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 2j03_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.146 nan 4.420 nan 0.000 0.263 2 P C -0.921 176.375 177.300 -0.007 0.000 1.195 2 P CA 0.287 63.383 63.100 -0.006 0.000 0.762 2 P CB 0.527 32.223 31.700 -0.006 0.000 0.799 3 R N 2.151 122.646 120.500 -0.007 0.000 2.641 3 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 3 R C 0.099 176.393 176.300 -0.010 0.000 1.074 3 R CA -0.545 55.550 56.100 -0.008 0.000 1.133 3 R CB 0.400 30.696 30.300 -0.008 0.000 1.029 3 R HN 0.520 nan 8.270 nan 0.000 0.488 4 L N 2.191 123.407 121.223 -0.011 0.000 2.372 4 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 4 L C -0.618 176.243 176.870 -0.015 0.000 0.989 4 L CA -0.519 54.313 54.840 -0.014 0.000 0.841 4 L CB 1.301 43.351 42.059 -0.015 0.000 1.225 4 L HN 0.477 nan 8.230 nan 0.000 0.414 5 K N 4.370 124.761 120.400 -0.015 0.000 2.262 5 K HA 0.491 4.811 4.320 -0.000 0.000 0.282 5 K C -1.369 175.218 176.600 -0.020 0.000 1.066 5 K CA -0.428 55.849 56.287 -0.016 0.000 0.901 5 K CB 1.239 33.731 32.500 -0.014 0.000 1.089 5 K HN 0.376 nan 8.250 nan 0.000 0.476 6 V N 4.513 124.413 119.914 -0.024 0.000 2.581 6 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 6 V C -0.623 175.453 176.094 -0.030 0.000 1.041 6 V CA -0.766 61.515 62.300 -0.030 0.000 0.907 6 V CB 1.772 33.573 31.823 -0.036 0.000 0.994 6 V HN 0.743 nan 8.190 nan 0.000 0.442 7 K N 4.578 124.957 120.400 -0.034 0.000 2.668 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 7 K C -1.078 175.499 176.600 -0.039 0.000 0.976 7 K CA -0.653 55.616 56.287 -0.031 0.000 0.902 7 K CB 1.406 33.892 32.500 -0.023 0.000 1.172 7 K HN 0.636 nan 8.250 nan 0.000 0.452 8 L N 6.837 128.035 121.223 -0.042 0.000 2.562 8 L HA 0.072 4.412 4.340 -0.000 0.000 0.271 8 L C 0.354 177.201 176.870 -0.039 0.000 1.167 8 L CA 0.656 55.465 54.840 -0.051 0.000 0.917 8 L CB 0.858 42.887 42.059 -0.049 0.000 1.187 8 L HN 0.718 nan 8.230 nan 0.000 0.482 9 V N 2.121 122.010 119.914 -0.042 0.000 3.604 9 V HA 0.361 4.481 4.120 -0.000 0.000 0.277 9 V C 0.590 176.676 176.094 -0.014 0.000 1.399 9 V CA -0.150 62.136 62.300 -0.024 0.000 1.034 9 V CB -0.098 31.713 31.823 -0.019 0.000 0.824 9 V HN 0.795 nan 8.190 nan 0.000 0.439 10 K N 1.107 121.491 120.400 -0.026 0.000 2.471 10 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 10 K C -0.262 176.334 176.600 -0.006 0.000 0.938 10 K CA -0.294 55.993 56.287 0.001 0.000 0.796 10 K CB 2.132 34.644 32.500 0.020 0.000 1.161 10 K HN 0.203 nan 8.250 nan 0.000 0.425 11 S N 4.104 119.827 115.700 0.038 0.000 2.558 11 S HA 0.051 4.521 4.470 -0.000 0.000 0.293 11 S C -1.291 173.366 174.600 0.095 0.000 1.292 11 S CA -1.024 57.209 58.200 0.055 0.000 1.063 11 S CB 0.620 63.864 63.200 0.073 0.000 0.831 11 S HN 0.577 nan 8.310 nan 0.000 0.499 12 P HA 0.056 nan 4.420 nan 0.000 0.227 12 P C 0.270 177.770 177.300 0.334 0.000 1.161 12 P CA 0.075 63.244 63.100 0.116 0.000 0.788 12 P CB -0.143 31.574 31.700 0.028 0.000 0.822 13 I N 1.571 122.259 120.570 0.196 0.000 3.446 13 I HA -0.024 4.146 4.170 -0.000 0.000 0.294 13 I C 1.654 177.852 176.117 0.135 0.000 1.185 13 I CA 1.569 62.954 61.300 0.141 0.000 1.617 13 I CB -2.030 36.021 38.000 0.085 0.000 1.576 13 I HN 0.276 nan 8.210 nan 0.000 0.741 14 G N 4.669 113.537 108.800 0.114 0.000 2.425 14 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.177 14 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.177 14 G C -0.159 174.642 174.900 -0.164 0.000 0.999 14 G CA -0.656 44.410 45.100 -0.056 0.000 0.723 14 G HN 0.371 nan 8.290 nan 0.000 0.491 15 Y N 0.753 121.065 120.300 0.021 0.000 2.453 15 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 15 Y C -1.926 173.988 175.900 0.025 0.000 1.186 15 Y CA -2.554 55.561 58.100 0.025 0.000 1.200 15 Y CB 0.793 39.293 38.460 0.066 0.000 1.247 15 Y HN -0.108 nan 8.280 nan 0.000 0.482 16 P HA -0.087 nan 4.420 nan 0.000 0.263 16 P C 0.368 177.727 177.300 0.098 0.000 1.168 16 P CA 0.123 63.286 63.100 0.104 0.000 0.759 16 P CB 0.732 32.489 31.700 0.095 0.000 0.782 17 K N 3.285 123.723 120.400 0.063 0.000 2.052 17 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 17 K C 1.488 178.117 176.600 0.048 0.000 1.053 17 K CA 2.284 58.601 56.287 0.050 0.000 0.934 17 K CB -1.156 31.364 32.500 0.034 0.000 0.717 17 K HN 0.677 nan 8.250 nan 0.000 0.450 18 D N 0.960 121.388 120.400 0.046 0.000 2.106 18 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 18 D C 1.738 178.065 176.300 0.045 0.000 0.997 18 D CA 1.402 55.426 54.000 0.040 0.000 0.834 18 D CB -0.658 40.165 40.800 0.039 0.000 0.956 18 D HN 0.341 nan 8.370 nan 0.000 0.448 19 Q N 0.650 120.493 119.800 0.071 0.000 2.248 19 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 19 Q C 2.262 178.283 176.000 0.036 0.000 0.984 19 Q CA 1.384 57.231 55.803 0.072 0.000 0.875 19 Q CB -0.077 28.752 28.738 0.151 0.000 0.910 19 Q HN 0.489 nan 8.270 nan 0.000 0.433 20 K N 0.333 120.763 120.400 0.049 0.000 2.005 20 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 20 K C 2.170 178.778 176.600 0.013 0.000 1.044 20 K CA 0.893 57.198 56.287 0.030 0.000 0.942 20 K CB -0.244 32.283 32.500 0.045 0.000 0.727 20 K HN 0.081 nan 8.250 nan 0.000 0.439 21 A N 1.905 124.736 122.820 0.018 0.000 2.042 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 21 A C 2.309 179.893 177.584 0.001 0.000 1.167 21 A CA 2.003 54.045 52.037 0.010 0.000 0.649 21 A CB -0.802 18.206 19.000 0.013 0.000 0.809 21 A HN 0.389 nan 8.150 nan 0.000 0.457 22 A N -0.181 122.638 122.820 -0.001 0.000 1.834 22 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 22 A C 1.995 179.564 177.584 -0.025 0.000 1.203 22 A CA 1.799 53.827 52.037 -0.014 0.000 0.621 22 A CB -0.830 18.157 19.000 -0.021 0.000 0.841 22 A HN 0.462 nan 8.150 nan 0.000 0.446 23 L N -0.073 121.130 121.223 -0.034 0.000 2.043 23 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 23 L C 2.459 179.315 176.870 -0.024 0.000 1.075 23 L CA 2.408 57.225 54.840 -0.038 0.000 0.752 23 L CB -0.662 41.371 42.059 -0.044 0.000 0.891 23 L HN 0.541 nan 8.230 nan 0.000 0.432 24 K N -0.061 120.330 120.400 -0.014 0.000 2.074 24 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 24 K C 2.097 178.691 176.600 -0.010 0.000 1.048 24 K CA 1.600 57.882 56.287 -0.009 0.000 0.926 24 K CB -0.293 32.205 32.500 -0.003 0.000 0.713 24 K HN 0.279 nan 8.250 nan 0.000 0.444 25 A N 0.509 123.322 122.820 -0.011 0.000 2.019 25 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 25 A C 1.742 179.317 177.584 -0.015 0.000 1.164 25 A CA 1.301 53.331 52.037 -0.011 0.000 0.644 25 A CB -0.428 18.566 19.000 -0.010 0.000 0.805 25 A HN 0.360 nan 8.150 nan 0.000 0.449 26 L N -0.894 120.317 121.223 -0.020 0.000 2.653 26 L HA 0.262 4.602 4.340 -0.000 0.000 0.231 26 L C 1.354 178.211 176.870 -0.021 0.000 1.153 26 L CA 0.201 55.027 54.840 -0.023 0.000 0.933 26 L CB -0.483 41.556 42.059 -0.033 0.000 1.175 26 L HN 0.477 nan 8.230 nan 0.000 0.473 27 G N 1.591 110.381 108.800 -0.017 0.000 2.356 27 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 27 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 27 G C -0.003 174.887 174.900 -0.017 0.000 1.022 27 G CA 0.182 45.273 45.100 -0.015 0.000 0.961 27 G HN 0.316 nan 8.290 nan 0.000 0.510 28 L N -1.014 120.196 121.223 -0.021 0.000 2.287 28 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 28 L C 1.371 178.230 176.870 -0.018 0.000 1.022 28 L CA -0.975 53.851 54.840 -0.023 0.000 0.814 28 L CB 1.368 43.406 42.059 -0.034 0.000 1.217 28 L HN 0.241 nan 8.230 nan 0.000 0.420 29 R N 1.933 122.425 120.500 -0.014 0.000 1.850 29 R HA 0.334 4.674 4.340 -0.000 0.000 0.152 29 R C 0.443 176.739 176.300 -0.007 0.000 2.001 29 R CA -0.586 55.509 56.100 -0.008 0.000 1.578 29 R CB 0.208 30.505 30.300 -0.006 0.000 1.261 29 R HN 0.485 nan 8.270 nan 0.000 0.478 30 R N 1.180 121.677 120.500 -0.006 0.000 2.822 30 R HA 0.194 4.534 4.340 -0.000 0.000 0.277 30 R C 0.278 176.574 176.300 -0.007 0.000 1.102 30 R CA -0.177 55.921 56.100 -0.004 0.000 1.207 30 R CB 0.216 30.515 30.300 -0.003 0.000 1.139 30 R HN 0.093 nan 8.270 nan 0.000 0.557 31 L N 1.455 122.675 121.223 -0.004 0.000 2.468 31 L HA 0.013 4.353 4.340 -0.000 0.000 0.254 31 L C 0.872 177.737 176.870 -0.008 0.000 1.171 31 L CA -0.212 54.624 54.840 -0.007 0.000 0.809 31 L CB 0.438 42.496 42.059 -0.001 0.000 1.155 31 L HN 0.662 nan 8.230 nan 0.000 0.473 32 Q N -0.246 119.548 119.800 -0.010 0.000 2.422 32 Q HA -0.266 4.074 4.340 -0.000 0.000 0.245 32 Q C -0.108 175.886 176.000 -0.011 0.000 0.922 32 Q CA 1.048 56.846 55.803 -0.009 0.000 1.192 32 Q CB -1.282 27.453 28.738 -0.005 0.000 1.641 32 Q HN 0.677 nan 8.270 nan 0.000 0.552 33 Q N 0.509 120.301 119.800 -0.013 0.000 2.259 33 Q HA 0.275 4.615 4.340 -0.000 0.000 0.249 33 Q C -0.425 175.565 176.000 -0.016 0.000 0.914 33 Q CA 0.022 55.817 55.803 -0.013 0.000 0.904 33 Q CB 0.783 29.513 28.738 -0.014 0.000 1.213 33 Q HN 0.145 nan 8.270 nan 0.000 0.428 34 E N 3.083 123.274 120.200 -0.014 0.000 2.221 34 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 34 E C -0.939 175.652 176.600 -0.015 0.000 0.933 34 E CA -0.858 55.533 56.400 -0.016 0.000 0.809 34 E CB 2.391 32.084 29.700 -0.013 0.000 1.190 34 E HN 0.428 nan 8.360 nan 0.000 0.406 35 R N 1.017 121.506 120.500 -0.017 0.000 2.633 35 R HA 0.240 4.580 4.340 -0.000 0.000 0.256 35 R C -1.748 174.543 176.300 -0.016 0.000 1.131 35 R CA -0.475 55.616 56.100 -0.016 0.000 0.994 35 R CB 1.633 31.923 30.300 -0.017 0.000 1.261 35 R HN 0.430 nan 8.270 nan 0.000 0.446 36 V N 2.650 122.555 119.914 -0.014 0.000 2.459 36 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 36 V C -0.592 175.495 176.094 -0.012 0.000 1.029 36 V CA -0.676 61.616 62.300 -0.013 0.000 0.874 36 V CB 1.445 33.262 31.823 -0.011 0.000 0.985 36 V HN 0.602 nan 8.190 nan 0.000 0.438 37 L N 1.940 123.155 121.223 -0.013 0.000 2.350 37 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 37 L C -0.454 176.410 176.870 -0.011 0.000 1.015 37 L CA -1.049 53.784 54.840 -0.012 0.000 0.821 37 L CB 2.162 44.213 42.059 -0.014 0.000 1.370 37 L HN 0.481 nan 8.230 nan 0.000 0.416 38 E N 1.161 121.355 120.200 -0.010 0.000 2.341 38 E HA -0.008 4.342 4.350 -0.000 0.000 0.256 38 E C -0.556 176.038 176.600 -0.009 0.000 1.125 38 E CA 0.136 56.531 56.400 -0.009 0.000 0.939 38 E CB -0.076 29.620 29.700 -0.007 0.000 0.991 38 E HN 0.340 nan 8.360 nan 0.000 0.458 39 D N 3.119 123.514 120.400 -0.010 0.000 2.422 39 D HA -0.048 4.592 4.640 -0.000 0.000 0.283 39 D C -0.582 175.713 176.300 -0.008 0.000 1.428 39 D CA 0.339 54.334 54.000 -0.010 0.000 1.117 39 D CB 0.006 40.800 40.800 -0.010 0.000 1.120 39 D HN 0.346 nan 8.370 nan 0.000 0.543 40 T N 0.614 115.163 114.554 -0.009 0.000 2.896 40 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 40 T C -2.039 172.656 174.700 -0.007 0.000 1.108 40 T CA -1.873 60.223 62.100 -0.007 0.000 1.004 40 T CB 1.896 70.761 68.868 -0.006 0.000 1.159 40 T HN -0.141 nan 8.240 nan 0.000 0.499 41 P HA -0.251 nan 4.420 nan 0.000 0.216 41 P C 1.805 179.101 177.300 -0.007 0.000 1.151 41 P CA 2.783 65.880 63.100 -0.006 0.000 0.953 41 P CB -0.441 31.257 31.700 -0.004 0.000 0.789 42 A N -1.039 121.778 122.820 -0.006 0.000 1.940 42 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 42 A C 2.136 179.714 177.584 -0.009 0.000 1.190 42 A CA 2.278 54.311 52.037 -0.006 0.000 0.647 42 A CB -1.611 17.386 19.000 -0.006 0.000 0.821 42 A HN 0.109 nan 8.150 nan 0.000 0.457 43 I N -0.908 119.656 120.570 -0.011 0.000 2.206 43 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 43 I C 2.519 178.626 176.117 -0.017 0.000 1.078 43 I CA 1.356 62.648 61.300 -0.014 0.000 1.367 43 I CB -1.661 36.330 38.000 -0.014 0.000 1.078 43 I HN 0.353 nan 8.210 nan 0.000 0.413 44 R N 0.958 121.450 120.500 -0.015 0.000 2.136 44 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 44 R C 2.370 178.660 176.300 -0.017 0.000 1.131 44 R CA 1.895 57.985 56.100 -0.016 0.000 0.937 44 R CB -1.332 28.962 30.300 -0.011 0.000 0.863 44 R HN 0.497 nan 8.270 nan 0.000 0.435 45 G N 0.829 109.621 108.800 -0.012 0.000 2.802 45 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.222 45 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.222 45 G C 1.058 175.948 174.900 -0.016 0.000 1.248 45 G CA 1.765 46.859 45.100 -0.010 0.000 0.787 45 G HN 0.454 nan 8.290 nan 0.000 0.643 46 N N -0.247 118.442 118.700 -0.019 0.000 2.069 46 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 46 N C 2.303 177.786 175.510 -0.044 0.000 1.031 46 N CA 1.232 54.265 53.050 -0.027 0.000 0.852 46 N CB -0.230 38.242 38.487 -0.025 0.000 1.018 46 N HN 0.177 nan 8.380 nan 0.000 0.423 47 V N 1.936 121.824 119.914 -0.042 0.000 2.277 47 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 47 V C 2.119 178.173 176.094 -0.066 0.000 1.067 47 V CA 1.739 64.007 62.300 -0.054 0.000 1.047 47 V CB -0.471 31.328 31.823 -0.040 0.000 0.649 47 V HN 0.373 nan 8.190 nan 0.000 0.447 48 E N -0.330 119.842 120.200 -0.047 0.000 2.107 48 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 48 E C 2.124 178.693 176.600 -0.052 0.000 0.982 48 E CA 0.853 57.228 56.400 -0.042 0.000 0.809 48 E CB -0.263 29.426 29.700 -0.018 0.000 0.756 48 E HN 0.599 nan 8.360 nan 0.000 0.459 49 K N 0.898 121.271 120.400 -0.044 0.000 2.001 49 K HA -0.167 4.153 4.320 -0.000 0.000 0.223 49 K C 1.547 178.085 176.600 -0.103 0.000 1.055 49 K CA 2.071 58.340 56.287 -0.028 0.000 0.965 49 K CB -0.096 32.392 32.500 -0.020 0.000 0.730 49 K HN 0.112 nan 8.250 nan 0.000 0.449 50 V N -1.361 118.419 119.914 -0.224 0.000 3.099 50 V HA 0.291 4.411 4.120 -0.000 0.000 0.387 50 V C 1.123 176.860 176.094 -0.594 0.000 1.358 50 V CA 0.313 62.284 62.300 -0.548 0.000 1.528 50 V CB -0.423 31.174 31.823 -0.376 0.000 1.342 50 V HN 0.353 nan 8.190 nan 0.000 0.513 51 A N 2.256 124.828 122.820 -0.413 0.000 1.865 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 51 A C 2.016 179.448 177.584 -0.254 0.000 1.191 51 A CA 2.385 54.287 52.037 -0.225 0.000 0.623 51 A CB -1.104 17.854 19.000 -0.071 0.000 0.826 51 A HN 1.031 nan 8.150 nan 0.000 0.444 52 H N -0.804 118.234 119.070 -0.054 0.000 2.539 52 H HA 0.006 4.562 4.556 -0.000 0.000 0.292 52 H C 1.249 176.520 175.328 -0.096 0.000 1.069 52 H CA 1.521 57.538 56.048 -0.053 0.000 1.244 52 H CB -0.529 29.218 29.762 -0.024 0.000 1.365 52 H HN 0.444 nan 8.280 nan 0.000 0.575 53 L N -0.222 120.792 121.223 -0.348 0.000 2.575 53 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 53 L C -0.115 176.663 176.870 -0.153 0.000 1.075 53 L CA -0.247 54.457 54.840 -0.227 0.000 0.867 53 L CB 0.786 42.644 42.059 -0.336 0.000 1.097 53 L HN 0.088 nan 8.230 nan 0.000 0.485 54 V N -0.454 119.363 119.914 -0.160 0.000 3.001 54 V HA 0.404 4.524 4.120 -0.000 0.000 0.314 54 V C -0.401 175.649 176.094 -0.073 0.000 1.099 54 V CA -0.803 61.435 62.300 -0.104 0.000 0.989 54 V CB 2.572 34.331 31.823 -0.108 0.000 1.040 54 V HN 0.077 nan 8.190 nan 0.000 0.434 55 R N 0.912 121.381 120.500 -0.051 0.000 2.295 55 R HA 0.657 4.997 4.340 -0.000 0.000 0.324 55 R C -0.985 175.295 176.300 -0.034 0.000 0.968 55 R CA -0.381 55.697 56.100 -0.036 0.000 0.837 55 R CB 1.773 32.059 30.300 -0.025 0.000 1.133 55 R HN 0.552 nan 8.270 nan 0.000 0.450 56 V N 2.558 122.453 119.914 -0.031 0.000 2.834 56 V HA 0.226 4.346 4.120 -0.000 0.000 0.301 56 V C 0.163 176.246 176.094 -0.020 0.000 1.066 56 V CA -0.121 62.163 62.300 -0.027 0.000 1.052 56 V CB 1.460 33.267 31.823 -0.026 0.000 1.021 56 V HN 0.797 nan 8.190 nan 0.000 0.480 57 E N 2.312 122.501 120.200 -0.018 0.000 2.565 57 E HA 0.292 4.642 4.350 -0.000 0.000 0.343 57 E C -1.625 174.968 176.600 -0.012 0.000 0.968 57 E CA -0.406 55.986 56.400 -0.014 0.000 0.773 57 E CB 1.637 31.329 29.700 -0.013 0.000 1.513 57 E HN 0.448 nan 8.360 nan 0.000 0.384 58 V N 3.624 123.532 119.914 -0.011 0.000 2.585 58 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 58 V C 0.535 176.624 176.094 -0.008 0.000 1.035 58 V CA -0.079 62.215 62.300 -0.009 0.000 1.084 58 V CB 1.030 32.848 31.823 -0.008 0.000 0.953 58 V HN 0.422 nan 8.190 nan 0.000 0.483 59 V N 3.787 123.696 119.914 -0.008 0.000 2.966 59 V HA 0.992 5.112 4.120 -0.000 0.000 0.317 59 V C 0.302 176.393 176.094 -0.006 0.000 1.070 59 V CA 0.548 62.844 62.300 -0.007 0.000 1.008 59 V CB 1.717 33.535 31.823 -0.007 0.000 1.070 59 V HN 1.217 nan 8.190 nan 0.000 0.457 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440