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 2jdy_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 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.838 117.371 114.554 -0.035 0.000 2.928 2 T HA 0.421 4.770 4.350 -0.001 0.000 0.305 2 T C -0.123 174.533 174.700 -0.075 0.000 1.035 2 T CA 0.422 62.491 62.100 -0.052 0.000 1.145 2 T CB 0.122 68.952 68.868 -0.063 0.000 0.963 2 T HN 0.513 nan 8.240 nan 0.000 0.545 3 Q N 0.622 120.374 119.800 -0.081 0.000 2.451 3 Q HA 0.539 4.879 4.340 -0.001 0.000 0.281 3 Q C 0.937 176.837 176.000 -0.166 0.000 1.099 3 Q CA -0.427 55.314 55.803 -0.103 0.000 0.806 3 Q CB 2.035 30.757 28.738 -0.027 0.000 1.419 3 Q HN 0.963 nan 8.270 nan 0.000 0.427 4 G N -0.022 108.611 108.800 -0.278 0.000 2.148 4 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.254 4 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.254 4 G C -0.201 174.325 174.900 -0.623 0.000 0.981 4 G CA 0.337 45.247 45.100 -0.316 0.000 0.670 4 G HN 0.317 nan 8.290 nan 0.000 0.528 5 V N 0.555 119.982 119.914 -0.812 0.000 2.459 5 V HA 0.827 4.947 4.120 -0.001 0.000 0.295 5 V C -0.333 175.234 176.094 -0.879 0.000 1.029 5 V CA -0.662 61.265 62.300 -0.622 0.000 0.874 5 V CB 1.326 32.975 31.823 -0.290 0.000 0.985 5 V HN 0.238 nan 8.190 nan 0.000 0.438 6 F N 0.988 120.918 119.950 -0.033 0.000 2.565 6 F HA 0.536 5.061 4.527 -0.003 0.000 0.313 6 F C 0.407 176.149 175.800 -0.098 0.000 1.091 6 F CA -0.745 57.233 58.000 -0.036 0.000 0.915 6 F CB 2.134 41.118 39.000 -0.027 0.000 1.208 6 F HN 0.251 nan 8.300 nan 0.000 0.453 7 T N 4.409 119.030 114.554 0.112 0.000 2.738 7 T HA 0.567 4.916 4.350 -0.001 0.000 0.298 7 T C -0.338 174.319 174.700 -0.073 0.000 0.962 7 T CA -0.322 61.778 62.100 0.000 0.000 0.972 7 T CB 0.230 69.108 68.868 0.017 0.000 0.928 7 T HN 0.161 nan 8.240 nan 0.000 0.474 8 L N 5.755 126.812 121.223 -0.277 0.000 2.375 8 L HA 0.521 4.861 4.340 -0.001 0.000 0.268 8 L C -1.838 174.848 176.870 -0.307 0.000 1.058 8 L CA -2.316 52.191 54.840 -0.555 0.000 0.803 8 L CB 0.241 41.708 42.059 -0.986 0.000 1.212 8 L HN 0.365 nan 8.230 nan 0.000 0.451 9 P HA 0.097 nan 4.420 nan 0.000 0.266 9 P C -0.902 176.316 177.300 -0.137 0.000 1.195 9 P CA -0.375 62.654 63.100 -0.118 0.000 0.768 9 P CB 0.442 32.117 31.700 -0.042 0.000 0.838 10 A N 3.231 126.008 122.820 -0.072 0.000 2.466 10 A HA 0.064 4.384 4.320 -0.001 0.000 0.238 10 A C 0.941 178.503 177.584 -0.037 0.000 1.074 10 A CA -0.087 51.918 52.037 -0.053 0.000 0.774 10 A CB -0.716 18.266 19.000 -0.029 0.000 1.015 10 A HN 0.719 nan 8.150 nan 0.000 0.498 11 N N -0.293 118.394 118.700 -0.022 0.000 2.727 11 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 11 N C -0.525 174.985 175.510 0.000 0.000 1.048 11 N CA 1.672 54.719 53.050 -0.005 0.000 0.714 11 N CB -1.367 37.118 38.487 -0.004 0.000 0.959 11 N HN 0.711 nan 8.380 nan 0.000 0.544 12 T N 0.666 115.219 114.554 -0.001 0.000 2.824 12 T HA 0.347 4.696 4.350 -0.001 0.000 0.282 12 T C 0.621 175.366 174.700 0.075 0.000 0.993 12 T CA -0.696 61.411 62.100 0.011 0.000 0.967 12 T CB 1.916 70.748 68.868 -0.060 0.000 0.960 12 T HN 0.031 nan 8.240 nan 0.000 0.441 13 R N 2.218 122.757 120.500 0.065 0.000 2.543 13 R HA 0.501 4.840 4.340 -0.001 0.000 0.277 13 R C -0.554 175.847 176.300 0.169 0.000 1.074 13 R CA -0.119 56.007 56.100 0.043 0.000 1.076 13 R CB 0.276 30.579 30.300 0.005 0.000 0.993 13 R HN 0.649 nan 8.270 nan 0.000 0.459 14 F N -1.901 118.053 119.950 0.006 0.000 2.613 14 F HA 0.636 5.164 4.527 0.001 0.000 0.310 14 F C -0.214 175.626 175.800 0.067 0.000 1.085 14 F CA -1.380 56.660 58.000 0.065 0.000 0.945 14 F CB 1.116 40.129 39.000 0.023 0.000 1.298 14 F HN 0.479 nan 8.300 nan 0.000 0.455 15 G N 0.921 109.861 108.800 0.234 0.000 2.377 15 G HA2 0.547 4.507 3.960 -0.001 0.000 0.299 15 G HA3 0.547 4.507 3.960 -0.001 0.000 0.299 15 G C -1.778 173.279 174.900 0.262 0.000 1.150 15 G CA -0.934 44.239 45.100 0.122 0.000 0.847 15 G HN 1.016 nan 8.290 nan 0.000 0.501 16 V N 1.584 121.608 119.914 0.183 0.000 2.638 16 V HA 0.823 4.943 4.120 -0.001 0.000 0.306 16 V C -0.583 175.588 176.094 0.129 0.000 1.052 16 V CA -0.366 62.094 62.300 0.266 0.000 0.885 16 V CB 2.214 34.279 31.823 0.403 0.000 0.999 16 V HN 0.836 nan 8.190 nan 0.000 0.424 17 T N 5.933 120.522 114.554 0.058 0.000 2.921 17 T HA 0.807 5.157 4.350 -0.001 0.000 0.297 17 T C -0.607 173.932 174.700 -0.268 0.000 1.013 17 T CA -0.085 61.885 62.100 -0.218 0.000 0.990 17 T CB 1.596 70.326 68.868 -0.230 0.000 1.023 17 T HN 1.157 nan 8.240 nan 0.000 0.447 18 A N 2.874 125.408 122.820 -0.478 0.000 2.355 18 A HA 0.906 5.225 4.320 -0.001 0.000 0.317 18 A C -1.266 176.036 177.584 -0.470 0.000 1.094 18 A CA -0.662 51.217 52.037 -0.263 0.000 0.764 18 A CB 0.662 19.667 19.000 0.007 0.000 1.230 18 A HN 0.690 nan 8.150 nan 0.000 0.448 19 F N 0.900 120.860 119.950 0.016 0.000 2.522 19 F HA 0.720 5.246 4.527 -0.001 0.000 0.324 19 F C 0.634 176.448 175.800 0.025 0.000 1.077 19 F CA -0.448 57.557 58.000 0.008 0.000 0.944 19 F CB 2.370 41.379 39.000 0.015 0.000 1.175 19 F HN 0.695 nan 8.300 nan 0.000 0.468 20 A N 1.795 124.735 122.820 0.199 0.000 2.342 20 A HA 0.692 5.011 4.320 -0.001 0.000 0.323 20 A C -0.765 176.881 177.584 0.104 0.000 1.125 20 A CA -0.671 51.441 52.037 0.125 0.000 0.785 20 A CB 0.761 19.808 19.000 0.078 0.000 1.221 20 A HN 0.801 nan 8.150 nan 0.000 0.463 21 N N 1.241 119.986 118.700 0.076 0.000 2.711 21 N HA 0.306 5.046 4.740 -0.001 0.000 0.263 21 N C -1.313 174.215 175.510 0.029 0.000 1.667 21 N CA 0.036 53.114 53.050 0.047 0.000 0.785 21 N CB 1.414 39.924 38.487 0.039 0.000 1.231 21 N HN 0.582 nan 8.380 nan 0.000 0.503 22 S N -0.953 114.763 115.700 0.027 0.000 2.552 22 S HA 0.305 4.774 4.470 -0.001 0.000 0.272 22 S C 0.386 174.995 174.600 0.015 0.000 1.150 22 S CA -0.326 57.883 58.200 0.015 0.000 0.849 22 S CB 1.251 64.459 63.200 0.013 0.000 1.113 22 S HN 0.110 nan 8.310 nan 0.000 0.458 23 S N 1.998 117.703 115.700 0.008 0.000 2.522 23 S HA 0.144 4.613 4.470 -0.001 0.000 0.227 23 S C 0.546 175.152 174.600 0.010 0.000 0.986 23 S CA 0.182 58.387 58.200 0.009 0.000 0.929 23 S CB -0.307 62.896 63.200 0.005 0.000 0.769 23 S HN 0.640 nan 8.310 nan 0.000 0.529 24 N N 2.123 120.828 118.700 0.009 0.000 2.498 24 N HA 0.196 4.936 4.740 -0.001 0.000 0.287 24 N C -0.442 175.080 175.510 0.019 0.000 1.097 24 N CA 0.134 53.191 53.050 0.011 0.000 0.973 24 N CB 0.758 39.250 38.487 0.008 0.000 1.153 24 N HN -0.027 nan 8.380 nan 0.000 0.472 25 T N 2.636 117.202 114.554 0.020 0.000 2.902 25 T HA 0.039 4.389 4.350 -0.001 0.000 0.301 25 T C 0.378 175.098 174.700 0.032 0.000 1.012 25 T CA -0.101 62.015 62.100 0.027 0.000 1.151 25 T CB 0.295 69.178 68.868 0.025 0.000 0.946 25 T HN 0.143 nan 8.240 nan 0.000 0.542 26 Q N 2.373 122.200 119.800 0.044 0.000 2.241 26 Q HA 0.365 4.705 4.340 -0.001 0.000 0.254 26 Q C -0.253 175.786 176.000 0.065 0.000 0.917 26 Q CA -0.243 55.593 55.803 0.054 0.000 0.919 26 Q CB 1.604 30.383 28.738 0.069 0.000 1.237 26 Q HN 0.552 nan 8.270 nan 0.000 0.434 27 T N 1.718 116.306 114.554 0.058 0.000 2.772 27 T HA 0.454 4.804 4.350 -0.001 0.000 0.288 27 T C -0.253 174.484 174.700 0.062 0.000 0.994 27 T CA -0.456 61.677 62.100 0.056 0.000 0.951 27 T CB 0.904 69.791 68.868 0.032 0.000 0.933 27 T HN 0.210 nan 8.240 nan 0.000 0.447 28 V N 4.528 124.491 119.914 0.082 0.000 2.384 28 V HA 0.451 4.571 4.120 -0.001 0.000 0.287 28 V C -0.264 175.803 176.094 -0.045 0.000 1.020 28 V CA -1.003 61.344 62.300 0.079 0.000 0.850 28 V CB 1.405 33.358 31.823 0.216 0.000 0.987 28 V HN 0.800 nan 8.190 nan 0.000 0.436 29 N N 2.801 121.476 118.700 -0.041 0.000 2.392 29 N HA 0.603 5.342 4.740 -0.001 0.000 0.283 29 N C -0.970 174.502 175.510 -0.063 0.000 1.003 29 N CA -0.421 52.573 53.050 -0.094 0.000 0.892 29 N CB 2.282 40.737 38.487 -0.053 0.000 1.193 29 N HN 0.454 nan 8.380 nan 0.000 0.487 30 V N 3.616 123.462 119.914 -0.114 0.000 2.347 30 V HA 0.376 4.495 4.120 -0.001 0.000 0.280 30 V C -0.250 175.845 176.094 0.001 0.000 1.021 30 V CA -0.656 61.636 62.300 -0.013 0.000 0.847 30 V CB 0.586 32.414 31.823 0.008 0.000 0.990 30 V HN 0.494 nan 8.190 nan 0.000 0.444 31 L N 5.621 126.863 121.223 0.032 0.000 2.307 31 L HA 0.673 5.012 4.340 -0.001 0.000 0.284 31 L C -0.567 176.332 176.870 0.049 0.000 1.023 31 L CA -0.736 54.118 54.840 0.023 0.000 0.810 31 L CB 1.908 43.971 42.059 0.006 0.000 1.231 31 L HN 0.322 nan 8.230 nan 0.000 0.423 32 V N 2.792 122.735 119.914 0.048 0.000 2.448 32 V HA 0.267 4.386 4.120 -0.001 0.000 0.295 32 V C 0.349 176.457 176.094 0.022 0.000 1.025 32 V CA -0.567 61.767 62.300 0.057 0.000 0.859 32 V CB 1.380 33.265 31.823 0.103 0.000 0.988 32 V HN 0.925 nan 8.190 nan 0.000 0.431 33 N N 4.926 123.630 118.700 0.006 0.000 2.727 33 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 33 N C 0.641 176.147 175.510 -0.005 0.000 1.048 33 N CA 1.124 54.172 53.050 -0.004 0.000 0.714 33 N CB -0.999 37.486 38.487 -0.003 0.000 0.959 33 N HN 0.902 nan 8.380 nan 0.000 0.544 34 N N -2.184 116.512 118.700 -0.006 0.000 2.828 34 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 34 N C -1.051 174.455 175.510 -0.008 0.000 1.044 34 N CA 1.626 54.671 53.050 -0.009 0.000 0.851 34 N CB -1.017 37.463 38.487 -0.012 0.000 1.136 34 N HN 0.779 nan 8.380 nan 0.000 0.572 35 E N 0.038 120.236 120.200 -0.005 0.000 2.288 35 E HA 0.308 4.658 4.350 -0.001 0.000 0.268 35 E C -0.508 176.086 176.600 -0.010 0.000 0.885 35 E CA -0.589 55.806 56.400 -0.008 0.000 0.767 35 E CB 1.323 31.018 29.700 -0.007 0.000 1.220 35 E HN -0.078 nan 8.360 nan 0.000 0.427 36 T N 1.640 116.182 114.554 -0.020 0.000 2.871 36 T HA 0.115 4.465 4.350 -0.001 0.000 0.296 36 T C 0.666 175.344 174.700 -0.036 0.000 0.998 36 T CA 0.313 62.392 62.100 -0.034 0.000 1.162 36 T CB 0.708 69.549 68.868 -0.044 0.000 0.947 36 T HN 0.620 nan 8.240 nan 0.000 0.536 37 A N 2.771 125.566 122.820 -0.042 0.000 2.070 37 A HA 0.741 5.061 4.320 -0.001 0.000 0.202 37 A C 0.952 178.481 177.584 -0.092 0.000 1.277 37 A CA 0.421 52.432 52.037 -0.043 0.000 0.872 37 A CB 0.466 19.466 19.000 0.000 0.000 0.933 37 A HN 0.963 nan 8.150 nan 0.000 0.475 38 A N -1.196 121.527 122.820 -0.162 0.000 2.574 38 A HA 0.659 4.978 4.320 -0.001 0.000 0.297 38 A C -0.862 176.438 177.584 -0.475 0.000 1.062 38 A CA -0.245 51.600 52.037 -0.319 0.000 0.686 38 A CB 0.979 19.737 19.000 -0.404 0.000 1.285 38 A HN 0.133 nan 8.150 nan 0.000 0.403 39 T N 1.771 116.020 114.554 -0.508 0.000 2.928 39 T HA 0.666 5.015 4.350 -0.001 0.000 0.296 39 T C -1.342 173.148 174.700 -0.350 0.000 1.000 39 T CA -0.056 61.801 62.100 -0.406 0.000 0.989 39 T CB 0.404 69.177 68.868 -0.158 0.000 1.005 39 T HN 0.377 nan 8.240 nan 0.000 0.442 40 F N 1.196 121.150 119.950 0.008 0.000 2.522 40 F HA 0.807 5.333 4.527 -0.002 0.000 0.324 40 F C 0.601 176.403 175.800 0.004 0.000 1.077 40 F CA -1.299 56.700 58.000 -0.001 0.000 0.944 40 F CB 2.124 41.120 39.000 -0.008 0.000 1.175 40 F HN 0.446 nan 8.300 nan 0.000 0.468 41 S N 0.624 116.446 115.700 0.203 0.000 2.614 41 S HA 0.861 5.330 4.470 -0.001 0.000 0.275 41 S C -0.662 173.986 174.600 0.080 0.000 1.161 41 S CA -0.107 58.160 58.200 0.111 0.000 0.969 41 S CB 1.186 64.429 63.200 0.072 0.000 1.059 41 S HN 1.250 nan 8.310 nan 0.000 0.482 42 G N 2.346 111.184 108.800 0.062 0.000 2.451 42 G HA2 0.511 4.470 3.960 -0.001 0.000 0.292 42 G HA3 0.511 4.470 3.960 -0.001 0.000 0.292 42 G C -2.359 172.563 174.900 0.037 0.000 1.427 42 G CA -0.406 44.717 45.100 0.039 0.000 0.792 42 G HN 0.633 nan 8.290 nan 0.000 0.498 43 Q N -0.170 119.647 119.800 0.029 0.000 2.331 43 Q HA 0.713 5.052 4.340 -0.001 0.000 0.272 43 Q C -1.536 174.481 176.000 0.028 0.000 1.062 43 Q CA -0.672 55.148 55.803 0.029 0.000 0.806 43 Q CB 2.135 30.887 28.738 0.024 0.000 1.312 43 Q HN 1.018 nan 8.270 nan 0.000 0.431 44 S N 0.978 116.698 115.700 0.034 0.000 2.556 44 S HA 0.383 4.852 4.470 -0.001 0.000 0.280 44 S C -0.392 174.228 174.600 0.035 0.000 1.141 44 S CA 0.101 58.322 58.200 0.034 0.000 0.883 44 S CB 1.131 64.358 63.200 0.045 0.000 1.103 44 S HN 0.659 nan 8.310 nan 0.000 0.453 45 T N 0.604 115.175 114.554 0.027 0.000 3.214 45 T HA 0.356 4.705 4.350 -0.001 0.000 0.264 45 T C 0.232 174.946 174.700 0.023 0.000 1.012 45 T CA -0.198 61.916 62.100 0.023 0.000 0.901 45 T CB -0.470 68.407 68.868 0.015 0.000 1.070 45 T HN 0.387 nan 8.240 nan 0.000 0.561 46 N N 1.508 120.227 118.700 0.031 0.000 2.536 46 N HA 0.191 4.930 4.740 -0.001 0.000 0.286 46 N C 0.016 175.554 175.510 0.046 0.000 1.577 46 N CA -0.257 52.810 53.050 0.029 0.000 0.883 46 N CB -0.357 38.143 38.487 0.023 0.000 1.390 46 N HN 0.229 nan 8.380 nan 0.000 0.491 47 N N -0.542 118.198 118.700 0.067 0.000 2.741 47 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 47 N C -0.645 174.991 175.510 0.210 0.000 1.115 47 N CA 0.835 53.955 53.050 0.118 0.000 0.724 47 N CB -1.221 37.282 38.487 0.027 0.000 1.090 47 N HN 0.478 nan 8.380 nan 0.000 0.558 48 A N -0.443 122.457 122.820 0.134 0.000 2.498 48 A HA 0.377 4.696 4.320 -0.001 0.000 0.239 48 A C 0.646 178.280 177.584 0.084 0.000 1.068 48 A CA 0.021 52.118 52.037 0.099 0.000 0.766 48 A CB 0.537 19.564 19.000 0.044 0.000 1.003 48 A HN 0.273 nan 8.150 nan 0.000 0.497 49 V N 4.371 124.283 119.914 -0.003 0.000 2.446 49 V HA 0.020 4.140 4.120 -0.001 0.000 0.276 49 V C 1.330 177.303 176.094 -0.202 0.000 1.030 49 V CA 0.972 63.136 62.300 -0.228 0.000 1.033 49 V CB -0.011 31.642 31.823 -0.283 0.000 0.993 49 V HN 0.795 nan 8.190 nan 0.000 0.477 50 I N 2.051 122.482 120.570 -0.231 0.000 3.860 50 I HA 0.623 4.793 4.170 -0.001 0.000 0.319 50 I C 0.805 176.731 176.117 -0.319 0.000 1.279 50 I CA 0.313 61.511 61.300 -0.170 0.000 1.220 50 I CB 0.332 38.302 38.000 -0.049 0.000 1.027 50 I HN 0.597 nan 8.210 nan 0.000 0.428 51 G N 0.052 108.460 108.800 -0.653 0.000 2.655 51 G HA2 0.482 4.441 3.960 -0.001 0.000 0.296 51 G HA3 0.482 4.441 3.960 -0.001 0.000 0.296 51 G C -1.457 172.726 174.900 -1.196 0.000 1.485 51 G CA -0.250 44.094 45.100 -1.260 0.000 0.869 51 G HN -0.004 nan 8.290 nan 0.000 0.540 52 T N -0.586 113.497 114.554 -0.784 0.000 3.041 52 T HA 0.662 5.012 4.350 -0.001 0.000 0.321 52 T C -1.553 173.071 174.700 -0.128 0.000 1.184 52 T CA -0.392 61.467 62.100 -0.402 0.000 1.050 52 T CB 1.994 70.699 68.868 -0.271 0.000 1.159 52 T HN 1.012 nan 8.240 nan 0.000 0.469 53 Q N 3.064 122.873 119.800 0.014 0.000 2.352 53 Q HA 0.588 4.928 4.340 -0.001 0.000 0.270 53 Q C -2.011 173.969 176.000 -0.033 0.000 1.006 53 Q CA -0.603 55.239 55.803 0.064 0.000 0.880 53 Q CB 1.964 30.843 28.738 0.235 0.000 1.392 53 Q HN 0.561 nan 8.270 nan 0.000 0.401 54 V N 5.395 125.257 119.914 -0.088 0.000 2.406 54 V HA 0.503 4.623 4.120 -0.001 0.000 0.272 54 V C -0.070 175.851 176.094 -0.287 0.000 1.043 54 V CA -0.201 61.991 62.300 -0.180 0.000 0.915 54 V CB 0.618 32.373 31.823 -0.113 0.000 0.988 54 V HN 0.757 nan 8.190 nan 0.000 0.466 55 L N 3.957 124.821 121.223 -0.599 0.000 2.279 55 L HA 0.649 4.988 4.340 -0.001 0.000 0.262 55 L C -0.139 176.350 176.870 -0.635 0.000 1.019 55 L CA -0.757 53.688 54.840 -0.659 0.000 0.823 55 L CB 2.086 43.629 42.059 -0.860 0.000 1.358 55 L HN 0.520 nan 8.230 nan 0.000 0.432 56 N N -0.480 118.054 118.700 -0.277 0.000 2.342 56 N HA 0.130 4.870 4.740 -0.001 0.000 0.293 56 N C 0.501 176.107 175.510 0.161 0.000 1.026 56 N CA -0.118 52.906 53.050 -0.044 0.000 0.857 56 N CB 2.078 40.545 38.487 -0.034 0.000 1.256 56 N HN 0.676 nan 8.380 nan 0.000 0.484 57 S N 1.898 117.758 115.700 0.267 0.000 2.474 57 S HA 0.080 4.550 4.470 -0.001 0.000 0.235 57 S C 1.236 175.871 174.600 0.057 0.000 0.997 57 S CA 0.638 58.948 58.200 0.184 0.000 0.949 57 S CB -0.628 62.547 63.200 -0.042 0.000 0.766 57 S HN 1.007 nan 8.310 nan 0.000 0.517 58 G N 1.471 110.294 108.800 0.039 0.000 2.641 58 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.254 58 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.254 58 G C 0.807 175.705 174.900 -0.004 0.000 1.315 58 G CA 0.812 45.920 45.100 0.013 0.000 0.907 58 G HN 1.266 nan 8.290 nan 0.000 0.572 59 S N -0.839 114.858 115.700 -0.005 0.000 2.428 59 S HA 0.010 4.480 4.470 -0.001 0.000 0.230 59 S C 2.505 177.096 174.600 -0.016 0.000 1.014 59 S CA 2.055 60.248 58.200 -0.010 0.000 0.957 59 S CB -0.325 62.871 63.200 -0.007 0.000 0.784 59 S HN 2.129 nan 8.310 nan 0.000 0.499 60 S N 0.901 116.591 115.700 -0.017 0.000 2.425 60 S HA 0.361 4.831 4.470 -0.001 0.000 0.225 60 S C 1.943 176.519 174.600 -0.040 0.000 1.024 60 S CA 0.751 58.937 58.200 -0.024 0.000 0.951 60 S CB -1.070 62.118 63.200 -0.020 0.000 0.796 60 S HN 1.436 nan 8.310 nan 0.000 0.498 61 G N 1.453 110.220 108.800 -0.055 0.000 2.189 61 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 61 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 61 G C 0.015 174.842 174.900 -0.121 0.000 0.975 61 G CA 0.682 45.718 45.100 -0.106 0.000 0.644 61 G HN 0.765 nan 8.290 nan 0.000 0.537 62 K N 0.539 120.894 120.400 -0.074 0.000 2.262 62 K HA 0.548 4.868 4.320 -0.001 0.000 0.282 62 K C -0.367 176.197 176.600 -0.059 0.000 1.066 62 K CA -0.499 55.750 56.287 -0.063 0.000 0.901 62 K CB 0.930 33.406 32.500 -0.040 0.000 1.089 62 K HN 0.029 nan 8.250 nan 0.000 0.476 63 V N 4.716 124.590 119.914 -0.066 0.000 2.540 63 V HA 0.299 4.419 4.120 -0.001 0.000 0.302 63 V C -0.666 175.451 176.094 0.038 0.000 1.035 63 V CA -0.790 61.491 62.300 -0.032 0.000 0.873 63 V CB 1.548 33.247 31.823 -0.207 0.000 0.992 63 V HN 0.814 nan 8.190 nan 0.000 0.428 64 Q N 3.210 123.036 119.800 0.044 0.000 2.323 64 Q HA 0.702 5.042 4.340 -0.001 0.000 0.271 64 Q C -1.943 174.101 176.000 0.073 0.000 1.048 64 Q CA -0.507 55.307 55.803 0.018 0.000 0.792 64 Q CB 2.475 31.198 28.738 -0.026 0.000 1.280 64 Q HN 0.566 nan 8.270 nan 0.000 0.441 65 V N 4.064 124.037 119.914 0.098 0.000 2.394 65 V HA 0.380 4.500 4.120 -0.001 0.000 0.282 65 V C -0.541 175.598 176.094 0.075 0.000 1.031 65 V CA -0.476 61.901 62.300 0.127 0.000 0.881 65 V CB 1.529 33.489 31.823 0.228 0.000 0.982 65 V HN 0.815 nan 8.190 nan 0.000 0.451 66 Q N 3.092 122.927 119.800 0.058 0.000 2.365 66 Q HA 0.792 5.132 4.340 -0.001 0.000 0.269 66 Q C -1.460 174.574 176.000 0.056 0.000 1.061 66 Q CA -0.757 55.072 55.803 0.044 0.000 0.816 66 Q CB 3.026 31.775 28.738 0.020 0.000 1.325 66 Q HN 0.549 nan 8.270 nan 0.000 0.446 67 V N 1.355 121.303 119.914 0.057 0.000 2.709 67 V HA 0.701 4.820 4.120 -0.001 0.000 0.308 67 V C -0.658 175.460 176.094 0.040 0.000 1.062 67 V CA -0.555 61.781 62.300 0.060 0.000 0.901 67 V CB 1.861 33.730 31.823 0.078 0.000 1.003 67 V HN 0.951 nan 8.190 nan 0.000 0.425 68 S N 2.883 118.603 115.700 0.034 0.000 2.607 68 S HA 0.881 5.350 4.470 -0.001 0.000 0.273 68 S C -1.370 173.243 174.600 0.021 0.000 1.148 68 S CA -0.820 57.394 58.200 0.022 0.000 0.833 68 S CB 2.182 65.392 63.200 0.016 0.000 1.130 68 S HN 0.486 nan 8.310 nan 0.000 0.470 69 V N 2.498 122.420 119.914 0.014 0.000 2.525 69 V HA 0.499 4.619 4.120 -0.001 0.000 0.299 69 V C -0.495 175.604 176.094 0.009 0.000 1.034 69 V CA -0.824 61.483 62.300 0.012 0.000 0.863 69 V CB 1.019 32.846 31.823 0.007 0.000 0.999 69 V HN 1.033 nan 8.190 nan 0.000 0.423 70 N N 4.021 122.727 118.700 0.010 0.000 2.721 70 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 70 N C 1.241 176.755 175.510 0.006 0.000 1.072 70 N CA 1.644 54.699 53.050 0.007 0.000 0.710 70 N CB -1.037 37.453 38.487 0.005 0.000 0.993 70 N HN 1.560 nan 8.380 nan 0.000 0.547 71 G N -0.629 108.176 108.800 0.007 0.000 2.234 71 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.260 71 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.260 71 G C 0.112 175.015 174.900 0.005 0.000 0.987 71 G CA 0.600 45.703 45.100 0.005 0.000 0.625 71 G HN 0.679 nan 8.290 nan 0.000 0.532 72 R N 1.613 122.117 120.500 0.005 0.000 2.234 72 R HA 0.484 4.824 4.340 -0.001 0.000 0.324 72 R C -2.427 173.877 176.300 0.007 0.000 1.054 72 R CA -1.743 54.360 56.100 0.005 0.000 0.912 72 R CB 0.687 30.988 30.300 0.003 0.000 1.030 72 R HN 0.078 nan 8.270 nan 0.000 0.455 73 P HA 0.015 nan 4.420 nan 0.000 0.267 73 P C -0.883 176.425 177.300 0.013 0.000 1.205 73 P CA 0.213 63.321 63.100 0.013 0.000 0.765 73 P CB 1.107 32.815 31.700 0.014 0.000 0.828 74 S N 1.652 117.362 115.700 0.017 0.000 2.592 74 S HA 0.112 4.582 4.470 -0.001 0.000 0.271 74 S C 0.074 174.693 174.600 0.033 0.000 1.326 74 S CA -0.294 57.911 58.200 0.008 0.000 1.024 74 S CB 0.159 63.364 63.200 0.007 0.000 0.921 74 S HN 0.463 nan 8.310 nan 0.000 0.527 75 D N 1.332 121.752 120.400 0.034 0.000 2.383 75 D HA 0.282 4.921 4.640 -0.001 0.000 0.252 75 D C -0.695 175.731 176.300 0.210 0.000 1.166 75 D CA 0.089 54.160 54.000 0.118 0.000 0.879 75 D CB 0.269 41.171 40.800 0.170 0.000 1.164 75 D HN 0.271 nan 8.370 nan 0.000 0.462 76 L N 3.336 124.670 121.223 0.185 0.000 2.331 76 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 76 L C -0.260 176.706 176.870 0.160 0.000 1.022 76 L CA -1.274 53.678 54.840 0.186 0.000 0.812 76 L CB 1.643 43.767 42.059 0.107 0.000 1.257 76 L HN 0.247 nan 8.230 nan 0.000 0.435 77 V N -0.675 119.328 119.914 0.149 0.000 2.735 77 V HA 0.949 5.069 4.120 -0.001 0.000 0.310 77 V C -0.368 175.784 176.094 0.098 0.000 1.061 77 V CA -0.430 61.896 62.300 0.044 0.000 0.913 77 V CB 1.641 33.407 31.823 -0.095 0.000 1.005 77 V HN 0.899 nan 8.190 nan 0.000 0.428 78 S N 1.780 117.534 115.700 0.090 0.000 2.565 78 S HA 1.018 5.488 4.470 -0.001 0.000 0.269 78 S C -0.614 174.096 174.600 0.184 0.000 1.153 78 S CA -0.220 58.095 58.200 0.191 0.000 0.835 78 S CB 1.637 64.973 63.200 0.227 0.000 1.122 78 S HN 2.625 nan 8.310 nan 0.000 0.462 79 A N 0.650 123.633 122.820 0.272 0.000 2.601 79 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 79 A C -1.615 176.120 177.584 0.253 0.000 1.075 79 A CA -0.689 51.485 52.037 0.229 0.000 0.671 79 A CB 1.610 20.675 19.000 0.109 0.000 1.277 79 A HN 0.960 nan 8.150 nan 0.000 0.417 80 Q N 0.277 120.200 119.800 0.205 0.000 2.342 80 Q HA 0.691 5.030 4.340 -0.001 0.000 0.267 80 Q C -1.315 174.726 176.000 0.068 0.000 1.038 80 Q CA -0.778 55.096 55.803 0.118 0.000 0.832 80 Q CB 1.991 30.835 28.738 0.176 0.000 1.323 80 Q HN 1.416 nan 8.270 nan 0.000 0.448 81 V N 1.497 121.436 119.914 0.042 0.000 2.709 81 V HA 0.675 4.795 4.120 -0.001 0.000 0.308 81 V C -0.766 175.351 176.094 0.038 0.000 1.062 81 V CA -0.782 61.542 62.300 0.039 0.000 0.901 81 V CB 1.626 33.461 31.823 0.020 0.000 1.003 81 V HN 0.752 nan 8.190 nan 0.000 0.425 82 I N 5.009 125.581 120.570 0.004 0.000 2.436 82 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 82 I C -0.604 175.512 176.117 -0.001 0.000 1.010 82 I CA -0.547 60.728 61.300 -0.041 0.000 1.098 82 I CB 1.931 39.892 38.000 -0.064 0.000 1.266 82 I HN 0.459 nan 8.210 nan 0.000 0.434 83 L N 4.888 126.120 121.223 0.014 0.000 2.309 83 L HA 0.334 4.674 4.340 -0.001 0.000 0.282 83 L C 1.122 177.988 176.870 -0.006 0.000 1.036 83 L CA -0.477 54.379 54.840 0.026 0.000 0.806 83 L CB 1.592 43.704 42.059 0.087 0.000 1.220 83 L HN 0.740 nan 8.230 nan 0.000 0.429 84 T N 2.204 116.756 114.554 -0.003 0.000 3.830 84 T HA -0.270 4.079 4.350 -0.001 0.000 0.351 84 T C 0.962 175.653 174.700 -0.016 0.000 0.758 84 T CA 1.263 63.358 62.100 -0.008 0.000 1.857 84 T CB -1.196 67.669 68.868 -0.005 0.000 1.864 84 T HN 0.894 nan 8.240 nan 0.000 0.772 85 N N -0.629 118.060 118.700 -0.019 0.000 2.708 85 N HA -0.206 4.534 4.740 -0.001 0.000 0.251 85 N C 0.284 175.774 175.510 -0.032 0.000 1.123 85 N CA 2.296 55.335 53.050 -0.020 0.000 0.739 85 N CB -0.721 37.762 38.487 -0.007 0.000 1.113 85 N HN 0.927 nan 8.380 nan 0.000 0.561 86 E N -1.342 118.821 120.200 -0.061 0.000 2.783 86 E HA 0.268 4.618 4.350 -0.001 0.000 0.205 86 E C -0.567 175.929 176.600 -0.174 0.000 0.955 86 E CA -0.104 56.248 56.400 -0.080 0.000 1.594 86 E CB -0.034 29.635 29.700 -0.051 0.000 1.686 86 E HN 0.212 nan 8.360 nan 0.000 0.902 87 L N 2.490 123.597 121.223 -0.193 0.000 2.265 87 L HA 0.536 4.875 4.340 -0.001 0.000 0.288 87 L C -1.419 175.152 176.870 -0.498 0.000 1.058 87 L CA -0.195 54.445 54.840 -0.334 0.000 0.809 87 L CB 0.936 42.867 42.059 -0.213 0.000 1.179 87 L HN 0.049 nan 8.230 nan 0.000 0.429 88 N N 4.787 122.952 118.700 -0.893 0.000 2.400 88 N HA 0.595 5.335 4.740 -0.001 0.000 0.288 88 N C -1.583 173.233 175.510 -1.155 0.000 1.024 88 N CA -0.057 52.309 53.050 -1.140 0.000 0.894 88 N CB 1.142 38.257 38.487 -2.287 0.000 1.173 88 N HN 0.332 nan 8.380 nan 0.000 0.487 89 F N 0.784 120.429 119.950 -0.508 0.000 2.518 89 F HA 0.669 5.192 4.527 -0.007 0.000 0.323 89 F C 0.022 175.649 175.800 -0.287 0.000 1.129 89 F CA -1.096 56.724 58.000 -0.301 0.000 0.920 89 F CB 1.705 40.605 39.000 -0.167 0.000 1.160 89 F HN 0.369 nan 8.300 nan 0.000 0.440 90 A N 5.244 127.994 122.820 -0.116 0.000 2.287 90 A HA 0.858 5.177 4.320 -0.001 0.000 0.317 90 A C -1.124 176.304 177.584 -0.260 0.000 1.220 90 A CA -0.522 51.226 52.037 -0.482 0.000 0.835 90 A CB 0.511 18.774 19.000 -1.227 0.000 1.180 90 A HN 0.802 nan 8.150 nan 0.000 0.500 91 L N 2.729 123.923 121.223 -0.048 0.000 2.346 91 L HA 0.741 5.081 4.340 -0.001 0.000 0.276 91 L C -0.849 176.169 176.870 0.246 0.000 1.006 91 L CA -0.931 53.977 54.840 0.115 0.000 0.817 91 L CB 2.170 44.281 42.059 0.087 0.000 1.272 91 L HN 0.403 nan 8.230 nan 0.000 0.421 92 V N 1.196 121.255 119.914 0.242 0.000 2.686 92 V HA 0.763 4.883 4.120 -0.001 0.000 0.306 92 V C 0.156 176.375 176.094 0.209 0.000 1.065 92 V CA -0.491 61.966 62.300 0.261 0.000 0.894 92 V CB 1.865 33.870 31.823 0.304 0.000 1.004 92 V HN 0.873 nan 8.190 nan 0.000 0.424 93 G N 2.190 111.110 108.800 0.200 0.000 2.511 93 G HA2 0.842 4.802 3.960 -0.001 0.000 0.318 93 G HA3 0.842 4.802 3.960 -0.001 0.000 0.318 93 G C -0.657 174.396 174.900 0.255 0.000 1.210 93 G CA -0.353 44.878 45.100 0.217 0.000 0.969 93 G HN 1.043 nan 8.290 nan 0.000 0.484 94 S N -0.852 114.976 115.700 0.213 0.000 2.541 94 S HA 0.658 5.127 4.470 -0.001 0.000 0.271 94 S C -1.463 173.082 174.600 -0.091 0.000 1.133 94 S CA -0.876 57.401 58.200 0.129 0.000 0.876 94 S CB 2.526 65.783 63.200 0.094 0.000 1.105 94 S HN 0.656 nan 8.310 nan 0.000 0.470 95 E N 0.918 120.936 120.200 -0.303 0.000 2.191 95 E HA 0.458 4.808 4.350 -0.001 0.000 0.263 95 E C -0.650 175.809 176.600 -0.235 0.000 0.881 95 E CA -0.582 55.513 56.400 -0.509 0.000 0.757 95 E CB 1.355 30.343 29.700 -1.186 0.000 1.147 95 E HN 0.695 nan 8.360 nan 0.000 0.414 96 D N 2.507 122.814 120.400 -0.155 0.000 2.398 96 D HA 0.243 4.883 4.640 -0.001 0.000 0.210 96 D C 0.636 176.894 176.300 -0.071 0.000 1.094 96 D CA 0.112 54.063 54.000 -0.081 0.000 0.839 96 D CB 0.472 41.247 40.800 -0.042 0.000 0.963 96 D HN 0.398 nan 8.370 nan 0.000 0.506 97 G N -0.316 108.425 108.800 -0.097 0.000 3.039 97 G HA2 0.375 4.334 3.960 -0.001 0.000 0.202 97 G HA3 0.375 4.334 3.960 -0.001 0.000 0.202 97 G C 0.441 175.301 174.900 -0.067 0.000 1.151 97 G CA 0.146 45.207 45.100 -0.066 0.000 0.836 97 G HN 0.110 nan 8.290 nan 0.000 0.598 98 T N -1.964 112.561 114.554 -0.047 0.000 2.959 98 T HA 0.124 4.474 4.350 -0.001 0.000 0.254 98 T C 1.192 175.881 174.700 -0.019 0.000 1.003 98 T CA 1.247 63.330 62.100 -0.027 0.000 0.950 98 T CB 0.348 69.208 68.868 -0.012 0.000 1.090 98 T HN 0.404 nan 8.240 nan 0.000 0.503 99 D N 1.524 121.907 120.400 -0.029 0.000 2.355 99 D HA -0.015 4.624 4.640 -0.001 0.000 0.218 99 D C 0.290 176.597 176.300 0.012 0.000 1.004 99 D CA -0.050 53.946 54.000 -0.007 0.000 0.880 99 D CB -0.779 40.016 40.800 -0.008 0.000 0.911 99 D HN 0.214 nan 8.370 nan 0.000 0.528 100 N N 1.511 120.201 118.700 -0.017 0.000 2.721 100 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 100 N C 0.053 175.673 175.510 0.182 0.000 1.072 100 N CA 1.205 54.300 53.050 0.074 0.000 0.710 100 N CB -1.449 37.169 38.487 0.217 0.000 0.993 100 N HN 0.617 nan 8.380 nan 0.000 0.547 101 D N -1.492 118.942 120.400 0.057 0.000 2.323 101 D HA -0.116 4.524 4.640 -0.001 0.000 0.209 101 D C 0.673 177.078 176.300 0.176 0.000 0.973 101 D CA 0.253 54.313 54.000 0.101 0.000 0.874 101 D CB -0.394 40.430 40.800 0.040 0.000 0.930 101 D HN 0.518 nan 8.370 nan 0.000 0.521 102 Y N 0.305 120.617 120.300 0.020 0.000 4.079 102 Y HA -0.294 4.256 4.550 0.001 0.000 0.223 102 Y C 0.666 176.588 175.900 0.035 0.000 1.155 102 Y CA 0.860 58.977 58.100 0.029 0.000 1.805 102 Y CB -2.378 36.098 38.460 0.027 0.000 1.571 102 Y HN 0.373 nan 8.280 nan 0.000 0.654 103 N N -2.088 116.660 118.700 0.080 0.000 2.177 103 N HA 0.053 4.793 4.740 -0.001 0.000 0.218 103 N C 0.678 176.224 175.510 0.060 0.000 1.182 103 N CA 0.555 53.649 53.050 0.074 0.000 0.882 103 N CB 0.165 38.679 38.487 0.046 0.000 1.052 103 N HN 0.222 nan 8.380 nan 0.000 0.519 104 D N 1.142 121.559 120.400 0.028 0.000 2.117 104 D HA -0.022 4.617 4.640 -0.001 0.000 0.197 104 D C 0.199 176.537 176.300 0.063 0.000 0.987 104 D CA 1.262 55.276 54.000 0.023 0.000 0.829 104 D CB 0.130 40.919 40.800 -0.019 0.000 0.961 104 D HN 0.482 nan 8.370 nan 0.000 0.460 105 A N 0.534 123.405 122.820 0.085 0.000 2.343 105 A HA 0.536 4.855 4.320 -0.001 0.000 0.308 105 A C -0.754 176.931 177.584 0.168 0.000 1.092 105 A CA -0.545 51.570 52.037 0.130 0.000 0.751 105 A CB 1.976 21.050 19.000 0.123 0.000 1.203 105 A HN -0.075 nan 8.150 nan 0.000 0.452 106 V N 2.865 122.916 119.914 0.228 0.000 2.459 106 V HA 0.557 4.677 4.120 -0.001 0.000 0.295 106 V C -0.431 175.870 176.094 0.345 0.000 1.029 106 V CA -0.446 62.013 62.300 0.264 0.000 0.874 106 V CB 1.643 33.602 31.823 0.226 0.000 0.985 106 V HN 0.673 nan 8.190 nan 0.000 0.438 107 V N 5.353 125.441 119.914 0.290 0.000 2.531 107 V HA 0.540 4.659 4.120 -0.001 0.000 0.301 107 V C -0.467 175.790 176.094 0.271 0.000 1.034 107 V CA -0.613 61.854 62.300 0.278 0.000 0.865 107 V CB 2.120 34.101 31.823 0.264 0.000 0.995 107 V HN 0.577 nan 8.190 nan 0.000 0.424 108 V N 6.277 126.358 119.914 0.278 0.000 2.409 108 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 108 V C -0.338 175.894 176.094 0.229 0.000 1.020 108 V CA -0.374 62.083 62.300 0.260 0.000 0.848 108 V CB 1.819 33.846 31.823 0.340 0.000 0.990 108 V HN 0.698 nan 8.190 nan 0.000 0.430 109 I N 6.350 127.029 120.570 0.182 0.000 2.404 109 I HA 0.505 4.674 4.170 -0.001 0.000 0.293 109 I C -0.447 175.792 176.117 0.203 0.000 0.992 109 I CA -0.342 61.092 61.300 0.222 0.000 1.149 109 I CB 1.720 39.786 38.000 0.111 0.000 1.315 109 I HN 0.759 nan 8.210 nan 0.000 0.446 110 N N 6.740 125.586 118.700 0.243 0.000 2.225 110 N HA 0.522 5.262 4.740 -0.001 0.000 0.298 110 N C -1.689 173.965 175.510 0.240 0.000 1.076 110 N CA -0.688 52.376 53.050 0.024 0.000 0.792 110 N CB 2.299 40.702 38.487 -0.140 0.000 1.498 110 N HN 0.730 nan 8.380 nan 0.000 0.474 111 W N 0.191 121.391 121.300 -0.165 0.000 3.066 111 W HA 0.665 5.328 4.660 0.006 0.000 0.330 111 W C -3.126 173.309 176.519 -0.140 0.000 1.253 111 W CA -1.595 55.700 57.345 -0.083 0.000 1.187 111 W CB 0.509 29.970 29.460 0.002 0.000 1.434 111 W HN 0.292 nan 8.180 nan 0.000 0.572 112 P HA 0.292 nan 4.420 nan 0.000 0.274 112 P C -0.565 176.795 177.300 0.100 0.000 1.246 112 P CA -0.026 63.194 63.100 0.201 0.000 0.795 112 P CB 1.702 33.481 31.700 0.132 0.000 1.006 113 L N -0.386 120.904 121.223 0.111 0.000 2.397 113 L HA 0.740 5.080 4.340 -0.001 0.000 0.266 113 L C 1.122 178.015 176.870 0.038 0.000 1.040 113 L CA -0.414 54.462 54.840 0.060 0.000 0.800 113 L CB 0.488 42.581 42.059 0.057 0.000 1.324 113 L HN 0.752 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.814 108.800 0.023 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 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925