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 3i8f_1_X DATA FIRST_RESID 2 DATA SEQUENCE PRLKVKLVKS PIGYPKDQKA ALKALGLRRL QQERVLEDTP AIRGNVEKVA DATA SEQUENCE HLVRVEVVE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.411 121.911 120.500 -0.001 0.000 2.428 3 R HA 0.680 5.020 4.340 -0.000 0.000 0.294 3 R C -0.513 175.786 176.300 -0.002 0.000 1.000 3 R CA -0.677 55.422 56.100 -0.002 0.000 0.960 3 R CB 1.156 31.455 30.300 -0.002 0.000 1.076 3 R HN 0.424 nan 8.270 nan 0.000 0.475 4 L N 3.809 125.031 121.223 -0.002 0.000 2.272 4 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 4 L C -0.347 176.521 176.870 -0.004 0.000 1.032 4 L CA -0.386 54.452 54.840 -0.003 0.000 0.810 4 L CB 1.133 43.191 42.059 -0.002 0.000 1.205 4 L HN 0.520 nan 8.230 nan 0.000 0.422 5 K N 4.798 125.195 120.400 -0.004 0.000 2.266 5 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 5 K C -1.257 175.339 176.600 -0.008 0.000 1.090 5 K CA -0.562 55.721 56.287 -0.006 0.000 0.925 5 K CB 0.709 33.205 32.500 -0.005 0.000 1.225 5 K HN 0.394 nan 8.250 nan 0.000 0.458 6 V N 3.962 123.871 119.914 -0.009 0.000 2.394 6 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 6 V C -0.176 175.908 176.094 -0.017 0.000 1.031 6 V CA -0.789 61.503 62.300 -0.013 0.000 0.881 6 V CB 1.063 32.877 31.823 -0.014 0.000 0.982 6 V HN 0.654 nan 8.190 nan 0.000 0.451 7 K N 5.265 125.653 120.400 -0.019 0.000 2.425 7 K HA 0.432 4.752 4.320 -0.000 0.000 0.259 7 K C -0.770 175.811 176.600 -0.033 0.000 0.978 7 K CA -0.717 55.556 56.287 -0.023 0.000 0.883 7 K CB 1.493 33.982 32.500 -0.019 0.000 1.110 7 K HN 0.727 nan 8.250 nan 0.000 0.436 8 L N 7.090 128.289 121.223 -0.039 0.000 2.477 8 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 8 L C 0.555 177.392 176.870 -0.056 0.000 1.157 8 L CA 0.347 55.153 54.840 -0.057 0.000 0.889 8 L CB 1.058 43.082 42.059 -0.059 0.000 1.158 8 L HN 0.779 nan 8.230 nan 0.000 0.473 9 V N 2.169 122.043 119.914 -0.067 0.000 3.455 9 V HA 0.287 4.407 4.120 -0.000 0.000 0.250 9 V C 0.938 176.993 176.094 -0.065 0.000 1.230 9 V CA -0.060 62.207 62.300 -0.055 0.000 1.105 9 V CB 0.017 31.816 31.823 -0.041 0.000 0.850 9 V HN 0.765 nan 8.190 nan 0.000 0.461 10 K N 0.869 121.206 120.400 -0.104 0.000 2.211 10 K HA 0.594 4.914 4.320 -0.000 0.000 0.237 10 K C -0.425 176.096 176.600 -0.132 0.000 1.002 10 K CA -0.476 55.746 56.287 -0.108 0.000 0.885 10 K CB 1.981 34.398 32.500 -0.138 0.000 1.136 10 K HN 0.340 nan 8.250 nan 0.000 0.448 11 S N 2.749 118.400 115.700 -0.082 0.000 2.489 11 S HA 0.154 4.624 4.470 -0.000 0.000 0.277 11 S C -1.754 172.807 174.600 -0.066 0.000 1.230 11 S CA -1.265 56.905 58.200 -0.050 0.000 1.053 11 S CB 1.377 64.588 63.200 0.019 0.000 0.955 11 S HN 0.557 nan 8.310 nan 0.000 0.488 12 P HA -0.024 nan 4.420 nan 0.000 0.221 12 P C 0.234 177.648 177.300 0.190 0.000 1.150 12 P CA 0.480 63.556 63.100 -0.040 0.000 0.800 12 P CB -0.100 31.573 31.700 -0.044 0.000 0.787 13 I N 1.211 121.856 120.570 0.124 0.000 3.197 13 I HA -0.072 4.098 4.170 -0.000 0.000 0.293 13 I C 1.744 177.959 176.117 0.164 0.000 1.227 13 I CA 1.992 63.361 61.300 0.114 0.000 1.369 13 I CB -1.657 36.385 38.000 0.069 0.000 1.441 13 I HN 0.296 nan 8.210 nan 0.000 0.539 14 G N 5.355 114.226 108.800 0.117 0.000 2.211 14 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.201 14 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.201 14 G C -0.143 174.684 174.900 -0.121 0.000 0.997 14 G CA -0.590 44.506 45.100 -0.008 0.000 0.652 14 G HN 0.458 nan 8.290 nan 0.000 0.500 15 Y N 0.851 121.158 120.300 0.011 0.000 2.457 15 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 15 Y C -1.855 174.062 175.900 0.028 0.000 1.119 15 Y CA -2.534 55.584 58.100 0.030 0.000 1.143 15 Y CB 0.870 39.348 38.460 0.031 0.000 1.230 15 Y HN -0.087 nan 8.280 nan 0.000 0.469 16 P HA -0.064 nan 4.420 nan 0.000 0.266 16 P C 0.484 177.843 177.300 0.097 0.000 1.186 16 P CA 0.048 63.212 63.100 0.106 0.000 0.767 16 P CB 0.798 32.557 31.700 0.099 0.000 0.820 17 K N 2.766 123.204 120.400 0.062 0.000 2.059 17 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 17 K C 1.459 178.087 176.600 0.048 0.000 1.050 17 K CA 2.120 58.436 56.287 0.048 0.000 0.927 17 K CB -0.975 31.545 32.500 0.033 0.000 0.714 17 K HN 0.678 nan 8.250 nan 0.000 0.447 18 D N 0.976 121.406 120.400 0.049 0.000 2.127 18 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 18 D C 1.788 178.119 176.300 0.051 0.000 1.000 18 D CA 1.464 55.490 54.000 0.044 0.000 0.839 18 D CB -0.643 40.183 40.800 0.044 0.000 0.955 18 D HN 0.336 nan 8.370 nan 0.000 0.446 19 Q N 0.855 120.702 119.800 0.078 0.000 2.077 19 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 19 Q C 2.403 178.424 176.000 0.034 0.000 0.989 19 Q CA 1.683 57.536 55.803 0.082 0.000 0.853 19 Q CB -0.211 28.618 28.738 0.152 0.000 0.907 19 Q HN 0.399 nan 8.270 nan 0.000 0.418 20 K N 0.382 120.804 120.400 0.037 0.000 2.057 20 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 20 K C 2.134 178.739 176.600 0.007 0.000 1.049 20 K CA 1.159 57.453 56.287 0.011 0.000 0.931 20 K CB -0.223 32.293 32.500 0.026 0.000 0.714 20 K HN 0.186 nan 8.250 nan 0.000 0.440 21 A N 1.501 124.332 122.820 0.018 0.000 1.940 21 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 21 A C 2.336 179.925 177.584 0.009 0.000 1.176 21 A CA 1.899 53.944 52.037 0.013 0.000 0.631 21 A CB -0.742 18.268 19.000 0.017 0.000 0.814 21 A HN 0.349 nan 8.150 nan 0.000 0.446 22 A N -0.069 122.758 122.820 0.013 0.000 1.841 22 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 22 A C 2.121 179.703 177.584 -0.003 0.000 1.199 22 A CA 1.680 53.722 52.037 0.009 0.000 0.621 22 A CB -0.901 18.111 19.000 0.020 0.000 0.835 22 A HN 0.469 nan 8.150 nan 0.000 0.445 23 L N -0.895 120.319 121.223 -0.015 0.000 2.089 23 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 23 L C 2.581 179.440 176.870 -0.018 0.000 1.079 23 L CA 2.015 56.838 54.840 -0.028 0.000 0.758 23 L CB -0.402 41.627 42.059 -0.049 0.000 0.891 23 L HN 0.274 nan 8.230 nan 0.000 0.433 24 K N -0.177 120.217 120.400 -0.011 0.000 1.973 24 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 24 K C 2.140 178.737 176.600 -0.005 0.000 1.047 24 K CA 1.552 57.835 56.287 -0.007 0.000 0.937 24 K CB -0.854 31.645 32.500 -0.002 0.000 0.721 24 K HN 0.244 nan 8.250 nan 0.000 0.440 25 A N 1.045 123.864 122.820 -0.002 0.000 1.906 25 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 25 A C 2.138 179.721 177.584 -0.003 0.000 1.282 25 A CA 2.405 54.442 52.037 -0.001 0.000 0.675 25 A CB -1.253 17.748 19.000 0.002 0.000 0.838 25 A HN 0.275 nan 8.150 nan 0.000 0.469 26 L N -2.241 118.979 121.223 -0.005 0.000 1.915 26 L HA 0.018 4.358 4.340 -0.000 0.000 0.225 26 L C 1.990 178.856 176.870 -0.007 0.000 1.084 26 L CA 1.670 56.506 54.840 -0.007 0.000 0.788 26 L CB -0.727 41.326 42.059 -0.010 0.000 0.892 26 L HN 0.690 nan 8.230 nan 0.000 0.434 27 G N -1.607 107.187 108.800 -0.010 0.000 4.553 27 G HA2 0.076 4.036 3.960 -0.000 0.000 0.222 27 G HA3 0.076 4.036 3.960 -0.000 0.000 0.222 27 G C -0.357 174.535 174.900 -0.013 0.000 0.795 27 G CA -0.714 44.380 45.100 -0.010 0.000 1.181 27 G HN 0.059 nan 8.290 nan 0.000 0.766 28 L N 1.341 122.553 121.223 -0.018 0.000 2.282 28 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 28 L C 1.602 178.457 176.870 -0.024 0.000 1.075 28 L CA -0.494 54.332 54.840 -0.023 0.000 0.839 28 L CB 0.848 42.887 42.059 -0.033 0.000 1.219 28 L HN 0.141 nan 8.230 nan 0.000 0.434 29 R N 1.623 122.111 120.500 -0.019 0.000 2.167 29 R HA 0.227 4.567 4.340 -0.000 0.000 0.201 29 R C 0.351 176.640 176.300 -0.018 0.000 1.024 29 R CA 0.088 56.178 56.100 -0.017 0.000 1.053 29 R CB 0.494 30.787 30.300 -0.011 0.000 0.987 29 R HN 0.493 nan 8.270 nan 0.000 0.493 30 R N 0.833 121.322 120.500 -0.018 0.000 2.598 30 R HA 0.281 4.621 4.340 -0.000 0.000 0.279 30 R C -0.738 175.548 176.300 -0.024 0.000 0.984 30 R CA -0.910 55.179 56.100 -0.018 0.000 0.999 30 R CB 1.354 31.646 30.300 -0.014 0.000 1.114 30 R HN -0.109 nan 8.270 nan 0.000 0.493 31 L N 1.861 123.069 121.223 -0.024 0.000 2.436 31 L HA 0.015 4.355 4.340 -0.000 0.000 0.265 31 L C 0.685 177.541 176.870 -0.024 0.000 1.168 31 L CA 0.886 55.708 54.840 -0.029 0.000 0.815 31 L CB 0.657 42.700 42.059 -0.027 0.000 1.109 31 L HN 0.728 nan 8.230 nan 0.000 0.462 32 Q N -0.222 119.562 119.800 -0.026 0.000 2.261 32 Q HA -0.293 4.047 4.340 -0.000 0.000 0.155 32 Q C 0.153 176.142 176.000 -0.019 0.000 0.598 32 Q CA 1.884 57.675 55.803 -0.021 0.000 1.376 32 Q CB -1.272 27.457 28.738 -0.016 0.000 1.356 32 Q HN 0.766 nan 8.270 nan 0.000 0.947 33 Q N 0.782 120.570 119.800 -0.020 0.000 2.395 33 Q HA 0.142 4.482 4.340 -0.000 0.000 0.271 33 Q C -0.743 175.246 176.000 -0.018 0.000 1.026 33 Q CA 0.611 56.404 55.803 -0.018 0.000 0.900 33 Q CB 0.496 29.223 28.738 -0.018 0.000 1.266 33 Q HN 0.294 nan 8.270 nan 0.000 0.430 34 E N 2.147 122.339 120.200 -0.015 0.000 2.212 34 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 34 E C -1.222 175.371 176.600 -0.012 0.000 0.902 34 E CA -0.872 55.519 56.400 -0.014 0.000 0.779 34 E CB 1.839 31.532 29.700 -0.011 0.000 1.172 34 E HN 0.350 nan 8.360 nan 0.000 0.409 35 R N 1.662 122.155 120.500 -0.012 0.000 2.518 35 R HA 0.225 4.565 4.340 -0.000 0.000 0.296 35 R C -1.623 174.671 176.300 -0.009 0.000 1.080 35 R CA -0.617 55.477 56.100 -0.010 0.000 0.922 35 R CB 1.179 31.472 30.300 -0.012 0.000 1.184 35 R HN 0.414 nan 8.270 nan 0.000 0.445 36 V N 3.568 123.478 119.914 -0.007 0.000 2.432 36 V HA 0.695 4.815 4.120 -0.000 0.000 0.275 36 V C -0.537 175.554 176.094 -0.005 0.000 1.043 36 V CA -0.374 61.922 62.300 -0.006 0.000 0.925 36 V CB 0.783 32.603 31.823 -0.005 0.000 0.985 36 V HN 0.622 nan 8.190 nan 0.000 0.466 37 L N 2.096 123.316 121.223 -0.004 0.000 2.376 37 L HA 0.675 5.015 4.340 -0.000 0.000 0.258 37 L C -0.151 176.718 176.870 -0.003 0.000 1.013 37 L CA -0.989 53.849 54.840 -0.004 0.000 0.822 37 L CB 1.981 44.038 42.059 -0.004 0.000 1.388 37 L HN 0.493 nan 8.230 nan 0.000 0.413 38 E N 0.340 120.539 120.200 -0.002 0.000 2.418 38 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 38 E C -0.318 176.282 176.600 -0.001 0.000 1.070 38 E CA 0.405 56.804 56.400 -0.001 0.000 0.931 38 E CB 0.599 30.299 29.700 -0.001 0.000 0.954 38 E HN 0.492 nan 8.360 nan 0.000 0.439 39 D N 0.852 121.251 120.400 -0.001 0.000 2.370 39 D HA -0.000 4.640 4.640 -0.000 0.000 0.230 39 D C -0.298 176.002 176.300 0.000 0.000 1.143 39 D CA 0.030 54.029 54.000 -0.000 0.000 0.834 39 D CB -0.207 40.593 40.800 -0.000 0.000 0.944 39 D HN 0.433 nan 8.370 nan 0.000 0.504 40 T N -2.371 112.183 114.554 0.000 0.000 2.855 40 T HA 0.034 4.384 4.350 -0.000 0.000 0.322 40 T C -1.335 173.366 174.700 0.001 0.000 1.088 40 T CA -1.045 61.056 62.100 0.000 0.000 1.104 40 T CB 1.194 70.062 68.868 0.000 0.000 0.996 40 T HN -0.156 nan 8.240 nan 0.000 0.549 41 P HA -0.120 nan 4.420 nan 0.000 0.216 41 P C 1.575 178.876 177.300 0.002 0.000 1.154 41 P CA 1.860 64.960 63.100 0.001 0.000 0.865 41 P CB -0.302 31.399 31.700 0.001 0.000 0.789 42 A N -0.136 122.685 122.820 0.002 0.000 1.821 42 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 42 A C 2.079 179.664 177.584 0.003 0.000 1.216 42 A CA 1.751 53.789 52.037 0.002 0.000 0.615 42 A CB -1.676 17.325 19.000 0.002 0.000 0.862 42 A HN -0.030 nan 8.150 nan 0.000 0.450 43 I N -0.010 120.561 120.570 0.002 0.000 2.130 43 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 43 I C 2.559 178.677 176.117 0.002 0.000 1.023 43 I CA 2.414 63.715 61.300 0.001 0.000 1.293 43 I CB -1.571 36.429 38.000 0.000 0.000 1.001 43 I HN 0.482 nan 8.210 nan 0.000 0.407 44 R N 0.582 121.084 120.500 0.002 0.000 2.094 44 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 44 R C 2.453 178.756 176.300 0.005 0.000 1.137 44 R CA 2.045 58.147 56.100 0.003 0.000 0.943 44 R CB -0.747 29.554 30.300 0.002 0.000 0.850 44 R HN 0.517 nan 8.270 nan 0.000 0.433 45 G N 0.016 108.819 108.800 0.005 0.000 2.469 45 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 45 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 45 G C 1.177 176.083 174.900 0.009 0.000 1.136 45 G CA 1.259 46.363 45.100 0.006 0.000 0.759 45 G HN 0.479 nan 8.290 nan 0.000 0.562 46 N N -0.548 118.157 118.700 0.009 0.000 2.135 46 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 46 N C 2.329 177.849 175.510 0.015 0.000 1.027 46 N CA 0.866 53.924 53.050 0.012 0.000 0.849 46 N CB -0.010 38.482 38.487 0.008 0.000 1.002 46 N HN 0.151 nan 8.380 nan 0.000 0.425 47 V N 1.749 121.669 119.914 0.010 0.000 2.380 47 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 47 V C 1.588 177.695 176.094 0.021 0.000 1.063 47 V CA 1.731 64.036 62.300 0.010 0.000 1.055 47 V CB -0.492 31.334 31.823 0.004 0.000 0.657 47 V HN 0.367 nan 8.190 nan 0.000 0.455 48 E N -0.313 119.899 120.200 0.020 0.000 2.358 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 48 E C 2.147 178.767 176.600 0.033 0.000 1.010 48 E CA 0.561 56.974 56.400 0.023 0.000 0.856 48 E CB -0.069 29.637 29.700 0.010 0.000 0.795 48 E HN 0.562 nan 8.360 nan 0.000 0.504 49 K N 1.173 121.596 120.400 0.039 0.000 2.062 49 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 49 K C 1.658 178.343 176.600 0.140 0.000 1.051 49 K CA 1.372 57.690 56.287 0.052 0.000 0.941 49 K CB 0.311 32.838 32.500 0.044 0.000 0.719 49 K HN 0.120 nan 8.250 nan 0.000 0.440 50 V N -1.815 118.181 119.914 0.138 0.000 3.249 50 V HA 0.360 4.480 4.120 -0.000 0.000 0.338 50 V C 1.335 177.532 176.094 0.172 0.000 1.363 50 V CA 0.392 62.785 62.300 0.155 0.000 1.205 50 V CB -0.087 31.715 31.823 -0.035 0.000 1.164 50 V HN 0.213 nan 8.190 nan 0.000 0.458 51 A N 1.339 124.286 122.820 0.213 0.000 2.194 51 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 51 A C 1.862 179.542 177.584 0.161 0.000 1.162 51 A CA 2.074 54.187 52.037 0.127 0.000 0.674 51 A CB -1.010 18.035 19.000 0.075 0.000 0.789 51 A HN 1.036 nan 8.150 nan 0.000 0.470 52 H N -3.168 115.876 119.070 -0.043 0.000 2.575 52 H HA 0.489 5.045 4.556 -0.000 0.000 0.267 52 H C 1.006 176.281 175.328 -0.089 0.000 0.966 52 H CA 0.237 56.263 56.048 -0.037 0.000 1.165 52 H CB -0.069 29.697 29.762 0.006 0.000 1.433 52 H HN 0.387 nan 8.280 nan 0.000 0.544 53 L N 0.888 121.888 121.223 -0.372 0.000 2.906 53 L HA 0.370 4.710 4.340 -0.000 0.000 0.255 53 L C -0.638 176.113 176.870 -0.198 0.000 1.166 53 L CA -0.362 54.238 54.840 -0.401 0.000 0.977 53 L CB 1.141 42.838 42.059 -0.604 0.000 1.313 53 L HN 0.060 nan 8.230 nan 0.000 0.549 54 V N -0.747 119.101 119.914 -0.111 0.000 3.160 54 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 54 V C -0.550 175.525 176.094 -0.032 0.000 1.181 54 V CA -0.784 61.477 62.300 -0.065 0.000 1.047 54 V CB 2.801 34.593 31.823 -0.050 0.000 1.068 54 V HN 0.096 nan 8.190 nan 0.000 0.441 55 R N 0.727 121.212 120.500 -0.025 0.000 2.422 55 R HA 0.657 4.997 4.340 -0.000 0.000 0.307 55 R C -1.458 174.835 176.300 -0.011 0.000 1.004 55 R CA -0.356 55.736 56.100 -0.014 0.000 0.882 55 R CB 1.993 32.285 30.300 -0.014 0.000 1.164 55 R HN 0.483 nan 8.270 nan 0.000 0.489 56 V N 2.642 122.553 119.914 -0.006 0.000 2.617 56 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 56 V C 0.120 176.213 176.094 -0.003 0.000 1.048 56 V CA -0.223 62.075 62.300 -0.005 0.000 0.964 56 V CB 1.760 33.582 31.823 -0.001 0.000 1.004 56 V HN 0.688 nan 8.190 nan 0.000 0.466 57 E N 2.777 122.975 120.200 -0.004 0.000 2.390 57 E HA 0.560 4.910 4.350 -0.000 0.000 0.277 57 E C -2.064 174.535 176.600 -0.002 0.000 0.939 57 E CA -0.490 55.908 56.400 -0.003 0.000 0.769 57 E CB 2.636 32.334 29.700 -0.003 0.000 1.251 57 E HN 0.364 nan 8.360 nan 0.000 0.450 58 V N 2.345 122.258 119.914 -0.002 0.000 2.547 58 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 58 V C 0.122 176.215 176.094 -0.002 0.000 1.040 58 V CA -0.398 61.901 62.300 -0.002 0.000 0.913 58 V CB 1.469 33.291 31.823 -0.001 0.000 0.992 58 V HN 0.600 nan 8.190 nan 0.000 0.449 59 V N 1.477 121.390 119.914 -0.002 0.000 3.087 59 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 59 V C -0.440 175.653 176.094 -0.002 0.000 1.482 59 V CA -0.780 61.519 62.300 -0.002 0.000 1.015 59 V CB 1.903 33.725 31.823 -0.002 0.000 1.055 59 V HN 0.939 nan 8.190 nan 0.000 0.478 60 E N 0.000 120.199 120.200 -0.002 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 60 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000