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 2jdu_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV 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 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 2.703 117.234 114.554 -0.038 0.000 2.928 2 T HA 0.421 4.769 4.350 -0.003 0.000 0.305 2 T C -0.145 174.508 174.700 -0.078 0.000 1.035 2 T CA 0.405 62.471 62.100 -0.057 0.000 1.145 2 T CB 0.109 68.936 68.868 -0.069 0.000 0.963 2 T HN 0.505 nan 8.240 nan 0.000 0.545 3 Q N 0.658 120.407 119.800 -0.085 0.000 2.451 3 Q HA 0.534 4.872 4.340 -0.003 0.000 0.281 3 Q C 0.926 176.824 176.000 -0.171 0.000 1.099 3 Q CA -0.506 55.233 55.803 -0.106 0.000 0.806 3 Q CB 2.033 30.754 28.738 -0.029 0.000 1.419 3 Q HN 0.979 nan 8.270 nan 0.000 0.427 4 G N 0.069 108.702 108.800 -0.279 0.000 2.148 4 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.254 4 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.254 4 G C -0.216 174.311 174.900 -0.621 0.000 0.981 4 G CA 0.348 45.251 45.100 -0.329 0.000 0.670 4 G HN 0.314 nan 8.290 nan 0.000 0.528 5 V N 0.377 119.796 119.914 -0.824 0.000 2.459 5 V HA 0.829 4.948 4.120 -0.003 0.000 0.295 5 V C -0.382 175.185 176.094 -0.878 0.000 1.029 5 V CA -0.686 61.232 62.300 -0.637 0.000 0.874 5 V CB 1.369 33.010 31.823 -0.302 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.438 6 F N 0.978 120.900 119.950 -0.046 0.000 2.569 6 F HA 0.489 5.014 4.527 -0.004 0.000 0.312 6 F C 0.405 176.136 175.800 -0.114 0.000 1.109 6 F CA -0.719 57.254 58.000 -0.045 0.000 0.919 6 F CB 2.097 41.081 39.000 -0.028 0.000 1.211 6 F HN 0.250 nan 8.300 nan 0.000 0.446 7 T N 4.792 119.406 114.554 0.099 0.000 2.747 7 T HA 0.503 4.851 4.350 -0.003 0.000 0.301 7 T C -0.119 174.533 174.700 -0.081 0.000 0.952 7 T CA -0.310 61.782 62.100 -0.014 0.000 0.983 7 T CB -0.031 68.841 68.868 0.006 0.000 0.930 7 T HN 0.150 nan 8.240 nan 0.000 0.494 8 L N 5.702 126.741 121.223 -0.306 0.000 2.416 8 L HA 0.481 4.819 4.340 -0.003 0.000 0.262 8 L C -1.768 174.918 176.870 -0.307 0.000 1.093 8 L CA -2.306 52.188 54.840 -0.577 0.000 0.801 8 L CB -0.154 41.272 42.059 -1.056 0.000 1.191 8 L HN 0.345 nan 8.230 nan 0.000 0.459 9 P HA 0.097 nan 4.420 nan 0.000 0.266 9 P C -0.912 176.306 177.300 -0.136 0.000 1.195 9 P CA -0.374 62.658 63.100 -0.113 0.000 0.768 9 P CB 0.397 32.078 31.700 -0.033 0.000 0.838 10 A N 3.239 126.014 122.820 -0.075 0.000 2.448 10 A HA 0.091 4.409 4.320 -0.003 0.000 0.239 10 A C 0.921 178.480 177.584 -0.042 0.000 1.080 10 A CA -0.165 51.836 52.037 -0.060 0.000 0.779 10 A CB -0.688 18.291 19.000 -0.035 0.000 1.026 10 A HN 0.731 nan 8.150 nan 0.000 0.499 11 N N -0.541 118.143 118.700 -0.026 0.000 2.721 11 N HA -0.137 4.601 4.740 -0.003 0.000 0.249 11 N C -0.485 175.025 175.510 -0.000 0.000 1.072 11 N CA 1.625 54.671 53.050 -0.007 0.000 0.710 11 N CB -1.580 36.904 38.487 -0.005 0.000 0.993 11 N HN 0.671 nan 8.380 nan 0.000 0.547 12 T N 0.648 115.201 114.554 -0.003 0.000 2.807 12 T HA 0.362 4.710 4.350 -0.003 0.000 0.279 12 T C 0.651 175.401 174.700 0.083 0.000 0.993 12 T CA -0.661 61.445 62.100 0.010 0.000 0.970 12 T CB 1.904 70.734 68.868 -0.063 0.000 0.950 12 T HN 0.052 nan 8.240 nan 0.000 0.441 13 R N 2.081 122.625 120.500 0.072 0.000 2.491 13 R HA 0.516 4.854 4.340 -0.003 0.000 0.283 13 R C -0.479 175.928 176.300 0.177 0.000 1.072 13 R CA -0.112 56.020 56.100 0.055 0.000 1.048 13 R CB 0.248 30.553 30.300 0.008 0.000 0.983 13 R HN 0.635 nan 8.270 nan 0.000 0.450 14 F N -1.605 118.346 119.950 0.002 0.000 2.626 14 F HA 0.680 5.205 4.527 -0.003 0.000 0.311 14 F C -0.175 175.666 175.800 0.068 0.000 1.088 14 F CA -1.426 56.612 58.000 0.063 0.000 0.949 14 F CB 1.018 40.020 39.000 0.004 0.000 1.322 14 F HN 0.475 nan 8.300 nan 0.000 0.461 15 G N 0.635 109.568 108.800 0.223 0.000 2.389 15 G HA2 0.561 4.519 3.960 -0.003 0.000 0.317 15 G HA3 0.561 4.519 3.960 -0.003 0.000 0.317 15 G C -1.829 173.237 174.900 0.277 0.000 1.137 15 G CA -0.965 44.206 45.100 0.118 0.000 0.870 15 G HN 1.041 nan 8.290 nan 0.000 0.496 16 V N 1.197 121.232 119.914 0.202 0.000 2.686 16 V HA 0.829 4.947 4.120 -0.003 0.000 0.306 16 V C -0.654 175.590 176.094 0.250 0.000 1.065 16 V CA -0.350 62.134 62.300 0.306 0.000 0.894 16 V CB 2.264 34.319 31.823 0.386 0.000 1.004 16 V HN 0.877 nan 8.190 nan 0.000 0.424 17 T N 5.675 120.338 114.554 0.182 0.000 2.952 17 T HA 0.809 5.157 4.350 -0.003 0.000 0.305 17 T C -0.672 173.956 174.700 -0.120 0.000 1.064 17 T CA -0.045 62.010 62.100 -0.075 0.000 1.008 17 T CB 1.639 70.418 68.868 -0.148 0.000 1.078 17 T HN 1.174 nan 8.240 nan 0.000 0.459 18 A N 2.698 125.329 122.820 -0.315 0.000 2.355 18 A HA 0.925 5.243 4.320 -0.003 0.000 0.317 18 A C -1.336 175.967 177.584 -0.468 0.000 1.094 18 A CA -0.665 51.277 52.037 -0.158 0.000 0.764 18 A CB 0.689 19.787 19.000 0.162 0.000 1.230 18 A HN 0.696 nan 8.150 nan 0.000 0.448 19 F N 0.811 120.796 119.950 0.058 0.000 2.532 19 F HA 0.710 5.236 4.527 -0.002 0.000 0.321 19 F C 0.577 176.403 175.800 0.043 0.000 1.089 19 F CA -0.473 57.547 58.000 0.033 0.000 0.926 19 F CB 2.439 41.460 39.000 0.034 0.000 1.168 19 F HN 0.711 nan 8.300 nan 0.000 0.459 20 A N 1.930 124.868 122.820 0.197 0.000 2.350 20 A HA 0.733 5.052 4.320 -0.003 0.000 0.324 20 A C -0.714 176.934 177.584 0.106 0.000 1.118 20 A CA -0.666 51.447 52.037 0.126 0.000 0.783 20 A CB 0.854 19.901 19.000 0.078 0.000 1.236 20 A HN 0.800 nan 8.150 nan 0.000 0.457 21 N N 1.055 119.802 118.700 0.078 0.000 2.697 21 N HA 0.284 5.022 4.740 -0.003 0.000 0.253 21 N C -1.337 174.193 175.510 0.033 0.000 1.604 21 N CA 0.033 53.114 53.050 0.052 0.000 0.772 21 N CB 1.402 39.917 38.487 0.047 0.000 1.267 21 N HN 0.589 nan 8.380 nan 0.000 0.510 22 S N -0.579 115.139 115.700 0.029 0.000 2.547 22 S HA 0.234 4.702 4.470 -0.003 0.000 0.270 22 S C 0.899 175.508 174.600 0.015 0.000 1.150 22 S CA -0.369 57.841 58.200 0.016 0.000 0.850 22 S CB 1.040 64.247 63.200 0.012 0.000 1.118 22 S HN 0.251 nan 8.310 nan 0.000 0.461 23 S N 2.380 118.085 115.700 0.009 0.000 2.474 23 S HA 0.059 4.527 4.470 -0.003 0.000 0.235 23 S C 0.472 175.077 174.600 0.009 0.000 0.997 23 S CA 0.378 58.583 58.200 0.009 0.000 0.949 23 S CB -0.583 62.620 63.200 0.005 0.000 0.766 23 S HN 0.630 nan 8.310 nan 0.000 0.517 24 N N 1.915 120.621 118.700 0.009 0.000 2.487 24 N HA 0.275 5.013 4.740 -0.003 0.000 0.292 24 N C -0.875 174.645 175.510 0.017 0.000 1.108 24 N CA -0.136 52.920 53.050 0.010 0.000 0.956 24 N CB 1.172 39.662 38.487 0.005 0.000 1.176 24 N HN 0.068 nan 8.380 nan 0.000 0.484 25 T N 2.571 117.136 114.554 0.018 0.000 2.867 25 T HA 0.030 4.378 4.350 -0.003 0.000 0.297 25 T C 0.321 175.039 174.700 0.029 0.000 0.989 25 T CA -0.034 62.081 62.100 0.024 0.000 1.159 25 T CB 0.193 69.074 68.868 0.022 0.000 0.928 25 T HN 0.137 nan 8.240 nan 0.000 0.538 26 Q N 2.554 122.378 119.800 0.040 0.000 2.241 26 Q HA 0.374 4.712 4.340 -0.003 0.000 0.254 26 Q C -0.253 175.783 176.000 0.061 0.000 0.917 26 Q CA -0.267 55.566 55.803 0.050 0.000 0.919 26 Q CB 1.660 30.437 28.738 0.065 0.000 1.237 26 Q HN 0.538 nan 8.270 nan 0.000 0.434 27 T N 1.728 116.315 114.554 0.054 0.000 2.791 27 T HA 0.453 4.801 4.350 -0.003 0.000 0.288 27 T C -0.295 174.437 174.700 0.054 0.000 0.999 27 T CA -0.451 61.682 62.100 0.054 0.000 0.952 27 T CB 1.039 69.927 68.868 0.033 0.000 0.938 27 T HN 0.214 nan 8.240 nan 0.000 0.444 28 V N 5.125 125.078 119.914 0.066 0.000 2.384 28 V HA 0.440 4.559 4.120 -0.003 0.000 0.287 28 V C -0.180 175.872 176.094 -0.069 0.000 1.020 28 V CA -1.027 61.297 62.300 0.040 0.000 0.850 28 V CB 1.403 33.304 31.823 0.130 0.000 0.987 28 V HN 0.764 nan 8.190 nan 0.000 0.436 29 N N 3.200 121.864 118.700 -0.060 0.000 2.399 29 N HA 0.572 5.310 4.740 -0.003 0.000 0.295 29 N C -0.959 174.499 175.510 -0.087 0.000 1.048 29 N CA -0.310 52.681 53.050 -0.098 0.000 0.886 29 N CB 2.554 41.010 38.487 -0.052 0.000 1.185 29 N HN 0.381 nan 8.380 nan 0.000 0.487 30 V N 3.205 123.042 119.914 -0.127 0.000 2.378 30 V HA 0.400 4.518 4.120 -0.003 0.000 0.288 30 V C -0.274 175.811 176.094 -0.015 0.000 1.016 30 V CA -0.743 61.529 62.300 -0.046 0.000 0.840 30 V CB 1.291 33.080 31.823 -0.057 0.000 0.994 30 V HN 0.409 nan 8.190 nan 0.000 0.431 31 L N 5.949 127.181 121.223 0.015 0.000 2.309 31 L HA 0.742 5.081 4.340 -0.003 0.000 0.282 31 L C -0.154 176.738 176.870 0.036 0.000 1.036 31 L CA -0.059 54.787 54.840 0.011 0.000 0.806 31 L CB 1.849 43.905 42.059 -0.005 0.000 1.220 31 L HN 0.405 nan 8.230 nan 0.000 0.429 32 V N 2.076 122.012 119.914 0.037 0.000 2.962 32 V HA 0.432 4.550 4.120 -0.003 0.000 0.313 32 V C -0.195 175.909 176.094 0.016 0.000 1.099 32 V CA -1.077 61.249 62.300 0.043 0.000 0.971 32 V CB 2.052 33.931 31.823 0.093 0.000 1.028 32 V HN 0.803 nan 8.190 nan 0.000 0.430 33 N N 2.575 121.278 118.700 0.005 0.000 2.708 33 N HA -0.236 4.502 4.740 -0.003 0.000 0.251 33 N C 0.445 175.952 175.510 -0.006 0.000 1.017 33 N CA 1.240 54.289 53.050 -0.003 0.000 0.742 33 N CB -1.325 37.161 38.487 -0.001 0.000 0.943 33 N HN 0.979 nan 8.380 nan 0.000 0.539 34 N N -1.291 117.403 118.700 -0.009 0.000 2.696 34 N HA -0.235 4.503 4.740 -0.003 0.000 0.249 34 N C -0.872 174.632 175.510 -0.010 0.000 1.090 34 N CA 1.503 54.546 53.050 -0.012 0.000 0.716 34 N CB -0.150 38.328 38.487 -0.014 0.000 1.020 34 N HN 0.518 nan 8.380 nan 0.000 0.548 35 E N -0.950 119.246 120.200 -0.008 0.000 2.369 35 E HA 0.295 4.643 4.350 -0.003 0.000 0.270 35 E C -0.364 176.228 176.600 -0.012 0.000 0.909 35 E CA -0.582 55.812 56.400 -0.010 0.000 0.775 35 E CB 1.230 30.924 29.700 -0.010 0.000 1.270 35 E HN -0.051 nan 8.360 nan 0.000 0.445 36 T N 1.497 116.039 114.554 -0.020 0.000 2.817 36 T HA 0.216 4.564 4.350 -0.003 0.000 0.295 36 T C 0.820 175.499 174.700 -0.035 0.000 0.958 36 T CA 0.293 62.374 62.100 -0.032 0.000 1.157 36 T CB 0.617 69.463 68.868 -0.038 0.000 0.898 36 T HN 0.538 nan 8.240 nan 0.000 0.536 37 A N 2.865 125.661 122.820 -0.040 0.000 2.085 37 A HA 0.717 5.035 4.320 -0.003 0.000 0.208 37 A C 1.029 178.565 177.584 -0.080 0.000 1.191 37 A CA 0.322 52.335 52.037 -0.041 0.000 0.799 37 A CB 0.400 19.394 19.000 -0.010 0.000 0.877 37 A HN 0.933 nan 8.150 nan 0.000 0.473 38 A N -1.211 121.525 122.820 -0.141 0.000 2.574 38 A HA 0.653 4.972 4.320 -0.003 0.000 0.297 38 A C -0.799 176.575 177.584 -0.350 0.000 1.062 38 A CA -0.276 51.611 52.037 -0.251 0.000 0.686 38 A CB 0.988 19.760 19.000 -0.380 0.000 1.285 38 A HN 0.099 nan 8.150 nan 0.000 0.403 39 T N 1.964 116.333 114.554 -0.307 0.000 2.879 39 T HA 0.656 5.004 4.350 -0.003 0.000 0.290 39 T C -1.301 173.346 174.700 -0.090 0.000 0.993 39 T CA -0.067 61.889 62.100 -0.241 0.000 0.975 39 T CB 0.372 69.193 68.868 -0.079 0.000 0.981 39 T HN 0.358 nan 8.240 nan 0.000 0.439 40 F N 1.423 121.376 119.950 0.004 0.000 2.480 40 F HA 0.798 5.323 4.527 -0.004 0.000 0.329 40 F C 0.657 176.457 175.800 -0.000 0.000 1.091 40 F CA -1.379 56.618 58.000 -0.006 0.000 0.972 40 F CB 2.013 41.004 39.000 -0.015 0.000 1.150 40 F HN 0.453 nan 8.300 nan 0.000 0.467 41 S N 0.783 116.599 115.700 0.193 0.000 2.575 41 S HA 0.890 5.358 4.470 -0.003 0.000 0.278 41 S C -0.643 173.997 174.600 0.067 0.000 1.139 41 S CA -0.030 58.233 58.200 0.104 0.000 0.954 41 S CB 1.375 64.618 63.200 0.073 0.000 1.054 41 S HN 1.265 nan 8.310 nan 0.000 0.483 42 G N 2.248 111.079 108.800 0.052 0.000 2.356 42 G HA2 0.477 4.435 3.960 -0.003 0.000 0.294 42 G HA3 0.477 4.435 3.960 -0.003 0.000 0.294 42 G C -2.365 172.553 174.900 0.031 0.000 1.423 42 G CA -0.428 44.690 45.100 0.029 0.000 0.806 42 G HN 0.661 nan 8.290 nan 0.000 0.527 43 Q N 0.033 119.846 119.800 0.023 0.000 2.285 43 Q HA 0.697 5.035 4.340 -0.003 0.000 0.269 43 Q C -1.490 174.525 176.000 0.025 0.000 1.030 43 Q CA -0.616 55.202 55.803 0.025 0.000 0.788 43 Q CB 1.968 30.718 28.738 0.020 0.000 1.266 43 Q HN 0.937 nan 8.270 nan 0.000 0.438 44 S N 1.249 116.968 115.700 0.032 0.000 2.550 44 S HA 0.526 4.994 4.470 -0.003 0.000 0.270 44 S C -0.201 174.421 174.600 0.036 0.000 1.145 44 S CA 0.079 58.299 58.200 0.034 0.000 0.852 44 S CB 1.369 64.595 63.200 0.045 0.000 1.119 44 S HN 0.646 nan 8.310 nan 0.000 0.465 45 T N 0.315 114.887 114.554 0.029 0.000 3.174 45 T HA 0.399 4.747 4.350 -0.003 0.000 0.269 45 T C 0.121 174.837 174.700 0.028 0.000 1.017 45 T CA -0.353 61.763 62.100 0.027 0.000 0.899 45 T CB -0.362 68.516 68.868 0.018 0.000 1.077 45 T HN 0.471 nan 8.240 nan 0.000 0.552 46 N N 1.969 120.690 118.700 0.036 0.000 2.451 46 N HA 0.179 4.917 4.740 -0.003 0.000 0.271 46 N C -0.100 175.442 175.510 0.054 0.000 1.410 46 N CA -0.156 52.914 53.050 0.034 0.000 0.884 46 N CB 0.590 39.094 38.487 0.028 0.000 1.332 46 N HN 0.272 nan 8.380 nan 0.000 0.498 47 N N 0.721 119.466 118.700 0.076 0.000 2.741 47 N HA -0.191 4.547 4.740 -0.003 0.000 0.250 47 N C -0.294 175.347 175.510 0.219 0.000 1.115 47 N CA 0.697 53.826 53.050 0.132 0.000 0.724 47 N CB -1.018 37.497 38.487 0.047 0.000 1.090 47 N HN 0.466 nan 8.380 nan 0.000 0.558 48 A N -0.518 122.385 122.820 0.137 0.000 2.498 48 A HA 0.359 4.677 4.320 -0.003 0.000 0.239 48 A C 0.683 178.316 177.584 0.083 0.000 1.068 48 A CA 0.048 52.146 52.037 0.103 0.000 0.766 48 A CB 0.531 19.557 19.000 0.043 0.000 1.003 48 A HN 0.273 nan 8.150 nan 0.000 0.497 49 V N 4.171 124.080 119.914 -0.008 0.000 2.450 49 V HA -0.013 4.105 4.120 -0.003 0.000 0.281 49 V C 1.414 177.378 176.094 -0.217 0.000 1.019 49 V CA 1.061 63.212 62.300 -0.249 0.000 1.062 49 V CB -0.040 31.618 31.823 -0.276 0.000 0.979 49 V HN 0.784 nan 8.190 nan 0.000 0.477 50 I N 2.226 122.648 120.570 -0.248 0.000 3.728 50 I HA 0.595 4.763 4.170 -0.003 0.000 0.307 50 I C 0.798 176.691 176.117 -0.373 0.000 1.276 50 I CA 0.409 61.592 61.300 -0.195 0.000 1.285 50 I CB 0.244 38.209 38.000 -0.059 0.000 1.038 50 I HN 0.609 nan 8.210 nan 0.000 0.445 51 G N 0.011 108.380 108.800 -0.718 0.000 2.596 51 G HA2 0.459 4.417 3.960 -0.003 0.000 0.296 51 G HA3 0.459 4.417 3.960 -0.003 0.000 0.296 51 G C -1.464 172.658 174.900 -1.296 0.000 1.513 51 G CA -0.237 44.006 45.100 -1.429 0.000 0.851 51 G HN 0.009 nan 8.290 nan 0.000 0.548 52 T N -0.410 113.613 114.554 -0.885 0.000 3.041 52 T HA 0.730 5.078 4.350 -0.003 0.000 0.321 52 T C -1.092 173.538 174.700 -0.116 0.000 1.184 52 T CA -0.364 61.502 62.100 -0.390 0.000 1.050 52 T CB 1.902 70.618 68.868 -0.254 0.000 1.159 52 T HN 0.892 nan 8.240 nan 0.000 0.469 53 Q N 2.360 122.199 119.800 0.065 0.000 2.522 53 Q HA 0.678 5.016 4.340 -0.003 0.000 0.285 53 Q C -1.996 173.985 176.000 -0.031 0.000 0.982 53 Q CA -0.800 55.044 55.803 0.068 0.000 0.805 53 Q CB 2.249 31.109 28.738 0.203 0.000 1.457 53 Q HN 0.545 nan 8.270 nan 0.000 0.394 54 V N 3.446 123.302 119.914 -0.097 0.000 2.398 54 V HA 0.558 4.676 4.120 -0.003 0.000 0.286 54 V C -0.395 175.513 176.094 -0.309 0.000 1.026 54 V CA -0.413 61.764 62.300 -0.204 0.000 0.868 54 V CB 1.211 32.959 31.823 -0.124 0.000 0.982 54 V HN 0.637 nan 8.190 nan 0.000 0.443 55 L N 3.500 124.343 121.223 -0.633 0.000 2.283 55 L HA 0.635 4.974 4.340 -0.003 0.000 0.259 55 L C -0.208 176.344 176.870 -0.529 0.000 1.027 55 L CA -0.731 53.749 54.840 -0.600 0.000 0.828 55 L CB 2.165 43.788 42.059 -0.727 0.000 1.380 55 L HN 0.541 nan 8.230 nan 0.000 0.425 56 N N -0.222 118.368 118.700 -0.183 0.000 2.400 56 N HA 0.104 4.842 4.740 -0.003 0.000 0.288 56 N C 0.587 176.211 175.510 0.190 0.000 1.024 56 N CA -0.111 52.943 53.050 0.007 0.000 0.894 56 N CB 1.975 40.457 38.487 -0.007 0.000 1.173 56 N HN 0.690 nan 8.380 nan 0.000 0.487 57 S N 1.885 117.744 115.700 0.264 0.000 2.547 57 S HA 0.112 4.580 4.470 -0.003 0.000 0.235 57 S C 1.152 175.775 174.600 0.039 0.000 0.980 57 S CA 0.443 58.736 58.200 0.155 0.000 0.941 57 S CB -0.725 62.422 63.200 -0.088 0.000 0.763 57 S HN 1.017 nan 8.310 nan 0.000 0.532 58 G N 1.301 110.122 108.800 0.035 0.000 2.750 58 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.228 58 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.228 58 G C 0.674 175.569 174.900 -0.009 0.000 1.367 58 G CA 0.326 45.432 45.100 0.010 0.000 0.871 58 G HN 1.171 nan 8.290 nan 0.000 0.560 59 S N -1.111 114.583 115.700 -0.010 0.000 2.423 59 S HA -0.022 4.446 4.470 -0.003 0.000 0.231 59 S C 2.415 177.002 174.600 -0.021 0.000 1.014 59 S CA 2.228 60.420 58.200 -0.014 0.000 0.965 59 S CB -0.327 62.867 63.200 -0.010 0.000 0.785 59 S HN 2.204 nan 8.310 nan 0.000 0.495 60 S N 0.029 115.713 115.700 -0.027 0.000 2.503 60 S HA 0.471 4.939 4.470 -0.003 0.000 0.215 60 S C 1.762 176.330 174.600 -0.053 0.000 1.003 60 S CA 0.558 58.737 58.200 -0.034 0.000 0.910 60 S CB -0.471 62.711 63.200 -0.031 0.000 0.790 60 S HN 1.413 nan 8.310 nan 0.000 0.514 61 G N 1.630 110.389 108.800 -0.070 0.000 2.184 61 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.264 61 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.264 61 G C -0.001 174.807 174.900 -0.153 0.000 0.975 61 G CA 0.528 45.552 45.100 -0.128 0.000 0.642 61 G HN 0.738 nan 8.290 nan 0.000 0.536 62 K N 0.701 121.042 120.400 -0.097 0.000 2.312 62 K HA 0.510 4.828 4.320 -0.003 0.000 0.287 62 K C -0.288 176.258 176.600 -0.090 0.000 1.062 62 K CA -0.377 55.858 56.287 -0.087 0.000 0.934 62 K CB 0.726 33.192 32.500 -0.058 0.000 1.027 62 K HN 0.041 nan 8.250 nan 0.000 0.478 63 V N 4.888 124.739 119.914 -0.104 0.000 2.495 63 V HA 0.272 4.390 4.120 -0.003 0.000 0.298 63 V C -0.552 175.540 176.094 -0.003 0.000 1.031 63 V CA -0.765 61.487 62.300 -0.079 0.000 0.871 63 V CB 1.509 33.172 31.823 -0.268 0.000 0.988 63 V HN 0.821 nan 8.190 nan 0.000 0.432 64 Q N 3.236 123.041 119.800 0.007 0.000 2.356 64 Q HA 0.726 5.065 4.340 -0.003 0.000 0.270 64 Q C -1.926 174.097 176.000 0.038 0.000 1.058 64 Q CA -0.506 55.288 55.803 -0.015 0.000 0.802 64 Q CB 2.463 31.175 28.738 -0.044 0.000 1.303 64 Q HN 0.559 nan 8.270 nan 0.000 0.444 65 V N 3.857 123.807 119.914 0.059 0.000 2.435 65 V HA 0.409 4.527 4.120 -0.003 0.000 0.290 65 V C -0.662 175.461 176.094 0.047 0.000 1.030 65 V CA -0.519 61.834 62.300 0.088 0.000 0.881 65 V CB 1.667 33.600 31.823 0.184 0.000 0.983 65 V HN 0.830 nan 8.190 nan 0.000 0.445 66 Q N 2.885 122.705 119.800 0.032 0.000 2.365 66 Q HA 0.770 5.108 4.340 -0.003 0.000 0.269 66 Q C -1.499 174.522 176.000 0.035 0.000 1.061 66 Q CA -0.699 55.119 55.803 0.025 0.000 0.816 66 Q CB 3.037 31.779 28.738 0.006 0.000 1.325 66 Q HN 0.559 nan 8.270 nan 0.000 0.446 67 V N 1.539 121.478 119.914 0.042 0.000 2.588 67 V HA 0.682 4.800 4.120 -0.003 0.000 0.304 67 V C -0.626 175.487 176.094 0.032 0.000 1.042 67 V CA -0.570 61.758 62.300 0.047 0.000 0.877 67 V CB 1.764 33.627 31.823 0.067 0.000 0.996 67 V HN 0.914 nan 8.190 nan 0.000 0.425 68 S N 3.197 118.914 115.700 0.027 0.000 2.595 68 S HA 0.885 5.354 4.470 -0.003 0.000 0.281 68 S C -1.252 173.359 174.600 0.018 0.000 1.117 68 S CA -0.806 57.405 58.200 0.018 0.000 0.873 68 S CB 2.226 65.434 63.200 0.013 0.000 1.108 68 S HN 0.461 nan 8.310 nan 0.000 0.477 69 V N 2.723 122.643 119.914 0.011 0.000 2.447 69 V HA 0.474 4.592 4.120 -0.003 0.000 0.292 69 V C -0.508 175.590 176.094 0.007 0.000 1.021 69 V CA -0.857 61.449 62.300 0.010 0.000 0.850 69 V CB 0.877 32.703 31.823 0.005 0.000 1.005 69 V HN 1.034 nan 8.190 nan 0.000 0.426 70 N N 4.091 122.797 118.700 0.009 0.000 2.716 70 N HA -0.228 4.510 4.740 -0.003 0.000 0.250 70 N C 1.229 176.743 175.510 0.005 0.000 1.033 70 N CA 1.637 54.691 53.050 0.007 0.000 0.727 70 N CB -0.955 37.535 38.487 0.005 0.000 0.950 70 N HN 1.558 nan 8.380 nan 0.000 0.541 71 G N -1.282 107.521 108.800 0.006 0.000 2.176 71 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.253 71 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.253 71 G C 0.117 175.020 174.900 0.004 0.000 0.979 71 G CA 0.486 45.589 45.100 0.005 0.000 0.641 71 G HN 0.550 nan 8.290 nan 0.000 0.530 72 R N 1.539 122.041 120.500 0.003 0.000 2.312 72 R HA 0.451 4.790 4.340 -0.003 0.000 0.311 72 R C -2.376 173.926 176.300 0.004 0.000 1.004 72 R CA -1.672 54.429 56.100 0.002 0.000 0.902 72 R CB 1.391 31.690 30.300 -0.001 0.000 1.073 72 R HN 0.145 nan 8.270 nan 0.000 0.457 73 P HA 0.044 nan 4.420 nan 0.000 0.276 73 P C -0.702 176.603 177.300 0.009 0.000 1.243 73 P CA -0.063 63.042 63.100 0.009 0.000 0.768 73 P CB 1.183 32.889 31.700 0.010 0.000 0.856 74 S N 2.019 117.726 115.700 0.012 0.000 2.592 74 S HA 0.112 4.580 4.470 -0.003 0.000 0.271 74 S C 0.138 174.757 174.600 0.031 0.000 1.326 74 S CA -0.191 58.011 58.200 0.004 0.000 1.024 74 S CB 0.210 63.412 63.200 0.004 0.000 0.921 74 S HN 0.493 nan 8.310 nan 0.000 0.527 75 D N 1.330 121.750 120.400 0.034 0.000 2.351 75 D HA 0.328 4.966 4.640 -0.003 0.000 0.251 75 D C -0.661 175.777 176.300 0.230 0.000 1.137 75 D CA -0.027 54.049 54.000 0.127 0.000 0.879 75 D CB 0.341 41.250 40.800 0.182 0.000 1.181 75 D HN 0.279 nan 8.370 nan 0.000 0.448 76 L N 3.180 124.522 121.223 0.198 0.000 2.334 76 L HA 0.625 4.963 4.340 -0.003 0.000 0.272 76 L C -0.221 176.747 176.870 0.164 0.000 1.020 76 L CA -1.267 53.692 54.840 0.199 0.000 0.812 76 L CB 1.649 43.773 42.059 0.108 0.000 1.264 76 L HN 0.262 nan 8.230 nan 0.000 0.439 77 V N -0.868 119.134 119.914 0.147 0.000 2.914 77 V HA 0.963 5.081 4.120 -0.003 0.000 0.314 77 V C -0.375 175.777 176.094 0.097 0.000 1.084 77 V CA -0.500 61.822 62.300 0.036 0.000 0.963 77 V CB 1.672 33.431 31.823 -0.106 0.000 1.025 77 V HN 0.918 nan 8.190 nan 0.000 0.432 78 S N 1.056 116.810 115.700 0.090 0.000 2.587 78 S HA 0.996 5.464 4.470 -0.003 0.000 0.269 78 S C -0.681 174.035 174.600 0.193 0.000 1.154 78 S CA -0.205 58.112 58.200 0.194 0.000 0.824 78 S CB 1.426 64.778 63.200 0.253 0.000 1.118 78 S HN 2.645 nan 8.310 nan 0.000 0.462 79 A N 0.622 123.611 122.820 0.281 0.000 2.601 79 A HA 0.808 5.126 4.320 -0.003 0.000 0.291 79 A C -1.640 176.096 177.584 0.254 0.000 1.075 79 A CA -0.677 51.501 52.037 0.235 0.000 0.671 79 A CB 1.657 20.724 19.000 0.112 0.000 1.277 79 A HN 0.974 nan 8.150 nan 0.000 0.417 80 Q N 0.629 120.551 119.800 0.204 0.000 2.337 80 Q HA 0.700 5.038 4.340 -0.003 0.000 0.266 80 Q C -1.830 174.209 176.000 0.066 0.000 1.023 80 Q CA -0.603 55.267 55.803 0.111 0.000 0.829 80 Q CB 2.017 30.859 28.738 0.173 0.000 1.306 80 Q HN 0.675 nan 8.270 nan 0.000 0.449 81 V N 5.106 125.045 119.914 0.042 0.000 2.656 81 V HA 0.544 4.662 4.120 -0.003 0.000 0.307 81 V C -0.530 175.586 176.094 0.035 0.000 1.051 81 V CA -0.667 61.656 62.300 0.037 0.000 0.893 81 V CB 1.948 33.779 31.823 0.013 0.000 0.999 81 V HN 0.724 nan 8.190 nan 0.000 0.426 82 I N 5.161 125.734 120.570 0.004 0.000 2.436 82 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 82 I C -0.808 175.307 176.117 -0.003 0.000 1.010 82 I CA -0.481 60.795 61.300 -0.039 0.000 1.098 82 I CB 1.803 39.766 38.000 -0.061 0.000 1.266 82 I HN 0.303 nan 8.210 nan 0.000 0.434 83 L N 4.789 126.017 121.223 0.008 0.000 2.317 83 L HA 0.345 4.683 4.340 -0.003 0.000 0.281 83 L C 1.075 177.940 176.870 -0.009 0.000 1.024 83 L CA -0.515 54.337 54.840 0.020 0.000 0.810 83 L CB 1.640 43.744 42.059 0.075 0.000 1.240 83 L HN 0.738 nan 8.230 nan 0.000 0.427 84 T N 2.259 116.809 114.554 -0.006 0.000 3.799 84 T HA -0.268 4.080 4.350 -0.003 0.000 0.358 84 T C 0.997 175.687 174.700 -0.017 0.000 0.759 84 T CA 1.276 63.371 62.100 -0.010 0.000 1.869 84 T CB -1.170 67.694 68.868 -0.007 0.000 1.837 84 T HN 0.895 nan 8.240 nan 0.000 0.762 85 N N -0.610 118.078 118.700 -0.020 0.000 2.708 85 N HA -0.204 4.534 4.740 -0.003 0.000 0.251 85 N C 0.300 175.791 175.510 -0.031 0.000 1.123 85 N CA 2.346 55.385 53.050 -0.019 0.000 0.739 85 N CB -0.747 37.736 38.487 -0.005 0.000 1.113 85 N HN 0.921 nan 8.380 nan 0.000 0.561 86 E N -1.382 118.781 120.200 -0.061 0.000 2.661 86 E HA 0.268 4.616 4.350 -0.003 0.000 0.202 86 E C -0.625 175.871 176.600 -0.174 0.000 0.911 86 E CA -0.074 56.278 56.400 -0.079 0.000 1.581 86 E CB 0.017 29.688 29.700 -0.048 0.000 1.667 86 E HN 0.210 nan 8.360 nan 0.000 0.911 87 L N 2.432 123.539 121.223 -0.193 0.000 2.265 87 L HA 0.574 4.912 4.340 -0.003 0.000 0.289 87 L C -1.520 175.064 176.870 -0.477 0.000 1.033 87 L CA -0.275 54.374 54.840 -0.318 0.000 0.814 87 L CB 1.015 42.964 42.059 -0.183 0.000 1.203 87 L HN 0.029 nan 8.230 nan 0.000 0.423 88 N N 4.809 122.983 118.700 -0.877 0.000 2.372 88 N HA 0.616 5.354 4.740 -0.003 0.000 0.291 88 N C -1.604 173.222 175.510 -1.141 0.000 1.024 88 N CA -0.089 52.295 53.050 -1.110 0.000 0.873 88 N CB 1.231 38.393 38.487 -2.208 0.000 1.206 88 N HN 0.326 nan 8.380 nan 0.000 0.486 89 F N 0.874 120.529 119.950 -0.491 0.000 2.493 89 F HA 0.676 5.202 4.527 -0.002 0.000 0.329 89 F C 0.009 175.644 175.800 -0.275 0.000 1.126 89 F CA -1.077 56.751 58.000 -0.287 0.000 0.937 89 F CB 1.689 40.591 39.000 -0.163 0.000 1.146 89 F HN 0.379 nan 8.300 nan 0.000 0.442 90 A N 5.331 128.077 122.820 -0.123 0.000 2.273 90 A HA 0.856 5.174 4.320 -0.003 0.000 0.315 90 A C -1.138 176.275 177.584 -0.286 0.000 1.256 90 A CA -0.530 51.204 52.037 -0.504 0.000 0.851 90 A CB 0.494 18.744 19.000 -1.251 0.000 1.172 90 A HN 0.795 nan 8.150 nan 0.000 0.508 91 L N 2.731 123.913 121.223 -0.068 0.000 2.346 91 L HA 0.739 5.077 4.340 -0.003 0.000 0.276 91 L C -0.852 176.167 176.870 0.248 0.000 1.006 91 L CA -0.976 53.932 54.840 0.114 0.000 0.817 91 L CB 2.129 44.242 42.059 0.090 0.000 1.272 91 L HN 0.393 nan 8.230 nan 0.000 0.421 92 V N 1.241 121.303 119.914 0.248 0.000 2.638 92 V HA 0.737 4.855 4.120 -0.003 0.000 0.306 92 V C 0.220 176.442 176.094 0.212 0.000 1.052 92 V CA -0.486 61.972 62.300 0.264 0.000 0.885 92 V CB 1.827 33.827 31.823 0.295 0.000 0.999 92 V HN 0.880 nan 8.190 nan 0.000 0.424 93 G N 2.301 111.222 108.800 0.202 0.000 2.489 93 G HA2 0.833 4.791 3.960 -0.003 0.000 0.327 93 G HA3 0.833 4.791 3.960 -0.003 0.000 0.327 93 G C -0.598 174.462 174.900 0.267 0.000 1.189 93 G CA -0.303 44.931 45.100 0.223 0.000 0.962 93 G HN 1.068 nan 8.290 nan 0.000 0.486 94 S N -0.809 115.029 115.700 0.229 0.000 2.537 94 S HA 0.649 5.117 4.470 -0.003 0.000 0.270 94 S C -1.526 173.010 174.600 -0.105 0.000 1.142 94 S CA -0.869 57.411 58.200 0.134 0.000 0.870 94 S CB 2.537 65.794 63.200 0.095 0.000 1.112 94 S HN 0.667 nan 8.310 nan 0.000 0.466 95 E N 0.768 120.770 120.200 -0.330 0.000 2.224 95 E HA 0.497 4.845 4.350 -0.003 0.000 0.265 95 E C -0.763 175.687 176.600 -0.249 0.000 0.878 95 E CA -0.571 55.514 56.400 -0.525 0.000 0.759 95 E CB 1.530 30.506 29.700 -1.205 0.000 1.164 95 E HN 0.718 nan 8.360 nan 0.000 0.414 96 D N 2.331 122.634 120.400 -0.163 0.000 2.433 96 D HA 0.269 4.907 4.640 -0.003 0.000 0.211 96 D C 0.682 176.937 176.300 -0.074 0.000 1.114 96 D CA 0.188 54.136 54.000 -0.086 0.000 0.837 96 D CB 0.560 41.332 40.800 -0.046 0.000 0.984 96 D HN 0.409 nan 8.370 nan 0.000 0.505 97 G N -0.245 108.496 108.800 -0.099 0.000 3.198 97 G HA2 0.334 4.292 3.960 -0.003 0.000 0.166 97 G HA3 0.334 4.292 3.960 -0.003 0.000 0.166 97 G C 0.564 175.425 174.900 -0.065 0.000 1.134 97 G CA 0.168 45.229 45.100 -0.064 0.000 0.941 97 G HN 0.134 nan 8.290 nan 0.000 0.639 98 T N -1.633 112.894 114.554 -0.044 0.000 2.969 98 T HA 0.103 4.451 4.350 -0.003 0.000 0.250 98 T C 1.413 176.103 174.700 -0.017 0.000 1.021 98 T CA 1.378 63.463 62.100 -0.025 0.000 1.003 98 T CB 0.222 69.084 68.868 -0.010 0.000 1.040 98 T HN 0.391 nan 8.240 nan 0.000 0.492 99 D N 1.745 122.130 120.400 -0.024 0.000 2.371 99 D HA -0.054 4.584 4.640 -0.003 0.000 0.221 99 D C 0.269 176.578 176.300 0.015 0.000 0.986 99 D CA 0.059 54.057 54.000 -0.003 0.000 0.899 99 D CB -0.910 39.888 40.800 -0.004 0.000 0.902 99 D HN 0.248 nan 8.370 nan 0.000 0.530 100 N N 1.358 120.053 118.700 -0.008 0.000 2.727 100 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 100 N C -0.038 175.574 175.510 0.170 0.000 1.048 100 N CA 1.197 54.293 53.050 0.076 0.000 0.714 100 N CB -1.401 37.203 38.487 0.195 0.000 0.959 100 N HN 0.628 nan 8.380 nan 0.000 0.544 101 D N -1.618 118.819 120.400 0.062 0.000 2.323 101 D HA -0.098 4.540 4.640 -0.003 0.000 0.209 101 D C 0.664 177.075 176.300 0.185 0.000 0.973 101 D CA 0.171 54.234 54.000 0.106 0.000 0.874 101 D CB -0.401 40.427 40.800 0.046 0.000 0.930 101 D HN 0.515 nan 8.370 nan 0.000 0.521 102 Y N 0.426 120.740 120.300 0.024 0.000 3.978 102 Y HA -0.296 4.253 4.550 -0.001 0.000 0.219 102 Y C 0.668 176.592 175.900 0.040 0.000 1.153 102 Y CA 0.831 58.951 58.100 0.032 0.000 1.718 102 Y CB -2.349 36.130 38.460 0.031 0.000 1.541 102 Y HN 0.354 nan 8.280 nan 0.000 0.640 103 N N -2.016 116.734 118.700 0.083 0.000 2.187 103 N HA 0.043 4.781 4.740 -0.003 0.000 0.212 103 N C 0.708 176.257 175.510 0.064 0.000 1.152 103 N CA 0.592 53.690 53.050 0.079 0.000 0.872 103 N CB 0.155 38.676 38.487 0.056 0.000 1.025 103 N HN 0.232 nan 8.380 nan 0.000 0.514 104 D N 1.087 121.505 120.400 0.030 0.000 2.117 104 D HA -0.019 4.619 4.640 -0.003 0.000 0.197 104 D C 0.193 176.532 176.300 0.064 0.000 0.987 104 D CA 1.246 55.261 54.000 0.025 0.000 0.829 104 D CB 0.112 40.901 40.800 -0.018 0.000 0.961 104 D HN 0.482 nan 8.370 nan 0.000 0.460 105 A N 0.446 123.318 122.820 0.087 0.000 2.343 105 A HA 0.544 4.862 4.320 -0.003 0.000 0.308 105 A C -0.773 176.913 177.584 0.170 0.000 1.092 105 A CA -0.551 51.566 52.037 0.133 0.000 0.751 105 A CB 1.990 21.064 19.000 0.124 0.000 1.203 105 A HN -0.079 nan 8.150 nan 0.000 0.452 106 V N 2.761 122.814 119.914 0.233 0.000 2.459 106 V HA 0.571 4.689 4.120 -0.003 0.000 0.295 106 V C -0.447 175.862 176.094 0.359 0.000 1.029 106 V CA -0.467 61.994 62.300 0.269 0.000 0.874 106 V CB 1.629 33.594 31.823 0.237 0.000 0.985 106 V HN 0.677 nan 8.190 nan 0.000 0.438 107 V N 5.230 125.326 119.914 0.304 0.000 2.588 107 V HA 0.537 4.655 4.120 -0.003 0.000 0.304 107 V C -0.448 175.823 176.094 0.295 0.000 1.042 107 V CA -0.641 61.841 62.300 0.302 0.000 0.877 107 V CB 2.107 34.090 31.823 0.267 0.000 0.996 107 V HN 0.577 nan 8.190 nan 0.000 0.425 108 V N 6.170 126.275 119.914 0.319 0.000 2.409 108 V HA 0.528 4.646 4.120 -0.003 0.000 0.291 108 V C -0.269 175.975 176.094 0.250 0.000 1.020 108 V CA -0.373 62.099 62.300 0.286 0.000 0.848 108 V CB 1.778 33.820 31.823 0.365 0.000 0.990 108 V HN 0.695 nan 8.190 nan 0.000 0.430 109 I N 6.443 127.127 120.570 0.190 0.000 2.377 109 I HA 0.499 4.667 4.170 -0.003 0.000 0.293 109 I C -0.327 175.915 176.117 0.209 0.000 0.987 109 I CA -0.302 61.138 61.300 0.233 0.000 1.185 109 I CB 1.600 39.670 38.000 0.118 0.000 1.341 109 I HN 0.771 nan 8.210 nan 0.000 0.455 110 N N 6.512 125.364 118.700 0.253 0.000 2.229 110 N HA 0.546 5.284 4.740 -0.003 0.000 0.298 110 N C -1.710 173.962 175.510 0.269 0.000 1.114 110 N CA -0.691 52.385 53.050 0.043 0.000 0.776 110 N CB 2.477 40.869 38.487 -0.159 0.000 1.501 110 N HN 0.734 nan 8.380 nan 0.000 0.474 111 W N -0.330 120.877 121.300 -0.154 0.000 3.059 111 W HA 0.638 5.296 4.660 -0.003 0.000 0.329 111 W C -3.154 173.290 176.519 -0.124 0.000 1.246 111 W CA -1.507 55.796 57.345 -0.071 0.000 1.190 111 W CB 0.335 29.802 29.460 0.011 0.000 1.423 111 W HN 0.306 nan 8.180 nan 0.000 0.571 112 P HA 0.314 nan 4.420 nan 0.000 0.274 112 P C -0.595 176.768 177.300 0.106 0.000 1.246 112 P CA -0.022 63.201 63.100 0.205 0.000 0.795 112 P CB 1.633 33.412 31.700 0.132 0.000 1.006 113 L N -0.459 120.834 121.223 0.117 0.000 2.347 113 L HA 0.753 5.092 4.340 -0.003 0.000 0.268 113 L C 1.071 177.966 176.870 0.042 0.000 1.019 113 L CA -0.415 54.463 54.840 0.064 0.000 0.806 113 L CB 0.699 42.795 42.059 0.062 0.000 1.339 113 L HN 0.764 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.816 108.800 0.026 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 114 G CA 0.000 45.112 45.100 0.019 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925