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 1e7o_1_A DATA FIRST_RESID 4 DATA SEQUENCE TGKELVLVLY DYQEKSPREL TVKKGDILTL LNSTNKDWWK IEVNDRQGFV DATA SEQUENCE PAAYLKKLD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.654 174.700 -0.076 0.000 1.109 4 T CA 0.000 62.049 62.100 -0.086 0.000 1.349 4 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 5 G N 0.849 109.596 108.800 -0.087 0.000 4.338 5 G HA2 0.144 4.103 3.960 -0.002 0.000 0.195 5 G HA3 0.144 4.103 3.960 -0.002 0.000 0.195 5 G C -0.583 174.273 174.900 -0.074 0.000 1.164 5 G CA -0.449 44.607 45.100 -0.073 0.000 0.872 5 G HN 0.758 nan 8.290 nan 0.000 0.301 6 K N 1.771 122.132 120.400 -0.065 0.000 3.084 6 K HA 0.418 4.737 4.320 -0.002 0.000 0.172 6 K C -0.267 176.299 176.600 -0.057 0.000 1.078 6 K CA -0.159 56.094 56.287 -0.057 0.000 0.875 6 K CB 1.580 34.055 32.500 -0.043 0.000 1.064 6 K HN 0.539 nan 8.250 nan 0.000 0.597 7 E N 0.605 120.761 120.200 -0.073 0.000 3.466 7 E HA 0.498 4.847 4.350 -0.002 0.000 0.265 7 E C -0.463 176.106 176.600 -0.052 0.000 1.291 7 E CA -0.696 55.663 56.400 -0.067 0.000 1.226 7 E CB 0.909 30.552 29.700 -0.095 0.000 1.404 7 E HN 0.116 nan 8.360 nan 0.000 0.697 8 L N 1.079 122.277 121.223 -0.041 0.000 2.431 8 L HA 0.468 4.807 4.340 -0.002 0.000 0.266 8 L C -1.106 175.767 176.870 0.005 0.000 0.978 8 L CA -0.998 53.832 54.840 -0.017 0.000 0.822 8 L CB 1.986 44.038 42.059 -0.012 0.000 1.310 8 L HN 0.318 nan 8.230 nan 0.000 0.409 9 V N 0.704 120.637 119.914 0.032 0.000 2.841 9 V HA 0.566 4.685 4.120 -0.002 0.000 0.310 9 V C -0.862 175.268 176.094 0.059 0.000 1.090 9 V CA -0.888 61.462 62.300 0.083 0.000 0.930 9 V CB 2.284 34.218 31.823 0.185 0.000 1.014 9 V HN 0.600 nan 8.190 nan 0.000 0.425 10 L N 5.515 126.767 121.223 0.048 0.000 2.255 10 L HA 0.607 4.945 4.340 -0.002 0.000 0.289 10 L C 0.365 177.233 176.870 -0.003 0.000 1.046 10 L CA -0.325 54.521 54.840 0.010 0.000 0.816 10 L CB 1.440 43.489 42.059 -0.016 0.000 1.197 10 L HN 0.868 nan 8.230 nan 0.000 0.427 11 V N 4.989 124.906 119.914 0.005 0.000 2.356 11 V HA 0.028 4.147 4.120 -0.002 0.000 0.244 11 V C 1.404 177.451 176.094 -0.077 0.000 1.120 11 V CA 0.091 62.402 62.300 0.018 0.000 1.181 11 V CB -0.897 30.964 31.823 0.064 0.000 1.244 11 V HN 0.920 nan 8.190 nan 0.000 0.487 12 L N 2.973 124.064 121.223 -0.219 0.000 2.187 12 L HA -0.011 4.327 4.340 -0.002 0.000 0.213 12 L C 0.706 177.118 176.870 -0.763 0.000 1.100 12 L CA 1.660 56.153 54.840 -0.578 0.000 0.765 12 L CB -0.679 40.816 42.059 -0.941 0.000 0.904 12 L HN 0.637 nan 8.230 nan 0.000 0.437 13 Y N -2.178 118.048 120.300 -0.125 0.000 2.698 13 Y HA 0.362 4.911 4.550 -0.002 0.000 0.332 13 Y C -0.432 175.504 175.900 0.060 0.000 1.119 13 Y CA -1.706 56.306 58.100 -0.147 0.000 1.109 13 Y CB 0.520 38.672 38.460 -0.513 0.000 1.308 13 Y HN -0.262 nan 8.280 nan 0.000 0.499 14 D N 0.542 121.108 120.400 0.276 0.000 2.339 14 D HA 0.161 4.800 4.640 -0.002 0.000 0.241 14 D C -1.492 175.054 176.300 0.410 0.000 1.183 14 D CA 0.058 54.211 54.000 0.255 0.000 0.859 14 D CB 0.234 41.120 40.800 0.143 0.000 1.067 14 D HN 0.300 nan 8.370 nan 0.000 0.484 15 Y N 3.079 123.539 120.300 0.265 0.000 2.323 15 Y HA 0.197 4.744 4.550 -0.005 0.000 0.331 15 Y C -0.293 175.627 175.900 0.034 0.000 1.092 15 Y CA -0.840 57.348 58.100 0.147 0.000 1.150 15 Y CB 0.953 39.369 38.460 -0.073 0.000 1.200 15 Y HN 0.296 nan 8.280 nan 0.000 0.472 16 Q N 4.736 124.121 119.800 -0.692 0.000 2.271 16 Q HA 0.210 4.549 4.340 -0.002 0.000 0.258 16 Q C -0.826 174.878 176.000 -0.493 0.000 0.936 16 Q CA -0.747 54.791 55.803 -0.442 0.000 0.909 16 Q CB 1.588 30.130 28.738 -0.326 0.000 1.253 16 Q HN 0.843 nan 8.270 nan 0.000 0.440 17 E N 2.323 122.433 120.200 -0.151 0.000 2.351 17 E HA 0.003 4.352 4.350 -0.002 0.000 0.266 17 E C -0.331 176.259 176.600 -0.017 0.000 1.031 17 E CA 0.173 56.566 56.400 -0.012 0.000 0.911 17 E CB 0.558 30.285 29.700 0.045 0.000 0.986 17 E HN 0.599 nan 8.360 nan 0.000 0.446 18 K N 2.042 122.480 120.400 0.063 0.000 2.387 18 K HA 0.098 4.417 4.320 -0.002 0.000 0.197 18 K C 0.216 176.880 176.600 0.106 0.000 1.127 18 K CA 0.202 56.530 56.287 0.069 0.000 0.950 18 K CB 0.794 33.346 32.500 0.087 0.000 1.017 18 K HN 0.508 nan 8.250 nan 0.000 0.519 19 S N -0.096 115.713 115.700 0.182 0.000 2.627 19 S HA 0.327 4.796 4.470 -0.002 0.000 0.283 19 S C -2.364 172.332 174.600 0.160 0.000 1.127 19 S CA -1.412 56.867 58.200 0.132 0.000 0.863 19 S CB 2.037 65.287 63.200 0.083 0.000 1.121 19 S HN -0.234 nan 8.310 nan 0.000 0.479 20 P HA -0.242 nan 4.420 nan 0.000 0.216 20 P C 1.441 178.850 177.300 0.182 0.000 1.150 20 P CA 1.438 64.607 63.100 0.116 0.000 0.843 20 P CB -0.164 31.579 31.700 0.071 0.000 0.787 21 R N 0.979 121.590 120.500 0.184 0.000 2.139 21 R HA -0.112 4.226 4.340 -0.002 0.000 0.243 21 R C 1.298 177.954 176.300 0.592 0.000 1.145 21 R CA 0.929 57.199 56.100 0.283 0.000 0.976 21 R CB -0.973 29.291 30.300 -0.060 0.000 0.866 21 R HN 0.377 nan 8.270 nan 0.000 0.449 22 E N 1.524 122.052 120.200 0.546 0.000 2.254 22 E HA 0.432 4.781 4.350 -0.002 0.000 0.261 22 E C -0.719 176.015 176.600 0.224 0.000 1.051 22 E CA -1.141 55.476 56.400 0.363 0.000 0.902 22 E CB 1.202 31.043 29.700 0.235 0.000 1.168 22 E HN 0.150 nan 8.360 nan 0.000 0.423 23 L N -1.871 119.433 121.223 0.135 0.000 2.393 23 L HA 0.467 4.806 4.340 -0.002 0.000 0.260 23 L C -0.264 176.681 176.870 0.124 0.000 1.002 23 L CA -1.084 53.823 54.840 0.112 0.000 0.818 23 L CB 1.152 43.258 42.059 0.080 0.000 1.369 23 L HN 0.565 nan 8.230 nan 0.000 0.412 24 T N 0.254 114.869 114.554 0.101 0.000 2.884 24 T HA 0.634 4.983 4.350 -0.002 0.000 0.298 24 T C 0.163 174.922 174.700 0.098 0.000 0.998 24 T CA -0.443 61.718 62.100 0.102 0.000 1.124 24 T CB 1.046 69.948 68.868 0.056 0.000 0.931 24 T HN 0.969 nan 8.240 nan 0.000 0.531 25 V N -0.671 119.321 119.914 0.131 0.000 2.876 25 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 25 V C -0.742 175.419 176.094 0.113 0.000 1.085 25 V CA -1.268 61.096 62.300 0.108 0.000 0.945 25 V CB 2.246 34.135 31.823 0.108 0.000 1.017 25 V HN 0.675 nan 8.190 nan 0.000 0.428 26 K N 3.289 123.735 120.400 0.076 0.000 2.281 26 K HA 0.306 4.625 4.320 -0.002 0.000 0.272 26 K C 0.015 176.647 176.600 0.053 0.000 1.048 26 K CA -0.430 55.895 56.287 0.063 0.000 0.898 26 K CB 1.098 33.622 32.500 0.040 0.000 1.128 26 K HN 1.017 nan 8.250 nan 0.000 0.460 27 K N 1.789 122.226 120.400 0.061 0.000 2.548 27 K HA -0.181 4.138 4.320 -0.002 0.000 0.277 27 K C 0.609 177.201 176.600 -0.012 0.000 1.001 27 K CA 1.824 58.122 56.287 0.018 0.000 1.102 27 K CB -0.065 32.438 32.500 0.005 0.000 0.848 27 K HN 0.836 nan 8.250 nan 0.000 0.487 28 G N 3.057 111.834 108.800 -0.037 0.000 2.213 28 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.226 28 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.226 28 G C -0.534 174.356 174.900 -0.017 0.000 0.992 28 G CA 0.139 45.218 45.100 -0.035 0.000 0.632 28 G HN 0.729 nan 8.290 nan 0.000 0.511 29 D N 0.763 121.161 120.400 -0.002 0.000 2.348 29 D HA 0.476 5.115 4.640 -0.002 0.000 0.253 29 D C 0.695 176.998 176.300 0.005 0.000 1.161 29 D CA 0.146 54.149 54.000 0.005 0.000 0.876 29 D CB 0.871 41.681 40.800 0.017 0.000 1.160 29 D HN 0.337 nan 8.370 nan 0.000 0.459 30 I N 3.824 124.395 120.570 0.002 0.000 2.297 30 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 30 I C -0.055 176.065 176.117 0.006 0.000 1.033 30 I CA -0.378 60.925 61.300 0.004 0.000 1.253 30 I CB 0.437 38.436 38.000 -0.001 0.000 1.396 30 I HN 0.075 nan 8.210 nan 0.000 0.476 31 L N 4.847 126.077 121.223 0.012 0.000 2.313 31 L HA 0.491 4.830 4.340 -0.002 0.000 0.268 31 L C 0.382 177.250 176.870 -0.002 0.000 1.010 31 L CA -0.925 53.919 54.840 0.006 0.000 0.814 31 L CB 1.871 43.936 42.059 0.010 0.000 1.304 31 L HN 0.502 nan 8.230 nan 0.000 0.441 32 T N 0.529 115.074 114.554 -0.015 0.000 2.761 32 T HA 0.234 4.583 4.350 -0.002 0.000 0.287 32 T C -0.262 174.413 174.700 -0.043 0.000 0.931 32 T CA -0.464 61.618 62.100 -0.030 0.000 1.164 32 T CB 0.169 69.017 68.868 -0.033 0.000 0.876 32 T HN 0.309 nan 8.240 nan 0.000 0.534 33 L N 5.417 126.606 121.223 -0.056 0.000 2.433 33 L HA 0.304 4.643 4.340 -0.002 0.000 0.284 33 L C 0.107 176.899 176.870 -0.130 0.000 1.120 33 L CA -0.260 54.523 54.840 -0.095 0.000 0.879 33 L CB -0.841 41.134 42.059 -0.140 0.000 1.232 33 L HN 0.544 nan 8.230 nan 0.000 0.454 34 L N 3.516 124.663 121.223 -0.126 0.000 2.195 34 L HA 0.195 4.534 4.340 -0.002 0.000 0.210 34 L C 0.900 177.673 176.870 -0.162 0.000 1.167 34 L CA 0.594 55.357 54.840 -0.128 0.000 2.087 34 L CB -0.777 41.207 42.059 -0.124 0.000 1.781 34 L HN 0.703 nan 8.230 nan 0.000 0.963 35 N N 0.318 118.924 118.700 -0.158 0.000 2.406 35 N HA -0.081 4.658 4.740 -0.002 0.000 0.269 35 N C 0.314 175.698 175.510 -0.210 0.000 1.210 35 N CA 0.384 53.349 53.050 -0.142 0.000 0.966 35 N CB 0.454 38.891 38.487 -0.084 0.000 1.293 35 N HN 0.275 nan 8.380 nan 0.000 0.491 36 S N 1.952 117.440 115.700 -0.352 0.000 2.679 36 S HA 0.033 4.502 4.470 -0.002 0.000 0.233 36 S C 0.117 174.478 174.600 -0.399 0.000 0.951 36 S CA -0.519 57.235 58.200 -0.744 0.000 0.973 36 S CB -0.429 62.282 63.200 -0.814 0.000 0.778 36 S HN 0.636 nan 8.310 nan 0.000 0.477 37 T N 0.658 115.150 114.554 -0.104 0.000 2.767 37 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 37 T C -0.436 174.388 174.700 0.206 0.000 0.963 37 T CA -0.695 61.433 62.100 0.046 0.000 1.019 37 T CB 0.880 69.777 68.868 0.049 0.000 0.923 37 T HN 0.191 nan 8.240 nan 0.000 0.468 38 N N 1.523 120.380 118.700 0.263 0.000 4.016 38 N HA -0.131 4.608 4.740 -0.002 0.000 0.268 38 N C 0.387 176.149 175.510 0.421 0.000 1.427 38 N CA 0.203 53.440 53.050 0.312 0.000 1.534 38 N CB -0.390 38.295 38.487 0.331 0.000 1.205 38 N HN 0.916 nan 8.380 nan 0.000 0.553 39 K N 0.816 121.394 120.400 0.296 0.000 2.127 39 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 39 K C -0.501 176.159 176.600 0.100 0.000 1.047 39 K CA 1.672 58.103 56.287 0.241 0.000 0.927 39 K CB 0.076 32.662 32.500 0.144 0.000 0.716 39 K HN 0.538 nan 8.250 nan 0.000 0.450 40 D N -0.992 119.490 120.400 0.136 0.000 2.453 40 D HA 0.102 4.741 4.640 -0.002 0.000 0.238 40 D C -1.130 175.375 176.300 0.341 0.000 1.088 40 D CA -0.313 53.766 54.000 0.132 0.000 0.854 40 D CB 0.405 41.287 40.800 0.136 0.000 1.076 40 D HN 0.177 nan 8.370 nan 0.000 0.533 41 W N 2.060 123.299 121.300 -0.101 0.000 3.124 41 W HA -0.141 4.517 4.660 -0.004 0.000 0.444 41 W C -0.942 175.773 176.519 0.327 0.000 1.759 41 W CA -0.799 56.568 57.345 0.035 0.000 0.513 41 W CB -1.233 28.251 29.460 0.039 0.000 2.882 41 W HN 0.398 nan 8.180 nan 0.000 0.544 42 W N 3.139 124.515 121.300 0.127 0.000 2.253 42 W HA 0.556 5.213 4.660 -0.004 0.000 0.348 42 W C 0.570 177.066 176.519 -0.038 0.000 1.229 42 W CA -1.469 55.922 57.345 0.076 0.000 1.335 42 W CB 0.773 30.218 29.460 -0.026 0.000 1.165 42 W HN -0.029 nan 8.180 nan 0.000 0.631 43 K N 2.523 122.915 120.400 -0.014 0.000 2.265 43 K HA 0.560 4.879 4.320 -0.002 0.000 0.267 43 K C -0.646 175.810 176.600 -0.239 0.000 0.994 43 K CA -0.188 55.803 56.287 -0.494 0.000 0.860 43 K CB 0.355 32.361 32.500 -0.824 0.000 1.099 43 K HN 0.414 nan 8.250 nan 0.000 0.448 44 I N 1.836 122.290 120.570 -0.193 0.000 3.264 44 I HA 0.295 4.464 4.170 -0.002 0.000 0.309 44 I C -0.370 175.688 176.117 -0.097 0.000 1.099 44 I CA -0.934 60.306 61.300 -0.101 0.000 0.989 44 I CB 2.107 40.082 38.000 -0.040 0.000 1.250 44 I HN 0.644 nan 8.210 nan 0.000 0.478 45 E N 2.253 122.419 120.200 -0.057 0.000 3.303 45 E HA 0.236 4.585 4.350 -0.002 0.000 0.215 45 E C -1.090 175.500 176.600 -0.017 0.000 1.181 45 E CA -0.380 55.996 56.400 -0.039 0.000 0.998 45 E CB 1.070 30.747 29.700 -0.039 0.000 1.312 45 E HN 0.458 nan 8.360 nan 0.000 0.412 46 V N 1.808 121.717 119.914 -0.007 0.000 2.364 46 V HA 0.341 4.460 4.120 -0.002 0.000 0.252 46 V C -0.658 175.441 176.094 0.009 0.000 1.075 46 V CA -0.750 61.553 62.300 0.005 0.000 1.033 46 V CB -0.746 31.086 31.823 0.016 0.000 1.116 46 V HN 0.673 nan 8.190 nan 0.000 0.488 47 N N 2.965 121.668 118.700 0.006 0.000 3.923 47 N HA -0.188 4.551 4.740 -0.002 0.000 0.306 47 N C -0.381 175.134 175.510 0.007 0.000 2.133 47 N CA 1.236 54.291 53.050 0.007 0.000 2.838 47 N CB -0.810 37.684 38.487 0.012 0.000 0.433 47 N HN 0.982 nan 8.380 nan 0.000 0.727 48 D N 2.278 122.681 120.400 0.005 0.000 5.698 48 D HA -0.150 4.489 4.640 -0.002 0.000 0.147 48 D C 0.359 176.666 176.300 0.011 0.000 1.063 48 D CA 1.526 55.529 54.000 0.005 0.000 0.693 48 D CB 0.032 40.836 40.800 0.006 0.000 1.316 48 D HN 0.511 nan 8.370 nan 0.000 0.740 49 R N 1.295 121.800 120.500 0.009 0.000 2.073 49 R HA -0.107 4.232 4.340 -0.002 0.000 0.422 49 R C -0.435 175.872 176.300 0.011 0.000 1.156 49 R CA -0.233 55.877 56.100 0.017 0.000 0.701 49 R CB -0.397 29.920 30.300 0.029 0.000 2.352 49 R HN 0.520 nan 8.270 nan 0.000 0.552 50 Q N 0.705 120.503 119.800 -0.002 0.000 2.396 50 Q HA 0.732 5.071 4.340 -0.002 0.000 0.221 50 Q C 0.833 176.826 176.000 -0.011 0.000 1.025 50 Q CA 0.114 55.895 55.803 -0.036 0.000 0.946 50 Q CB 1.163 29.853 28.738 -0.080 0.000 1.224 50 Q HN 0.702 nan 8.270 nan 0.000 0.539 51 G N -0.541 108.216 108.800 -0.072 0.000 2.489 51 G HA2 0.506 4.464 3.960 -0.002 0.000 0.305 51 G HA3 0.506 4.464 3.960 -0.002 0.000 0.305 51 G C -1.909 172.928 174.900 -0.105 0.000 1.311 51 G CA -0.804 44.330 45.100 0.057 0.000 0.813 51 G HN 0.329 nan 8.290 nan 0.000 0.480 52 F N -0.899 119.089 119.950 0.064 0.000 2.556 52 F HA 0.863 5.392 4.527 0.002 0.000 0.327 52 F C 0.273 175.745 175.800 -0.546 0.000 1.059 52 F CA -1.038 56.926 58.000 -0.059 0.000 0.953 52 F CB 2.504 41.709 39.000 0.342 0.000 1.227 52 F HN 0.309 nan 8.300 nan 0.000 0.478 53 V N 1.274 120.844 119.914 -0.573 0.000 3.000 53 V HA 0.330 4.449 4.120 -0.002 0.000 0.300 53 V C -2.543 172.934 176.094 -1.028 0.000 1.251 53 V CA -2.014 59.661 62.300 -1.042 0.000 0.972 53 V CB 2.395 33.845 31.823 -0.622 0.000 1.065 53 V HN 0.448 nan 8.190 nan 0.000 0.431 54 P HA 0.088 nan 4.420 nan 0.000 0.269 54 P C 0.499 177.396 177.300 -0.672 0.000 1.211 54 P CA 0.693 63.270 63.100 -0.871 0.000 0.781 54 P CB 0.674 31.893 31.700 -0.801 0.000 0.877 55 A N 2.908 125.309 122.820 -0.698 0.000 1.840 55 A HA -0.090 4.229 4.320 -0.002 0.000 0.214 55 A C 2.161 179.429 177.584 -0.528 0.000 1.198 55 A CA 1.971 53.371 52.037 -1.062 0.000 0.608 55 A CB -1.818 16.590 19.000 -0.987 0.000 0.839 55 A HN 0.530 nan 8.150 nan 0.000 0.443 56 A N -1.424 121.268 122.820 -0.215 0.000 2.009 56 A HA -0.217 4.102 4.320 -0.002 0.000 0.222 56 A C 2.045 179.729 177.584 0.167 0.000 1.175 56 A CA 2.041 54.075 52.037 -0.005 0.000 0.651 56 A CB -0.878 18.148 19.000 0.043 0.000 0.815 56 A HN 0.621 nan 8.150 nan 0.000 0.459 57 Y N -0.727 119.527 120.300 -0.076 0.000 2.314 57 Y HA 0.158 4.710 4.550 0.003 0.000 0.293 57 Y C 0.858 176.753 175.900 -0.009 0.000 1.129 57 Y CA 0.341 58.511 58.100 0.116 0.000 1.201 57 Y CB -0.217 38.218 38.460 -0.042 0.000 0.999 57 Y HN 0.139 nan 8.280 nan 0.000 0.541 58 L N 1.359 122.586 121.223 0.007 0.000 2.264 58 L HA 0.319 4.658 4.340 -0.002 0.000 0.289 58 L C -0.159 176.750 176.870 0.066 0.000 1.044 58 L CA -0.872 53.984 54.840 0.028 0.000 0.807 58 L CB 1.007 43.126 42.059 0.099 0.000 1.192 58 L HN -0.255 nan 8.230 nan 0.000 0.425 59 K N 5.282 125.730 120.400 0.081 0.000 2.253 59 K HA 0.282 4.600 4.320 -0.002 0.000 0.277 59 K C -0.233 176.456 176.600 0.149 0.000 1.053 59 K CA -0.569 55.773 56.287 0.092 0.000 0.892 59 K CB 0.632 33.140 32.500 0.014 0.000 1.102 59 K HN 0.418 nan 8.250 nan 0.000 0.469 60 K N 4.067 124.598 120.400 0.218 0.000 2.632 60 K HA 0.323 4.642 4.320 -0.002 0.000 0.267 60 K C -0.077 176.569 176.600 0.076 0.000 1.028 60 K CA -0.531 55.847 56.287 0.152 0.000 1.045 60 K CB 0.195 32.784 32.500 0.148 0.000 1.400 60 K HN 0.529 nan 8.250 nan 0.000 0.522 61 L N -1.794 119.447 121.223 0.031 0.000 3.096 61 L HA 0.454 4.793 4.340 -0.002 0.000 0.272 61 L C -0.794 176.080 176.870 0.007 0.000 1.311 61 L CA -0.630 54.220 54.840 0.017 0.000 0.943 61 L CB -0.353 41.708 42.059 0.003 0.000 1.348 61 L HN 0.842 nan 8.230 nan 0.000 0.562 62 D N 0.000 120.412 120.400 0.021 0.000 0.000 62 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 62 D CA 0.000 54.008 54.000 0.014 0.000 0.000 62 D CB 0.000 40.807 40.800 0.011 0.000 0.000 62 D HN 0.000 nan 8.370 nan 0.000 0.000