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_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 0.000 177.568 177.584 -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 2.853 117.385 114.554 -0.037 0.000 2.928 2 T HA 0.412 4.762 4.350 -0.001 0.000 0.305 2 T C -0.133 174.521 174.700 -0.076 0.000 1.035 2 T CA 0.439 62.506 62.100 -0.055 0.000 1.145 2 T CB 0.120 68.948 68.868 -0.067 0.000 0.963 2 T HN 0.511 nan 8.240 nan 0.000 0.545 3 Q N 0.652 120.403 119.800 -0.082 0.000 2.451 3 Q HA 0.538 4.878 4.340 -0.001 0.000 0.281 3 Q C 0.921 176.823 176.000 -0.164 0.000 1.099 3 Q CA -0.402 55.340 55.803 -0.101 0.000 0.806 3 Q CB 2.025 30.748 28.738 -0.025 0.000 1.419 3 Q HN 0.976 nan 8.270 nan 0.000 0.427 4 G N 0.061 108.695 108.800 -0.276 0.000 2.143 4 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.249 4 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.249 4 G C -0.221 174.317 174.900 -0.602 0.000 0.981 4 G CA 0.292 45.209 45.100 -0.306 0.000 0.665 4 G HN 0.327 nan 8.290 nan 0.000 0.528 5 V N 0.446 119.867 119.914 -0.823 0.000 2.459 5 V HA 0.850 4.970 4.120 -0.001 0.000 0.295 5 V C -0.391 175.174 176.094 -0.882 0.000 1.029 5 V CA -0.658 61.268 62.300 -0.624 0.000 0.874 5 V CB 1.407 33.056 31.823 -0.289 0.000 0.985 5 V HN 0.255 nan 8.190 nan 0.000 0.438 6 F N 0.905 120.831 119.950 -0.039 0.000 2.581 6 F HA 0.512 5.038 4.527 -0.001 0.000 0.311 6 F C 0.305 176.038 175.800 -0.112 0.000 1.113 6 F CA -0.697 57.276 58.000 -0.044 0.000 0.935 6 F CB 2.165 41.144 39.000 -0.036 0.000 1.232 6 F HN 0.245 nan 8.300 nan 0.000 0.445 7 T N 4.492 119.106 114.554 0.101 0.000 2.738 7 T HA 0.569 4.919 4.350 -0.001 0.000 0.298 7 T C -0.291 174.355 174.700 -0.090 0.000 0.962 7 T CA -0.318 61.774 62.100 -0.013 0.000 0.972 7 T CB 0.254 69.128 68.868 0.010 0.000 0.928 7 T HN 0.171 nan 8.240 nan 0.000 0.474 8 L N 5.786 126.828 121.223 -0.302 0.000 2.387 8 L HA 0.522 4.861 4.340 -0.001 0.000 0.266 8 L C -1.771 174.909 176.870 -0.317 0.000 1.059 8 L CA -2.250 52.242 54.840 -0.581 0.000 0.801 8 L CB 0.136 41.578 42.059 -1.029 0.000 1.223 8 L HN 0.371 nan 8.230 nan 0.000 0.456 9 P HA 0.095 nan 4.420 nan 0.000 0.267 9 P C -0.995 176.225 177.300 -0.134 0.000 1.200 9 P CA -0.410 62.621 63.100 -0.115 0.000 0.772 9 P CB 0.427 32.110 31.700 -0.028 0.000 0.855 10 A N 2.930 125.709 122.820 -0.069 0.000 2.483 10 A HA 0.075 4.395 4.320 -0.001 0.000 0.238 10 A C 0.876 178.439 177.584 -0.035 0.000 1.070 10 A CA -0.130 51.877 52.037 -0.051 0.000 0.770 10 A CB -0.759 18.224 19.000 -0.028 0.000 1.008 10 A HN 0.722 nan 8.150 nan 0.000 0.497 11 N N -0.008 118.679 118.700 -0.022 0.000 2.725 11 N HA -0.132 4.607 4.740 -0.001 0.000 0.251 11 N C -0.568 174.943 175.510 0.003 0.000 1.031 11 N CA 1.652 54.700 53.050 -0.004 0.000 0.720 11 N CB -1.281 37.205 38.487 -0.002 0.000 0.930 11 N HN 0.705 nan 8.380 nan 0.000 0.543 12 T N 0.634 115.190 114.554 0.003 0.000 2.848 12 T HA 0.333 4.683 4.350 -0.001 0.000 0.285 12 T C 0.581 175.329 174.700 0.080 0.000 0.995 12 T CA -0.688 61.423 62.100 0.018 0.000 0.970 12 T CB 1.941 70.781 68.868 -0.047 0.000 0.976 12 T HN 0.047 nan 8.240 nan 0.000 0.441 13 R N 2.172 122.715 120.500 0.072 0.000 2.590 13 R HA 0.480 4.820 4.340 -0.001 0.000 0.274 13 R C -0.527 175.877 176.300 0.174 0.000 1.061 13 R CA -0.033 56.097 56.100 0.050 0.000 1.081 13 R CB 0.253 30.558 30.300 0.009 0.000 0.984 13 R HN 0.639 nan 8.270 nan 0.000 0.448 14 F N -1.886 118.070 119.950 0.009 0.000 2.613 14 F HA 0.631 5.157 4.527 -0.001 0.000 0.310 14 F C -0.209 175.633 175.800 0.070 0.000 1.085 14 F CA -1.379 56.661 58.000 0.067 0.000 0.945 14 F CB 1.090 40.103 39.000 0.022 0.000 1.298 14 F HN 0.475 nan 8.300 nan 0.000 0.455 15 G N 0.979 109.920 108.800 0.234 0.000 2.377 15 G HA2 0.542 4.501 3.960 -0.001 0.000 0.299 15 G HA3 0.542 4.501 3.960 -0.001 0.000 0.299 15 G C -1.761 173.299 174.900 0.266 0.000 1.150 15 G CA -0.886 44.289 45.100 0.125 0.000 0.847 15 G HN 1.027 nan 8.290 nan 0.000 0.501 16 V N 1.723 121.747 119.914 0.183 0.000 2.638 16 V HA 0.836 4.956 4.120 -0.001 0.000 0.306 16 V C -0.573 175.610 176.094 0.148 0.000 1.052 16 V CA -0.357 62.110 62.300 0.278 0.000 0.885 16 V CB 2.253 34.324 31.823 0.414 0.000 0.999 16 V HN 0.855 nan 8.190 nan 0.000 0.424 17 T N 5.693 120.290 114.554 0.073 0.000 2.916 17 T HA 0.831 5.181 4.350 -0.001 0.000 0.298 17 T C -0.674 173.881 174.700 -0.243 0.000 1.031 17 T CA -0.090 61.884 62.100 -0.211 0.000 0.993 17 T CB 1.645 70.367 68.868 -0.242 0.000 1.045 17 T HN 1.189 nan 8.240 nan 0.000 0.454 18 A N 2.597 125.140 122.820 -0.462 0.000 2.371 18 A HA 0.916 5.236 4.320 -0.001 0.000 0.311 18 A C -1.409 175.908 177.584 -0.444 0.000 1.068 18 A CA -0.693 51.200 52.037 -0.240 0.000 0.744 18 A CB 0.818 19.861 19.000 0.072 0.000 1.239 18 A HN 0.691 nan 8.150 nan 0.000 0.435 19 F N 0.799 120.765 119.950 0.026 0.000 2.522 19 F HA 0.719 5.246 4.527 0.000 0.000 0.324 19 F C 0.614 176.432 175.800 0.030 0.000 1.077 19 F CA -0.458 57.550 58.000 0.014 0.000 0.944 19 F CB 2.436 41.447 39.000 0.019 0.000 1.175 19 F HN 0.712 nan 8.300 nan 0.000 0.468 20 A N 1.882 124.823 122.820 0.201 0.000 2.342 20 A HA 0.711 5.031 4.320 -0.001 0.000 0.323 20 A C -0.716 176.929 177.584 0.103 0.000 1.125 20 A CA -0.648 51.465 52.037 0.125 0.000 0.785 20 A CB 0.771 19.819 19.000 0.080 0.000 1.221 20 A HN 0.801 nan 8.150 nan 0.000 0.463 21 N N 1.114 119.859 118.700 0.074 0.000 2.697 21 N HA 0.292 5.032 4.740 -0.001 0.000 0.253 21 N C -1.331 174.197 175.510 0.029 0.000 1.604 21 N CA 0.043 53.121 53.050 0.047 0.000 0.772 21 N CB 1.396 39.907 38.487 0.039 0.000 1.267 21 N HN 0.602 nan 8.380 nan 0.000 0.510 22 S N -0.607 115.109 115.700 0.026 0.000 2.552 22 S HA 0.231 4.700 4.470 -0.001 0.000 0.272 22 S C 0.776 175.385 174.600 0.014 0.000 1.150 22 S CA -0.380 57.829 58.200 0.014 0.000 0.849 22 S CB 0.963 64.169 63.200 0.011 0.000 1.113 22 S HN 0.237 nan 8.310 nan 0.000 0.458 23 S N 1.737 117.442 115.700 0.008 0.000 2.522 23 S HA 0.245 4.714 4.470 -0.001 0.000 0.227 23 S C 0.959 175.565 174.600 0.009 0.000 0.986 23 S CA 0.363 58.568 58.200 0.008 0.000 0.929 23 S CB -0.499 62.704 63.200 0.005 0.000 0.769 23 S HN 1.084 nan 8.310 nan 0.000 0.529 24 G N 0.891 109.696 108.800 0.009 0.000 2.367 24 G HA2 0.479 4.439 3.960 -0.001 0.000 0.314 24 G HA3 0.479 4.439 3.960 -0.001 0.000 0.314 24 G C -0.535 174.376 174.900 0.018 0.000 1.130 24 G CA -0.580 44.526 45.100 0.010 0.000 0.864 24 G HN 0.175 nan 8.290 nan 0.000 0.486 25 T N 2.898 117.463 114.554 0.019 0.000 2.871 25 T HA 0.088 4.438 4.350 -0.001 0.000 0.296 25 T C 0.292 175.011 174.700 0.031 0.000 0.998 25 T CA 0.311 62.426 62.100 0.026 0.000 1.162 25 T CB 0.494 69.376 68.868 0.024 0.000 0.947 25 T HN 0.389 nan 8.240 nan 0.000 0.536 26 Q N 2.525 122.351 119.800 0.043 0.000 2.235 26 Q HA 0.359 4.698 4.340 -0.001 0.000 0.250 26 Q C -0.215 175.823 176.000 0.063 0.000 0.909 26 Q CA -0.229 55.606 55.803 0.054 0.000 0.910 26 Q CB 1.517 30.297 28.738 0.069 0.000 1.223 26 Q HN 0.553 nan 8.270 nan 0.000 0.432 27 T N 1.551 116.139 114.554 0.057 0.000 2.791 27 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 27 T C -0.242 174.494 174.700 0.059 0.000 0.999 27 T CA -0.473 61.659 62.100 0.054 0.000 0.952 27 T CB 0.963 69.850 68.868 0.030 0.000 0.938 27 T HN 0.212 nan 8.240 nan 0.000 0.444 28 V N 4.834 124.794 119.914 0.078 0.000 2.384 28 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 28 V C -0.067 175.997 176.094 -0.051 0.000 1.020 28 V CA -0.955 61.387 62.300 0.071 0.000 0.850 28 V CB 1.424 33.367 31.823 0.199 0.000 0.987 28 V HN 0.770 nan 8.190 nan 0.000 0.436 29 N N 3.006 121.679 118.700 -0.045 0.000 2.372 29 N HA 0.529 5.268 4.740 -0.001 0.000 0.291 29 N C -1.058 174.410 175.510 -0.070 0.000 1.024 29 N CA -0.283 52.710 53.050 -0.096 0.000 0.873 29 N CB 2.511 40.967 38.487 -0.052 0.000 1.206 29 N HN 0.389 nan 8.380 nan 0.000 0.486 30 V N 3.721 123.562 119.914 -0.123 0.000 2.347 30 V HA 0.364 4.483 4.120 -0.001 0.000 0.280 30 V C -0.277 175.815 176.094 -0.003 0.000 1.021 30 V CA -0.753 61.533 62.300 -0.022 0.000 0.847 30 V CB 1.207 33.029 31.823 -0.001 0.000 0.990 30 V HN 0.404 nan 8.190 nan 0.000 0.444 31 L N 5.962 127.202 121.223 0.028 0.000 2.309 31 L HA 0.634 4.974 4.340 -0.001 0.000 0.282 31 L C -0.051 176.847 176.870 0.048 0.000 1.036 31 L CA -0.355 54.497 54.840 0.021 0.000 0.806 31 L CB 1.743 43.804 42.059 0.004 0.000 1.220 31 L HN 0.381 nan 8.230 nan 0.000 0.429 32 V N 3.262 123.204 119.914 0.046 0.000 2.487 32 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 32 V C 0.463 176.568 176.094 0.018 0.000 1.028 32 V CA -0.815 61.516 62.300 0.051 0.000 0.860 32 V CB 1.429 33.313 31.823 0.101 0.000 0.991 32 V HN 0.869 nan 8.190 nan 0.000 0.427 33 N N 4.682 123.383 118.700 0.002 0.000 2.721 33 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 33 N C 0.657 176.162 175.510 -0.007 0.000 1.072 33 N CA 1.151 54.197 53.050 -0.006 0.000 0.710 33 N CB -0.940 37.544 38.487 -0.004 0.000 0.993 33 N HN 0.897 nan 8.380 nan 0.000 0.547 34 N N -2.272 116.424 118.700 -0.008 0.000 2.828 34 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 34 N C -1.068 174.437 175.510 -0.009 0.000 1.044 34 N CA 1.619 54.663 53.050 -0.010 0.000 0.851 34 N CB -1.014 37.465 38.487 -0.013 0.000 1.136 34 N HN 0.761 nan 8.380 nan 0.000 0.572 35 E N 0.165 120.361 120.200 -0.005 0.000 2.256 35 E HA 0.318 4.667 4.350 -0.001 0.000 0.267 35 E C -0.422 176.172 176.600 -0.010 0.000 0.892 35 E CA -0.603 55.792 56.400 -0.008 0.000 0.775 35 E CB 1.221 30.916 29.700 -0.008 0.000 1.207 35 E HN -0.068 nan 8.360 nan 0.000 0.420 36 T N 1.672 116.214 114.554 -0.020 0.000 2.831 36 T HA 0.104 4.453 4.350 -0.001 0.000 0.291 36 T C 0.705 175.384 174.700 -0.035 0.000 0.981 36 T CA 0.252 62.332 62.100 -0.034 0.000 1.174 36 T CB 0.687 69.529 68.868 -0.044 0.000 0.929 36 T HN 0.620 nan 8.240 nan 0.000 0.532 37 A N 2.737 125.533 122.820 -0.040 0.000 2.055 37 A HA 0.740 5.060 4.320 -0.001 0.000 0.205 37 A C 0.996 178.525 177.584 -0.090 0.000 1.235 37 A CA 0.476 52.488 52.037 -0.041 0.000 0.822 37 A CB 0.421 19.424 19.000 0.005 0.000 0.903 37 A HN 0.985 nan 8.150 nan 0.000 0.473 38 A N -1.627 121.097 122.820 -0.159 0.000 2.604 38 A HA 0.652 4.972 4.320 -0.001 0.000 0.295 38 A C -0.650 176.668 177.584 -0.444 0.000 1.067 38 A CA 0.232 52.087 52.037 -0.303 0.000 0.683 38 A CB 0.850 19.609 19.000 -0.402 0.000 1.281 38 A HN 0.529 nan 8.150 nan 0.000 0.407 39 T N 0.758 115.018 114.554 -0.489 0.000 2.921 39 T HA 0.703 5.052 4.350 -0.001 0.000 0.297 39 T C -1.794 172.702 174.700 -0.340 0.000 1.013 39 T CA -0.255 61.610 62.100 -0.391 0.000 0.990 39 T CB 0.135 68.913 68.868 -0.149 0.000 1.023 39 T HN 0.553 nan 8.240 nan 0.000 0.447 40 F N 2.255 122.209 119.950 0.007 0.000 2.532 40 F HA 0.799 5.326 4.527 -0.001 0.000 0.321 40 F C 0.509 176.311 175.800 0.003 0.000 1.089 40 F CA -1.138 56.861 58.000 -0.002 0.000 0.926 40 F CB 2.260 41.254 39.000 -0.010 0.000 1.168 40 F HN 0.496 nan 8.300 nan 0.000 0.459 41 S N 0.670 116.489 115.700 0.199 0.000 2.547 41 S HA 0.909 5.379 4.470 -0.001 0.000 0.281 41 S C -0.588 174.060 174.600 0.080 0.000 1.118 41 S CA -0.101 58.164 58.200 0.110 0.000 0.947 41 S CB 1.442 64.684 63.200 0.071 0.000 1.053 41 S HN 1.241 nan 8.310 nan 0.000 0.482 42 G N 2.219 111.056 108.800 0.061 0.000 2.451 42 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 42 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 42 G C -2.365 172.557 174.900 0.037 0.000 1.427 42 G CA -0.412 44.711 45.100 0.038 0.000 0.792 42 G HN 0.638 nan 8.290 nan 0.000 0.498 43 Q N -0.099 119.718 119.800 0.029 0.000 2.305 43 Q HA 0.703 5.042 4.340 -0.001 0.000 0.271 43 Q C -1.506 174.511 176.000 0.028 0.000 1.046 43 Q CA -0.648 55.172 55.803 0.029 0.000 0.798 43 Q CB 2.057 30.808 28.738 0.023 0.000 1.286 43 Q HN 1.001 nan 8.270 nan 0.000 0.435 44 S N 1.139 116.859 115.700 0.034 0.000 2.543 44 S HA 0.431 4.901 4.470 -0.001 0.000 0.274 44 S C -0.340 174.281 174.600 0.035 0.000 1.149 44 S CA 0.068 58.289 58.200 0.035 0.000 0.866 44 S CB 1.208 64.435 63.200 0.045 0.000 1.111 44 S HN 0.648 nan 8.310 nan 0.000 0.457 45 T N 0.554 115.124 114.554 0.028 0.000 3.176 45 T HA 0.355 4.705 4.350 -0.001 0.000 0.263 45 T C 0.226 174.940 174.700 0.024 0.000 1.021 45 T CA -0.224 61.890 62.100 0.024 0.000 0.905 45 T CB -0.428 68.450 68.868 0.016 0.000 1.057 45 T HN 0.377 nan 8.240 nan 0.000 0.558 46 N N 1.619 120.338 118.700 0.032 0.000 2.536 46 N HA 0.203 4.942 4.740 -0.001 0.000 0.286 46 N C 0.033 175.571 175.510 0.047 0.000 1.577 46 N CA -0.283 52.785 53.050 0.029 0.000 0.883 46 N CB -0.398 38.103 38.487 0.023 0.000 1.390 46 N HN 0.253 nan 8.380 nan 0.000 0.491 47 N N -0.520 118.221 118.700 0.068 0.000 2.741 47 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 47 N C -0.606 175.028 175.510 0.208 0.000 1.115 47 N CA 0.810 53.933 53.050 0.122 0.000 0.724 47 N CB -1.206 37.301 38.487 0.033 0.000 1.090 47 N HN 0.464 nan 8.380 nan 0.000 0.558 48 A N -0.452 122.446 122.820 0.132 0.000 2.531 48 A HA 0.325 4.644 4.320 -0.001 0.000 0.236 48 A C 0.674 178.308 177.584 0.083 0.000 1.062 48 A CA 0.137 52.232 52.037 0.097 0.000 0.760 48 A CB 0.487 19.513 19.000 0.044 0.000 0.995 48 A HN 0.282 nan 8.150 nan 0.000 0.501 49 V N 4.555 124.465 119.914 -0.006 0.000 2.421 49 V HA 0.014 4.134 4.120 -0.001 0.000 0.271 49 V C 1.398 177.368 176.094 -0.207 0.000 1.031 49 V CA 0.980 63.141 62.300 -0.233 0.000 1.032 49 V CB 0.018 31.664 31.823 -0.295 0.000 1.009 49 V HN 0.795 nan 8.190 nan 0.000 0.477 50 I N 2.246 122.678 120.570 -0.231 0.000 3.603 50 I HA 0.589 4.758 4.170 -0.001 0.000 0.297 50 I C 0.829 176.758 176.117 -0.313 0.000 1.269 50 I CA 0.433 61.634 61.300 -0.164 0.000 1.361 50 I CB 0.278 38.254 38.000 -0.041 0.000 1.063 50 I HN 0.598 nan 8.210 nan 0.000 0.448 51 G N -0.063 108.340 108.800 -0.661 0.000 2.655 51 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 51 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 51 G C -1.469 172.676 174.900 -1.258 0.000 1.485 51 G CA -0.247 44.094 45.100 -1.264 0.000 0.869 51 G HN -0.010 nan 8.290 nan 0.000 0.540 52 T N -0.410 113.630 114.554 -0.857 0.000 3.041 52 T HA 0.708 5.058 4.350 -0.001 0.000 0.321 52 T C -1.237 173.370 174.700 -0.154 0.000 1.184 52 T CA -0.373 61.464 62.100 -0.439 0.000 1.050 52 T CB 1.851 70.542 68.868 -0.295 0.000 1.159 52 T HN 0.873 nan 8.240 nan 0.000 0.469 53 Q N 2.493 122.293 119.800 0.000 0.000 2.472 53 Q HA 0.639 4.979 4.340 -0.001 0.000 0.281 53 Q C -1.933 174.046 176.000 -0.035 0.000 0.997 53 Q CA -0.778 55.054 55.803 0.047 0.000 0.828 53 Q CB 2.205 31.066 28.738 0.204 0.000 1.443 53 Q HN 0.550 nan 8.270 nan 0.000 0.390 54 V N 4.013 123.873 119.914 -0.090 0.000 2.394 54 V HA 0.526 4.646 4.120 -0.001 0.000 0.282 54 V C -0.220 175.701 176.094 -0.288 0.000 1.031 54 V CA -0.304 61.886 62.300 -0.184 0.000 0.881 54 V CB 1.066 32.820 31.823 -0.115 0.000 0.982 54 V HN 0.644 nan 8.190 nan 0.000 0.451 55 L N 3.598 124.461 121.223 -0.599 0.000 2.283 55 L HA 0.651 4.991 4.340 -0.001 0.000 0.259 55 L C -0.269 176.243 176.870 -0.598 0.000 1.027 55 L CA -0.775 53.680 54.840 -0.642 0.000 0.828 55 L CB 2.174 43.705 42.059 -0.881 0.000 1.380 55 L HN 0.521 nan 8.230 nan 0.000 0.425 56 N N -0.443 118.109 118.700 -0.246 0.000 2.342 56 N HA 0.128 4.867 4.740 -0.001 0.000 0.293 56 N C 0.561 176.186 175.510 0.192 0.000 1.026 56 N CA -0.070 52.969 53.050 -0.019 0.000 0.857 56 N CB 2.093 40.568 38.487 -0.020 0.000 1.256 56 N HN 0.687 nan 8.380 nan 0.000 0.484 57 S N 2.002 117.874 115.700 0.286 0.000 2.469 57 S HA 0.045 4.514 4.470 -0.001 0.000 0.238 57 S C 1.215 175.846 174.600 0.052 0.000 0.998 57 S CA 0.746 59.044 58.200 0.164 0.000 0.957 57 S CB -0.656 62.505 63.200 -0.065 0.000 0.764 57 S HN 1.012 nan 8.310 nan 0.000 0.514 58 G N 1.280 110.103 108.800 0.039 0.000 2.641 58 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 58 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 58 G C 0.785 175.682 174.900 -0.004 0.000 1.315 58 G CA 0.845 45.953 45.100 0.014 0.000 0.907 58 G HN 1.303 nan 8.290 nan 0.000 0.572 59 S N -0.874 114.823 115.700 -0.006 0.000 2.428 59 S HA -0.020 4.449 4.470 -0.001 0.000 0.230 59 S C 2.535 177.124 174.600 -0.017 0.000 1.014 59 S CA 2.143 60.337 58.200 -0.011 0.000 0.957 59 S CB -0.386 62.810 63.200 -0.008 0.000 0.784 59 S HN 2.166 nan 8.310 nan 0.000 0.499 60 S N 0.906 116.594 115.700 -0.019 0.000 2.425 60 S HA 0.351 4.821 4.470 -0.001 0.000 0.225 60 S C 1.958 176.532 174.600 -0.044 0.000 1.024 60 S CA 0.801 58.986 58.200 -0.026 0.000 0.951 60 S CB -1.113 62.073 63.200 -0.023 0.000 0.796 60 S HN 1.477 nan 8.310 nan 0.000 0.498 61 G N 1.447 110.212 108.800 -0.060 0.000 2.189 61 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.267 61 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.267 61 G C 0.030 174.853 174.900 -0.129 0.000 0.975 61 G CA 0.627 45.659 45.100 -0.113 0.000 0.644 61 G HN 0.762 nan 8.290 nan 0.000 0.537 62 K N 0.677 121.029 120.400 -0.080 0.000 2.285 62 K HA 0.521 4.841 4.320 -0.001 0.000 0.286 62 K C -0.275 176.284 176.600 -0.067 0.000 1.072 62 K CA -0.433 55.813 56.287 -0.068 0.000 0.913 62 K CB 0.747 33.220 32.500 -0.044 0.000 1.067 62 K HN 0.042 nan 8.250 nan 0.000 0.479 63 V N 4.715 124.582 119.914 -0.080 0.000 2.495 63 V HA 0.300 4.419 4.120 -0.001 0.000 0.298 63 V C -0.601 175.509 176.094 0.027 0.000 1.031 63 V CA -0.797 61.474 62.300 -0.048 0.000 0.871 63 V CB 1.506 33.194 31.823 -0.225 0.000 0.988 63 V HN 0.803 nan 8.190 nan 0.000 0.432 64 Q N 3.112 122.933 119.800 0.036 0.000 2.323 64 Q HA 0.691 5.030 4.340 -0.001 0.000 0.271 64 Q C -1.902 174.138 176.000 0.067 0.000 1.048 64 Q CA -0.487 55.324 55.803 0.013 0.000 0.792 64 Q CB 2.462 31.184 28.738 -0.028 0.000 1.280 64 Q HN 0.578 nan 8.270 nan 0.000 0.441 65 V N 4.096 124.066 119.914 0.094 0.000 2.427 65 V HA 0.392 4.511 4.120 -0.001 0.000 0.286 65 V C -0.543 175.593 176.094 0.070 0.000 1.034 65 V CA -0.450 61.923 62.300 0.121 0.000 0.893 65 V CB 1.543 33.497 31.823 0.219 0.000 0.982 65 V HN 0.813 nan 8.190 nan 0.000 0.452 66 Q N 3.198 123.030 119.800 0.054 0.000 2.377 66 Q HA 0.828 5.167 4.340 -0.001 0.000 0.271 66 Q C -1.546 174.485 176.000 0.051 0.000 1.077 66 Q CA -0.847 54.980 55.803 0.040 0.000 0.820 66 Q CB 3.061 31.810 28.738 0.017 0.000 1.347 66 Q HN 0.511 nan 8.270 nan 0.000 0.444 67 V N 1.145 121.091 119.914 0.052 0.000 2.709 67 V HA 0.700 4.820 4.120 -0.001 0.000 0.308 67 V C -0.736 175.380 176.094 0.036 0.000 1.062 67 V CA -0.604 61.729 62.300 0.055 0.000 0.901 67 V CB 1.919 33.786 31.823 0.074 0.000 1.003 67 V HN 0.948 nan 8.190 nan 0.000 0.425 68 S N 2.879 118.598 115.700 0.031 0.000 2.588 68 S HA 0.898 5.367 4.470 -0.001 0.000 0.275 68 S C -1.348 173.264 174.600 0.020 0.000 1.130 68 S CA -0.785 57.427 58.200 0.020 0.000 0.855 68 S CB 2.200 65.409 63.200 0.014 0.000 1.116 68 S HN 0.523 nan 8.310 nan 0.000 0.472 69 V N 2.630 122.551 119.914 0.012 0.000 2.525 69 V HA 0.534 4.654 4.120 -0.001 0.000 0.299 69 V C -0.189 175.909 176.094 0.008 0.000 1.034 69 V CA -0.806 61.500 62.300 0.011 0.000 0.863 69 V CB 1.059 32.886 31.823 0.006 0.000 0.999 69 V HN 1.055 nan 8.190 nan 0.000 0.423 70 N N 3.656 122.362 118.700 0.009 0.000 2.714 70 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 70 N C 1.243 176.756 175.510 0.005 0.000 1.117 70 N CA 1.702 54.756 53.050 0.007 0.000 0.719 70 N CB -0.932 37.558 38.487 0.004 0.000 1.081 70 N HN 1.605 nan 8.380 nan 0.000 0.557 71 G N -1.004 107.800 108.800 0.006 0.000 2.184 71 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.264 71 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.264 71 G C 0.024 174.926 174.900 0.004 0.000 0.975 71 G CA 0.624 45.727 45.100 0.005 0.000 0.642 71 G HN 0.425 nan 8.290 nan 0.000 0.536 72 R N 0.721 121.224 120.500 0.004 0.000 2.221 72 R HA 0.408 4.748 4.340 -0.001 0.000 0.327 72 R C -2.751 173.552 176.300 0.005 0.000 1.033 72 R CA -2.062 54.040 56.100 0.003 0.000 0.887 72 R CB 0.726 31.026 30.300 0.001 0.000 1.057 72 R HN 0.137 nan 8.270 nan 0.000 0.455 73 P HA 0.069 nan 4.420 nan 0.000 0.271 73 P C -0.395 176.911 177.300 0.010 0.000 1.220 73 P CA 0.180 63.286 63.100 0.011 0.000 0.768 73 P CB 0.688 32.395 31.700 0.011 0.000 0.848 74 S N 1.575 117.283 115.700 0.013 0.000 2.601 74 S HA 0.143 4.613 4.470 -0.001 0.000 0.271 74 S C 0.016 174.632 174.600 0.028 0.000 1.305 74 S CA -0.306 57.895 58.200 0.003 0.000 1.022 74 S CB 0.200 63.400 63.200 0.001 0.000 0.940 74 S HN 0.458 nan 8.310 nan 0.000 0.525 75 D N 1.302 121.718 120.400 0.028 0.000 2.348 75 D HA 0.314 4.954 4.640 -0.001 0.000 0.253 75 D C -0.722 175.704 176.300 0.211 0.000 1.161 75 D CA 0.008 54.078 54.000 0.116 0.000 0.876 75 D CB 0.295 41.197 40.800 0.170 0.000 1.160 75 D HN 0.272 nan 8.370 nan 0.000 0.459 76 L N 3.403 124.739 121.223 0.189 0.000 2.331 76 L HA 0.619 4.959 4.340 -0.001 0.000 0.275 76 L C -0.213 176.758 176.870 0.168 0.000 1.022 76 L CA -1.265 53.690 54.840 0.192 0.000 0.812 76 L CB 1.609 43.733 42.059 0.108 0.000 1.257 76 L HN 0.248 nan 8.230 nan 0.000 0.435 77 V N -0.721 119.289 119.914 0.159 0.000 2.823 77 V HA 0.962 5.082 4.120 -0.001 0.000 0.312 77 V C -0.351 175.806 176.094 0.104 0.000 1.072 77 V CA -0.475 61.857 62.300 0.052 0.000 0.937 77 V CB 1.693 33.471 31.823 -0.074 0.000 1.013 77 V HN 0.916 nan 8.190 nan 0.000 0.430 78 S N 1.217 116.973 115.700 0.093 0.000 2.588 78 S HA 1.008 5.478 4.470 -0.001 0.000 0.269 78 S C -0.636 174.077 174.600 0.188 0.000 1.157 78 S CA -0.212 58.105 58.200 0.195 0.000 0.824 78 S CB 1.492 64.833 63.200 0.234 0.000 1.126 78 S HN 2.626 nan 8.310 nan 0.000 0.464 79 A N 0.588 123.574 122.820 0.278 0.000 2.586 79 A HA 0.807 5.126 4.320 -0.001 0.000 0.290 79 A C -1.656 176.089 177.584 0.269 0.000 1.086 79 A CA -0.700 51.480 52.037 0.237 0.000 0.665 79 A CB 1.589 20.659 19.000 0.115 0.000 1.279 79 A HN 0.986 nan 8.150 nan 0.000 0.423 80 Q N 0.371 120.300 119.800 0.215 0.000 2.337 80 Q HA 0.673 5.013 4.340 -0.001 0.000 0.266 80 Q C -1.826 174.217 176.000 0.073 0.000 1.023 80 Q CA -0.645 55.234 55.803 0.125 0.000 0.829 80 Q CB 2.111 30.960 28.738 0.186 0.000 1.306 80 Q HN 1.192 nan 8.270 nan 0.000 0.449 81 V N 5.516 125.459 119.914 0.047 0.000 2.735 81 V HA 0.650 4.769 4.120 -0.001 0.000 0.310 81 V C -1.343 174.774 176.094 0.039 0.000 1.061 81 V CA -0.620 61.707 62.300 0.044 0.000 0.913 81 V CB 1.818 33.655 31.823 0.022 0.000 1.005 81 V HN 0.825 nan 8.190 nan 0.000 0.428 82 I N 6.873 127.449 120.570 0.010 0.000 2.466 82 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 82 I C -0.787 175.331 176.117 0.002 0.000 1.026 82 I CA -0.521 60.757 61.300 -0.037 0.000 1.078 82 I CB 1.875 39.837 38.000 -0.065 0.000 1.249 82 I HN 0.381 nan 8.210 nan 0.000 0.429 83 L N 4.691 125.924 121.223 0.017 0.000 2.325 83 L HA 0.375 4.714 4.340 -0.001 0.000 0.278 83 L C 1.122 177.988 176.870 -0.007 0.000 1.023 83 L CA -0.525 54.331 54.840 0.028 0.000 0.811 83 L CB 1.635 43.747 42.059 0.090 0.000 1.249 83 L HN 0.749 nan 8.230 nan 0.000 0.431 84 T N 2.034 116.586 114.554 -0.003 0.000 3.935 84 T HA -0.270 4.080 4.350 -0.001 0.000 0.346 84 T C 0.965 175.655 174.700 -0.017 0.000 0.758 84 T CA 1.283 63.378 62.100 -0.009 0.000 1.874 84 T CB -1.180 67.685 68.868 -0.006 0.000 1.875 84 T HN 0.898 nan 8.240 nan 0.000 0.802 85 N N -0.524 118.164 118.700 -0.021 0.000 2.708 85 N HA -0.208 4.532 4.740 -0.001 0.000 0.251 85 N C 0.299 175.787 175.510 -0.036 0.000 1.123 85 N CA 2.328 55.365 53.050 -0.022 0.000 0.739 85 N CB -0.795 37.687 38.487 -0.008 0.000 1.113 85 N HN 0.952 nan 8.380 nan 0.000 0.561 86 E N -1.563 118.598 120.200 -0.065 0.000 2.614 86 E HA 0.260 4.610 4.350 -0.001 0.000 0.201 86 E C -0.697 175.801 176.600 -0.170 0.000 0.889 86 E CA -0.204 56.146 56.400 -0.082 0.000 1.564 86 E CB 0.147 29.816 29.700 -0.052 0.000 1.623 86 E HN 0.215 nan 8.360 nan 0.000 0.898 87 L N 2.197 123.298 121.223 -0.202 0.000 2.287 87 L HA 0.583 4.923 4.340 -0.001 0.000 0.287 87 L C -1.598 174.963 176.870 -0.515 0.000 1.022 87 L CA -0.355 54.277 54.840 -0.346 0.000 0.814 87 L CB 1.290 43.211 42.059 -0.230 0.000 1.217 87 L HN 0.017 nan 8.230 nan 0.000 0.420 88 N N 4.732 122.891 118.700 -0.901 0.000 2.372 88 N HA 0.634 5.374 4.740 -0.001 0.000 0.291 88 N C -1.613 173.223 175.510 -1.123 0.000 1.024 88 N CA -0.090 52.283 53.050 -1.129 0.000 0.873 88 N CB 1.249 38.391 38.487 -2.241 0.000 1.206 88 N HN 0.340 nan 8.380 nan 0.000 0.486 89 F N 0.805 120.453 119.950 -0.502 0.000 2.507 89 F HA 0.697 5.224 4.527 0.000 0.000 0.325 89 F C -0.001 175.631 175.800 -0.279 0.000 1.116 89 F CA -1.083 56.739 58.000 -0.297 0.000 0.930 89 F CB 1.768 40.671 39.000 -0.162 0.000 1.146 89 F HN 0.369 nan 8.300 nan 0.000 0.447 90 A N 5.030 127.788 122.820 -0.104 0.000 2.304 90 A HA 0.871 5.191 4.320 -0.001 0.000 0.314 90 A C -1.211 176.223 177.584 -0.249 0.000 1.187 90 A CA -0.541 51.210 52.037 -0.477 0.000 0.810 90 A CB 0.625 18.901 19.000 -1.206 0.000 1.183 90 A HN 0.799 nan 8.150 nan 0.000 0.487 91 L N 2.682 123.882 121.223 -0.040 0.000 2.365 91 L HA 0.746 5.085 4.340 -0.001 0.000 0.273 91 L C -0.891 176.132 176.870 0.256 0.000 1.000 91 L CA -0.958 53.957 54.840 0.125 0.000 0.819 91 L CB 2.188 44.302 42.059 0.092 0.000 1.284 91 L HN 0.408 nan 8.230 nan 0.000 0.418 92 V N 1.174 121.237 119.914 0.248 0.000 2.686 92 V HA 0.757 4.876 4.120 -0.001 0.000 0.306 92 V C 0.170 176.391 176.094 0.212 0.000 1.065 92 V CA -0.496 61.962 62.300 0.264 0.000 0.894 92 V CB 1.879 33.883 31.823 0.301 0.000 1.004 92 V HN 0.873 nan 8.190 nan 0.000 0.424 93 G N 2.170 111.092 108.800 0.204 0.000 2.511 93 G HA2 0.832 4.791 3.960 -0.001 0.000 0.318 93 G HA3 0.832 4.791 3.960 -0.001 0.000 0.318 93 G C -0.626 174.428 174.900 0.256 0.000 1.210 93 G CA -0.335 44.897 45.100 0.220 0.000 0.969 93 G HN 1.046 nan 8.290 nan 0.000 0.484 94 S N -0.829 114.994 115.700 0.206 0.000 2.541 94 S HA 0.661 5.131 4.470 -0.001 0.000 0.271 94 S C -1.449 173.078 174.600 -0.121 0.000 1.133 94 S CA -0.875 57.393 58.200 0.115 0.000 0.876 94 S CB 2.532 65.784 63.200 0.087 0.000 1.105 94 S HN 0.666 nan 8.310 nan 0.000 0.470 95 E N 0.821 120.815 120.200 -0.343 0.000 2.191 95 E HA 0.472 4.822 4.350 -0.001 0.000 0.263 95 E C -0.731 175.715 176.600 -0.257 0.000 0.881 95 E CA -0.565 55.504 56.400 -0.551 0.000 0.757 95 E CB 1.417 30.335 29.700 -1.303 0.000 1.147 95 E HN 0.706 nan 8.360 nan 0.000 0.414 96 D N 2.455 122.755 120.400 -0.167 0.000 2.433 96 D HA 0.264 4.904 4.640 -0.001 0.000 0.211 96 D C 0.649 176.905 176.300 -0.073 0.000 1.114 96 D CA 0.127 54.075 54.000 -0.087 0.000 0.837 96 D CB 0.535 41.306 40.800 -0.047 0.000 0.984 96 D HN 0.403 nan 8.370 nan 0.000 0.505 97 G N -0.424 108.316 108.800 -0.099 0.000 3.039 97 G HA2 0.379 4.338 3.960 -0.001 0.000 0.202 97 G HA3 0.379 4.338 3.960 -0.001 0.000 0.202 97 G C 0.370 175.233 174.900 -0.063 0.000 1.151 97 G CA 0.086 45.147 45.100 -0.065 0.000 0.836 97 G HN 0.119 nan 8.290 nan 0.000 0.598 98 T N -2.071 112.457 114.554 -0.043 0.000 2.975 98 T HA 0.142 4.492 4.350 -0.001 0.000 0.257 98 T C 1.042 175.735 174.700 -0.012 0.000 1.003 98 T CA 1.218 63.305 62.100 -0.022 0.000 0.932 98 T CB 0.401 69.264 68.868 -0.009 0.000 1.087 98 T HN 0.395 nan 8.240 nan 0.000 0.512 99 D N 1.327 121.714 120.400 -0.022 0.000 2.350 99 D HA 0.020 4.660 4.640 -0.001 0.000 0.213 99 D C 0.294 176.608 176.300 0.023 0.000 1.031 99 D CA -0.160 53.840 54.000 0.000 0.000 0.861 99 D CB -0.750 40.048 40.800 -0.003 0.000 0.926 99 D HN 0.213 nan 8.370 nan 0.000 0.520 100 N N 1.619 120.322 118.700 0.006 0.000 2.727 100 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 100 N C -0.002 175.630 175.510 0.203 0.000 1.048 100 N CA 1.216 54.339 53.050 0.121 0.000 0.714 100 N CB -1.374 37.253 38.487 0.233 0.000 0.959 100 N HN 0.618 nan 8.380 nan 0.000 0.544 101 D N -1.522 118.924 120.400 0.077 0.000 2.348 101 D HA -0.098 4.541 4.640 -0.001 0.000 0.211 101 D C 0.672 177.082 176.300 0.182 0.000 0.998 101 D CA 0.083 54.148 54.000 0.110 0.000 0.873 101 D CB -0.395 40.432 40.800 0.044 0.000 0.925 101 D HN 0.506 nan 8.370 nan 0.000 0.524 102 Y N 0.500 120.812 120.300 0.020 0.000 3.978 102 Y HA -0.302 4.248 4.550 -0.001 0.000 0.219 102 Y C 0.707 176.628 175.900 0.036 0.000 1.153 102 Y CA 0.880 58.997 58.100 0.029 0.000 1.718 102 Y CB -2.312 36.164 38.460 0.027 0.000 1.541 102 Y HN 0.356 nan 8.280 nan 0.000 0.640 103 N N -1.933 116.813 118.700 0.077 0.000 2.177 103 N HA 0.041 4.780 4.740 -0.001 0.000 0.218 103 N C 0.676 176.221 175.510 0.057 0.000 1.182 103 N CA 0.569 53.662 53.050 0.072 0.000 0.882 103 N CB 0.151 38.666 38.487 0.046 0.000 1.052 103 N HN 0.234 nan 8.380 nan 0.000 0.519 104 D N 1.122 121.537 120.400 0.024 0.000 2.117 104 D HA -0.018 4.621 4.640 -0.001 0.000 0.197 104 D C 0.250 176.586 176.300 0.060 0.000 0.987 104 D CA 1.236 55.248 54.000 0.020 0.000 0.829 104 D CB 0.115 40.900 40.800 -0.024 0.000 0.961 104 D HN 0.486 nan 8.370 nan 0.000 0.460 105 A N 0.402 123.272 122.820 0.083 0.000 2.356 105 A HA 0.550 4.869 4.320 -0.001 0.000 0.310 105 A C -0.794 176.890 177.584 0.167 0.000 1.075 105 A CA -0.546 51.569 52.037 0.130 0.000 0.746 105 A CB 2.059 21.133 19.000 0.125 0.000 1.221 105 A HN -0.075 nan 8.150 nan 0.000 0.443 106 V N 2.785 122.837 119.914 0.230 0.000 2.448 106 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 106 V C -0.471 175.833 176.094 0.350 0.000 1.025 106 V CA -0.449 62.009 62.300 0.264 0.000 0.859 106 V CB 1.597 33.552 31.823 0.220 0.000 0.988 106 V HN 0.682 nan 8.190 nan 0.000 0.431 107 V N 5.382 125.472 119.914 0.294 0.000 2.540 107 V HA 0.566 4.686 4.120 -0.001 0.000 0.302 107 V C -0.482 175.779 176.094 0.280 0.000 1.035 107 V CA -0.617 61.855 62.300 0.288 0.000 0.873 107 V CB 2.192 34.177 31.823 0.269 0.000 0.992 107 V HN 0.577 nan 8.190 nan 0.000 0.428 108 V N 6.168 126.254 119.914 0.286 0.000 2.444 108 V HA 0.543 4.662 4.120 -0.001 0.000 0.294 108 V C -0.408 175.829 176.094 0.238 0.000 1.022 108 V CA -0.369 62.092 62.300 0.268 0.000 0.850 108 V CB 1.842 33.874 31.823 0.348 0.000 0.992 108 V HN 0.700 nan 8.190 nan 0.000 0.426 109 I N 6.355 127.041 120.570 0.193 0.000 2.404 109 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 109 I C -0.447 175.797 176.117 0.212 0.000 0.992 109 I CA -0.327 61.112 61.300 0.232 0.000 1.149 109 I CB 1.743 39.812 38.000 0.115 0.000 1.315 109 I HN 0.763 nan 8.210 nan 0.000 0.446 110 N N 6.559 125.410 118.700 0.251 0.000 2.225 110 N HA 0.527 5.266 4.740 -0.001 0.000 0.298 110 N C -1.698 173.965 175.510 0.254 0.000 1.076 110 N CA -0.702 52.370 53.050 0.036 0.000 0.792 110 N CB 2.358 40.751 38.487 -0.156 0.000 1.498 110 N HN 0.730 nan 8.380 nan 0.000 0.474 111 W N 0.066 121.273 121.300 -0.154 0.000 3.074 111 W HA 0.676 5.336 4.660 -0.001 0.000 0.332 111 W C -3.135 173.306 176.519 -0.131 0.000 1.253 111 W CA -1.598 55.702 57.345 -0.075 0.000 1.180 111 W CB 0.527 29.992 29.460 0.008 0.000 1.445 111 W HN 0.289 nan 8.180 nan 0.000 0.573 112 P HA 0.318 nan 4.420 nan 0.000 0.276 112 P C -0.596 176.765 177.300 0.102 0.000 1.261 112 P CA -0.085 63.144 63.100 0.215 0.000 0.800 112 P CB 1.739 33.530 31.700 0.151 0.000 1.066 113 L N -0.460 120.830 121.223 0.111 0.000 2.397 113 L HA 0.733 5.072 4.340 -0.001 0.000 0.266 113 L C 1.119 178.011 176.870 0.037 0.000 1.040 113 L CA -0.335 54.541 54.840 0.059 0.000 0.800 113 L CB 0.506 42.600 42.059 0.058 0.000 1.324 113 L HN 0.761 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 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