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 1vbc_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSXXXXX XSTINYTTIN YYKDSASNAA SKQDYSQDPS DATA SEQUENCE KFTEPLKDVL IKTAPALN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 3 A N 0.440 123.252 122.820 -0.014 0.000 2.450 3 A HA 0.645 4.965 4.320 -0.000 0.000 0.255 3 A C 0.264 177.823 177.584 -0.042 0.000 1.096 3 A CA 0.044 52.067 52.037 -0.024 0.000 0.778 3 A CB 0.788 19.781 19.000 -0.013 0.000 1.031 3 A HN 0.389 nan 8.150 nan 0.000 0.494 4 Q N 2.105 121.870 119.800 -0.058 0.000 2.303 4 Q HA 0.533 4.873 4.340 -0.000 0.000 0.257 4 Q C -1.261 174.658 176.000 -0.135 0.000 0.941 4 Q CA -0.054 55.700 55.803 -0.082 0.000 0.931 4 Q CB 1.193 29.887 28.738 -0.074 0.000 1.215 4 Q HN 0.477 nan 8.270 nan 0.000 0.437 5 V N 3.906 123.729 119.914 -0.153 0.000 2.487 5 V HA 0.781 4.901 4.120 -0.000 0.000 0.298 5 V C -0.771 175.160 176.094 -0.270 0.000 1.028 5 V CA -0.467 61.704 62.300 -0.216 0.000 0.860 5 V CB 1.622 33.369 31.823 -0.127 0.000 0.991 5 V HN 0.947 nan 8.190 nan 0.000 0.427 6 S N 2.210 117.627 115.700 -0.472 0.000 2.579 6 S HA 0.597 5.067 4.470 -0.000 0.000 0.272 6 S C -0.618 173.811 174.600 -0.286 0.000 1.141 6 S CA -0.852 57.117 58.200 -0.386 0.000 0.843 6 S CB 1.807 64.779 63.200 -0.379 0.000 1.122 6 S HN 0.477 nan 8.310 nan 0.000 0.468 7 S N 1.785 117.450 115.700 -0.059 0.000 2.510 7 S HA 0.186 4.656 4.470 -0.000 0.000 0.279 7 S C 0.132 174.854 174.600 0.204 0.000 1.284 7 S CA -0.447 57.791 58.200 0.064 0.000 1.059 7 S CB 0.030 63.261 63.200 0.051 0.000 0.901 7 S HN 0.596 nan 8.310 nan 0.000 0.491 8 Q N 2.039 121.986 119.800 0.244 0.000 2.373 8 Q HA 0.125 4.465 4.340 -0.000 0.000 0.255 8 Q C 0.129 176.178 176.000 0.081 0.000 0.980 8 Q CA 0.061 55.973 55.803 0.180 0.000 0.882 8 Q CB 0.596 29.395 28.738 0.103 0.000 1.249 8 Q HN 0.448 nan 8.270 nan 0.000 0.438 9 K N 2.532 122.957 120.400 0.042 0.000 2.183 9 K HA 0.149 4.469 4.320 -0.000 0.000 0.272 9 K C -1.051 175.535 176.600 -0.023 0.000 1.113 9 K CA -0.289 56.011 56.287 0.022 0.000 0.949 9 K CB 0.167 32.680 32.500 0.022 0.000 1.365 9 K HN 0.374 nan 8.250 nan 0.000 0.420 10 V N 4.496 124.379 119.914 -0.051 0.000 2.458 10 V HA -0.021 4.099 4.120 -0.000 0.000 0.287 10 V C 1.450 177.393 176.094 -0.252 0.000 1.009 10 V CA 0.457 62.636 62.300 -0.203 0.000 1.091 10 V CB 0.693 32.302 31.823 -0.355 0.000 0.960 10 V HN 0.988 nan 8.190 nan 0.000 0.476 11 G N 4.169 112.848 108.800 -0.201 0.000 2.583 11 G HA2 0.274 4.234 3.960 -0.000 0.000 0.215 11 G HA3 0.274 4.234 3.960 -0.000 0.000 0.215 11 G C 0.661 175.490 174.900 -0.118 0.000 1.481 11 G CA 0.351 45.388 45.100 -0.106 0.000 0.948 11 G HN 0.975 nan 8.290 nan 0.000 0.511 12 A N 1.106 123.874 122.820 -0.086 0.000 2.410 12 A HA 0.442 4.762 4.320 -0.000 0.000 0.292 12 A C -0.278 177.264 177.584 -0.069 0.000 1.232 12 A CA -0.410 51.617 52.037 -0.017 0.000 0.893 12 A CB -0.579 18.420 19.000 -0.002 0.000 1.131 12 A HN 0.554 nan 8.150 nan 0.000 0.530 13 H N 2.355 121.428 119.070 0.005 0.000 2.800 13 H HA 0.087 4.643 4.556 -0.000 0.000 0.291 13 H C 0.423 175.754 175.328 0.006 0.000 1.076 13 H CA -0.062 55.990 56.048 0.007 0.000 1.452 13 H CB 0.849 30.615 29.762 0.008 0.000 1.461 13 H HN 0.889 nan 8.280 nan 0.000 0.488 14 E N 3.381 123.636 120.200 0.091 0.000 2.437 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.263 14 E C -0.356 176.284 176.600 0.067 0.000 1.030 14 E CA -0.280 56.157 56.400 0.061 0.000 0.934 14 E CB 0.455 30.177 29.700 0.036 0.000 0.943 14 E HN 0.593 nan 8.360 nan 0.000 0.444 15 N N 2.352 121.078 118.700 0.045 0.000 3.059 15 N HA 0.007 4.747 4.740 -0.000 0.000 0.321 15 N C -1.127 174.401 175.510 0.029 0.000 1.224 15 N CA -0.275 52.795 53.050 0.034 0.000 1.197 15 N CB 0.318 38.819 38.487 0.023 0.000 1.453 15 N HN 0.234 nan 8.380 nan 0.000 0.544 24 T N 5.577 120.165 114.554 0.057 0.000 2.737 24 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 24 T C -0.071 174.658 174.700 0.047 0.000 0.922 24 T CA -0.248 61.884 62.100 0.053 0.000 1.079 24 T CB -0.550 68.342 68.868 0.039 0.000 0.892 24 T HN 0.490 nan 8.240 nan 0.000 0.514 25 I N 5.898 126.499 120.570 0.053 0.000 2.359 25 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 25 I C 0.382 176.544 176.117 0.074 0.000 0.987 25 I CA -1.074 60.258 61.300 0.052 0.000 1.225 25 I CB 1.239 39.264 38.000 0.041 0.000 1.366 25 I HN 0.561 nan 8.210 nan 0.000 0.466 26 N N 5.172 123.911 118.700 0.065 0.000 2.459 26 N HA 0.493 5.233 4.740 -0.000 0.000 0.288 26 N C -1.118 174.474 175.510 0.137 0.000 1.186 26 N CA -0.463 52.625 53.050 0.063 0.000 0.917 26 N CB 1.984 40.461 38.487 -0.016 0.000 1.219 26 N HN 0.524 nan 8.380 nan 0.000 0.525 27 Y N -2.441 117.859 120.300 0.001 0.000 2.512 27 Y HA 0.633 5.183 4.550 -0.000 0.000 0.348 27 Y C -0.666 175.235 175.900 0.001 0.000 0.990 27 Y CA -0.921 57.179 58.100 0.001 0.000 1.033 27 Y CB 0.905 39.364 38.460 -0.001 0.000 1.259 27 Y HN 0.185 nan 8.280 nan 0.000 0.461 28 T N 2.543 117.140 114.554 0.073 0.000 2.859 28 T HA 0.607 4.957 4.350 -0.000 0.000 0.281 28 T C -0.776 173.966 174.700 0.069 0.000 1.005 28 T CA -0.553 61.542 62.100 -0.008 0.000 1.025 28 T CB 1.362 70.237 68.868 0.012 0.000 0.977 28 T HN 0.757 nan 8.240 nan 0.000 0.458 29 T N 3.170 117.725 114.554 0.002 0.000 2.848 29 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 29 T C -0.644 174.017 174.700 -0.064 0.000 0.995 29 T CA -0.490 61.615 62.100 0.008 0.000 0.970 29 T CB 0.715 69.603 68.868 0.033 0.000 0.976 29 T HN 0.426 nan 8.240 nan 0.000 0.441 30 I N 3.250 123.728 120.570 -0.154 0.000 2.499 30 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 30 I C -0.506 175.254 176.117 -0.595 0.000 1.048 30 I CA -1.036 60.114 61.300 -0.250 0.000 1.062 30 I CB 1.926 39.868 38.000 -0.097 0.000 1.238 30 I HN 0.449 nan 8.210 nan 0.000 0.426 31 N N 5.485 123.962 118.700 -0.373 0.000 2.430 31 N HA 0.127 4.867 4.740 -0.000 0.000 0.265 31 N C -0.029 175.303 175.510 -0.298 0.000 1.100 31 N CA -0.029 52.811 53.050 -0.350 0.000 0.961 31 N CB 1.011 39.432 38.487 -0.110 0.000 1.075 31 N HN 0.467 nan 8.380 nan 0.000 0.478 32 Y N 0.694 120.968 120.300 -0.044 0.000 2.510 32 Y HA 0.171 4.721 4.550 -0.000 0.000 0.273 32 Y C -0.058 175.593 175.900 -0.415 0.000 1.119 32 Y CA -0.071 57.862 58.100 -0.278 0.000 1.286 32 Y CB -0.166 38.010 38.460 -0.474 0.000 1.061 32 Y HN 0.436 nan 8.280 nan 0.000 0.542 33 Y N -0.222 120.147 120.300 0.115 0.000 2.429 33 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 33 Y C 1.353 177.274 175.900 0.037 0.000 1.004 33 Y CA -1.668 56.476 58.100 0.073 0.000 1.075 33 Y CB 1.580 40.078 38.460 0.064 0.000 1.214 33 Y HN -0.304 nan 8.280 nan 0.000 0.455 34 K N 0.810 121.324 120.400 0.190 0.000 2.026 34 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 34 K C -0.434 176.223 176.600 0.095 0.000 1.048 34 K CA 1.163 57.516 56.287 0.110 0.000 0.929 34 K CB -0.029 32.522 32.500 0.085 0.000 0.713 34 K HN 0.720 nan 8.250 nan 0.000 0.439 35 D N 1.336 121.796 120.400 0.100 0.000 2.346 35 D HA -0.046 4.594 4.640 -0.000 0.000 0.260 35 D C 1.002 177.327 176.300 0.042 0.000 1.252 35 D CA 0.153 54.185 54.000 0.053 0.000 0.895 35 D CB 1.531 42.348 40.800 0.028 0.000 1.097 35 D HN 0.325 nan 8.370 nan 0.000 0.489 36 S N 2.363 118.081 115.700 0.031 0.000 2.420 36 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 36 S C 1.979 176.582 174.600 0.004 0.000 1.023 36 S CA 0.964 59.177 58.200 0.021 0.000 0.991 36 S CB -0.076 63.134 63.200 0.017 0.000 0.792 36 S HN 0.538 nan 8.310 nan 0.000 0.488 37 A N 1.540 124.356 122.820 -0.007 0.000 1.978 37 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 37 A C 2.408 179.962 177.584 -0.049 0.000 1.170 37 A CA 1.780 53.802 52.037 -0.025 0.000 0.636 37 A CB -1.163 17.820 19.000 -0.029 0.000 0.810 37 A HN 0.569 nan 8.150 nan 0.000 0.448 38 S N 0.269 115.926 115.700 -0.072 0.000 2.474 38 S HA -0.050 4.419 4.470 -0.000 0.000 0.235 38 S C 0.686 175.244 174.600 -0.071 0.000 0.997 38 S CA 0.091 58.200 58.200 -0.153 0.000 0.949 38 S CB -0.533 62.493 63.200 -0.290 0.000 0.766 38 S HN 0.733 nan 8.310 nan 0.000 0.517 39 N N 1.209 119.903 118.700 -0.010 0.000 2.508 39 N HA 0.391 5.131 4.740 -0.000 0.000 0.264 39 N C 0.052 175.562 175.510 0.000 0.000 1.216 39 N CA -0.327 52.730 53.050 0.011 0.000 0.943 39 N CB 0.489 38.982 38.487 0.010 0.000 1.113 39 N HN 0.199 nan 8.380 nan 0.000 0.447 40 A N 1.190 124.016 122.820 0.008 0.000 2.346 40 A HA 0.434 4.754 4.320 -0.000 0.000 0.255 40 A C 0.121 177.706 177.584 0.003 0.000 1.113 40 A CA -0.338 51.703 52.037 0.006 0.000 0.798 40 A CB -0.023 18.985 19.000 0.014 0.000 1.073 40 A HN 0.710 nan 8.150 nan 0.000 0.502 41 A N 0.173 122.993 122.820 -0.001 0.000 2.302 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.295 41 A C 1.345 178.934 177.584 0.008 0.000 1.235 41 A CA 0.413 52.448 52.037 -0.003 0.000 0.876 41 A CB 0.121 19.113 19.000 -0.013 0.000 1.133 41 A HN 1.558 nan 8.150 nan 0.000 0.533 42 S N 2.554 118.265 115.700 0.018 0.000 2.420 42 S HA -0.195 4.275 4.470 -0.000 0.000 0.237 42 S C 1.195 175.818 174.600 0.039 0.000 1.023 42 S CA 1.998 60.223 58.200 0.042 0.000 0.991 42 S CB -0.645 62.580 63.200 0.041 0.000 0.792 42 S HN 0.792 nan 8.310 nan 0.000 0.488 43 K N -0.342 120.062 120.400 0.007 0.000 3.013 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.275 43 K C -0.539 176.064 176.600 0.005 0.000 1.086 43 K CA 1.154 57.437 56.287 -0.007 0.000 0.814 43 K CB -1.457 31.032 32.500 -0.018 0.000 1.212 43 K HN 0.638 nan 8.250 nan 0.000 0.468 44 Q N 1.504 121.319 119.800 0.024 0.000 2.810 44 Q HA 0.131 4.471 4.340 -0.000 0.000 0.236 44 Q C -0.945 175.063 176.000 0.014 0.000 1.278 44 Q CA -0.167 55.660 55.803 0.039 0.000 1.065 44 Q CB 0.670 29.450 28.738 0.070 0.000 1.364 44 Q HN 0.094 nan 8.270 nan 0.000 0.570 45 D N 2.017 122.397 120.400 -0.033 0.000 2.233 45 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 45 D C -0.225 176.015 176.300 -0.100 0.000 1.074 45 D CA -0.425 53.491 54.000 -0.140 0.000 0.838 45 D CB 0.843 41.535 40.800 -0.179 0.000 1.124 45 D HN 0.314 nan 8.370 nan 0.000 0.475 46 Y N 0.284 120.595 120.300 0.018 0.000 2.314 46 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 46 Y C 0.668 176.580 175.900 0.019 0.000 1.266 46 Y CA -0.996 57.114 58.100 0.017 0.000 1.391 46 Y CB 0.345 38.813 38.460 0.014 0.000 1.306 46 Y HN 0.211 nan 8.280 nan 0.000 0.558 47 S N 1.277 117.126 115.700 0.250 0.000 2.776 47 S HA 0.758 5.228 4.470 -0.000 0.000 0.306 47 S C -0.823 173.900 174.600 0.206 0.000 1.114 47 S CA -0.729 57.570 58.200 0.166 0.000 0.973 47 S CB 1.802 65.057 63.200 0.092 0.000 1.250 47 S HN 0.966 nan 8.310 nan 0.000 0.549 48 Q N -0.891 118.988 119.800 0.132 0.000 2.707 48 Q HA 0.500 4.840 4.340 -0.000 0.000 0.307 48 Q C -1.985 174.055 176.000 0.067 0.000 0.934 48 Q CA -0.932 54.931 55.803 0.099 0.000 0.753 48 Q CB 0.629 29.430 28.738 0.104 0.000 1.478 48 Q HN 0.465 nan 8.270 nan 0.000 0.458 49 D N 1.012 121.432 120.400 0.034 0.000 2.389 49 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 49 D C -1.399 174.919 176.300 0.031 0.000 1.128 49 D CA -1.564 52.448 54.000 0.021 0.000 0.884 49 D CB 1.413 42.207 40.800 -0.010 0.000 1.194 49 D HN 0.343 nan 8.370 nan 0.000 0.441 50 P HA -0.099 nan 4.420 nan 0.000 0.220 50 P C 1.304 178.633 177.300 0.049 0.000 1.148 50 P CA 0.611 63.790 63.100 0.132 0.000 0.803 50 P CB 0.226 32.003 31.700 0.129 0.000 0.782 51 S N 1.518 117.211 115.700 -0.012 0.000 2.457 51 S HA -0.316 4.154 4.470 -0.000 0.000 0.269 51 S C 1.774 176.304 174.600 -0.116 0.000 1.139 51 S CA 2.658 60.829 58.200 -0.049 0.000 1.176 51 S CB -1.082 62.085 63.200 -0.055 0.000 1.088 51 S HN 0.537 nan 8.310 nan 0.000 0.443 52 K N 0.454 120.687 120.400 -0.277 0.000 2.152 52 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 52 K C 1.470 177.875 176.600 -0.325 0.000 1.048 52 K CA 1.862 57.922 56.287 -0.378 0.000 0.933 52 K CB -0.475 31.660 32.500 -0.609 0.000 0.721 52 K HN 0.423 nan 8.250 nan 0.000 0.447 53 F N 1.804 121.759 119.950 0.008 0.000 2.343 53 F HA 0.059 4.586 4.527 -0.000 0.000 0.286 53 F C 2.645 178.448 175.800 0.006 0.000 1.057 53 F CA 0.996 59.000 58.000 0.007 0.000 1.365 53 F CB -0.948 38.056 39.000 0.007 0.000 1.114 53 F HN 0.106 nan 8.300 nan 0.000 0.545 54 T N -2.405 112.259 114.554 0.183 0.000 3.055 54 T HA 0.054 4.403 4.350 -0.000 0.000 0.265 54 T C 0.613 175.348 174.700 0.058 0.000 1.111 54 T CA 0.739 62.903 62.100 0.106 0.000 1.118 54 T CB -0.177 68.743 68.868 0.087 0.000 0.909 54 T HN 0.215 nan 8.240 nan 0.000 0.501 55 E N 1.270 121.491 120.200 0.036 0.000 3.711 55 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 55 E C -2.646 173.955 176.600 0.001 0.000 1.198 55 E CA -1.250 55.160 56.400 0.016 0.000 1.150 55 E CB 1.419 31.123 29.700 0.007 0.000 1.297 55 E HN 0.177 nan 8.360 nan 0.000 0.399 56 P HA -0.019 nan 4.420 nan 0.000 0.279 56 P C -0.287 177.011 177.300 -0.003 0.000 1.451 56 P CA 0.391 63.488 63.100 -0.005 0.000 0.783 56 P CB -0.197 31.511 31.700 0.013 0.000 1.490 57 L N -0.085 121.136 121.223 -0.003 0.000 2.371 57 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 57 L C 2.002 178.869 176.870 -0.005 0.000 1.124 57 L CA -0.386 54.453 54.840 -0.001 0.000 0.816 57 L CB 0.917 42.977 42.059 0.001 0.000 1.129 57 L HN -0.096 nan 8.230 nan 0.000 0.448 58 K N 0.798 121.196 120.400 -0.004 0.000 2.057 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 58 K C -0.111 176.486 176.600 -0.005 0.000 1.050 58 K CA 1.057 57.341 56.287 -0.005 0.000 0.935 58 K CB 0.344 32.842 32.500 -0.003 0.000 0.715 58 K HN 0.579 nan 8.250 nan 0.000 0.439 59 D N 1.502 121.901 120.400 -0.003 0.000 2.485 59 D HA 0.114 4.754 4.640 -0.000 0.000 0.229 59 D C -1.149 175.149 176.300 -0.002 0.000 1.101 59 D CA -0.227 53.771 54.000 -0.003 0.000 0.906 59 D CB 1.522 42.321 40.800 -0.002 0.000 1.019 59 D HN -0.152 nan 8.370 nan 0.000 0.516 60 V N 3.448 123.360 119.914 -0.004 0.000 2.439 60 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 60 V C 0.788 176.881 176.094 -0.002 0.000 1.040 60 V CA -0.204 62.094 62.300 -0.003 0.000 1.002 60 V CB 0.382 32.201 31.823 -0.006 0.000 1.000 60 V HN 0.283 nan 8.190 nan 0.000 0.477 61 L N 5.314 126.537 121.223 0.000 0.000 2.375 61 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 61 L C 0.218 177.089 176.870 0.002 0.000 1.058 61 L CA -0.649 54.192 54.840 0.001 0.000 0.803 61 L CB 1.678 43.739 42.059 0.002 0.000 1.212 61 L HN 0.508 nan 8.230 nan 0.000 0.451 62 I N 2.342 122.913 120.570 0.001 0.000 2.471 62 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 62 I C 1.483 177.602 176.117 0.003 0.000 1.079 62 I CA -0.280 61.022 61.300 0.002 0.000 1.398 62 I CB 0.953 38.954 38.000 0.001 0.000 1.403 62 I HN 0.773 nan 8.210 nan 0.000 0.530 63 K N 3.724 124.127 120.400 0.004 0.000 2.293 63 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 63 K C 1.168 177.770 176.600 0.004 0.000 1.045 63 K CA 2.130 58.420 56.287 0.005 0.000 0.933 63 K CB -0.629 31.875 32.500 0.006 0.000 0.736 63 K HN 0.804 nan 8.250 nan 0.000 0.463 64 T N -2.363 112.193 114.554 0.004 0.000 3.067 64 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 64 T C 0.918 175.620 174.700 0.003 0.000 1.105 64 T CA -0.038 62.064 62.100 0.003 0.000 1.104 64 T CB 0.103 68.973 68.868 0.003 0.000 0.925 64 T HN 0.354 nan 8.240 nan 0.000 0.498 65 A N 2.757 125.578 122.820 0.003 0.000 2.286 65 A HA 0.651 4.971 4.320 -0.000 0.000 0.286 65 A C -2.294 175.292 177.584 0.003 0.000 1.097 65 A CA -1.828 50.210 52.037 0.002 0.000 0.821 65 A CB -0.141 18.861 19.000 0.002 0.000 1.076 65 A HN 0.290 nan 8.150 nan 0.000 0.490 66 P HA 0.185 nan 4.420 nan 0.000 0.263 66 P C 0.745 178.047 177.300 0.003 0.000 1.195 66 P CA 0.602 63.704 63.100 0.003 0.000 0.762 66 P CB 0.775 32.477 31.700 0.002 0.000 0.799 67 A N 4.649 127.471 122.820 0.004 0.000 1.908 67 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 67 A C 0.997 178.583 177.584 0.004 0.000 1.181 67 A CA 1.200 53.240 52.037 0.004 0.000 0.627 67 A CB -0.693 18.310 19.000 0.005 0.000 0.818 67 A HN 0.563 nan 8.150 nan 0.000 0.445 68 L N 0.141 121.366 121.223 0.003 0.000 2.298 68 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 68 L C -0.066 176.806 176.870 0.002 0.000 1.013 68 L CA -0.378 54.464 54.840 0.003 0.000 0.824 68 L CB 1.389 43.450 42.059 0.003 0.000 1.221 68 L HN 0.438 nan 8.230 nan 0.000 0.418 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.002 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000