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 1gcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGHCYECSS DCPNLQPYFS RCNSIRVDSG CWMLYERPNY DATA SEQUENCE QGHQYFLRRG DYPDYQQWMG FNDSIRSCRL IPQHTGTFRM RIYERDDFRG DATA SEQUENCE QMSEITDDCP SLQDRFHLTE VHSLNVLEGS WVLYEMPSYR GRQYLLRPGE DATA SEQUENCE YRRYLDWGAM NAKVGSLRRV MDFY 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 175.132 174.900 0.387 0.000 0.946 1 G CA 0.000 45.223 45.100 0.205 0.000 0.502 2 K N 1.997 122.661 120.400 0.440 0.000 2.581 2 K HA 0.679 5.006 4.320 0.012 0.000 0.249 2 K C -1.603 174.977 176.600 -0.033 0.000 0.966 2 K CA -0.785 55.608 56.287 0.175 0.000 0.811 2 K CB 1.938 34.468 32.500 0.049 0.000 1.223 2 K HN 0.537 nan 8.250 nan 0.000 0.438 3 I N 2.513 122.851 120.570 -0.387 0.000 2.686 3 I HA 0.461 4.638 4.170 0.012 0.000 0.295 3 I C -1.405 174.252 176.117 -0.767 0.000 1.114 3 I CA -0.414 60.411 61.300 -0.791 0.000 1.038 3 I CB 2.550 39.586 38.000 -1.605 0.000 1.238 3 I HN 0.576 nan 8.210 nan 0.000 0.420 4 T N 6.800 120.934 114.554 -0.700 0.000 2.812 4 T HA 0.526 4.884 4.350 0.012 0.000 0.282 4 T C -0.880 173.423 174.700 -0.660 0.000 0.990 4 T CA -0.184 61.557 62.100 -0.598 0.000 0.960 4 T CB 0.734 69.442 68.868 -0.267 0.000 0.948 4 T HN 0.208 nan 8.240 nan 0.000 0.438 5 F N 2.464 122.147 119.950 -0.445 0.000 2.421 5 F HA 0.603 5.137 4.527 0.012 0.000 0.337 5 F C -0.255 175.190 175.800 -0.592 0.000 1.105 5 F CA -0.892 56.794 58.000 -0.524 0.000 1.049 5 F CB 0.914 39.286 39.000 -1.047 0.000 1.139 5 F HN 0.469 nan 8.300 nan 0.000 0.479 6 Y N 0.895 121.132 120.300 -0.105 0.000 2.446 6 Y HA 0.292 4.849 4.550 0.012 0.000 0.345 6 Y C 1.085 177.006 175.900 0.035 0.000 0.984 6 Y CA -0.969 57.115 58.100 -0.027 0.000 1.058 6 Y CB 1.547 40.032 38.460 0.042 0.000 1.220 6 Y HN 0.629 nan 8.280 nan 0.000 0.455 7 E N 0.607 120.949 120.200 0.236 0.000 2.158 7 E HA -0.059 4.298 4.350 0.012 0.000 0.191 7 E C -0.502 176.229 176.600 0.219 0.000 0.982 7 E CA 0.864 57.419 56.400 0.258 0.000 0.823 7 E CB 0.312 30.177 29.700 0.274 0.000 0.766 7 E HN 0.638 nan 8.360 nan 0.000 0.468 8 D N -0.087 120.428 120.400 0.193 0.000 2.442 8 D HA 0.230 4.877 4.640 0.012 0.000 0.254 8 D C -0.024 176.296 176.300 0.032 0.000 1.069 8 D CA -0.544 53.523 54.000 0.110 0.000 1.017 8 D CB 0.948 41.802 40.800 0.089 0.000 1.172 8 D HN -0.160 nan 8.370 nan 0.000 0.561 9 R N -0.577 119.892 120.500 -0.050 0.000 2.643 9 R HA 0.349 4.696 4.340 0.012 0.000 0.270 9 R C 0.869 177.000 176.300 -0.282 0.000 1.061 9 R CA 0.586 56.581 56.100 -0.175 0.000 1.107 9 R CB 0.285 30.498 30.300 -0.144 0.000 0.999 9 R HN 0.695 nan 8.270 nan 0.000 0.460 10 G N 3.068 111.554 108.800 -0.523 0.000 2.305 10 G HA2 -0.297 3.671 3.960 0.012 0.000 0.287 10 G HA3 -0.297 3.671 3.960 0.012 0.000 0.287 10 G C 0.068 174.708 174.900 -0.433 0.000 1.036 10 G CA 0.341 45.108 45.100 -0.554 0.000 0.887 10 G HN 0.756 nan 8.290 nan 0.000 0.505 11 F N -2.704 117.041 119.950 -0.342 0.000 3.067 11 F HA -0.212 4.322 4.527 0.012 0.000 0.279 11 F C 0.972 176.587 175.800 -0.310 0.000 0.945 11 F CA 1.282 58.797 58.000 -0.809 0.000 0.948 11 F CB -1.830 36.580 39.000 -0.984 0.000 0.898 11 F HN 0.459 nan 8.300 nan 0.000 0.746 12 Q N 0.597 120.414 119.800 0.028 0.000 2.205 12 Q HA 0.728 5.075 4.340 0.012 0.000 0.249 12 Q C 1.034 177.177 176.000 0.238 0.000 0.948 12 Q CA 0.205 56.092 55.803 0.141 0.000 0.895 12 Q CB 1.588 30.367 28.738 0.068 0.000 1.249 12 Q HN 0.545 nan 8.270 nan 0.000 0.458 13 G N 0.611 109.541 108.800 0.216 0.000 2.645 13 G HA2 -0.298 3.669 3.960 0.012 0.000 0.239 13 G HA3 -0.298 3.669 3.960 0.012 0.000 0.239 13 G C -0.469 174.580 174.900 0.249 0.000 1.331 13 G CA 0.095 45.326 45.100 0.218 0.000 0.890 13 G HN 0.802 nan 8.290 nan 0.000 0.572 14 H N 0.178 119.330 119.070 0.137 0.000 3.064 14 H HA 0.382 4.946 4.556 0.012 0.000 0.329 14 H C 1.227 176.590 175.328 0.059 0.000 1.020 14 H CA 1.103 57.220 56.048 0.115 0.000 1.402 14 H CB -0.160 29.685 29.762 0.138 0.000 1.379 14 H HN 1.159 nan 8.280 nan 0.000 0.594 15 C N 3.678 122.651 119.300 -0.544 0.000 3.213 15 C HA 0.741 5.208 4.460 0.012 0.000 0.319 15 C C -1.259 173.460 174.990 -0.452 0.000 1.386 15 C CA -1.172 57.490 59.018 -0.593 0.000 1.494 15 C CB 0.832 27.967 27.740 -1.008 0.000 1.905 15 C HN 0.843 nan 8.230 nan 0.000 0.456 16 Y N 1.042 121.078 120.300 -0.442 0.000 2.390 16 Y HA 0.501 5.058 4.550 0.012 0.000 0.324 16 Y C -0.727 175.076 175.900 -0.162 0.000 1.151 16 Y CA -0.396 57.596 58.100 -0.180 0.000 1.053 16 Y CB 1.204 39.752 38.460 0.146 0.000 1.277 16 Y HN 0.977 nan 8.280 nan 0.000 0.432 17 E N 5.015 124.748 120.200 -0.777 0.000 2.266 17 E HA 0.591 4.949 4.350 0.012 0.000 0.277 17 E C -1.094 175.011 176.600 -0.825 0.000 1.018 17 E CA -0.833 55.175 56.400 -0.652 0.000 0.840 17 E CB 1.992 31.448 29.700 -0.407 0.000 1.082 17 E HN 0.635 nan 8.360 nan 0.000 0.395 18 C N 2.271 121.315 119.300 -0.428 0.000 2.712 18 C HA 0.645 5.113 4.460 0.012 0.000 0.308 18 C C 0.346 175.373 174.990 0.062 0.000 1.201 18 C CA 0.103 59.032 59.018 -0.147 0.000 1.554 18 C CB 1.267 29.150 27.740 0.238 0.000 2.117 18 C HN 0.903 nan 8.230 nan 0.000 0.480 19 S N 1.872 117.695 115.700 0.205 0.000 3.009 19 S HA 0.474 4.951 4.470 0.012 0.000 0.254 19 S C -0.206 174.572 174.600 0.297 0.000 1.004 19 S CA 0.395 58.777 58.200 0.303 0.000 1.119 19 S CB -0.482 62.794 63.200 0.126 0.000 1.075 19 S HN 1.868 nan 8.310 nan 0.000 0.618 20 S N -0.152 115.765 115.700 0.362 0.000 2.611 20 S HA 0.554 5.031 4.470 0.012 0.000 0.268 20 S C -1.857 172.938 174.600 0.326 0.000 1.156 20 S CA -0.857 57.483 58.200 0.234 0.000 0.817 20 S CB 0.461 63.757 63.200 0.160 0.000 1.122 20 S HN 0.035 nan 8.310 nan 0.000 0.466 21 D N 0.319 120.857 120.400 0.229 0.000 2.378 21 D HA 0.342 4.989 4.640 0.012 0.000 0.238 21 D C -0.442 176.081 176.300 0.372 0.000 1.180 21 D CA 0.121 54.314 54.000 0.322 0.000 0.895 21 D CB 1.000 41.938 40.800 0.231 0.000 1.192 21 D HN 0.702 nan 8.370 nan 0.000 0.438 22 C N 3.075 122.641 119.300 0.444 0.000 2.660 22 C HA 0.319 4.786 4.460 0.012 0.000 0.336 22 C C -2.040 173.082 174.990 0.220 0.000 1.058 22 C CA -1.546 57.674 59.018 0.337 0.000 1.368 22 C CB 0.817 28.771 27.740 0.357 0.000 1.884 22 C HN 0.406 nan 8.230 nan 0.000 0.454 23 P HA 0.079 nan 4.420 nan 0.000 0.237 23 P C -0.232 176.891 177.300 -0.295 0.000 1.178 23 P CA 1.006 63.819 63.100 -0.478 0.000 0.766 23 P CB -0.042 31.392 31.700 -0.443 0.000 0.876 24 N N -0.108 118.520 118.700 -0.121 0.000 2.594 24 N HA 0.173 4.921 4.740 0.012 0.000 0.280 24 N C 0.119 175.545 175.510 -0.139 0.000 1.156 24 N CA -0.299 52.657 53.050 -0.156 0.000 0.831 24 N CB 0.325 38.709 38.487 -0.171 0.000 1.379 24 N HN -0.250 nan 8.380 nan 0.000 0.536 25 L N 2.295 123.400 121.223 -0.196 0.000 2.509 25 L HA 0.037 4.384 4.340 0.012 0.000 0.222 25 L C 1.932 178.441 176.870 -0.601 0.000 1.123 25 L CA 0.395 55.058 54.840 -0.296 0.000 0.856 25 L CB 0.019 41.847 42.059 -0.385 0.000 0.985 25 L HN 0.582 nan 8.230 nan 0.000 0.456 26 Q N 0.410 119.904 119.800 -0.509 0.000 2.173 26 Q HA -0.208 4.139 4.340 0.012 0.000 0.208 26 Q C -0.769 174.927 176.000 -0.507 0.000 0.989 26 Q CA 1.359 56.858 55.803 -0.506 0.000 0.872 26 Q CB -1.650 26.889 28.738 -0.331 0.000 0.909 26 Q HN 0.383 nan 8.270 nan 0.000 0.420 27 P HA -0.113 nan 4.420 nan 0.000 0.234 27 P C -0.003 176.913 177.300 -0.641 0.000 1.167 27 P CA 1.014 63.737 63.100 -0.629 0.000 0.763 27 P CB 0.009 31.215 31.700 -0.824 0.000 0.835 28 Y N -1.244 118.865 120.300 -0.318 0.000 2.503 28 Y HA 0.281 4.838 4.550 0.012 0.000 0.277 28 Y C 0.930 176.935 175.900 0.175 0.000 1.102 28 Y CA -0.332 57.639 58.100 -0.214 0.000 1.261 28 Y CB -0.099 37.861 38.460 -0.834 0.000 1.096 28 Y HN -0.132 nan 8.280 nan 0.000 0.546 29 F N -2.987 117.015 119.950 0.087 0.000 2.688 29 F HA 0.452 4.986 4.527 0.012 0.000 0.308 29 F C 0.509 176.349 175.800 0.068 0.000 1.117 29 F CA -1.220 56.883 58.000 0.172 0.000 0.976 29 F CB 0.600 39.733 39.000 0.222 0.000 1.291 29 F HN -0.247 nan 8.300 nan 0.000 0.439 30 S N 1.031 116.839 115.700 0.181 0.000 2.478 30 S HA 0.282 4.760 4.470 0.012 0.000 0.222 30 S C 0.386 175.062 174.600 0.127 0.000 1.008 30 S CA 0.460 58.693 58.200 0.055 0.000 0.928 30 S CB -0.164 63.071 63.200 0.059 0.000 0.781 30 S HN 0.950 nan 8.310 nan 0.000 0.518 31 R N -1.260 119.432 120.500 0.319 0.000 2.781 31 R HA 0.729 5.076 4.340 0.012 0.000 0.269 31 R C -2.038 174.558 176.300 0.494 0.000 1.025 31 R CA -0.925 55.372 56.100 0.329 0.000 0.914 31 R CB 1.050 31.483 30.300 0.223 0.000 1.236 31 R HN 0.127 nan 8.270 nan 0.000 0.465 32 C N 1.772 121.326 119.300 0.424 0.000 2.442 32 C HA 0.510 4.977 4.460 0.012 0.000 0.335 32 C C -0.438 174.846 174.990 0.489 0.000 1.134 32 C CA -0.532 58.739 59.018 0.421 0.000 1.344 32 C CB 0.453 28.463 27.740 0.450 0.000 1.956 32 C HN 0.936 nan 8.230 nan 0.000 0.438 33 N N 2.297 121.237 118.700 0.400 0.000 2.187 33 N HA 0.130 4.877 4.740 0.012 0.000 0.212 33 N C -0.297 175.359 175.510 0.244 0.000 1.152 33 N CA 0.352 53.591 53.050 0.315 0.000 0.872 33 N CB 0.879 39.462 38.487 0.160 0.000 1.025 33 N HN 0.881 nan 8.380 nan 0.000 0.514 34 S N -0.293 115.654 115.700 0.412 0.000 2.558 34 S HA 0.616 5.093 4.470 0.012 0.000 0.277 34 S C -1.263 173.546 174.600 0.348 0.000 1.143 34 S CA -0.794 57.547 58.200 0.235 0.000 0.865 34 S CB 1.456 64.404 63.200 -0.421 0.000 1.102 34 S HN 0.011 nan 8.310 nan 0.000 0.454 35 I N 1.062 121.859 120.570 0.379 0.000 2.827 35 I HA 0.579 4.756 4.170 0.012 0.000 0.298 35 I C -0.645 175.722 176.117 0.417 0.000 1.235 35 I CA -0.628 60.800 61.300 0.213 0.000 1.021 35 I CB 2.634 40.444 38.000 -0.318 0.000 1.259 35 I HN 0.804 nan 8.210 nan 0.000 0.427 36 R N 4.797 125.430 120.500 0.220 0.000 2.435 36 R HA 0.640 4.987 4.340 0.012 0.000 0.308 36 R C -1.886 174.374 176.300 -0.066 0.000 0.975 36 R CA -0.475 55.701 56.100 0.126 0.000 0.867 36 R CB 1.628 31.928 30.300 0.000 0.000 1.171 36 R HN 0.444 nan 8.270 nan 0.000 0.470 37 V N 5.411 125.331 119.914 0.011 0.000 2.368 37 V HA 0.096 4.224 4.120 0.012 0.000 0.266 37 V C 0.289 176.399 176.094 0.028 0.000 1.045 37 V CA -0.166 62.098 62.300 -0.059 0.000 0.899 37 V CB 1.331 33.202 31.823 0.081 0.000 1.006 37 V HN 0.846 nan 8.190 nan 0.000 0.470 38 D N 2.386 122.785 120.400 -0.001 0.000 2.240 38 D HA 0.070 4.717 4.640 0.012 0.000 0.206 38 D C 0.870 177.217 176.300 0.077 0.000 0.963 38 D CA 1.020 55.029 54.000 0.014 0.000 0.863 38 D CB 0.789 41.578 40.800 -0.018 0.000 0.973 38 D HN 0.694 nan 8.370 nan 0.000 0.501 39 S N -1.454 114.339 115.700 0.155 0.000 2.552 39 S HA 0.562 5.039 4.470 0.012 0.000 0.272 39 S C -0.042 174.747 174.600 0.314 0.000 1.150 39 S CA -0.102 58.211 58.200 0.189 0.000 0.849 39 S CB 2.115 65.385 63.200 0.117 0.000 1.113 39 S HN 0.391 nan 8.310 nan 0.000 0.458 40 G N 0.123 109.055 108.800 0.219 0.000 2.712 40 G HA2 0.022 3.989 3.960 0.012 0.000 0.683 40 G HA3 0.022 3.989 3.960 0.012 0.000 0.683 40 G C -0.412 174.539 174.900 0.084 0.000 1.320 40 G CA -0.512 44.635 45.100 0.078 0.000 0.847 40 G HN 1.691 nan 8.290 nan 0.000 0.553 41 C N -0.156 119.062 119.300 -0.136 0.000 2.329 41 C HA 0.849 5.316 4.460 0.012 0.000 0.329 41 C C -0.255 174.599 174.990 -0.228 0.000 1.275 41 C CA -0.403 58.598 59.018 -0.030 0.000 1.726 41 C CB 0.069 27.899 27.740 0.149 0.000 2.291 41 C HN 0.603 nan 8.230 nan 0.000 0.514 42 W N 2.109 123.430 121.300 0.036 0.000 2.864 42 W HA 0.683 5.352 4.660 0.015 0.000 0.343 42 W C -0.271 176.339 176.519 0.153 0.000 1.109 42 W CA -0.972 56.426 57.345 0.089 0.000 1.192 42 W CB 1.040 30.516 29.460 0.027 0.000 1.426 42 W HN 0.285 nan 8.180 nan 0.000 0.529 43 M N 3.017 122.852 119.600 0.390 0.000 2.072 43 M HA 0.475 4.962 4.480 0.012 0.000 0.331 43 M C -1.285 175.085 176.300 0.117 0.000 1.004 43 M CA -0.174 55.234 55.300 0.180 0.000 0.952 43 M CB 0.371 33.019 32.600 0.080 0.000 1.511 43 M HN 0.271 nan 8.290 nan 0.000 0.422 44 L N 4.616 125.819 121.223 -0.032 0.000 2.331 44 L HA 0.586 4.933 4.340 0.012 0.000 0.275 44 L C -1.334 175.441 176.870 -0.159 0.000 1.022 44 L CA -0.914 53.982 54.840 0.093 0.000 0.812 44 L CB 1.505 43.657 42.059 0.154 0.000 1.257 44 L HN 0.565 nan 8.230 nan 0.000 0.435 45 Y N -0.512 119.921 120.300 0.222 0.000 2.477 45 Y HA 0.138 4.695 4.550 0.011 0.000 0.347 45 Y C 0.845 176.843 175.900 0.163 0.000 0.981 45 Y CA -0.772 57.413 58.100 0.141 0.000 1.033 45 Y CB 1.824 40.394 38.460 0.184 0.000 1.245 45 Y HN 0.624 nan 8.280 nan 0.000 0.455 46 E N 1.906 122.281 120.200 0.291 0.000 2.153 46 E HA -0.075 4.282 4.350 0.012 0.000 0.194 46 E C -0.070 176.641 176.600 0.186 0.000 0.988 46 E CA 1.057 57.626 56.400 0.282 0.000 0.811 46 E CB 0.352 30.224 29.700 0.288 0.000 0.746 46 E HN 0.581 nan 8.360 nan 0.000 0.466 47 R N 0.141 120.737 120.500 0.159 0.000 2.919 47 R HA 0.394 4.741 4.340 0.012 0.000 0.260 47 R C -2.551 173.751 176.300 0.004 0.000 1.067 47 R CA -2.338 53.800 56.100 0.062 0.000 1.003 47 R CB 1.435 31.762 30.300 0.045 0.000 1.192 47 R HN -0.003 nan 8.270 nan 0.000 0.488 48 P HA 0.029 nan 4.420 nan 0.000 0.274 48 P C -0.519 176.619 177.300 -0.269 0.000 1.260 48 P CA -0.175 62.818 63.100 -0.179 0.000 0.793 48 P CB 0.317 31.914 31.700 -0.172 0.000 1.048 49 N N -1.664 116.743 118.700 -0.488 0.000 2.714 49 N HA -0.223 4.524 4.740 0.012 0.000 0.250 49 N C -0.826 174.327 175.510 -0.594 0.000 1.117 49 N CA 0.811 53.493 53.050 -0.613 0.000 0.719 49 N CB -2.024 36.298 38.487 -0.275 0.000 1.081 49 N HN 0.473 nan 8.380 nan 0.000 0.557 50 Y N -2.611 117.464 120.300 -0.376 0.000 3.380 50 Y HA -0.300 4.258 4.550 0.013 0.000 0.211 50 Y C 0.766 176.414 175.900 -0.421 0.000 1.394 50 Y CA 0.869 58.428 58.100 -0.902 0.000 1.479 50 Y CB -2.421 35.457 38.460 -0.969 0.000 1.483 50 Y HN 0.361 nan 8.280 nan 0.000 0.566 51 Q N -0.512 119.294 119.800 0.009 0.000 2.633 51 Q HA 0.766 5.113 4.340 0.012 0.000 0.292 51 Q C 0.915 177.026 176.000 0.184 0.000 1.089 51 Q CA -0.748 55.130 55.803 0.124 0.000 0.811 51 Q CB 2.705 31.466 28.738 0.037 0.000 1.472 51 Q HN 0.563 nan 8.270 nan 0.000 0.464 52 G N -0.025 108.843 108.800 0.112 0.000 2.615 52 G HA2 -0.227 3.740 3.960 0.012 0.000 0.218 52 G HA3 -0.227 3.740 3.960 0.012 0.000 0.218 52 G C -1.041 173.846 174.900 -0.020 0.000 1.339 52 G CA -0.470 44.665 45.100 0.058 0.000 0.884 52 G HN 0.676 nan 8.290 nan 0.000 0.559 53 H N 1.367 120.381 119.070 -0.095 0.000 2.707 53 H HA 0.498 5.061 4.556 0.012 0.000 0.359 53 H C 0.840 175.826 175.328 -0.570 0.000 1.113 53 H CA 0.863 56.722 56.048 -0.315 0.000 1.422 53 H CB 0.593 30.181 29.762 -0.290 0.000 1.443 53 H HN 0.564 nan 8.280 nan 0.000 0.591 54 Q N 2.405 121.824 119.800 -0.636 0.000 2.309 54 Q HA 0.404 4.751 4.340 0.012 0.000 0.264 54 Q C -1.272 174.244 176.000 -0.807 0.000 1.008 54 Q CA -0.880 54.474 55.803 -0.748 0.000 0.853 54 Q CB 2.272 30.696 28.738 -0.523 0.000 1.314 54 Q HN 0.569 nan 8.270 nan 0.000 0.448 55 Y N 0.635 120.883 120.300 -0.086 0.000 2.386 55 Y HA 0.411 4.969 4.550 0.012 0.000 0.334 55 Y C -0.966 174.980 175.900 0.078 0.000 1.002 55 Y CA -1.116 57.022 58.100 0.062 0.000 1.068 55 Y CB 1.071 39.640 38.460 0.181 0.000 1.203 55 Y HN 0.564 nan 8.280 nan 0.000 0.443 56 F N 4.465 124.494 119.950 0.132 0.000 2.394 56 F HA 0.792 5.327 4.527 0.013 0.000 0.340 56 F C -1.602 174.279 175.800 0.134 0.000 1.105 56 F CA -1.651 56.403 58.000 0.090 0.000 1.124 56 F CB 0.706 39.752 39.000 0.077 0.000 1.145 56 F HN 0.406 nan 8.300 nan 0.000 0.505 57 L N 6.372 127.358 121.223 -0.395 0.000 2.464 57 L HA 0.550 4.897 4.340 0.012 0.000 0.266 57 L C -0.368 176.264 176.870 -0.396 0.000 0.965 57 L CA -0.406 54.216 54.840 -0.364 0.000 0.833 57 L CB 2.373 44.194 42.059 -0.397 0.000 1.296 57 L HN 0.618 nan 8.230 nan 0.000 0.405 58 R N 1.162 121.524 120.500 -0.230 0.000 2.893 58 R HA 0.633 4.980 4.340 0.012 0.000 0.245 58 R C -0.468 176.024 176.300 0.321 0.000 1.192 58 R CA -1.248 54.809 56.100 -0.072 0.000 1.077 58 R CB 1.170 31.234 30.300 -0.393 0.000 1.253 58 R HN 0.487 nan 8.270 nan 0.000 0.505 59 R N 0.252 121.037 120.500 0.475 0.000 2.619 59 R HA 0.146 4.494 4.340 0.012 0.000 0.268 59 R C 0.315 176.800 176.300 0.309 0.000 0.990 59 R CA 1.122 57.454 56.100 0.387 0.000 1.092 59 R CB 0.034 30.547 30.300 0.356 0.000 0.935 59 R HN 0.882 nan 8.270 nan 0.000 0.415 60 G N 1.563 110.461 108.800 0.164 0.000 2.368 60 G HA2 -0.008 3.959 3.960 0.012 0.000 0.302 60 G HA3 -0.008 3.959 3.960 0.012 0.000 0.302 60 G C -1.937 172.968 174.900 0.008 0.000 1.329 60 G CA -0.940 44.156 45.100 -0.007 0.000 0.935 60 G HN 0.466 nan 8.290 nan 0.000 0.590 61 D N -0.290 120.014 120.400 -0.159 0.000 2.192 61 D HA 0.652 5.299 4.640 0.012 0.000 0.246 61 D C -1.030 175.261 176.300 -0.016 0.000 1.042 61 D CA 0.148 54.178 54.000 0.049 0.000 0.847 61 D CB 1.181 41.982 40.800 0.003 0.000 1.186 61 D HN 0.337 nan 8.370 nan 0.000 0.461 62 Y N 1.936 122.458 120.300 0.370 0.000 2.705 62 Y HA 0.256 4.813 4.550 0.012 0.000 0.355 62 Y C -1.730 174.214 175.900 0.074 0.000 1.039 62 Y CA -1.879 56.396 58.100 0.291 0.000 1.233 62 Y CB 1.612 40.354 38.460 0.469 0.000 1.103 62 Y HN 0.260 nan 8.280 nan 0.000 0.624 63 P HA -0.046 nan 4.420 nan 0.000 0.237 63 P C -0.093 177.002 177.300 -0.341 0.000 1.178 63 P CA 1.212 64.042 63.100 -0.450 0.000 0.766 63 P CB 1.035 32.595 31.700 -0.234 0.000 0.876 64 D N -0.907 119.353 120.400 -0.233 0.000 2.609 64 D HA -0.018 4.629 4.640 0.012 0.000 0.239 64 D C 0.463 176.370 176.300 -0.656 0.000 1.229 64 D CA -0.775 52.992 54.000 -0.390 0.000 0.808 64 D CB 0.584 41.144 40.800 -0.399 0.000 1.448 64 D HN -0.136 nan 8.370 nan 0.000 0.433 65 Y N 1.217 120.971 120.300 -0.911 0.000 2.421 65 Y HA 0.094 4.651 4.550 0.012 0.000 0.292 65 Y C 1.944 177.082 175.900 -1.270 0.000 1.136 65 Y CA 1.127 58.106 58.100 -1.867 0.000 1.255 65 Y CB -0.627 36.939 38.460 -1.489 0.000 0.991 65 Y HN 0.380 nan 8.280 nan 0.000 0.552 66 Q N 0.008 119.357 119.800 -0.752 0.000 2.364 66 Q HA -0.159 4.188 4.340 0.012 0.000 0.209 66 Q C 1.856 177.728 176.000 -0.213 0.000 0.977 66 Q CA 1.112 56.690 55.803 -0.375 0.000 0.885 66 Q CB -0.037 28.491 28.738 -0.350 0.000 0.941 66 Q HN 0.467 nan 8.270 nan 0.000 0.464 67 Q N -1.227 118.450 119.800 -0.205 0.000 2.297 67 Q HA -0.130 4.217 4.340 0.012 0.000 0.204 67 Q C 1.087 177.311 176.000 0.372 0.000 0.962 67 Q CA 0.911 56.773 55.803 0.097 0.000 0.879 67 Q CB -0.003 28.841 28.738 0.176 0.000 0.947 67 Q HN 0.669 nan 8.270 nan 0.000 0.462 68 W N -2.832 118.590 121.300 0.203 0.000 3.220 68 W HA 0.461 5.128 4.660 0.012 0.000 0.328 68 W C 0.078 176.629 176.519 0.054 0.000 1.205 68 W CA -0.524 56.875 57.345 0.089 0.000 1.773 68 W CB 0.267 29.644 29.460 -0.138 0.000 1.086 68 W HN -0.072 nan 8.180 nan 0.000 0.622 69 M N 0.886 120.524 119.600 0.062 0.000 2.965 69 M HA -0.103 4.384 4.480 0.012 0.000 0.213 69 M C 0.655 176.949 176.300 -0.010 0.000 0.564 69 M CA 0.352 55.729 55.300 0.128 0.000 0.784 69 M CB -1.856 30.943 32.600 0.332 0.000 2.816 69 M HN 0.343 nan 8.290 nan 0.000 0.409 70 G N -0.908 107.676 108.800 -0.360 0.000 2.491 70 G HA2 0.296 4.263 3.960 0.012 0.000 0.242 70 G HA3 0.296 4.263 3.960 0.012 0.000 0.242 70 G C 0.322 175.102 174.900 -0.201 0.000 1.266 70 G CA -0.248 44.512 45.100 -0.568 0.000 0.844 70 G HN 0.412 nan 8.290 nan 0.000 0.571 71 F N 1.744 121.520 119.950 -0.291 0.000 2.569 71 F HA 0.158 4.692 4.527 0.012 0.000 0.295 71 F C 0.960 176.539 175.800 -0.368 0.000 1.115 71 F CA 0.651 58.488 58.000 -0.271 0.000 1.450 71 F CB 0.251 38.916 39.000 -0.558 0.000 1.107 71 F HN 0.687 nan 8.300 nan 0.000 0.563 72 N N -1.251 117.055 118.700 -0.658 0.000 3.496 72 N HA 0.100 4.847 4.740 0.012 0.000 0.331 72 N C -1.279 173.588 175.510 -1.072 0.000 1.532 72 N CA -0.038 52.491 53.050 -0.870 0.000 0.863 72 N CB -0.340 37.989 38.487 -0.263 0.000 1.927 72 N HN -0.110 nan 8.380 nan 0.000 0.529 73 D N -1.598 118.549 120.400 -0.422 0.000 2.491 73 D HA 0.224 4.871 4.640 0.012 0.000 0.228 73 D C -0.676 175.703 176.300 0.130 0.000 1.183 73 D CA -0.191 53.780 54.000 -0.049 0.000 0.827 73 D CB -0.426 40.474 40.800 0.166 0.000 0.989 73 D HN 0.401 nan 8.370 nan 0.000 0.494 74 S N 0.510 116.279 115.700 0.115 0.000 2.433 74 S HA 0.558 5.035 4.470 0.012 0.000 0.310 74 S C -0.787 173.960 174.600 0.244 0.000 1.097 74 S CA -0.757 57.547 58.200 0.173 0.000 1.103 74 S CB 0.332 63.614 63.200 0.138 0.000 0.992 74 S HN 0.173 nan 8.310 nan 0.000 0.469 75 I N 6.017 126.726 120.570 0.232 0.000 2.542 75 I HA 0.331 4.508 4.170 0.012 0.000 0.278 75 I C 0.677 176.822 176.117 0.046 0.000 1.069 75 I CA -0.138 61.291 61.300 0.215 0.000 1.100 75 I CB 1.317 39.448 38.000 0.219 0.000 1.204 75 I HN 0.790 nan 8.210 nan 0.000 0.470 76 R N 2.500 123.018 120.500 0.032 0.000 2.290 76 R HA 0.195 4.543 4.340 0.012 0.000 0.197 76 R C 0.314 176.574 176.300 -0.067 0.000 0.913 76 R CA 0.146 56.199 56.100 -0.077 0.000 1.040 76 R CB 0.450 30.699 30.300 -0.085 0.000 0.992 76 R HN 0.652 nan 8.270 nan 0.000 0.500 77 S N -0.485 115.260 115.700 0.076 0.000 2.587 77 S HA 0.566 5.044 4.470 0.012 0.000 0.269 77 S C -0.884 174.005 174.600 0.481 0.000 1.154 77 S CA -1.099 57.201 58.200 0.168 0.000 0.824 77 S CB 1.691 64.850 63.200 -0.069 0.000 1.118 77 S HN 0.279 nan 8.310 nan 0.000 0.462 78 C N 0.158 119.835 119.300 0.629 0.000 3.082 78 C HA 0.860 5.327 4.460 0.012 0.000 0.324 78 C C -0.925 174.488 174.990 0.706 0.000 1.210 78 C CA -0.757 58.705 59.018 0.740 0.000 1.366 78 C CB 1.001 29.148 27.740 0.679 0.000 1.756 78 C HN 1.107 nan 8.230 nan 0.000 0.485 79 R N 1.239 122.088 120.500 0.582 0.000 2.437 79 R HA 0.608 4.955 4.340 0.012 0.000 0.310 79 R C -1.035 175.370 176.300 0.174 0.000 0.955 79 R CA -0.737 55.516 56.100 0.254 0.000 0.851 79 R CB 1.869 32.231 30.300 0.103 0.000 1.161 79 R HN 0.832 nan 8.270 nan 0.000 0.446 80 L N 6.103 127.270 121.223 -0.094 0.000 2.334 80 L HA 0.298 4.645 4.340 0.012 0.000 0.286 80 L C -0.563 176.118 176.870 -0.315 0.000 1.108 80 L CA 0.135 54.610 54.840 -0.607 0.000 0.875 80 L CB 0.029 41.593 42.059 -0.825 0.000 1.246 80 L HN 0.512 nan 8.230 nan 0.000 0.439 81 I N 6.828 127.265 120.570 -0.222 0.000 2.662 81 I HA 0.076 4.254 4.170 0.012 0.000 0.285 81 I C -1.671 174.396 176.117 -0.083 0.000 1.161 81 I CA -1.220 60.034 61.300 -0.076 0.000 1.415 81 I CB -0.271 37.748 38.000 0.032 0.000 1.385 81 I HN 0.511 nan 8.210 nan 0.000 0.552 82 P HA 0.004 nan 4.420 nan 0.000 0.267 82 P C -0.378 176.929 177.300 0.012 0.000 1.209 82 P CA -0.116 62.965 63.100 -0.032 0.000 0.763 82 P CB 0.406 32.093 31.700 -0.022 0.000 0.816 83 Q N 2.213 122.024 119.800 0.019 0.000 2.386 83 Q HA -0.019 4.328 4.340 0.012 0.000 0.282 83 Q C -0.412 175.653 176.000 0.109 0.000 1.050 83 Q CA 0.894 56.737 55.803 0.067 0.000 0.918 83 Q CB 0.227 28.988 28.738 0.038 0.000 1.266 83 Q HN 0.504 nan 8.270 nan 0.000 0.423 84 H N 0.464 119.532 119.070 -0.003 0.000 3.017 84 H HA 0.293 4.854 4.556 0.007 0.000 0.340 84 H C -1.371 173.934 175.328 -0.038 0.000 1.014 84 H CA -0.407 55.560 56.048 -0.135 0.000 1.341 84 H CB 1.182 30.666 29.762 -0.462 0.000 1.739 84 H HN 0.619 nan 8.280 nan 0.000 0.506 85 T N 2.234 116.448 114.554 -0.566 0.000 2.895 85 T HA 0.732 5.089 4.350 0.012 0.000 0.283 85 T C 0.783 175.122 174.700 -0.602 0.000 1.014 85 T CA 0.192 62.066 62.100 -0.377 0.000 1.037 85 T CB 1.561 70.324 68.868 -0.175 0.000 1.006 85 T HN 1.278 nan 8.240 nan 0.000 0.468 86 G N 1.865 110.512 108.800 -0.256 0.000 2.475 86 G HA2 -0.104 3.863 3.960 0.012 0.000 0.223 86 G HA3 -0.104 3.863 3.960 0.012 0.000 0.223 86 G C -0.166 174.734 174.900 -0.000 0.000 1.201 86 G CA -0.371 44.641 45.100 -0.146 0.000 0.962 86 G HN 1.154 nan 8.290 nan 0.000 0.586 87 T N 1.739 116.334 114.554 0.068 0.000 2.769 87 T HA 0.507 4.864 4.350 0.012 0.000 0.293 87 T C -0.391 174.500 174.700 0.318 0.000 0.931 87 T CA 0.531 62.756 62.100 0.208 0.000 1.139 87 T CB 0.169 69.128 68.868 0.152 0.000 0.881 87 T HN 0.439 nan 8.240 nan 0.000 0.532 88 F N 2.892 122.946 119.950 0.174 0.000 2.421 88 F HA 0.649 5.185 4.527 0.016 0.000 0.337 88 F C 0.653 176.726 175.800 0.454 0.000 1.105 88 F CA -0.926 57.187 58.000 0.188 0.000 1.049 88 F CB 1.515 40.340 39.000 -0.292 0.000 1.139 88 F HN 0.379 nan 8.300 nan 0.000 0.479 89 R N 4.565 125.470 120.500 0.675 0.000 2.626 89 R HA 0.797 5.144 4.340 0.012 0.000 0.274 89 R C -1.693 174.716 176.300 0.181 0.000 1.031 89 R CA -0.680 55.689 56.100 0.448 0.000 0.898 89 R CB 1.754 32.184 30.300 0.217 0.000 1.222 89 R HN 0.785 nan 8.270 nan 0.000 0.455 90 M N 1.114 120.641 119.600 -0.120 0.000 2.578 90 M HA 0.607 5.094 4.480 0.012 0.000 0.276 90 M C -1.436 174.668 176.300 -0.326 0.000 1.245 90 M CA -1.048 54.031 55.300 -0.368 0.000 0.871 90 M CB 2.727 34.826 32.600 -0.834 0.000 1.722 90 M HN 0.384 nan 8.290 nan 0.000 0.473 91 R N 1.973 122.274 120.500 -0.332 0.000 2.561 91 R HA 0.765 5.112 4.340 0.012 0.000 0.297 91 R C -1.179 174.828 176.300 -0.488 0.000 0.969 91 R CA -0.741 55.107 56.100 -0.419 0.000 0.879 91 R CB 2.592 32.652 30.300 -0.401 0.000 1.178 91 R HN 0.910 nan 8.270 nan 0.000 0.445 92 I N -0.822 119.405 120.570 -0.572 0.000 2.607 92 I HA 0.563 4.740 4.170 0.012 0.000 0.305 92 I C -1.111 174.657 176.117 -0.582 0.000 0.995 92 I CA -0.945 60.098 61.300 -0.427 0.000 1.148 92 I CB 1.189 38.948 38.000 -0.401 0.000 1.323 92 I HN 0.416 nan 8.210 nan 0.000 0.461 93 Y N 1.954 122.216 120.300 -0.064 0.000 2.442 93 Y HA 0.299 4.855 4.550 0.009 0.000 0.344 93 Y C 0.918 176.874 175.900 0.094 0.000 0.976 93 Y CA -0.676 57.436 58.100 0.020 0.000 1.040 93 Y CB 2.086 40.618 38.460 0.121 0.000 1.228 93 Y HN 0.668 nan 8.280 nan 0.000 0.451 94 E N 2.031 122.359 120.200 0.213 0.000 2.072 94 E HA -0.040 4.317 4.350 0.012 0.000 0.191 94 E C -0.019 176.704 176.600 0.205 0.000 0.985 94 E CA 0.875 57.380 56.400 0.175 0.000 0.801 94 E CB 0.369 30.131 29.700 0.104 0.000 0.750 94 E HN 0.568 nan 8.360 nan 0.000 0.452 95 R N 1.594 122.210 120.500 0.194 0.000 2.668 95 R HA 0.111 4.458 4.340 0.012 0.000 0.279 95 R C -0.120 176.297 176.300 0.195 0.000 0.976 95 R CA -0.699 55.476 56.100 0.125 0.000 0.978 95 R CB 0.848 31.172 30.300 0.040 0.000 1.133 95 R HN 0.107 nan 8.270 nan 0.000 0.484 96 D N -0.038 120.443 120.400 0.135 0.000 2.384 96 D HA -0.058 4.589 4.640 0.012 0.000 0.244 96 D C 0.096 176.402 176.300 0.010 0.000 1.251 96 D CA -0.215 53.852 54.000 0.111 0.000 0.961 96 D CB 0.275 41.111 40.800 0.060 0.000 1.116 96 D HN 0.612 nan 8.370 nan 0.000 0.484 97 D N -2.072 118.268 120.400 -0.100 0.000 2.837 97 D HA -0.243 4.405 4.640 0.012 0.000 0.230 97 D C -0.639 175.533 176.300 -0.213 0.000 1.152 97 D CA 0.520 54.378 54.000 -0.237 0.000 0.736 97 D CB -1.090 39.615 40.800 -0.158 0.000 1.084 97 D HN 0.390 nan 8.370 nan 0.000 0.429 98 F N -2.331 117.395 119.950 -0.375 0.000 3.040 98 F HA -0.261 4.274 4.527 0.013 0.000 0.298 98 F C 0.941 176.427 175.800 -0.524 0.000 0.948 98 F CA 0.895 58.317 58.000 -0.963 0.000 1.022 98 F CB -1.916 36.512 39.000 -0.953 0.000 1.023 98 F HN 0.211 nan 8.300 nan 0.000 0.742 99 R N -0.743 119.772 120.500 0.025 0.000 2.873 99 R HA 0.779 5.127 4.340 0.012 0.000 0.264 99 R C 0.851 177.272 176.300 0.202 0.000 1.026 99 R CA 0.013 56.177 56.100 0.107 0.000 1.002 99 R CB 1.783 32.113 30.300 0.050 0.000 1.174 99 R HN 0.551 nan 8.270 nan 0.000 0.488 100 G N 0.987 109.875 108.800 0.146 0.000 2.693 100 G HA2 -0.306 3.661 3.960 0.012 0.000 0.226 100 G HA3 -0.306 3.661 3.960 0.012 0.000 0.226 100 G C -0.944 174.038 174.900 0.136 0.000 1.354 100 G CA -0.154 45.018 45.100 0.120 0.000 0.873 100 G HN 0.650 nan 8.290 nan 0.000 0.562 101 Q N -0.387 119.457 119.800 0.073 0.000 2.300 101 Q HA 0.491 4.838 4.340 0.012 0.000 0.280 101 Q C 0.608 176.563 176.000 -0.075 0.000 1.033 101 Q CA 0.227 56.038 55.803 0.014 0.000 0.903 101 Q CB 0.419 29.159 28.738 0.002 0.000 1.195 101 Q HN 0.682 nan 8.270 nan 0.000 0.386 102 M N 2.773 122.263 119.600 -0.183 0.000 2.436 102 M HA 0.445 4.932 4.480 0.012 0.000 0.331 102 M C -1.372 174.690 176.300 -0.397 0.000 1.135 102 M CA -0.337 54.652 55.300 -0.518 0.000 0.987 102 M CB 1.906 34.167 32.600 -0.563 0.000 1.687 102 M HN 0.720 nan 8.290 nan 0.000 0.445 103 S N 3.044 118.438 115.700 -0.511 0.000 2.500 103 S HA 0.443 4.920 4.470 0.012 0.000 0.301 103 S C -0.905 173.473 174.600 -0.369 0.000 1.092 103 S CA -0.836 57.107 58.200 -0.429 0.000 1.030 103 S CB 1.904 64.635 63.200 -0.782 0.000 1.031 103 S HN 0.692 nan 8.310 nan 0.000 0.483 104 E N 2.199 122.290 120.200 -0.182 0.000 2.134 104 E HA 0.476 4.834 4.350 0.012 0.000 0.278 104 E C -1.332 175.252 176.600 -0.026 0.000 0.959 104 E CA -0.472 55.849 56.400 -0.132 0.000 0.783 104 E CB 0.573 30.230 29.700 -0.071 0.000 1.095 104 E HN 0.528 nan 8.360 nan 0.000 0.399 105 I N 3.708 124.242 120.570 -0.059 0.000 2.378 105 I HA 0.193 4.371 4.170 0.012 0.000 0.291 105 I C 0.778 177.021 176.117 0.211 0.000 0.992 105 I CA -0.232 61.108 61.300 0.067 0.000 1.154 105 I CB 1.945 39.934 38.000 -0.019 0.000 1.315 105 I HN 0.606 nan 8.210 nan 0.000 0.448 106 T N -0.537 114.209 114.554 0.320 0.000 3.111 106 T HA 0.353 4.710 4.350 0.012 0.000 0.284 106 T C -0.293 174.607 174.700 0.334 0.000 0.983 106 T CA -0.412 61.930 62.100 0.404 0.000 0.900 106 T CB -0.494 68.522 68.868 0.247 0.000 1.132 106 T HN 0.638 nan 8.240 nan 0.000 0.531 107 D N -0.554 120.044 120.400 0.330 0.000 2.652 107 D HA 0.523 5.171 4.640 0.012 0.000 0.285 107 D C -1.504 174.902 176.300 0.176 0.000 1.173 107 D CA -0.864 53.222 54.000 0.144 0.000 0.981 107 D CB 0.346 41.190 40.800 0.073 0.000 1.440 107 D HN -0.199 nan 8.370 nan 0.000 0.485 108 D N -0.713 119.717 120.400 0.051 0.000 2.362 108 D HA 0.258 4.905 4.640 0.012 0.000 0.242 108 D C -0.845 175.576 176.300 0.201 0.000 1.132 108 D CA -0.175 53.907 54.000 0.137 0.000 0.907 108 D CB 1.303 42.140 40.800 0.062 0.000 1.195 108 D HN 0.409 nan 8.370 nan 0.000 0.429 109 C N 4.179 123.635 119.300 0.259 0.000 2.437 109 C HA 0.330 4.797 4.460 0.012 0.000 0.307 109 C C -1.653 173.371 174.990 0.056 0.000 1.093 109 C CA -1.843 57.264 59.018 0.150 0.000 1.463 109 C CB 0.289 28.131 27.740 0.171 0.000 1.926 109 C HN 0.441 nan 8.230 nan 0.000 0.420 110 P HA 0.013 nan 4.420 nan 0.000 0.230 110 P C 0.175 177.285 177.300 -0.315 0.000 1.158 110 P CA 1.092 63.951 63.100 -0.402 0.000 0.769 110 P CB 0.280 31.842 31.700 -0.230 0.000 0.807 111 S N -0.957 114.648 115.700 -0.157 0.000 2.545 111 S HA 0.294 4.771 4.470 0.012 0.000 0.259 111 S C 0.369 174.929 174.600 -0.068 0.000 1.092 111 S CA -0.542 57.585 58.200 -0.122 0.000 1.054 111 S CB 0.010 63.131 63.200 -0.131 0.000 1.146 111 S HN -0.251 nan 8.310 nan 0.000 0.447 112 L N 4.358 125.587 121.223 0.011 0.000 2.217 112 L HA 0.082 4.429 4.340 0.012 0.000 0.211 112 L C 2.647 179.547 176.870 0.049 0.000 1.107 112 L CA 1.746 56.666 54.840 0.134 0.000 0.783 112 L CB -0.373 41.783 42.059 0.162 0.000 0.919 112 L HN 0.845 nan 8.230 nan 0.000 0.442 113 Q N -0.008 119.783 119.800 -0.015 0.000 2.002 113 Q HA -0.251 4.097 4.340 0.012 0.000 0.204 113 Q C 1.773 177.650 176.000 -0.206 0.000 0.988 113 Q CA 2.225 57.996 55.803 -0.053 0.000 0.843 113 Q CB -0.087 28.630 28.738 -0.034 0.000 0.908 113 Q HN 0.380 nan 8.270 nan 0.000 0.420 114 D N -0.679 119.600 120.400 -0.202 0.000 2.144 114 D HA -0.135 4.512 4.640 0.012 0.000 0.199 114 D C 1.928 177.966 176.300 -0.437 0.000 0.984 114 D CA 1.188 55.023 54.000 -0.275 0.000 0.834 114 D CB -0.086 40.607 40.800 -0.177 0.000 0.955 114 D HN 0.240 nan 8.370 nan 0.000 0.465 115 R N -1.207 119.040 120.500 -0.421 0.000 2.156 115 R HA 0.062 4.409 4.340 0.012 0.000 0.207 115 R C 0.976 176.833 176.300 -0.738 0.000 1.040 115 R CA 0.623 56.341 56.100 -0.637 0.000 1.013 115 R CB 0.151 29.952 30.300 -0.832 0.000 0.931 115 R HN 0.052 nan 8.270 nan 0.000 0.465 116 F N -0.463 119.353 119.950 -0.223 0.000 2.746 116 F HA 0.291 4.825 4.527 0.011 0.000 0.320 116 F C -0.117 175.672 175.800 -0.018 0.000 1.097 116 F CA -0.493 57.460 58.000 -0.079 0.000 1.195 116 F CB 0.396 39.370 39.000 -0.043 0.000 1.056 116 F HN 0.033 nan 8.300 nan 0.000 0.562 117 H N 0.210 119.356 119.070 0.127 0.000 2.741 117 H HA -0.157 4.406 4.556 0.012 0.000 0.305 117 H C -0.251 175.140 175.328 0.104 0.000 1.169 117 H CA 0.470 56.571 56.048 0.088 0.000 1.144 117 H CB -1.784 28.017 29.762 0.065 0.000 1.397 117 H HN 0.264 nan 8.280 nan 0.000 0.409 118 L N 0.642 121.958 121.223 0.156 0.000 2.341 118 L HA 0.225 4.572 4.340 0.012 0.000 0.278 118 L C 1.631 178.559 176.870 0.096 0.000 1.005 118 L CA 0.081 55.000 54.840 0.133 0.000 0.818 118 L CB 1.887 44.025 42.059 0.131 0.000 1.259 118 L HN 0.206 nan 8.230 nan 0.000 0.418 119 T N -1.930 112.681 114.554 0.094 0.000 3.023 119 T HA 0.284 4.641 4.350 0.012 0.000 0.249 119 T C 0.479 175.223 174.700 0.074 0.000 1.050 119 T CA -0.000 62.146 62.100 0.077 0.000 1.088 119 T CB 0.343 69.255 68.868 0.073 0.000 0.946 119 T HN 0.515 nan 8.240 nan 0.000 0.480 120 E N -0.094 120.164 120.200 0.096 0.000 2.393 120 E HA 0.681 5.038 4.350 0.012 0.000 0.273 120 E C -1.907 174.759 176.600 0.110 0.000 0.918 120 E CA -1.043 55.404 56.400 0.079 0.000 0.773 120 E CB 3.172 32.954 29.700 0.137 0.000 1.275 120 E HN -0.060 nan 8.360 nan 0.000 0.451 121 V N 1.949 121.904 119.914 0.068 0.000 2.524 121 V HA 0.150 4.277 4.120 0.012 0.000 0.297 121 V C -0.626 175.593 176.094 0.209 0.000 1.035 121 V CA -0.486 61.906 62.300 0.152 0.000 0.867 121 V CB 1.319 33.178 31.823 0.060 0.000 1.004 121 V HN 0.721 nan 8.190 nan 0.000 0.426 122 H N 1.659 120.909 119.070 0.301 0.000 2.544 122 H HA 0.287 4.850 4.556 0.012 0.000 0.269 122 H C 0.858 176.389 175.328 0.339 0.000 0.970 122 H CA 0.853 57.079 56.048 0.297 0.000 1.219 122 H CB 0.548 30.424 29.762 0.189 0.000 1.421 122 H HN 0.689 nan 8.280 nan 0.000 0.555 123 S N -0.051 115.979 115.700 0.550 0.000 2.567 123 S HA 0.569 5.046 4.470 0.012 0.000 0.270 123 S C -1.697 173.314 174.600 0.684 0.000 1.152 123 S CA -1.167 57.404 58.200 0.618 0.000 0.835 123 S CB 1.794 65.282 63.200 0.480 0.000 1.115 123 S HN 0.177 nan 8.310 nan 0.000 0.459 124 L N -0.955 120.720 121.223 0.752 0.000 2.506 124 L HA 0.736 5.084 4.340 0.012 0.000 0.257 124 L C -0.993 176.145 176.870 0.446 0.000 0.964 124 L CA -0.790 54.300 54.840 0.417 0.000 0.836 124 L CB 1.543 43.576 42.059 -0.044 0.000 1.384 124 L HN 0.923 nan 8.230 nan 0.000 0.410 125 N N 0.738 119.486 118.700 0.081 0.000 2.372 125 N HA 0.718 5.466 4.740 0.012 0.000 0.285 125 N C -1.443 174.094 175.510 0.045 0.000 1.008 125 N CA -0.691 52.447 53.050 0.148 0.000 0.880 125 N CB 1.946 40.313 38.487 -0.201 0.000 1.239 125 N HN 0.592 nan 8.380 nan 0.000 0.484 126 V N 4.992 124.987 119.914 0.135 0.000 2.465 126 V HA 0.192 4.319 4.120 0.012 0.000 0.279 126 V C 1.123 177.247 176.094 0.051 0.000 1.045 126 V CA -0.327 61.969 62.300 -0.008 0.000 0.938 126 V CB 1.499 33.365 31.823 0.071 0.000 0.986 126 V HN 0.758 nan 8.190 nan 0.000 0.467 127 L N 2.939 124.181 121.223 0.032 0.000 2.357 127 L HA 0.373 4.720 4.340 0.012 0.000 0.211 127 L C 0.474 177.350 176.870 0.010 0.000 1.075 127 L CA 0.693 55.552 54.840 0.033 0.000 0.830 127 L CB 0.401 42.477 42.059 0.029 0.000 0.996 127 L HN 0.664 nan 8.230 nan 0.000 0.467 128 E N -1.133 119.079 120.200 0.019 0.000 2.335 128 E HA 0.508 4.866 4.350 0.012 0.000 0.280 128 E C -0.565 175.839 176.600 -0.327 0.000 0.918 128 E CA -0.215 56.070 56.400 -0.192 0.000 0.765 128 E CB 2.240 31.861 29.700 -0.132 0.000 1.218 128 E HN 0.114 nan 8.360 nan 0.000 0.425 129 G N 1.389 109.668 108.800 -0.867 0.000 2.819 129 G HA2 -0.198 3.770 3.960 0.012 0.000 0.682 129 G HA3 -0.198 3.770 3.960 0.012 0.000 0.682 129 G C -0.362 174.475 174.900 -0.105 0.000 1.481 129 G CA -0.443 44.075 45.100 -0.971 0.000 0.904 129 G HN 0.397 nan 8.290 nan 0.000 0.563 130 S N -0.155 115.564 115.700 0.032 0.000 2.616 130 S HA 0.814 5.291 4.470 0.012 0.000 0.277 130 S C -0.494 174.252 174.600 0.243 0.000 1.234 130 S CA -0.002 58.320 58.200 0.203 0.000 1.028 130 S CB 0.894 64.154 63.200 0.100 0.000 0.988 130 S HN 0.594 nan 8.310 nan 0.000 0.522 131 W N 0.042 121.324 121.300 -0.030 0.000 3.017 131 W HA 0.642 5.306 4.660 0.007 0.000 0.341 131 W C -1.280 175.096 176.519 -0.238 0.000 1.180 131 W CA -0.764 56.516 57.345 -0.109 0.000 1.097 131 W CB 0.567 29.978 29.460 -0.081 0.000 1.468 131 W HN 0.240 nan 8.180 nan 0.000 0.584 132 V N 2.947 122.842 119.914 -0.032 0.000 2.378 132 V HA 0.398 4.525 4.120 0.012 0.000 0.288 132 V C -0.596 175.422 176.094 -0.128 0.000 1.016 132 V CA -1.040 61.121 62.300 -0.232 0.000 0.840 132 V CB 1.141 32.647 31.823 -0.527 0.000 0.994 132 V HN 0.464 nan 8.190 nan 0.000 0.431 133 L N 6.038 127.129 121.223 -0.220 0.000 2.289 133 L HA 0.658 5.005 4.340 0.012 0.000 0.285 133 L C -1.479 175.292 176.870 -0.166 0.000 1.049 133 L CA -0.234 54.533 54.840 -0.123 0.000 0.804 133 L CB 1.030 42.908 42.059 -0.300 0.000 1.195 133 L HN 0.584 nan 8.230 nan 0.000 0.428 134 Y N 2.857 123.221 120.300 0.106 0.000 2.376 134 Y HA 0.210 4.767 4.550 0.011 0.000 0.340 134 Y C 0.911 176.886 175.900 0.125 0.000 0.965 134 Y CA -0.728 57.452 58.100 0.133 0.000 1.078 134 Y CB 1.784 40.341 38.460 0.163 0.000 1.193 134 Y HN 0.682 nan 8.280 nan 0.000 0.452 135 E N 2.525 122.904 120.200 0.299 0.000 2.118 135 E HA -0.131 4.227 4.350 0.012 0.000 0.195 135 E C -0.258 176.440 176.600 0.163 0.000 0.992 135 E CA 1.274 57.814 56.400 0.233 0.000 0.804 135 E CB 0.233 30.069 29.700 0.226 0.000 0.741 135 E HN 0.654 nan 8.360 nan 0.000 0.458 136 M N -0.110 119.588 119.600 0.163 0.000 2.716 136 M HA 0.408 4.895 4.480 0.012 0.000 0.307 136 M C -2.417 173.897 176.300 0.022 0.000 1.223 136 M CA -2.509 52.842 55.300 0.086 0.000 0.871 136 M CB 2.064 34.714 32.600 0.083 0.000 1.739 136 M HN -0.271 nan 8.290 nan 0.000 0.475 137 P HA 0.055 nan 4.420 nan 0.000 0.268 137 P C -0.553 176.612 177.300 -0.224 0.000 1.208 137 P CA 0.515 63.532 63.100 -0.138 0.000 0.777 137 P CB 0.501 32.142 31.700 -0.098 0.000 0.875 138 S N 0.583 116.007 115.700 -0.459 0.000 3.749 138 S HA -0.194 4.283 4.470 0.012 0.000 0.348 138 S C -0.350 173.907 174.600 -0.571 0.000 1.045 138 S CA 0.528 58.365 58.200 -0.605 0.000 1.051 138 S CB -2.549 60.492 63.200 -0.265 0.000 0.898 138 S HN 0.477 nan 8.310 nan 0.000 0.472 139 Y N -2.035 118.033 120.300 -0.387 0.000 3.001 139 Y HA -0.270 4.287 4.550 0.012 0.000 0.199 139 Y C 0.686 176.403 175.900 -0.305 0.000 1.320 139 Y CA 0.914 58.413 58.100 -1.001 0.000 0.974 139 Y CB -1.717 36.113 38.460 -1.050 0.000 1.291 139 Y HN 0.561 nan 8.280 nan 0.000 0.465 140 R N -0.427 120.111 120.500 0.064 0.000 2.902 140 R HA 0.712 5.059 4.340 0.012 0.000 0.258 140 R C 1.222 177.683 176.300 0.269 0.000 1.071 140 R CA -0.489 55.715 56.100 0.174 0.000 1.024 140 R CB 1.485 31.835 30.300 0.083 0.000 1.184 140 R HN 0.471 nan 8.270 nan 0.000 0.492 141 G N 1.221 110.160 108.800 0.233 0.000 2.582 141 G HA2 -0.362 3.605 3.960 0.012 0.000 0.300 141 G HA3 -0.362 3.605 3.960 0.012 0.000 0.300 141 G C -0.688 174.346 174.900 0.223 0.000 1.300 141 G CA -0.118 45.114 45.100 0.219 0.000 0.959 141 G HN 0.578 nan 8.290 nan 0.000 0.548 142 R N 0.861 121.453 120.500 0.153 0.000 2.538 142 R HA 0.193 4.540 4.340 0.012 0.000 0.282 142 R C 0.359 176.507 176.300 -0.254 0.000 1.009 142 R CA 0.502 56.588 56.100 -0.024 0.000 1.063 142 R CB 0.117 30.387 30.300 -0.050 0.000 0.945 142 R HN 0.615 nan 8.270 nan 0.000 0.414 143 Q N 2.173 121.666 119.800 -0.512 0.000 2.245 143 Q HA 0.379 4.726 4.340 0.012 0.000 0.256 143 Q C -1.268 174.083 176.000 -1.082 0.000 0.942 143 Q CA -0.504 54.898 55.803 -0.668 0.000 0.896 143 Q CB 1.652 30.129 28.738 -0.435 0.000 1.272 143 Q HN 0.456 nan 8.270 nan 0.000 0.442 144 Y N 0.772 120.942 120.300 -0.216 0.000 2.354 144 Y HA 0.293 4.850 4.550 0.012 0.000 0.330 144 Y C -0.797 175.007 175.900 -0.161 0.000 1.011 144 Y CA -1.039 57.004 58.100 -0.095 0.000 1.099 144 Y CB 1.215 39.707 38.460 0.053 0.000 1.179 144 Y HN 0.502 nan 8.280 nan 0.000 0.442 145 L N 5.032 126.294 121.223 0.064 0.000 2.367 145 L HA 0.489 4.836 4.340 0.012 0.000 0.275 145 L C -1.211 175.703 176.870 0.073 0.000 1.129 145 L CA -0.051 54.809 54.840 0.033 0.000 0.839 145 L CB 0.158 42.285 42.059 0.114 0.000 1.133 145 L HN 0.591 nan 8.230 nan 0.000 0.453 146 L N 6.605 127.827 121.223 -0.001 0.000 2.342 146 L HA 0.568 4.915 4.340 0.012 0.000 0.276 146 L C -0.004 176.949 176.870 0.139 0.000 0.997 146 L CA -0.539 54.267 54.840 -0.055 0.000 0.838 146 L CB 1.292 43.164 42.059 -0.311 0.000 1.224 146 L HN 0.655 nan 8.230 nan 0.000 0.416 147 R N 2.753 123.403 120.500 0.250 0.000 2.643 147 R HA 0.518 4.865 4.340 0.012 0.000 0.272 147 R C -2.480 173.969 176.300 0.249 0.000 0.995 147 R CA -1.974 54.252 56.100 0.210 0.000 1.032 147 R CB 1.028 31.423 30.300 0.159 0.000 1.126 147 R HN 0.238 nan 8.270 nan 0.000 0.505 148 P HA 0.086 nan 4.420 nan 0.000 0.264 148 P C -0.418 176.953 177.300 0.118 0.000 1.193 148 P CA 0.519 63.692 63.100 0.121 0.000 0.763 148 P CB 0.690 32.405 31.700 0.024 0.000 0.810 149 G N 1.997 110.883 108.800 0.143 0.000 2.356 149 G HA2 0.084 4.051 3.960 0.012 0.000 0.300 149 G HA3 0.084 4.051 3.960 0.012 0.000 0.300 149 G C -1.738 173.222 174.900 0.101 0.000 1.331 149 G CA -0.791 44.336 45.100 0.046 0.000 0.905 149 G HN 0.398 nan 8.290 nan 0.000 0.587 150 E N -0.275 119.914 120.200 -0.017 0.000 2.259 150 E HA 0.456 4.814 4.350 0.012 0.000 0.281 150 E C -1.356 175.178 176.600 -0.111 0.000 1.027 150 E CA -0.270 56.208 56.400 0.130 0.000 0.838 150 E CB 1.528 31.271 29.700 0.071 0.000 1.066 150 E HN 0.371 nan 8.360 nan 0.000 0.401 151 Y N 2.099 122.575 120.300 0.294 0.000 2.686 151 Y HA 0.197 4.753 4.550 0.010 0.000 0.331 151 Y C 0.960 176.968 175.900 0.179 0.000 0.996 151 Y CA -0.725 57.537 58.100 0.269 0.000 1.293 151 Y CB 0.700 39.488 38.460 0.548 0.000 1.092 151 Y HN 0.369 nan 8.280 nan 0.000 0.524 152 R N 1.833 122.308 120.500 -0.042 0.000 2.285 152 R HA 0.037 4.384 4.340 0.012 0.000 0.213 152 R C 0.260 176.498 176.300 -0.103 0.000 1.068 152 R CA 0.519 56.482 56.100 -0.229 0.000 1.004 152 R CB -0.070 30.001 30.300 -0.382 0.000 0.873 152 R HN 0.616 nan 8.270 nan 0.000 0.467 153 R N -1.079 119.352 120.500 -0.115 0.000 2.663 153 R HA 0.049 4.396 4.340 0.012 0.000 0.267 153 R C 0.351 176.251 176.300 -0.667 0.000 1.038 153 R CA -0.714 55.205 56.100 -0.303 0.000 0.886 153 R CB 0.183 30.255 30.300 -0.380 0.000 1.249 153 R HN -0.043 nan 8.270 nan 0.000 0.463 154 Y N 0.546 120.296 120.300 -0.918 0.000 2.556 154 Y HA 0.015 4.572 4.550 0.012 0.000 0.290 154 Y C 1.249 176.351 175.900 -1.330 0.000 1.149 154 Y CA 0.812 57.785 58.100 -1.878 0.000 1.329 154 Y CB -0.350 37.396 38.460 -1.189 0.000 0.975 154 Y HN 0.561 nan 8.280 nan 0.000 0.561 155 L N 0.226 120.881 121.223 -0.947 0.000 2.240 155 L HA -0.080 4.267 4.340 0.012 0.000 0.211 155 L C 1.629 178.307 176.870 -0.320 0.000 1.106 155 L CA 1.036 55.549 54.840 -0.545 0.000 0.793 155 L CB -0.313 41.435 42.059 -0.518 0.000 0.927 155 L HN 0.110 nan 8.230 nan 0.000 0.446 156 D N -0.599 119.645 120.400 -0.260 0.000 2.218 156 D HA -0.206 4.441 4.640 0.012 0.000 0.204 156 D C 1.446 177.935 176.300 0.315 0.000 0.976 156 D CA 1.222 55.228 54.000 0.009 0.000 0.853 156 D CB -0.101 40.733 40.800 0.057 0.000 0.939 156 D HN 0.636 nan 8.370 nan 0.000 0.481 157 W N -0.515 120.917 121.300 0.221 0.000 3.220 157 W HA 0.469 5.136 4.660 0.012 0.000 0.328 157 W C 1.007 177.510 176.519 -0.026 0.000 1.205 157 W CA -0.084 57.337 57.345 0.127 0.000 1.773 157 W CB -0.480 28.901 29.460 -0.131 0.000 1.086 157 W HN -0.038 nan 8.180 nan 0.000 0.622 158 G N 1.111 109.878 108.800 -0.055 0.000 2.295 158 G HA2 -0.027 3.940 3.960 0.012 0.000 0.287 158 G HA3 -0.027 3.940 3.960 0.012 0.000 0.287 158 G C 0.405 175.157 174.900 -0.247 0.000 1.055 158 G CA 0.003 45.057 45.100 -0.077 0.000 0.922 158 G HN 0.861 nan 8.290 nan 0.000 0.503 159 A N -0.851 121.637 122.820 -0.553 0.000 2.274 159 A HA 0.891 5.218 4.320 0.012 0.000 0.297 159 A C 1.143 178.638 177.584 -0.148 0.000 1.191 159 A CA 0.308 51.997 52.037 -0.580 0.000 0.889 159 A CB 0.919 19.477 19.000 -0.736 0.000 1.294 159 A HN 1.043 nan 8.150 nan 0.000 0.506 160 M N -0.186 119.322 119.600 -0.155 0.000 2.347 160 M HA 0.210 4.697 4.480 0.012 0.000 0.302 160 M C -0.633 175.479 176.300 -0.313 0.000 1.051 160 M CA 0.131 55.391 55.300 -0.068 0.000 0.988 160 M CB -0.125 32.458 32.600 -0.028 0.000 1.475 160 M HN 0.894 nan 8.290 nan 0.000 0.530 161 N N -1.824 116.398 118.700 -0.797 0.000 3.046 161 N HA 0.443 5.191 4.740 0.012 0.000 0.243 161 N C -0.540 174.179 175.510 -1.319 0.000 1.452 161 N CA -0.342 52.053 53.050 -1.092 0.000 0.882 161 N CB 0.584 38.818 38.487 -0.422 0.000 1.425 161 N HN -0.117 nan 8.380 nan 0.000 0.517 162 A N -0.832 121.430 122.820 -0.930 0.000 2.275 162 A HA 0.197 4.524 4.320 0.012 0.000 0.212 162 A C 0.304 177.771 177.584 -0.196 0.000 1.201 162 A CA 0.016 51.748 52.037 -0.507 0.000 0.843 162 A CB -0.484 18.058 19.000 -0.763 0.000 0.873 162 A HN 0.510 nan 8.150 nan 0.000 0.492 163 K N 0.609 120.922 120.400 -0.145 0.000 2.412 163 K HA 0.330 4.657 4.320 0.012 0.000 0.284 163 K C -1.190 175.443 176.600 0.056 0.000 1.046 163 K CA 0.320 56.598 56.287 -0.016 0.000 0.999 163 K CB 0.552 33.054 32.500 0.003 0.000 0.941 163 K HN 0.081 nan 8.250 nan 0.000 0.474 164 V N 2.933 122.882 119.914 0.058 0.000 2.447 164 V HA 0.268 4.395 4.120 0.012 0.000 0.292 164 V C 0.706 176.835 176.094 0.059 0.000 1.021 164 V CA -0.654 61.685 62.300 0.064 0.000 0.850 164 V CB 1.661 33.487 31.823 0.004 0.000 1.005 164 V HN 1.009 nan 8.190 nan 0.000 0.426 165 G N 2.929 111.777 108.800 0.079 0.000 2.850 165 G HA2 0.389 4.356 3.960 0.012 0.000 0.211 165 G HA3 0.389 4.356 3.960 0.012 0.000 0.211 165 G C 0.352 175.258 174.900 0.010 0.000 1.124 165 G CA 0.743 45.867 45.100 0.040 0.000 0.769 165 G HN 0.823 nan 8.290 nan 0.000 0.535 166 S N -0.999 114.737 115.700 0.060 0.000 2.565 166 S HA 0.762 5.239 4.470 0.012 0.000 0.269 166 S C -1.485 173.279 174.600 0.273 0.000 1.153 166 S CA -0.805 57.422 58.200 0.046 0.000 0.835 166 S CB 2.013 65.020 63.200 -0.321 0.000 1.122 166 S HN 0.074 nan 8.310 nan 0.000 0.462 167 L N 1.039 122.472 121.223 0.351 0.000 2.431 167 L HA 0.708 5.055 4.340 0.012 0.000 0.266 167 L C -0.349 176.836 176.870 0.526 0.000 0.978 167 L CA -0.622 54.479 54.840 0.435 0.000 0.822 167 L CB 2.296 44.523 42.059 0.280 0.000 1.310 167 L HN 0.780 nan 8.230 nan 0.000 0.409 168 R N 2.496 123.235 120.500 0.398 0.000 2.532 168 R HA 0.509 4.856 4.340 0.012 0.000 0.297 168 R C -0.922 175.263 176.300 -0.192 0.000 0.984 168 R CA -0.820 55.295 56.100 0.026 0.000 0.884 168 R CB 1.693 31.850 30.300 -0.238 0.000 1.182 168 R HN 0.651 nan 8.270 nan 0.000 0.442 169 R N 1.868 122.039 120.500 -0.549 0.000 2.590 169 R HA 0.128 4.476 4.340 0.012 0.000 0.274 169 R C -0.209 175.633 176.300 -0.764 0.000 1.061 169 R CA -0.233 55.214 56.100 -1.088 0.000 1.081 169 R CB 0.862 30.152 30.300 -1.683 0.000 0.984 169 R HN 0.241 nan 8.270 nan 0.000 0.448 170 V N 5.831 125.420 119.914 -0.542 0.000 2.356 170 V HA 0.181 4.308 4.120 0.012 0.000 0.258 170 V C 0.101 176.151 176.094 -0.073 0.000 1.065 170 V CA 0.313 62.469 62.300 -0.240 0.000 0.935 170 V CB 0.069 31.826 31.823 -0.110 0.000 1.061 170 V HN 0.662 nan 8.190 nan 0.000 0.484 171 M N 3.105 122.636 119.600 -0.116 0.000 2.386 171 M HA 0.478 4.965 4.480 0.012 0.000 0.293 171 M C -0.518 175.742 176.300 -0.066 0.000 1.120 171 M CA -0.710 54.535 55.300 -0.092 0.000 0.909 171 M CB 2.128 34.563 32.600 -0.275 0.000 1.661 171 M HN 0.329 nan 8.290 nan 0.000 0.452 172 D N 0.552 120.951 120.400 -0.001 0.000 2.372 172 D HA 0.132 4.779 4.640 0.012 0.000 0.243 172 D C 0.358 176.659 176.300 0.001 0.000 1.297 172 D CA 0.328 54.335 54.000 0.012 0.000 0.958 172 D CB 0.583 41.463 40.800 0.135 0.000 1.114 172 D HN 0.487 nan 8.370 nan 0.000 0.496 173 F N -0.530 119.528 119.950 0.181 0.000 2.502 173 F HA 0.036 4.571 4.527 0.013 0.000 0.298 173 F C 0.313 176.194 175.800 0.135 0.000 1.111 173 F CA 0.534 58.648 58.000 0.190 0.000 1.445 173 F CB -0.100 39.091 39.000 0.317 0.000 1.081 173 F HN 0.159 nan 8.300 nan 0.000 0.558 174 Y N 0.000 120.401 120.300 0.168 0.000 2.660 174 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 174 Y CA 0.000 58.154 58.100 0.091 0.000 1.940 174 Y CB 0.000 38.508 38.460 0.081 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758