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 2py9_1_D DATA FIRST_RESID 13 DATA SEQUENCE TLTIRLLXHG KEVGSIIGKK GESVKKXREE SGARINISEG NCPERIITLA DATA SEQUENCE GPTNAIFKAF AXIIDKLEE 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 13 T HA 0.000 nan 4.350 nan 0.000 0.000 13 T C 0.000 174.702 174.700 0.004 0.000 0.000 13 T CA 0.000 62.103 62.100 0.005 0.000 0.000 13 T CB 0.000 68.872 68.868 0.006 0.000 0.000 14 L N 1.640 122.866 121.223 0.005 0.000 2.331 14 L HA 0.914 5.254 4.340 -0.000 0.000 0.268 14 L C 0.468 177.340 176.870 0.003 0.000 1.015 14 L CA -0.226 54.615 54.840 0.001 0.000 0.807 14 L CB 2.067 44.125 42.059 -0.001 0.000 1.293 14 L HN 1.003 nan 8.230 nan 0.000 0.451 15 T N 2.084 116.638 114.554 -0.000 0.000 2.881 15 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 15 T C -0.816 173.880 174.700 -0.005 0.000 0.990 15 T CA -0.212 61.888 62.100 0.001 0.000 0.976 15 T CB 0.889 69.758 68.868 0.001 0.000 0.970 15 T HN 0.445 nan 8.240 nan 0.000 0.438 16 I N 1.196 121.764 120.570 -0.004 0.000 2.646 16 I HA 0.859 5.029 4.170 -0.000 0.000 0.299 16 I C -0.692 175.425 176.117 -0.001 0.000 1.036 16 I CA -0.964 60.329 61.300 -0.013 0.000 1.074 16 I CB 1.880 39.855 38.000 -0.041 0.000 1.258 16 I HN 0.356 nan 8.210 nan 0.000 0.430 17 R N 5.419 125.916 120.500 -0.004 0.000 2.439 17 R HA 0.713 5.053 4.340 -0.000 0.000 0.310 17 R C -1.496 174.808 176.300 0.008 0.000 0.955 17 R CA -0.446 55.655 56.100 0.002 0.000 0.853 17 R CB 1.590 31.888 30.300 -0.004 0.000 1.171 17 R HN 0.684 nan 8.270 nan 0.000 0.449 18 L N 4.596 125.830 121.223 0.019 0.000 2.329 18 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 18 L C -0.379 176.488 176.870 -0.005 0.000 1.014 18 L CA -0.862 53.994 54.840 0.026 0.000 0.814 18 L CB 1.514 43.610 42.059 0.062 0.000 1.257 18 L HN 0.412 nan 8.230 nan 0.000 0.424 22 G N 1.221 110.095 108.800 0.123 0.000 2.432 22 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 22 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 22 G C 1.579 176.512 174.900 0.054 0.000 1.135 22 G CA 0.886 46.023 45.100 0.061 0.000 0.767 22 G HN 0.524 nan 8.290 nan 0.000 0.550 23 K N 0.295 120.737 120.400 0.070 0.000 2.127 23 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 23 K C 2.094 178.714 176.600 0.032 0.000 1.050 23 K CA 2.019 58.330 56.287 0.040 0.000 0.929 23 K CB -0.090 32.430 32.500 0.033 0.000 0.715 23 K HN 0.462 nan 8.250 nan 0.000 0.457 24 E N -1.065 119.163 120.200 0.047 0.000 2.481 24 E HA 0.000 4.350 4.350 -0.000 0.000 0.198 24 E C 1.248 177.853 176.600 0.009 0.000 1.027 24 E CA -0.027 56.390 56.400 0.027 0.000 0.900 24 E CB 0.828 30.552 29.700 0.040 0.000 0.993 24 E HN 0.055 nan 8.360 nan 0.000 0.482 25 V N 0.122 120.043 119.914 0.011 0.000 2.922 25 V HA 0.025 4.145 4.120 -0.000 0.000 0.242 25 V C 2.276 178.369 176.094 -0.002 0.000 1.094 25 V CA 1.313 63.614 62.300 0.002 0.000 1.106 25 V CB -0.188 31.638 31.823 0.005 0.000 0.799 25 V HN 0.381 nan 8.190 nan 0.000 0.474 26 G N 1.179 109.979 108.800 0.001 0.000 2.597 26 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.222 26 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.222 26 G C 1.792 176.688 174.900 -0.006 0.000 1.135 26 G CA 1.953 47.052 45.100 -0.002 0.000 0.759 26 G HN 0.666 nan 8.290 nan 0.000 0.595 27 S N -0.264 115.430 115.700 -0.009 0.000 2.458 27 S HA 0.192 4.662 4.470 -0.000 0.000 0.223 27 S C 2.278 176.866 174.600 -0.020 0.000 1.019 27 S CA 0.473 58.664 58.200 -0.014 0.000 0.937 27 S CB -0.115 63.075 63.200 -0.017 0.000 0.788 27 S HN 0.350 nan 8.310 nan 0.000 0.511 28 I N 1.639 122.196 120.570 -0.022 0.000 2.179 28 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 28 I C 2.309 178.415 176.117 -0.019 0.000 1.088 28 I CA 1.486 62.770 61.300 -0.026 0.000 1.357 28 I CB -0.380 37.603 38.000 -0.028 0.000 1.051 28 I HN 0.270 nan 8.210 nan 0.000 0.409 29 I N 0.352 120.914 120.570 -0.013 0.000 2.315 29 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 29 I C 1.342 177.453 176.117 -0.009 0.000 1.117 29 I CA 0.774 62.068 61.300 -0.009 0.000 1.404 29 I CB -0.964 37.033 38.000 -0.006 0.000 1.071 29 I HN 0.430 nan 8.210 nan 0.000 0.419 30 G N 1.487 110.281 108.800 -0.010 0.000 2.901 30 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.654 30 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.654 30 G C -0.295 174.601 174.900 -0.006 0.000 1.550 30 G CA -0.722 44.373 45.100 -0.009 0.000 0.978 30 G HN 0.283 nan 8.290 nan 0.000 0.566 31 K N 1.189 121.585 120.400 -0.006 0.000 2.473 31 K HA 0.026 4.346 4.320 -0.000 0.000 0.277 31 K C 1.252 177.850 176.600 -0.004 0.000 1.052 31 K CA 1.279 57.563 56.287 -0.004 0.000 1.114 31 K CB 0.140 32.638 32.500 -0.004 0.000 0.869 31 K HN 0.736 nan 8.250 nan 0.000 0.481 32 K N 0.764 121.162 120.400 -0.003 0.000 3.529 32 K HA -0.277 4.042 4.320 -0.000 0.000 0.313 32 K C 0.763 177.362 176.600 -0.003 0.000 1.316 32 K CA 0.905 57.191 56.287 -0.002 0.000 0.988 32 K CB -1.252 31.246 32.500 -0.002 0.000 1.252 32 K HN 1.117 nan 8.250 nan 0.000 0.438 33 G N 0.022 108.820 108.800 -0.003 0.000 2.159 33 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.227 33 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.227 33 G C 0.528 175.425 174.900 -0.004 0.000 0.986 33 G CA 0.596 45.694 45.100 -0.004 0.000 0.651 33 G HN 0.429 nan 8.290 nan 0.000 0.523 34 E N 0.360 120.558 120.200 -0.005 0.000 2.049 34 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 34 E C 2.625 179.221 176.600 -0.006 0.000 1.007 34 E CA 1.810 58.207 56.400 -0.005 0.000 0.809 34 E CB -0.162 29.535 29.700 -0.005 0.000 0.749 34 E HN 0.524 nan 8.360 nan 0.000 0.450 35 S N 0.040 115.734 115.700 -0.009 0.000 2.345 35 S HA -0.109 4.361 4.470 -0.000 0.000 0.219 35 S C 2.129 176.722 174.600 -0.012 0.000 1.031 35 S CA 1.090 59.282 58.200 -0.012 0.000 0.984 35 S CB -0.173 63.018 63.200 -0.015 0.000 0.874 35 S HN 0.203 nan 8.310 nan 0.000 0.451 36 V N 1.806 121.713 119.914 -0.011 0.000 2.594 36 V HA -0.095 4.025 4.120 -0.000 0.000 0.253 36 V C 2.461 178.551 176.094 -0.005 0.000 1.069 36 V CA 2.168 64.462 62.300 -0.010 0.000 1.082 36 V CB -0.675 31.143 31.823 -0.008 0.000 0.680 36 V HN 0.524 nan 8.190 nan 0.000 0.469 37 K N -0.037 120.361 120.400 -0.004 0.000 2.057 37 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 37 K C 1.307 177.906 176.600 -0.001 0.000 1.049 37 K CA 0.899 57.185 56.287 -0.002 0.000 0.931 37 K CB -0.036 32.463 32.500 -0.002 0.000 0.714 37 K HN 0.429 nan 8.250 nan 0.000 0.440 41 E N 1.568 121.773 120.200 0.008 0.000 2.023 41 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 41 E C 1.171 177.778 176.600 0.011 0.000 1.003 41 E CA 1.861 58.266 56.400 0.008 0.000 0.809 41 E CB 0.141 29.845 29.700 0.006 0.000 0.755 41 E HN 0.219 nan 8.360 nan 0.000 0.449 42 E N -1.068 119.139 120.200 0.011 0.000 2.371 42 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 42 E C 1.632 178.245 176.600 0.023 0.000 1.012 42 E CA 0.841 57.250 56.400 0.015 0.000 0.860 42 E CB 0.268 29.975 29.700 0.012 0.000 0.811 42 E HN 0.234 nan 8.360 nan 0.000 0.502 43 S N -1.868 113.847 115.700 0.024 0.000 2.497 43 S HA 0.185 4.655 4.470 -0.000 0.000 0.218 43 S C 1.674 176.298 174.600 0.039 0.000 1.023 43 S CA 0.343 58.565 58.200 0.036 0.000 0.913 43 S CB 0.738 63.960 63.200 0.037 0.000 0.800 43 S HN 0.254 nan 8.310 nan 0.000 0.505 44 G N 1.203 110.021 108.800 0.030 0.000 2.153 44 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.252 44 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.252 44 G C 0.149 175.067 174.900 0.030 0.000 0.994 44 G CA 0.121 45.238 45.100 0.028 0.000 0.698 44 G HN 1.335 nan 8.290 nan 0.000 0.521 45 A N -0.506 122.333 122.820 0.032 0.000 2.324 45 A HA 0.849 5.168 4.320 -0.000 0.000 0.330 45 A C 0.441 178.040 177.584 0.024 0.000 1.165 45 A CA -0.219 51.837 52.037 0.032 0.000 0.813 45 A CB 0.738 19.763 19.000 0.041 0.000 1.197 45 A HN 0.707 nan 8.150 nan 0.000 0.484 46 R N 1.634 122.146 120.500 0.021 0.000 2.421 46 R HA 0.391 4.731 4.340 -0.000 0.000 0.305 46 R C -1.078 175.232 176.300 0.017 0.000 1.039 46 R CA 0.449 56.558 56.100 0.016 0.000 1.003 46 R CB -0.217 30.091 30.300 0.014 0.000 0.959 46 R HN 0.613 nan 8.270 nan 0.000 0.427 47 I N 4.175 124.753 120.570 0.014 0.000 2.436 47 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 47 I C -0.359 175.763 176.117 0.009 0.000 1.010 47 I CA -0.785 60.523 61.300 0.014 0.000 1.098 47 I CB 1.876 39.883 38.000 0.013 0.000 1.266 47 I HN 0.622 nan 8.210 nan 0.000 0.434 48 N N 7.431 126.136 118.700 0.009 0.000 2.258 48 N HA 0.576 5.316 4.740 -0.000 0.000 0.299 48 N C -1.592 173.920 175.510 0.004 0.000 1.047 48 N CA -0.471 52.582 53.050 0.006 0.000 0.814 48 N CB 2.315 40.805 38.487 0.006 0.000 1.413 48 N HN 0.514 nan 8.380 nan 0.000 0.478 49 I N 2.468 123.039 120.570 0.002 0.000 2.411 49 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 49 I C 0.660 176.777 176.117 0.000 0.000 1.012 49 I CA -0.768 60.532 61.300 0.001 0.000 1.119 49 I CB 1.686 39.686 38.000 -0.001 0.000 1.261 49 I HN 0.511 nan 8.210 nan 0.000 0.448 50 S N 5.257 120.957 115.700 -0.001 0.000 2.558 50 S HA 0.041 4.511 4.470 -0.000 0.000 0.287 50 S C 0.155 174.755 174.600 0.000 0.000 1.321 50 S CA -0.583 57.617 58.200 -0.000 0.000 1.048 50 S CB 0.444 63.644 63.200 -0.002 0.000 0.844 50 S HN 0.615 nan 8.310 nan 0.000 0.512 51 E N 1.906 122.106 120.200 0.001 0.000 2.343 51 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 51 E C 1.148 177.749 176.600 0.002 0.000 1.047 51 E CA -0.346 56.055 56.400 0.001 0.000 0.874 51 E CB 0.036 29.737 29.700 0.001 0.000 1.033 51 E HN 1.046 nan 8.360 nan 0.000 0.409 52 G N 2.908 111.709 108.800 0.002 0.000 2.522 52 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.436 52 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.436 52 G C 0.602 175.505 174.900 0.005 0.000 1.353 52 G CA 0.803 45.906 45.100 0.004 0.000 0.917 52 G HN 0.831 nan 8.290 nan 0.000 0.527 53 N N -1.878 116.825 118.700 0.006 0.000 2.216 53 N HA 0.038 4.778 4.740 -0.000 0.000 0.183 53 N C 0.672 176.188 175.510 0.010 0.000 1.017 53 N CA 1.125 54.179 53.050 0.007 0.000 0.861 53 N CB 0.037 38.529 38.487 0.008 0.000 0.986 53 N HN 0.569 nan 8.380 nan 0.000 0.428 54 C N -0.782 118.526 119.300 0.013 0.000 2.712 54 C HA 0.432 4.892 4.460 -0.000 0.000 0.308 54 C C -1.941 173.064 174.990 0.026 0.000 1.201 54 C CA -1.366 57.661 59.018 0.015 0.000 1.554 54 C CB 1.545 29.291 27.740 0.010 0.000 2.117 54 C HN 0.283 nan 8.230 nan 0.000 0.480 55 P HA 0.085 nan 4.420 nan 0.000 0.249 55 P C -0.716 176.629 177.300 0.075 0.000 1.241 55 P CA 0.789 63.922 63.100 0.056 0.000 0.781 55 P CB -0.126 31.604 31.700 0.049 0.000 1.088 56 E N -0.965 119.256 120.200 0.034 0.000 2.404 56 E HA 0.427 4.777 4.350 -0.000 0.000 0.298 56 E C -0.877 175.714 176.600 -0.015 0.000 0.908 56 E CA -0.804 55.595 56.400 -0.002 0.000 0.808 56 E CB 1.502 31.202 29.700 0.000 0.000 1.380 56 E HN -0.072 nan 8.360 nan 0.000 0.392 57 R N 2.240 122.723 120.500 -0.028 0.000 2.854 57 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 57 R C -0.551 175.734 176.300 -0.026 0.000 0.996 57 R CA -0.910 55.178 56.100 -0.019 0.000 0.961 57 R CB 2.015 32.309 30.300 -0.010 0.000 1.182 57 R HN 0.491 nan 8.270 nan 0.000 0.479 58 I N 2.878 123.439 120.570 -0.015 0.000 2.406 58 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 58 I C -0.401 175.713 176.117 -0.005 0.000 0.999 58 I CA -0.493 60.799 61.300 -0.012 0.000 1.124 58 I CB 1.713 39.708 38.000 -0.010 0.000 1.289 58 I HN 0.343 nan 8.210 nan 0.000 0.441 59 I N 5.618 126.188 120.570 -0.000 0.000 2.330 59 I HA 0.245 4.414 4.170 -0.000 0.000 0.289 59 I C -0.177 175.949 176.117 0.015 0.000 1.001 59 I CA -0.279 61.025 61.300 0.008 0.000 1.193 59 I CB 1.361 39.368 38.000 0.012 0.000 1.345 59 I HN 0.485 nan 8.210 nan 0.000 0.461 60 T N 7.798 122.359 114.554 0.012 0.000 2.733 60 T HA 0.510 4.860 4.350 -0.000 0.000 0.294 60 T C -0.040 174.672 174.700 0.019 0.000 0.956 60 T CA -0.329 61.779 62.100 0.013 0.000 0.987 60 T CB 0.559 69.432 68.868 0.008 0.000 0.920 60 T HN 0.291 nan 8.240 nan 0.000 0.470 61 L N 3.044 124.282 121.223 0.024 0.000 2.322 61 L HA 0.857 5.197 4.340 -0.000 0.000 0.281 61 L C 0.120 177.003 176.870 0.022 0.000 1.014 61 L CA -0.837 54.021 54.840 0.030 0.000 0.815 61 L CB 1.434 43.521 42.059 0.046 0.000 1.247 61 L HN 0.706 nan 8.230 nan 0.000 0.421 62 A N 2.079 124.912 122.820 0.022 0.000 2.594 62 A HA 0.995 5.315 4.320 -0.000 0.000 0.291 62 A C -0.345 177.252 177.584 0.022 0.000 1.105 62 A CA -0.018 52.030 52.037 0.018 0.000 0.694 62 A CB 1.995 21.003 19.000 0.013 0.000 1.291 62 A HN 0.968 nan 8.150 nan 0.000 0.410 63 G N -0.336 108.476 108.800 0.020 0.000 2.354 63 G HA2 0.387 4.347 3.960 -0.000 0.000 0.582 63 G HA3 0.387 4.347 3.960 -0.000 0.000 0.582 63 G C -3.459 171.455 174.900 0.024 0.000 1.316 63 G CA -0.267 44.846 45.100 0.023 0.000 0.995 63 G HN 0.842 nan 8.290 nan 0.000 0.573 64 P HA 0.210 nan 4.420 nan 0.000 0.269 64 P C 1.346 178.667 177.300 0.035 0.000 1.215 64 P CA 0.562 63.676 63.100 0.023 0.000 0.780 64 P CB 0.304 32.016 31.700 0.019 0.000 0.898 65 T N 0.912 115.483 114.554 0.029 0.000 2.701 65 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 65 T C 1.377 176.128 174.700 0.085 0.000 1.032 65 T CA 2.249 64.374 62.100 0.042 0.000 1.158 65 T CB -0.821 68.056 68.868 0.015 0.000 0.854 65 T HN 0.644 nan 8.240 nan 0.000 0.463 66 N N 1.217 119.958 118.700 0.069 0.000 2.422 66 N HA 0.216 4.956 4.740 -0.000 0.000 0.181 66 N C 1.786 177.383 175.510 0.145 0.000 1.080 66 N CA 0.824 53.936 53.050 0.102 0.000 0.893 66 N CB -0.208 38.302 38.487 0.038 0.000 0.973 66 N HN 0.472 nan 8.380 nan 0.000 0.456 67 A N 1.217 124.099 122.820 0.103 0.000 1.975 67 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 67 A C 2.225 179.875 177.584 0.109 0.000 1.170 67 A CA 0.249 52.340 52.037 0.091 0.000 0.656 67 A CB -0.355 18.680 19.000 0.059 0.000 0.821 67 A HN 0.185 nan 8.150 nan 0.000 0.449 68 I N -2.069 118.571 120.570 0.116 0.000 2.406 68 I HA -0.127 4.043 4.170 -0.000 0.000 0.249 68 I C 2.218 178.422 176.117 0.145 0.000 1.122 68 I CA 0.832 62.195 61.300 0.105 0.000 1.431 68 I CB -0.198 37.843 38.000 0.070 0.000 1.087 68 I HN 0.368 nan 8.210 nan 0.000 0.424 69 F N 1.931 121.911 119.950 0.050 0.000 2.075 69 F HA -0.279 4.248 4.527 0.001 0.000 0.297 69 F C 2.551 178.444 175.800 0.156 0.000 1.113 69 F CA 1.914 59.971 58.000 0.095 0.000 1.218 69 F CB -0.243 38.788 39.000 0.053 0.000 0.984 69 F HN -0.161 nan 8.300 nan 0.000 0.472 70 K N 0.023 120.574 120.400 0.253 0.000 2.103 70 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 70 K C 2.098 178.733 176.600 0.059 0.000 1.048 70 K CA 1.323 57.700 56.287 0.149 0.000 0.930 70 K CB -0.365 32.218 32.500 0.138 0.000 0.716 70 K HN 0.301 nan 8.250 nan 0.000 0.444 71 A N 0.132 122.993 122.820 0.068 0.000 1.897 71 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 71 A C 2.026 179.624 177.584 0.024 0.000 1.181 71 A CA 1.163 53.226 52.037 0.044 0.000 0.620 71 A CB -0.749 18.288 19.000 0.063 0.000 0.821 71 A HN 0.496 nan 8.150 nan 0.000 0.443 72 F N 1.040 120.900 119.950 -0.149 0.000 2.102 72 F HA 0.152 4.678 4.527 -0.002 0.000 0.298 72 F C 1.744 177.410 175.800 -0.222 0.000 1.105 72 F CA 0.437 58.315 58.000 -0.204 0.000 1.239 72 F CB -0.362 38.445 39.000 -0.322 0.000 0.991 72 F HN 0.301 nan 8.300 nan 0.000 0.474 76 I N 1.824 122.128 120.570 -0.443 0.000 2.163 76 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 76 I C 2.007 177.995 176.117 -0.215 0.000 1.085 76 I CA 1.984 63.055 61.300 -0.382 0.000 1.347 76 I CB -0.615 37.067 38.000 -0.529 0.000 1.044 76 I HN 0.365 nan 8.210 nan 0.000 0.408 77 D N 1.167 121.458 120.400 -0.182 0.000 2.156 77 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 77 D C 2.080 178.326 176.300 -0.090 0.000 0.998 77 D CA 1.618 55.552 54.000 -0.109 0.000 0.842 77 D CB -0.197 40.551 40.800 -0.087 0.000 0.974 77 D HN -0.006 nan 8.370 nan 0.000 0.447 78 K N 0.352 120.698 120.400 -0.091 0.000 2.074 78 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 78 K C 2.225 178.785 176.600 -0.066 0.000 1.048 78 K CA 0.776 57.021 56.287 -0.069 0.000 0.926 78 K CB -0.652 31.808 32.500 -0.066 0.000 0.713 78 K HN 0.184 nan 8.250 nan 0.000 0.444 79 L N 0.450 121.621 121.223 -0.087 0.000 2.191 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 79 L C 2.190 179.025 176.870 -0.057 0.000 1.103 79 L CA 1.698 56.495 54.840 -0.072 0.000 0.769 79 L CB -0.369 41.632 42.059 -0.095 0.000 0.908 79 L HN 0.437 nan 8.230 nan 0.000 0.438 80 E N -0.406 119.757 120.200 -0.063 0.000 2.415 80 E HA -0.008 4.342 4.350 -0.000 0.000 0.197 80 E C 0.482 177.062 176.600 -0.034 0.000 1.007 80 E CA -0.302 56.070 56.400 -0.046 0.000 0.890 80 E CB 0.080 29.750 29.700 -0.049 0.000 0.891 80 E HN 0.437 nan 8.360 nan 0.000 0.496 81 E N 0.000 120.179 120.200 -0.035 0.000 2.725 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 81 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 81 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440