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 1vbe_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 0.000 174.874 174.900 -0.044 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 3 A N 0.375 123.172 122.820 -0.039 0.000 2.511 3 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 3 A C 0.276 177.819 177.584 -0.069 0.000 1.069 3 A CA 0.303 52.309 52.037 -0.053 0.000 0.763 3 A CB 0.768 19.747 19.000 -0.036 0.000 1.001 3 A HN 0.412 nan 8.150 nan 0.000 0.498 4 Q N 1.920 121.663 119.800 -0.095 0.000 2.325 4 Q HA 0.554 4.894 4.340 -0.000 0.000 0.262 4 Q C -1.443 174.451 176.000 -0.177 0.000 0.968 4 Q CA -0.212 55.520 55.803 -0.119 0.000 0.877 4 Q CB 1.399 30.067 28.738 -0.118 0.000 1.253 4 Q HN 0.463 nan 8.270 nan 0.000 0.448 5 V N 3.658 123.468 119.914 -0.172 0.000 2.487 5 V HA 0.729 4.849 4.120 -0.000 0.000 0.298 5 V C -0.683 175.260 176.094 -0.252 0.000 1.028 5 V CA -0.492 61.675 62.300 -0.221 0.000 0.860 5 V CB 1.796 33.544 31.823 -0.125 0.000 0.991 5 V HN 0.897 nan 8.190 nan 0.000 0.427 6 S N 2.174 117.620 115.700 -0.424 0.000 2.632 6 S HA 0.548 5.018 4.470 -0.000 0.000 0.289 6 S C -0.419 174.130 174.600 -0.084 0.000 1.115 6 S CA -0.700 57.329 58.200 -0.286 0.000 0.889 6 S CB 2.011 65.016 63.200 -0.325 0.000 1.116 6 S HN 0.584 nan 8.310 nan 0.000 0.486 7 S N 1.477 117.216 115.700 0.064 0.000 2.489 7 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 7 S C -0.171 174.565 174.600 0.226 0.000 1.230 7 S CA -0.543 57.739 58.200 0.136 0.000 1.053 7 S CB 0.244 63.492 63.200 0.080 0.000 0.955 7 S HN 0.521 nan 8.310 nan 0.000 0.488 8 Q N 2.290 122.214 119.800 0.208 0.000 2.352 8 Q HA 0.155 4.495 4.340 -0.000 0.000 0.260 8 Q C -0.071 175.948 176.000 0.031 0.000 0.976 8 Q CA 0.035 55.886 55.803 0.080 0.000 0.881 8 Q CB 0.637 29.375 28.738 0.000 0.000 1.235 8 Q HN 0.429 nan 8.270 nan 0.000 0.419 9 K N 2.508 122.907 120.400 -0.001 0.000 2.220 9 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 9 K C -1.065 175.512 176.600 -0.038 0.000 1.098 9 K CA -0.276 56.012 56.287 0.001 0.000 0.928 9 K CB 0.258 32.759 32.500 0.003 0.000 1.214 9 K HN 0.383 nan 8.250 nan 0.000 0.442 10 V N 5.199 125.079 119.914 -0.057 0.000 2.403 10 V HA 0.028 4.148 4.120 -0.000 0.000 0.265 10 V C 1.483 177.452 176.094 -0.207 0.000 1.034 10 V CA 0.105 62.279 62.300 -0.211 0.000 1.036 10 V CB 0.495 32.073 31.823 -0.408 0.000 1.032 10 V HN 1.009 nan 8.190 nan 0.000 0.478 11 G N 4.255 112.967 108.800 -0.147 0.000 2.688 11 G HA2 0.185 4.145 3.960 -0.000 0.000 0.211 11 G HA3 0.185 4.145 3.960 -0.000 0.000 0.211 11 G C 0.693 175.583 174.900 -0.018 0.000 1.399 11 G CA 0.448 45.521 45.100 -0.044 0.000 0.901 11 G HN 0.959 nan 8.290 nan 0.000 0.555 12 A N 0.353 123.150 122.820 -0.037 0.000 2.409 12 A HA 0.538 4.858 4.320 -0.000 0.000 0.262 12 A C -0.397 177.162 177.584 -0.042 0.000 1.113 12 A CA -0.339 51.718 52.037 0.033 0.000 0.790 12 A CB -0.139 18.870 19.000 0.015 0.000 1.046 12 A HN 0.581 nan 8.150 nan 0.000 0.496 13 H N 1.767 120.837 119.070 0.000 0.000 2.459 13 H HA 0.214 4.770 4.556 -0.000 0.000 0.332 13 H C -0.100 175.229 175.328 0.002 0.000 1.094 13 H CA -0.494 55.555 56.048 0.002 0.000 1.224 13 H CB 1.464 31.229 29.762 0.004 0.000 1.449 13 H HN 0.904 nan 8.280 nan 0.000 0.484 14 E N 2.118 122.374 120.200 0.094 0.000 2.422 14 E HA -0.071 4.279 4.350 -0.000 0.000 0.260 14 E C -0.261 176.376 176.600 0.062 0.000 1.108 14 E CA -0.251 56.185 56.400 0.059 0.000 0.943 14 E CB 0.527 30.248 29.700 0.034 0.000 0.961 14 E HN 0.606 nan 8.360 nan 0.000 0.443 15 N N 1.433 120.157 118.700 0.040 0.000 2.926 15 N HA 0.019 4.759 4.740 -0.000 0.000 0.284 15 N C -1.015 174.512 175.510 0.028 0.000 1.303 15 N CA -0.275 52.794 53.050 0.031 0.000 1.062 15 N CB 0.394 38.893 38.487 0.021 0.000 1.389 15 N HN 0.159 nan 8.380 nan 0.000 0.538 24 T N 2.359 116.947 114.554 0.057 0.000 2.744 24 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 24 T C -0.513 174.215 174.700 0.048 0.000 0.957 24 T CA -0.420 61.712 62.100 0.054 0.000 1.002 24 T CB -0.476 68.417 68.868 0.043 0.000 0.919 24 T HN 0.440 nan 8.240 nan 0.000 0.468 25 I N 5.269 125.868 120.570 0.048 0.000 2.441 25 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 25 I C 0.161 176.325 176.117 0.079 0.000 0.994 25 I CA -1.163 60.165 61.300 0.048 0.000 1.144 25 I CB 1.774 39.789 38.000 0.025 0.000 1.314 25 I HN 0.550 nan 8.210 nan 0.000 0.445 26 N N 4.105 122.855 118.700 0.084 0.000 2.432 26 N HA 0.544 5.284 4.740 -0.000 0.000 0.292 26 N C -1.271 174.353 175.510 0.192 0.000 1.193 26 N CA -0.466 52.653 53.050 0.116 0.000 0.878 26 N CB 2.071 40.579 38.487 0.036 0.000 1.252 26 N HN 0.521 nan 8.380 nan 0.000 0.520 27 Y N -2.497 117.801 120.300 -0.004 0.000 2.553 27 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 27 Y C -0.936 174.962 175.900 -0.003 0.000 1.019 27 Y CA -0.909 57.189 58.100 -0.003 0.000 1.032 27 Y CB 0.865 39.322 38.460 -0.005 0.000 1.284 27 Y HN 0.205 nan 8.280 nan 0.000 0.466 28 T N 2.483 117.042 114.554 0.009 0.000 2.797 28 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 28 T C -0.801 173.881 174.700 -0.029 0.000 0.991 28 T CA -0.586 61.466 62.100 -0.080 0.000 0.979 28 T CB 1.396 70.250 68.868 -0.023 0.000 0.943 28 T HN 0.746 nan 8.240 nan 0.000 0.444 29 T N 3.531 118.023 114.554 -0.102 0.000 2.824 29 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 29 T C -0.511 174.113 174.700 -0.127 0.000 0.993 29 T CA -0.476 61.579 62.100 -0.074 0.000 0.967 29 T CB 0.508 69.334 68.868 -0.070 0.000 0.960 29 T HN 0.432 nan 8.240 nan 0.000 0.441 30 I N 3.581 124.021 120.570 -0.216 0.000 2.478 30 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 30 I C -0.475 175.229 176.117 -0.688 0.000 1.042 30 I CA -1.057 60.034 61.300 -0.348 0.000 1.067 30 I CB 1.870 39.724 38.000 -0.244 0.000 1.233 30 I HN 0.425 nan 8.210 nan 0.000 0.431 31 N N 5.572 124.017 118.700 -0.426 0.000 2.442 31 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 31 N C 0.003 175.298 175.510 -0.358 0.000 1.138 31 N CA 0.011 52.843 53.050 -0.364 0.000 0.956 31 N CB 0.734 39.146 38.487 -0.125 0.000 1.067 31 N HN 0.449 nan 8.380 nan 0.000 0.474 32 Y N 0.679 120.943 120.300 -0.061 0.000 2.482 32 Y HA 0.177 4.727 4.550 -0.000 0.000 0.270 32 Y C -0.140 175.514 175.900 -0.411 0.000 1.152 32 Y CA -0.058 57.877 58.100 -0.275 0.000 1.292 32 Y CB -0.160 38.036 38.460 -0.441 0.000 1.070 32 Y HN 0.434 nan 8.280 nan 0.000 0.528 33 Y N -0.220 120.143 120.300 0.105 0.000 2.429 33 Y HA 0.314 4.864 4.550 -0.000 0.000 0.342 33 Y C 1.335 177.255 175.900 0.033 0.000 1.004 33 Y CA -1.741 56.401 58.100 0.069 0.000 1.075 33 Y CB 1.547 40.045 38.460 0.063 0.000 1.214 33 Y HN -0.286 nan 8.280 nan 0.000 0.455 34 K N 0.678 121.190 120.400 0.186 0.000 2.097 34 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 34 K C -0.747 175.907 176.600 0.090 0.000 1.050 34 K CA 1.196 57.547 56.287 0.106 0.000 0.938 34 K CB -0.051 32.497 32.500 0.080 0.000 0.718 34 K HN 0.767 nan 8.250 nan 0.000 0.442 35 D N 0.470 120.929 120.400 0.098 0.000 2.339 35 D HA -0.032 4.608 4.640 -0.000 0.000 0.256 35 D C 0.908 177.233 176.300 0.042 0.000 1.214 35 D CA 0.004 54.035 54.000 0.051 0.000 0.877 35 D CB 1.627 42.442 40.800 0.026 0.000 1.111 35 D HN 0.168 nan 8.370 nan 0.000 0.478 36 S N 2.142 117.859 115.700 0.029 0.000 2.420 36 S HA -0.292 4.178 4.470 -0.000 0.000 0.237 36 S C 2.042 176.646 174.600 0.007 0.000 1.023 36 S CA 0.784 58.996 58.200 0.021 0.000 0.991 36 S CB -0.264 62.945 63.200 0.016 0.000 0.792 36 S HN 0.508 nan 8.310 nan 0.000 0.488 37 A N 1.736 124.553 122.820 -0.005 0.000 1.940 37 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 37 A C 2.444 180.002 177.584 -0.044 0.000 1.176 37 A CA 1.899 53.922 52.037 -0.022 0.000 0.631 37 A CB -1.296 17.688 19.000 -0.028 0.000 0.814 37 A HN 0.577 nan 8.150 nan 0.000 0.446 38 S N 0.274 115.933 115.700 -0.067 0.000 2.469 38 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 38 S C 0.703 175.274 174.600 -0.048 0.000 0.998 38 S CA 0.248 58.362 58.200 -0.142 0.000 0.957 38 S CB -0.611 62.420 63.200 -0.282 0.000 0.764 38 S HN 0.719 nan 8.310 nan 0.000 0.514 39 N N 1.016 119.720 118.700 0.007 0.000 2.508 39 N HA 0.388 5.128 4.740 -0.000 0.000 0.264 39 N C 0.066 175.586 175.510 0.016 0.000 1.216 39 N CA -0.278 52.789 53.050 0.029 0.000 0.943 39 N CB 0.466 38.965 38.487 0.020 0.000 1.113 39 N HN 0.222 nan 8.380 nan 0.000 0.447 40 A N 1.229 124.066 122.820 0.028 0.000 2.325 40 A HA 0.502 4.822 4.320 -0.000 0.000 0.260 40 A C 0.052 177.645 177.584 0.015 0.000 1.133 40 A CA -0.368 51.683 52.037 0.024 0.000 0.801 40 A CB -0.000 19.023 19.000 0.038 0.000 1.092 40 A HN 0.691 nan 8.150 nan 0.000 0.504 41 A N -0.105 122.721 122.820 0.011 0.000 2.320 41 A HA 0.483 4.803 4.320 -0.000 0.000 0.287 41 A C 1.347 178.941 177.584 0.017 0.000 1.181 41 A CA 0.385 52.425 52.037 0.005 0.000 0.831 41 A CB 0.319 19.315 19.000 -0.007 0.000 1.102 41 A HN 1.566 nan 8.150 nan 0.000 0.513 42 S N 2.210 117.920 115.700 0.017 0.000 2.400 42 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 42 S C 1.233 175.856 174.600 0.038 0.000 1.025 42 S CA 1.950 60.173 58.200 0.039 0.000 0.993 42 S CB -0.524 62.691 63.200 0.024 0.000 0.808 42 S HN 0.774 nan 8.310 nan 0.000 0.478 43 K N -0.565 119.835 120.400 -0.000 0.000 3.377 43 K HA -0.217 4.103 4.320 -0.000 0.000 0.314 43 K C -0.438 176.153 176.600 -0.014 0.000 1.246 43 K CA 1.410 57.687 56.287 -0.017 0.000 0.961 43 K CB -1.736 30.752 32.500 -0.019 0.000 1.233 43 K HN 0.666 nan 8.250 nan 0.000 0.428 44 Q N 1.896 121.698 119.800 0.004 0.000 2.472 44 Q HA 0.137 4.477 4.340 -0.000 0.000 0.227 44 Q C -0.630 175.347 176.000 -0.038 0.000 1.156 44 Q CA 0.085 55.894 55.803 0.009 0.000 0.924 44 Q CB 0.641 29.406 28.738 0.045 0.000 1.354 44 Q HN 0.056 nan 8.270 nan 0.000 0.525 45 D N 2.070 122.425 120.400 -0.074 0.000 2.350 45 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 45 D C -0.554 175.661 176.300 -0.143 0.000 1.036 45 D CA -0.621 53.261 54.000 -0.196 0.000 0.848 45 D CB 1.195 41.859 40.800 -0.226 0.000 1.307 45 D HN 0.325 nan 8.370 nan 0.000 0.469 46 Y N -0.242 120.069 120.300 0.018 0.000 2.359 46 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 46 Y C 0.626 176.538 175.900 0.020 0.000 1.143 46 Y CA -1.176 56.934 58.100 0.017 0.000 1.318 46 Y CB 0.253 38.721 38.460 0.014 0.000 1.234 46 Y HN 0.107 nan 8.280 nan 0.000 0.522 47 S N 3.188 119.015 115.700 0.212 0.000 2.693 47 S HA 0.671 5.141 4.470 -0.000 0.000 0.276 47 S C -0.595 174.104 174.600 0.164 0.000 1.192 47 S CA -0.855 57.436 58.200 0.151 0.000 0.994 47 S CB 1.689 64.942 63.200 0.089 0.000 1.012 47 S HN 0.912 nan 8.310 nan 0.000 0.550 48 Q N -0.644 119.230 119.800 0.123 0.000 2.615 48 Q HA 0.495 4.835 4.340 -0.000 0.000 0.298 48 Q C -1.792 174.246 176.000 0.064 0.000 1.023 48 Q CA -0.983 54.873 55.803 0.089 0.000 0.768 48 Q CB 0.805 29.600 28.738 0.095 0.000 1.500 48 Q HN 0.481 nan 8.270 nan 0.000 0.441 49 D N 1.322 121.740 120.400 0.030 0.000 2.417 49 D HA 0.091 4.731 4.640 -0.000 0.000 0.250 49 D C -1.417 174.899 176.300 0.027 0.000 1.166 49 D CA -1.460 52.551 54.000 0.017 0.000 0.881 49 D CB 1.397 42.187 40.800 -0.016 0.000 1.164 49 D HN 0.349 nan 8.370 nan 0.000 0.467 50 P HA -0.092 nan 4.420 nan 0.000 0.223 50 P C 1.327 178.655 177.300 0.046 0.000 1.144 50 P CA 0.507 63.689 63.100 0.136 0.000 0.783 50 P CB 0.283 32.066 31.700 0.139 0.000 0.771 51 S N 1.310 116.999 115.700 -0.018 0.000 2.393 51 S HA -0.267 4.203 4.470 -0.000 0.000 0.234 51 S C 1.766 176.294 174.600 -0.121 0.000 1.064 51 S CA 2.284 60.453 58.200 -0.051 0.000 1.088 51 S CB -0.838 62.328 63.200 -0.057 0.000 0.939 51 S HN 0.527 nan 8.310 nan 0.000 0.448 52 K N 0.076 120.303 120.400 -0.288 0.000 2.281 52 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 52 K C 1.220 177.577 176.600 -0.404 0.000 1.046 52 K CA 1.509 57.545 56.287 -0.418 0.000 0.938 52 K CB -0.358 31.760 32.500 -0.637 0.000 0.737 52 K HN 0.372 nan 8.250 nan 0.000 0.458 53 F N 1.699 121.654 119.950 0.008 0.000 2.419 53 F HA 0.059 4.586 4.527 -0.000 0.000 0.283 53 F C 2.703 178.506 175.800 0.006 0.000 1.044 53 F CA 0.997 59.002 58.000 0.007 0.000 1.376 53 F CB -0.778 38.227 39.000 0.008 0.000 1.131 53 F HN 0.131 nan 8.300 nan 0.000 0.585 54 T N -2.387 112.273 114.554 0.177 0.000 3.014 54 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 54 T C 0.708 175.442 174.700 0.056 0.000 1.078 54 T CA 0.775 62.937 62.100 0.104 0.000 1.135 54 T CB -0.202 68.718 68.868 0.086 0.000 0.895 54 T HN 0.206 nan 8.240 nan 0.000 0.480 55 E N 1.700 121.919 120.200 0.032 0.000 3.935 55 E HA 0.221 4.571 4.350 -0.000 0.000 0.226 55 E C -2.620 173.978 176.600 -0.003 0.000 1.220 55 E CA -1.523 54.885 56.400 0.013 0.000 1.226 55 E CB 1.404 31.107 29.700 0.005 0.000 1.237 55 E HN 0.292 nan 8.360 nan 0.000 0.417 56 P HA 0.032 nan 4.420 nan 0.000 0.254 56 P C -0.369 176.927 177.300 -0.006 0.000 1.631 56 P CA 0.268 63.361 63.100 -0.011 0.000 0.861 56 P CB -0.215 31.487 31.700 0.004 0.000 1.663 57 L N -0.127 121.093 121.223 -0.006 0.000 2.350 57 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 57 L C 1.971 178.837 176.870 -0.008 0.000 1.099 57 L CA -0.705 54.133 54.840 -0.004 0.000 0.808 57 L CB 0.884 42.943 42.059 -0.001 0.000 1.149 57 L HN -0.173 nan 8.230 nan 0.000 0.442 58 K N 1.120 121.517 120.400 -0.005 0.000 2.032 58 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 58 K C 0.113 176.709 176.600 -0.007 0.000 1.048 58 K CA 1.573 57.856 56.287 -0.007 0.000 0.927 58 K CB 0.160 32.657 32.500 -0.004 0.000 0.712 58 K HN 0.522 nan 8.250 nan 0.000 0.441 59 D N 1.021 121.418 120.400 -0.005 0.000 2.479 59 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 59 D C -1.161 175.137 176.300 -0.004 0.000 1.119 59 D CA -0.318 53.679 54.000 -0.004 0.000 0.922 59 D CB 1.217 42.015 40.800 -0.003 0.000 1.014 59 D HN -0.149 nan 8.370 nan 0.000 0.510 60 V N 3.068 122.979 119.914 -0.005 0.000 2.493 60 V HA 0.007 4.127 4.120 -0.000 0.000 0.292 60 V C 0.752 176.844 176.094 -0.003 0.000 1.016 60 V CA 0.196 62.494 62.300 -0.004 0.000 1.097 60 V CB 0.224 32.043 31.823 -0.007 0.000 0.947 60 V HN 0.294 nan 8.190 nan 0.000 0.479 61 L N 5.804 127.027 121.223 -0.001 0.000 2.334 61 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 61 L C 0.296 177.167 176.870 0.001 0.000 1.036 61 L CA -0.685 54.156 54.840 0.000 0.000 0.807 61 L CB 1.762 43.821 42.059 0.001 0.000 1.231 61 L HN 0.518 nan 8.230 nan 0.000 0.438 62 I N 3.105 123.676 120.570 0.001 0.000 2.598 62 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 62 I C 1.456 177.574 176.117 0.003 0.000 1.140 62 I CA -0.163 61.138 61.300 0.001 0.000 1.420 62 I CB 0.948 38.948 38.000 0.001 0.000 1.387 62 I HN 0.811 nan 8.210 nan 0.000 0.553 63 K N 4.072 124.474 120.400 0.004 0.000 2.286 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 63 K C 1.144 177.746 176.600 0.004 0.000 1.045 63 K CA 1.983 58.272 56.287 0.004 0.000 0.935 63 K CB -0.545 31.959 32.500 0.005 0.000 0.737 63 K HN 0.804 nan 8.250 nan 0.000 0.460 64 T N -2.521 112.035 114.554 0.003 0.000 3.100 64 T HA 0.343 4.693 4.350 -0.000 0.000 0.253 64 T C 0.759 175.460 174.700 0.002 0.000 1.118 64 T CA -0.147 61.955 62.100 0.003 0.000 1.058 64 T CB 0.174 69.044 68.868 0.002 0.000 0.953 64 T HN 0.342 nan 8.240 nan 0.000 0.515 65 A N 2.447 125.268 122.820 0.002 0.000 2.269 65 A HA 0.711 5.031 4.320 -0.000 0.000 0.319 65 A C -2.405 175.181 177.584 0.002 0.000 1.110 65 A CA -1.958 50.080 52.037 0.002 0.000 0.847 65 A CB 0.046 19.047 19.000 0.001 0.000 1.161 65 A HN 0.292 nan 8.150 nan 0.000 0.497 66 P HA 0.238 nan 4.420 nan 0.000 0.267 66 P C 0.693 177.995 177.300 0.003 0.000 1.209 66 P CA 0.487 63.588 63.100 0.002 0.000 0.763 66 P CB 0.917 32.618 31.700 0.002 0.000 0.816 67 A N 4.675 127.497 122.820 0.003 0.000 1.940 67 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 67 A C 0.995 178.581 177.584 0.003 0.000 1.176 67 A CA 1.162 53.201 52.037 0.004 0.000 0.631 67 A CB -0.619 18.384 19.000 0.005 0.000 0.814 67 A HN 0.558 nan 8.150 nan 0.000 0.446 68 L N -0.056 121.169 121.223 0.003 0.000 2.305 68 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 68 L C -0.088 176.783 176.870 0.002 0.000 1.013 68 L CA -0.365 54.476 54.840 0.003 0.000 0.819 68 L CB 1.481 43.542 42.059 0.003 0.000 1.227 68 L HN 0.453 nan 8.230 nan 0.000 0.417 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 0.001 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