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 2xqe_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 P HA 0.063 nan 4.420 nan 0.000 0.257 2 P C -0.462 176.835 177.300 -0.005 0.000 1.227 2 P CA 0.043 63.141 63.100 -0.004 0.000 0.981 2 P CB 0.054 31.752 31.700 -0.003 0.000 1.044 3 R N 2.553 123.050 120.500 -0.005 0.000 2.651 3 R HA 0.027 4.367 4.340 -0.000 0.000 0.269 3 R C 0.392 176.687 176.300 -0.007 0.000 0.979 3 R CA 0.519 56.615 56.100 -0.006 0.000 1.096 3 R CB -0.306 29.990 30.300 -0.006 0.000 0.927 3 R HN 0.545 nan 8.270 nan 0.000 0.430 4 L N 1.491 122.709 121.223 -0.009 0.000 2.438 4 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 4 L C 0.059 176.922 176.870 -0.013 0.000 0.972 4 L CA -0.791 54.042 54.840 -0.011 0.000 0.831 4 L CB 2.047 44.099 42.059 -0.012 0.000 1.273 4 L HN 0.370 nan 8.230 nan 0.000 0.405 5 K N 4.119 124.511 120.400 -0.013 0.000 2.293 5 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 5 K C -1.305 175.283 176.600 -0.019 0.000 1.010 5 K CA -0.404 55.873 56.287 -0.015 0.000 0.875 5 K CB 1.719 34.211 32.500 -0.013 0.000 1.106 5 K HN 0.435 nan 8.250 nan 0.000 0.450 6 V N 1.552 121.452 119.914 -0.023 0.000 2.443 6 V HA 0.527 4.647 4.120 -0.000 0.000 0.293 6 V C -0.533 175.542 176.094 -0.032 0.000 1.021 6 V CA -1.023 61.259 62.300 -0.030 0.000 0.848 6 V CB 1.325 33.127 31.823 -0.035 0.000 0.998 6 V HN 0.728 nan 8.190 nan 0.000 0.424 7 K N 4.514 124.894 120.400 -0.033 0.000 2.206 7 K HA 0.580 4.900 4.320 -0.000 0.000 0.264 7 K C -0.683 175.890 176.600 -0.044 0.000 0.967 7 K CA -0.900 55.367 56.287 -0.033 0.000 0.844 7 K CB 2.004 34.489 32.500 -0.026 0.000 1.099 7 K HN 0.944 nan 8.250 nan 0.000 0.441 8 L N 6.257 127.453 121.223 -0.045 0.000 2.456 8 L HA 0.062 4.402 4.340 -0.000 0.000 0.277 8 L C 0.279 177.120 176.870 -0.049 0.000 1.124 8 L CA -0.089 54.717 54.840 -0.057 0.000 0.880 8 L CB 0.518 42.546 42.059 -0.051 0.000 1.192 8 L HN 0.648 nan 8.230 nan 0.000 0.463 9 V N 1.085 120.965 119.914 -0.057 0.000 3.166 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.332 9 V C 0.095 176.166 176.094 -0.038 0.000 1.434 9 V CA -0.294 61.982 62.300 -0.040 0.000 1.121 9 V CB -0.011 31.793 31.823 -0.030 0.000 1.062 9 V HN 0.692 nan 8.190 nan 0.000 0.489 10 K N 1.660 122.024 120.400 -0.059 0.000 2.793 10 K HA 0.295 4.615 4.320 -0.000 0.000 0.269 10 K C -0.211 176.345 176.600 -0.073 0.000 1.124 10 K CA 0.184 56.441 56.287 -0.051 0.000 1.074 10 K CB 1.778 34.243 32.500 -0.059 0.000 1.322 10 K HN 0.390 nan 8.250 nan 0.000 0.532 11 S N 4.107 119.790 115.700 -0.028 0.000 2.953 11 S HA -0.046 4.424 4.470 -0.000 0.000 0.348 11 S C -0.664 173.924 174.600 -0.020 0.000 1.215 11 S CA -0.299 57.892 58.200 -0.015 0.000 1.019 11 S CB 0.542 63.754 63.200 0.021 0.000 0.726 11 S HN 0.447 nan 8.310 nan 0.000 0.503 12 P HA -0.067 nan 4.420 nan 0.000 0.216 12 P C 0.630 178.041 177.300 0.184 0.000 1.153 12 P CA 0.636 63.723 63.100 -0.021 0.000 0.848 12 P CB -0.345 31.338 31.700 -0.028 0.000 0.787 13 I N 0.925 121.571 120.570 0.127 0.000 3.618 13 I HA -0.184 3.986 4.170 -0.000 0.000 0.306 13 I C 1.321 177.542 176.117 0.173 0.000 1.210 13 I CA 1.690 63.066 61.300 0.127 0.000 1.676 13 I CB -1.409 36.639 38.000 0.080 0.000 1.367 13 I HN 0.334 nan 8.210 nan 0.000 0.479 14 G N 3.604 112.503 108.800 0.164 0.000 2.198 14 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.156 14 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.156 14 G C -0.360 174.528 174.900 -0.019 0.000 1.012 14 G CA -0.776 44.362 45.100 0.062 0.000 0.692 14 G HN 0.441 nan 8.290 nan 0.000 0.492 15 Y N -0.070 120.249 120.300 0.032 0.000 2.562 15 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 15 Y C -1.998 173.923 175.900 0.036 0.000 1.025 15 Y CA -2.505 55.622 58.100 0.044 0.000 1.082 15 Y CB 1.337 39.850 38.460 0.087 0.000 1.264 15 Y HN -0.078 nan 8.280 nan 0.000 0.478 16 P HA -0.104 nan 4.420 nan 0.000 0.267 16 P C 0.374 177.731 177.300 0.095 0.000 1.175 16 P CA 0.247 63.414 63.100 0.112 0.000 0.763 16 P CB 0.752 32.517 31.700 0.108 0.000 0.795 17 K N 2.190 122.626 120.400 0.060 0.000 2.360 17 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 17 K C 1.196 177.821 176.600 0.041 0.000 1.046 17 K CA 1.555 57.869 56.287 0.045 0.000 0.945 17 K CB -0.446 32.073 32.500 0.031 0.000 0.750 17 K HN 0.670 nan 8.250 nan 0.000 0.464 18 D N -0.486 119.942 120.400 0.047 0.000 2.262 18 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 18 D C 1.551 177.876 176.300 0.041 0.000 0.964 18 D CA 0.323 54.346 54.000 0.039 0.000 0.875 18 D CB -0.168 40.654 40.800 0.037 0.000 0.996 18 D HN 0.152 nan 8.370 nan 0.000 0.497 19 Q N 0.914 120.754 119.800 0.067 0.000 2.124 19 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 19 Q C 2.174 178.183 176.000 0.015 0.000 0.977 19 Q CA 1.239 57.076 55.803 0.056 0.000 0.850 19 Q CB 0.030 28.845 28.738 0.129 0.000 0.901 19 Q HN 0.338 nan 8.270 nan 0.000 0.429 20 K N 0.661 121.081 120.400 0.034 0.000 2.001 20 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 20 K C 2.034 178.635 176.600 0.003 0.000 1.048 20 K CA 1.172 57.468 56.287 0.014 0.000 0.932 20 K CB -0.221 32.299 32.500 0.032 0.000 0.715 20 K HN 0.094 nan 8.250 nan 0.000 0.437 21 A N 1.125 123.952 122.820 0.012 0.000 2.225 21 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 21 A C 2.104 179.687 177.584 -0.001 0.000 1.164 21 A CA 1.594 53.635 52.037 0.006 0.000 0.710 21 A CB -0.540 18.467 19.000 0.012 0.000 0.780 21 A HN 0.361 nan 8.150 nan 0.000 0.473 22 A N -0.415 122.401 122.820 -0.006 0.000 1.911 22 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 22 A C 2.003 179.571 177.584 -0.027 0.000 1.189 22 A CA 0.816 52.845 52.037 -0.015 0.000 0.639 22 A CB -0.374 18.616 19.000 -0.016 0.000 0.839 22 A HN 0.415 nan 8.150 nan 0.000 0.449 23 L N -0.253 120.947 121.223 -0.038 0.000 2.046 23 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 23 L C 2.553 179.405 176.870 -0.030 0.000 1.077 23 L CA 1.897 56.710 54.840 -0.046 0.000 0.747 23 L CB -0.455 41.569 42.059 -0.058 0.000 0.896 23 L HN 0.410 nan 8.230 nan 0.000 0.432 24 K N 0.342 120.729 120.400 -0.021 0.000 2.280 24 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 24 K C 2.025 178.617 176.600 -0.013 0.000 1.047 24 K CA 0.985 57.263 56.287 -0.014 0.000 0.942 24 K CB 0.048 32.543 32.500 -0.008 0.000 0.739 24 K HN 0.301 nan 8.250 nan 0.000 0.457 25 A N 1.226 124.037 122.820 -0.014 0.000 1.840 25 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 25 A C 2.027 179.602 177.584 -0.015 0.000 1.198 25 A CA 1.038 53.068 52.037 -0.012 0.000 0.608 25 A CB -0.620 18.373 19.000 -0.011 0.000 0.839 25 A HN 0.270 nan 8.150 nan 0.000 0.443 26 L N -1.648 119.563 121.223 -0.020 0.000 2.046 26 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 26 L C 1.872 178.730 176.870 -0.019 0.000 1.077 26 L CA 1.279 56.106 54.840 -0.021 0.000 0.747 26 L CB -0.456 41.585 42.059 -0.029 0.000 0.896 26 L HN 0.692 nan 8.230 nan 0.000 0.432 27 G N -0.359 108.429 108.800 -0.020 0.000 2.173 27 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.142 27 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.142 27 G C 0.053 174.942 174.900 -0.019 0.000 1.019 27 G CA -0.311 44.779 45.100 -0.017 0.000 0.699 27 G HN 0.191 nan 8.290 nan 0.000 0.495 28 L N -0.126 121.082 121.223 -0.025 0.000 2.257 28 L HA 0.811 5.151 4.340 -0.000 0.000 0.290 28 L C 0.920 177.775 176.870 -0.026 0.000 1.044 28 L CA -1.194 53.630 54.840 -0.027 0.000 0.810 28 L CB 0.640 42.678 42.059 -0.036 0.000 1.193 28 L HN 0.078 nan 8.230 nan 0.000 0.425 29 R N 2.100 122.588 120.500 -0.020 0.000 1.866 29 R HA 0.445 4.785 4.340 -0.000 0.000 0.115 29 R C -0.108 176.182 176.300 -0.017 0.000 1.738 29 R CA -0.969 55.121 56.100 -0.017 0.000 1.723 29 R CB -0.092 30.201 30.300 -0.012 0.000 1.274 29 R HN 0.476 nan 8.270 nan 0.000 0.535 30 R N 1.523 122.016 120.500 -0.013 0.000 2.465 30 R HA -0.146 4.194 4.340 -0.000 0.000 0.273 30 R C 0.154 176.444 176.300 -0.016 0.000 0.952 30 R CA 0.101 56.194 56.100 -0.012 0.000 1.103 30 R CB -0.265 30.030 30.300 -0.009 0.000 0.861 30 R HN 0.326 nan 8.270 nan 0.000 0.425 31 L N 2.653 123.868 121.223 -0.015 0.000 2.483 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.275 31 L C 0.814 177.674 176.870 -0.017 0.000 1.220 31 L CA 0.596 55.425 54.840 -0.019 0.000 0.833 31 L CB 0.460 42.510 42.059 -0.014 0.000 1.102 31 L HN 0.799 nan 8.230 nan 0.000 0.490 32 Q N 0.359 120.147 119.800 -0.021 0.000 5.520 32 Q HA -0.301 4.039 4.340 -0.000 0.000 0.275 32 Q C 0.269 176.258 176.000 -0.019 0.000 2.073 32 Q CA 1.621 57.413 55.803 -0.018 0.000 0.524 32 Q CB -0.946 27.785 28.738 -0.012 0.000 0.371 32 Q HN 0.831 nan 8.270 nan 0.000 0.780 33 Q N 2.571 122.360 119.800 -0.018 0.000 2.388 33 Q HA 0.015 4.355 4.340 -0.000 0.000 0.302 33 Q C 0.223 176.210 176.000 -0.021 0.000 1.149 33 Q CA 0.665 56.458 55.803 -0.017 0.000 1.014 33 Q CB 0.212 28.940 28.738 -0.016 0.000 1.072 33 Q HN 0.279 nan 8.270 nan 0.000 0.395 34 E N 4.113 124.302 120.200 -0.019 0.000 2.250 34 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 34 E C -0.627 175.962 176.600 -0.019 0.000 1.018 34 E CA -0.925 55.462 56.400 -0.021 0.000 0.873 34 E CB 1.697 31.386 29.700 -0.018 0.000 1.134 34 E HN 0.439 nan 8.360 nan 0.000 0.403 35 R N 0.633 121.121 120.500 -0.020 0.000 2.799 35 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 35 R C -1.693 174.597 176.300 -0.016 0.000 1.010 35 R CA -0.842 55.248 56.100 -0.017 0.000 0.916 35 R CB 2.328 32.617 30.300 -0.018 0.000 1.228 35 R HN 0.568 nan 8.270 nan 0.000 0.469 36 V N 0.871 120.777 119.914 -0.014 0.000 2.577 36 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 36 V C -0.855 175.232 176.094 -0.011 0.000 1.042 36 V CA -0.744 61.549 62.300 -0.012 0.000 0.872 36 V CB 1.516 33.333 31.823 -0.010 0.000 0.998 36 V HN 0.671 nan 8.190 nan 0.000 0.423 37 L N 1.432 122.648 121.223 -0.011 0.000 2.479 37 L HA 0.614 4.954 4.340 -0.000 0.000 0.255 37 L C -0.302 176.563 176.870 -0.009 0.000 1.026 37 L CA -0.893 53.941 54.840 -0.010 0.000 0.842 37 L CB 2.723 44.776 42.059 -0.011 0.000 1.444 37 L HN 0.704 nan 8.230 nan 0.000 0.409 38 E N 0.765 120.961 120.200 -0.008 0.000 2.608 38 E HA -0.129 4.221 4.350 -0.000 0.000 0.259 38 E C -0.459 176.137 176.600 -0.007 0.000 0.951 38 E CA 0.598 56.994 56.400 -0.007 0.000 0.945 38 E CB 0.276 29.972 29.700 -0.006 0.000 0.916 38 E HN 0.348 nan 8.360 nan 0.000 0.477 39 D N 2.631 123.027 120.400 -0.006 0.000 2.885 39 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 39 D C -0.523 175.774 176.300 -0.005 0.000 1.129 39 D CA -0.136 53.860 54.000 -0.006 0.000 0.991 39 D CB -0.212 40.584 40.800 -0.006 0.000 1.137 39 D HN 0.378 nan 8.370 nan 0.000 0.459 40 T N -2.063 112.488 114.554 -0.005 0.000 2.882 40 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 40 T C -1.613 173.085 174.700 -0.004 0.000 1.014 40 T CA -1.581 60.516 62.100 -0.004 0.000 1.049 40 T CB 1.608 70.473 68.868 -0.004 0.000 1.001 40 T HN -0.119 nan 8.240 nan 0.000 0.525 41 P HA 0.063 nan 4.420 nan 0.000 0.226 41 P C 1.306 178.604 177.300 -0.002 0.000 1.153 41 P CA 0.798 63.897 63.100 -0.002 0.000 0.777 41 P CB -0.141 31.558 31.700 -0.001 0.000 0.794 42 A N 0.162 122.980 122.820 -0.002 0.000 1.823 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 42 A C 1.924 179.505 177.584 -0.004 0.000 1.225 42 A CA 1.251 53.287 52.037 -0.002 0.000 0.604 42 A CB -1.529 17.470 19.000 -0.003 0.000 0.878 42 A HN -0.022 nan 8.150 nan 0.000 0.450 43 I N 0.255 120.821 120.570 -0.006 0.000 2.657 43 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 43 I C 2.365 178.476 176.117 -0.010 0.000 1.212 43 I CA 1.303 62.598 61.300 -0.009 0.000 1.453 43 I CB -1.390 36.605 38.000 -0.010 0.000 1.092 43 I HN 0.447 nan 8.210 nan 0.000 0.452 44 R N 1.142 121.638 120.500 -0.008 0.000 2.088 44 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 44 R C 2.454 178.750 176.300 -0.007 0.000 1.136 44 R CA 2.015 58.111 56.100 -0.007 0.000 0.926 44 R CB -0.693 29.604 30.300 -0.004 0.000 0.837 44 R HN 0.344 nan 8.270 nan 0.000 0.429 45 G N 0.439 109.236 108.800 -0.004 0.000 2.491 45 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 45 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 45 G C 1.216 176.113 174.900 -0.005 0.000 1.180 45 G CA 1.148 46.248 45.100 -0.001 0.000 0.774 45 G HN 0.606 nan 8.290 nan 0.000 0.562 46 N N -0.226 118.470 118.700 -0.007 0.000 2.247 46 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 46 N C 2.144 177.638 175.510 -0.026 0.000 1.009 46 N CA 1.152 54.194 53.050 -0.013 0.000 0.872 46 N CB -0.053 38.426 38.487 -0.014 0.000 0.980 46 N HN 0.234 nan 8.380 nan 0.000 0.436 47 V N 1.129 121.027 119.914 -0.026 0.000 2.379 47 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 47 V C 1.940 178.009 176.094 -0.042 0.000 1.044 47 V CA 1.560 63.837 62.300 -0.039 0.000 1.036 47 V CB -0.443 31.362 31.823 -0.030 0.000 0.664 47 V HN 0.365 nan 8.190 nan 0.000 0.453 48 E N 0.510 120.697 120.200 -0.021 0.000 2.077 48 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 48 E C 2.176 178.776 176.600 -0.000 0.000 0.989 48 E CA 1.264 57.660 56.400 -0.007 0.000 0.800 48 E CB -0.241 29.464 29.700 0.008 0.000 0.746 48 E HN 0.517 nan 8.360 nan 0.000 0.452 49 K N 1.178 121.578 120.400 -0.000 0.000 2.113 49 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 49 K C 1.928 178.511 176.600 -0.028 0.000 1.047 49 K CA 1.693 57.993 56.287 0.022 0.000 0.928 49 K CB 0.067 32.576 32.500 0.014 0.000 0.716 49 K HN 0.167 nan 8.250 nan 0.000 0.446 50 V N -3.350 116.474 119.914 -0.149 0.000 3.542 50 V HA 0.348 4.468 4.120 -0.000 0.000 0.296 50 V C 1.606 177.437 176.094 -0.439 0.000 1.364 50 V CA 0.493 62.557 62.300 -0.394 0.000 1.118 50 V CB 0.009 31.664 31.823 -0.280 0.000 0.972 50 V HN 0.200 nan 8.190 nan 0.000 0.430 51 A N 2.086 124.786 122.820 -0.199 0.000 2.067 51 A HA -0.303 4.017 4.320 -0.000 0.000 0.224 51 A C 1.914 179.448 177.584 -0.083 0.000 1.172 51 A CA 2.718 54.699 52.037 -0.094 0.000 0.662 51 A CB -1.040 17.965 19.000 0.007 0.000 0.814 51 A HN 1.071 nan 8.150 nan 0.000 0.468 52 H N -2.634 116.418 119.070 -0.030 0.000 2.547 52 H HA 0.483 5.039 4.556 -0.000 0.000 0.266 52 H C 1.092 176.377 175.328 -0.072 0.000 0.988 52 H CA 0.825 56.858 56.048 -0.024 0.000 1.147 52 H CB -0.211 29.565 29.762 0.023 0.000 1.365 52 H HN 0.416 nan 8.280 nan 0.000 0.589 53 L N -0.298 120.726 121.223 -0.331 0.000 2.840 53 L HA 0.331 4.671 4.340 -0.000 0.000 0.249 53 L C -0.329 176.440 176.870 -0.169 0.000 1.119 53 L CA -0.245 54.439 54.840 -0.260 0.000 0.930 53 L CB 1.039 42.853 42.059 -0.409 0.000 1.295 53 L HN 0.064 nan 8.230 nan 0.000 0.534 54 V N -0.320 119.500 119.914 -0.157 0.000 3.113 54 V HA 0.461 4.581 4.120 -0.000 0.000 0.316 54 V C -0.417 175.637 176.094 -0.065 0.000 1.125 54 V CA -0.726 61.513 62.300 -0.103 0.000 1.026 54 V CB 2.416 34.173 31.823 -0.108 0.000 1.080 54 V HN 0.106 nan 8.190 nan 0.000 0.444 55 R N 0.701 121.173 120.500 -0.047 0.000 2.388 55 R HA 0.624 4.964 4.340 -0.000 0.000 0.314 55 R C -0.757 175.526 176.300 -0.028 0.000 0.959 55 R CA -0.369 55.712 56.100 -0.031 0.000 0.851 55 R CB 1.849 32.136 30.300 -0.023 0.000 1.168 55 R HN 0.595 nan 8.270 nan 0.000 0.472 56 V N 1.420 121.319 119.914 -0.025 0.000 3.751 56 V HA 0.264 4.384 4.120 -0.000 0.000 0.279 56 V C 0.329 176.413 176.094 -0.016 0.000 1.010 56 V CA -0.276 62.011 62.300 -0.021 0.000 1.015 56 V CB 0.725 32.537 31.823 -0.018 0.000 1.240 56 V HN 0.826 nan 8.190 nan 0.000 0.438 57 E N -0.833 119.359 120.200 -0.013 0.000 3.683 57 E HA 0.179 4.529 4.350 -0.000 0.000 0.388 57 E C -1.992 174.603 176.600 -0.009 0.000 1.016 57 E CA -0.373 56.020 56.400 -0.010 0.000 0.784 57 E CB 1.184 30.878 29.700 -0.011 0.000 1.309 57 E HN 0.396 nan 8.360 nan 0.000 0.485 58 V N 4.666 124.575 119.914 -0.008 0.000 2.415 58 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 58 V C 0.456 176.546 176.094 -0.006 0.000 1.042 58 V CA -0.026 62.270 62.300 -0.007 0.000 1.000 58 V CB 0.645 32.464 31.823 -0.005 0.000 1.015 58 V HN 0.424 nan 8.190 nan 0.000 0.478 59 V N 0.000 119.910 119.914 -0.007 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000