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 2df6_1_B DATA FIRST_RESID 5 DATA SEQUENCE GPLGSVVRAK FNFQQTNEDE LSFSKGDVIH VTRVEEGGWW EGTHNGRTGW DATA SEQUENCE FPSNYVREI 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 5 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 6 P HA 0.441 nan 4.420 nan 0.000 0.261 6 P C 0.571 177.877 177.300 0.011 0.000 1.183 6 P CA 0.423 63.519 63.100 -0.006 0.000 0.761 6 P CB 0.198 31.889 31.700 -0.015 0.000 0.785 7 L N 1.344 122.589 121.223 0.036 0.000 4.696 7 L HA -0.258 4.082 4.340 -0.001 0.000 0.425 7 L C 1.635 178.631 176.870 0.209 0.000 1.115 7 L CA 0.730 55.646 54.840 0.127 0.000 0.996 7 L CB -2.162 39.903 42.059 0.010 0.000 2.077 7 L HN 0.639 nan 8.230 nan 0.000 0.792 8 G N -0.723 108.129 108.800 0.087 0.000 2.448 8 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.218 8 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.218 8 G C 0.727 175.646 174.900 0.031 0.000 1.135 8 G CA 0.823 45.960 45.100 0.062 0.000 0.784 8 G HN 0.368 nan 8.290 nan 0.000 0.543 9 S N 0.182 115.890 115.700 0.013 0.000 2.416 9 S HA 0.495 4.964 4.470 -0.001 0.000 0.287 9 S C -0.298 174.264 174.600 -0.064 0.000 1.139 9 S CA -0.448 57.737 58.200 -0.026 0.000 1.058 9 S CB 1.608 64.776 63.200 -0.054 0.000 0.967 9 S HN 0.079 nan 8.310 nan 0.000 0.495 10 V N 4.490 124.332 119.914 -0.121 0.000 2.628 10 V HA 0.748 4.867 4.120 -0.001 0.000 0.306 10 V C 0.040 176.048 176.094 -0.144 0.000 1.045 10 V CA -0.801 61.336 62.300 -0.272 0.000 0.905 10 V CB 1.634 33.231 31.823 -0.378 0.000 0.997 10 V HN 0.684 nan 8.190 nan 0.000 0.436 11 V N 1.821 121.634 119.914 -0.167 0.000 3.130 11 V HA 0.776 4.895 4.120 -0.001 0.000 0.310 11 V C -0.717 175.252 176.094 -0.209 0.000 1.158 11 V CA -1.077 61.154 62.300 -0.116 0.000 1.029 11 V CB 2.147 33.962 31.823 -0.013 0.000 1.057 11 V HN 0.923 nan 8.190 nan 0.000 0.436 12 R N 1.710 122.093 120.500 -0.195 0.000 2.562 12 R HA 0.805 5.144 4.340 -0.001 0.000 0.298 12 R C -0.099 176.037 176.300 -0.274 0.000 0.961 12 R CA -0.164 55.803 56.100 -0.221 0.000 0.881 12 R CB 1.876 32.082 30.300 -0.156 0.000 1.159 12 R HN 1.324 nan 8.270 nan 0.000 0.450 13 A N 3.574 126.190 122.820 -0.341 0.000 2.488 13 A HA 0.134 4.453 4.320 -0.001 0.000 0.249 13 A C 0.258 177.704 177.584 -0.229 0.000 1.083 13 A CA 0.041 51.899 52.037 -0.298 0.000 0.768 13 A CB 0.395 19.245 19.000 -0.251 0.000 1.017 13 A HN 0.943 nan 8.150 nan 0.000 0.496 14 K N 0.971 121.148 120.400 -0.370 0.000 2.323 14 K HA 0.190 4.509 4.320 -0.001 0.000 0.197 14 K C -0.909 175.126 176.600 -0.942 0.000 1.043 14 K CA 0.749 56.589 56.287 -0.745 0.000 0.997 14 K CB 0.196 32.014 32.500 -1.135 0.000 0.807 14 K HN 0.676 nan 8.250 nan 0.000 0.497 15 F N 0.141 120.068 119.950 -0.040 0.000 2.643 15 F HA 0.303 4.830 4.527 -0.000 0.000 0.314 15 F C 0.018 175.943 175.800 0.208 0.000 1.096 15 F CA -1.642 56.323 58.000 -0.058 0.000 0.953 15 F CB 0.521 39.239 39.000 -0.469 0.000 1.345 15 F HN -0.250 nan 8.300 nan 0.000 0.468 16 N N 0.953 119.873 118.700 0.367 0.000 2.508 16 N HA 0.282 5.021 4.740 -0.001 0.000 0.264 16 N C -1.368 174.345 175.510 0.337 0.000 1.216 16 N CA 0.200 53.414 53.050 0.274 0.000 0.943 16 N CB 0.771 39.344 38.487 0.143 0.000 1.113 16 N HN 0.530 nan 8.380 nan 0.000 0.447 17 F N 0.835 120.645 119.950 -0.234 0.000 2.573 17 F HA 0.224 4.751 4.527 -0.001 0.000 0.316 17 F C -0.739 174.795 175.800 -0.445 0.000 1.148 17 F CA -0.799 56.949 58.000 -0.420 0.000 0.940 17 F CB 1.370 39.814 39.000 -0.927 0.000 1.214 17 F HN 0.342 nan 8.300 nan 0.000 0.448 18 Q N 6.224 125.348 119.800 -1.127 0.000 2.322 18 Q HA 0.340 4.679 4.340 -0.001 0.000 0.265 18 Q C -0.721 174.541 176.000 -1.231 0.000 0.985 18 Q CA -0.895 54.378 55.803 -0.882 0.000 0.849 18 Q CB 1.554 30.043 28.738 -0.415 0.000 1.274 18 Q HN 0.784 nan 8.270 nan 0.000 0.449 19 Q N 1.873 121.184 119.800 -0.815 0.000 2.326 19 Q HA -0.036 4.303 4.340 -0.001 0.000 0.314 19 Q C -0.147 175.742 176.000 -0.184 0.000 1.091 19 Q CA 1.084 56.672 55.803 -0.358 0.000 0.974 19 Q CB 0.336 29.060 28.738 -0.024 0.000 1.220 19 Q HN 0.780 nan 8.270 nan 0.000 0.398 20 T N -1.062 113.515 114.554 0.038 0.000 3.040 20 T HA 0.301 4.650 4.350 -0.001 0.000 0.266 20 T C -0.431 174.286 174.700 0.028 0.000 1.005 20 T CA -0.212 61.911 62.100 0.039 0.000 0.906 20 T CB 0.079 69.022 68.868 0.125 0.000 1.082 20 T HN 0.657 nan 8.240 nan 0.000 0.531 21 N N 0.729 119.461 118.700 0.053 0.000 2.484 21 N HA 0.283 5.022 4.740 -0.001 0.000 0.269 21 N C 0.509 176.061 175.510 0.071 0.000 1.237 21 N CA -0.838 52.229 53.050 0.029 0.000 0.838 21 N CB 1.883 40.357 38.487 -0.021 0.000 1.593 21 N HN 0.263 nan 8.380 nan 0.000 0.485 22 E N -0.198 120.035 120.200 0.055 0.000 2.265 22 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 22 E C -0.045 176.630 176.600 0.125 0.000 0.996 22 E CA 1.366 57.811 56.400 0.075 0.000 0.832 22 E CB -0.185 29.547 29.700 0.053 0.000 0.756 22 E HN 0.634 nan 8.360 nan 0.000 0.491 23 D N 0.719 121.213 120.400 0.156 0.000 2.358 23 D HA 0.073 4.712 4.640 -0.001 0.000 0.224 23 D C -0.296 176.237 176.300 0.389 0.000 1.123 23 D CA -0.165 53.987 54.000 0.253 0.000 0.833 23 D CB -0.086 40.875 40.800 0.269 0.000 0.946 23 D HN 0.217 nan 8.370 nan 0.000 0.505 24 E N 0.093 120.505 120.200 0.353 0.000 2.207 24 E HA 0.458 4.807 4.350 -0.001 0.000 0.270 24 E C -0.093 176.788 176.600 0.468 0.000 0.927 24 E CA -0.907 55.808 56.400 0.526 0.000 0.799 24 E CB 2.344 32.399 29.700 0.592 0.000 1.172 24 E HN 0.078 nan 8.360 nan 0.000 0.404 25 L N 0.951 122.542 121.223 0.613 0.000 2.466 25 L HA 0.331 4.670 4.340 -0.001 0.000 0.257 25 L C 0.086 177.160 176.870 0.339 0.000 1.189 25 L CA -0.126 55.012 54.840 0.498 0.000 0.813 25 L CB 0.945 43.392 42.059 0.647 0.000 1.118 25 L HN 0.421 nan 8.230 nan 0.000 0.471 26 S N 0.690 116.476 115.700 0.144 0.000 2.557 26 S HA 0.773 5.242 4.470 -0.001 0.000 0.291 26 S C -1.052 173.491 174.600 -0.095 0.000 1.116 26 S CA -0.512 57.592 58.200 -0.159 0.000 0.992 26 S CB 1.431 64.556 63.200 -0.126 0.000 1.028 26 S HN 0.422 nan 8.310 nan 0.000 0.484 27 F N -0.793 119.112 119.950 -0.075 0.000 2.711 27 F HA 0.824 5.351 4.527 0.000 0.000 0.313 27 F C -0.480 175.277 175.800 -0.073 0.000 1.141 27 F CA -1.046 56.790 58.000 -0.274 0.000 0.941 27 F CB 0.676 39.310 39.000 -0.609 0.000 1.349 27 F HN 0.321 nan 8.300 nan 0.000 0.464 28 S N 0.024 115.876 115.700 0.253 0.000 2.621 28 S HA 0.429 4.898 4.470 -0.001 0.000 0.302 28 S C -0.869 173.879 174.600 0.247 0.000 1.093 28 S CA -1.033 57.294 58.200 0.212 0.000 1.017 28 S CB 1.581 64.856 63.200 0.126 0.000 1.077 28 S HN 0.781 nan 8.310 nan 0.000 0.517 29 K N 0.395 120.906 120.400 0.186 0.000 2.524 29 K HA 0.224 4.544 4.320 -0.001 0.000 0.279 29 K C 1.157 177.779 176.600 0.036 0.000 0.993 29 K CA 1.249 57.592 56.287 0.093 0.000 1.030 29 K CB -0.331 32.202 32.500 0.054 0.000 0.891 29 K HN 0.895 nan 8.250 nan 0.000 0.488 30 G N 2.924 111.707 108.800 -0.030 0.000 2.234 30 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.235 30 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.235 30 G C -0.395 174.488 174.900 -0.028 0.000 0.997 30 G CA 0.160 45.239 45.100 -0.036 0.000 0.623 30 G HN 0.724 nan 8.290 nan 0.000 0.514 31 D N 0.577 120.970 120.400 -0.011 0.000 2.382 31 D HA 0.458 5.097 4.640 -0.001 0.000 0.245 31 D C 0.593 176.843 176.300 -0.084 0.000 1.120 31 D CA 0.033 54.052 54.000 0.031 0.000 0.890 31 D CB 1.753 42.603 40.800 0.083 0.000 1.201 31 D HN 0.172 nan 8.370 nan 0.000 0.433 32 V N 3.448 123.364 119.914 0.003 0.000 2.439 32 V HA 0.359 4.478 4.120 -0.001 0.000 0.282 32 V C 0.472 176.535 176.094 -0.052 0.000 1.039 32 V CA -0.465 61.785 62.300 -0.083 0.000 0.913 32 V CB 0.922 32.712 31.823 -0.056 0.000 0.983 32 V HN 0.329 nan 8.190 nan 0.000 0.460 33 I N 4.295 124.732 120.570 -0.221 0.000 2.545 33 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 33 I C -0.373 175.631 176.117 -0.189 0.000 1.040 33 I CA -0.597 60.585 61.300 -0.196 0.000 1.068 33 I CB 1.850 39.508 38.000 -0.570 0.000 1.251 33 I HN 0.545 nan 8.210 nan 0.000 0.424 34 H N 5.203 124.249 119.070 -0.040 0.000 2.519 34 H HA 0.314 4.869 4.556 -0.002 0.000 0.316 34 H C -0.667 174.689 175.328 0.046 0.000 1.065 34 H CA -0.647 55.400 56.048 -0.002 0.000 1.264 34 H CB 1.961 31.717 29.762 -0.011 0.000 1.413 34 H HN 0.214 nan 8.280 nan 0.000 0.465 35 V N 4.160 124.151 119.914 0.128 0.000 2.521 35 V HA -0.056 4.064 4.120 -0.001 0.000 0.286 35 V C 1.507 177.620 176.094 0.031 0.000 1.034 35 V CA 0.373 62.759 62.300 0.142 0.000 1.045 35 V CB 1.000 32.865 31.823 0.070 0.000 0.974 35 V HN 0.908 nan 8.190 nan 0.000 0.480 36 T N 1.911 116.464 114.554 -0.001 0.000 3.023 36 T HA 0.207 4.556 4.350 -0.001 0.000 0.249 36 T C 0.708 175.323 174.700 -0.140 0.000 1.050 36 T CA -0.077 61.985 62.100 -0.062 0.000 1.088 36 T CB 0.308 69.138 68.868 -0.064 0.000 0.946 36 T HN 0.497 nan 8.240 nan 0.000 0.480 37 R N 0.693 121.061 120.500 -0.220 0.000 2.518 37 R HA 0.551 4.891 4.340 -0.001 0.000 0.287 37 R C -2.220 173.854 176.300 -0.377 0.000 1.135 37 R CA -0.456 55.489 56.100 -0.259 0.000 0.967 37 R CB 2.096 32.234 30.300 -0.271 0.000 1.212 37 R HN 0.083 nan 8.270 nan 0.000 0.422 38 V N 4.776 124.400 119.914 -0.482 0.000 2.364 38 V HA 0.381 4.500 4.120 -0.001 0.000 0.272 38 V C -0.243 175.657 176.094 -0.323 0.000 1.036 38 V CA -0.261 61.494 62.300 -0.907 0.000 0.880 38 V CB 1.337 32.603 31.823 -0.928 0.000 0.991 38 V HN 0.681 nan 8.190 nan 0.000 0.460 39 E N 3.172 123.362 120.200 -0.017 0.000 2.288 39 E HA 0.465 4.814 4.350 -0.001 0.000 0.268 39 E C -0.666 176.159 176.600 0.375 0.000 0.885 39 E CA -0.811 55.741 56.400 0.254 0.000 0.767 39 E CB 2.297 32.250 29.700 0.423 0.000 1.220 39 E HN 0.552 nan 8.360 nan 0.000 0.427 40 E N -0.188 120.157 120.200 0.241 0.000 2.374 40 E HA 0.414 4.764 4.350 -0.001 0.000 0.260 40 E C 0.778 177.498 176.600 0.199 0.000 1.101 40 E CA 0.066 56.595 56.400 0.214 0.000 0.907 40 E CB 1.041 30.820 29.700 0.133 0.000 1.014 40 E HN 0.817 nan 8.360 nan 0.000 0.427 41 G N 0.240 109.140 108.800 0.167 0.000 2.205 41 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.180 41 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.180 41 G C 0.814 175.832 174.900 0.197 0.000 1.004 41 G CA 0.071 45.264 45.100 0.156 0.000 0.670 41 G HN 1.090 nan 8.290 nan 0.000 0.496 42 G N -2.029 106.843 108.800 0.120 0.000 2.176 42 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.232 42 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.232 42 G C 0.025 174.748 174.900 -0.295 0.000 0.986 42 G CA 0.548 45.606 45.100 -0.070 0.000 0.643 42 G HN 1.234 nan 8.290 nan 0.000 0.522 43 W N -0.746 120.524 121.300 -0.049 0.000 2.883 43 W HA 0.792 5.452 4.660 -0.001 0.000 0.335 43 W C -0.683 176.016 176.519 0.300 0.000 1.083 43 W CA -1.200 56.136 57.345 -0.015 0.000 1.233 43 W CB 1.075 30.564 29.460 0.047 0.000 1.412 43 W HN 0.050 nan 8.180 nan 0.000 0.490 44 W N 1.303 122.501 121.300 -0.170 0.000 2.850 44 W HA 0.528 5.187 4.660 -0.002 0.000 0.349 44 W C -0.426 175.674 176.519 -0.698 0.000 1.133 44 W CA -1.707 55.409 57.345 -0.382 0.000 1.117 44 W CB 1.300 30.382 29.460 -0.630 0.000 1.442 44 W HN 0.169 nan 8.180 nan 0.000 0.575 45 E N 0.344 120.216 120.200 -0.547 0.000 2.212 45 E HA 0.663 5.013 4.350 -0.001 0.000 0.268 45 E C -0.302 176.286 176.600 -0.020 0.000 0.902 45 E CA -0.377 55.584 56.400 -0.731 0.000 0.779 45 E CB 2.068 30.869 29.700 -1.499 0.000 1.172 45 E HN 0.590 nan 8.360 nan 0.000 0.409 46 G N 0.824 109.792 108.800 0.281 0.000 2.606 46 G HA2 0.363 4.322 3.960 -0.001 0.000 0.300 46 G HA3 0.363 4.322 3.960 -0.001 0.000 0.300 46 G C -1.409 173.618 174.900 0.211 0.000 1.360 46 G CA -0.418 44.876 45.100 0.322 0.000 0.783 46 G HN 0.391 nan 8.290 nan 0.000 0.484 47 T N -1.276 113.378 114.554 0.167 0.000 2.841 47 T HA 0.639 4.988 4.350 -0.001 0.000 0.283 47 T C -1.401 173.403 174.700 0.173 0.000 1.000 47 T CA -0.563 61.626 62.100 0.147 0.000 0.977 47 T CB 1.139 70.055 68.868 0.080 0.000 0.979 47 T HN 0.748 nan 8.240 nan 0.000 0.446 48 H N 4.038 123.153 119.070 0.075 0.000 2.865 48 H HA 0.299 4.854 4.556 -0.002 0.000 0.362 48 H C -0.161 175.212 175.328 0.076 0.000 1.114 48 H CA -0.325 55.760 56.048 0.063 0.000 1.208 48 H CB 1.146 30.950 29.762 0.071 0.000 1.727 48 H HN 0.807 nan 8.280 nan 0.000 0.534 49 N N 2.582 120.987 118.700 -0.491 0.000 2.725 49 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 49 N C 1.004 176.470 175.510 -0.073 0.000 1.103 49 N CA 1.769 54.664 53.050 -0.258 0.000 0.707 49 N CB -1.455 36.958 38.487 -0.123 0.000 1.043 49 N HN 1.038 nan 8.380 nan 0.000 0.553 50 G N -1.328 107.434 108.800 -0.062 0.000 2.155 50 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.257 50 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.257 50 G C 0.108 175.017 174.900 0.016 0.000 0.983 50 G CA 0.860 45.944 45.100 -0.028 0.000 0.676 50 G HN 0.642 nan 8.290 nan 0.000 0.528 51 R N -0.278 120.256 120.500 0.057 0.000 2.854 51 R HA 0.694 5.033 4.340 -0.001 0.000 0.271 51 R C 0.114 176.484 176.300 0.116 0.000 0.996 51 R CA -0.157 55.995 56.100 0.087 0.000 0.961 51 R CB 1.512 31.880 30.300 0.114 0.000 1.182 51 R HN 0.321 nan 8.270 nan 0.000 0.479 52 T N -1.534 113.083 114.554 0.105 0.000 2.925 52 T HA 0.838 5.187 4.350 -0.001 0.000 0.285 52 T C 0.200 174.987 174.700 0.144 0.000 1.021 52 T CA -0.722 61.440 62.100 0.103 0.000 1.042 52 T CB 1.988 70.882 68.868 0.042 0.000 1.037 52 T HN 0.766 nan 8.240 nan 0.000 0.481 53 G N 0.406 109.300 108.800 0.156 0.000 2.489 53 G HA2 0.458 4.417 3.960 -0.001 0.000 0.291 53 G HA3 0.458 4.417 3.960 -0.001 0.000 0.291 53 G C -2.018 173.042 174.900 0.266 0.000 1.487 53 G CA -1.214 44.035 45.100 0.248 0.000 0.795 53 G HN 0.722 nan 8.290 nan 0.000 0.513 54 W N -0.023 121.517 121.300 0.400 0.000 2.303 54 W HA 0.717 5.377 4.660 -0.000 0.000 0.334 54 W C 0.207 177.122 176.519 0.660 0.000 1.197 54 W CA -0.013 57.584 57.345 0.419 0.000 1.262 54 W CB 1.160 30.790 29.460 0.282 0.000 1.153 54 W HN 0.552 nan 8.180 nan 0.000 0.596 55 F N -0.469 119.877 119.950 0.661 0.000 2.686 55 F HA 0.639 5.165 4.527 -0.002 0.000 0.311 55 F C -3.071 172.356 175.800 -0.622 0.000 1.128 55 F CA -3.800 54.173 58.000 -0.044 0.000 0.946 55 F CB 0.524 39.669 39.000 0.241 0.000 1.336 55 F HN -0.021 nan 8.300 nan 0.000 0.457 56 P HA 0.144 nan 4.420 nan 0.000 0.271 56 P C 0.526 177.470 177.300 -0.593 0.000 1.233 56 P CA 0.146 62.408 63.100 -1.397 0.000 0.764 56 P CB 1.234 32.027 31.700 -1.511 0.000 0.825 57 S N 2.628 117.861 115.700 -0.779 0.000 2.447 57 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 57 S C 1.343 175.605 174.600 -0.562 0.000 1.006 57 S CA 0.873 58.483 58.200 -0.983 0.000 0.957 57 S CB -0.868 61.242 63.200 -1.817 0.000 0.773 57 S HN 0.499 nan 8.310 nan 0.000 0.507 58 N N 0.012 118.533 118.700 -0.297 0.000 2.461 58 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 58 N C 0.410 176.036 175.510 0.193 0.000 1.134 58 N CA 0.306 53.318 53.050 -0.063 0.000 0.878 58 N CB -0.592 37.889 38.487 -0.010 0.000 0.972 58 N HN 0.443 nan 8.380 nan 0.000 0.456 59 Y N 0.893 121.173 120.300 -0.034 0.000 2.457 59 Y HA 0.240 4.789 4.550 -0.002 0.000 0.263 59 Y C 0.998 176.902 175.900 0.007 0.000 1.164 59 Y CA -0.736 57.477 58.100 0.189 0.000 1.274 59 Y CB 0.280 38.885 38.460 0.241 0.000 1.097 59 Y HN 0.019 nan 8.280 nan 0.000 0.523 60 V N -1.289 118.630 119.914 0.009 0.000 3.102 60 V HA 0.736 4.855 4.120 -0.001 0.000 0.312 60 V C -0.780 175.229 176.094 -0.141 0.000 1.135 60 V CA -1.467 60.756 62.300 -0.129 0.000 1.022 60 V CB 2.505 34.249 31.823 -0.131 0.000 1.056 60 V HN 0.124 nan 8.190 nan 0.000 0.436 61 R N 0.780 121.196 120.500 -0.140 0.000 2.621 61 R HA 0.628 4.967 4.340 -0.001 0.000 0.292 61 R C -0.493 175.779 176.300 -0.046 0.000 0.969 61 R CA -0.555 55.488 56.100 -0.095 0.000 0.887 61 R CB 2.342 32.568 30.300 -0.124 0.000 1.180 61 R HN 0.946 nan 8.270 nan 0.000 0.450 62 E N 4.456 124.665 120.200 0.014 0.000 2.392 62 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 62 E C -0.316 176.275 176.600 -0.014 0.000 1.024 62 E CA -0.393 56.029 56.400 0.037 0.000 0.903 62 E CB 0.648 30.398 29.700 0.082 0.000 0.963 62 E HN 0.592 nan 8.360 nan 0.000 0.432 63 I N 0.000 120.549 120.570 -0.034 0.000 0.000 63 I HA 0.000 4.169 4.170 -0.001 0.000 0.000 63 I CA 0.000 61.272 61.300 -0.047 0.000 0.000 63 I CB 0.000 37.957 38.000 -0.071 0.000 0.000 63 I HN 0.000 nan 8.210 nan 0.000 0.000