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 2jdk_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 3.103 117.636 114.554 -0.035 0.000 2.946 2 T HA 0.412 4.657 4.350 -0.174 0.000 0.311 2 T C -0.070 174.587 174.700 -0.073 0.000 1.063 2 T CA 0.353 62.422 62.100 -0.052 0.000 1.139 2 T CB 0.169 69.000 68.868 -0.062 0.000 0.994 2 T HN 0.556 nan 8.240 nan 0.000 0.547 3 Q N 0.323 120.074 119.800 -0.082 0.000 2.456 3 Q HA 0.533 4.769 4.340 -0.174 0.000 0.283 3 Q C 0.877 176.777 176.000 -0.167 0.000 1.084 3 Q CA -0.414 55.326 55.803 -0.105 0.000 0.801 3 Q CB 2.055 30.774 28.738 -0.030 0.000 1.434 3 Q HN 0.988 nan 8.270 nan 0.000 0.419 4 G N -0.021 108.610 108.800 -0.280 0.000 2.148 4 G HA2 -0.227 3.629 3.960 -0.174 0.000 0.254 4 G HA3 -0.227 3.629 3.960 -0.174 0.000 0.254 4 G C -0.238 174.293 174.900 -0.614 0.000 0.981 4 G CA 0.324 45.228 45.100 -0.326 0.000 0.670 4 G HN 0.313 nan 8.290 nan 0.000 0.528 5 V N 0.543 119.968 119.914 -0.814 0.000 2.417 5 V HA 0.828 4.844 4.120 -0.174 0.000 0.291 5 V C -0.377 175.223 176.094 -0.823 0.000 1.024 5 V CA -0.677 61.259 62.300 -0.608 0.000 0.861 5 V CB 1.309 32.961 31.823 -0.284 0.000 0.985 5 V HN 0.247 nan 8.190 nan 0.000 0.436 6 F N 1.048 120.976 119.950 -0.035 0.000 2.578 6 F HA 0.556 4.980 4.527 -0.172 0.000 0.311 6 F C 0.371 176.111 175.800 -0.100 0.000 1.094 6 F CA -0.744 57.235 58.000 -0.036 0.000 0.923 6 F CB 2.182 41.169 39.000 -0.020 0.000 1.230 6 F HN 0.249 nan 8.300 nan 0.000 0.450 7 T N 4.338 118.956 114.554 0.106 0.000 2.753 7 T HA 0.568 4.813 4.350 -0.174 0.000 0.297 7 T C -0.277 174.374 174.700 -0.081 0.000 0.981 7 T CA -0.361 61.733 62.100 -0.011 0.000 0.956 7 T CB 0.356 69.228 68.868 0.007 0.000 0.936 7 T HN 0.163 nan 8.240 nan 0.000 0.463 8 L N 5.599 126.646 121.223 -0.293 0.000 2.416 8 L HA 0.505 4.740 4.340 -0.174 0.000 0.262 8 L C -1.758 174.928 176.870 -0.306 0.000 1.093 8 L CA -2.213 52.283 54.840 -0.574 0.000 0.801 8 L CB 0.017 41.466 42.059 -1.017 0.000 1.191 8 L HN 0.375 nan 8.230 nan 0.000 0.459 9 P HA 0.085 nan 4.420 nan 0.000 0.267 9 P C -0.986 176.229 177.300 -0.141 0.000 1.200 9 P CA -0.398 62.633 63.100 -0.115 0.000 0.772 9 P CB 0.404 32.082 31.700 -0.037 0.000 0.855 10 A N 2.963 125.738 122.820 -0.074 0.000 2.483 10 A HA 0.085 4.300 4.320 -0.174 0.000 0.238 10 A C 0.893 178.452 177.584 -0.043 0.000 1.070 10 A CA -0.097 51.905 52.037 -0.058 0.000 0.770 10 A CB -0.748 18.233 19.000 -0.032 0.000 1.008 10 A HN 0.727 nan 8.150 nan 0.000 0.497 11 N N -0.278 118.405 118.700 -0.029 0.000 2.740 11 N HA -0.131 4.504 4.740 -0.174 0.000 0.248 11 N C -0.514 174.994 175.510 -0.004 0.000 1.062 11 N CA 1.646 54.690 53.050 -0.010 0.000 0.704 11 N CB -1.538 36.945 38.487 -0.006 0.000 0.968 11 N HN 0.698 nan 8.380 nan 0.000 0.547 12 T N 0.628 115.178 114.554 -0.008 0.000 2.824 12 T HA 0.364 4.610 4.350 -0.174 0.000 0.282 12 T C 0.598 175.343 174.700 0.075 0.000 0.993 12 T CA -0.670 61.433 62.100 0.006 0.000 0.967 12 T CB 1.916 70.742 68.868 -0.070 0.000 0.960 12 T HN 0.051 nan 8.240 nan 0.000 0.441 13 R N 2.090 122.632 120.500 0.069 0.000 2.543 13 R HA 0.528 4.764 4.340 -0.174 0.000 0.277 13 R C -0.510 175.897 176.300 0.179 0.000 1.074 13 R CA -0.161 55.972 56.100 0.055 0.000 1.076 13 R CB 0.282 30.588 30.300 0.009 0.000 0.993 13 R HN 0.634 nan 8.270 nan 0.000 0.459 14 F N -1.716 118.239 119.950 0.008 0.000 2.613 14 F HA 0.656 5.202 4.527 0.032 0.000 0.310 14 F C -0.138 175.705 175.800 0.072 0.000 1.085 14 F CA -1.429 56.612 58.000 0.069 0.000 0.945 14 F CB 1.030 40.045 39.000 0.025 0.000 1.298 14 F HN 0.484 nan 8.300 nan 0.000 0.455 15 G N 0.733 109.677 108.800 0.240 0.000 2.400 15 G HA2 0.547 4.402 3.960 -0.174 0.000 0.301 15 G HA3 0.547 4.402 3.960 -0.174 0.000 0.301 15 G C -1.766 173.302 174.900 0.280 0.000 1.154 15 G CA -0.923 44.260 45.100 0.138 0.000 0.852 15 G HN 1.043 nan 8.290 nan 0.000 0.511 16 V N 1.332 121.373 119.914 0.212 0.000 2.623 16 V HA 0.805 4.820 4.120 -0.174 0.000 0.304 16 V C -0.633 175.624 176.094 0.271 0.000 1.054 16 V CA -0.369 62.116 62.300 0.308 0.000 0.882 16 V CB 2.215 34.260 31.823 0.370 0.000 1.002 16 V HN 0.859 nan 8.190 nan 0.000 0.424 17 T N 5.865 120.534 114.554 0.193 0.000 2.921 17 T HA 0.828 5.074 4.350 -0.174 0.000 0.297 17 T C -0.596 174.048 174.700 -0.093 0.000 1.013 17 T CA -0.037 62.026 62.100 -0.062 0.000 0.990 17 T CB 1.623 70.409 68.868 -0.138 0.000 1.023 17 T HN 1.171 nan 8.240 nan 0.000 0.447 18 A N 2.671 125.314 122.820 -0.294 0.000 2.374 18 A HA 0.945 5.161 4.320 -0.174 0.000 0.317 18 A C -1.442 175.883 177.584 -0.431 0.000 1.094 18 A CA -0.677 51.285 52.037 -0.125 0.000 0.765 18 A CB 0.854 19.957 19.000 0.172 0.000 1.268 18 A HN 0.679 nan 8.150 nan 0.000 0.438 19 F N 0.426 120.407 119.950 0.052 0.000 2.546 19 F HA 0.733 5.160 4.527 -0.166 0.000 0.320 19 F C 0.548 176.372 175.800 0.040 0.000 1.076 19 F CA -0.460 57.557 58.000 0.029 0.000 0.928 19 F CB 2.448 41.466 39.000 0.030 0.000 1.189 19 F HN 0.726 nan 8.300 nan 0.000 0.465 20 A N 1.701 124.645 122.820 0.207 0.000 2.350 20 A HA 0.747 4.962 4.320 -0.174 0.000 0.324 20 A C -0.845 176.802 177.584 0.105 0.000 1.118 20 A CA -0.667 51.448 52.037 0.129 0.000 0.783 20 A CB 0.907 19.956 19.000 0.082 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 1.074 119.819 118.700 0.075 0.000 2.716 21 N HA 0.332 4.968 4.740 -0.174 0.000 0.245 21 N C -1.345 174.183 175.510 0.029 0.000 1.495 21 N CA 0.030 53.108 53.050 0.048 0.000 0.759 21 N CB 1.414 39.926 38.487 0.041 0.000 1.261 21 N HN 0.613 nan 8.380 nan 0.000 0.515 22 S N -0.617 115.098 115.700 0.026 0.000 2.565 22 S HA 0.190 4.555 4.470 -0.174 0.000 0.274 22 S C 0.778 175.386 174.600 0.014 0.000 1.144 22 S CA -0.347 57.861 58.200 0.014 0.000 0.849 22 S CB 0.812 64.018 63.200 0.010 0.000 1.103 22 S HN 0.257 nan 8.310 nan 0.000 0.455 23 S N 1.754 117.458 115.700 0.007 0.000 2.453 23 S HA 0.206 4.572 4.470 -0.174 0.000 0.231 23 S C 1.054 175.659 174.600 0.009 0.000 1.005 23 S CA 0.491 58.696 58.200 0.008 0.000 0.949 23 S CB -0.701 62.501 63.200 0.004 0.000 0.774 23 S HN 1.146 nan 8.310 nan 0.000 0.510 24 G N 1.083 109.887 108.800 0.008 0.000 2.415 24 G HA2 0.455 4.310 3.960 -0.174 0.000 0.269 24 G HA3 0.455 4.310 3.960 -0.174 0.000 0.269 24 G C -0.512 174.398 174.900 0.017 0.000 1.209 24 G CA -0.543 44.563 45.100 0.009 0.000 0.835 24 G HN 0.212 nan 8.290 nan 0.000 0.534 25 T N 3.027 117.592 114.554 0.018 0.000 2.853 25 T HA 0.149 4.394 4.350 -0.174 0.000 0.298 25 T C 0.235 174.953 174.700 0.031 0.000 0.978 25 T CA 0.087 62.202 62.100 0.025 0.000 1.152 25 T CB 0.685 69.566 68.868 0.023 0.000 0.914 25 T HN 0.394 nan 8.240 nan 0.000 0.539 26 Q N 2.541 122.366 119.800 0.042 0.000 2.243 26 Q HA 0.379 4.615 4.340 -0.174 0.000 0.252 26 Q C -0.219 175.819 176.000 0.064 0.000 0.909 26 Q CA -0.197 55.638 55.803 0.054 0.000 0.922 26 Q CB 1.518 30.297 28.738 0.070 0.000 1.215 26 Q HN 0.532 nan 8.270 nan 0.000 0.427 27 T N 1.677 116.266 114.554 0.058 0.000 2.809 27 T HA 0.439 4.685 4.350 -0.174 0.000 0.284 27 T C -0.369 174.367 174.700 0.059 0.000 0.992 27 T CA -0.453 61.682 62.100 0.060 0.000 0.957 27 T CB 1.123 70.012 68.868 0.036 0.000 0.942 27 T HN 0.216 nan 8.240 nan 0.000 0.439 28 V N 4.692 124.650 119.914 0.074 0.000 2.384 28 V HA 0.420 4.436 4.120 -0.174 0.000 0.287 28 V C -0.122 175.938 176.094 -0.056 0.000 1.020 28 V CA -0.939 61.393 62.300 0.053 0.000 0.850 28 V CB 1.288 33.198 31.823 0.146 0.000 0.987 28 V HN 0.823 nan 8.190 nan 0.000 0.436 29 N N 2.986 121.657 118.700 -0.049 0.000 2.392 29 N HA 0.617 5.252 4.740 -0.174 0.000 0.283 29 N C -1.064 174.403 175.510 -0.070 0.000 1.003 29 N CA -0.465 52.536 53.050 -0.082 0.000 0.892 29 N CB 2.277 40.740 38.487 -0.040 0.000 1.193 29 N HN 0.449 nan 8.380 nan 0.000 0.487 30 V N 3.486 123.331 119.914 -0.115 0.000 2.357 30 V HA 0.411 4.427 4.120 -0.174 0.000 0.284 30 V C -0.468 175.619 176.094 -0.012 0.000 1.018 30 V CA -0.719 61.557 62.300 -0.040 0.000 0.841 30 V CB 0.857 32.644 31.823 -0.061 0.000 0.991 30 V HN 0.463 nan 8.190 nan 0.000 0.437 31 L N 5.620 126.856 121.223 0.022 0.000 2.317 31 L HA 0.677 4.912 4.340 -0.174 0.000 0.281 31 L C -0.263 176.635 176.870 0.047 0.000 1.024 31 L CA -0.354 54.497 54.840 0.019 0.000 0.810 31 L CB 1.905 43.966 42.059 0.003 0.000 1.240 31 L HN 0.367 nan 8.230 nan 0.000 0.427 32 V N 2.789 122.730 119.914 0.045 0.000 2.444 32 V HA 0.365 4.381 4.120 -0.174 0.000 0.294 32 V C 0.286 176.392 176.094 0.020 0.000 1.022 32 V CA -0.726 61.607 62.300 0.055 0.000 0.850 32 V CB 1.405 33.288 31.823 0.101 0.000 0.992 32 V HN 0.856 nan 8.190 nan 0.000 0.426 33 N N 4.738 123.440 118.700 0.003 0.000 2.727 33 N HA -0.222 4.413 4.740 -0.174 0.000 0.249 33 N C 0.652 176.158 175.510 -0.007 0.000 1.048 33 N CA 1.139 54.185 53.050 -0.007 0.000 0.714 33 N CB -0.916 37.568 38.487 -0.005 0.000 0.959 33 N HN 0.913 nan 8.380 nan 0.000 0.544 34 N N -2.052 116.644 118.700 -0.008 0.000 2.800 34 N HA -0.202 4.434 4.740 -0.174 0.000 0.250 34 N C -1.242 174.263 175.510 -0.008 0.000 1.078 34 N CA 1.426 54.470 53.050 -0.010 0.000 0.804 34 N CB -0.670 37.809 38.487 -0.013 0.000 1.135 34 N HN 0.620 nan 8.380 nan 0.000 0.565 35 E N 0.294 120.491 120.200 -0.005 0.000 2.222 35 E HA 0.316 4.562 4.350 -0.174 0.000 0.267 35 E C -0.153 176.442 176.600 -0.008 0.000 0.884 35 E CA -0.391 56.005 56.400 -0.007 0.000 0.764 35 E CB 1.289 30.985 29.700 -0.006 0.000 1.169 35 E HN -0.064 nan 8.360 nan 0.000 0.413 36 T N 1.863 116.407 114.554 -0.016 0.000 2.908 36 T HA 0.201 4.447 4.350 -0.174 0.000 0.301 36 T C 0.857 175.538 174.700 -0.031 0.000 1.019 36 T CA 0.535 62.618 62.100 -0.027 0.000 1.152 36 T CB 0.614 69.462 68.868 -0.034 0.000 0.966 36 T HN 0.580 nan 8.240 nan 0.000 0.540 37 A N 2.509 125.305 122.820 -0.040 0.000 2.138 37 A HA 0.746 4.961 4.320 -0.174 0.000 0.203 37 A C 0.858 178.389 177.584 -0.089 0.000 1.286 37 A CA 0.399 52.408 52.037 -0.046 0.000 0.929 37 A CB 0.519 19.509 19.000 -0.016 0.000 0.975 37 A HN 0.971 nan 8.150 nan 0.000 0.480 38 A N -1.148 121.582 122.820 -0.150 0.000 2.574 38 A HA 0.675 4.891 4.320 -0.174 0.000 0.297 38 A C -0.856 176.511 177.584 -0.362 0.000 1.062 38 A CA -0.247 51.632 52.037 -0.264 0.000 0.686 38 A CB 0.966 19.733 19.000 -0.389 0.000 1.285 38 A HN 0.160 nan 8.150 nan 0.000 0.403 39 T N 1.578 115.920 114.554 -0.352 0.000 2.921 39 T HA 0.667 4.912 4.350 -0.174 0.000 0.297 39 T C -1.438 173.176 174.700 -0.144 0.000 1.013 39 T CA -0.092 61.843 62.100 -0.274 0.000 0.990 39 T CB 0.504 69.316 68.868 -0.093 0.000 1.023 39 T HN 0.378 nan 8.240 nan 0.000 0.447 40 F N 1.252 121.205 119.950 0.006 0.000 2.532 40 F HA 0.784 5.186 4.527 -0.210 0.000 0.321 40 F C 0.559 176.361 175.800 0.002 0.000 1.089 40 F CA -1.213 56.785 58.000 -0.004 0.000 0.926 40 F CB 2.090 41.083 39.000 -0.012 0.000 1.168 40 F HN 0.405 nan 8.300 nan 0.000 0.459 41 S N 0.227 116.044 115.700 0.195 0.000 2.549 41 S HA 0.951 5.316 4.470 -0.174 0.000 0.280 41 S C -0.329 174.313 174.600 0.071 0.000 1.109 41 S CA -0.786 57.479 58.200 0.110 0.000 0.905 41 S CB 2.355 65.598 63.200 0.072 0.000 1.081 41 S HN 1.119 nan 8.310 nan 0.000 0.477 42 G N 0.852 109.685 108.800 0.054 0.000 2.356 42 G HA2 0.507 4.363 3.960 -0.174 0.000 0.294 42 G HA3 0.507 4.363 3.960 -0.174 0.000 0.294 42 G C -2.517 172.403 174.900 0.033 0.000 1.423 42 G CA -0.461 44.657 45.100 0.032 0.000 0.806 42 G HN 0.511 nan 8.290 nan 0.000 0.527 43 Q N -0.057 119.758 119.800 0.025 0.000 2.323 43 Q HA 0.721 4.957 4.340 -0.174 0.000 0.271 43 Q C -1.404 174.612 176.000 0.026 0.000 1.048 43 Q CA -0.641 55.178 55.803 0.026 0.000 0.792 43 Q CB 2.010 30.761 28.738 0.021 0.000 1.280 43 Q HN 1.027 nan 8.270 nan 0.000 0.441 44 S N 1.115 116.835 115.700 0.033 0.000 2.543 44 S HA 0.465 4.830 4.470 -0.174 0.000 0.274 44 S C -0.280 174.341 174.600 0.035 0.000 1.149 44 S CA 0.078 58.299 58.200 0.034 0.000 0.866 44 S CB 1.233 64.460 63.200 0.045 0.000 1.111 44 S HN 0.649 nan 8.310 nan 0.000 0.457 45 T N 0.505 115.076 114.554 0.028 0.000 3.134 45 T HA 0.380 4.626 4.350 -0.174 0.000 0.260 45 T C 0.109 174.824 174.700 0.025 0.000 1.027 45 T CA -0.343 61.772 62.100 0.025 0.000 0.913 45 T CB -0.344 68.534 68.868 0.016 0.000 1.046 45 T HN 0.448 nan 8.240 nan 0.000 0.553 46 N N 1.993 120.714 118.700 0.034 0.000 2.377 46 N HA 0.199 4.835 4.740 -0.174 0.000 0.259 46 N C 0.015 175.555 175.510 0.051 0.000 1.332 46 N CA -0.183 52.886 53.050 0.032 0.000 0.877 46 N CB 0.507 39.010 38.487 0.026 0.000 1.299 46 N HN 0.314 nan 8.380 nan 0.000 0.501 47 N N 0.429 119.172 118.700 0.072 0.000 2.776 47 N HA -0.192 4.443 4.740 -0.174 0.000 0.250 47 N C -0.337 175.303 175.510 0.217 0.000 1.112 47 N CA 0.703 53.828 53.050 0.125 0.000 0.733 47 N CB -1.030 37.479 38.487 0.037 0.000 1.097 47 N HN 0.450 nan 8.380 nan 0.000 0.558 48 A N -0.553 122.350 122.820 0.139 0.000 2.483 48 A HA 0.387 4.602 4.320 -0.174 0.000 0.238 48 A C 0.655 178.296 177.584 0.094 0.000 1.070 48 A CA 0.050 52.150 52.037 0.106 0.000 0.770 48 A CB 0.555 19.580 19.000 0.043 0.000 1.008 48 A HN 0.270 nan 8.150 nan 0.000 0.497 49 V N 3.633 123.539 119.914 -0.012 0.000 2.446 49 V HA 0.034 4.049 4.120 -0.174 0.000 0.276 49 V C 1.316 177.279 176.094 -0.219 0.000 1.030 49 V CA 1.003 63.148 62.300 -0.259 0.000 1.033 49 V CB 0.191 31.836 31.823 -0.297 0.000 0.993 49 V HN 0.775 nan 8.190 nan 0.000 0.477 50 I N 2.183 122.601 120.570 -0.253 0.000 3.860 50 I HA 0.654 4.720 4.170 -0.174 0.000 0.319 50 I C 0.773 176.666 176.117 -0.373 0.000 1.279 50 I CA 0.304 61.489 61.300 -0.190 0.000 1.220 50 I CB 0.345 38.310 38.000 -0.058 0.000 1.027 50 I HN 0.614 nan 8.210 nan 0.000 0.428 51 G N -0.047 108.316 108.800 -0.729 0.000 2.411 51 G HA2 0.465 4.321 3.960 -0.174 0.000 0.295 51 G HA3 0.465 4.321 3.960 -0.174 0.000 0.295 51 G C -1.491 172.606 174.900 -1.339 0.000 1.542 51 G CA -0.192 44.084 45.100 -1.375 0.000 0.814 51 G HN 0.018 nan 8.290 nan 0.000 0.557 52 T N -0.661 113.334 114.554 -0.931 0.000 2.982 52 T HA 0.732 4.978 4.350 -0.174 0.000 0.321 52 T C -1.192 173.452 174.700 -0.093 0.000 1.229 52 T CA -0.345 61.516 62.100 -0.397 0.000 1.044 52 T CB 1.950 70.662 68.868 -0.260 0.000 1.184 52 T HN 0.896 nan 8.240 nan 0.000 0.477 53 Q N 2.008 121.867 119.800 0.099 0.000 2.578 53 Q HA 0.662 4.898 4.340 -0.174 0.000 0.284 53 Q C -2.028 173.970 176.000 -0.002 0.000 0.960 53 Q CA -0.800 55.063 55.803 0.100 0.000 0.809 53 Q CB 2.246 31.127 28.738 0.237 0.000 1.462 53 Q HN 0.552 nan 8.270 nan 0.000 0.392 54 V N 3.263 123.131 119.914 -0.076 0.000 2.459 54 V HA 0.573 4.589 4.120 -0.174 0.000 0.295 54 V C -0.398 175.522 176.094 -0.290 0.000 1.029 54 V CA -0.457 61.733 62.300 -0.183 0.000 0.874 54 V CB 1.300 33.057 31.823 -0.111 0.000 0.985 54 V HN 0.635 nan 8.190 nan 0.000 0.438 55 L N 3.383 124.247 121.223 -0.599 0.000 2.283 55 L HA 0.662 4.897 4.340 -0.174 0.000 0.259 55 L C -0.327 176.215 176.870 -0.546 0.000 1.027 55 L CA -0.763 53.702 54.840 -0.625 0.000 0.828 55 L CB 2.223 43.781 42.059 -0.835 0.000 1.380 55 L HN 0.545 nan 8.230 nan 0.000 0.425 56 N N -0.419 118.151 118.700 -0.217 0.000 2.372 56 N HA 0.137 4.772 4.740 -0.174 0.000 0.291 56 N C 0.444 176.051 175.510 0.162 0.000 1.024 56 N CA -0.146 52.894 53.050 -0.017 0.000 0.873 56 N CB 2.085 40.560 38.487 -0.021 0.000 1.206 56 N HN 0.667 nan 8.380 nan 0.000 0.486 57 S N 1.765 117.611 115.700 0.243 0.000 2.555 57 S HA 0.129 4.495 4.470 -0.174 0.000 0.230 57 S C 1.169 175.791 174.600 0.037 0.000 0.978 57 S CA 0.510 58.800 58.200 0.150 0.000 0.934 57 S CB -0.686 62.468 63.200 -0.075 0.000 0.766 57 S HN 1.012 nan 8.310 nan 0.000 0.533 58 G N 1.499 110.315 108.800 0.028 0.000 2.692 58 G HA2 -0.312 3.543 3.960 -0.174 0.000 0.248 58 G HA3 -0.312 3.543 3.960 -0.174 0.000 0.248 58 G C 0.753 175.646 174.900 -0.011 0.000 1.340 58 G CA 0.515 45.618 45.100 0.006 0.000 0.896 58 G HN 1.228 nan 8.290 nan 0.000 0.570 59 S N -1.024 114.669 115.700 -0.010 0.000 2.423 59 S HA -0.044 4.321 4.470 -0.174 0.000 0.231 59 S C 2.493 177.081 174.600 -0.021 0.000 1.014 59 S CA 2.200 60.391 58.200 -0.014 0.000 0.965 59 S CB -0.369 62.825 63.200 -0.010 0.000 0.785 59 S HN 2.191 nan 8.310 nan 0.000 0.495 60 S N 0.525 116.211 115.700 -0.024 0.000 2.458 60 S HA 0.402 4.767 4.470 -0.174 0.000 0.223 60 S C 1.870 176.442 174.600 -0.048 0.000 1.019 60 S CA 0.698 58.880 58.200 -0.030 0.000 0.937 60 S CB -0.819 62.365 63.200 -0.025 0.000 0.788 60 S HN 1.441 nan 8.310 nan 0.000 0.511 61 G N 1.542 110.303 108.800 -0.065 0.000 2.189 61 G HA2 -0.347 3.508 3.960 -0.174 0.000 0.267 61 G HA3 -0.347 3.508 3.960 -0.174 0.000 0.267 61 G C 0.021 174.841 174.900 -0.134 0.000 0.975 61 G CA 0.629 45.657 45.100 -0.120 0.000 0.644 61 G HN 0.776 nan 8.290 nan 0.000 0.537 62 K N 0.571 120.922 120.400 -0.081 0.000 2.312 62 K HA 0.514 4.730 4.320 -0.174 0.000 0.287 62 K C -0.306 176.252 176.600 -0.069 0.000 1.062 62 K CA -0.385 55.861 56.287 -0.069 0.000 0.934 62 K CB 0.716 33.190 32.500 -0.044 0.000 1.027 62 K HN 0.054 nan 8.250 nan 0.000 0.478 63 V N 4.687 124.555 119.914 -0.076 0.000 2.540 63 V HA 0.304 4.319 4.120 -0.174 0.000 0.302 63 V C -0.714 175.393 176.094 0.022 0.000 1.035 63 V CA -0.820 61.452 62.300 -0.046 0.000 0.873 63 V CB 1.589 33.282 31.823 -0.218 0.000 0.992 63 V HN 0.836 nan 8.190 nan 0.000 0.428 64 Q N 2.882 122.701 119.800 0.032 0.000 2.347 64 Q HA 0.741 4.977 4.340 -0.174 0.000 0.271 64 Q C -2.018 174.017 176.000 0.059 0.000 1.064 64 Q CA -0.510 55.298 55.803 0.008 0.000 0.800 64 Q CB 2.577 31.296 28.738 -0.032 0.000 1.304 64 Q HN 0.566 nan 8.270 nan 0.000 0.438 65 V N 3.797 123.759 119.914 0.080 0.000 2.459 65 V HA 0.425 4.441 4.120 -0.174 0.000 0.295 65 V C -0.575 175.554 176.094 0.058 0.000 1.029 65 V CA -0.526 61.836 62.300 0.103 0.000 0.874 65 V CB 1.633 33.577 31.823 0.202 0.000 0.985 65 V HN 0.803 nan 8.190 nan 0.000 0.438 66 Q N 2.950 122.775 119.800 0.042 0.000 2.375 66 Q HA 0.774 5.010 4.340 -0.174 0.000 0.271 66 Q C -1.574 174.452 176.000 0.043 0.000 1.074 66 Q CA -0.775 55.047 55.803 0.033 0.000 0.808 66 Q CB 3.136 31.882 28.738 0.013 0.000 1.327 66 Q HN 0.540 nan 8.270 nan 0.000 0.441 67 V N 1.344 121.287 119.914 0.048 0.000 2.656 67 V HA 0.637 4.652 4.120 -0.174 0.000 0.307 67 V C -0.571 175.544 176.094 0.035 0.000 1.051 67 V CA -0.563 61.768 62.300 0.052 0.000 0.893 67 V CB 1.853 33.718 31.823 0.072 0.000 0.999 67 V HN 0.936 nan 8.190 nan 0.000 0.426 68 S N 2.967 118.686 115.700 0.031 0.000 2.595 68 S HA 0.884 5.250 4.470 -0.174 0.000 0.281 68 S C -1.289 173.324 174.600 0.021 0.000 1.117 68 S CA -0.808 57.404 58.200 0.021 0.000 0.873 68 S CB 2.214 65.423 63.200 0.015 0.000 1.108 68 S HN 0.479 nan 8.310 nan 0.000 0.477 69 V N 2.744 122.665 119.914 0.013 0.000 2.447 69 V HA 0.463 4.479 4.120 -0.174 0.000 0.292 69 V C -0.624 175.475 176.094 0.008 0.000 1.021 69 V CA -0.868 61.439 62.300 0.012 0.000 0.850 69 V CB 0.853 32.680 31.823 0.006 0.000 1.005 69 V HN 1.033 nan 8.190 nan 0.000 0.426 70 N N 4.067 122.773 118.700 0.010 0.000 2.716 70 N HA -0.229 4.406 4.740 -0.174 0.000 0.250 70 N C 1.250 176.764 175.510 0.007 0.000 1.033 70 N CA 1.532 54.587 53.050 0.008 0.000 0.727 70 N CB -1.068 37.422 38.487 0.006 0.000 0.950 70 N HN 1.563 nan 8.380 nan 0.000 0.541 71 G N -1.102 107.702 108.800 0.008 0.000 2.212 71 G HA2 -0.390 3.465 3.960 -0.174 0.000 0.266 71 G HA3 -0.390 3.465 3.960 -0.174 0.000 0.266 71 G C 0.124 175.027 174.900 0.005 0.000 0.978 71 G CA 0.592 45.696 45.100 0.006 0.000 0.632 71 G HN 0.594 nan 8.290 nan 0.000 0.537 72 R N 1.591 122.094 120.500 0.005 0.000 2.234 72 R HA 0.415 4.650 4.340 -0.174 0.000 0.324 72 R C -2.414 173.889 176.300 0.005 0.000 1.054 72 R CA -1.602 54.500 56.100 0.003 0.000 0.912 72 R CB 0.872 31.172 30.300 0.000 0.000 1.030 72 R HN 0.157 nan 8.270 nan 0.000 0.455 73 P HA 0.018 nan 4.420 nan 0.000 0.271 73 P C -0.603 176.704 177.300 0.010 0.000 1.220 73 P CA 0.072 63.179 63.100 0.011 0.000 0.768 73 P CB 0.983 32.690 31.700 0.011 0.000 0.848 74 S N 1.790 117.498 115.700 0.014 0.000 2.584 74 S HA 0.130 4.495 4.470 -0.174 0.000 0.273 74 S C 0.116 174.735 174.600 0.032 0.000 1.311 74 S CA -0.254 57.949 58.200 0.005 0.000 1.034 74 S CB 0.256 63.458 63.200 0.004 0.000 0.939 74 S HN 0.475 nan 8.310 nan 0.000 0.513 75 D N 1.277 121.698 120.400 0.036 0.000 2.389 75 D HA 0.323 4.858 4.640 -0.174 0.000 0.247 75 D C -0.629 175.800 176.300 0.216 0.000 1.128 75 D CA 0.077 54.151 54.000 0.122 0.000 0.884 75 D CB 0.370 41.274 40.800 0.174 0.000 1.194 75 D HN 0.280 nan 8.370 nan 0.000 0.441 76 L N 2.776 124.119 121.223 0.200 0.000 2.322 76 L HA 0.699 4.935 4.340 -0.174 0.000 0.269 76 L C -0.511 176.458 176.870 0.164 0.000 1.012 76 L CA -1.283 53.678 54.840 0.201 0.000 0.815 76 L CB 1.898 44.023 42.059 0.110 0.000 1.295 76 L HN 0.175 nan 8.230 nan 0.000 0.438 77 V N 0.904 120.901 119.914 0.139 0.000 2.841 77 V HA 0.804 4.820 4.120 -0.174 0.000 0.310 77 V C -0.820 175.326 176.094 0.086 0.000 1.090 77 V CA -0.017 62.297 62.300 0.023 0.000 0.930 77 V CB 2.374 34.109 31.823 -0.146 0.000 1.014 77 V HN 0.984 nan 8.190 nan 0.000 0.425 78 S N 4.186 119.936 115.700 0.083 0.000 2.588 78 S HA 1.019 5.384 4.470 -0.174 0.000 0.269 78 S C -0.758 173.950 174.600 0.181 0.000 1.157 78 S CA -0.162 58.148 58.200 0.184 0.000 0.824 78 S CB 1.838 65.178 63.200 0.233 0.000 1.126 78 S HN 2.249 nan 8.310 nan 0.000 0.464 79 A N 0.491 123.475 122.820 0.273 0.000 2.601 79 A HA 0.784 4.999 4.320 -0.174 0.000 0.291 79 A C -1.686 176.050 177.584 0.254 0.000 1.075 79 A CA -0.689 51.486 52.037 0.231 0.000 0.671 79 A CB 1.516 20.580 19.000 0.107 0.000 1.277 79 A HN 0.966 nan 8.150 nan 0.000 0.417 80 Q N 0.264 120.185 119.800 0.201 0.000 2.337 80 Q HA 0.691 4.927 4.340 -0.174 0.000 0.266 80 Q C -1.338 174.699 176.000 0.061 0.000 1.023 80 Q CA -0.775 55.092 55.803 0.107 0.000 0.829 80 Q CB 1.980 30.818 28.738 0.166 0.000 1.306 80 Q HN 1.467 nan 8.270 nan 0.000 0.449 81 V N 1.587 121.522 119.914 0.034 0.000 2.709 81 V HA 0.667 4.683 4.120 -0.174 0.000 0.308 81 V C -0.765 175.351 176.094 0.036 0.000 1.062 81 V CA -0.780 61.540 62.300 0.033 0.000 0.901 81 V CB 1.609 33.438 31.823 0.010 0.000 1.003 81 V HN 0.754 nan 8.190 nan 0.000 0.425 82 I N 5.076 125.648 120.570 0.003 0.000 2.406 82 I HA 0.517 4.583 4.170 -0.174 0.000 0.290 82 I C -0.619 175.498 176.117 -0.000 0.000 0.999 82 I CA -0.558 60.718 61.300 -0.039 0.000 1.124 82 I CB 1.924 39.886 38.000 -0.062 0.000 1.289 82 I HN 0.461 nan 8.210 nan 0.000 0.441 83 L N 4.802 126.033 121.223 0.015 0.000 2.325 83 L HA 0.342 4.578 4.340 -0.174 0.000 0.278 83 L C 1.094 177.961 176.870 -0.006 0.000 1.023 83 L CA -0.512 54.342 54.840 0.025 0.000 0.811 83 L CB 1.628 43.736 42.059 0.081 0.000 1.249 83 L HN 0.732 nan 8.230 nan 0.000 0.431 84 T N 2.202 116.754 114.554 -0.003 0.000 3.799 84 T HA -0.269 3.977 4.350 -0.174 0.000 0.358 84 T C 0.924 175.615 174.700 -0.015 0.000 0.759 84 T CA 1.256 63.351 62.100 -0.007 0.000 1.869 84 T CB -1.217 67.648 68.868 -0.005 0.000 1.837 84 T HN 0.889 nan 8.240 nan 0.000 0.762 85 N N -0.611 118.078 118.700 -0.018 0.000 2.714 85 N HA -0.201 4.434 4.740 -0.174 0.000 0.250 85 N C 0.269 175.761 175.510 -0.029 0.000 1.117 85 N CA 2.267 55.307 53.050 -0.018 0.000 0.719 85 N CB -0.727 37.757 38.487 -0.005 0.000 1.081 85 N HN 0.930 nan 8.380 nan 0.000 0.557 86 E N -1.478 118.687 120.200 -0.059 0.000 2.926 86 E HA 0.240 4.486 4.350 -0.174 0.000 0.232 86 E C -0.664 175.835 176.600 -0.169 0.000 1.095 86 E CA -0.092 56.262 56.400 -0.076 0.000 1.755 86 E CB -0.163 29.508 29.700 -0.048 0.000 2.411 86 E HN 0.194 nan 8.360 nan 0.000 1.046 87 L N 2.568 123.678 121.223 -0.188 0.000 2.265 87 L HA 0.557 4.793 4.340 -0.174 0.000 0.288 87 L C -1.389 175.191 176.870 -0.483 0.000 1.058 87 L CA -0.142 54.503 54.840 -0.325 0.000 0.809 87 L CB 0.831 42.765 42.059 -0.209 0.000 1.179 87 L HN 0.080 nan 8.230 nan 0.000 0.429 88 N N 4.727 122.903 118.700 -0.873 0.000 2.362 88 N HA 0.610 5.246 4.740 -0.174 0.000 0.298 88 N C -1.595 173.238 175.510 -1.127 0.000 1.048 88 N CA -0.073 52.318 53.050 -1.098 0.000 0.858 88 N CB 1.212 38.387 38.487 -2.186 0.000 1.218 88 N HN 0.359 nan 8.380 nan 0.000 0.488 89 F N 0.782 120.424 119.950 -0.514 0.000 2.493 89 F HA 0.675 5.103 4.527 -0.165 0.000 0.329 89 F C 0.009 175.629 175.800 -0.301 0.000 1.126 89 F CA -1.073 56.740 58.000 -0.310 0.000 0.937 89 F CB 1.727 40.624 39.000 -0.172 0.000 1.146 89 F HN 0.371 nan 8.300 nan 0.000 0.442 90 A N 5.300 128.038 122.820 -0.137 0.000 2.273 90 A HA 0.854 5.070 4.320 -0.174 0.000 0.315 90 A C -1.146 176.282 177.584 -0.260 0.000 1.256 90 A CA -0.527 51.204 52.037 -0.511 0.000 0.851 90 A CB 0.505 18.755 19.000 -1.252 0.000 1.172 90 A HN 0.801 nan 8.150 nan 0.000 0.508 91 L N 2.863 124.060 121.223 -0.044 0.000 2.365 91 L HA 0.722 4.958 4.340 -0.174 0.000 0.273 91 L C -0.886 176.130 176.870 0.243 0.000 1.000 91 L CA -0.949 53.962 54.840 0.118 0.000 0.819 91 L CB 2.137 44.247 42.059 0.085 0.000 1.284 91 L HN 0.401 nan 8.230 nan 0.000 0.418 92 V N 1.311 121.371 119.914 0.243 0.000 2.638 92 V HA 0.761 4.777 4.120 -0.174 0.000 0.306 92 V C 0.216 176.434 176.094 0.207 0.000 1.052 92 V CA -0.482 61.972 62.300 0.257 0.000 0.885 92 V CB 1.849 33.846 31.823 0.291 0.000 0.999 92 V HN 0.877 nan 8.190 nan 0.000 0.424 93 G N 2.204 111.123 108.800 0.198 0.000 2.568 93 G HA2 0.846 4.702 3.960 -0.174 0.000 0.313 93 G HA3 0.846 4.702 3.960 -0.174 0.000 0.313 93 G C -0.644 174.417 174.900 0.268 0.000 1.227 93 G CA -0.304 44.927 45.100 0.219 0.000 0.979 93 G HN 1.077 nan 8.290 nan 0.000 0.486 94 S N -0.915 114.922 115.700 0.229 0.000 2.550 94 S HA 0.649 5.015 4.470 -0.174 0.000 0.270 94 S C -1.541 172.993 174.600 -0.109 0.000 1.145 94 S CA -0.864 57.415 58.200 0.132 0.000 0.852 94 S CB 2.510 65.768 63.200 0.095 0.000 1.119 94 S HN 0.684 nan 8.310 nan 0.000 0.465 95 E N 0.778 120.779 120.200 -0.332 0.000 2.218 95 E HA 0.480 4.725 4.350 -0.174 0.000 0.263 95 E C -0.670 175.782 176.600 -0.248 0.000 0.879 95 E CA -0.558 55.523 56.400 -0.532 0.000 0.762 95 E CB 1.468 30.430 29.700 -1.230 0.000 1.166 95 E HN 0.709 nan 8.360 nan 0.000 0.415 96 D N 2.414 122.716 120.400 -0.162 0.000 2.398 96 D HA 0.253 4.789 4.640 -0.174 0.000 0.210 96 D C 0.692 176.948 176.300 -0.074 0.000 1.094 96 D CA 0.207 54.156 54.000 -0.085 0.000 0.839 96 D CB 0.564 41.337 40.800 -0.046 0.000 0.963 96 D HN 0.402 nan 8.370 nan 0.000 0.506 97 G N -0.416 108.325 108.800 -0.099 0.000 3.100 97 G HA2 0.374 4.230 3.960 -0.174 0.000 0.174 97 G HA3 0.374 4.230 3.960 -0.174 0.000 0.174 97 G C 0.406 175.267 174.900 -0.066 0.000 1.136 97 G CA 0.112 45.174 45.100 -0.064 0.000 0.881 97 G HN 0.139 nan 8.290 nan 0.000 0.616 98 T N -1.926 112.601 114.554 -0.045 0.000 2.975 98 T HA 0.131 4.377 4.350 -0.174 0.000 0.261 98 T C 1.224 175.915 174.700 -0.015 0.000 0.984 98 T CA 1.212 63.297 62.100 -0.025 0.000 0.911 98 T CB 0.412 69.274 68.868 -0.010 0.000 1.127 98 T HN 0.397 nan 8.240 nan 0.000 0.514 99 D N 1.774 122.159 120.400 -0.025 0.000 2.347 99 D HA -0.040 4.496 4.640 -0.174 0.000 0.215 99 D C 0.387 176.696 176.300 0.016 0.000 0.976 99 D CA 0.096 54.093 54.000 -0.004 0.000 0.884 99 D CB -0.811 39.986 40.800 -0.006 0.000 0.915 99 D HN 0.248 nan 8.370 nan 0.000 0.526 100 N N 1.308 120.000 118.700 -0.013 0.000 2.735 100 N HA -0.172 4.464 4.740 -0.174 0.000 0.248 100 N C 0.110 175.732 175.510 0.187 0.000 1.083 100 N CA 1.198 54.300 53.050 0.088 0.000 0.703 100 N CB -1.551 37.067 38.487 0.219 0.000 1.005 100 N HN 0.632 nan 8.380 nan 0.000 0.550 101 D N -1.329 119.108 120.400 0.062 0.000 2.277 101 D HA -0.144 4.392 4.640 -0.174 0.000 0.208 101 D C 0.695 177.099 176.300 0.173 0.000 0.962 101 D CA 0.423 54.481 54.000 0.098 0.000 0.865 101 D CB -0.418 40.406 40.800 0.040 0.000 0.939 101 D HN 0.537 nan 8.370 nan 0.000 0.510 102 Y N 0.232 120.544 120.300 0.020 0.000 4.079 102 Y HA -0.289 4.155 4.550 -0.176 0.000 0.223 102 Y C 0.628 176.548 175.900 0.034 0.000 1.155 102 Y CA 0.827 58.944 58.100 0.028 0.000 1.805 102 Y CB -2.382 36.094 38.460 0.026 0.000 1.571 102 Y HN 0.371 nan 8.280 nan 0.000 0.654 103 N N -2.033 116.713 118.700 0.078 0.000 2.200 103 N HA 0.058 4.694 4.740 -0.174 0.000 0.224 103 N C 0.652 176.197 175.510 0.059 0.000 1.179 103 N CA 0.536 53.629 53.050 0.073 0.000 0.877 103 N CB 0.194 38.710 38.487 0.048 0.000 1.072 103 N HN 0.225 nan 8.380 nan 0.000 0.519 104 D N 1.017 121.433 120.400 0.026 0.000 2.117 104 D HA 0.009 4.544 4.640 -0.174 0.000 0.198 104 D C 0.239 176.576 176.300 0.062 0.000 0.982 104 D CA 1.116 55.130 54.000 0.022 0.000 0.828 104 D CB 0.155 40.942 40.800 -0.022 0.000 0.967 104 D HN 0.482 nan 8.370 nan 0.000 0.464 105 A N 0.405 123.275 122.820 0.084 0.000 2.371 105 A HA 0.559 4.774 4.320 -0.174 0.000 0.311 105 A C -0.769 176.916 177.584 0.168 0.000 1.068 105 A CA -0.537 51.579 52.037 0.133 0.000 0.744 105 A CB 2.061 21.137 19.000 0.127 0.000 1.239 105 A HN -0.079 nan 8.150 nan 0.000 0.435 106 V N 2.646 122.697 119.914 0.230 0.000 2.495 106 V HA 0.556 4.572 4.120 -0.174 0.000 0.298 106 V C -0.521 175.785 176.094 0.353 0.000 1.031 106 V CA -0.456 61.999 62.300 0.259 0.000 0.871 106 V CB 1.634 33.580 31.823 0.204 0.000 0.988 106 V HN 0.683 nan 8.190 nan 0.000 0.432 107 V N 5.306 125.400 119.914 0.300 0.000 2.588 107 V HA 0.543 4.558 4.120 -0.174 0.000 0.304 107 V C -0.448 175.820 176.094 0.290 0.000 1.042 107 V CA -0.646 61.835 62.300 0.303 0.000 0.877 107 V CB 2.109 34.093 31.823 0.269 0.000 0.996 107 V HN 0.575 nan 8.190 nan 0.000 0.425 108 V N 6.216 126.317 119.914 0.311 0.000 2.409 108 V HA 0.529 4.545 4.120 -0.174 0.000 0.291 108 V C -0.260 175.984 176.094 0.250 0.000 1.020 108 V CA -0.362 62.107 62.300 0.281 0.000 0.848 108 V CB 1.748 33.785 31.823 0.357 0.000 0.990 108 V HN 0.692 nan 8.190 nan 0.000 0.430 109 I N 6.375 127.062 120.570 0.195 0.000 2.377 109 I HA 0.525 4.590 4.170 -0.174 0.000 0.293 109 I C -0.379 175.856 176.117 0.197 0.000 0.987 109 I CA -0.324 61.114 61.300 0.230 0.000 1.185 109 I CB 1.708 39.786 38.000 0.131 0.000 1.341 109 I HN 0.777 nan 8.210 nan 0.000 0.455 110 N N 6.304 125.147 118.700 0.238 0.000 2.242 110 N HA 0.524 5.160 4.740 -0.174 0.000 0.292 110 N C -1.740 173.912 175.510 0.236 0.000 1.125 110 N CA -0.715 52.341 53.050 0.010 0.000 0.783 110 N CB 2.418 40.802 38.487 -0.173 0.000 1.558 110 N HN 0.741 nan 8.380 nan 0.000 0.472 111 W N -0.298 120.908 121.300 -0.156 0.000 3.066 111 W HA 0.655 5.203 4.660 -0.187 0.000 0.330 111 W C -3.121 173.321 176.519 -0.128 0.000 1.253 111 W CA -1.507 55.793 57.345 -0.076 0.000 1.187 111 W CB 0.345 29.807 29.460 0.004 0.000 1.434 111 W HN 0.308 nan 8.180 nan 0.000 0.572 112 P HA 0.259 nan 4.420 nan 0.000 0.274 112 P C -0.592 176.772 177.300 0.106 0.000 1.256 112 P CA 0.055 63.285 63.100 0.216 0.000 0.795 112 P CB 1.605 33.391 31.700 0.144 0.000 1.038 113 L N -0.493 120.798 121.223 0.114 0.000 2.335 113 L HA 0.729 4.964 4.340 -0.174 0.000 0.268 113 L C 1.073 177.968 176.870 0.041 0.000 1.016 113 L CA -0.358 54.520 54.840 0.063 0.000 0.805 113 L CB 0.812 42.909 42.059 0.063 0.000 1.311 113 L HN 0.773 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.856 3.960 -0.174 0.000 0.244 114 G HA3 0.000 3.856 3.960 -0.174 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925