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_B 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 0.000 174.671 174.700 -0.049 0.000 0.000 13 T CA 0.000 62.073 62.100 -0.044 0.000 0.000 13 T CB 0.000 68.849 68.868 -0.032 0.000 0.000 14 L N 3.207 124.395 121.223 -0.058 0.000 2.341 14 L HA 0.797 5.137 4.340 0.000 0.000 0.267 14 L C 0.170 177.011 176.870 -0.047 0.000 1.009 14 L CA -0.473 54.330 54.840 -0.061 0.000 0.819 14 L CB 2.114 44.118 42.059 -0.092 0.000 1.323 14 L HN 0.892 nan 8.230 nan 0.000 0.425 15 T N 3.362 117.892 114.554 -0.040 0.000 2.864 15 T HA 0.620 4.971 4.350 0.000 0.000 0.299 15 T C -0.268 174.416 174.700 -0.027 0.000 1.011 15 T CA -0.271 61.813 62.100 -0.027 0.000 0.975 15 T CB 1.078 69.934 68.868 -0.020 0.000 0.962 15 T HN 0.457 nan 8.240 nan 0.000 0.448 16 I N 0.333 120.891 120.570 -0.020 0.000 2.530 16 I HA 0.820 4.990 4.170 0.000 0.000 0.297 16 I C -0.547 175.573 176.117 0.005 0.000 1.011 16 I CA -1.197 60.093 61.300 -0.017 0.000 1.107 16 I CB 1.651 39.629 38.000 -0.037 0.000 1.285 16 I HN 0.266 nan 8.210 nan 0.000 0.436 17 R N 5.680 126.184 120.500 0.005 0.000 2.393 17 R HA 0.713 5.053 4.340 0.000 0.000 0.310 17 R C -1.208 175.107 176.300 0.027 0.000 0.968 17 R CA -0.533 55.576 56.100 0.015 0.000 0.867 17 R CB 1.724 32.027 30.300 0.005 0.000 1.124 17 R HN 0.621 nan 8.270 nan 0.000 0.450 18 L N 3.871 125.118 121.223 0.041 0.000 2.317 18 L HA 0.479 4.820 4.340 0.000 0.000 0.281 18 L C -0.484 176.393 176.870 0.012 0.000 1.024 18 L CA -0.922 53.947 54.840 0.049 0.000 0.810 18 L CB 1.310 43.422 42.059 0.089 0.000 1.240 18 L HN 0.379 nan 8.230 nan 0.000 0.427 22 G N 1.007 109.884 108.800 0.129 0.000 2.443 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 22 G C 1.485 176.416 174.900 0.052 0.000 1.131 22 G CA 0.869 46.009 45.100 0.067 0.000 0.775 22 G HN 0.457 nan 8.290 nan 0.000 0.547 23 K N 0.650 121.084 120.400 0.056 0.000 2.155 23 K HA -0.037 4.283 4.320 0.000 0.000 0.203 23 K C 2.392 179.013 176.600 0.035 0.000 1.052 23 K CA 1.171 57.477 56.287 0.032 0.000 0.948 23 K CB -0.055 32.454 32.500 0.015 0.000 0.728 23 K HN 0.466 nan 8.250 nan 0.000 0.448 24 E N 0.095 120.330 120.200 0.059 0.000 2.077 24 E HA -0.160 4.190 4.350 0.000 0.000 0.193 24 E C 1.956 178.572 176.600 0.028 0.000 0.989 24 E CA 1.284 57.711 56.400 0.045 0.000 0.800 24 E CB -0.132 29.606 29.700 0.063 0.000 0.746 24 E HN 0.064 nan 8.360 nan 0.000 0.452 25 V N 1.814 121.747 119.914 0.031 0.000 2.407 25 V HA -0.218 3.902 4.120 0.000 0.000 0.248 25 V C 2.466 178.568 176.094 0.014 0.000 1.055 25 V CA 1.945 64.256 62.300 0.019 0.000 1.049 25 V CB -1.264 30.571 31.823 0.020 0.000 0.662 25 V HN 0.438 nan 8.190 nan 0.000 0.455 26 G N 0.754 109.563 108.800 0.015 0.000 2.681 26 G HA2 -0.420 3.541 3.960 0.000 0.000 0.220 26 G HA3 -0.420 3.541 3.960 0.000 0.000 0.220 26 G C 1.852 176.755 174.900 0.006 0.000 1.210 26 G CA 1.939 47.044 45.100 0.010 0.000 0.783 26 G HN 0.690 nan 8.290 nan 0.000 0.609 27 S N 0.216 115.918 115.700 0.004 0.000 2.469 27 S HA 0.015 4.485 4.470 0.000 0.000 0.238 27 S C 2.296 176.894 174.600 -0.003 0.000 0.998 27 S CA 1.221 59.421 58.200 -0.001 0.000 0.957 27 S CB -0.261 62.937 63.200 -0.004 0.000 0.764 27 S HN 0.319 nan 8.310 nan 0.000 0.514 28 I N 0.823 121.392 120.570 -0.001 0.000 2.353 28 I HA -0.005 4.166 4.170 0.000 0.000 0.248 28 I C 2.291 178.409 176.117 0.000 0.000 1.119 28 I CA 1.019 62.317 61.300 -0.003 0.000 1.417 28 I CB -0.181 37.818 38.000 -0.002 0.000 1.078 28 I HN 0.302 nan 8.210 nan 0.000 0.421 29 I N -0.283 120.289 120.570 0.003 0.000 2.235 29 I HA 0.062 4.232 4.170 0.000 0.000 0.241 29 I C 1.216 177.334 176.117 0.002 0.000 1.085 29 I CA 0.785 62.087 61.300 0.004 0.000 1.378 29 I CB -0.541 37.462 38.000 0.005 0.000 1.076 29 I HN 0.372 nan 8.210 nan 0.000 0.415 30 G N 1.123 109.924 108.800 0.002 0.000 2.730 30 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 30 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 30 G C -0.431 174.470 174.900 0.001 0.000 1.343 30 G CA -0.823 44.277 45.100 0.001 0.000 0.826 30 G HN 0.204 nan 8.290 nan 0.000 0.582 31 K N 1.008 121.409 120.400 0.001 0.000 2.367 31 K HA 0.147 4.467 4.320 0.000 0.000 0.275 31 K C 0.918 177.519 176.600 0.001 0.000 1.125 31 K CA 1.170 57.458 56.287 0.001 0.000 1.133 31 K CB -0.040 32.460 32.500 0.000 0.000 0.875 31 K HN 0.691 nan 8.250 nan 0.000 0.467 32 K N 1.431 121.832 120.400 0.002 0.000 3.281 32 K HA -0.210 4.110 4.320 0.000 0.000 0.295 32 K C 0.523 177.124 176.600 0.003 0.000 1.233 32 K CA 0.578 56.867 56.287 0.002 0.000 0.866 32 K CB -1.562 30.939 32.500 0.002 0.000 1.265 32 K HN 1.100 nan 8.250 nan 0.000 0.482 33 G N 0.084 108.886 108.800 0.003 0.000 2.198 33 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 33 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 33 G C 0.546 175.448 174.900 0.003 0.000 1.025 33 G CA 0.836 45.938 45.100 0.004 0.000 0.769 33 G HN 0.431 nan 8.290 nan 0.000 0.507 34 E N 0.970 121.172 120.200 0.002 0.000 2.077 34 E HA -0.077 4.273 4.350 0.000 0.000 0.193 34 E C 2.735 179.337 176.600 0.002 0.000 0.989 34 E CA 1.979 58.380 56.400 0.002 0.000 0.800 34 E CB -0.379 29.321 29.700 0.001 0.000 0.746 34 E HN 0.777 nan 8.360 nan 0.000 0.452 35 S N -0.572 115.128 115.700 0.001 0.000 2.345 35 S HA -0.117 4.353 4.470 0.000 0.000 0.220 35 S C 2.199 176.801 174.600 0.003 0.000 1.031 35 S CA 1.337 59.538 58.200 0.001 0.000 0.996 35 S CB -0.717 62.482 63.200 -0.002 0.000 0.882 35 S HN 0.159 nan 8.310 nan 0.000 0.445 36 V N 2.294 122.211 119.914 0.004 0.000 2.720 36 V HA -0.092 4.028 4.120 0.000 0.000 0.256 36 V C 2.611 178.709 176.094 0.008 0.000 1.082 36 V CA 2.213 64.517 62.300 0.007 0.000 1.101 36 V CB -0.812 31.016 31.823 0.008 0.000 0.693 36 V HN 0.660 nan 8.190 nan 0.000 0.479 37 K N 0.434 120.838 120.400 0.007 0.000 2.057 37 K HA -0.140 4.180 4.320 0.000 0.000 0.206 37 K C 1.462 178.067 176.600 0.008 0.000 1.050 37 K CA 0.849 57.140 56.287 0.007 0.000 0.935 37 K CB -0.086 32.417 32.500 0.005 0.000 0.715 37 K HN 0.458 nan 8.250 nan 0.000 0.439 41 E N 1.620 121.828 120.200 0.013 0.000 2.072 41 E HA -0.130 4.221 4.350 0.000 0.000 0.191 41 E C 1.250 177.859 176.600 0.015 0.000 0.985 41 E CA 1.479 57.886 56.400 0.012 0.000 0.801 41 E CB 0.225 29.930 29.700 0.010 0.000 0.750 41 E HN 0.282 nan 8.360 nan 0.000 0.452 42 E N -0.387 119.824 120.200 0.017 0.000 2.170 42 E HA -0.074 4.276 4.350 0.000 0.000 0.191 42 E C 2.071 178.688 176.600 0.028 0.000 0.981 42 E CA 0.988 57.400 56.400 0.021 0.000 0.830 42 E CB 0.221 29.933 29.700 0.020 0.000 0.775 42 E HN 0.176 nan 8.360 nan 0.000 0.470 43 S N -0.497 115.222 115.700 0.032 0.000 2.446 43 S HA 0.083 4.553 4.470 0.000 0.000 0.225 43 S C 1.858 176.477 174.600 0.032 0.000 1.016 43 S CA 0.483 58.709 58.200 0.043 0.000 0.943 43 S CB 0.150 63.382 63.200 0.054 0.000 0.786 43 S HN 0.324 nan 8.310 nan 0.000 0.508 44 G N 1.377 110.191 108.800 0.023 0.000 2.180 44 G HA2 -0.153 3.807 3.960 0.000 0.000 0.263 44 G HA3 -0.153 3.807 3.960 0.000 0.000 0.263 44 G C 0.256 175.164 174.900 0.013 0.000 0.989 44 G CA 0.300 45.409 45.100 0.016 0.000 0.692 44 G HN 1.262 nan 8.290 nan 0.000 0.526 45 A N -0.678 122.154 122.820 0.020 0.000 2.286 45 A HA 0.818 5.138 4.320 0.000 0.000 0.286 45 A C 0.633 178.226 177.584 0.015 0.000 1.097 45 A CA -0.256 51.791 52.037 0.016 0.000 0.821 45 A CB 0.511 19.528 19.000 0.028 0.000 1.076 45 A HN 0.469 nan 8.150 nan 0.000 0.490 46 R N 0.216 120.722 120.500 0.010 0.000 2.298 46 R HA 0.499 4.839 4.340 0.000 0.000 0.310 46 R C -0.981 175.328 176.300 0.015 0.000 1.068 46 R CA 0.308 56.414 56.100 0.010 0.000 0.957 46 R CB 0.367 30.670 30.300 0.005 0.000 1.003 46 R HN 0.629 nan 8.270 nan 0.000 0.454 47 I N 3.119 123.699 120.570 0.017 0.000 2.436 47 I HA 0.298 4.468 4.170 0.000 0.000 0.289 47 I C -0.463 175.663 176.117 0.016 0.000 1.010 47 I CA -0.759 60.554 61.300 0.021 0.000 1.098 47 I CB 1.747 39.762 38.000 0.024 0.000 1.266 47 I HN 0.545 nan 8.210 nan 0.000 0.434 48 N N 7.878 126.587 118.700 0.015 0.000 2.258 48 N HA 0.534 5.274 4.740 0.000 0.000 0.299 48 N C -1.588 173.930 175.510 0.013 0.000 1.047 48 N CA -0.440 52.617 53.050 0.012 0.000 0.814 48 N CB 2.282 40.774 38.487 0.009 0.000 1.413 48 N HN 0.523 nan 8.380 nan 0.000 0.478 49 I N 2.349 122.926 120.570 0.011 0.000 2.362 49 I HA 0.148 4.318 4.170 0.000 0.000 0.289 49 I C 0.865 176.987 176.117 0.008 0.000 0.994 49 I CA -0.776 60.531 61.300 0.011 0.000 1.158 49 I CB 1.637 39.644 38.000 0.011 0.000 1.315 49 I HN 0.529 nan 8.210 nan 0.000 0.451 50 S N 3.991 119.695 115.700 0.007 0.000 2.566 50 S HA 0.092 4.562 4.470 0.000 0.000 0.280 50 S C 0.036 174.640 174.600 0.007 0.000 1.343 50 S CA -0.569 57.635 58.200 0.006 0.000 1.036 50 S CB 1.011 64.213 63.200 0.005 0.000 0.866 50 S HN 0.513 nan 8.310 nan 0.000 0.526 51 E N 0.918 121.121 120.200 0.006 0.000 2.344 51 E HA 0.567 4.917 4.350 0.000 0.000 0.270 51 E C 0.630 177.234 176.600 0.007 0.000 1.021 51 E CA 1.192 57.596 56.400 0.006 0.000 0.887 51 E CB 0.451 30.154 29.700 0.005 0.000 0.997 51 E HN 1.075 nan 8.360 nan 0.000 0.429 52 G N 3.264 112.069 108.800 0.008 0.000 2.346 52 G HA2 -0.118 3.842 3.960 0.000 0.000 0.294 52 G HA3 -0.118 3.842 3.960 0.000 0.000 0.294 52 G C -0.544 174.361 174.900 0.010 0.000 1.294 52 G CA -0.547 44.558 45.100 0.008 0.000 0.962 52 G HN 0.535 nan 8.290 nan 0.000 0.508 53 N N -0.512 118.194 118.700 0.010 0.000 2.535 53 N HA 0.286 5.026 4.740 0.000 0.000 0.294 53 N C -0.039 175.480 175.510 0.015 0.000 1.408 53 N CA -0.267 52.790 53.050 0.012 0.000 0.927 53 N CB 0.207 38.700 38.487 0.010 0.000 1.276 53 N HN 0.698 nan 8.380 nan 0.000 0.505 54 C N 1.284 120.593 119.300 0.016 0.000 2.576 54 C HA 0.322 4.782 4.460 0.000 0.000 0.401 54 C C -0.864 174.141 174.990 0.026 0.000 1.314 54 C CA -1.620 57.408 59.018 0.018 0.000 1.855 54 C CB 0.550 28.299 27.740 0.014 0.000 2.537 54 C HN 0.437 nan 8.230 nan 0.000 0.578 55 P HA -0.058 nan 4.420 nan 0.000 0.220 55 P C -0.171 177.171 177.300 0.069 0.000 1.148 55 P CA 1.213 64.343 63.100 0.050 0.000 0.803 55 P CB 0.118 31.847 31.700 0.049 0.000 0.782 56 E N 0.394 120.623 120.200 0.047 0.000 2.101 56 E HA 0.270 4.620 4.350 0.000 0.000 0.260 56 E C -0.537 176.064 176.600 0.001 0.000 0.897 56 E CA -0.493 55.923 56.400 0.026 0.000 0.744 56 E CB 0.294 30.007 29.700 0.022 0.000 1.140 56 E HN -0.012 nan 8.360 nan 0.000 0.419 57 R N 3.797 124.292 120.500 -0.009 0.000 2.670 57 R HA 0.565 4.906 4.340 0.000 0.000 0.289 57 R C -0.412 175.881 176.300 -0.011 0.000 0.965 57 R CA -0.894 55.203 56.100 -0.004 0.000 0.899 57 R CB 1.745 32.049 30.300 0.007 0.000 1.173 57 R HN 0.448 nan 8.270 nan 0.000 0.456 58 I N 3.548 124.115 120.570 -0.004 0.000 2.336 58 I HA 0.361 4.531 4.170 0.000 0.000 0.292 58 I C -0.127 175.993 176.117 0.006 0.000 0.991 58 I CA -0.573 60.726 61.300 -0.002 0.000 1.227 58 I CB 1.308 39.307 38.000 -0.002 0.000 1.366 58 I HN 0.373 nan 8.210 nan 0.000 0.466 59 I N 5.520 126.098 120.570 0.013 0.000 2.355 59 I HA 0.253 4.424 4.170 0.000 0.000 0.288 59 I C -0.227 175.907 176.117 0.028 0.000 0.999 59 I CA -0.316 60.997 61.300 0.022 0.000 1.163 59 I CB 1.665 39.683 38.000 0.031 0.000 1.316 59 I HN 0.509 nan 8.210 nan 0.000 0.454 60 T N 7.530 122.097 114.554 0.023 0.000 2.744 60 T HA 0.539 4.889 4.350 0.000 0.000 0.291 60 T C -0.114 174.601 174.700 0.026 0.000 0.957 60 T CA -0.394 61.718 62.100 0.020 0.000 1.002 60 T CB 0.690 69.565 68.868 0.011 0.000 0.919 60 T HN 0.283 nan 8.240 nan 0.000 0.468 61 L N 2.877 124.118 121.223 0.030 0.000 2.313 61 L HA 0.821 5.162 4.340 0.000 0.000 0.283 61 L C 0.028 176.904 176.870 0.010 0.000 1.013 61 L CA -0.949 53.910 54.840 0.033 0.000 0.816 61 L CB 1.447 43.542 42.059 0.060 0.000 1.236 61 L HN 0.702 nan 8.230 nan 0.000 0.419 62 A N 2.334 125.156 122.820 0.003 0.000 2.486 62 A HA 0.992 5.312 4.320 0.000 0.000 0.300 62 A C -0.254 177.321 177.584 -0.015 0.000 1.048 62 A CA 0.000 52.031 52.037 -0.010 0.000 0.696 62 A CB 2.017 21.013 19.000 -0.007 0.000 1.278 62 A HN 0.909 nan 8.150 nan 0.000 0.405 63 G N 0.793 109.576 108.800 -0.028 0.000 2.369 63 G HA2 0.419 4.379 3.960 0.000 0.000 0.307 63 G HA3 0.419 4.379 3.960 0.000 0.000 0.307 63 G C -3.593 171.275 174.900 -0.054 0.000 1.327 63 G CA -0.576 44.505 45.100 -0.032 0.000 0.963 63 G HN 0.662 nan 8.290 nan 0.000 0.590 64 P HA 0.256 nan 4.420 nan 0.000 0.270 64 P C 1.354 178.576 177.300 -0.129 0.000 1.223 64 P CA 0.326 63.379 63.100 -0.077 0.000 0.785 64 P CB 0.365 32.031 31.700 -0.056 0.000 0.923 65 T N 1.038 115.482 114.554 -0.183 0.000 2.653 65 T HA -0.290 4.060 4.350 0.000 0.000 0.267 65 T C 1.480 175.930 174.700 -0.417 0.000 1.037 65 T CA 2.531 64.418 62.100 -0.354 0.000 1.159 65 T CB -1.231 67.431 68.868 -0.343 0.000 0.859 65 T HN 0.728 nan 8.240 nan 0.000 0.449 66 N N 1.364 119.945 118.700 -0.200 0.000 2.270 66 N HA 0.067 4.807 4.740 0.000 0.000 0.181 66 N C 2.077 177.601 175.510 0.022 0.000 1.016 66 N CA 0.858 53.873 53.050 -0.058 0.000 0.870 66 N CB -0.286 38.220 38.487 0.030 0.000 0.979 66 N HN 0.403 nan 8.380 nan 0.000 0.431 67 A N 1.125 123.937 122.820 -0.012 0.000 1.902 67 A HA -0.054 4.266 4.320 0.000 0.000 0.217 67 A C 2.195 179.805 177.584 0.044 0.000 1.181 67 A CA 1.022 53.073 52.037 0.022 0.000 0.623 67 A CB -0.773 18.227 19.000 0.000 0.000 0.818 67 A HN 0.333 nan 8.150 nan 0.000 0.443 68 I N -1.411 119.145 120.570 -0.023 0.000 2.127 68 I HA -0.250 3.920 4.170 0.000 0.000 0.241 68 I C 2.262 178.486 176.117 0.179 0.000 1.075 68 I CA 1.375 62.682 61.300 0.012 0.000 1.334 68 I CB -0.373 37.554 38.000 -0.120 0.000 1.040 68 I HN 0.295 nan 8.210 nan 0.000 0.405 69 F N 1.245 121.229 119.950 0.058 0.000 2.120 69 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 69 F C 2.439 178.318 175.800 0.132 0.000 1.095 69 F CA 1.387 59.450 58.000 0.104 0.000 1.249 69 F CB -1.079 37.961 39.000 0.066 0.000 0.995 69 F HN 0.045 nan 8.300 nan 0.000 0.480 70 K N -0.215 120.372 120.400 0.311 0.000 2.026 70 K HA -0.131 4.189 4.320 0.000 0.000 0.208 70 K C 2.302 179.000 176.600 0.162 0.000 1.048 70 K CA 1.357 57.756 56.287 0.187 0.000 0.929 70 K CB -0.537 32.037 32.500 0.122 0.000 0.713 70 K HN 0.191 nan 8.250 nan 0.000 0.439 71 A N 1.072 123.990 122.820 0.164 0.000 1.933 71 A HA -0.184 4.136 4.320 0.000 0.000 0.218 71 A C 2.001 179.682 177.584 0.162 0.000 1.175 71 A CA 1.212 53.328 52.037 0.131 0.000 0.628 71 A CB -0.698 18.372 19.000 0.117 0.000 0.814 71 A HN 0.370 nan 8.150 nan 0.000 0.444 72 F N 1.028 121.031 119.950 0.088 0.000 2.075 72 F HA 0.166 4.693 4.527 0.001 0.000 0.297 72 F C 1.777 177.605 175.800 0.046 0.000 1.113 72 F CA 0.471 58.518 58.000 0.078 0.000 1.218 72 F CB -0.554 38.524 39.000 0.129 0.000 0.984 72 F HN 0.335 nan 8.300 nan 0.000 0.472 76 I N 2.070 122.429 120.570 -0.352 0.000 2.286 76 I HA -0.250 3.921 4.170 0.000 0.000 0.248 76 I C 1.838 177.852 176.117 -0.171 0.000 1.115 76 I CA 1.930 63.032 61.300 -0.330 0.000 1.392 76 I CB -0.282 37.440 38.000 -0.464 0.000 1.065 76 I HN 0.204 nan 8.210 nan 0.000 0.418 77 D N 0.036 120.357 120.400 -0.131 0.000 2.178 77 D HA -0.196 4.444 4.640 0.000 0.000 0.201 77 D C 2.170 178.433 176.300 -0.063 0.000 0.980 77 D CA 0.983 54.935 54.000 -0.080 0.000 0.842 77 D CB -0.099 40.665 40.800 -0.059 0.000 0.948 77 D HN 0.150 nan 8.370 nan 0.000 0.472 78 K N 0.306 120.666 120.400 -0.067 0.000 2.044 78 K HA 0.089 4.409 4.320 0.000 0.000 0.204 78 K C 2.079 178.653 176.600 -0.043 0.000 1.049 78 K CA 0.371 56.630 56.287 -0.047 0.000 0.945 78 K CB -0.311 32.165 32.500 -0.041 0.000 0.724 78 K HN 0.068 nan 8.250 nan 0.000 0.440 79 L N 0.724 121.913 121.223 -0.056 0.000 2.265 79 L HA -0.135 4.205 4.340 0.000 0.000 0.215 79 L C 2.272 179.120 176.870 -0.036 0.000 1.117 79 L CA 1.315 56.130 54.840 -0.042 0.000 0.782 79 L CB -0.351 41.678 42.059 -0.050 0.000 0.914 79 L HN 0.331 nan 8.230 nan 0.000 0.441 80 E N 0.348 120.521 120.200 -0.045 0.000 2.299 80 E HA -0.081 4.269 4.350 0.000 0.000 0.193 80 E C 1.066 177.650 176.600 -0.026 0.000 0.998 80 E CA 0.010 56.389 56.400 -0.036 0.000 0.851 80 E CB 0.385 30.058 29.700 -0.045 0.000 0.795 80 E HN 0.475 nan 8.360 nan 0.000 0.492 81 E N 0.000 120.185 120.200 -0.026 0.000 2.725 81 E HA 0.000 4.350 4.350 0.000 0.000 0.291 81 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 81 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440