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 2wdl_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 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.031 nan 4.420 nan 0.000 0.252 2 P C -0.600 176.697 177.300 -0.006 0.000 1.183 2 P CA 0.527 63.625 63.100 -0.005 0.000 0.973 2 P CB -0.114 31.583 31.700 -0.004 0.000 0.990 3 R N 2.067 122.563 120.500 -0.006 0.000 2.777 3 R HA 0.065 4.405 4.340 -0.000 0.000 0.268 3 R C 0.558 176.853 176.300 -0.009 0.000 0.979 3 R CA 0.167 56.263 56.100 -0.007 0.000 1.117 3 R CB -0.072 30.223 30.300 -0.007 0.000 0.985 3 R HN 0.488 nan 8.270 nan 0.000 0.442 4 L N 1.007 122.224 121.223 -0.010 0.000 2.354 4 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 4 L C -0.109 176.753 176.870 -0.014 0.000 1.005 4 L CA -0.725 54.108 54.840 -0.012 0.000 0.819 4 L CB 1.885 43.935 42.059 -0.014 0.000 1.311 4 L HN 0.454 nan 8.230 nan 0.000 0.423 5 K N 3.013 123.404 120.400 -0.015 0.000 2.425 5 K HA 0.527 4.847 4.320 -0.000 0.000 0.259 5 K C -1.648 174.939 176.600 -0.021 0.000 0.978 5 K CA -0.447 55.830 56.287 -0.016 0.000 0.883 5 K CB 1.578 34.070 32.500 -0.014 0.000 1.110 5 K HN 0.368 nan 8.250 nan 0.000 0.436 6 V N 3.818 123.717 119.914 -0.025 0.000 2.459 6 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 6 V C -0.268 175.806 176.094 -0.033 0.000 1.029 6 V CA -0.918 61.363 62.300 -0.032 0.000 0.874 6 V CB 1.454 33.254 31.823 -0.038 0.000 0.985 6 V HN 0.660 nan 8.190 nan 0.000 0.438 7 K N 4.335 124.713 120.400 -0.037 0.000 2.358 7 K HA 0.446 4.766 4.320 -0.000 0.000 0.260 7 K C -0.958 175.614 176.600 -0.047 0.000 0.956 7 K CA -0.766 55.500 56.287 -0.035 0.000 0.834 7 K CB 1.538 34.021 32.500 -0.028 0.000 1.102 7 K HN 0.625 nan 8.250 nan 0.000 0.431 8 L N 7.495 128.689 121.223 -0.048 0.000 2.485 8 L HA 0.087 4.427 4.340 -0.000 0.000 0.279 8 L C 0.457 177.297 176.870 -0.050 0.000 1.124 8 L CA 0.515 55.319 54.840 -0.060 0.000 0.888 8 L CB 0.780 42.806 42.059 -0.055 0.000 1.217 8 L HN 0.748 nan 8.230 nan 0.000 0.464 9 V N 2.342 122.222 119.914 -0.057 0.000 3.645 9 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 9 V C 0.594 176.666 176.094 -0.036 0.000 1.356 9 V CA -0.153 62.124 62.300 -0.039 0.000 1.051 9 V CB 0.053 31.858 31.823 -0.031 0.000 0.828 9 V HN 0.738 nan 8.190 nan 0.000 0.441 10 K N 0.780 121.144 120.400 -0.061 0.000 2.371 10 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 10 K C -0.372 176.189 176.600 -0.066 0.000 0.934 10 K CA -0.372 55.886 56.287 -0.049 0.000 0.798 10 K CB 2.186 34.654 32.500 -0.053 0.000 1.204 10 K HN 0.183 nan 8.250 nan 0.000 0.427 11 S N 3.788 119.484 115.700 -0.008 0.000 2.516 11 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 11 S C -1.427 173.185 174.600 0.020 0.000 1.286 11 S CA -1.366 56.841 58.200 0.012 0.000 1.066 11 S CB 0.668 63.898 63.200 0.051 0.000 0.884 11 S HN 0.542 nan 8.310 nan 0.000 0.491 12 P HA 0.034 nan 4.420 nan 0.000 0.233 12 P C 0.123 177.551 177.300 0.213 0.000 1.167 12 P CA 0.112 63.225 63.100 0.022 0.000 0.770 12 P CB -0.094 31.596 31.700 -0.017 0.000 0.837 13 I N 1.199 121.866 120.570 0.162 0.000 2.792 13 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 13 I C 1.758 177.979 176.117 0.173 0.000 1.166 13 I CA 1.578 62.961 61.300 0.138 0.000 1.375 13 I CB -1.007 37.044 38.000 0.085 0.000 1.421 13 I HN 0.240 nan 8.210 nan 0.000 0.544 14 G N 4.167 113.044 108.800 0.128 0.000 2.316 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G C 0.101 174.971 174.900 -0.049 0.000 0.999 14 G CA -0.672 44.439 45.100 0.018 0.000 0.649 14 G HN 0.372 nan 8.290 nan 0.000 0.489 15 Y N 1.585 121.903 120.300 0.030 0.000 2.316 15 Y HA 0.547 5.097 4.550 -0.000 0.000 0.324 15 Y C -1.732 174.188 175.900 0.034 0.000 1.267 15 Y CA -2.084 56.040 58.100 0.040 0.000 1.311 15 Y CB 0.402 38.913 38.460 0.085 0.000 1.267 15 Y HN -0.056 nan 8.280 nan 0.000 0.516 16 P HA -0.040 nan 4.420 nan 0.000 0.265 16 P C 0.203 177.564 177.300 0.101 0.000 1.187 16 P CA 0.060 63.224 63.100 0.106 0.000 0.766 16 P CB 0.757 32.514 31.700 0.095 0.000 0.820 17 K N 2.874 123.313 120.400 0.065 0.000 2.074 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 17 K C 1.479 178.107 176.600 0.046 0.000 1.048 17 K CA 1.882 58.200 56.287 0.050 0.000 0.926 17 K CB -0.930 31.590 32.500 0.034 0.000 0.713 17 K HN 0.635 nan 8.250 nan 0.000 0.444 18 D N 0.120 120.548 120.400 0.047 0.000 2.182 18 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 18 D C 1.416 177.742 176.300 0.043 0.000 0.986 18 D CA 1.176 55.200 54.000 0.040 0.000 0.847 18 D CB -0.158 40.666 40.800 0.040 0.000 0.942 18 D HN 0.373 nan 8.370 nan 0.000 0.467 19 Q N 0.601 120.441 119.800 0.066 0.000 2.062 19 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 19 Q C 2.282 178.297 176.000 0.025 0.000 0.967 19 Q CA 0.752 56.590 55.803 0.057 0.000 0.832 19 Q CB -0.060 28.750 28.738 0.120 0.000 0.899 19 Q HN 0.312 nan 8.270 nan 0.000 0.442 20 K N 0.730 121.156 120.400 0.043 0.000 2.211 20 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 20 K C 2.020 178.626 176.600 0.009 0.000 1.047 20 K CA 1.135 57.437 56.287 0.024 0.000 0.935 20 K CB -0.131 32.393 32.500 0.039 0.000 0.728 20 K HN 0.151 nan 8.250 nan 0.000 0.452 21 A N 1.556 124.384 122.820 0.013 0.000 1.854 21 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 21 A C 2.428 180.011 177.584 -0.003 0.000 1.192 21 A CA 1.457 53.498 52.037 0.007 0.000 0.611 21 A CB -0.800 18.207 19.000 0.011 0.000 0.832 21 A HN 0.278 nan 8.150 nan 0.000 0.442 22 A N -0.048 122.770 122.820 -0.004 0.000 1.940 22 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 22 A C 2.190 179.757 177.584 -0.027 0.000 1.190 22 A CA 1.838 53.866 52.037 -0.015 0.000 0.647 22 A CB -0.842 18.147 19.000 -0.019 0.000 0.821 22 A HN 0.503 nan 8.150 nan 0.000 0.457 23 L N -0.856 120.346 121.223 -0.035 0.000 2.043 23 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 23 L C 2.687 179.540 176.870 -0.028 0.000 1.075 23 L CA 2.178 56.992 54.840 -0.042 0.000 0.752 23 L CB -0.393 41.638 42.059 -0.047 0.000 0.891 23 L HN 0.572 nan 8.230 nan 0.000 0.432 24 K N 0.112 120.501 120.400 -0.018 0.000 2.097 24 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 24 K C 2.092 178.684 176.600 -0.012 0.000 1.050 24 K CA 1.147 57.426 56.287 -0.013 0.000 0.938 24 K CB -0.046 32.450 32.500 -0.006 0.000 0.718 24 K HN 0.249 nan 8.250 nan 0.000 0.442 25 A N 1.524 124.337 122.820 -0.012 0.000 1.858 25 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 25 A C 2.128 179.704 177.584 -0.015 0.000 1.190 25 A CA 1.485 53.515 52.037 -0.011 0.000 0.617 25 A CB -0.756 18.238 19.000 -0.010 0.000 0.827 25 A HN 0.322 nan 8.150 nan 0.000 0.443 26 L N -1.738 119.472 121.223 -0.020 0.000 2.042 26 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 26 L C 1.952 178.810 176.870 -0.020 0.000 1.076 26 L CA 1.296 56.123 54.840 -0.023 0.000 0.749 26 L CB -0.461 41.579 42.059 -0.032 0.000 0.893 26 L HN 0.676 nan 8.230 nan 0.000 0.432 27 G N -1.011 107.776 108.800 -0.020 0.000 2.164 27 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.154 27 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.154 27 G C 0.075 174.963 174.900 -0.020 0.000 1.014 27 G CA -0.623 44.466 45.100 -0.017 0.000 0.683 27 G HN 0.107 nan 8.290 nan 0.000 0.500 28 L N 1.676 122.884 121.223 -0.026 0.000 2.401 28 L HA 0.357 4.697 4.340 -0.000 0.000 0.283 28 L C 1.957 178.812 176.870 -0.025 0.000 1.151 28 L CA -0.554 54.269 54.840 -0.029 0.000 0.942 28 L CB 0.342 42.376 42.059 -0.041 0.000 1.283 28 L HN 0.174 nan 8.230 nan 0.000 0.442 29 R N 2.051 122.540 120.500 -0.019 0.000 2.048 29 R HA 0.108 4.448 4.340 -0.000 0.000 0.224 29 R C 0.803 177.095 176.300 -0.014 0.000 1.163 29 R CA 0.653 56.744 56.100 -0.014 0.000 0.956 29 R CB 0.187 30.481 30.300 -0.010 0.000 0.849 29 R HN 0.560 nan 8.270 nan 0.000 0.435 30 R N 0.597 121.089 120.500 -0.014 0.000 2.574 30 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 30 R C 0.061 176.351 176.300 -0.017 0.000 1.157 30 R CA -0.596 55.496 56.100 -0.012 0.000 1.187 30 R CB 0.422 30.716 30.300 -0.010 0.000 1.179 30 R HN 0.046 nan 8.270 nan 0.000 0.600 31 L N 0.697 121.911 121.223 -0.015 0.000 2.344 31 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 31 L C 0.052 176.912 176.870 -0.016 0.000 1.035 31 L CA -0.076 54.752 54.840 -0.018 0.000 0.807 31 L CB 1.177 43.228 42.059 -0.013 0.000 1.237 31 L HN 0.602 nan 8.230 nan 0.000 0.442 32 Q N 0.387 120.175 119.800 -0.020 0.000 2.258 32 Q HA -0.286 4.054 4.340 -0.000 0.000 0.167 32 Q C 0.010 176.000 176.000 -0.017 0.000 0.586 32 Q CA 1.577 57.371 55.803 -0.016 0.000 1.398 32 Q CB -1.331 27.400 28.738 -0.011 0.000 1.415 32 Q HN 0.846 nan 8.270 nan 0.000 0.903 33 Q N 1.213 121.003 119.800 -0.018 0.000 2.311 33 Q HA 0.142 4.482 4.340 -0.000 0.000 0.272 33 Q C -0.632 175.355 176.000 -0.020 0.000 1.012 33 Q CA 0.614 56.406 55.803 -0.017 0.000 0.891 33 Q CB 0.515 29.242 28.738 -0.018 0.000 1.201 33 Q HN 0.116 nan 8.270 nan 0.000 0.391 34 E N 4.073 124.263 120.200 -0.017 0.000 2.158 34 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 34 E C -0.942 175.647 176.600 -0.017 0.000 0.911 34 E CA -0.591 55.798 56.400 -0.018 0.000 0.767 34 E CB 1.900 31.591 29.700 -0.016 0.000 1.120 34 E HN 0.418 nan 8.360 nan 0.000 0.405 35 R N 2.459 122.947 120.500 -0.019 0.000 2.532 35 R HA 0.278 4.618 4.340 -0.000 0.000 0.297 35 R C -0.955 175.335 176.300 -0.017 0.000 0.984 35 R CA -0.644 55.445 56.100 -0.017 0.000 0.884 35 R CB 1.375 31.664 30.300 -0.019 0.000 1.182 35 R HN 0.395 nan 8.270 nan 0.000 0.442 36 V N 4.285 124.191 119.914 -0.014 0.000 2.408 36 V HA 0.420 4.540 4.120 -0.000 0.000 0.267 36 V C 0.057 176.143 176.094 -0.012 0.000 1.047 36 V CA -0.487 61.805 62.300 -0.013 0.000 0.937 36 V CB 0.482 32.299 31.823 -0.010 0.000 0.999 36 V HN 0.582 nan 8.190 nan 0.000 0.472 37 L N 2.116 123.331 121.223 -0.013 0.000 2.421 37 L HA 0.708 5.048 4.340 -0.000 0.000 0.267 37 L C 0.831 177.695 176.870 -0.011 0.000 1.036 37 L CA -0.884 53.948 54.840 -0.012 0.000 0.829 37 L CB 1.222 43.272 42.059 -0.015 0.000 1.437 37 L HN 0.590 nan 8.230 nan 0.000 0.488 38 E N 0.337 120.532 120.200 -0.009 0.000 4.505 38 E HA -0.050 4.300 4.350 -0.000 0.000 0.553 38 E C -0.474 176.121 176.600 -0.008 0.000 1.022 38 E CA 0.718 57.113 56.400 -0.008 0.000 3.619 38 E CB 0.234 29.930 29.700 -0.007 0.000 2.034 38 E HN 0.626 nan 8.360 nan 0.000 0.479 39 D N -1.226 119.170 120.400 -0.007 0.000 2.640 39 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 39 D C -0.970 175.326 176.300 -0.006 0.000 1.558 39 D CA 0.450 54.446 54.000 -0.007 0.000 0.820 39 D CB -0.167 40.629 40.800 -0.007 0.000 1.243 39 D HN 0.367 nan 8.370 nan 0.000 0.456 40 T N -2.096 112.455 114.554 -0.006 0.000 2.795 40 T HA 0.170 4.520 4.350 -0.000 0.000 0.314 40 T C -1.446 173.251 174.700 -0.005 0.000 1.069 40 T CA -0.814 61.283 62.100 -0.005 0.000 1.071 40 T CB 1.188 70.054 68.868 -0.004 0.000 0.988 40 T HN -0.240 nan 8.240 nan 0.000 0.543 41 P HA -0.039 nan 4.420 nan 0.000 0.216 41 P C 1.642 178.940 177.300 -0.003 0.000 1.150 41 P CA 1.544 64.642 63.100 -0.003 0.000 0.837 41 P CB -0.308 31.391 31.700 -0.001 0.000 0.786 42 A N -0.430 122.388 122.820 -0.004 0.000 1.877 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 42 A C 2.179 179.759 177.584 -0.006 0.000 1.186 42 A CA 1.399 53.434 52.037 -0.004 0.000 0.620 42 A CB -1.494 17.504 19.000 -0.004 0.000 0.822 42 A HN 0.030 nan 8.150 nan 0.000 0.443 43 I N -0.321 120.244 120.570 -0.008 0.000 2.179 43 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 43 I C 2.570 178.679 176.117 -0.013 0.000 1.088 43 I CA 1.516 62.810 61.300 -0.011 0.000 1.357 43 I CB -1.122 36.871 38.000 -0.011 0.000 1.051 43 I HN 0.370 nan 8.210 nan 0.000 0.409 44 R N 0.437 120.931 120.500 -0.010 0.000 2.152 44 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 44 R C 2.342 178.636 176.300 -0.010 0.000 1.117 44 R CA 1.110 57.204 56.100 -0.011 0.000 0.981 44 R CB -0.573 29.722 30.300 -0.007 0.000 0.870 44 R HN 0.468 nan 8.270 nan 0.000 0.451 45 G N 1.429 110.225 108.800 -0.007 0.000 2.511 45 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 45 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 45 G C 1.037 175.932 174.900 -0.007 0.000 1.218 45 G CA 1.220 46.318 45.100 -0.004 0.000 0.788 45 G HN 0.295 nan 8.290 nan 0.000 0.560 46 N N 0.210 118.903 118.700 -0.012 0.000 2.084 46 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 46 N C 2.210 177.699 175.510 -0.035 0.000 1.030 46 N CA 1.295 54.333 53.050 -0.019 0.000 0.849 46 N CB -0.580 37.894 38.487 -0.021 0.000 1.012 46 N HN 0.162 nan 8.380 nan 0.000 0.423 47 V N 1.641 121.533 119.914 -0.037 0.000 2.370 47 V HA -0.236 3.884 4.120 -0.000 0.000 0.252 47 V C 2.039 178.101 176.094 -0.053 0.000 1.068 47 V CA 1.620 63.889 62.300 -0.051 0.000 1.061 47 V CB -0.511 31.288 31.823 -0.039 0.000 0.656 47 V HN 0.336 nan 8.190 nan 0.000 0.455 48 E N 0.016 120.198 120.200 -0.029 0.000 2.110 48 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 48 E C 2.186 178.781 176.600 -0.008 0.000 0.988 48 E CA 1.145 57.537 56.400 -0.014 0.000 0.804 48 E CB -0.243 29.458 29.700 0.002 0.000 0.745 48 E HN 0.599 nan 8.360 nan 0.000 0.458 49 K N 1.007 121.399 120.400 -0.013 0.000 2.062 49 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 49 K C 1.776 178.339 176.600 -0.062 0.000 1.051 49 K CA 1.236 57.530 56.287 0.013 0.000 0.941 49 K CB 0.251 32.764 32.500 0.021 0.000 0.719 49 K HN 0.104 nan 8.250 nan 0.000 0.440 50 V N -1.832 117.970 119.914 -0.188 0.000 3.499 50 V HA 0.281 4.401 4.120 -0.000 0.000 0.308 50 V C 1.577 177.343 176.094 -0.547 0.000 1.319 50 V CA 0.611 62.647 62.300 -0.440 0.000 1.194 50 V CB -0.323 31.334 31.823 -0.276 0.000 1.072 50 V HN 0.201 nan 8.190 nan 0.000 0.426 51 A N 1.953 124.575 122.820 -0.330 0.000 2.009 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 51 A C 1.897 179.371 177.584 -0.184 0.000 1.175 51 A CA 2.544 54.476 52.037 -0.176 0.000 0.651 51 A CB -0.980 18.002 19.000 -0.030 0.000 0.815 51 A HN 1.059 nan 8.150 nan 0.000 0.459 52 H N -2.452 116.592 119.070 -0.043 0.000 2.533 52 H HA 0.520 5.076 4.556 -0.000 0.000 0.271 52 H C 0.905 176.175 175.328 -0.096 0.000 1.000 52 H CA 0.572 56.596 56.048 -0.039 0.000 1.149 52 H CB -0.276 29.492 29.762 0.010 0.000 1.375 52 H HN 0.394 nan 8.280 nan 0.000 0.582 53 L N 0.191 121.199 121.223 -0.359 0.000 2.920 53 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 53 L C -0.306 176.459 176.870 -0.176 0.000 1.150 53 L CA -0.366 54.312 54.840 -0.270 0.000 0.959 53 L CB 1.118 42.933 42.059 -0.405 0.000 1.321 53 L HN 0.250 nan 8.230 nan 0.000 0.555 54 V N -3.075 116.744 119.914 -0.159 0.000 3.078 54 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 54 V C -0.798 175.254 176.094 -0.070 0.000 1.138 54 V CA -0.916 61.321 62.300 -0.104 0.000 1.007 54 V CB 2.209 33.967 31.823 -0.107 0.000 1.045 54 V HN 0.071 nan 8.190 nan 0.000 0.432 55 R N 1.063 121.533 120.500 -0.049 0.000 2.494 55 R HA 0.831 5.171 4.340 -0.000 0.000 0.305 55 R C -1.516 174.765 176.300 -0.031 0.000 0.959 55 R CA -0.642 55.438 56.100 -0.033 0.000 0.864 55 R CB 2.271 32.557 30.300 -0.023 0.000 1.159 55 R HN 0.684 nan 8.270 nan 0.000 0.446 56 V N 2.015 121.913 119.914 -0.026 0.000 2.555 56 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 56 V C -0.209 175.875 176.094 -0.016 0.000 1.038 56 V CA -0.755 61.531 62.300 -0.023 0.000 0.887 56 V CB 1.843 33.650 31.823 -0.025 0.000 0.991 56 V HN 0.758 nan 8.190 nan 0.000 0.434 57 E N 2.489 122.680 120.200 -0.015 0.000 2.293 57 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 57 E C -1.471 175.122 176.600 -0.011 0.000 0.879 57 E CA -0.695 55.699 56.400 -0.011 0.000 0.756 57 E CB 2.484 32.178 29.700 -0.010 0.000 1.208 57 E HN 0.536 nan 8.360 nan 0.000 0.428 58 V N 2.543 122.452 119.914 -0.009 0.000 2.498 58 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 58 V C 0.149 176.239 176.094 -0.007 0.000 1.048 58 V CA -0.369 61.927 62.300 -0.008 0.000 0.967 58 V CB 0.706 32.526 31.823 -0.006 0.000 0.988 58 V HN 0.465 nan 8.190 nan 0.000 0.473 59 V N 2.068 121.978 119.914 -0.007 0.000 3.181 59 V HA 1.081 5.201 4.120 -0.000 0.000 0.307 59 V C -0.006 176.085 176.094 -0.006 0.000 1.310 59 V CA 0.118 62.414 62.300 -0.006 0.000 1.067 59 V CB 1.763 33.582 31.823 -0.007 0.000 1.081 59 V HN 1.289 nan 8.190 nan 0.000 0.453 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