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 2boj_1_A 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 0.000 177.568 177.584 -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 -0.020 0.000 0.831 2 T N 2.912 117.443 114.554 -0.037 0.000 2.934 2 T HA 0.387 4.737 4.350 -0.001 0.000 0.306 2 T C -0.097 174.557 174.700 -0.077 0.000 1.042 2 T CA 0.482 62.549 62.100 -0.056 0.000 1.145 2 T CB 0.068 68.895 68.868 -0.069 0.000 0.982 2 T HN 0.519 nan 8.240 nan 0.000 0.544 3 Q N 0.597 120.347 119.800 -0.085 0.000 2.451 3 Q HA 0.530 4.870 4.340 -0.001 0.000 0.281 3 Q C 0.933 176.830 176.000 -0.172 0.000 1.099 3 Q CA -0.424 55.316 55.803 -0.105 0.000 0.806 3 Q CB 2.046 30.767 28.738 -0.028 0.000 1.419 3 Q HN 0.980 nan 8.270 nan 0.000 0.427 4 G N 0.089 108.720 108.800 -0.283 0.000 2.148 4 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 4 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 4 G C -0.206 174.300 174.900 -0.657 0.000 0.981 4 G CA 0.359 45.253 45.100 -0.342 0.000 0.670 4 G HN 0.314 nan 8.290 nan 0.000 0.528 5 V N 0.465 119.868 119.914 -0.852 0.000 2.459 5 V HA 0.833 4.952 4.120 -0.001 0.000 0.295 5 V C -0.355 175.222 176.094 -0.861 0.000 1.029 5 V CA -0.626 61.288 62.300 -0.643 0.000 0.874 5 V CB 1.305 32.947 31.823 -0.301 0.000 0.985 5 V HN 0.242 nan 8.190 nan 0.000 0.438 6 F N 1.103 121.026 119.950 -0.046 0.000 2.578 6 F HA 0.556 5.083 4.527 -0.001 0.000 0.311 6 F C 0.314 176.042 175.800 -0.120 0.000 1.094 6 F CA -0.715 57.254 58.000 -0.052 0.000 0.923 6 F CB 2.237 41.206 39.000 -0.051 0.000 1.230 6 F HN 0.253 nan 8.300 nan 0.000 0.450 7 T N 4.322 118.932 114.554 0.095 0.000 2.743 7 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 7 T C -0.461 174.174 174.700 -0.108 0.000 0.972 7 T CA -0.365 61.721 62.100 -0.024 0.000 0.967 7 T CB 0.563 69.432 68.868 0.002 0.000 0.926 7 T HN 0.165 nan 8.240 nan 0.000 0.459 8 L N 4.963 126.007 121.223 -0.298 0.000 2.332 8 L HA 0.575 4.915 4.340 -0.001 0.000 0.269 8 L C -2.083 174.623 176.870 -0.274 0.000 1.016 8 L CA -2.429 52.096 54.840 -0.525 0.000 0.809 8 L CB 0.303 41.791 42.059 -0.951 0.000 1.280 8 L HN 0.358 nan 8.230 nan 0.000 0.447 9 P HA 0.152 nan 4.420 nan 0.000 0.268 9 P C -0.977 176.255 177.300 -0.113 0.000 1.208 9 P CA -0.393 62.650 63.100 -0.096 0.000 0.777 9 P CB 0.375 32.059 31.700 -0.027 0.000 0.875 10 A N 2.757 125.541 122.820 -0.061 0.000 2.483 10 A HA 0.095 4.415 4.320 -0.001 0.000 0.238 10 A C 0.711 178.276 177.584 -0.032 0.000 1.070 10 A CA -0.065 51.944 52.037 -0.046 0.000 0.770 10 A CB -0.768 18.217 19.000 -0.026 0.000 1.008 10 A HN 0.748 nan 8.150 nan 0.000 0.497 11 N N -0.136 118.552 118.700 -0.019 0.000 2.740 11 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 11 N C -0.537 174.977 175.510 0.007 0.000 1.062 11 N CA 1.616 54.665 53.050 -0.001 0.000 0.704 11 N CB -1.593 36.894 38.487 -0.000 0.000 0.968 11 N HN 0.694 nan 8.380 nan 0.000 0.547 12 T N 0.808 115.366 114.554 0.006 0.000 2.792 12 T HA 0.340 4.690 4.350 -0.001 0.000 0.280 12 T C 0.688 175.444 174.700 0.093 0.000 0.990 12 T CA -0.658 61.454 62.100 0.021 0.000 0.960 12 T CB 1.745 70.575 68.868 -0.064 0.000 0.939 12 T HN 0.052 nan 8.240 nan 0.000 0.439 13 R N 2.391 122.938 120.500 0.078 0.000 2.491 13 R HA 0.479 4.819 4.340 -0.001 0.000 0.283 13 R C -0.479 175.920 176.300 0.166 0.000 1.072 13 R CA -0.123 56.010 56.100 0.054 0.000 1.048 13 R CB 0.214 30.519 30.300 0.008 0.000 0.983 13 R HN 0.641 nan 8.270 nan 0.000 0.450 14 F N -1.530 118.424 119.950 0.006 0.000 2.613 14 F HA 0.646 5.172 4.527 -0.001 0.000 0.310 14 F C -0.107 175.733 175.800 0.066 0.000 1.085 14 F CA -1.422 56.614 58.000 0.060 0.000 0.945 14 F CB 1.090 40.090 39.000 -0.000 0.000 1.298 14 F HN 0.473 nan 8.300 nan 0.000 0.455 15 G N 1.003 109.926 108.800 0.205 0.000 2.377 15 G HA2 0.537 4.497 3.960 -0.001 0.000 0.299 15 G HA3 0.537 4.497 3.960 -0.001 0.000 0.299 15 G C -1.716 173.328 174.900 0.241 0.000 1.150 15 G CA -0.870 44.293 45.100 0.105 0.000 0.847 15 G HN 1.056 nan 8.290 nan 0.000 0.501 16 V N 1.544 121.563 119.914 0.176 0.000 2.686 16 V HA 0.821 4.940 4.120 -0.001 0.000 0.306 16 V C -0.595 175.620 176.094 0.201 0.000 1.065 16 V CA -0.364 62.103 62.300 0.279 0.000 0.894 16 V CB 2.231 34.284 31.823 0.383 0.000 1.004 16 V HN 0.864 nan 8.190 nan 0.000 0.424 17 T N 5.702 120.331 114.554 0.125 0.000 2.916 17 T HA 0.836 5.186 4.350 -0.001 0.000 0.298 17 T C -0.671 173.921 174.700 -0.181 0.000 1.031 17 T CA -0.067 61.949 62.100 -0.139 0.000 0.993 17 T CB 1.658 70.416 68.868 -0.184 0.000 1.045 17 T HN 1.200 nan 8.240 nan 0.000 0.454 18 A N 2.617 125.195 122.820 -0.404 0.000 2.371 18 A HA 0.920 5.240 4.320 -0.001 0.000 0.311 18 A C -1.404 175.893 177.584 -0.478 0.000 1.068 18 A CA -0.689 51.213 52.037 -0.225 0.000 0.744 18 A CB 0.794 19.863 19.000 0.114 0.000 1.239 18 A HN 0.691 nan 8.150 nan 0.000 0.435 19 F N 0.753 120.729 119.950 0.043 0.000 2.546 19 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 19 F C 0.591 176.413 175.800 0.037 0.000 1.076 19 F CA -0.527 57.487 58.000 0.025 0.000 0.928 19 F CB 2.442 41.458 39.000 0.026 0.000 1.189 19 F HN 0.710 nan 8.300 nan 0.000 0.465 20 A N 1.719 124.664 122.820 0.208 0.000 2.342 20 A HA 0.707 5.026 4.320 -0.001 0.000 0.323 20 A C -0.812 176.836 177.584 0.107 0.000 1.125 20 A CA -0.682 51.433 52.037 0.130 0.000 0.785 20 A CB 0.796 19.846 19.000 0.083 0.000 1.221 20 A HN 0.801 nan 8.150 nan 0.000 0.463 21 N N 1.200 119.946 118.700 0.078 0.000 2.726 21 N HA 0.341 5.080 4.740 -0.001 0.000 0.253 21 N C -1.309 174.219 175.510 0.030 0.000 1.530 21 N CA 0.036 53.116 53.050 0.049 0.000 0.772 21 N CB 1.414 39.926 38.487 0.041 0.000 1.220 21 N HN 0.594 nan 8.380 nan 0.000 0.508 22 S N -0.652 115.064 115.700 0.027 0.000 2.578 22 S HA 0.186 4.655 4.470 -0.001 0.000 0.272 22 S C 0.851 175.460 174.600 0.014 0.000 1.145 22 S CA -0.324 57.885 58.200 0.014 0.000 0.835 22 S CB 0.853 64.059 63.200 0.010 0.000 1.104 22 S HN 0.274 nan 8.310 nan 0.000 0.458 23 S N 1.771 117.475 115.700 0.007 0.000 2.428 23 S HA 0.186 4.655 4.470 -0.001 0.000 0.230 23 S C 1.085 175.691 174.600 0.009 0.000 1.014 23 S CA 0.622 58.827 58.200 0.007 0.000 0.957 23 S CB -0.853 62.349 63.200 0.004 0.000 0.784 23 S HN 1.189 nan 8.310 nan 0.000 0.499 24 G N 1.161 109.966 108.800 0.007 0.000 2.403 24 G HA2 0.437 4.397 3.960 -0.001 0.000 0.259 24 G HA3 0.437 4.397 3.960 -0.001 0.000 0.259 24 G C -0.530 174.380 174.900 0.016 0.000 1.244 24 G CA -0.462 44.643 45.100 0.008 0.000 0.849 24 G HN 0.235 nan 8.290 nan 0.000 0.532 25 T N 3.389 117.954 114.554 0.018 0.000 2.799 25 T HA 0.164 4.513 4.350 -0.001 0.000 0.296 25 T C 0.258 174.976 174.700 0.030 0.000 0.947 25 T CA 0.001 62.115 62.100 0.024 0.000 1.141 25 T CB 0.698 69.579 68.868 0.022 0.000 0.891 25 T HN 0.404 nan 8.240 nan 0.000 0.533 26 Q N 2.648 122.473 119.800 0.042 0.000 2.243 26 Q HA 0.348 4.688 4.340 -0.001 0.000 0.252 26 Q C -0.156 175.881 176.000 0.061 0.000 0.909 26 Q CA -0.137 55.697 55.803 0.052 0.000 0.922 26 Q CB 1.405 30.184 28.738 0.069 0.000 1.215 26 Q HN 0.517 nan 8.270 nan 0.000 0.427 27 T N 1.802 116.390 114.554 0.055 0.000 2.786 27 T HA 0.444 4.793 4.350 -0.001 0.000 0.283 27 T C -0.320 174.415 174.700 0.058 0.000 0.992 27 T CA -0.458 61.675 62.100 0.056 0.000 0.954 27 T CB 1.070 69.957 68.868 0.032 0.000 0.934 27 T HN 0.214 nan 8.240 nan 0.000 0.440 28 V N 4.849 124.808 119.914 0.076 0.000 2.357 28 V HA 0.406 4.526 4.120 -0.001 0.000 0.284 28 V C -0.164 175.896 176.094 -0.056 0.000 1.018 28 V CA -0.973 61.364 62.300 0.061 0.000 0.841 28 V CB 1.173 33.100 31.823 0.173 0.000 0.991 28 V HN 0.831 nan 8.190 nan 0.000 0.437 29 N N 2.976 121.645 118.700 -0.053 0.000 2.400 29 N HA 0.630 5.369 4.740 -0.001 0.000 0.288 29 N C -1.028 174.433 175.510 -0.082 0.000 1.024 29 N CA -0.563 52.426 53.050 -0.103 0.000 0.894 29 N CB 2.416 40.870 38.487 -0.056 0.000 1.173 29 N HN 0.435 nan 8.380 nan 0.000 0.487 30 V N 3.162 122.996 119.914 -0.132 0.000 2.357 30 V HA 0.348 4.467 4.120 -0.001 0.000 0.284 30 V C -0.583 175.505 176.094 -0.010 0.000 1.018 30 V CA -0.727 61.551 62.300 -0.038 0.000 0.841 30 V CB 0.697 32.500 31.823 -0.032 0.000 0.991 30 V HN 0.462 nan 8.190 nan 0.000 0.437 31 L N 5.918 127.153 121.223 0.020 0.000 2.289 31 L HA 0.597 4.936 4.340 -0.001 0.000 0.285 31 L C -0.049 176.846 176.870 0.041 0.000 1.049 31 L CA -0.069 54.779 54.840 0.014 0.000 0.804 31 L CB 1.757 43.815 42.059 -0.002 0.000 1.195 31 L HN 0.384 nan 8.230 nan 0.000 0.428 32 V N 3.502 123.441 119.914 0.041 0.000 2.487 32 V HA 0.398 4.518 4.120 -0.001 0.000 0.298 32 V C 0.383 176.486 176.094 0.014 0.000 1.028 32 V CA -0.767 61.561 62.300 0.048 0.000 0.860 32 V CB 1.398 33.280 31.823 0.097 0.000 0.991 32 V HN 0.843 nan 8.190 nan 0.000 0.427 33 N N 4.639 123.337 118.700 -0.003 0.000 2.740 33 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 33 N C 0.682 176.185 175.510 -0.011 0.000 1.062 33 N CA 1.105 54.149 53.050 -0.010 0.000 0.704 33 N CB -0.888 37.595 38.487 -0.007 0.000 0.968 33 N HN 0.925 nan 8.380 nan 0.000 0.547 34 N N -2.040 116.652 118.700 -0.013 0.000 2.828 34 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 34 N C -1.167 174.336 175.510 -0.012 0.000 1.044 34 N CA 1.410 54.451 53.050 -0.014 0.000 0.851 34 N CB -0.604 37.873 38.487 -0.016 0.000 1.136 34 N HN 0.592 nan 8.380 nan 0.000 0.572 35 E N 0.391 120.586 120.200 -0.009 0.000 2.248 35 E HA 0.300 4.650 4.350 -0.001 0.000 0.267 35 E C -0.268 176.325 176.600 -0.012 0.000 0.877 35 E CA -0.356 56.037 56.400 -0.011 0.000 0.759 35 E CB 1.255 30.949 29.700 -0.009 0.000 1.182 35 E HN -0.036 nan 8.360 nan 0.000 0.418 36 T N 2.015 116.557 114.554 -0.021 0.000 2.793 36 T HA 0.179 4.529 4.350 -0.001 0.000 0.289 36 T C 0.952 175.630 174.700 -0.038 0.000 0.956 36 T CA 0.314 62.394 62.100 -0.034 0.000 1.177 36 T CB 0.566 69.408 68.868 -0.042 0.000 0.897 36 T HN 0.537 nan 8.240 nan 0.000 0.533 37 A N 2.720 125.514 122.820 -0.042 0.000 2.167 37 A HA 0.717 5.037 4.320 -0.001 0.000 0.208 37 A C 1.029 178.560 177.584 -0.089 0.000 1.198 37 A CA 0.330 52.341 52.037 -0.044 0.000 0.863 37 A CB 0.434 19.430 19.000 -0.008 0.000 0.904 37 A HN 0.971 nan 8.150 nan 0.000 0.484 38 A N -1.485 121.243 122.820 -0.153 0.000 2.574 38 A HA 0.643 4.962 4.320 -0.001 0.000 0.297 38 A C -0.651 176.692 177.584 -0.402 0.000 1.062 38 A CA 0.067 51.935 52.037 -0.282 0.000 0.686 38 A CB 0.973 19.739 19.000 -0.391 0.000 1.285 38 A HN 0.327 nan 8.150 nan 0.000 0.403 39 T N 1.397 115.718 114.554 -0.388 0.000 2.921 39 T HA 0.708 5.058 4.350 -0.001 0.000 0.297 39 T C -1.712 172.869 174.700 -0.198 0.000 1.013 39 T CA -0.210 61.705 62.100 -0.309 0.000 0.990 39 T CB 0.067 68.867 68.868 -0.113 0.000 1.023 39 T HN 0.463 nan 8.240 nan 0.000 0.447 40 F N 2.556 122.509 119.950 0.004 0.000 2.546 40 F HA 0.811 5.337 4.527 -0.001 0.000 0.320 40 F C 0.559 176.359 175.800 0.000 0.000 1.076 40 F CA -1.008 56.988 58.000 -0.006 0.000 0.928 40 F CB 2.187 41.178 39.000 -0.015 0.000 1.189 40 F HN 0.620 nan 8.300 nan 0.000 0.465 41 S N 0.299 116.120 115.700 0.202 0.000 2.570 41 S HA 0.990 5.459 4.470 -0.001 0.000 0.270 41 S C -0.766 173.877 174.600 0.072 0.000 1.149 41 S CA -0.270 57.997 58.200 0.113 0.000 0.837 41 S CB 2.088 65.333 63.200 0.076 0.000 1.124 41 S HN 1.567 nan 8.310 nan 0.000 0.465 42 G N 0.315 109.147 108.800 0.054 0.000 2.316 42 G HA2 0.466 4.425 3.960 -0.001 0.000 0.296 42 G HA3 0.466 4.425 3.960 -0.001 0.000 0.296 42 G C -2.459 172.462 174.900 0.035 0.000 1.399 42 G CA -0.527 44.593 45.100 0.035 0.000 0.833 42 G HN 0.792 nan 8.290 nan 0.000 0.565 43 Q N -0.061 119.756 119.800 0.028 0.000 2.271 43 Q HA 0.696 5.035 4.340 -0.001 0.000 0.268 43 Q C -1.525 174.492 176.000 0.028 0.000 1.021 43 Q CA -0.593 55.227 55.803 0.028 0.000 0.802 43 Q CB 1.941 30.692 28.738 0.022 0.000 1.282 43 Q HN 1.120 nan 8.270 nan 0.000 0.431 44 S N 1.282 117.002 115.700 0.034 0.000 2.537 44 S HA 0.473 4.943 4.470 -0.001 0.000 0.271 44 S C -0.158 174.463 174.600 0.035 0.000 1.148 44 S CA 0.115 58.336 58.200 0.035 0.000 0.868 44 S CB 1.276 64.504 63.200 0.047 0.000 1.115 44 S HN 0.649 nan 8.310 nan 0.000 0.461 45 T N 0.518 115.089 114.554 0.028 0.000 3.134 45 T HA 0.365 4.715 4.350 -0.001 0.000 0.260 45 T C 0.138 174.852 174.700 0.024 0.000 1.027 45 T CA -0.310 61.805 62.100 0.024 0.000 0.913 45 T CB -0.344 68.534 68.868 0.016 0.000 1.046 45 T HN 0.465 nan 8.240 nan 0.000 0.553 46 N N 1.989 120.708 118.700 0.032 0.000 2.365 46 N HA 0.190 4.929 4.740 -0.001 0.000 0.257 46 N C -0.034 175.503 175.510 0.045 0.000 1.287 46 N CA -0.188 52.879 53.050 0.029 0.000 0.882 46 N CB 0.526 39.027 38.487 0.024 0.000 1.250 46 N HN 0.293 nan 8.380 nan 0.000 0.507 47 N N 0.635 119.374 118.700 0.066 0.000 2.776 47 N HA -0.190 4.549 4.740 -0.001 0.000 0.250 47 N C -0.367 175.269 175.510 0.209 0.000 1.112 47 N CA 0.685 53.804 53.050 0.114 0.000 0.733 47 N CB -1.095 37.403 38.487 0.018 0.000 1.097 47 N HN 0.456 nan 8.380 nan 0.000 0.558 48 A N -0.431 122.473 122.820 0.139 0.000 2.540 48 A HA 0.347 4.667 4.320 -0.001 0.000 0.239 48 A C 0.712 178.359 177.584 0.105 0.000 1.061 48 A CA 0.084 52.186 52.037 0.108 0.000 0.758 48 A CB 0.494 19.523 19.000 0.049 0.000 0.991 48 A HN 0.286 nan 8.150 nan 0.000 0.502 49 V N 4.278 124.206 119.914 0.024 0.000 2.450 49 V HA -0.014 4.105 4.120 -0.001 0.000 0.281 49 V C 1.387 177.362 176.094 -0.197 0.000 1.019 49 V CA 1.148 63.319 62.300 -0.216 0.000 1.062 49 V CB -0.003 31.670 31.823 -0.250 0.000 0.979 49 V HN 0.792 nan 8.190 nan 0.000 0.477 50 I N 2.140 122.568 120.570 -0.237 0.000 3.860 50 I HA 0.643 4.812 4.170 -0.001 0.000 0.319 50 I C 0.790 176.712 176.117 -0.325 0.000 1.279 50 I CA 0.348 61.546 61.300 -0.170 0.000 1.220 50 I CB 0.342 38.316 38.000 -0.043 0.000 1.027 50 I HN 0.619 nan 8.210 nan 0.000 0.428 51 G N -0.001 108.406 108.800 -0.655 0.000 2.473 51 G HA2 0.452 4.412 3.960 -0.001 0.000 0.298 51 G HA3 0.452 4.412 3.960 -0.001 0.000 0.298 51 G C -1.468 172.641 174.900 -1.319 0.000 1.575 51 G CA -0.235 44.096 45.100 -1.280 0.000 0.846 51 G HN 0.005 nan 8.290 nan 0.000 0.585 52 T N -0.385 113.607 114.554 -0.936 0.000 2.982 52 T HA 0.743 5.093 4.350 -0.001 0.000 0.321 52 T C -1.127 173.486 174.700 -0.146 0.000 1.229 52 T CA -0.354 61.472 62.100 -0.456 0.000 1.044 52 T CB 1.961 70.659 68.868 -0.283 0.000 1.184 52 T HN 0.875 nan 8.240 nan 0.000 0.477 53 Q N 2.127 121.953 119.800 0.043 0.000 2.522 53 Q HA 0.651 4.990 4.340 -0.001 0.000 0.285 53 Q C -1.988 173.996 176.000 -0.027 0.000 0.982 53 Q CA -0.786 55.059 55.803 0.071 0.000 0.805 53 Q CB 2.242 31.117 28.738 0.228 0.000 1.457 53 Q HN 0.542 nan 8.270 nan 0.000 0.394 54 V N 3.585 123.445 119.914 -0.090 0.000 2.398 54 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 54 V C -0.338 175.581 176.094 -0.292 0.000 1.026 54 V CA -0.407 61.776 62.300 -0.194 0.000 0.868 54 V CB 1.175 32.926 31.823 -0.120 0.000 0.982 54 V HN 0.632 nan 8.190 nan 0.000 0.443 55 L N 3.527 124.385 121.223 -0.609 0.000 2.279 55 L HA 0.655 4.994 4.340 -0.001 0.000 0.262 55 L C -0.173 176.373 176.870 -0.541 0.000 1.019 55 L CA -0.754 53.724 54.840 -0.604 0.000 0.823 55 L CB 1.989 43.612 42.059 -0.727 0.000 1.358 55 L HN 0.520 nan 8.230 nan 0.000 0.432 56 N N -0.391 118.192 118.700 -0.196 0.000 2.392 56 N HA 0.121 4.861 4.740 -0.001 0.000 0.283 56 N C 0.563 176.182 175.510 0.182 0.000 1.003 56 N CA -0.102 52.949 53.050 0.002 0.000 0.892 56 N CB 2.021 40.502 38.487 -0.011 0.000 1.193 56 N HN 0.684 nan 8.380 nan 0.000 0.487 57 S N 1.964 117.825 115.700 0.268 0.000 2.474 57 S HA 0.073 4.543 4.470 -0.001 0.000 0.235 57 S C 1.193 175.820 174.600 0.046 0.000 0.997 57 S CA 0.633 58.924 58.200 0.152 0.000 0.949 57 S CB -0.670 62.489 63.200 -0.068 0.000 0.766 57 S HN 1.016 nan 8.310 nan 0.000 0.517 58 G N 1.254 110.076 108.800 0.036 0.000 2.697 58 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.240 58 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.240 58 G C 0.737 175.633 174.900 -0.005 0.000 1.346 58 G CA 0.625 45.732 45.100 0.012 0.000 0.887 58 G HN 1.232 nan 8.290 nan 0.000 0.569 59 S N -0.907 114.789 115.700 -0.007 0.000 2.423 59 S HA -0.067 4.403 4.470 -0.001 0.000 0.231 59 S C 2.539 177.127 174.600 -0.019 0.000 1.014 59 S CA 2.325 60.518 58.200 -0.011 0.000 0.965 59 S CB -0.442 62.753 63.200 -0.008 0.000 0.785 59 S HN 2.218 nan 8.310 nan 0.000 0.495 60 S N 0.752 116.439 115.700 -0.022 0.000 2.446 60 S HA 0.364 4.834 4.470 -0.001 0.000 0.225 60 S C 1.927 176.498 174.600 -0.048 0.000 1.016 60 S CA 0.736 58.918 58.200 -0.029 0.000 0.943 60 S CB -1.031 62.153 63.200 -0.026 0.000 0.786 60 S HN 1.458 nan 8.310 nan 0.000 0.508 61 G N 1.490 110.252 108.800 -0.064 0.000 2.196 61 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.268 61 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.268 61 G C 0.035 174.852 174.900 -0.138 0.000 0.975 61 G CA 0.710 45.740 45.100 -0.118 0.000 0.648 61 G HN 0.758 nan 8.290 nan 0.000 0.538 62 K N 0.584 120.931 120.400 -0.088 0.000 2.284 62 K HA 0.518 4.838 4.320 -0.001 0.000 0.287 62 K C -0.286 176.266 176.600 -0.080 0.000 1.081 62 K CA -0.458 55.781 56.287 -0.079 0.000 0.910 62 K CB 0.734 33.203 32.500 -0.052 0.000 1.088 62 K HN 0.027 nan 8.250 nan 0.000 0.478 63 V N 4.908 124.763 119.914 -0.098 0.000 2.448 63 V HA 0.299 4.418 4.120 -0.001 0.000 0.295 63 V C -0.603 175.494 176.094 0.006 0.000 1.025 63 V CA -0.745 61.510 62.300 -0.076 0.000 0.859 63 V CB 1.488 33.138 31.823 -0.288 0.000 0.988 63 V HN 0.809 nan 8.190 nan 0.000 0.431 64 Q N 3.322 123.135 119.800 0.021 0.000 2.347 64 Q HA 0.701 5.041 4.340 -0.001 0.000 0.271 64 Q C -1.987 174.046 176.000 0.055 0.000 1.064 64 Q CA -0.519 55.283 55.803 -0.001 0.000 0.800 64 Q CB 2.561 31.273 28.738 -0.043 0.000 1.304 64 Q HN 0.552 nan 8.270 nan 0.000 0.438 65 V N 3.880 123.842 119.914 0.079 0.000 2.398 65 V HA 0.407 4.526 4.120 -0.001 0.000 0.286 65 V C -0.508 175.620 176.094 0.057 0.000 1.026 65 V CA -0.464 61.900 62.300 0.106 0.000 0.868 65 V CB 1.540 33.487 31.823 0.207 0.000 0.982 65 V HN 0.808 nan 8.190 nan 0.000 0.443 66 Q N 2.931 122.756 119.800 0.042 0.000 2.377 66 Q HA 0.788 5.127 4.340 -0.001 0.000 0.271 66 Q C -1.548 174.477 176.000 0.043 0.000 1.077 66 Q CA -0.761 55.062 55.803 0.032 0.000 0.820 66 Q CB 3.080 31.824 28.738 0.011 0.000 1.347 66 Q HN 0.558 nan 8.270 nan 0.000 0.444 67 V N 1.306 121.248 119.914 0.047 0.000 2.709 67 V HA 0.650 4.769 4.120 -0.001 0.000 0.308 67 V C -0.689 175.426 176.094 0.035 0.000 1.062 67 V CA -0.615 61.716 62.300 0.051 0.000 0.901 67 V CB 1.863 33.729 31.823 0.071 0.000 1.003 67 V HN 0.925 nan 8.190 nan 0.000 0.425 68 S N 2.850 118.569 115.700 0.030 0.000 2.595 68 S HA 0.910 5.379 4.470 -0.001 0.000 0.281 68 S C -1.252 173.361 174.600 0.020 0.000 1.117 68 S CA -0.826 57.386 58.200 0.020 0.000 0.873 68 S CB 2.215 65.424 63.200 0.014 0.000 1.108 68 S HN 0.530 nan 8.310 nan 0.000 0.477 69 V N 1.792 121.713 119.914 0.013 0.000 2.524 69 V HA 0.496 4.616 4.120 -0.001 0.000 0.297 69 V C -0.182 175.917 176.094 0.007 0.000 1.035 69 V CA -0.842 61.464 62.300 0.011 0.000 0.867 69 V CB 0.657 32.484 31.823 0.006 0.000 1.004 69 V HN 1.124 nan 8.190 nan 0.000 0.426 70 N N 3.644 122.350 118.700 0.009 0.000 2.727 70 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 70 N C 1.162 176.675 175.510 0.005 0.000 1.048 70 N CA 1.057 54.111 53.050 0.006 0.000 0.714 70 N CB -0.759 37.730 38.487 0.004 0.000 0.959 70 N HN 1.506 nan 8.380 nan 0.000 0.544 71 G N -0.994 107.810 108.800 0.006 0.000 2.205 71 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.261 71 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.261 71 G C 0.128 175.031 174.900 0.004 0.000 0.980 71 G CA 0.573 45.676 45.100 0.005 0.000 0.632 71 G HN 0.489 nan 8.290 nan 0.000 0.533 72 R N 1.206 121.709 120.500 0.004 0.000 2.229 72 R HA 0.472 4.812 4.340 -0.001 0.000 0.328 72 R C -2.632 173.672 176.300 0.006 0.000 1.009 72 R CA -1.841 54.261 56.100 0.004 0.000 0.864 72 R CB 1.082 31.383 30.300 0.001 0.000 1.085 72 R HN 0.102 nan 8.270 nan 0.000 0.453 73 P HA 0.021 nan 4.420 nan 0.000 0.267 73 P C -0.677 176.631 177.300 0.012 0.000 1.205 73 P CA 0.195 63.302 63.100 0.012 0.000 0.765 73 P CB 0.938 32.645 31.700 0.012 0.000 0.828 74 S N 1.657 117.367 115.700 0.016 0.000 2.592 74 S HA 0.116 4.586 4.470 -0.001 0.000 0.271 74 S C 0.059 174.680 174.600 0.036 0.000 1.326 74 S CA -0.301 57.905 58.200 0.010 0.000 1.024 74 S CB 0.163 63.367 63.200 0.008 0.000 0.921 74 S HN 0.466 nan 8.310 nan 0.000 0.527 75 D N 1.343 121.767 120.400 0.040 0.000 2.348 75 D HA 0.273 4.913 4.640 -0.001 0.000 0.253 75 D C -0.714 175.715 176.300 0.216 0.000 1.161 75 D CA 0.065 54.140 54.000 0.124 0.000 0.876 75 D CB 0.278 41.182 40.800 0.175 0.000 1.160 75 D HN 0.271 nan 8.370 nan 0.000 0.459 76 L N 3.564 124.895 121.223 0.181 0.000 2.334 76 L HA 0.579 4.919 4.340 -0.001 0.000 0.275 76 L C -0.218 176.744 176.870 0.153 0.000 1.036 76 L CA -1.250 53.698 54.840 0.180 0.000 0.807 76 L CB 1.604 43.724 42.059 0.101 0.000 1.231 76 L HN 0.266 nan 8.230 nan 0.000 0.438 77 V N -0.461 119.541 119.914 0.147 0.000 2.823 77 V HA 0.956 5.076 4.120 -0.001 0.000 0.312 77 V C -0.323 175.830 176.094 0.098 0.000 1.072 77 V CA -0.446 61.879 62.300 0.042 0.000 0.937 77 V CB 1.678 33.445 31.823 -0.094 0.000 1.013 77 V HN 0.901 nan 8.190 nan 0.000 0.430 78 S N 1.568 117.322 115.700 0.090 0.000 2.565 78 S HA 1.009 5.478 4.470 -0.001 0.000 0.269 78 S C -0.632 174.079 174.600 0.185 0.000 1.153 78 S CA -0.199 58.116 58.200 0.191 0.000 0.835 78 S CB 1.542 64.883 63.200 0.235 0.000 1.122 78 S HN 2.617 nan 8.310 nan 0.000 0.462 79 A N 0.657 123.638 122.820 0.269 0.000 2.586 79 A HA 0.805 5.125 4.320 -0.001 0.000 0.290 79 A C -1.661 176.077 177.584 0.256 0.000 1.086 79 A CA -0.702 51.471 52.037 0.227 0.000 0.665 79 A CB 1.585 20.652 19.000 0.111 0.000 1.279 79 A HN 0.981 nan 8.150 nan 0.000 0.423 80 Q N 0.605 120.527 119.800 0.204 0.000 2.337 80 Q HA 0.694 5.033 4.340 -0.001 0.000 0.266 80 Q C -1.772 174.270 176.000 0.069 0.000 1.023 80 Q CA -0.603 55.271 55.803 0.118 0.000 0.829 80 Q CB 2.004 30.845 28.738 0.171 0.000 1.306 80 Q HN 0.671 nan 8.270 nan 0.000 0.449 81 V N 4.889 124.832 119.914 0.048 0.000 2.628 81 V HA 0.568 4.687 4.120 -0.001 0.000 0.306 81 V C -0.459 175.656 176.094 0.035 0.000 1.045 81 V CA -0.692 61.633 62.300 0.043 0.000 0.905 81 V CB 1.946 33.781 31.823 0.019 0.000 0.997 81 V HN 0.729 nan 8.190 nan 0.000 0.436 82 I N 4.735 125.310 120.570 0.008 0.000 2.447 82 I HA 0.466 4.636 4.170 -0.001 0.000 0.287 82 I C -0.840 175.278 176.117 0.001 0.000 1.023 82 I CA -0.372 60.907 61.300 -0.035 0.000 1.083 82 I CB 1.802 39.766 38.000 -0.061 0.000 1.245 82 I HN 0.297 nan 8.210 nan 0.000 0.434 83 L N 4.810 126.043 121.223 0.016 0.000 2.325 83 L HA 0.352 4.692 4.340 -0.001 0.000 0.278 83 L C 1.122 177.990 176.870 -0.004 0.000 1.023 83 L CA -0.516 54.340 54.840 0.027 0.000 0.811 83 L CB 1.650 43.761 42.059 0.087 0.000 1.249 83 L HN 0.729 nan 8.230 nan 0.000 0.431 84 T N 2.185 116.737 114.554 -0.002 0.000 3.799 84 T HA -0.275 4.075 4.350 -0.001 0.000 0.358 84 T C 0.995 175.685 174.700 -0.016 0.000 0.759 84 T CA 1.307 63.402 62.100 -0.008 0.000 1.869 84 T CB -1.185 67.680 68.868 -0.005 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.554 118.134 118.700 -0.020 0.000 2.708 85 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 85 N C 0.487 175.976 175.510 -0.035 0.000 1.123 85 N CA 2.095 55.132 53.050 -0.021 0.000 0.739 85 N CB -0.464 38.018 38.487 -0.008 0.000 1.113 85 N HN 0.796 nan 8.380 nan 0.000 0.561 86 E N -1.696 118.467 120.200 -0.061 0.000 2.684 86 E HA 0.184 4.533 4.350 -0.001 0.000 0.204 86 E C -0.228 176.272 176.600 -0.167 0.000 0.900 86 E CA -0.151 56.201 56.400 -0.081 0.000 1.481 86 E CB 0.073 29.740 29.700 -0.055 0.000 1.468 86 E HN 0.243 nan 8.360 nan 0.000 0.778 87 L N 2.806 123.916 121.223 -0.188 0.000 2.272 87 L HA 0.398 4.737 4.340 -0.001 0.000 0.289 87 L C -1.141 175.451 176.870 -0.465 0.000 1.032 87 L CA -0.321 54.330 54.840 -0.316 0.000 0.810 87 L CB 0.821 42.763 42.059 -0.195 0.000 1.205 87 L HN -0.161 nan 8.230 nan 0.000 0.422 88 N N 4.881 123.074 118.700 -0.846 0.000 2.400 88 N HA 0.610 5.349 4.740 -0.001 0.000 0.288 88 N C -1.576 173.284 175.510 -1.084 0.000 1.024 88 N CA -0.063 52.339 53.050 -1.080 0.000 0.894 88 N CB 1.149 38.336 38.487 -2.168 0.000 1.173 88 N HN 0.348 nan 8.380 nan 0.000 0.487 89 F N 0.822 120.484 119.950 -0.480 0.000 2.493 89 F HA 0.659 5.186 4.527 -0.000 0.000 0.329 89 F C -0.005 175.637 175.800 -0.263 0.000 1.126 89 F CA -1.073 56.761 58.000 -0.277 0.000 0.937 89 F CB 1.704 40.612 39.000 -0.153 0.000 1.146 89 F HN 0.379 nan 8.300 nan 0.000 0.442 90 A N 5.317 128.079 122.820 -0.096 0.000 2.287 90 A HA 0.853 5.172 4.320 -0.001 0.000 0.317 90 A C -1.103 176.354 177.584 -0.211 0.000 1.220 90 A CA -0.532 51.232 52.037 -0.455 0.000 0.835 90 A CB 0.491 18.768 19.000 -1.205 0.000 1.180 90 A HN 0.797 nan 8.150 nan 0.000 0.500 91 L N 2.713 123.930 121.223 -0.011 0.000 2.346 91 L HA 0.754 5.094 4.340 -0.001 0.000 0.276 91 L C -0.849 176.174 176.870 0.254 0.000 1.006 91 L CA -0.971 53.950 54.840 0.134 0.000 0.817 91 L CB 2.080 44.199 42.059 0.101 0.000 1.272 91 L HN 0.395 nan 8.230 nan 0.000 0.421 92 V N 1.129 121.191 119.914 0.248 0.000 2.686 92 V HA 0.759 4.879 4.120 -0.001 0.000 0.306 92 V C 0.130 176.351 176.094 0.213 0.000 1.065 92 V CA -0.486 61.971 62.300 0.263 0.000 0.894 92 V CB 1.873 33.876 31.823 0.299 0.000 1.004 92 V HN 0.885 nan 8.190 nan 0.000 0.424 93 G N 2.187 111.108 108.800 0.202 0.000 2.511 93 G HA2 0.843 4.802 3.960 -0.001 0.000 0.318 93 G HA3 0.843 4.802 3.960 -0.001 0.000 0.318 93 G C -0.683 174.372 174.900 0.258 0.000 1.210 93 G CA -0.357 44.873 45.100 0.217 0.000 0.969 93 G HN 1.062 nan 8.290 nan 0.000 0.484 94 S N -0.714 115.120 115.700 0.223 0.000 2.537 94 S HA 0.663 5.133 4.470 -0.001 0.000 0.270 94 S C -1.492 173.057 174.600 -0.085 0.000 1.142 94 S CA -0.884 57.400 58.200 0.140 0.000 0.870 94 S CB 2.530 65.788 63.200 0.098 0.000 1.112 94 S HN 0.680 nan 8.310 nan 0.000 0.466 95 E N 0.815 120.836 120.200 -0.298 0.000 2.191 95 E HA 0.475 4.824 4.350 -0.001 0.000 0.263 95 E C -0.650 175.805 176.600 -0.242 0.000 0.881 95 E CA -0.575 55.508 56.400 -0.529 0.000 0.757 95 E CB 1.440 30.364 29.700 -1.295 0.000 1.147 95 E HN 0.712 nan 8.360 nan 0.000 0.414 96 D N 2.381 122.685 120.400 -0.160 0.000 2.398 96 D HA 0.252 4.891 4.640 -0.001 0.000 0.210 96 D C 0.710 176.967 176.300 -0.073 0.000 1.094 96 D CA 0.205 54.156 54.000 -0.083 0.000 0.839 96 D CB 0.572 41.346 40.800 -0.044 0.000 0.963 96 D HN 0.399 nan 8.370 nan 0.000 0.506 97 G N -0.412 108.329 108.800 -0.099 0.000 3.187 97 G HA2 0.391 4.350 3.960 -0.001 0.000 0.175 97 G HA3 0.391 4.350 3.960 -0.001 0.000 0.175 97 G C 0.290 175.151 174.900 -0.066 0.000 1.112 97 G CA 0.062 45.123 45.100 -0.066 0.000 0.821 97 G HN 0.141 nan 8.290 nan 0.000 0.636 98 T N -1.934 112.592 114.554 -0.046 0.000 3.043 98 T HA 0.168 4.518 4.350 -0.001 0.000 0.272 98 T C 0.834 175.524 174.700 -0.016 0.000 0.990 98 T CA 1.065 63.150 62.100 -0.025 0.000 0.897 98 T CB 0.498 69.359 68.868 -0.011 0.000 1.111 98 T HN 0.411 nan 8.240 nan 0.000 0.529 99 D N 1.222 121.605 120.400 -0.028 0.000 2.350 99 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 99 D C 0.333 176.640 176.300 0.011 0.000 1.031 99 D CA -0.192 53.803 54.000 -0.008 0.000 0.861 99 D CB -0.657 40.137 40.800 -0.009 0.000 0.926 99 D HN 0.174 nan 8.370 nan 0.000 0.520 100 N N 1.764 120.456 118.700 -0.014 0.000 2.721 100 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 100 N C 0.173 175.787 175.510 0.175 0.000 1.072 100 N CA 1.228 54.328 53.050 0.084 0.000 0.710 100 N CB -1.283 37.325 38.487 0.201 0.000 0.993 100 N HN 0.626 nan 8.380 nan 0.000 0.547 101 D N -1.446 118.985 120.400 0.053 0.000 2.289 101 D HA -0.115 4.524 4.640 -0.001 0.000 0.207 101 D C 0.706 177.112 176.300 0.178 0.000 0.966 101 D CA 0.317 54.377 54.000 0.100 0.000 0.868 101 D CB -0.373 40.451 40.800 0.039 0.000 0.943 101 D HN 0.503 nan 8.370 nan 0.000 0.514 102 Y N 0.315 120.629 120.300 0.022 0.000 4.324 102 Y HA -0.286 4.263 4.550 -0.001 0.000 0.224 102 Y C 0.730 176.653 175.900 0.038 0.000 1.113 102 Y CA 0.837 58.955 58.100 0.031 0.000 1.887 102 Y CB -2.432 36.046 38.460 0.029 0.000 1.602 102 Y HN 0.363 nan 8.280 nan 0.000 0.654 103 N N -1.789 116.959 118.700 0.081 0.000 2.177 103 N HA 0.050 4.789 4.740 -0.001 0.000 0.218 103 N C 0.689 176.236 175.510 0.062 0.000 1.182 103 N CA 0.601 53.697 53.050 0.077 0.000 0.882 103 N CB 0.170 38.687 38.487 0.051 0.000 1.052 103 N HN 0.223 nan 8.380 nan 0.000 0.519 104 D N 1.122 121.540 120.400 0.029 0.000 2.117 104 D HA -0.007 4.632 4.640 -0.001 0.000 0.197 104 D C 0.225 176.563 176.300 0.064 0.000 0.987 104 D CA 1.242 55.256 54.000 0.023 0.000 0.829 104 D CB 0.112 40.900 40.800 -0.020 0.000 0.961 104 D HN 0.493 nan 8.370 nan 0.000 0.460 105 A N 0.326 123.198 122.820 0.087 0.000 2.374 105 A HA 0.549 4.869 4.320 -0.001 0.000 0.305 105 A C -0.856 176.830 177.584 0.170 0.000 1.053 105 A CA -0.549 51.567 52.037 0.132 0.000 0.726 105 A CB 2.014 21.088 19.000 0.124 0.000 1.229 105 A HN -0.081 nan 8.150 nan 0.000 0.431 106 V N 2.977 123.030 119.914 0.232 0.000 2.448 106 V HA 0.521 4.641 4.120 -0.001 0.000 0.295 106 V C -0.474 175.832 176.094 0.352 0.000 1.025 106 V CA -0.450 62.013 62.300 0.272 0.000 0.859 106 V CB 1.528 33.494 31.823 0.239 0.000 0.988 106 V HN 0.673 nan 8.190 nan 0.000 0.431 107 V N 5.592 125.682 119.914 0.293 0.000 2.487 107 V HA 0.550 4.669 4.120 -0.001 0.000 0.298 107 V C -0.390 175.871 176.094 0.279 0.000 1.028 107 V CA -0.635 61.835 62.300 0.284 0.000 0.860 107 V CB 2.093 34.074 31.823 0.262 0.000 0.991 107 V HN 0.575 nan 8.190 nan 0.000 0.427 108 V N 6.302 126.388 119.914 0.286 0.000 2.409 108 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 108 V C -0.313 175.924 176.094 0.239 0.000 1.020 108 V CA -0.367 62.094 62.300 0.270 0.000 0.848 108 V CB 1.772 33.800 31.823 0.341 0.000 0.990 108 V HN 0.699 nan 8.190 nan 0.000 0.430 109 I N 6.310 126.996 120.570 0.194 0.000 2.404 109 I HA 0.527 4.696 4.170 -0.001 0.000 0.293 109 I C -0.395 175.847 176.117 0.208 0.000 0.992 109 I CA -0.315 61.124 61.300 0.231 0.000 1.149 109 I CB 1.749 39.829 38.000 0.134 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.454 125.305 118.700 0.251 0.000 2.235 110 N HA 0.533 5.273 4.740 -0.001 0.000 0.293 110 N C -1.734 173.934 175.510 0.263 0.000 1.083 110 N CA -0.700 52.374 53.050 0.041 0.000 0.801 110 N CB 2.401 40.777 38.487 -0.185 0.000 1.559 110 N HN 0.749 nan 8.380 nan 0.000 0.472 111 W N -0.000 121.205 121.300 -0.157 0.000 3.153 111 W HA 0.638 5.297 4.660 -0.001 0.000 0.316 111 W C -3.167 173.276 176.519 -0.126 0.000 1.255 111 W CA -1.447 55.852 57.345 -0.077 0.000 1.192 111 W CB 0.419 29.884 29.460 0.007 0.000 1.400 111 W HN 0.310 nan 8.180 nan 0.000 0.568 112 P HA 0.297 nan 4.420 nan 0.000 0.274 112 P C -0.535 176.822 177.300 0.095 0.000 1.246 112 P CA -0.011 63.208 63.100 0.200 0.000 0.795 112 P CB 1.690 33.469 31.700 0.132 0.000 1.006 113 L N -0.430 120.858 121.223 0.109 0.000 2.492 113 L HA 0.726 5.065 4.340 -0.001 0.000 0.263 113 L C 1.126 178.018 176.870 0.037 0.000 1.062 113 L CA -0.405 54.469 54.840 0.057 0.000 0.817 113 L CB 0.447 42.541 42.059 0.058 0.000 1.441 113 L HN 0.752 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925