.000 1.097 29 F CA -1.509 56.445 58.000 -0.077 0.000 0.953 29 F CB 1.029 40.009 39.000 -0.034 0.000 1.287 29 F HN -0.206 nan 8.300 nan 0.000 0.446 30 S N 0.309 116.024 115.700 0.024 0.000 2.524 30 S HA 0.393 4.863 4.470 0.000 0.000 0.215 30 S C -0.009 174.606 174.600 0.026 0.000 0.986 30 S CA -0.285 57.883 58.200 -0.052 0.000 0.911 30 S CB -0.340 62.844 63.200 -0.027 0.000 0.805 30 S HN 0.823 nan 8.310 nan 0.000 0.501 31 R N -0.815 119.798 120.500 0.188 0.000 2.633 31 R HA 0.575 4.915 4.340 0.000 0.000 0.255 31 R C -2.104 174.379 176.300 0.304 0.000 1.106 31 R CA -0.701 55.505 56.100 0.177 0.000 0.959 31 R CB 0.445 30.798 30.300 0.087 0.000 1.259 31 R HN 0.110 nan 8.270 nan 0.000 0.453 32 C N 2.781 122.247 119.300 0.276 0.000 2.291 32 C HA 0.462 4.922 4.460 0.000 0.000 0.322 32 C C 0.051 175.203 174.990 0.269 0.000 1.205 32 C CA -0.457 58.746 59.018 0.309 0.000 1.495 32 C CB -0.176 27.823 27.740 0.431 0.000 2.127 32 C HN 0.927 nan 8.230 nan 0.000 0.452 33 N N 2.423 121.262 118.700 0.233 0.000 2.200 33 N HA 0.179 4.919 4.740 0.000 0.000 0.224 33 N C -0.507 175.124 175.510 0.201 0.000 1.179 33 N CA 0.081 53.254 53.050 0.205 0.000 0.877 33 N CB 0.811 39.378 38.487 0.133 0.000 1.072 33 N HN 0.599 nan 8.380 nan 0.000 0.519 34 S N 0.183 116.053 115.700 0.284 0.000 2.586 34 S HA 0.551 5.022 4.470 0.000 0.000 0.277 34 S C -1.607 173.160 174.600 0.278 0.000 1.131 34 S CA -0.478 57.823 58.200 0.168 0.000 0.848 34 S CB 1.781 64.895 63.200 -0.143 0.000 1.091 34 S HN 0.037 nan 8.310 nan 0.000 0.453 35 I N 1.464 122.191 120.570 0.262 0.000 2.787 35 I HA 0.437 4.607 4.170 0.000 0.000 0.294 35 I C -0.913 175.438 176.117 0.389 0.000 1.365 35 I CA -0.534 60.839 61.300 0.122 0.000 1.029 35 I CB 2.485 40.245 38.000 -0.399 0.000 1.313 35 I HN 0.408 nan 8.210 nan 0.000 0.431 36 R N 3.868 124.528 120.500 0.267 0.000 2.480 36 R HA 0.736 5.076 4.340 0.000 0.000 0.306 36 R C -1.592 174.701 176.300 -0.012 0.000 0.958 36 R CA -0.603 55.658 56.100 0.269 0.000 0.861 36 R CB 2.234 32.680 30.300 0.242 0.000 1.171 36 R HN 0.330 nan 8.270 nan 0.000 0.445 37 V N 3.969 123.903 119.914 0.033 0.000 2.350 37 V HA 0.141 4.261 4.120 0.000 0.000 0.285 37 V C -0.302 175.767 176.094 -0.042 0.000 1.014 37 V CA -0.475 61.792 62.300 -0.055 0.000 0.831 37 V CB 1.515 33.343 31.823 0.009 0.000 1.000 37 V HN 0.796 nan 8.190 nan 0.000 0.433 38 D N 2.301 122.664 120.400 -0.062 0.000 2.323 38 D HA 0.100 4.741 4.640 0.000 0.000 0.209 38 D C 0.660 176.924 176.300 -0.060 0.000 0.973 38 D CA 1.069 55.021 54.000 -0.081 0.000 0.874 38 D CB 0.369 41.123 40.800 -0.078 0.000 0.930 38 D HN 0.720 nan 8.370 nan 0.000 0.521 39 S N -2.068 113.643 115.700 0.019 0.000 2.614 39 S HA 0.556 5.026 4.470 0.000 0.000 0.280 39 S C -0.087 174.573 174.600 0.100 0.000 1.111 39 S CA -0.762 57.452 58.200 0.023 0.000 0.847 39 S CB 1.036 64.239 63.200 0.005 0.000 1.079 39 S HN 0.459 nan 8.310 nan 0.000 0.452 40 G N -0.182 108.606 108.800 -0.019 0.000 2.758 40 G HA2 0.052 4.013 3.960 0.000 0.000 0.686 40 G HA3 0.052 4.013 3.960 0.000 0.000 0.686 40 G C -0.328 174.470 174.900 -0.169 0.000 1.389 40 G CA -0.552 44.451 45.100 -0.162 0.000 0.845 40 G HN 1.775 nan 8.290 nan 0.000 0.572 41 C N 0.333 119.429 119.300 -0.340 0.000 2.329 41 C HA 0.825 5.285 4.460 0.000 0.000 0.329 41 C C 0.038 174.818 174.990 -0.350 0.000 1.275 41 C CA -0.550 58.315 59.018 -0.255 0.000 1.726 41 C CB 0.016 27.719 27.740 -0.062 0.000 2.291 41 C HN 0.610 nan 8.230 nan 0.000 0.514 42 W N 2.104 123.309 121.300 -0.157 0.000 2.799 42 W HA 0.742 5.403 4.660 0.001 0.000 0.349 42 W C -0.115 176.430 176.519 0.045 0.000 1.100 42 W CA -0.899 56.418 57.345 -0.046 0.000 1.174 42 W CB 1.082 30.496 29.460 -0.078 0.000 1.427 42 W HN 0.314 nan 8.180 nan 0.000 0.547 43 M N 2.595 122.421 119.600 0.376 0.000 2.321 43 M HA 0.550 5.030 4.480 0.000 0.000 0.315 43 M C -1.769 174.671 176.300 0.233 0.000 1.052 43 M CA -0.585 54.866 55.300 0.252 0.000 0.936 43 M CB 0.981 33.746 32.600 0.275 0.000 1.639 43 M HN 0.118 nan 8.290 nan 0.000 0.433 44 L N 4.960 126.201 121.223 0.030 0.000 2.342 44 L HA 0.582 4.923 4.340 0.000 0.000 0.271 44 L C -1.266 175.533 176.870 -0.117 0.000 1.008 44 L CA -0.565 54.362 54.840 0.145 0.000 0.818 44 L CB 1.426 43.576 42.059 0.151 0.000 1.296 44 L HN 0.670 nan 8.230 nan 0.000 0.427 45 Y N -0.234 120.266 120.300 0.332 0.000 2.485 45 Y HA 0.279 4.829 4.550 0.000 0.000 0.345 45 Y C 1.271 177.330 175.900 0.265 0.000 0.998 45 Y CA -0.676 57.593 58.100 0.282 0.000 1.059 45 Y CB 1.635 40.260 38.460 0.274 0.000 1.234 45 Y HN 0.655 nan 8.280 nan 0.000 0.461 46 E N 0.942 121.361 120.200 0.366 0.000 2.150 46 E HA -0.118 4.232 4.350 0.000 0.000 0.193 46 E C -0.467 176.245 176.600 0.186 0.000 0.985 46 E CA 1.115 57.684 56.400 0.283 0.000 0.814 46 E CB 0.408 30.265 29.700 0.262 0.000 0.752 46 E HN 0.813 nan 8.360 nan 0.000 0.466 47 Q N 0.171 120.088 119.800 0.196 0.000 2.378 47 Q HA 0.391 4.731 4.340 0.000 0.000 0.276 47 Q C -2.473 173.564 176.000 0.061 0.000 1.083 47 Q CA -2.196 53.668 55.803 0.100 0.000 0.856 47 Q CB 2.216 31.006 28.738 0.086 0.000 1.383 47 Q HN 0.078 nan 8.270 nan 0.000 0.458 48 P HA 0.024 nan 4.420 nan 0.000 0.274 48 P C -0.727 176.461 177.300 -0.187 0.000 1.237 48 P CA 0.046 63.074 63.100 -0.121 0.000 0.793 48 P CB 0.476 32.103 31.700 -0.121 0.000 0.977 49 N N -0.186 118.270 118.700 -0.407 0.000 2.818 49 N HA -0.191 4.549 4.740 0.000 0.000 0.250 49 N C -0.407 174.834 175.510 -0.449 0.000 1.108 49 N CA 0.788 53.523 53.050 -0.525 0.000 0.745 49 N CB -2.125 36.228 38.487 -0.223 0.000 1.104 49 N HN 0.450 nan 8.380 nan 0.000 0.557 50 F N -2.500 117.310 119.950 -0.234 0.000 3.074 50 F HA -0.295 4.232 4.527 0.001 0.000 0.289 50 F C 0.837 176.342 175.800 -0.492 0.000 0.863 50 F CA 0.618 58.152 58.000 -0.777 0.000 1.121 50 F CB -1.914 36.636 39.000 -0.751 0.000 1.169 50 F HN 0.153 nan 8.300 nan 0.000 0.570 51 Q N 0.158 119.989 119.800 0.051 0.000 2.240 51 Q HA 0.772 5.112 4.340 0.000 0.000 0.260 51 Q C 1.092 177.274 176.000 0.304 0.000 1.018 51 Q CA 0.114 56.028 55.803 0.184 0.000 0.898 51 Q CB 1.644 30.443 28.738 0.102 0.000 1.301 51 Q HN 0.532 nan 8.270 nan 0.000 0.469 52 G N 0.911 109.865 108.800 0.256 0.000 2.645 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 52 G C -2.525 172.514 174.900 0.232 0.000 1.331 52 G CA -0.994 44.242 45.100 0.227 0.000 0.890 52 G HN 0.464 nan 8.290 nan 0.000 0.572 53 P HA 0.240 nan 4.420 nan 0.000 0.265 53 P C -0.126 176.987 177.300 -0.312 0.000 1.193 53 P CA 0.600 63.650 63.100 -0.084 0.000 0.765 53 P CB 0.417 32.105 31.700 -0.020 0.000 0.823 54 Q N 1.905 121.356 119.800 -0.582 0.000 2.301 54 Q HA 0.594 4.935 4.340 0.000 0.000 0.267 54 Q C -1.112 174.357 176.000 -0.884 0.000 1.035 54 Q CA -0.581 54.791 55.803 -0.717 0.000 0.856 54 Q CB 1.714 30.191 28.738 -0.434 0.000 1.337 54 Q HN 0.411 nan 8.270 nan 0.000 0.450 55 Y N 0.380 120.589 120.300 -0.151 0.000 2.401 55 Y HA 0.331 4.882 4.550 0.001 0.000 0.330 55 Y C -1.169 174.758 175.900 0.045 0.000 1.071 55 Y CA -0.923 57.180 58.100 0.004 0.000 1.049 55 Y CB 1.226 39.699 38.460 0.022 0.000 1.239 55 Y HN 0.588 nan 8.280 nan 0.000 0.437 56 F N 4.696 124.706 119.950 0.101 0.000 2.411 56 F HA 0.757 5.285 4.527 0.001 0.000 0.350 56 F C -1.534 174.328 175.800 0.103 0.000 1.114 56 F CA -0.955 57.095 58.000 0.083 0.000 1.135 56 F CB 0.419 39.466 39.000 0.078 0.000 1.120 56 F HN 0.405 nan 8.300 nan 0.000 0.495 57 L N 6.362 127.336 121.223 -0.415 0.000 2.409 57 L HA 0.643 4.983 4.340 0.000 0.000 0.262 57 L C -0.497 176.097 176.870 -0.461 0.000 0.992 57 L CA -0.500 54.096 54.840 -0.407 0.000 0.817 57 L CB 2.470 44.277 42.059 -0.421 0.000 1.350 57 L HN 0.639 nan 8.230 nan 0.000 0.411 58 R N 0.319 120.691 120.500 -0.214 0.000 3.003 58 R HA 0.553 4.893 4.340 0.000 0.000 0.251 58 R C -0.843 175.515 176.300 0.096 0.000 1.265 58 R CA -1.349 54.690 56.100 -0.103 0.000 1.026 58 R CB 1.133 31.345 30.300 -0.146 0.000 1.307 58 R HN 0.398 nan 8.270 nan 0.000 0.475 59 R N 0.174 120.708 120.500 0.056 0.000 2.494 59 R HA 0.182 4.522 4.340 0.000 0.000 0.291 59 R C -0.228 176.089 176.300 0.027 0.000 0.953 59 R CA 1.703 57.789 56.100 -0.024 0.000 1.098 59 R CB 0.023 30.205 30.300 -0.197 0.000 0.911 59 R HN 0.805 nan 8.270 nan 0.000 0.407 60 G N 2.602 111.377 108.800 -0.042 0.000 2.350 60 G HA2 0.064 4.024 3.960 0.000 0.000 0.304 60 G HA3 0.064 4.024 3.960 0.000 0.000 0.304 60 G C -2.013 172.767 174.900 -0.201 0.000 1.421 60 G CA -0.962 44.053 45.100 -0.142 0.000 0.934 60 G HN 0.529 nan 8.290 nan 0.000 0.632 61 D N -0.153 120.089 120.400 -0.263 0.000 2.308 61 D HA 0.587 5.227 4.640 0.000 0.000 0.242 61 D C -1.098 175.155 176.300 -0.078 0.000 1.059 61 D CA 0.046 54.076 54.000 0.049 0.000 0.830 61 D CB 1.192 42.071 40.800 0.132 0.000 1.161 61 D HN 0.335 nan 8.370 nan 0.000 0.494 62 Y N 2.114 122.606 120.300 0.319 0.000 2.464 62 Y HA 0.302 4.852 4.550 0.000 0.000 0.326 62 Y C -1.738 174.017 175.900 -0.243 0.000 0.969 62 Y CA -2.262 55.917 58.100 0.132 0.000 1.270 62 Y CB 1.644 40.299 38.460 0.325 0.000 1.103 62 Y HN 0.326 nan 8.280 nan 0.000 0.491 63 P HA -0.054 nan 4.420 nan 0.000 0.225 63 P C -0.250 176.900 177.300 -0.250 0.000 1.156 63 P CA 1.152 63.977 63.100 -0.458 0.000 0.787 63 P CB 0.557 32.156 31.700 -0.169 0.000 0.802 64 D N -2.111 118.208 120.400 -0.135 0.000 2.857 64 D HA 0.077 4.718 4.640 0.000 0.000 0.227 64 D C 0.338 176.444 176.300 -0.323 0.000 1.192 64 D CA -0.996 52.905 54.000 -0.165 0.000 0.857 64 D CB 0.736 41.421 40.800 -0.193 0.000 1.645 64 D HN -0.031 nan 8.370 nan 0.000 0.482 65 Y N 1.876 121.837 120.300 -0.565 0.000 2.716 65 Y HA 0.045 4.596 4.550 0.000 0.000 0.302 65 Y C 1.286 176.408 175.900 -1.297 0.000 1.160 65 Y CA 0.702 57.992 58.100 -1.350 0.000 1.362 65 Y CB -0.154 37.830 38.460 -0.794 0.000 0.988 65 Y HN 0.343 nan 8.280 nan 0.000 0.546 66 Q N 0.301 119.517 119.800 -0.972 0.000 2.408 66 Q HA 0.000 4.341 4.340 0.000 0.000 0.205 66 Q C 1.691 177.445 176.000 -0.410 0.000 0.919 66 Q CA 0.577 55.956 55.803 -0.707 0.000 0.932 66 Q CB 0.046 28.452 28.738 -0.554 0.000 1.058 66 Q HN 0.537 nan 8.270 nan 0.000 0.517 67 Q N -1.328 118.280 119.800 -0.320 0.000 2.439 67 Q HA -0.104 4.236 4.340 0.000 0.000 0.211 67 Q C 0.132 176.301 176.000 0.282 0.000 0.978 67 Q CA 1.302 57.147 55.803 0.070 0.000 0.897 67 Q CB 0.027 28.967 28.738 0.337 0.000 0.956 67 Q HN 0.613 nan 8.270 nan 0.000 0.483 68 W N -3.241 118.112 121.300 0.089 0.000 2.467 68 W HA 0.470 5.130 4.660 0.000 0.000 0.369 68 W C -0.526 176.053 176.519 0.099 0.000 0.938 68 W CA -0.656 56.722 57.345 0.055 0.000 1.845 68 W CB -0.360 29.001 29.460 -0.165 0.000 1.167 68 W HN -0.108 nan 8.180 nan 0.000 0.558 69 M N 1.387 120.974 119.600 -0.021 0.000 2.620 69 M HA -0.138 4.342 4.480 0.000 0.000 0.208 69 M C 0.833 177.181 176.300 0.079 0.000 0.468 69 M CA 1.260 56.596 55.300 0.060 0.000 0.603 69 M CB -1.741 31.007 32.600 0.247 0.000 2.246 69 M HN 0.406 nan 8.290 nan 0.000 0.753 70 G N 0.259 108.888 108.800 -0.286 0.000 2.365 70 G HA2 0.360 4.320 3.960 0.000 0.000 0.249 70 G HA3 0.360 4.320 3.960 0.000 0.000 0.249 70 G C 0.584 175.600 174.900 0.194 0.000 1.288 70 G CA -0.637 44.390 45.100 -0.120 0.000 0.887 70 G HN 0.288 nan 8.290 nan 0.000 0.524 71 L N 1.593 122.994 121.223 0.296 0.000 2.156 71 L HA 0.118 4.458 4.340 0.000 0.000 0.208 71 L C 1.404 178.426 176.870 0.253 0.000 1.095 71 L CA 1.511 56.515 54.840 0.272 0.000 0.770 71 L CB -0.917 41.315 42.059 0.288 0.000 0.914 71 L HN 0.904 nan 8.230 nan 0.000 0.439 72 N N -3.556 115.246 118.700 0.170 0.000 3.449 72 N HA 0.096 4.836 4.740 0.000 0.000 0.312 72 N C -0.741 174.468 175.510 -0.501 0.000 1.557 72 N CA -0.164 52.834 53.050 -0.087 0.000 0.864 72 N CB -0.068 38.415 38.487 -0.006 0.000 1.799 72 N HN -0.107 nan 8.380 nan 0.000 0.554 73 D N -1.057 119.037 120.400 -0.509 0.000 2.460 73 D HA 0.211 4.851 4.640 0.000 0.000 0.229 73 D C -0.823 175.440 176.300 -0.062 0.000 1.170 73 D CA -0.178 53.586 54.000 -0.393 0.000 0.827 73 D CB -0.548 40.011 40.800 -0.403 0.000 0.973 73 D HN 0.344 nan 8.370 nan 0.000 0.496 74 S N 0.600 116.304 115.700 0.006 0.000 2.480 74 S HA 0.516 4.987 4.470 0.000 0.000 0.286 74 S C -0.142 174.542 174.600 0.139 0.000 1.180 74 S CA -0.679 57.559 58.200 0.064 0.000 1.075 74 S CB 1.254 64.490 63.200 0.059 0.000 0.996 74 S HN 0.195 nan 8.310 nan 0.000 0.487 75 I N 3.557 124.200 120.570 0.123 0.000 2.563 75 I HA 0.311 4.481 4.170 0.000 0.000 0.281 75 I C 0.430 176.529 176.117 -0.030 0.000 1.110 75 I CA -0.035 61.361 61.300 0.160 0.000 1.073 75 I CB 1.508 39.681 38.000 0.287 0.000 1.215 75 I HN 0.691 nan 8.210 nan 0.000 0.460 76 R N 2.527 123.027 120.500 0.000 0.000 2.437 76 R HA 0.255 4.596 4.340 0.000 0.000 0.257 76 R C 0.092 176.363 176.300 -0.049 0.000 0.927 76 R CA 0.037 56.062 56.100 -0.125 0.000 1.078 76 R CB 0.895 31.130 30.300 -0.108 0.000 1.161 76 R HN 0.680 nan 8.270 nan 0.000 0.529 77 S N -0.350 115.429 115.700 0.132 0.000 2.565 77 S HA 0.574 5.044 4.470 0.000 0.000 0.269 77 S C -0.664 174.269 174.600 0.553 0.000 1.153 77 S CA -1.046 57.306 58.200 0.253 0.000 0.835 77 S CB 1.901 65.144 63.200 0.071 0.000 1.122 77 S HN 0.277 nan 8.310 nan 0.000 0.462 78 C N 0.307 120.025 119.300 0.696 0.000 3.170 78 C HA 0.915 5.376 4.460 0.000 0.000 0.319 78 C C -1.168 174.261 174.990 0.732 0.000 1.260 78 C CA -0.714 58.747 59.018 0.738 0.000 1.374 78 C CB 1.114 29.218 27.740 0.607 0.000 1.739 78 C HN 1.138 nan 8.230 nan 0.000 0.479 79 R N 1.491 122.349 120.500 0.597 0.000 2.628 79 R HA 0.630 4.971 4.340 0.000 0.000 0.288 79 R C -1.425 174.955 176.300 0.133 0.000 0.980 79 R CA -0.725 55.534 56.100 0.265 0.000 0.891 79 R CB 2.098 32.430 30.300 0.052 0.000 1.188 79 R HN 0.856 nan 8.270 nan 0.000 0.450 80 L N 4.849 125.939 121.223 -0.222 0.000 2.265 80 L HA 0.440 4.781 4.340 0.000 0.000 0.288 80 L C -0.486 176.019 176.870 -0.607 0.000 1.058 80 L CA -0.593 53.768 54.840 -0.799 0.000 0.809 80 L CB 0.783 42.283 42.059 -0.932 0.000 1.179 80 L HN 0.586 nan 8.230 nan 0.000 0.429 81 I N 7.697 127.883 120.570 -0.640 0.000 2.379 81 I HA 0.205 4.375 4.170 0.000 0.000 0.290 81 I C -1.562 174.101 176.117 -0.755 0.000 1.063 81 I CA -1.639 59.183 61.300 -0.796 0.000 1.351 81 I CB 0.821 38.549 38.000 -0.453 0.000 1.410 81 I HN 0.490 nan 8.210 nan 0.000 0.505 82 P HA -0.089 nan 4.420 nan 0.000 0.271 82 P C -0.534 176.537 177.300 -0.381 0.000 1.244 82 P CA -0.073 62.719 63.100 -0.512 0.000 0.793 82 P CB 0.526 31.974 31.700 -0.420 0.000 0.984 83 H N 0.562 119.474 119.070 -0.264 0.000 2.742 83 H HA 0.184 4.740 4.556 0.000 0.000 0.302 83 H C -0.075 175.157 175.328 -0.159 0.000 1.069 83 H CA 0.369 56.303 56.048 -0.190 0.000 1.446 83 H CB 0.021 29.700 29.762 -0.138 0.000 1.462 83 H HN 0.251 nan 8.280 nan 0.000 0.499 87 S N 0.833 116.513 115.700 -0.033 0.000 3.282 87 S HA -0.137 4.334 4.470 0.000 0.000 0.856 87 S C -0.529 174.000 174.600 -0.119 0.000 1.110 87 S CA 0.057 58.256 58.200 -0.002 0.000 1.106 87 S CB -0.473 62.749 63.200 0.037 0.000 0.770 87 S HN 0.933 nan 8.310 nan 0.000 0.262 88 H N 1.720 120.822 119.070 0.054 0.000 2.538 88 H HA 0.735 5.292 4.556 0.000 0.000 0.353 88 H C 0.292 175.843 175.328 0.371 0.000 1.109 88 H CA -0.641 55.485 56.048 0.131 0.000 1.192 88 H CB 1.932 31.521 29.762 -0.288 0.000 1.555 88 H HN 0.592 nan 8.280 nan 0.000 0.518 89 R N 2.715 123.578 120.500 0.605 0.000 2.508 89 R HA 0.352 4.692 4.340 0.000 0.000 0.283 89 R C -2.184 174.280 176.300 0.273 0.000 1.120 89 R CA -0.679 55.653 56.100 0.387 0.000 0.958 89 R CB 1.068 31.494 30.300 0.210 0.000 1.215 89 R HN 0.476 nan 8.270 nan 0.000 0.427 90 L N 1.985 123.237 121.223 0.049 0.000 2.434 90 L HA 0.677 5.017 4.340 0.000 0.000 0.260 90 L C -1.508 175.246 176.870 -0.194 0.000 0.983 90 L CA -0.440 54.269 54.840 -0.218 0.000 0.820 90 L CB 2.228 43.785 42.059 -0.838 0.000 1.361 90 L HN 0.639 nan 8.230 nan 0.000 0.410 91 R N 4.077 124.484 120.500 -0.155 0.000 2.514 91 R HA 0.742 5.082 4.340 0.000 0.000 0.301 91 R C -1.186 174.973 176.300 -0.235 0.000 0.962 91 R CA -0.645 55.304 56.100 -0.251 0.000 0.882 91 R CB 1.818 31.945 30.300 -0.288 0.000 1.143 91 R HN 0.644 nan 8.270 nan 0.000 0.452 92 I N 3.217 123.561 120.570 -0.377 0.000 2.406 92 I HA 0.317 4.488 4.170 0.000 0.000 0.290 92 I C -0.889 174.975 176.117 -0.421 0.000 0.999 92 I CA -0.768 60.365 61.300 -0.278 0.000 1.124 92 I CB 1.117 38.957 38.000 -0.265 0.000 1.289 92 I HN 0.423 nan 8.210 nan 0.000 0.441 93 Y N 3.576 123.752 120.300 -0.207 0.000 2.457 93 Y HA 0.210 4.760 4.550 0.000 0.000 0.333 93 Y C 1.262 177.047 175.900 -0.190 0.000 1.119 93 Y CA -0.503 57.493 58.100 -0.174 0.000 1.143 93 Y CB 1.470 39.888 38.460 -0.070 0.000 1.230 93 Y HN 0.582 nan 8.280 nan 0.000 0.469 94 E N 1.597 121.660 120.200 -0.230 0.000 2.072 94 E HA -0.027 4.324 4.350 0.000 0.000 0.190 94 E C -0.017 176.647 176.600 0.107 0.000 0.982 94 E CA 0.841 57.100 56.400 -0.234 0.000 0.803 94 E CB 0.346 29.664 29.700 -0.637 0.000 0.755 94 E HN 0.603 nan 8.360 nan 0.000 0.453 95 R N 0.317 120.864 120.500 0.078 0.000 2.923 95 R HA 0.338 4.678 4.340 0.000 0.000 0.252 95 R C -0.292 176.060 176.300 0.088 0.000 1.130 95 R CA -0.803 55.342 56.100 0.075 0.000 1.043 95 R CB 1.028 31.313 30.300 -0.024 0.000 1.205 95 R HN 0.044 nan 8.270 nan 0.000 0.495 96 E N 1.024 121.232 120.200 0.014 0.000 2.409 96 E HA -0.049 4.301 4.350 0.000 0.000 0.257 96 E C -0.612 175.935 176.600 -0.088 0.000 1.150 96 E CA 0.095 56.493 56.400 -0.004 0.000 0.942 96 E CB 0.261 29.938 29.700 -0.039 0.000 0.979 96 E HN 0.449 nan 8.360 nan 0.000 0.447 97 D N 0.749 121.034 120.400 -0.192 0.000 2.751 97 D HA -0.230 4.411 4.640 0.000 0.000 0.233 97 D C -0.714 175.382 176.300 -0.340 0.000 1.149 97 D CA 0.902 54.687 54.000 -0.358 0.000 0.682 97 D CB -1.227 39.430 40.800 -0.238 0.000 1.068 97 D HN 0.501 nan 8.370 nan 0.000 0.429 98 Y N -3.202 116.866 120.300 -0.387 0.000 3.689 98 Y HA -0.340 4.210 4.550 0.000 0.000 0.221 98 Y C 1.146 176.827 175.900 -0.367 0.000 1.247 98 Y CA 0.397 58.015 58.100 -0.804 0.000 1.671 98 Y CB -1.916 35.981 38.460 -0.938 0.000 1.521 98 Y HN 0.236 nan 8.280 nan 0.000 0.632 99 R N 0.110 120.603 120.500 -0.012 0.000 2.606 99 R HA 0.730 5.071 4.340 0.000 0.000 0.249 99 R C 1.292 177.619 176.300 0.045 0.000 1.127 99 R CA -0.014 56.097 56.100 0.017 0.000 1.133 99 R CB 0.494 30.780 30.300 -0.022 0.000 1.243 99 R HN 0.476 nan 8.270 nan 0.000 0.558 100 G N 0.646 109.443 108.800 -0.006 0.000 2.752 100 G HA2 -0.298 3.663 3.960 0.000 0.000 0.234 100 G HA3 -0.298 3.663 3.960 0.000 0.000 0.234 100 G C -0.571 174.257 174.900 -0.121 0.000 1.367 100 G CA -0.318 44.736 45.100 -0.077 0.000 0.879 100 G HN 0.537 nan 8.290 nan 0.000 0.563 101 Q N -0.769 118.862 119.800 -0.283 0.000 2.535 101 Q HA 0.516 4.857 4.340 0.000 0.000 0.228 101 Q C 0.640 176.334 176.000 -0.509 0.000 1.062 101 Q CA 0.965 56.598 55.803 -0.284 0.000 0.967 101 Q CB 0.792 29.428 28.738 -0.169 0.000 1.273 101 Q HN 0.958 nan 8.270 nan 0.000 0.554 102 M N -1.563 117.928 119.600 -0.182 0.000 2.644 102 M HA 0.686 5.167 4.480 0.000 0.000 0.273 102 M C -1.546 174.777 176.300 0.037 0.000 1.253 102 M CA -1.024 54.133 55.300 -0.238 0.000 0.852 102 M CB 1.600 33.797 32.600 -0.671 0.000 1.708 102 M HN 0.333 nan 8.290 nan 0.000 0.471 103 V N -2.091 117.744 119.914 -0.131 0.000 3.078 103 V HA 0.836 4.956 4.120 0.000 0.000 0.311 103 V C -1.429 174.508 176.094 -0.262 0.000 1.138 103 V CA -0.469 61.736 62.300 -0.157 0.000 1.007 103 V CB 2.018 33.610 31.823 -0.385 0.000 1.045 103 V HN 1.125 nan 8.190 nan 0.000 0.432 104 E N 2.349 122.457 120.200 -0.153 0.000 2.185 104 E HA 0.644 4.995 4.350 0.000 0.000 0.261 104 E C -0.768 175.806 176.600 -0.042 0.000 0.879 104 E CA -0.798 55.532 56.400 -0.117 0.000 0.756 104 E CB 1.661 31.324 29.700 -0.062 0.000 1.152 104 E HN 0.898 nan 8.360 nan 0.000 0.416 105 I N 0.769 121.316 120.570 -0.039 0.000 2.607 105 I HA 0.522 4.693 4.170 0.000 0.000 0.305 105 I C 0.008 176.252 176.117 0.213 0.000 0.995 105 I CA -0.645 60.710 61.300 0.091 0.000 1.148 105 I CB 2.192 40.265 38.000 0.122 0.000 1.323 105 I HN 0.299 nan 8.210 nan 0.000 0.461 106 T N 1.942 116.666 114.554 0.283 0.000 3.043 106 T HA 0.141 4.492 4.350 0.000 0.000 0.272 106 T C 0.210 175.118 174.700 0.347 0.000 0.990 106 T CA -0.080 62.226 62.100 0.344 0.000 0.897 106 T CB -0.040 68.955 68.868 0.211 0.000 1.111 106 T HN 0.845 nan 8.240 nan 0.000 0.529 107 E N 0.688 121.101 120.200 0.355 0.000 2.446 107 E HA 0.312 4.663 4.350 0.000 0.000 0.267 107 E C -1.793 174.998 176.600 0.318 0.000 0.955 107 E CA -0.587 55.955 56.400 0.236 0.000 0.842 107 E CB 0.777 30.563 29.700 0.145 0.000 1.504 107 E HN -0.157 nan 8.360 nan 0.000 0.438 108 D N 0.121 120.646 120.400 0.208 0.000 2.389 108 D HA 0.258 4.898 4.640 0.000 0.000 0.247 108 D C -0.641 175.809 176.300 0.249 0.000 1.128 108 D CA 0.127 54.284 54.000 0.263 0.000 0.884 108 D CB 0.601 41.523 40.800 0.203 0.000 1.194 108 D HN 0.315 nan 8.370 nan 0.000 0.441 109 C N 1.785 121.247 119.300 0.270 0.000 2.344 109 C HA 0.213 4.674 4.460 0.000 0.000 0.326 109 C C 1.450 176.468 174.990 0.047 0.000 1.201 109 C CA -0.595 58.497 59.018 0.124 0.000 1.410 109 C CB 0.422 28.233 27.740 0.119 0.000 2.070 109 C HN 0.661 nan 8.230 nan 0.000 0.445 110 S N 0.682 116.324 115.700 -0.097 0.000 2.562 110 S HA 0.074 4.545 4.470 0.000 0.000 0.221 110 S C 0.514 174.926 174.600 -0.313 0.000 0.975 110 S CA 0.094 58.047 58.200 -0.412 0.000 0.918 110 S CB 0.052 62.990 63.200 -0.436 0.000 0.772 110 S HN 0.625 nan 8.310 nan 0.000 0.531 111 S N 0.498 116.072 115.700 -0.211 0.000 2.750 111 S HA 0.527 4.998 4.470 0.000 0.000 0.276 111 S C -0.083 174.378 174.600 -0.232 0.000 1.165 111 S CA -0.591 57.497 58.200 -0.187 0.000 1.047 111 S CB 1.336 64.434 63.200 -0.169 0.000 1.056 111 S HN 0.139 nan 8.310 nan 0.000 0.481 112 L N 3.003 124.103 121.223 -0.206 0.000 2.221 112 L HA 0.226 4.567 4.340 0.000 0.000 0.202 112 L C 2.042 178.754 176.870 -0.263 0.000 1.074 112 L CA 1.579 56.288 54.840 -0.217 0.000 0.795 112 L CB -0.448 41.480 42.059 -0.219 0.000 0.960 112 L HN 0.730 nan 8.230 nan 0.000 0.458 113 H N -0.486 118.570 119.070 -0.023 0.000 2.524 113 H HA 0.007 4.563 4.556 0.000 0.000 0.282 113 H C 0.328 175.618 175.328 -0.064 0.000 1.016 113 H CA 1.268 57.310 56.048 -0.010 0.000 1.270 113 H CB 0.026 29.791 29.762 0.005 0.000 1.394 113 H HN 0.467 nan 8.280 nan 0.000 0.568 114 D N -0.883 119.482 120.400 -0.058 0.000 2.720 114 D HA 0.054 4.694 4.640 0.000 0.000 0.285 114 D C 1.494 177.655 176.300 -0.232 0.000 1.359 114 D CA -0.264 53.676 54.000 -0.100 0.000 0.818 114 D CB 0.335 41.101 40.800 -0.056 0.000 1.108 114 D HN -0.027 nan 8.370 nan 0.000 0.474 115 R N -0.422 119.805 120.500 -0.454 0.000 2.257 115 R HA 0.247 4.587 4.340 0.000 0.000 0.195 115 R C -0.388 175.480 176.300 -0.719 0.000 0.921 115 R CA 0.398 56.088 56.100 -0.684 0.000 1.069 115 R CB 0.301 29.976 30.300 -1.041 0.000 1.115 115 R HN 0.077 nan 8.270 nan 0.000 0.571 116 F N -0.412 119.397 119.950 -0.234 0.000 2.461 116 F HA 0.228 4.755 4.527 0.001 0.000 0.337 116 F C 1.862 177.515 175.800 -0.245 0.000 1.079 116 F CA -0.738 57.073 58.000 -0.315 0.000 1.032 116 F CB 0.091 38.642 39.000 -0.749 0.000 1.327 116 F HN 0.099 nan 8.300 nan 0.000 0.491 117 H N -0.953 118.101 119.070 -0.026 0.000 2.545 117 H HA 0.127 4.684 4.556 0.000 0.000 0.282 117 H C -0.577 174.844 175.328 0.156 0.000 1.020 117 H CA 0.455 56.541 56.048 0.063 0.000 1.243 117 H CB -0.630 29.210 29.762 0.129 0.000 1.377 117 H HN 0.326 nan 8.280 nan 0.000 0.581 118 F N -0.857 118.996 119.950 -0.161 0.000 2.563 118 F HA 0.580 5.107 4.527 0.001 0.000 0.316 118 F C 0.707 176.527 175.800 0.033 0.000 1.076 118 F CA -0.996 56.953 58.000 -0.084 0.000 0.921 118 F CB 1.755 40.646 39.000 -0.183 0.000 1.209 118 F HN -0.045 nan 8.300 nan 0.000 0.462 119 S N -0.875 114.982 115.700 0.260 0.000 2.475 119 S HA 0.169 4.639 4.470 0.000 0.000 0.224 119 S C 0.164 174.979 174.600 0.359 0.000 1.042 119 S CA -0.076 58.268 58.200 0.240 0.000 0.935 119 S CB -0.458 62.844 63.200 0.170 0.000 0.801 119 S HN 0.724 nan 8.310 nan 0.000 0.509 120 E N 1.012 121.420 120.200 0.347 0.000 2.313 120 E HA 0.482 4.832 4.350 0.000 0.000 0.276 120 E C -1.009 175.747 176.600 0.259 0.000 1.031 120 E CA -0.025 56.554 56.400 0.298 0.000 0.857 120 E CB 0.901 30.781 29.700 0.300 0.000 1.040 120 E HN 0.395 nan 8.360 nan 0.000 0.408 121 I N 2.674 123.248 120.570 0.006 0.000 2.468 121 I HA 0.178 4.348 4.170 0.000 0.000 0.285 121 I C -0.436 175.406 176.117 -0.458 0.000 1.039 121 I CA -0.305 60.934 61.300 -0.103 0.000 1.074 121 I CB 1.105 39.090 38.000 -0.026 0.000 1.228 121 I HN 0.658 nan 8.210 nan 0.000 0.436 122 H N 2.201 121.274 119.070 0.005 0.000 3.440 122 H HA 0.240 4.796 4.556 0.000 0.000 0.259 122 H C -0.040 175.336 175.328 0.080 0.000 1.120 122 H CA -0.068 56.031 56.048 0.086 0.000 1.191 122 H CB 0.923 30.739 29.762 0.089 0.000 1.537 122 H HN 0.569 nan 8.280 nan 0.000 0.547 123 S N -0.362 115.293 115.700 -0.074 0.000 2.570 123 S HA 0.657 5.127 4.470 0.000 0.000 0.270 123 S C -1.355 173.107 174.600 -0.229 0.000 1.149 123 S CA -0.962 57.283 58.200 0.074 0.000 0.837 123 S CB 1.959 65.300 63.200 0.236 0.000 1.124 123 S HN 0.044 nan 8.310 nan 0.000 0.465 124 F N 0.784 121.062 119.950 0.547 0.000 2.591 124 F HA 0.624 5.151 4.527 0.001 0.000 0.309 124 F C -0.230 175.836 175.800 0.445 0.000 1.098 124 F CA -0.727 57.486 58.000 0.355 0.000 0.937 124 F CB 2.027 41.056 39.000 0.049 0.000 1.250 124 F HN 0.685 nan 8.300 nan 0.000 0.447 125 N N 1.680 120.619 118.700 0.398 0.000 2.524 125 N HA 0.344 5.084 4.740 0.000 0.000 0.261 125 N C -1.645 173.968 175.510 0.170 0.000 0.998 125 N CA -0.374 52.829 53.050 0.256 0.000 0.915 125 N CB 1.598 40.056 38.487 -0.048 0.000 1.187 125 N HN 0.374 nan 8.380 nan 0.000 0.507 126 V N 5.263 125.314 119.914 0.228 0.000 2.326 126 V HA 0.081 4.201 4.120 0.000 0.000 0.249 126 V C 1.462 177.634 176.094 0.130 0.000 1.114 126 V CA -0.311 62.071 62.300 0.137 0.000 1.028 126 V CB 0.240 32.191 31.823 0.213 0.000 1.170 126 V HN 0.602 nan 8.190 nan 0.000 0.494 127 L N 3.136 124.424 121.223 0.108 0.000 2.093 127 L HA 0.142 4.482 4.340 0.000 0.000 0.208 127 L C 1.094 178.036 176.870 0.120 0.000 1.085 127 L CA 1.399 56.298 54.840 0.099 0.000 0.755 127 L CB -0.302 41.806 42.059 0.081 0.000 0.904 127 L HN 0.782 nan 8.230 nan 0.000 0.435 128 E N -1.889 118.422 120.200 0.185 0.000 2.347 128 E HA 0.465 4.816 4.350 0.000 0.000 0.285 128 E C -0.526 176.193 176.600 0.199 0.000 0.925 128 E CA 0.008 56.501 56.400 0.156 0.000 0.779 128 E CB 1.193 30.955 29.700 0.104 0.000 1.233 128 E HN 0.147 nan 8.360 nan 0.000 0.414 129 G N 2.091 110.952 108.800 0.101 0.000 2.730 129 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 129 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 129 G C -1.450 173.658 174.900 0.346 0.000 1.343 129 G CA -0.385 44.721 45.100 0.009 0.000 0.826 129 G HN 0.347 nan 8.290 nan 0.000 0.582 130 W N -0.358 120.968 121.300 0.044 0.000 2.390 130 W HA 0.755 5.415 4.660 0.001 0.000 0.312 130 W C -0.234 176.335 176.519 0.082 0.000 1.123 130 W CA -0.557 56.866 57.345 0.130 0.000 1.202 130 W CB 0.979 30.460 29.460 0.034 0.000 1.251 130 W HN 0.586 nan 8.180 nan 0.000 0.511 131 W N 1.661 123.027 121.300 0.111 0.000 2.882 131 W HA 0.671 5.331 4.660 0.001 0.000 0.345 131 W C -1.032 175.365 176.519 -0.203 0.000 1.125 131 W CA -1.076 56.226 57.345 -0.071 0.000 1.167 131 W CB 1.077 30.468 29.460 -0.114 0.000 1.431 131 W HN -0.189 nan 8.180 nan 0.000 0.543 132 V N 4.142 124.027 119.914 -0.047 0.000 2.495 132 V HA 0.424 4.544 4.120 0.000 0.000 0.298 132 V C -0.546 175.402 176.094 -0.243 0.000 1.031 132 V CA -1.140 61.002 62.300 -0.263 0.000 0.871 132 V CB 1.446 32.953 31.823 -0.527 0.000 0.988 132 V HN 0.391 nan 8.190 nan 0.000 0.432 133 L N 5.635 126.642 121.223 -0.359 0.000 2.307 133 L HA 0.628 4.968 4.340 0.000 0.000 0.284 133 L C -1.439 175.232 176.870 -0.331 0.000 1.023 133 L CA -0.248 54.411 54.840 -0.302 0.000 0.810 133 L CB 1.531 43.306 42.059 -0.472 0.000 1.231 133 L HN 0.614 nan 8.230 nan 0.000 0.423 134 Y N 1.759 122.068 120.300 0.016 0.000 2.487 134 Y HA 0.213 4.763 4.550 0.000 0.000 0.337 134 Y C 1.162 177.113 175.900 0.084 0.000 1.076 134 Y CA -0.771 57.353 58.100 0.039 0.000 1.115 134 Y CB 1.406 39.916 38.460 0.083 0.000 1.235 134 Y HN 0.663 nan 8.280 nan 0.000 0.468 135 E N 0.455 120.809 120.200 0.257 0.000 2.299 135 E HA 0.047 4.398 4.350 0.000 0.000 0.193 135 E C -0.117 176.598 176.600 0.193 0.000 0.998 135 E CA 0.826 57.379 56.400 0.254 0.000 0.851 135 E CB 0.433 30.284 29.700 0.251 0.000 0.795 135 E HN 0.563 nan 8.360 nan 0.000 0.492 136 M N 1.324 121.023 119.600 0.166 0.000 2.811 136 M HA 0.273 4.753 4.480 0.000 0.000 0.303 136 M C 0.090 176.401 176.300 0.017 0.000 1.227 136 M CA -0.894 54.461 55.300 0.091 0.000 0.874 136 M CB 2.086 34.726 32.600 0.067 0.000 1.681 136 M HN -0.026 nan 8.290 nan 0.000 0.500 137 T N -1.798 112.732 114.554 -0.040 0.000 2.849 137 T HA 0.244 4.594 4.350 0.000 0.000 0.284 137 T C 0.434 174.972 174.700 -0.271 0.000 1.004 137 T CA -0.442 61.569 62.100 -0.149 0.000 1.021 137 T CB 0.524 69.329 68.868 -0.105 0.000 1.013 137 T HN 0.827 nan 8.240 nan 0.000 0.527 138 N N 0.447 118.851 118.700 -0.493 0.000 2.721 138 N HA -0.249 4.491 4.740 0.000 0.000 0.249 138 N C -0.995 174.157 175.510 -0.596 0.000 1.072 138 N CA 0.933 53.606 53.050 -0.628 0.000 0.710 138 N CB -2.225 36.099 38.487 -0.272 0.000 0.993 138 N HN 0.843 nan 8.380 nan 0.000 0.547 139 Y N -2.986 117.073 120.300 -0.401 0.000 3.078 139 Y HA -0.330 4.221 4.550 0.000 0.000 0.202 139 Y C 0.672 176.269 175.900 -0.505 0.000 1.322 139 Y CA 0.780 58.300 58.100 -0.968 0.000 1.118 139 Y CB -1.732 36.162 38.460 -0.944 0.000 1.343 139 Y HN 0.236 nan 8.280 nan 0.000 0.499 140 R N -0.045 120.396 120.500 -0.097 0.000 2.912 140 R HA 0.835 5.175 4.340 0.000 0.000 0.262 140 R C 0.886 177.301 176.300 0.192 0.000 1.057 140 R CA -0.595 55.557 56.100 0.086 0.000 0.981 140 R CB 1.572 31.893 30.300 0.034 0.000 1.201 140 R HN 0.749 nan 8.270 nan 0.000 0.484 141 G N 0.973 109.877 108.800 0.174 0.000 2.725 141 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 141 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 141 G C -0.746 174.229 174.900 0.125 0.000 1.357 141 G CA -0.691 44.498 45.100 0.148 0.000 0.866 141 G HN 0.443 nan 8.290 nan 0.000 0.548 142 R N 0.704 121.215 120.500 0.019 0.000 2.537 142 R HA 0.093 4.433 4.340 0.000 0.000 0.281 142 R C 0.572 176.580 176.300 -0.487 0.000 0.988 142 R CA 0.645 56.615 56.100 -0.217 0.000 1.077 142 R CB 0.057 30.219 30.300 -0.230 0.000 0.932 142 R HN 0.621 nan 8.270 nan 0.000 0.409 143 Q N 2.610 122.045 119.800 -0.609 0.000 2.274 143 Q HA 0.412 4.753 4.340 0.000 0.000 0.260 143 Q C -1.274 174.272 176.000 -0.757 0.000 0.974 143 Q CA -0.511 54.889 55.803 -0.672 0.000 0.876 143 Q CB 1.761 30.249 28.738 -0.417 0.000 1.297 143 Q HN 0.414 nan 8.270 nan 0.000 0.446 144 Y N 0.614 120.776 120.300 -0.230 0.000 2.386 144 Y HA 0.303 4.854 4.550 0.001 0.000 0.334 144 Y C -0.638 175.164 175.900 -0.163 0.000 1.002 144 Y CA -0.871 57.166 58.100 -0.105 0.000 1.068 144 Y CB 1.265 39.715 38.460 -0.017 0.000 1.203 144 Y HN 0.466 nan 8.280 nan 0.000 0.443 145 L N 5.241 126.528 121.223 0.107 0.000 2.349 145 L HA 0.527 4.868 4.340 0.000 0.000 0.275 145 L C -1.253 175.625 176.870 0.014 0.000 1.115 145 L CA -0.445 54.441 54.840 0.077 0.000 0.820 145 L CB 0.824 43.015 42.059 0.221 0.000 1.135 145 L HN 0.716 nan 8.230 nan 0.000 0.445 146 L N 6.280 127.457 121.223 -0.077 0.000 2.343 146 L HA 0.506 4.846 4.340 0.000 0.000 0.278 146 L C 0.017 176.812 176.870 -0.126 0.000 0.996 146 L CA -0.706 53.987 54.840 -0.245 0.000 0.831 146 L CB 1.512 43.255 42.059 -0.527 0.000 1.232 146 L HN 0.652 nan 8.230 nan 0.000 0.413 147 R N 2.948 123.347 120.500 -0.169 0.000 2.674 147 R HA 0.610 4.950 4.340 0.000 0.000 0.266 147 R C -2.859 173.330 176.300 -0.185 0.000 1.016 147 R CA -2.148 53.548 56.100 -0.673 0.000 1.062 147 R CB 0.724 30.314 30.300 -1.185 0.000 1.142 147 R HN 0.135 nan 8.270 nan 0.000 0.517 148 P HA 0.102 nan 4.420 nan 0.000 0.258 148 P C -0.427 176.865 177.300 -0.014 0.000 1.172 148 P CA 1.093 64.177 63.100 -0.027 0.000 0.762 148 P CB 0.337 32.014 31.700 -0.038 0.000 0.764 149 G N 2.561 111.388 108.800 0.046 0.000 2.333 149 G HA2 0.095 4.056 3.960 0.000 0.000 0.288 149 G HA3 0.095 4.056 3.960 0.000 0.000 0.288 149 G C -2.017 172.798 174.900 -0.141 0.000 1.286 149 G CA -0.701 44.340 45.100 -0.098 0.000 0.865 149 G HN 0.310 nan 8.290 nan 0.000 0.506 150 D N -0.070 120.160 120.400 -0.282 0.000 2.175 150 D HA 0.549 5.190 4.640 0.000 0.000 0.248 150 D C -1.087 174.939 176.300 -0.456 0.000 1.047 150 D CA 0.279 54.205 54.000 -0.123 0.000 0.883 150 D CB 1.690 42.477 40.800 -0.022 0.000 1.180 150 D HN 0.308 nan 8.370 nan 0.000 0.438 151 Y N 0.797 121.274 120.300 0.295 0.000 2.535 151 Y HA 0.221 4.771 4.550 0.000 0.000 0.351 151 Y C 1.408 177.491 175.900 0.304 0.000 1.050 151 Y CA -0.513 57.804 58.100 0.361 0.000 1.168 151 Y CB 0.642 39.468 38.460 0.610 0.000 1.116 151 Y HN 0.147 nan 8.280 nan 0.000 0.654 152 R N 0.354 120.889 120.500 0.059 0.000 2.092 152 R HA 0.083 4.423 4.340 0.000 0.000 0.231 152 R C 0.433 176.704 176.300 -0.048 0.000 1.119 152 R CA 0.996 56.995 56.100 -0.167 0.000 0.970 152 R CB 0.247 30.305 30.300 -0.403 0.000 0.864 152 R HN 0.203 nan 8.270 nan 0.000 0.440 153 R N -0.087 120.367 120.500 -0.076 0.000 2.803 153 R HA 0.092 4.432 4.340 0.000 0.000 0.276 153 R C 0.725 176.709 176.300 -0.527 0.000 0.978 153 R CA -0.542 55.438 56.100 -0.200 0.000 0.939 153 R CB 0.846 31.016 30.300 -0.217 0.000 1.179 153 R HN 0.109 nan 8.270 nan 0.000 0.472 154 Y N 0.543 120.290 120.300 -0.922 0.000 2.256 154 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 154 Y C 1.711 176.702 175.900 -1.516 0.000 1.155 154 Y CA 1.478 58.397 58.100 -1.969 0.000 1.203 154 Y CB -0.622 37.117 38.460 -1.202 0.000 0.980 154 Y HN 0.535 nan 8.280 nan 0.000 0.530 155 H N 0.589 119.050 119.070 -1.015 0.000 2.422 155 H HA -0.142 4.414 4.556 0.000 0.000 0.298 155 H C 1.231 176.341 175.328 -0.363 0.000 1.098 155 H CA 1.471 57.158 56.048 -0.603 0.000 1.315 155 H CB -0.301 29.152 29.762 -0.515 0.000 1.382 155 H HN 0.528 nan 8.280 nan 0.000 0.523 156 D N 0.691 120.972 120.400 -0.199 0.000 2.221 156 D HA -0.145 4.495 4.640 0.000 0.000 0.204 156 D C 1.722 178.189 176.300 0.277 0.000 0.982 156 D CA 0.955 54.981 54.000 0.043 0.000 0.857 156 D CB -0.483 40.383 40.800 0.110 0.000 0.934 156 D HN 0.705 nan 8.370 nan 0.000 0.475 157 W N -0.162 121.249 121.300 0.185 0.000 3.330 157 W HA 0.495 5.156 4.660 0.000 0.000 0.348 157 W C 1.122 177.623 176.519 -0.029 0.000 1.205 157 W CA -0.135 57.252 57.345 0.070 0.000 1.841 157 W CB -0.342 29.037 29.460 -0.135 0.000 1.084 157 W HN -0.002 nan 8.180 nan 0.000 0.665 158 G N 0.290 109.120 108.800 0.050 0.000 2.159 158 G HA2 -0.110 3.850 3.960 0.000 0.000 0.256 158 G HA3 -0.110 3.850 3.960 0.000 0.000 0.256 158 G C 0.524 175.477 174.900 0.088 0.000 0.977 158 G CA -0.049 45.119 45.100 0.113 0.000 0.652 158 G HN 0.894 nan 8.290 nan 0.000 0.531 159 A N -0.241 122.478 122.820 -0.168 0.000 2.286 159 A HA 0.795 5.116 4.320 0.000 0.000 0.286 159 A C 1.461 179.141 177.584 0.160 0.000 1.097 159 A CA 1.107 53.134 52.037 -0.017 0.000 0.821 159 A CB 0.629 19.508 19.000 -0.202 0.000 1.076 159 A HN 1.433 nan 8.150 nan 0.000 0.490 160 T N -1.963 112.728 114.554 0.229 0.000 3.069 160 T HA 0.241 4.591 4.350 0.000 0.000 0.252 160 T C 0.169 175.001 174.700 0.220 0.000 1.053 160 T CA 0.344 62.604 62.100 0.267 0.000 0.964 160 T CB -0.803 68.188 68.868 0.205 0.000 1.005 160 T HN 0.877 nan 8.240 nan 0.000 0.532 161 N N -0.258 118.440 118.700 -0.005 0.000 2.853 161 N HA 0.619 5.360 4.740 0.000 0.000 0.258 161 N C 0.157 175.255 175.510 -0.686 0.000 1.444 161 N CA -0.585 52.261 53.050 -0.340 0.000 0.837 161 N CB 0.920 39.363 38.487 -0.073 0.000 1.489 161 N HN -0.032 nan 8.380 nan 0.000 0.529 162 A N -0.734 121.684 122.820 -0.670 0.000 2.275 162 A HA 0.228 4.548 4.320 0.000 0.000 0.212 162 A C 0.411 178.027 177.584 0.054 0.000 1.201 162 A CA -0.202 51.622 52.037 -0.355 0.000 0.843 162 A CB -0.439 18.385 19.000 -0.294 0.000 0.873 162 A HN 0.500 nan 8.150 nan 0.000 0.492 163 R N 0.433 120.977 120.500 0.074 0.000 2.458 163 R HA 0.292 4.633 4.340 0.000 0.000 0.303 163 R C -0.546 175.911 176.300 0.262 0.000 1.013 163 R CA 0.475 56.672 56.100 0.161 0.000 1.026 163 R CB 0.401 30.782 30.300 0.134 0.000 0.948 163 R HN 0.309 nan 8.270 nan 0.000 0.417 164 V N -0.168 119.916 119.914 0.283 0.000 2.925 164 V HA 0.809 4.930 4.120 0.000 0.000 0.311 164 V C 0.252 176.478 176.094 0.220 0.000 1.104 164 V CA -0.420 62.015 62.300 0.226 0.000 0.954 164 V CB 2.057 33.970 31.823 0.149 0.000 1.022 164 V HN 0.784 nan 8.190 nan 0.000 0.427 165 G N 1.597 110.477 108.800 0.134 0.000 2.535 165 G HA2 0.555 4.516 3.960 0.000 0.000 0.191 165 G HA3 0.555 4.516 3.960 0.000 0.000 0.191 165 G C 0.236 175.125 174.900 -0.019 0.000 1.242 165 G CA 0.653 45.801 45.100 0.079 0.000 0.797 165 G HN 1.528 nan 8.290 nan 0.000 0.863 166 S N -0.883 114.840 115.700 0.039 0.000 2.565 166 S HA 0.767 5.237 4.470 0.000 0.000 0.269 166 S C -1.643 173.107 174.600 0.249 0.000 1.153 166 S CA -0.692 57.526 58.200 0.030 0.000 0.835 166 S CB 2.171 65.205 63.200 -0.277 0.000 1.122 166 S HN 0.209 nan 8.310 nan 0.000 0.462 167 L N 1.508 122.906 121.223 0.292 0.000 2.438 167 L HA 0.739 5.079 4.340 0.000 0.000 0.270 167 L C -0.777 176.384 176.870 0.484 0.000 0.972 167 L CA -0.634 54.396 54.840 0.317 0.000 0.831 167 L CB 2.098 44.221 42.059 0.107 0.000 1.273 167 L HN 0.996 nan 8.230 nan 0.000 0.405 168 R N 2.485 123.242 120.500 0.428 0.000 2.621 168 R HA 0.637 4.977 4.340 0.000 0.000 0.284 168 R C -1.183 175.069 176.300 -0.080 0.000 0.998 168 R CA -0.961 55.251 56.100 0.186 0.000 0.895 168 R CB 1.508 31.754 30.300 -0.089 0.000 1.195 168 R HN 0.425 nan 8.270 nan 0.000 0.450 169 R N 1.841 122.065 120.500 -0.460 0.000 2.522 169 R HA 0.184 4.524 4.340 0.000 0.000 0.284 169 R C -0.088 175.796 176.300 -0.694 0.000 1.032 169 R CA 0.353 55.801 56.100 -1.087 0.000 1.049 169 R CB 0.812 30.148 30.300 -1.607 0.000 0.956 169 R HN 0.732 nan 8.270 nan 0.000 0.422 170 A N 3.731 126.203 122.820 -0.581 0.000 2.666 170 A HA 0.289 4.609 4.320 0.000 0.000 0.301 170 A C -0.307 177.135 177.584 -0.237 0.000 1.470 170 A CA -0.230 51.562 52.037 -0.408 0.000 1.159 170 A CB 0.224 19.059 19.000 -0.275 0.000 1.116 170 A HN 0.462 nan 8.150 nan 0.000 0.548 171 V N 2.373 122.112 119.914 -0.292 0.000 3.049 171 V HA 0.438 4.558 4.120 0.000 0.000 0.309 171 V C -0.959 174.826 176.094 -0.514 0.000 1.148 171 V CA -0.840 61.191 62.300 -0.448 0.000 0.990 171 V CB 2.335 33.776 31.823 -0.636 0.000 1.039 171 V HN 0.879 nan 8.190 nan 0.000 0.430 172 D N 2.952 123.091 120.400 -0.435 0.000 2.350 172 D HA 0.375 5.016 4.640 0.000 0.000 0.249 172 D C -1.150 174.956 176.300 -0.323 0.000 1.119 172 D CA 0.204 54.041 54.000 -0.271 0.000 0.886 172 D CB 0.667 41.392 40.800 -0.125 0.000 1.195 172 D HN 0.316 nan 8.370 nan 0.000 0.437 173 F N 4.269 124.259 119.950 0.066 0.000 2.564 173 F HA 0.386 4.913 4.527 0.000 0.000 0.361 173 F C -0.972 174.872 175.800 0.072 0.000 1.161 173 F CA -0.611 57.413 58.000 0.040 0.000 1.198 173 F CB -0.027 38.980 39.000 0.010 0.000 1.424 173 F HN 0.324 nan 8.300 nan 0.000 0.517 174 Y N 0.000 120.394 120.300 0.157 0.000 2.660 174 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 174 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 174 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758