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_C 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 0.000 174.673 174.700 -0.044 0.000 0.000 13 T CA 0.000 62.078 62.100 -0.036 0.000 0.000 13 T CB 0.000 68.852 68.868 -0.027 0.000 0.000 14 L N 1.764 122.950 121.223 -0.061 0.000 2.323 14 L HA 0.918 5.256 4.340 -0.004 0.000 0.265 14 L C -0.250 176.579 176.870 -0.068 0.000 1.012 14 L CA -0.199 54.600 54.840 -0.070 0.000 0.820 14 L CB 2.456 44.455 42.059 -0.100 0.000 1.334 14 L HN 0.990 nan 8.230 nan 0.000 0.427 15 T N 3.423 117.940 114.554 -0.062 0.000 2.812 15 T HA 0.685 5.033 4.350 -0.004 0.000 0.282 15 T C -0.688 173.974 174.700 -0.063 0.000 0.990 15 T CA -0.182 61.886 62.100 -0.054 0.000 0.960 15 T CB 1.109 69.955 68.868 -0.037 0.000 0.948 15 T HN 0.485 nan 8.240 nan 0.000 0.438 16 I N 0.516 121.046 120.570 -0.066 0.000 2.785 16 I HA 0.844 5.011 4.170 -0.004 0.000 0.302 16 I C -0.898 175.198 176.117 -0.035 0.000 1.069 16 I CA -1.166 60.094 61.300 -0.067 0.000 1.045 16 I CB 2.032 39.961 38.000 -0.118 0.000 1.236 16 I HN 0.389 nan 8.210 nan 0.000 0.429 17 R N 5.156 125.640 120.500 -0.026 0.000 2.439 17 R HA 0.707 5.045 4.340 -0.004 0.000 0.310 17 R C -1.500 174.804 176.300 0.005 0.000 0.955 17 R CA -0.567 55.528 56.100 -0.009 0.000 0.853 17 R CB 1.701 31.993 30.300 -0.014 0.000 1.171 17 R HN 0.652 nan 8.270 nan 0.000 0.449 18 L N 4.885 126.122 121.223 0.022 0.000 2.313 18 L HA 0.457 4.794 4.340 -0.004 0.000 0.283 18 L C -0.560 176.313 176.870 0.004 0.000 1.013 18 L CA -0.956 53.906 54.840 0.037 0.000 0.816 18 L CB 1.491 43.597 42.059 0.078 0.000 1.236 18 L HN 0.403 nan 8.230 nan 0.000 0.419 22 G N 0.719 109.599 108.800 0.133 0.000 2.414 22 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.215 22 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.215 22 G C 1.514 176.449 174.900 0.057 0.000 1.188 22 G CA 1.238 46.380 45.100 0.069 0.000 0.783 22 G HN 0.665 nan 8.290 nan 0.000 0.537 23 K N 0.819 121.254 120.400 0.057 0.000 2.163 23 K HA -0.232 4.086 4.320 -0.004 0.000 0.210 23 K C 1.944 178.565 176.600 0.035 0.000 1.048 23 K CA 2.080 58.387 56.287 0.034 0.000 0.928 23 K CB -0.407 32.102 32.500 0.016 0.000 0.716 23 K HN 0.457 nan 8.250 nan 0.000 0.459 24 E N 0.681 120.914 120.200 0.055 0.000 2.299 24 E HA -0.043 4.305 4.350 -0.004 0.000 0.193 24 E C 2.012 178.625 176.600 0.022 0.000 0.998 24 E CA 0.721 57.144 56.400 0.039 0.000 0.851 24 E CB 0.169 29.902 29.700 0.055 0.000 0.795 24 E HN 0.125 nan 8.360 nan 0.000 0.492 25 V N 1.180 121.109 119.914 0.025 0.000 2.548 25 V HA -0.134 3.984 4.120 -0.004 0.000 0.249 25 V C 2.331 178.431 176.094 0.010 0.000 1.055 25 V CA 1.865 64.174 62.300 0.014 0.000 1.065 25 V CB -0.740 31.092 31.823 0.015 0.000 0.681 25 V HN 0.406 nan 8.190 nan 0.000 0.462 26 G N 0.530 109.337 108.800 0.011 0.000 2.440 26 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.218 26 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.218 26 G C 1.855 176.757 174.900 0.003 0.000 1.154 26 G CA 1.416 46.520 45.100 0.007 0.000 0.767 26 G HN 0.651 nan 8.290 nan 0.000 0.552 27 S N 0.326 116.027 115.700 0.002 0.000 2.406 27 S HA 0.057 4.525 4.470 -0.004 0.000 0.228 27 S C 2.297 176.894 174.600 -0.004 0.000 1.020 27 S CA 0.795 58.994 58.200 -0.002 0.000 0.965 27 S CB -0.263 62.935 63.200 -0.003 0.000 0.798 27 S HN 0.342 nan 8.310 nan 0.000 0.488 28 I N 1.254 121.822 120.570 -0.004 0.000 2.252 28 I HA -0.106 4.061 4.170 -0.004 0.000 0.245 28 I C 2.324 178.439 176.117 -0.003 0.000 1.102 28 I CA 1.287 62.583 61.300 -0.007 0.000 1.385 28 I CB -0.327 37.669 38.000 -0.007 0.000 1.064 28 I HN 0.275 nan 8.210 nan 0.000 0.414 29 I N 0.046 120.616 120.570 -0.000 0.000 2.233 29 I HA -0.001 4.166 4.170 -0.004 0.000 0.243 29 I C 1.292 177.409 176.117 0.000 0.000 1.093 29 I CA 0.839 62.139 61.300 0.001 0.000 1.380 29 I CB -0.741 37.261 38.000 0.002 0.000 1.067 29 I HN 0.407 nan 8.210 nan 0.000 0.413 30 G N 1.174 109.974 108.800 0.000 0.000 2.795 30 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.664 30 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.664 30 G C -0.491 174.409 174.900 0.000 0.000 1.381 30 G CA -0.883 44.217 45.100 -0.000 0.000 0.853 30 G HN 0.134 nan 8.290 nan 0.000 0.545 31 K N 1.149 121.549 120.400 0.000 0.000 2.430 31 K HA 0.118 4.436 4.320 -0.004 0.000 0.280 31 K C 1.082 177.683 176.600 0.001 0.000 1.063 31 K CA 1.031 57.318 56.287 0.000 0.000 1.071 31 K CB 0.169 32.669 32.500 0.000 0.000 0.899 31 K HN 0.750 nan 8.250 nan 0.000 0.473 32 K N 0.977 121.378 120.400 0.001 0.000 3.446 32 K HA -0.245 4.073 4.320 -0.004 0.000 0.312 32 K C 0.694 177.294 176.600 0.002 0.000 1.329 32 K CA 0.645 56.932 56.287 0.001 0.000 0.935 32 K CB -1.411 31.089 32.500 0.001 0.000 1.281 32 K HN 1.108 nan 8.250 nan 0.000 0.457 33 G N 0.400 109.201 108.800 0.002 0.000 2.157 33 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.239 33 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.239 33 G C 0.541 175.442 174.900 0.002 0.000 0.982 33 G CA 0.650 45.751 45.100 0.002 0.000 0.650 33 G HN 0.419 nan 8.290 nan 0.000 0.527 34 E N 1.034 121.235 120.200 0.001 0.000 2.049 34 E HA -0.170 4.178 4.350 -0.004 0.000 0.198 34 E C 2.349 178.950 176.600 0.001 0.000 1.007 34 E CA 2.143 58.543 56.400 0.001 0.000 0.809 34 E CB -0.447 29.253 29.700 0.000 0.000 0.749 34 E HN 0.543 nan 8.360 nan 0.000 0.450 35 S N -0.327 115.373 115.700 -0.000 0.000 2.345 35 S HA -0.084 4.384 4.470 -0.004 0.000 0.219 35 S C 2.097 176.697 174.600 -0.000 0.000 1.031 35 S CA 1.159 59.359 58.200 -0.001 0.000 0.984 35 S CB -0.328 62.870 63.200 -0.003 0.000 0.874 35 S HN 0.257 nan 8.310 nan 0.000 0.451 36 V N 1.755 121.669 119.914 0.001 0.000 2.594 36 V HA -0.090 4.028 4.120 -0.004 0.000 0.253 36 V C 2.285 178.382 176.094 0.004 0.000 1.069 36 V CA 2.433 64.735 62.300 0.003 0.000 1.082 36 V CB -0.583 31.242 31.823 0.003 0.000 0.680 36 V HN 0.602 nan 8.190 nan 0.000 0.469 37 K N 0.725 121.128 120.400 0.004 0.000 2.025 37 K HA -0.140 4.177 4.320 -0.004 0.000 0.207 37 K C 1.498 178.101 176.600 0.006 0.000 1.049 37 K CA 1.205 57.494 56.287 0.005 0.000 0.933 37 K CB -0.206 32.297 32.500 0.004 0.000 0.714 37 K HN 0.475 nan 8.250 nan 0.000 0.438 41 E N 1.663 121.869 120.200 0.011 0.000 2.035 41 E HA -0.224 4.123 4.350 -0.004 0.000 0.204 41 E C 1.324 177.932 176.600 0.014 0.000 1.025 41 E CA 2.228 58.634 56.400 0.011 0.000 0.835 41 E CB 0.072 29.778 29.700 0.009 0.000 0.764 41 E HN 0.284 nan 8.360 nan 0.000 0.457 42 E N -0.559 119.650 120.200 0.016 0.000 2.153 42 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 42 E C 2.066 178.682 176.600 0.027 0.000 0.988 42 E CA 1.306 57.717 56.400 0.019 0.000 0.811 42 E CB 0.014 29.725 29.700 0.018 0.000 0.746 42 E HN 0.276 nan 8.360 nan 0.000 0.466 43 S N -0.894 114.824 115.700 0.030 0.000 2.470 43 S HA 0.131 4.599 4.470 -0.004 0.000 0.222 43 S C 1.787 176.407 174.600 0.033 0.000 1.024 43 S CA 0.299 58.523 58.200 0.040 0.000 0.931 43 S CB 0.335 63.563 63.200 0.048 0.000 0.791 43 S HN 0.337 nan 8.310 nan 0.000 0.513 44 G N 1.552 110.366 108.800 0.024 0.000 2.203 44 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.263 44 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.263 44 G C 0.184 175.093 174.900 0.014 0.000 1.012 44 G CA 0.178 45.289 45.100 0.018 0.000 0.749 44 G HN 1.200 nan 8.290 nan 0.000 0.512 45 A N -0.493 122.337 122.820 0.016 0.000 2.293 45 A HA 0.781 5.099 4.320 -0.004 0.000 0.302 45 A C 0.739 178.327 177.584 0.006 0.000 1.119 45 A CA -0.204 51.838 52.037 0.009 0.000 0.823 45 A CB 0.544 19.552 19.000 0.013 0.000 1.097 45 A HN 0.598 nan 8.150 nan 0.000 0.491 46 R N 1.299 121.798 120.500 -0.001 0.000 2.347 46 R HA 0.449 4.787 4.340 -0.004 0.000 0.304 46 R C -1.210 175.092 176.300 0.002 0.000 1.072 46 R CA 0.138 56.238 56.100 -0.000 0.000 0.980 46 R CB 0.029 30.326 30.300 -0.005 0.000 0.986 46 R HN 0.650 nan 8.270 nan 0.000 0.448 47 I N 3.950 124.523 120.570 0.006 0.000 2.466 47 I HA 0.271 4.439 4.170 -0.004 0.000 0.289 47 I C -0.455 175.665 176.117 0.006 0.000 1.026 47 I CA -0.729 60.576 61.300 0.009 0.000 1.078 47 I CB 1.995 40.003 38.000 0.014 0.000 1.249 47 I HN 0.591 nan 8.210 nan 0.000 0.429 48 N N 7.008 125.711 118.700 0.005 0.000 2.314 48 N HA 0.576 5.314 4.740 -0.004 0.000 0.294 48 N C -1.497 174.016 175.510 0.005 0.000 1.029 48 N CA -0.536 52.516 53.050 0.003 0.000 0.845 48 N CB 2.108 40.596 38.487 0.001 0.000 1.321 48 N HN 0.513 nan 8.380 nan 0.000 0.481 49 I N 2.635 123.208 120.570 0.004 0.000 2.355 49 I HA 0.102 4.270 4.170 -0.004 0.000 0.288 49 I C 0.762 176.881 176.117 0.002 0.000 0.999 49 I CA -0.621 60.681 61.300 0.004 0.000 1.163 49 I CB 1.549 39.552 38.000 0.005 0.000 1.316 49 I HN 0.533 nan 8.210 nan 0.000 0.454 50 S N 4.771 120.472 115.700 0.001 0.000 2.554 50 S HA 0.017 4.484 4.470 -0.004 0.000 0.290 50 S C -0.082 174.519 174.600 0.002 0.000 1.309 50 S CA -0.236 57.964 58.200 0.000 0.000 1.047 50 S CB 0.972 64.172 63.200 -0.001 0.000 0.828 50 S HN 0.669 nan 8.310 nan 0.000 0.509 51 E N 0.773 120.974 120.200 0.002 0.000 2.242 51 E HA 0.563 4.911 4.350 -0.004 0.000 0.275 51 E C 0.347 176.949 176.600 0.004 0.000 1.002 51 E CA 0.127 56.529 56.400 0.003 0.000 0.841 51 E CB 1.083 30.784 29.700 0.002 0.000 1.109 51 E HN 1.141 nan 8.360 nan 0.000 0.394 52 G N 2.394 111.197 108.800 0.005 0.000 2.440 52 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.684 52 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.684 52 G C 0.144 175.049 174.900 0.008 0.000 1.309 52 G CA -0.231 44.873 45.100 0.006 0.000 0.931 52 G HN 0.637 nan 8.290 nan 0.000 0.612 53 N N -0.975 117.730 118.700 0.008 0.000 2.635 53 N HA -0.049 4.688 4.740 -0.004 0.000 0.191 53 N C 1.020 176.539 175.510 0.015 0.000 1.155 53 N CA 1.101 54.157 53.050 0.011 0.000 0.927 53 N CB -0.789 37.703 38.487 0.009 0.000 0.976 53 N HN 0.691 nan 8.380 nan 0.000 0.448 54 C N 1.802 121.111 119.300 0.015 0.000 2.665 54 C HA 0.068 4.526 4.460 -0.004 0.000 0.416 54 C C -0.650 174.358 174.990 0.030 0.000 1.305 54 C CA -0.791 58.238 59.018 0.019 0.000 1.903 54 C CB 0.506 28.254 27.740 0.014 0.000 2.704 54 C HN 0.337 nan 8.230 nan 0.000 0.629 55 P HA 0.024 nan 4.420 nan 0.000 0.242 55 P C -0.173 177.176 177.300 0.083 0.000 1.197 55 P CA 1.111 64.247 63.100 0.060 0.000 0.765 55 P CB 0.124 31.857 31.700 0.055 0.000 0.936 56 E N -0.353 119.872 120.200 0.042 0.000 2.404 56 E HA 0.351 4.699 4.350 -0.004 0.000 0.298 56 E C -0.909 175.687 176.600 -0.006 0.000 0.908 56 E CA -0.423 55.984 56.400 0.010 0.000 0.808 56 E CB 0.878 30.585 29.700 0.012 0.000 1.380 56 E HN -0.155 nan 8.360 nan 0.000 0.392 57 R N 3.327 123.815 120.500 -0.020 0.000 2.808 57 R HA 0.639 4.977 4.340 -0.004 0.000 0.272 57 R C -0.608 175.680 176.300 -0.020 0.000 0.995 57 R CA -0.988 55.105 56.100 -0.012 0.000 0.917 57 R CB 1.843 32.142 30.300 -0.002 0.000 1.217 57 R HN 0.440 nan 8.270 nan 0.000 0.471 58 I N 2.993 123.556 120.570 -0.011 0.000 2.378 58 I HA 0.399 4.567 4.170 -0.004 0.000 0.291 58 I C -0.251 175.866 176.117 -0.001 0.000 0.992 58 I CA -0.602 60.692 61.300 -0.009 0.000 1.154 58 I CB 1.698 39.692 38.000 -0.009 0.000 1.315 58 I HN 0.325 nan 8.210 nan 0.000 0.448 59 I N 5.243 125.816 120.570 0.005 0.000 2.354 59 I HA 0.296 4.463 4.170 -0.004 0.000 0.292 59 I C -0.201 175.926 176.117 0.017 0.000 0.989 59 I CA -0.256 61.053 61.300 0.013 0.000 1.188 59 I CB 1.729 39.742 38.000 0.022 0.000 1.342 59 I HN 0.487 nan 8.210 nan 0.000 0.457 60 T N 7.643 122.203 114.554 0.011 0.000 2.770 60 T HA 0.579 4.926 4.350 -0.004 0.000 0.283 60 T C -0.228 174.476 174.700 0.006 0.000 0.988 60 T CA -0.427 61.676 62.100 0.005 0.000 0.957 60 T CB 0.884 69.750 68.868 -0.003 0.000 0.930 60 T HN 0.281 nan 8.240 nan 0.000 0.443 61 L N 2.877 124.101 121.223 0.002 0.000 2.322 61 L HA 0.897 5.235 4.340 -0.004 0.000 0.281 61 L C 0.063 176.917 176.870 -0.028 0.000 1.014 61 L CA -0.920 53.919 54.840 -0.002 0.000 0.815 61 L CB 1.467 43.534 42.059 0.013 0.000 1.247 61 L HN 0.686 nan 8.230 nan 0.000 0.421 62 A N 1.962 124.767 122.820 -0.026 0.000 2.566 62 A HA 1.030 5.348 4.320 -0.004 0.000 0.292 62 A C -0.184 177.381 177.584 -0.032 0.000 1.112 62 A CA -0.020 51.996 52.037 -0.036 0.000 0.707 62 A CB 2.003 20.987 19.000 -0.027 0.000 1.302 62 A HN 0.978 nan 8.150 nan 0.000 0.409 63 G N -0.511 108.267 108.800 -0.037 0.000 2.325 63 G HA2 0.377 4.335 3.960 -0.004 0.000 0.285 63 G HA3 0.377 4.335 3.960 -0.004 0.000 0.285 63 G C -3.463 171.414 174.900 -0.038 0.000 1.303 63 G CA -0.309 44.774 45.100 -0.029 0.000 0.970 63 G HN 0.749 nan 8.290 nan 0.000 0.490 64 P HA 0.267 nan 4.420 nan 0.000 0.270 64 P C 1.218 178.484 177.300 -0.056 0.000 1.223 64 P CA 0.491 63.574 63.100 -0.029 0.000 0.785 64 P CB 0.367 32.063 31.700 -0.006 0.000 0.923 65 T N -0.190 114.319 114.554 -0.074 0.000 2.737 65 T HA -0.186 4.162 4.350 -0.004 0.000 0.269 65 T C 1.424 176.079 174.700 -0.074 0.000 1.040 65 T CA 1.638 63.647 62.100 -0.152 0.000 1.142 65 T CB -0.794 68.014 68.868 -0.100 0.000 0.861 65 T HN 0.424 nan 8.240 nan 0.000 0.456 66 N N 1.266 120.001 118.700 0.059 0.000 2.205 66 N HA -0.016 4.722 4.740 -0.004 0.000 0.186 66 N C 1.910 177.490 175.510 0.116 0.000 1.015 66 N CA 1.313 54.449 53.050 0.144 0.000 0.862 66 N CB -0.451 38.093 38.487 0.095 0.000 0.986 66 N HN 0.547 nan 8.380 nan 0.000 0.429 67 A N 0.412 123.255 122.820 0.039 0.000 1.887 67 A HA 0.058 4.376 4.320 -0.004 0.000 0.212 67 A C 1.926 179.523 177.584 0.022 0.000 1.198 67 A CA 0.371 52.430 52.037 0.037 0.000 0.628 67 A CB -0.229 18.779 19.000 0.014 0.000 0.847 67 A HN 0.042 nan 8.150 nan 0.000 0.449 68 I N -0.208 120.325 120.570 -0.062 0.000 2.113 68 I HA -0.281 3.887 4.170 -0.004 0.000 0.242 68 I C 2.356 178.432 176.117 -0.069 0.000 1.064 68 I CA 1.354 62.583 61.300 -0.118 0.000 1.320 68 I CB -1.978 35.840 38.000 -0.304 0.000 1.028 68 I HN 0.374 nan 8.210 nan 0.000 0.406 69 F N 0.850 120.828 119.950 0.047 0.000 2.091 69 F HA -0.314 4.213 4.527 -0.001 0.000 0.299 69 F C 2.624 178.499 175.800 0.125 0.000 1.103 69 F CA 1.675 59.727 58.000 0.086 0.000 1.228 69 F CB -0.402 38.629 39.000 0.051 0.000 0.984 69 F HN 0.006 nan 8.300 nan 0.000 0.477 70 K N 0.281 120.849 120.400 0.280 0.000 2.009 70 K HA -0.173 4.145 4.320 -0.004 0.000 0.210 70 K C 2.202 178.893 176.600 0.150 0.000 1.049 70 K CA 1.409 57.803 56.287 0.178 0.000 0.929 70 K CB -0.680 31.890 32.500 0.116 0.000 0.714 70 K HN 0.204 nan 8.250 nan 0.000 0.440 71 A N 0.122 123.023 122.820 0.134 0.000 1.883 71 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 71 A C 2.150 179.816 177.584 0.138 0.000 1.186 71 A CA 1.598 53.699 52.037 0.107 0.000 0.624 71 A CB -0.906 18.145 19.000 0.085 0.000 0.822 71 A HN 0.413 nan 8.150 nan 0.000 0.444 72 F N 0.922 120.905 119.950 0.054 0.000 2.095 72 F HA 0.086 4.611 4.527 -0.004 0.000 0.298 72 F C 1.813 177.657 175.800 0.073 0.000 1.104 72 F CA 0.475 58.514 58.000 0.064 0.000 1.232 72 F CB -0.453 38.606 39.000 0.098 0.000 0.987 72 F HN 0.343 nan 8.300 nan 0.000 0.475 76 I N 2.099 122.471 120.570 -0.330 0.000 2.118 76 I HA -0.351 3.816 4.170 -0.004 0.000 0.241 76 I C 1.912 177.940 176.117 -0.148 0.000 1.070 76 I CA 2.190 63.317 61.300 -0.289 0.000 1.327 76 I CB -0.177 37.564 38.000 -0.430 0.000 1.034 76 I HN 0.295 nan 8.210 nan 0.000 0.405 77 D N 0.313 120.644 120.400 -0.115 0.000 2.123 77 D HA -0.225 4.413 4.640 -0.004 0.000 0.196 77 D C 2.081 178.349 176.300 -0.052 0.000 0.992 77 D CA 1.139 55.100 54.000 -0.066 0.000 0.833 77 D CB -0.161 40.610 40.800 -0.048 0.000 0.954 77 D HN 0.084 nan 8.370 nan 0.000 0.455 78 K N 0.420 120.786 120.400 -0.056 0.000 2.097 78 K HA -0.019 4.299 4.320 -0.004 0.000 0.206 78 K C 2.032 178.609 176.600 -0.037 0.000 1.049 78 K CA 0.778 57.041 56.287 -0.040 0.000 0.933 78 K CB -0.394 32.084 32.500 -0.036 0.000 0.717 78 K HN 0.145 nan 8.250 nan 0.000 0.442 79 L N 0.502 121.695 121.223 -0.051 0.000 2.156 79 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 79 L C 2.270 179.122 176.870 -0.029 0.000 1.095 79 L CA 1.638 56.455 54.840 -0.038 0.000 0.770 79 L CB -0.407 41.622 42.059 -0.049 0.000 0.914 79 L HN 0.418 nan 8.230 nan 0.000 0.439 80 E N 0.780 120.959 120.200 -0.035 0.000 2.442 80 E HA -0.088 4.259 4.350 -0.004 0.000 0.195 80 E C 0.852 177.441 176.600 -0.019 0.000 1.030 80 E CA -0.133 56.252 56.400 -0.024 0.000 0.869 80 E CB 0.048 29.732 29.700 -0.026 0.000 0.857 80 E HN 0.580 nan 8.360 nan 0.000 0.505 81 E N 0.000 120.188 120.200 -0.020 0.000 2.725 81 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 81 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 81 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440