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 2pqu_1_B DATA FIRST_RESID 12 DATA SEQUENCE VTLTIRLLXH GKEVGSIIGK KGESVKKXRE ESGARINISE GNCPERIITL DATA SEQUENCE AGPTNAIFKA FAXIIDKLEE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.000 12 V C 0.000 176.078 176.094 -0.027 0.000 0.000 12 V CA 0.000 62.289 62.300 -0.018 0.000 0.000 12 V CB 0.000 31.812 31.823 -0.019 0.000 0.000 13 T N 2.989 117.526 114.554 -0.029 0.000 2.806 13 T HA 0.863 5.212 4.350 -0.001 0.000 0.290 13 T C -0.472 174.199 174.700 -0.048 0.000 0.966 13 T CA -0.500 61.578 62.100 -0.038 0.000 1.060 13 T CB 1.573 70.424 68.868 -0.029 0.000 0.927 13 T HN 0.396 nan 8.240 nan 0.000 0.485 14 L N 2.371 123.553 121.223 -0.068 0.000 2.344 14 L HA 0.611 4.950 4.340 -0.001 0.000 0.272 14 L C 0.501 177.327 176.870 -0.072 0.000 1.035 14 L CA -0.614 54.178 54.840 -0.081 0.000 0.807 14 L CB 2.054 44.037 42.059 -0.126 0.000 1.237 14 L HN 0.753 nan 8.230 nan 0.000 0.442 15 T N 3.175 117.690 114.554 -0.064 0.000 2.809 15 T HA 0.586 4.935 4.350 -0.001 0.000 0.284 15 T C -0.642 174.023 174.700 -0.059 0.000 0.992 15 T CA -0.306 61.763 62.100 -0.053 0.000 0.957 15 T CB 0.994 69.840 68.868 -0.037 0.000 0.942 15 T HN 0.118 nan 8.240 nan 0.000 0.439 16 I N 3.408 123.943 120.570 -0.057 0.000 2.406 16 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 16 I C 0.152 176.253 176.117 -0.026 0.000 0.999 16 I CA -0.968 60.297 61.300 -0.057 0.000 1.124 16 I CB 1.814 39.763 38.000 -0.085 0.000 1.289 16 I HN 0.464 nan 8.210 nan 0.000 0.441 17 R N 5.827 126.314 120.500 -0.021 0.000 2.387 17 R HA 0.697 5.036 4.340 -0.001 0.000 0.314 17 R C -0.865 175.439 176.300 0.007 0.000 0.958 17 R CA -0.468 55.629 56.100 -0.005 0.000 0.846 17 R CB 1.673 31.967 30.300 -0.010 0.000 1.147 17 R HN 0.449 nan 8.270 nan 0.000 0.447 18 L N 3.617 124.854 121.223 0.025 0.000 2.322 18 L HA 0.495 4.834 4.340 -0.001 0.000 0.279 18 L C 0.029 176.898 176.870 -0.001 0.000 1.036 18 L CA -0.698 54.162 54.840 0.033 0.000 0.807 18 L CB 0.824 42.927 42.059 0.074 0.000 1.226 18 L HN 0.363 nan 8.230 nan 0.000 0.433 22 G N 1.153 110.033 108.800 0.134 0.000 2.450 22 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 22 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 22 G C 1.501 176.431 174.900 0.050 0.000 1.130 22 G CA 1.253 46.394 45.100 0.067 0.000 0.760 22 G HN 0.640 nan 8.290 nan 0.000 0.557 23 K N 0.735 121.167 120.400 0.053 0.000 2.057 23 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 23 K C 1.980 178.601 176.600 0.035 0.000 1.049 23 K CA 1.570 57.876 56.287 0.032 0.000 0.931 23 K CB -0.423 32.087 32.500 0.016 0.000 0.714 23 K HN 0.369 nan 8.250 nan 0.000 0.440 24 E N 1.078 121.314 120.200 0.059 0.000 2.051 24 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 24 E C 2.204 178.818 176.600 0.023 0.000 0.991 24 E CA 1.276 57.702 56.400 0.042 0.000 0.799 24 E CB -0.112 29.624 29.700 0.060 0.000 0.748 24 E HN 0.094 nan 8.360 nan 0.000 0.449 25 V N 1.022 120.953 119.914 0.028 0.000 2.287 25 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 25 V C 2.381 178.481 176.094 0.011 0.000 1.053 25 V CA 2.074 64.384 62.300 0.015 0.000 1.027 25 V CB -1.116 30.717 31.823 0.017 0.000 0.646 25 V HN 0.453 nan 8.190 nan 0.000 0.447 26 G N 0.087 108.895 108.800 0.013 0.000 2.513 26 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.219 26 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.219 26 G C 1.866 176.769 174.900 0.004 0.000 1.160 26 G CA 1.703 46.808 45.100 0.008 0.000 0.767 26 G HN 0.673 nan 8.290 nan 0.000 0.571 27 S N 0.121 115.823 115.700 0.003 0.000 2.428 27 S HA 0.075 4.544 4.470 -0.001 0.000 0.230 27 S C 2.321 176.918 174.600 -0.005 0.000 1.014 27 S CA 0.844 59.043 58.200 -0.001 0.000 0.957 27 S CB -0.243 62.955 63.200 -0.003 0.000 0.784 27 S HN 0.348 nan 8.310 nan 0.000 0.499 28 I N 1.361 121.928 120.570 -0.005 0.000 2.252 28 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 28 I C 2.369 178.484 176.117 -0.004 0.000 1.102 28 I CA 1.217 62.512 61.300 -0.008 0.000 1.385 28 I CB -0.356 37.639 38.000 -0.010 0.000 1.064 28 I HN 0.290 nan 8.210 nan 0.000 0.414 29 I N 0.229 120.798 120.570 -0.001 0.000 2.113 29 I HA -0.080 4.089 4.170 -0.001 0.000 0.238 29 I C 1.391 177.508 176.117 0.000 0.000 1.070 29 I CA 1.029 62.329 61.300 0.001 0.000 1.332 29 I CB -1.015 36.987 38.000 0.002 0.000 1.044 29 I HN 0.436 nan 8.210 nan 0.000 0.402 30 G N 0.972 109.772 108.800 -0.000 0.000 2.795 30 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.664 30 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.664 30 G C -0.423 174.477 174.900 0.000 0.000 1.381 30 G CA -0.709 44.391 45.100 -0.001 0.000 0.853 30 G HN 0.275 nan 8.290 nan 0.000 0.545 31 K N 0.883 121.283 120.400 0.000 0.000 2.419 31 K HA 0.307 4.626 4.320 -0.001 0.000 0.282 31 K C 0.833 177.433 176.600 0.001 0.000 1.056 31 K CA 0.791 57.079 56.287 0.000 0.000 1.035 31 K CB 0.215 32.715 32.500 0.000 0.000 0.921 31 K HN 0.670 nan 8.250 nan 0.000 0.472 32 K N 1.594 121.995 120.400 0.001 0.000 3.281 32 K HA -0.229 4.090 4.320 -0.001 0.000 0.295 32 K C 0.594 177.195 176.600 0.001 0.000 1.233 32 K CA 0.569 56.857 56.287 0.001 0.000 0.866 32 K CB -1.682 30.818 32.500 0.001 0.000 1.265 32 K HN 1.126 nan 8.250 nan 0.000 0.482 33 G N 0.273 109.073 108.800 0.001 0.000 2.168 33 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.257 33 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.257 33 G C 0.593 175.494 174.900 0.001 0.000 0.997 33 G CA 1.181 46.282 45.100 0.002 0.000 0.708 33 G HN 0.707 nan 8.290 nan 0.000 0.520 34 E N 0.055 120.256 120.200 0.001 0.000 2.204 34 E HA 0.071 4.421 4.350 -0.001 0.000 0.194 34 E C 2.332 178.932 176.600 0.001 0.000 0.989 34 E CA 1.542 57.942 56.400 0.001 0.000 0.824 34 E CB -0.348 29.353 29.700 0.001 0.000 0.756 34 E HN 0.385 nan 8.360 nan 0.000 0.477 35 S N 0.381 116.081 115.700 -0.000 0.000 2.362 35 S HA -0.082 4.388 4.470 -0.001 0.000 0.221 35 S C 2.046 176.646 174.600 0.000 0.000 1.032 35 S CA 0.757 58.956 58.200 -0.001 0.000 0.973 35 S CB -0.330 62.868 63.200 -0.003 0.000 0.849 35 S HN 0.231 nan 8.310 nan 0.000 0.465 36 V N 2.298 122.213 119.914 0.001 0.000 2.490 36 V HA -0.155 3.964 4.120 -0.001 0.000 0.250 36 V C 2.286 178.382 176.094 0.004 0.000 1.061 36 V CA 1.888 64.189 62.300 0.002 0.000 1.064 36 V CB -0.482 31.342 31.823 0.002 0.000 0.670 36 V HN 0.417 nan 8.190 nan 0.000 0.461 37 K N 0.368 120.770 120.400 0.003 0.000 2.020 37 K HA -0.228 4.092 4.320 -0.001 0.000 0.212 37 K C 1.468 178.071 176.600 0.005 0.000 1.050 37 K CA 1.676 57.965 56.287 0.004 0.000 0.929 37 K CB -0.200 32.302 32.500 0.003 0.000 0.714 37 K HN 0.450 nan 8.250 nan 0.000 0.443 41 E N 1.727 121.933 120.200 0.010 0.000 2.058 41 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 41 E C 1.316 177.924 176.600 0.013 0.000 0.997 41 E CA 1.668 58.075 56.400 0.010 0.000 0.801 41 E CB 0.124 29.828 29.700 0.008 0.000 0.746 41 E HN 0.312 nan 8.360 nan 0.000 0.450 42 E N -0.172 120.037 120.200 0.015 0.000 2.170 42 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 42 E C 2.161 178.776 176.600 0.026 0.000 0.981 42 E CA 0.975 57.386 56.400 0.019 0.000 0.830 42 E CB 0.176 29.887 29.700 0.017 0.000 0.775 42 E HN 0.179 nan 8.360 nan 0.000 0.470 43 S N -0.510 115.207 115.700 0.028 0.000 2.414 43 S HA 0.036 4.506 4.470 -0.001 0.000 0.227 43 S C 1.915 176.534 174.600 0.032 0.000 1.022 43 S CA 0.626 58.849 58.200 0.038 0.000 0.958 43 S CB -0.019 63.206 63.200 0.042 0.000 0.797 43 S HN 0.341 nan 8.310 nan 0.000 0.493 44 G N 1.413 110.226 108.800 0.022 0.000 2.175 44 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.265 44 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.265 44 G C 0.267 175.175 174.900 0.013 0.000 0.979 44 G CA 0.307 45.417 45.100 0.017 0.000 0.663 44 G HN 1.339 nan 8.290 nan 0.000 0.533 45 A N 0.005 122.834 122.820 0.015 0.000 2.388 45 A HA 0.679 4.999 4.320 -0.001 0.000 0.257 45 A C 0.846 178.434 177.584 0.005 0.000 1.095 45 A CA -0.237 51.804 52.037 0.008 0.000 0.791 45 A CB 0.315 19.321 19.000 0.011 0.000 1.029 45 A HN 0.495 nan 8.150 nan 0.000 0.489 46 R N 1.296 121.796 120.500 -0.000 0.000 2.370 46 R HA 0.302 4.642 4.340 -0.001 0.000 0.309 46 R C -0.936 175.365 176.300 0.001 0.000 1.059 46 R CA 0.403 56.503 56.100 -0.000 0.000 0.981 46 R CB 0.176 30.474 30.300 -0.004 0.000 0.972 46 R HN 0.610 nan 8.270 nan 0.000 0.437 47 I N 2.704 123.277 120.570 0.004 0.000 2.362 47 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 47 I C -0.047 176.072 176.117 0.004 0.000 0.994 47 I CA -0.600 60.704 61.300 0.007 0.000 1.158 47 I CB 1.450 39.456 38.000 0.010 0.000 1.315 47 I HN 0.519 nan 8.210 nan 0.000 0.451 48 N N 7.826 126.528 118.700 0.003 0.000 2.372 48 N HA 0.538 5.278 4.740 -0.001 0.000 0.291 48 N C -1.347 174.165 175.510 0.003 0.000 1.024 48 N CA -0.465 52.586 53.050 0.002 0.000 0.873 48 N CB 1.910 40.396 38.487 -0.000 0.000 1.206 48 N HN 0.515 nan 8.380 nan 0.000 0.486 49 I N 2.346 122.918 120.570 0.003 0.000 2.362 49 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 49 I C 0.658 176.776 176.117 0.002 0.000 0.994 49 I CA -0.818 60.484 61.300 0.003 0.000 1.158 49 I CB 1.599 39.601 38.000 0.003 0.000 1.315 49 I HN 0.494 nan 8.210 nan 0.000 0.451 50 S N 3.951 119.652 115.700 0.001 0.000 2.575 50 S HA -0.014 4.455 4.470 -0.001 0.000 0.295 50 S C 0.084 174.685 174.600 0.003 0.000 1.267 50 S CA -0.431 57.770 58.200 0.001 0.000 1.074 50 S CB 0.305 63.505 63.200 0.000 0.000 0.829 50 S HN 0.653 nan 8.310 nan 0.000 0.497 51 E N 1.914 122.115 120.200 0.003 0.000 2.415 51 E HA 0.432 4.782 4.350 -0.001 0.000 0.260 51 E C 0.496 177.098 176.600 0.004 0.000 1.016 51 E CA 0.504 56.906 56.400 0.003 0.000 0.924 51 E CB -0.114 29.588 29.700 0.003 0.000 0.961 51 E HN 0.970 nan 8.360 nan 0.000 0.459 52 G N 3.113 111.916 108.800 0.006 0.000 2.368 52 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.303 52 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.303 52 G C -0.651 174.255 174.900 0.009 0.000 1.590 52 G CA -0.833 44.271 45.100 0.007 0.000 0.938 52 G HN 0.586 nan 8.290 nan 0.000 0.675 53 N N -0.021 118.684 118.700 0.009 0.000 2.484 53 N HA 0.097 4.837 4.740 -0.001 0.000 0.245 53 N C 0.301 175.819 175.510 0.014 0.000 1.184 53 N CA -0.217 52.839 53.050 0.010 0.000 0.884 53 N CB -0.110 38.382 38.487 0.008 0.000 1.182 53 N HN 0.563 nan 8.380 nan 0.000 0.493 54 C N 1.006 120.315 119.300 0.015 0.000 2.536 54 C HA 0.328 4.788 4.460 -0.001 0.000 0.396 54 C C -0.826 174.182 174.990 0.030 0.000 1.279 54 C CA -1.546 57.483 59.018 0.019 0.000 2.148 54 C CB 0.689 28.438 27.740 0.015 0.000 2.584 54 C HN 0.425 nan 8.230 nan 0.000 0.579 55 P HA -0.004 nan 4.420 nan 0.000 0.226 55 P C -0.509 176.844 177.300 0.088 0.000 1.146 55 P CA 1.210 64.345 63.100 0.058 0.000 0.773 55 P CB 0.079 31.808 31.700 0.047 0.000 0.772 56 E N -0.560 119.672 120.200 0.053 0.000 2.404 56 E HA 0.264 4.613 4.350 -0.001 0.000 0.298 56 E C -0.884 175.719 176.600 0.005 0.000 0.908 56 E CA -0.486 55.931 56.400 0.030 0.000 0.808 56 E CB 0.772 30.487 29.700 0.026 0.000 1.380 56 E HN -0.192 nan 8.360 nan 0.000 0.392 57 R N 3.779 124.273 120.500 -0.009 0.000 2.711 57 R HA 0.592 4.932 4.340 -0.001 0.000 0.284 57 R C -0.479 175.810 176.300 -0.017 0.000 0.968 57 R CA -0.991 55.105 56.100 -0.007 0.000 0.924 57 R CB 1.614 31.916 30.300 0.003 0.000 1.162 57 R HN 0.515 nan 8.270 nan 0.000 0.465 58 I N 3.553 124.118 120.570 -0.010 0.000 2.354 58 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 58 I C 0.179 176.294 176.117 -0.003 0.000 0.989 58 I CA -0.438 60.857 61.300 -0.009 0.000 1.188 58 I CB 1.476 39.471 38.000 -0.008 0.000 1.342 58 I HN 0.315 nan 8.210 nan 0.000 0.457 59 I N 5.842 126.412 120.570 0.000 0.000 2.297 59 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 59 I C -0.112 176.012 176.117 0.011 0.000 1.033 59 I CA -0.236 61.069 61.300 0.008 0.000 1.253 59 I CB 0.978 38.986 38.000 0.014 0.000 1.396 59 I HN 0.528 nan 8.210 nan 0.000 0.476 60 T N 7.724 122.281 114.554 0.006 0.000 2.771 60 T HA 0.547 4.896 4.350 -0.001 0.000 0.291 60 T C -0.068 174.634 174.700 0.004 0.000 0.954 60 T CA -0.398 61.703 62.100 0.002 0.000 1.045 60 T CB 0.833 69.698 68.868 -0.004 0.000 0.917 60 T HN 0.303 nan 8.240 nan 0.000 0.484 61 L N 2.685 123.909 121.223 0.001 0.000 2.333 61 L HA 0.812 5.152 4.340 -0.001 0.000 0.280 61 L C -0.028 176.828 176.870 -0.024 0.000 1.004 61 L CA -1.017 53.822 54.840 -0.002 0.000 0.820 61 L CB 1.497 43.563 42.059 0.012 0.000 1.247 61 L HN 0.702 nan 8.230 nan 0.000 0.416 62 A N 2.292 125.098 122.820 -0.023 0.000 2.414 62 A HA 1.016 5.335 4.320 -0.001 0.000 0.306 62 A C -0.167 177.399 177.584 -0.031 0.000 1.054 62 A CA -0.005 52.012 52.037 -0.032 0.000 0.724 62 A CB 1.980 20.965 19.000 -0.024 0.000 1.267 62 A HN 0.899 nan 8.150 nan 0.000 0.418 63 G N 0.909 109.684 108.800 -0.041 0.000 2.359 63 G HA2 0.462 4.421 3.960 -0.001 0.000 0.293 63 G HA3 0.462 4.421 3.960 -0.001 0.000 0.293 63 G C -3.499 171.373 174.900 -0.047 0.000 1.300 63 G CA -0.275 44.805 45.100 -0.033 0.000 0.888 63 G HN 0.697 nan 8.290 nan 0.000 0.541 64 P HA 0.138 nan 4.420 nan 0.000 0.270 64 P C 1.428 178.696 177.300 -0.054 0.000 1.223 64 P CA 0.903 63.985 63.100 -0.030 0.000 0.785 64 P CB 0.621 32.319 31.700 -0.004 0.000 0.923 65 T N -1.072 113.444 114.554 -0.063 0.000 2.699 65 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 65 T C 1.597 176.295 174.700 -0.003 0.000 1.036 65 T CA 1.754 63.768 62.100 -0.143 0.000 1.147 65 T CB -1.270 67.561 68.868 -0.063 0.000 0.862 65 T HN 0.560 nan 8.240 nan 0.000 0.446 66 N N 3.132 121.911 118.700 0.132 0.000 2.149 66 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 66 N C 2.120 177.717 175.510 0.145 0.000 1.019 66 N CA 1.620 54.790 53.050 0.200 0.000 0.857 66 N CB -0.623 37.942 38.487 0.131 0.000 0.997 66 N HN 0.598 nan 8.380 nan 0.000 0.426 67 A N 1.983 124.840 122.820 0.061 0.000 1.855 67 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 67 A C 2.428 180.032 177.584 0.033 0.000 1.191 67 A CA 1.015 53.077 52.037 0.042 0.000 0.613 67 A CB -0.442 18.566 19.000 0.013 0.000 0.829 67 A HN 0.220 nan 8.150 nan 0.000 0.442 68 I N -0.867 119.676 120.570 -0.046 0.000 2.151 68 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 68 I C 2.446 178.566 176.117 0.006 0.000 1.080 68 I CA 1.609 62.849 61.300 -0.099 0.000 1.339 68 I CB -1.709 36.099 38.000 -0.320 0.000 1.039 68 I HN 0.378 nan 8.210 nan 0.000 0.409 69 F N 1.195 121.180 119.950 0.059 0.000 2.102 69 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 69 F C 2.623 178.492 175.800 0.115 0.000 1.105 69 F CA 1.173 59.226 58.000 0.089 0.000 1.239 69 F CB -0.281 38.748 39.000 0.049 0.000 0.991 69 F HN 0.029 nan 8.300 nan 0.000 0.474 70 K N 0.258 120.815 120.400 0.261 0.000 2.063 70 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 70 K C 2.266 178.945 176.600 0.132 0.000 1.048 70 K CA 1.290 57.672 56.287 0.160 0.000 0.928 70 K CB -0.476 32.088 32.500 0.106 0.000 0.713 70 K HN 0.235 nan 8.250 nan 0.000 0.442 71 A N 1.050 123.946 122.820 0.128 0.000 1.873 71 A HA -0.156 4.164 4.320 -0.001 0.000 0.215 71 A C 2.017 179.676 177.584 0.125 0.000 1.186 71 A CA 1.073 53.169 52.037 0.098 0.000 0.616 71 A CB -0.743 18.303 19.000 0.077 0.000 0.823 71 A HN 0.333 nan 8.150 nan 0.000 0.442 72 F N 1.044 121.025 119.950 0.052 0.000 2.095 72 F HA 0.061 4.587 4.527 -0.000 0.000 0.298 72 F C 1.781 177.621 175.800 0.065 0.000 1.104 72 F CA 0.519 58.555 58.000 0.060 0.000 1.232 72 F CB -0.389 38.668 39.000 0.094 0.000 0.987 72 F HN 0.318 nan 8.300 nan 0.000 0.475 76 I N -0.076 120.298 120.570 -0.326 0.000 2.315 76 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 76 I C 1.680 177.710 176.117 -0.145 0.000 1.117 76 I CA 1.597 62.726 61.300 -0.285 0.000 1.404 76 I CB -0.604 37.158 38.000 -0.397 0.000 1.071 76 I HN 0.155 nan 8.210 nan 0.000 0.419 77 D N 1.973 122.306 120.400 -0.111 0.000 2.149 77 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 77 D C 2.126 178.395 176.300 -0.051 0.000 0.990 77 D CA 1.156 55.118 54.000 -0.063 0.000 0.839 77 D CB -0.224 40.550 40.800 -0.043 0.000 0.948 77 D HN 0.333 nan 8.370 nan 0.000 0.460 78 K N 0.572 120.938 120.400 -0.057 0.000 2.026 78 K HA -0.010 4.310 4.320 -0.001 0.000 0.208 78 K C 2.334 178.911 176.600 -0.037 0.000 1.048 78 K CA 0.354 56.616 56.287 -0.041 0.000 0.929 78 K CB -0.627 31.850 32.500 -0.038 0.000 0.713 78 K HN 0.268 nan 8.250 nan 0.000 0.439 79 L N 1.089 122.281 121.223 -0.051 0.000 2.275 79 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 79 L C 2.359 179.212 176.870 -0.028 0.000 1.119 79 L CA 1.113 55.930 54.840 -0.037 0.000 0.790 79 L CB -0.415 41.614 42.059 -0.051 0.000 0.919 79 L HN 0.343 nan 8.230 nan 0.000 0.443 80 E N 0.066 120.245 120.200 -0.035 0.000 2.318 80 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 80 E C 0.062 176.652 176.600 -0.017 0.000 0.998 80 E CA 0.281 56.667 56.400 -0.024 0.000 0.859 80 E CB 0.494 30.177 29.700 -0.027 0.000 0.812 80 E HN 0.345 nan 8.360 nan 0.000 0.492 81 E N 0.000 120.189 120.200 -0.019 0.000 2.725 81 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 81 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 81 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440