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 2jdm_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV 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 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.784 117.317 114.554 -0.034 0.000 2.923 2 T HA 0.342 4.715 4.350 0.037 0.000 0.304 2 T C -0.103 174.553 174.700 -0.074 0.000 1.044 2 T CA 0.606 62.674 62.100 -0.052 0.000 1.141 2 T CB -0.054 68.775 68.868 -0.064 0.000 1.023 2 T HN 0.514 nan 8.240 nan 0.000 0.533 3 Q N 0.648 120.399 119.800 -0.082 0.000 2.451 3 Q HA 0.532 4.895 4.340 0.037 0.000 0.281 3 Q C 0.902 176.803 176.000 -0.166 0.000 1.099 3 Q CA -0.416 55.325 55.803 -0.103 0.000 0.806 3 Q CB 2.066 30.788 28.738 -0.026 0.000 1.419 3 Q HN 0.988 nan 8.270 nan 0.000 0.427 4 G N 0.086 108.719 108.800 -0.279 0.000 2.143 4 G HA2 -0.222 3.760 3.960 0.037 0.000 0.248 4 G HA3 -0.222 3.760 3.960 0.037 0.000 0.248 4 G C -0.286 174.286 174.900 -0.548 0.000 0.991 4 G CA 0.355 45.276 45.100 -0.299 0.000 0.689 4 G HN 0.302 nan 8.290 nan 0.000 0.522 5 V N 0.300 119.727 119.914 -0.811 0.000 2.487 5 V HA 0.822 4.964 4.120 0.037 0.000 0.298 5 V C -0.374 175.216 176.094 -0.841 0.000 1.028 5 V CA -0.772 61.170 62.300 -0.597 0.000 0.860 5 V CB 1.323 32.976 31.823 -0.284 0.000 0.991 5 V HN 0.251 nan 8.190 nan 0.000 0.427 6 F N 1.034 120.963 119.950 -0.035 0.000 2.576 6 F HA 0.617 5.163 4.527 0.031 0.000 0.313 6 F C 0.395 176.131 175.800 -0.107 0.000 1.078 6 F CA -0.759 57.215 58.000 -0.043 0.000 0.921 6 F CB 2.260 41.238 39.000 -0.036 0.000 1.232 6 F HN 0.260 nan 8.300 nan 0.000 0.459 7 T N 4.077 118.691 114.554 0.099 0.000 2.770 7 T HA 0.587 4.959 4.350 0.037 0.000 0.297 7 T C -0.333 174.301 174.700 -0.109 0.000 0.997 7 T CA -0.390 61.697 62.100 -0.022 0.000 0.949 7 T CB 0.531 69.397 68.868 -0.003 0.000 0.941 7 T HN 0.161 nan 8.240 nan 0.000 0.457 8 L N 5.181 126.215 121.223 -0.316 0.000 2.431 8 L HA 0.533 4.895 4.340 0.037 0.000 0.260 8 L C -1.780 174.890 176.870 -0.333 0.000 1.098 8 L CA -2.226 52.256 54.840 -0.597 0.000 0.800 8 L CB 0.039 41.494 42.059 -1.006 0.000 1.210 8 L HN 0.379 nan 8.230 nan 0.000 0.465 9 P HA 0.108 nan 4.420 nan 0.000 0.268 9 P C -1.079 176.136 177.300 -0.141 0.000 1.205 9 P CA -0.408 62.612 63.100 -0.134 0.000 0.771 9 P CB 0.467 32.134 31.700 -0.054 0.000 0.858 10 A N 3.138 125.914 122.820 -0.074 0.000 2.445 10 A HA 0.111 4.453 4.320 0.037 0.000 0.242 10 A C 0.843 178.406 177.584 -0.035 0.000 1.075 10 A CA -0.175 51.830 52.037 -0.054 0.000 0.777 10 A CB -0.724 18.258 19.000 -0.031 0.000 1.013 10 A HN 0.718 nan 8.150 nan 0.000 0.493 11 N N 0.050 118.738 118.700 -0.021 0.000 2.740 11 N HA -0.131 4.632 4.740 0.037 0.000 0.248 11 N C -0.521 174.992 175.510 0.005 0.000 1.062 11 N CA 1.656 54.705 53.050 -0.002 0.000 0.704 11 N CB -1.511 36.975 38.487 -0.001 0.000 0.968 11 N HN 0.710 nan 8.380 nan 0.000 0.547 12 T N 0.493 115.051 114.554 0.007 0.000 2.841 12 T HA 0.366 4.738 4.350 0.037 0.000 0.283 12 T C 0.611 175.363 174.700 0.085 0.000 1.000 12 T CA -0.709 61.404 62.100 0.022 0.000 0.977 12 T CB 2.049 70.895 68.868 -0.036 0.000 0.979 12 T HN 0.037 nan 8.240 nan 0.000 0.446 13 R N 1.944 122.489 120.500 0.075 0.000 2.543 13 R HA 0.526 4.888 4.340 0.037 0.000 0.277 13 R C -0.601 175.804 176.300 0.175 0.000 1.074 13 R CA -0.158 55.976 56.100 0.058 0.000 1.076 13 R CB 0.320 30.625 30.300 0.009 0.000 0.993 13 R HN 0.641 nan 8.270 nan 0.000 0.459 14 F N -1.804 118.146 119.950 0.001 0.000 2.626 14 F HA 0.653 5.201 4.527 0.036 0.000 0.311 14 F C -0.209 175.625 175.800 0.058 0.000 1.088 14 F CA -1.376 56.656 58.000 0.052 0.000 0.949 14 F CB 1.058 40.061 39.000 0.005 0.000 1.322 14 F HN 0.480 nan 8.300 nan 0.000 0.461 15 G N 0.771 109.690 108.800 0.198 0.000 2.400 15 G HA2 0.557 4.539 3.960 0.037 0.000 0.301 15 G HA3 0.557 4.539 3.960 0.037 0.000 0.301 15 G C -1.814 173.229 174.900 0.238 0.000 1.154 15 G CA -0.956 44.199 45.100 0.092 0.000 0.852 15 G HN 1.016 nan 8.290 nan 0.000 0.511 16 V N 1.261 121.268 119.914 0.155 0.000 2.686 16 V HA 0.818 4.960 4.120 0.037 0.000 0.306 16 V C -0.649 175.501 176.094 0.093 0.000 1.065 16 V CA -0.371 62.074 62.300 0.242 0.000 0.894 16 V CB 2.305 34.357 31.823 0.381 0.000 1.004 16 V HN 0.853 nan 8.190 nan 0.000 0.424 17 T N 5.851 120.419 114.554 0.023 0.000 2.921 17 T HA 0.797 5.169 4.350 0.037 0.000 0.297 17 T C -0.627 173.887 174.700 -0.309 0.000 1.013 17 T CA -0.032 61.914 62.100 -0.257 0.000 0.990 17 T CB 1.575 70.302 68.868 -0.235 0.000 1.023 17 T HN 1.151 nan 8.240 nan 0.000 0.447 18 A N 2.926 125.435 122.820 -0.518 0.000 2.342 18 A HA 0.927 5.269 4.320 0.037 0.000 0.323 18 A C -1.295 175.973 177.584 -0.526 0.000 1.125 18 A CA -0.644 51.215 52.037 -0.297 0.000 0.785 18 A CB 0.695 19.695 19.000 -0.000 0.000 1.221 18 A HN 0.699 nan 8.150 nan 0.000 0.463 19 F N 0.764 120.726 119.950 0.019 0.000 2.546 19 F HA 0.711 5.267 4.527 0.048 0.000 0.320 19 F C 0.581 176.399 175.800 0.029 0.000 1.076 19 F CA -0.432 57.575 58.000 0.012 0.000 0.928 19 F CB 2.454 41.464 39.000 0.016 0.000 1.189 19 F HN 0.710 nan 8.300 nan 0.000 0.465 20 A N 1.981 124.925 122.820 0.208 0.000 2.350 20 A HA 0.749 5.091 4.320 0.037 0.000 0.324 20 A C -0.827 176.821 177.584 0.106 0.000 1.118 20 A CA -0.648 51.467 52.037 0.129 0.000 0.783 20 A CB 0.873 19.923 19.000 0.084 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 0.626 119.372 118.700 0.077 0.000 2.732 21 N HA 0.503 5.265 4.740 0.037 0.000 0.235 21 N C -1.084 174.445 175.510 0.032 0.000 1.466 21 N CA 0.287 53.367 53.050 0.050 0.000 0.751 21 N CB 1.522 40.035 38.487 0.043 0.000 1.317 21 N HN 1.020 nan 8.380 nan 0.000 0.525 22 A N -0.258 122.579 122.820 0.028 0.000 2.586 22 A HA 0.495 4.837 4.320 0.037 0.000 0.291 22 A C 0.758 178.351 177.584 0.015 0.000 1.062 22 A CA -0.306 51.740 52.037 0.015 0.000 0.666 22 A CB 0.355 19.361 19.000 0.011 0.000 1.281 22 A HN 0.161 nan 8.150 nan 0.000 0.421 23 S N -0.099 115.606 115.700 0.008 0.000 2.428 23 S HA 0.263 4.755 4.470 0.037 0.000 0.230 23 S C 1.044 175.650 174.600 0.010 0.000 1.014 23 S CA 1.034 59.239 58.200 0.009 0.000 0.957 23 S CB -0.385 62.818 63.200 0.005 0.000 0.784 23 S HN 1.883 nan 8.310 nan 0.000 0.499 24 G N 0.681 109.487 108.800 0.010 0.000 2.412 24 G HA2 0.492 4.475 3.960 0.037 0.000 0.318 24 G HA3 0.492 4.475 3.960 0.037 0.000 0.318 24 G C -0.696 174.215 174.900 0.018 0.000 1.146 24 G CA -0.629 44.478 45.100 0.011 0.000 0.882 24 G HN 0.180 nan 8.290 nan 0.000 0.501 25 T N 2.513 117.078 114.554 0.019 0.000 2.829 25 T HA 0.124 4.496 4.350 0.037 0.000 0.293 25 T C 0.216 174.934 174.700 0.031 0.000 0.970 25 T CA 0.207 62.323 62.100 0.026 0.000 1.168 25 T CB 0.518 69.400 68.868 0.023 0.000 0.911 25 T HN 0.349 nan 8.240 nan 0.000 0.535 26 Q N 2.682 122.507 119.800 0.042 0.000 2.243 26 Q HA 0.339 4.701 4.340 0.037 0.000 0.252 26 Q C -0.166 175.870 176.000 0.060 0.000 0.909 26 Q CA -0.142 55.692 55.803 0.052 0.000 0.922 26 Q CB 1.378 30.157 28.738 0.067 0.000 1.215 26 Q HN 0.541 nan 8.270 nan 0.000 0.427 27 T N 1.717 116.304 114.554 0.053 0.000 2.791 27 T HA 0.433 4.805 4.350 0.037 0.000 0.288 27 T C -0.213 174.521 174.700 0.057 0.000 0.999 27 T CA -0.467 61.664 62.100 0.051 0.000 0.952 27 T CB 1.054 69.938 68.868 0.026 0.000 0.938 27 T HN 0.210 nan 8.240 nan 0.000 0.444 28 V N 4.928 124.889 119.914 0.078 0.000 2.398 28 V HA 0.472 4.614 4.120 0.037 0.000 0.286 28 V C -0.283 175.791 176.094 -0.033 0.000 1.026 28 V CA -0.948 61.402 62.300 0.082 0.000 0.868 28 V CB 1.455 33.408 31.823 0.217 0.000 0.982 28 V HN 0.757 nan 8.190 nan 0.000 0.443 29 N N 3.238 121.921 118.700 -0.029 0.000 2.342 29 N HA 0.559 5.321 4.740 0.037 0.000 0.293 29 N C -0.999 174.487 175.510 -0.040 0.000 1.026 29 N CA -0.334 52.667 53.050 -0.081 0.000 0.857 29 N CB 2.433 40.891 38.487 -0.049 0.000 1.256 29 N HN 0.359 nan 8.380 nan 0.000 0.484 30 V N 3.169 123.035 119.914 -0.080 0.000 2.357 30 V HA 0.436 4.578 4.120 0.037 0.000 0.284 30 V C -0.343 175.762 176.094 0.019 0.000 1.018 30 V CA -0.732 61.578 62.300 0.017 0.000 0.841 30 V CB 1.070 32.923 31.823 0.051 0.000 0.991 30 V HN 0.393 nan 8.190 nan 0.000 0.437 31 L N 5.844 127.095 121.223 0.046 0.000 2.307 31 L HA 0.647 5.009 4.340 0.037 0.000 0.284 31 L C -0.202 176.703 176.870 0.059 0.000 1.023 31 L CA -0.308 54.551 54.840 0.033 0.000 0.810 31 L CB 1.827 43.894 42.059 0.013 0.000 1.231 31 L HN 0.353 nan 8.230 nan 0.000 0.423 32 V N 3.036 122.984 119.914 0.057 0.000 2.409 32 V HA 0.354 4.496 4.120 0.037 0.000 0.291 32 V C 0.372 176.481 176.094 0.026 0.000 1.020 32 V CA -0.666 61.673 62.300 0.065 0.000 0.848 32 V CB 1.302 33.194 31.823 0.116 0.000 0.990 32 V HN 0.884 nan 8.190 nan 0.000 0.430 33 N N 4.977 123.682 118.700 0.008 0.000 2.727 33 N HA -0.234 4.528 4.740 0.037 0.000 0.249 33 N C 0.606 176.114 175.510 -0.003 0.000 1.048 33 N CA 1.131 54.179 53.050 -0.003 0.000 0.714 33 N CB -1.012 37.474 38.487 -0.001 0.000 0.959 33 N HN 0.904 nan 8.380 nan 0.000 0.544 34 N N -2.351 116.347 118.700 -0.004 0.000 2.878 34 N HA -0.191 4.571 4.740 0.037 0.000 0.247 34 N C -1.371 174.136 175.510 -0.005 0.000 1.021 34 N CA 1.421 54.468 53.050 -0.006 0.000 0.873 34 N CB -0.739 37.742 38.487 -0.010 0.000 1.128 34 N HN 0.625 nan 8.380 nan 0.000 0.571 35 E N 0.660 120.859 120.200 -0.002 0.000 2.224 35 E HA 0.297 4.669 4.350 0.037 0.000 0.265 35 E C -0.223 176.373 176.600 -0.007 0.000 0.878 35 E CA -0.340 56.057 56.400 -0.006 0.000 0.759 35 E CB 1.307 31.003 29.700 -0.006 0.000 1.164 35 E HN -0.032 nan 8.360 nan 0.000 0.414 36 T N 1.960 116.503 114.554 -0.018 0.000 2.871 36 T HA 0.185 4.557 4.350 0.037 0.000 0.296 36 T C 0.895 175.572 174.700 -0.038 0.000 0.998 36 T CA 0.497 62.577 62.100 -0.033 0.000 1.162 36 T CB 0.636 69.476 68.868 -0.047 0.000 0.947 36 T HN 0.575 nan 8.240 nan 0.000 0.536 37 A N 2.279 125.073 122.820 -0.045 0.000 2.226 37 A HA 0.739 5.081 4.320 0.037 0.000 0.207 37 A C 0.866 178.393 177.584 -0.095 0.000 1.293 37 A CA 0.361 52.370 52.037 -0.045 0.000 0.968 37 A CB 0.548 19.546 19.000 -0.003 0.000 1.044 37 A HN 0.994 nan 8.150 nan 0.000 0.493 38 A N -1.303 121.416 122.820 -0.167 0.000 2.574 38 A HA 0.689 5.031 4.320 0.037 0.000 0.297 38 A C -0.655 176.613 177.584 -0.526 0.000 1.062 38 A CA 0.115 51.946 52.037 -0.342 0.000 0.686 38 A CB 1.069 19.839 19.000 -0.382 0.000 1.285 38 A HN 0.448 nan 8.150 nan 0.000 0.403 39 T N 0.844 115.015 114.554 -0.639 0.000 2.952 39 T HA 0.730 5.102 4.350 0.037 0.000 0.305 39 T C -1.881 172.477 174.700 -0.570 0.000 1.064 39 T CA -0.252 61.508 62.100 -0.566 0.000 1.008 39 T CB 0.278 69.009 68.868 -0.227 0.000 1.078 39 T HN 0.597 nan 8.240 nan 0.000 0.459 40 F N 1.847 121.797 119.950 0.000 0.000 2.556 40 F HA 0.759 5.307 4.527 0.035 0.000 0.314 40 F C 0.274 176.074 175.800 -0.001 0.000 1.106 40 F CA -0.927 57.069 58.000 -0.008 0.000 0.911 40 F CB 2.443 41.431 39.000 -0.020 0.000 1.190 40 F HN 0.420 nan 8.300 nan 0.000 0.448 41 S N 0.539 116.346 115.700 0.178 0.000 2.541 41 S HA 0.945 5.438 4.470 0.037 0.000 0.280 41 S C -0.396 174.252 174.600 0.080 0.000 1.112 41 S CA -0.858 57.404 58.200 0.103 0.000 0.925 41 S CB 2.216 65.452 63.200 0.061 0.000 1.067 41 S HN 1.157 nan 8.310 nan 0.000 0.479 42 G N 1.191 110.028 108.800 0.063 0.000 2.387 42 G HA2 0.472 4.454 3.960 0.037 0.000 0.294 42 G HA3 0.472 4.454 3.960 0.037 0.000 0.294 42 G C -2.414 172.510 174.900 0.041 0.000 1.509 42 G CA -0.518 44.608 45.100 0.044 0.000 0.806 42 G HN 0.488 nan 8.290 nan 0.000 0.546 43 Q N 0.100 119.920 119.800 0.032 0.000 2.333 43 Q HA 0.742 5.104 4.340 0.037 0.000 0.267 43 Q C -1.143 174.875 176.000 0.031 0.000 1.012 43 Q CA -0.641 55.180 55.803 0.031 0.000 0.824 43 Q CB 1.883 30.636 28.738 0.024 0.000 1.290 43 Q HN 0.917 nan 8.270 nan 0.000 0.449 44 S N 1.258 116.979 115.700 0.036 0.000 2.543 44 S HA 0.414 4.906 4.470 0.037 0.000 0.274 44 S C -0.349 174.273 174.600 0.037 0.000 1.149 44 S CA -0.015 58.207 58.200 0.037 0.000 0.866 44 S CB 1.163 64.392 63.200 0.047 0.000 1.111 44 S HN 0.661 nan 8.310 nan 0.000 0.457 45 T N 0.538 115.110 114.554 0.030 0.000 3.129 45 T HA 0.370 4.742 4.350 0.037 0.000 0.267 45 T C 0.190 174.905 174.700 0.025 0.000 1.018 45 T CA -0.267 61.848 62.100 0.025 0.000 0.903 45 T CB -0.765 68.113 68.868 0.017 0.000 1.067 45 T HN 0.563 nan 8.240 nan 0.000 0.549 46 N N 1.665 120.384 118.700 0.033 0.000 2.365 46 N HA 0.260 5.022 4.740 0.037 0.000 0.257 46 N C -0.150 175.390 175.510 0.050 0.000 1.287 46 N CA -0.512 52.556 53.050 0.031 0.000 0.882 46 N CB 0.345 38.848 38.487 0.027 0.000 1.250 46 N HN 0.137 nan 8.380 nan 0.000 0.507 47 N N 0.936 119.679 118.700 0.071 0.000 2.747 47 N HA -0.197 4.565 4.740 0.037 0.000 0.249 47 N C -0.481 175.158 175.510 0.215 0.000 1.107 47 N CA 0.582 53.709 53.050 0.129 0.000 0.707 47 N CB -1.051 37.457 38.487 0.035 0.000 1.054 47 N HN 0.485 nan 8.380 nan 0.000 0.555 48 A N -0.544 122.358 122.820 0.137 0.000 2.531 48 A HA 0.312 4.654 4.320 0.037 0.000 0.236 48 A C 0.693 178.328 177.584 0.085 0.000 1.062 48 A CA 0.169 52.264 52.037 0.097 0.000 0.760 48 A CB 0.514 19.541 19.000 0.046 0.000 0.995 48 A HN 0.317 nan 8.150 nan 0.000 0.501 49 V N 5.253 125.160 119.914 -0.011 0.000 2.326 49 V HA 0.020 4.162 4.120 0.037 0.000 0.249 49 V C 1.461 177.412 176.094 -0.237 0.000 1.114 49 V CA 0.682 62.832 62.300 -0.250 0.000 1.028 49 V CB -0.450 31.212 31.823 -0.267 0.000 1.170 49 V HN 0.812 nan 8.190 nan 0.000 0.494 50 I N 1.599 122.033 120.570 -0.228 0.000 3.001 50 I HA 0.407 4.599 4.170 0.037 0.000 0.268 50 I C 0.870 176.825 176.117 -0.270 0.000 1.267 50 I CA 0.759 61.970 61.300 -0.147 0.000 1.472 50 I CB 0.006 37.992 38.000 -0.023 0.000 1.089 50 I HN 0.574 nan 8.210 nan 0.000 0.468 51 G N -0.115 108.298 108.800 -0.645 0.000 2.596 51 G HA2 0.442 4.424 3.960 0.037 0.000 0.296 51 G HA3 0.442 4.424 3.960 0.037 0.000 0.296 51 G C -1.437 172.684 174.900 -1.297 0.000 1.513 51 G CA -0.247 44.160 45.100 -1.155 0.000 0.851 51 G HN 0.016 nan 8.290 nan 0.000 0.548 52 T N 0.105 114.187 114.554 -0.787 0.000 2.912 52 T HA 0.763 5.135 4.350 0.037 0.000 0.299 52 T C -0.928 173.672 174.700 -0.168 0.000 1.052 52 T CA -0.328 61.500 62.100 -0.453 0.000 0.996 52 T CB 1.808 70.507 68.868 -0.282 0.000 1.070 52 T HN 0.627 nan 8.240 nan 0.000 0.465 53 Q N 1.870 121.661 119.800 -0.015 0.000 2.435 53 Q HA 0.547 4.909 4.340 0.037 0.000 0.282 53 Q C -1.614 174.354 176.000 -0.053 0.000 1.020 53 Q CA -0.895 54.931 55.803 0.039 0.000 0.820 53 Q CB 2.759 31.609 28.738 0.186 0.000 1.436 53 Q HN 0.513 nan 8.270 nan 0.000 0.395 54 V N 3.326 123.180 119.914 -0.100 0.000 2.407 54 V HA 0.480 4.622 4.120 0.037 0.000 0.278 54 V C -0.271 175.645 176.094 -0.296 0.000 1.037 54 V CA -0.229 61.953 62.300 -0.198 0.000 0.900 54 V CB 0.912 32.660 31.823 -0.124 0.000 0.983 54 V HN 0.557 nan 8.190 nan 0.000 0.459 55 L N 3.803 124.657 121.223 -0.615 0.000 2.279 55 L HA 0.641 5.003 4.340 0.037 0.000 0.262 55 L C -0.146 176.399 176.870 -0.541 0.000 1.019 55 L CA -0.771 53.692 54.840 -0.628 0.000 0.823 55 L CB 2.048 43.625 42.059 -0.803 0.000 1.358 55 L HN 0.515 nan 8.230 nan 0.000 0.432 56 N N -0.369 118.211 118.700 -0.201 0.000 2.372 56 N HA 0.115 4.877 4.740 0.037 0.000 0.291 56 N C 0.604 176.225 175.510 0.184 0.000 1.024 56 N CA -0.110 52.939 53.050 -0.002 0.000 0.873 56 N CB 2.022 40.502 38.487 -0.010 0.000 1.206 56 N HN 0.681 nan 8.380 nan 0.000 0.486 57 S N 1.950 117.814 115.700 0.272 0.000 2.469 57 S HA 0.052 4.544 4.470 0.037 0.000 0.238 57 S C 1.207 175.840 174.600 0.054 0.000 0.998 57 S CA 0.587 58.886 58.200 0.164 0.000 0.957 57 S CB -0.718 62.447 63.200 -0.057 0.000 0.764 57 S HN 1.014 nan 8.310 nan 0.000 0.514 58 G N 0.798 109.622 108.800 0.042 0.000 2.752 58 G HA2 -0.263 3.719 3.960 0.037 0.000 0.234 58 G HA3 -0.263 3.719 3.960 0.037 0.000 0.234 58 G C 0.637 175.534 174.900 -0.004 0.000 1.367 58 G CA -0.073 45.036 45.100 0.015 0.000 0.879 58 G HN 0.536 nan 8.290 nan 0.000 0.563 59 S N -0.093 115.604 115.700 -0.005 0.000 2.399 59 S HA -0.103 4.389 4.470 0.037 0.000 0.231 59 S C 2.697 177.286 174.600 -0.018 0.000 1.022 59 S CA 2.360 60.554 58.200 -0.011 0.000 0.983 59 S CB -0.311 62.885 63.200 -0.008 0.000 0.803 59 S HN 1.748 nan 8.310 nan 0.000 0.480 60 S N 0.222 115.910 115.700 -0.021 0.000 2.458 60 S HA 0.328 4.820 4.470 0.037 0.000 0.223 60 S C 1.762 176.334 174.600 -0.047 0.000 1.019 60 S CA 0.851 59.035 58.200 -0.028 0.000 0.937 60 S CB -0.287 62.899 63.200 -0.023 0.000 0.788 60 S HN 0.749 nan 8.310 nan 0.000 0.511 61 G N 1.504 110.265 108.800 -0.064 0.000 2.184 61 G HA2 -0.329 3.653 3.960 0.037 0.000 0.264 61 G HA3 -0.329 3.653 3.960 0.037 0.000 0.264 61 G C 0.042 174.860 174.900 -0.136 0.000 0.975 61 G CA 0.525 45.553 45.100 -0.120 0.000 0.642 61 G HN 0.723 nan 8.290 nan 0.000 0.536 62 K N 0.802 121.153 120.400 -0.081 0.000 2.349 62 K HA 0.479 4.822 4.320 0.037 0.000 0.289 62 K C -0.259 176.301 176.600 -0.066 0.000 1.064 62 K CA -0.244 56.003 56.287 -0.067 0.000 0.947 62 K CB 0.541 33.016 32.500 -0.041 0.000 1.007 62 K HN 0.073 nan 8.250 nan 0.000 0.478 63 V N 4.726 124.595 119.914 -0.076 0.000 2.540 63 V HA 0.302 4.444 4.120 0.037 0.000 0.302 63 V C -0.600 175.517 176.094 0.039 0.000 1.035 63 V CA -0.834 61.443 62.300 -0.039 0.000 0.873 63 V CB 1.550 33.244 31.823 -0.214 0.000 0.992 63 V HN 0.799 nan 8.190 nan 0.000 0.428 64 Q N 3.007 122.837 119.800 0.051 0.000 2.323 64 Q HA 0.719 5.081 4.340 0.037 0.000 0.271 64 Q C -2.016 174.032 176.000 0.080 0.000 1.048 64 Q CA -0.503 55.318 55.803 0.030 0.000 0.792 64 Q CB 2.543 31.272 28.738 -0.016 0.000 1.280 64 Q HN 0.574 nan 8.270 nan 0.000 0.441 65 V N 3.954 123.928 119.914 0.100 0.000 2.398 65 V HA 0.420 4.562 4.120 0.037 0.000 0.286 65 V C -0.559 175.582 176.094 0.078 0.000 1.026 65 V CA -0.501 61.876 62.300 0.128 0.000 0.868 65 V CB 1.597 33.550 31.823 0.218 0.000 0.982 65 V HN 0.809 nan 8.190 nan 0.000 0.443 66 Q N 2.987 122.825 119.800 0.063 0.000 2.375 66 Q HA 0.775 5.137 4.340 0.037 0.000 0.271 66 Q C -1.563 174.470 176.000 0.055 0.000 1.074 66 Q CA -0.752 55.079 55.803 0.047 0.000 0.808 66 Q CB 3.130 31.882 28.738 0.023 0.000 1.327 66 Q HN 0.549 nan 8.270 nan 0.000 0.441 67 V N 1.466 121.413 119.914 0.055 0.000 2.638 67 V HA 0.631 4.774 4.120 0.037 0.000 0.306 67 V C -0.608 175.509 176.094 0.038 0.000 1.052 67 V CA -0.550 61.785 62.300 0.057 0.000 0.885 67 V CB 1.829 33.697 31.823 0.075 0.000 0.999 67 V HN 0.926 nan 8.190 nan 0.000 0.424 68 S N 3.199 118.918 115.700 0.032 0.000 2.595 68 S HA 0.879 5.371 4.470 0.037 0.000 0.281 68 S C -1.263 173.349 174.600 0.020 0.000 1.117 68 S CA -0.811 57.401 58.200 0.021 0.000 0.873 68 S CB 2.227 65.436 63.200 0.014 0.000 1.108 68 S HN 0.462 nan 8.310 nan 0.000 0.477 69 V N 2.780 122.701 119.914 0.012 0.000 2.409 69 V HA 0.468 4.610 4.120 0.037 0.000 0.290 69 V C -0.172 175.926 176.094 0.008 0.000 1.017 69 V CA -0.883 61.423 62.300 0.011 0.000 0.841 69 V CB 0.846 32.672 31.823 0.006 0.000 1.003 69 V HN 1.048 nan 8.190 nan 0.000 0.426 70 N N 4.324 123.030 118.700 0.009 0.000 2.701 70 N HA -0.257 4.505 4.740 0.037 0.000 0.252 70 N C 1.220 176.733 175.510 0.005 0.000 1.002 70 N CA 1.475 54.529 53.050 0.007 0.000 0.758 70 N CB -0.650 37.841 38.487 0.006 0.000 0.937 70 N HN 1.460 nan 8.380 nan 0.000 0.538 71 G N -0.623 108.180 108.800 0.005 0.000 2.213 71 G HA2 -0.326 3.656 3.960 0.037 0.000 0.226 71 G HA3 -0.326 3.656 3.960 0.037 0.000 0.226 71 G C 0.025 174.928 174.900 0.004 0.000 0.992 71 G CA 0.306 45.409 45.100 0.004 0.000 0.632 71 G HN 0.640 nan 8.290 nan 0.000 0.511 72 R N 2.040 122.542 120.500 0.004 0.000 2.207 72 R HA 0.524 4.887 4.340 0.037 0.000 0.334 72 R C -2.288 174.015 176.300 0.004 0.000 1.013 72 R CA -1.775 54.326 56.100 0.003 0.000 0.858 72 R CB 1.103 31.403 30.300 -0.000 0.000 1.094 72 R HN 0.122 nan 8.270 nan 0.000 0.457 73 P HA 0.018 nan 4.420 nan 0.000 0.268 73 P C -0.863 176.442 177.300 0.009 0.000 1.204 73 P CA 0.044 63.151 63.100 0.011 0.000 0.768 73 P CB 1.263 32.970 31.700 0.012 0.000 0.842 74 S N 1.608 117.316 115.700 0.013 0.000 2.601 74 S HA 0.139 4.631 4.470 0.037 0.000 0.271 74 S C 0.051 174.667 174.600 0.027 0.000 1.305 74 S CA -0.308 57.894 58.200 0.003 0.000 1.022 74 S CB 0.296 63.497 63.200 0.001 0.000 0.940 74 S HN 0.486 nan 8.310 nan 0.000 0.525 75 D N 1.273 121.687 120.400 0.024 0.000 2.351 75 D HA 0.317 4.979 4.640 0.037 0.000 0.251 75 D C -0.699 175.726 176.300 0.208 0.000 1.137 75 D CA -0.007 54.056 54.000 0.105 0.000 0.879 75 D CB 0.326 41.207 40.800 0.135 0.000 1.181 75 D HN 0.276 nan 8.370 nan 0.000 0.448 76 L N 3.200 124.539 121.223 0.193 0.000 2.334 76 L HA 0.674 5.036 4.340 0.037 0.000 0.272 76 L C -0.412 176.560 176.870 0.170 0.000 1.020 76 L CA -1.246 53.713 54.840 0.198 0.000 0.812 76 L CB 1.782 43.908 42.059 0.112 0.000 1.264 76 L HN 0.177 nan 8.230 nan 0.000 0.439 77 V N 1.430 121.432 119.914 0.147 0.000 2.841 77 V HA 0.812 4.954 4.120 0.037 0.000 0.310 77 V C -0.740 175.406 176.094 0.087 0.000 1.090 77 V CA 0.001 62.318 62.300 0.027 0.000 0.930 77 V CB 2.310 34.036 31.823 -0.161 0.000 1.014 77 V HN 0.985 nan 8.190 nan 0.000 0.425 78 S N 4.384 120.133 115.700 0.082 0.000 2.565 78 S HA 1.014 5.506 4.470 0.037 0.000 0.269 78 S C -0.727 173.982 174.600 0.181 0.000 1.153 78 S CA -0.152 58.159 58.200 0.185 0.000 0.835 78 S CB 1.761 65.097 63.200 0.226 0.000 1.122 78 S HN 2.219 nan 8.310 nan 0.000 0.462 79 A N 0.589 123.571 122.820 0.270 0.000 2.586 79 A HA 0.823 5.166 4.320 0.037 0.000 0.290 79 A C -1.708 176.032 177.584 0.259 0.000 1.086 79 A CA -0.717 51.459 52.037 0.232 0.000 0.665 79 A CB 1.533 20.600 19.000 0.112 0.000 1.279 79 A HN 0.994 nan 8.150 nan 0.000 0.423 80 Q N 0.199 120.117 119.800 0.197 0.000 2.365 80 Q HA 0.694 5.056 4.340 0.037 0.000 0.269 80 Q C -2.004 174.034 176.000 0.065 0.000 1.061 80 Q CA -0.661 55.209 55.803 0.111 0.000 0.816 80 Q CB 2.278 31.111 28.738 0.159 0.000 1.325 80 Q HN 1.184 nan 8.270 nan 0.000 0.446 81 V N 5.207 125.145 119.914 0.040 0.000 2.735 81 V HA 0.635 4.777 4.120 0.037 0.000 0.310 81 V C -1.375 174.731 176.094 0.021 0.000 1.061 81 V CA -0.641 61.679 62.300 0.034 0.000 0.913 81 V CB 1.934 33.769 31.823 0.019 0.000 1.005 81 V HN 0.817 nan 8.190 nan 0.000 0.428 82 I N 6.805 127.373 120.570 -0.004 0.000 2.466 82 I HA 0.461 4.653 4.170 0.037 0.000 0.289 82 I C -0.778 175.335 176.117 -0.008 0.000 1.026 82 I CA -0.521 60.751 61.300 -0.046 0.000 1.078 82 I CB 1.840 39.799 38.000 -0.069 0.000 1.249 82 I HN 0.356 nan 8.210 nan 0.000 0.429 83 L N 4.807 126.034 121.223 0.007 0.000 2.317 83 L HA 0.348 4.710 4.340 0.037 0.000 0.281 83 L C 1.106 177.970 176.870 -0.010 0.000 1.024 83 L CA -0.474 54.378 54.840 0.020 0.000 0.810 83 L CB 1.670 43.775 42.059 0.076 0.000 1.240 83 L HN 0.754 nan 8.230 nan 0.000 0.427 84 T N 2.163 116.713 114.554 -0.006 0.000 3.935 84 T HA -0.273 4.100 4.350 0.037 0.000 0.346 84 T C 0.977 175.666 174.700 -0.018 0.000 0.758 84 T CA 1.306 63.400 62.100 -0.011 0.000 1.874 84 T CB -1.156 67.708 68.868 -0.007 0.000 1.875 84 T HN 0.904 nan 8.240 nan 0.000 0.802 85 N N -0.634 118.052 118.700 -0.022 0.000 2.753 85 N HA -0.205 4.557 4.740 0.037 0.000 0.251 85 N C 0.284 175.772 175.510 -0.036 0.000 1.097 85 N CA 2.370 55.406 53.050 -0.023 0.000 0.786 85 N CB -0.794 37.687 38.487 -0.010 0.000 1.137 85 N HN 0.917 nan 8.380 nan 0.000 0.566 86 E N -1.448 118.714 120.200 -0.064 0.000 2.661 86 E HA 0.288 4.660 4.350 0.037 0.000 0.202 86 E C -0.711 175.788 176.600 -0.168 0.000 0.911 86 E CA -0.106 56.245 56.400 -0.082 0.000 1.581 86 E CB 0.138 29.806 29.700 -0.052 0.000 1.667 86 E HN 0.228 nan 8.360 nan 0.000 0.911 87 L N 2.288 123.397 121.223 -0.191 0.000 2.265 87 L HA 0.572 4.934 4.340 0.037 0.000 0.289 87 L C -1.515 175.063 176.870 -0.487 0.000 1.033 87 L CA -0.302 54.352 54.840 -0.311 0.000 0.814 87 L CB 1.126 43.082 42.059 -0.171 0.000 1.203 87 L HN 0.013 nan 8.230 nan 0.000 0.423 88 N N 4.621 122.786 118.700 -0.891 0.000 2.362 88 N HA 0.642 5.404 4.740 0.037 0.000 0.298 88 N C -1.613 173.202 175.510 -1.158 0.000 1.048 88 N CA -0.102 52.280 53.050 -1.114 0.000 0.858 88 N CB 1.311 38.514 38.487 -2.142 0.000 1.218 88 N HN 0.323 nan 8.380 nan 0.000 0.488 89 F N 0.709 120.363 119.950 -0.493 0.000 2.518 89 F HA 0.678 5.231 4.527 0.044 0.000 0.323 89 F C -0.050 175.597 175.800 -0.256 0.000 1.129 89 F CA -1.049 56.784 58.000 -0.279 0.000 0.920 89 F CB 1.716 40.623 39.000 -0.155 0.000 1.160 89 F HN 0.386 nan 8.300 nan 0.000 0.440 90 A N 5.041 127.812 122.820 -0.082 0.000 2.303 90 A HA 0.892 5.234 4.320 0.037 0.000 0.320 90 A C -1.177 176.288 177.584 -0.199 0.000 1.192 90 A CA -0.571 51.216 52.037 -0.416 0.000 0.821 90 A CB 0.664 18.976 19.000 -1.147 0.000 1.188 90 A HN 0.797 nan 8.150 nan 0.000 0.492 91 L N 2.791 124.003 121.223 -0.018 0.000 2.362 91 L HA 0.695 5.057 4.340 0.037 0.000 0.275 91 L C -0.872 176.149 176.870 0.253 0.000 0.998 91 L CA -0.916 54.002 54.840 0.131 0.000 0.820 91 L CB 2.025 44.144 42.059 0.100 0.000 1.270 91 L HN 0.394 nan 8.230 nan 0.000 0.415 92 V N 1.380 121.443 119.914 0.248 0.000 2.588 92 V HA 0.784 4.926 4.120 0.037 0.000 0.304 92 V C 0.241 176.463 176.094 0.212 0.000 1.042 92 V CA -0.443 62.015 62.300 0.262 0.000 0.877 92 V CB 1.947 33.948 31.823 0.297 0.000 0.996 92 V HN 0.877 nan 8.190 nan 0.000 0.425 93 G N 2.278 111.199 108.800 0.202 0.000 2.473 93 G HA2 0.805 4.788 3.960 0.037 0.000 0.321 93 G HA3 0.805 4.788 3.960 0.037 0.000 0.321 93 G C -0.675 174.392 174.900 0.279 0.000 1.200 93 G CA -0.377 44.859 45.100 0.226 0.000 0.963 93 G HN 0.988 nan 8.290 nan 0.000 0.483 94 S N -0.644 115.200 115.700 0.240 0.000 2.541 94 S HA 0.688 5.180 4.470 0.037 0.000 0.271 94 S C -1.427 173.122 174.600 -0.085 0.000 1.133 94 S CA -0.886 57.402 58.200 0.148 0.000 0.876 94 S CB 2.581 65.842 63.200 0.102 0.000 1.105 94 S HN 0.657 nan 8.310 nan 0.000 0.470 95 E N 0.742 120.754 120.200 -0.313 0.000 2.224 95 E HA 0.460 4.832 4.350 0.037 0.000 0.265 95 E C -0.727 175.724 176.600 -0.248 0.000 0.878 95 E CA -0.585 55.503 56.400 -0.521 0.000 0.759 95 E CB 1.472 30.405 29.700 -1.277 0.000 1.164 95 E HN 0.714 nan 8.360 nan 0.000 0.414 96 D N 2.336 122.640 120.400 -0.159 0.000 2.369 96 D HA 0.255 4.917 4.640 0.037 0.000 0.211 96 D C 0.704 176.959 176.300 -0.074 0.000 1.077 96 D CA 0.183 54.133 54.000 -0.084 0.000 0.842 96 D CB 0.579 41.352 40.800 -0.045 0.000 0.947 96 D HN 0.397 nan 8.370 nan 0.000 0.509 97 G N -0.511 108.228 108.800 -0.102 0.000 3.039 97 G HA2 0.383 4.366 3.960 0.037 0.000 0.202 97 G HA3 0.383 4.366 3.960 0.037 0.000 0.202 97 G C 0.368 175.225 174.900 -0.071 0.000 1.151 97 G CA 0.062 45.121 45.100 -0.069 0.000 0.836 97 G HN 0.126 nan 8.290 nan 0.000 0.598 98 T N -2.155 112.370 114.554 -0.048 0.000 2.975 98 T HA 0.132 4.504 4.350 0.037 0.000 0.257 98 T C 1.174 175.865 174.700 -0.016 0.000 1.003 98 T CA 1.228 63.312 62.100 -0.027 0.000 0.932 98 T CB 0.396 69.257 68.868 -0.011 0.000 1.087 98 T HN 0.407 nan 8.240 nan 0.000 0.512 99 D N 1.548 121.934 120.400 -0.025 0.000 2.347 99 D HA -0.020 4.643 4.640 0.037 0.000 0.213 99 D C 0.303 176.615 176.300 0.019 0.000 0.985 99 D CA 0.039 54.037 54.000 -0.003 0.000 0.879 99 D CB -0.750 40.047 40.800 -0.005 0.000 0.919 99 D HN 0.241 nan 8.370 nan 0.000 0.526 100 N N 1.469 120.165 118.700 -0.008 0.000 2.735 100 N HA -0.162 4.600 4.740 0.037 0.000 0.248 100 N C 0.045 175.671 175.510 0.194 0.000 1.083 100 N CA 1.178 54.281 53.050 0.088 0.000 0.703 100 N CB -1.560 37.066 38.487 0.231 0.000 1.005 100 N HN 0.613 nan 8.380 nan 0.000 0.550 101 D N -1.434 119.008 120.400 0.070 0.000 2.317 101 D HA -0.117 4.545 4.640 0.037 0.000 0.211 101 D C 0.669 177.082 176.300 0.188 0.000 0.966 101 D CA 0.335 54.399 54.000 0.107 0.000 0.876 101 D CB -0.380 40.448 40.800 0.046 0.000 0.927 101 D HN 0.508 nan 8.370 nan 0.000 0.519 102 Y N 0.299 120.612 120.300 0.022 0.000 4.079 102 Y HA -0.286 4.259 4.550 -0.008 0.000 0.223 102 Y C 0.720 176.643 175.900 0.037 0.000 1.155 102 Y CA 0.832 58.950 58.100 0.031 0.000 1.805 102 Y CB -2.407 36.070 38.460 0.029 0.000 1.571 102 Y HN 0.385 nan 8.280 nan 0.000 0.654 103 N N -2.052 116.703 118.700 0.091 0.000 2.177 103 N HA 0.047 4.809 4.740 0.037 0.000 0.218 103 N C 0.727 176.276 175.510 0.065 0.000 1.182 103 N CA 0.617 53.715 53.050 0.080 0.000 0.882 103 N CB 0.160 38.678 38.487 0.052 0.000 1.052 103 N HN 0.217 nan 8.380 nan 0.000 0.519 104 D N 1.279 121.699 120.400 0.034 0.000 2.104 104 D HA -0.039 4.623 4.640 0.037 0.000 0.194 104 D C 0.315 176.655 176.300 0.065 0.000 0.994 104 D CA 1.405 55.422 54.000 0.028 0.000 0.830 104 D CB 0.032 40.823 40.800 -0.015 0.000 0.959 104 D HN 0.486 nan 8.370 nan 0.000 0.452 105 A N 0.403 123.275 122.820 0.086 0.000 2.356 105 A HA 0.555 4.897 4.320 0.037 0.000 0.310 105 A C -0.773 176.913 177.584 0.170 0.000 1.075 105 A CA -0.550 51.565 52.037 0.131 0.000 0.746 105 A CB 2.054 21.128 19.000 0.123 0.000 1.221 105 A HN -0.066 nan 8.150 nan 0.000 0.443 106 V N 2.629 122.682 119.914 0.232 0.000 2.495 106 V HA 0.580 4.723 4.120 0.037 0.000 0.298 106 V C -0.535 175.769 176.094 0.350 0.000 1.031 106 V CA -0.474 61.989 62.300 0.272 0.000 0.871 106 V CB 1.663 33.629 31.823 0.238 0.000 0.988 106 V HN 0.685 nan 8.190 nan 0.000 0.432 107 V N 5.193 125.283 119.914 0.294 0.000 2.531 107 V HA 0.557 4.699 4.120 0.037 0.000 0.301 107 V C -0.516 175.741 176.094 0.272 0.000 1.034 107 V CA -0.615 61.849 62.300 0.273 0.000 0.865 107 V CB 2.133 34.109 31.823 0.254 0.000 0.995 107 V HN 0.582 nan 8.190 nan 0.000 0.424 108 V N 6.163 126.243 119.914 0.276 0.000 2.487 108 V HA 0.545 4.687 4.120 0.037 0.000 0.298 108 V C -0.342 175.890 176.094 0.229 0.000 1.028 108 V CA -0.401 62.055 62.300 0.261 0.000 0.860 108 V CB 1.880 33.903 31.823 0.333 0.000 0.991 108 V HN 0.703 nan 8.190 nan 0.000 0.427 109 I N 6.288 126.972 120.570 0.189 0.000 2.404 109 I HA 0.502 4.694 4.170 0.037 0.000 0.293 109 I C -0.381 175.861 176.117 0.210 0.000 0.992 109 I CA -0.325 61.110 61.300 0.225 0.000 1.149 109 I CB 1.660 39.728 38.000 0.114 0.000 1.315 109 I HN 0.765 nan 8.210 nan 0.000 0.446 110 N N 6.619 125.463 118.700 0.239 0.000 2.225 110 N HA 0.536 5.298 4.740 0.037 0.000 0.298 110 N C -1.680 173.977 175.510 0.244 0.000 1.076 110 N CA -0.706 52.355 53.050 0.017 0.000 0.792 110 N CB 2.351 40.738 38.487 -0.167 0.000 1.498 110 N HN 0.748 nan 8.380 nan 0.000 0.474 111 W N 0.142 121.334 121.300 -0.181 0.000 3.066 111 W HA 0.675 5.357 4.660 0.035 0.000 0.330 111 W C -3.131 173.302 176.519 -0.144 0.000 1.253 111 W CA -1.547 55.743 57.345 -0.092 0.000 1.187 111 W CB 0.551 30.005 29.460 -0.011 0.000 1.434 111 W HN 0.301 nan 8.180 nan 0.000 0.572 112 P HA 0.401 nan 4.420 nan 0.000 0.279 112 P C -0.711 176.647 177.300 0.095 0.000 1.276 112 P CA -0.145 63.082 63.100 0.212 0.000 0.801 112 P CB 1.811 33.606 31.700 0.159 0.000 1.127 113 L N -1.178 120.106 121.223 0.102 0.000 2.299 113 L HA 0.747 5.109 4.340 0.037 0.000 0.268 113 L C 1.010 177.903 176.870 0.037 0.000 1.012 113 L CA -0.537 54.336 54.840 0.056 0.000 0.816 113 L CB 0.669 42.762 42.059 0.056 0.000 1.355 113 L HN 0.757 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 114 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925