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 3d5b_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 -0.003 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 -0.003 0.000 1.302 2 P HA 0.112 nan 4.420 nan 0.000 0.270 2 P C 0.192 177.490 177.300 -0.005 0.000 1.221 2 P CA 0.207 63.305 63.100 -0.004 0.000 0.788 2 P CB 0.653 32.351 31.700 -0.003 0.000 0.904 3 R N 0.243 120.740 120.500 -0.005 0.000 2.873 3 R HA 0.176 4.516 4.340 -0.000 0.000 0.267 3 R C 0.018 176.314 176.300 -0.007 0.000 1.009 3 R CA 0.202 56.298 56.100 -0.006 0.000 1.152 3 R CB -0.144 30.152 30.300 -0.006 0.000 1.047 3 R HN 0.472 nan 8.270 nan 0.000 0.470 4 L N 2.293 123.511 121.223 -0.009 0.000 2.529 4 L HA 0.254 4.594 4.340 -0.000 0.000 0.260 4 L C -0.389 176.473 176.870 -0.012 0.000 0.997 4 L CA -0.441 54.393 54.840 -0.010 0.000 0.885 4 L CB 1.543 43.595 42.059 -0.011 0.000 1.185 4 L HN 0.508 nan 8.230 nan 0.000 0.442 5 K N 2.891 123.283 120.400 -0.012 0.000 2.322 5 K HA 0.540 4.860 4.320 -0.000 0.000 0.283 5 K C -1.092 175.498 176.600 -0.017 0.000 1.042 5 K CA -0.261 56.018 56.287 -0.014 0.000 0.958 5 K CB 1.047 33.540 32.500 -0.012 0.000 0.984 5 K HN 0.311 nan 8.250 nan 0.000 0.473 6 V N 4.249 124.150 119.914 -0.021 0.000 2.569 6 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 6 V C -0.842 175.234 176.094 -0.029 0.000 1.044 6 V CA -0.961 61.323 62.300 -0.027 0.000 0.874 6 V CB 1.504 33.308 31.823 -0.033 0.000 1.002 6 V HN 0.768 nan 8.190 nan 0.000 0.424 7 K N 4.503 124.885 120.400 -0.030 0.000 2.339 7 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 7 K C -0.723 175.853 176.600 -0.040 0.000 0.986 7 K CA -0.731 55.538 56.287 -0.030 0.000 0.866 7 K CB 1.506 33.992 32.500 -0.023 0.000 1.103 7 K HN 0.662 nan 8.250 nan 0.000 0.441 8 L N 7.148 128.345 121.223 -0.044 0.000 2.477 8 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 8 L C 0.383 177.225 176.870 -0.048 0.000 1.157 8 L CA 0.582 55.388 54.840 -0.056 0.000 0.889 8 L CB 0.904 42.929 42.059 -0.055 0.000 1.158 8 L HN 0.771 nan 8.230 nan 0.000 0.473 9 V N 1.804 121.685 119.914 -0.055 0.000 3.480 9 V HA 0.367 4.487 4.120 -0.000 0.000 0.263 9 V C 0.688 176.755 176.094 -0.044 0.000 1.442 9 V CA -0.196 62.080 62.300 -0.040 0.000 1.053 9 V CB 0.302 32.108 31.823 -0.029 0.000 0.846 9 V HN 0.654 nan 8.190 nan 0.000 0.440 10 K N 2.513 122.869 120.400 -0.073 0.000 2.449 10 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 10 K C -0.124 176.391 176.600 -0.141 0.000 0.989 10 K CA 0.087 56.321 56.287 -0.088 0.000 0.916 10 K CB 1.698 34.144 32.500 -0.091 0.000 1.136 10 K HN 0.401 nan 8.250 nan 0.000 0.439 11 S N 4.533 120.179 115.700 -0.090 0.000 2.593 11 S HA 0.029 4.498 4.470 -0.000 0.000 0.300 11 S C -1.111 173.392 174.600 -0.162 0.000 1.267 11 S CA -0.668 57.483 58.200 -0.082 0.000 1.065 11 S CB 0.533 63.724 63.200 -0.014 0.000 0.807 11 S HN 0.473 nan 8.310 nan 0.000 0.499 12 P HA 0.100 nan 4.420 nan 0.000 0.240 12 P C 0.157 177.509 177.300 0.085 0.000 1.190 12 P CA -0.027 62.984 63.100 -0.148 0.000 0.781 12 P CB -0.047 31.604 31.700 -0.082 0.000 0.931 13 I N 1.436 122.060 120.570 0.090 0.000 2.769 13 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 13 I C 1.766 178.014 176.117 0.217 0.000 1.173 13 I CA 1.515 62.890 61.300 0.126 0.000 1.389 13 I CB -1.249 36.796 38.000 0.075 0.000 1.404 13 I HN 0.263 nan 8.210 nan 0.000 0.544 14 G N 5.382 114.293 108.800 0.185 0.000 2.201 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.212 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.212 14 G C -0.056 174.887 174.900 0.073 0.000 0.994 14 G CA -0.548 44.621 45.100 0.116 0.000 0.644 14 G HN 0.449 nan 8.290 nan 0.000 0.508 15 Y N 1.032 121.348 120.300 0.027 0.000 2.403 15 Y HA 0.585 5.135 4.550 -0.000 0.000 0.323 15 Y C -1.683 174.235 175.900 0.031 0.000 1.226 15 Y CA -2.418 55.705 58.100 0.038 0.000 1.235 15 Y CB 0.599 39.099 38.460 0.066 0.000 1.248 15 Y HN -0.070 nan 8.280 nan 0.000 0.489 16 P HA -0.102 nan 4.420 nan 0.000 0.266 16 P C 0.814 178.170 177.300 0.094 0.000 1.186 16 P CA 0.040 63.196 63.100 0.093 0.000 0.767 16 P CB 0.799 32.551 31.700 0.087 0.000 0.820 17 K N 3.352 123.788 120.400 0.059 0.000 2.032 17 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 17 K C 1.341 177.968 176.600 0.044 0.000 1.048 17 K CA 2.407 58.722 56.287 0.047 0.000 0.927 17 K CB -0.837 31.682 32.500 0.032 0.000 0.712 17 K HN 0.611 nan 8.250 nan 0.000 0.441 18 D N 0.458 120.884 120.400 0.043 0.000 2.149 18 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 18 D C 1.760 178.083 176.300 0.039 0.000 1.001 18 D CA 1.580 55.602 54.000 0.037 0.000 0.849 18 D CB -0.645 40.177 40.800 0.037 0.000 0.939 18 D HN 0.425 nan 8.370 nan 0.000 0.449 19 Q N 0.441 120.277 119.800 0.060 0.000 2.079 19 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 19 Q C 2.369 178.381 176.000 0.020 0.000 0.974 19 Q CA 1.195 57.029 55.803 0.052 0.000 0.840 19 Q CB -0.095 28.709 28.738 0.110 0.000 0.898 19 Q HN 0.374 nan 8.270 nan 0.000 0.430 20 K N 0.748 121.169 120.400 0.035 0.000 2.044 20 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 20 K C 2.134 178.737 176.600 0.004 0.000 1.049 20 K CA 1.425 57.721 56.287 0.016 0.000 0.927 20 K CB -0.301 32.217 32.500 0.029 0.000 0.713 20 K HN 0.159 nan 8.250 nan 0.000 0.443 21 A N 1.359 124.185 122.820 0.010 0.000 1.972 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 21 A C 2.338 179.920 177.584 -0.003 0.000 1.169 21 A CA 1.788 53.828 52.037 0.005 0.000 0.635 21 A CB -0.655 18.350 19.000 0.009 0.000 0.810 21 A HN 0.366 nan 8.150 nan 0.000 0.446 22 A N -0.534 122.283 122.820 -0.005 0.000 1.902 22 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 22 A C 1.703 179.272 177.584 -0.026 0.000 1.181 22 A CA 1.532 53.560 52.037 -0.015 0.000 0.623 22 A CB -0.475 18.512 19.000 -0.020 0.000 0.818 22 A HN 0.409 nan 8.150 nan 0.000 0.443 23 L N -0.500 120.703 121.223 -0.032 0.000 2.675 23 L HA 0.056 4.396 4.340 -0.000 0.000 0.238 23 L C 1.998 178.853 176.870 -0.025 0.000 1.155 23 L CA 1.517 56.334 54.840 -0.038 0.000 0.881 23 L CB -0.467 41.562 42.059 -0.049 0.000 1.008 23 L HN 0.518 nan 8.230 nan 0.000 0.443 24 K N -0.663 119.726 120.400 -0.017 0.000 2.240 24 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 24 K C 2.143 178.736 176.600 -0.011 0.000 1.053 24 K CA 0.766 57.046 56.287 -0.012 0.000 0.973 24 K CB 0.090 32.585 32.500 -0.007 0.000 0.924 24 K HN 0.123 nan 8.250 nan 0.000 0.477 25 A N 1.402 124.216 122.820 -0.011 0.000 1.972 25 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 25 A C 1.921 179.497 177.584 -0.013 0.000 1.169 25 A CA 1.167 53.198 52.037 -0.010 0.000 0.635 25 A CB -0.471 18.525 19.000 -0.008 0.000 0.810 25 A HN 0.322 nan 8.150 nan 0.000 0.446 26 L N -1.456 119.756 121.223 -0.018 0.000 2.375 26 L HA 0.222 4.562 4.340 -0.000 0.000 0.215 26 L C 1.341 178.199 176.870 -0.020 0.000 1.108 26 L CA 0.397 55.225 54.840 -0.021 0.000 0.830 26 L CB -0.535 41.507 42.059 -0.029 0.000 0.959 26 L HN 0.535 nan 8.230 nan 0.000 0.457 27 G N 1.889 110.678 108.800 -0.019 0.000 2.502 27 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 27 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 27 G C -0.816 174.071 174.900 -0.021 0.000 1.021 27 G CA -0.373 44.717 45.100 -0.017 0.000 1.333 27 G HN 0.102 nan 8.290 nan 0.000 0.508 28 L N 2.044 123.252 121.223 -0.025 0.000 2.377 28 L HA 0.537 4.877 4.340 -0.000 0.000 0.270 28 L C 1.509 178.364 176.870 -0.025 0.000 0.991 28 L CA -0.917 53.906 54.840 -0.028 0.000 0.851 28 L CB 1.254 43.290 42.059 -0.038 0.000 1.218 28 L HN 0.341 nan 8.230 nan 0.000 0.420 29 R N 2.181 122.669 120.500 -0.020 0.000 2.082 29 R HA 0.156 4.496 4.340 -0.000 0.000 0.218 29 R C 0.804 177.094 176.300 -0.018 0.000 1.171 29 R CA 0.923 57.014 56.100 -0.016 0.000 0.914 29 R CB -0.178 30.115 30.300 -0.012 0.000 0.806 29 R HN 0.585 nan 8.270 nan 0.000 0.453 30 R N 0.415 120.905 120.500 -0.017 0.000 2.603 30 R HA 0.394 4.734 4.340 -0.000 0.000 0.225 30 R C 0.345 176.632 176.300 -0.021 0.000 1.300 30 R CA -0.868 55.222 56.100 -0.016 0.000 1.075 30 R CB -0.097 30.196 30.300 -0.012 0.000 1.663 30 R HN 0.000 nan 8.270 nan 0.000 0.546 31 L N 0.756 121.967 121.223 -0.019 0.000 2.456 31 L HA 0.029 4.369 4.340 -0.000 0.000 0.257 31 L C 0.062 176.920 176.870 -0.020 0.000 1.162 31 L CA 0.505 55.332 54.840 -0.022 0.000 0.808 31 L CB 0.368 42.417 42.059 -0.017 0.000 1.136 31 L HN 0.663 nan 8.230 nan 0.000 0.466 32 Q N 0.758 120.545 119.800 -0.022 0.000 2.437 32 Q HA -0.290 4.050 4.340 -0.000 0.000 0.274 32 Q C -0.398 175.591 176.000 -0.018 0.000 1.165 32 Q CA 1.002 56.794 55.803 -0.018 0.000 0.925 32 Q CB -1.837 26.893 28.738 -0.013 0.000 1.327 32 Q HN 0.771 nan 8.270 nan 0.000 0.505 33 Q N 0.787 120.574 119.800 -0.021 0.000 2.257 33 Q HA 0.181 4.521 4.340 -0.000 0.000 0.255 33 Q C -0.127 175.860 176.000 -0.020 0.000 0.920 33 Q CA -0.322 55.469 55.803 -0.019 0.000 0.927 33 Q CB 0.907 29.633 28.738 -0.020 0.000 1.229 33 Q HN 0.059 nan 8.270 nan 0.000 0.433 34 E N 2.562 122.752 120.200 -0.017 0.000 2.374 34 E HA 0.276 4.626 4.350 -0.000 0.000 0.260 34 E C -0.516 176.074 176.600 -0.017 0.000 1.101 34 E CA -0.196 56.195 56.400 -0.016 0.000 0.907 34 E CB 1.024 30.717 29.700 -0.013 0.000 1.014 34 E HN 0.408 nan 8.360 nan 0.000 0.427 35 R N 0.407 120.897 120.500 -0.017 0.000 3.072 35 R HA 0.164 4.504 4.340 -0.000 0.000 0.293 35 R C -2.097 174.194 176.300 -0.016 0.000 1.210 35 R CA -0.121 55.969 56.100 -0.017 0.000 1.121 35 R CB 0.206 30.493 30.300 -0.021 0.000 1.286 35 R HN 0.237 nan 8.270 nan 0.000 0.393 36 V N 6.345 126.251 119.914 -0.013 0.000 2.192 36 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 36 V C 0.611 176.699 176.094 -0.011 0.000 1.155 36 V CA -0.517 61.776 62.300 -0.012 0.000 1.005 36 V CB 0.285 32.102 31.823 -0.010 0.000 1.201 36 V HN 0.593 nan 8.190 nan 0.000 0.468 37 L N 1.241 122.456 121.223 -0.012 0.000 2.479 37 L HA 0.459 4.799 4.340 -0.000 0.000 0.249 37 L C 0.870 177.735 176.870 -0.009 0.000 1.178 37 L CA -0.586 54.248 54.840 -0.011 0.000 0.811 37 L CB 0.899 42.951 42.059 -0.012 0.000 1.187 37 L HN 0.400 nan 8.230 nan 0.000 0.480 38 E N -0.215 119.980 120.200 -0.008 0.000 2.405 38 E HA 0.026 4.376 4.350 -0.000 0.000 0.253 38 E C -0.662 175.934 176.600 -0.007 0.000 1.257 38 E CA -0.035 56.361 56.400 -0.007 0.000 0.960 38 E CB 0.315 30.012 29.700 -0.006 0.000 1.077 38 E HN 0.332 nan 8.360 nan 0.000 0.512 39 D N 0.289 120.686 120.400 -0.006 0.000 3.088 39 D HA 0.099 4.739 4.640 -0.000 0.000 0.310 39 D C -1.043 175.254 176.300 -0.004 0.000 1.351 39 D CA -0.290 53.707 54.000 -0.005 0.000 0.921 39 D CB -0.444 40.354 40.800 -0.005 0.000 1.045 39 D HN 0.357 nan 8.370 nan 0.000 0.504 40 T N -1.623 112.929 114.554 -0.004 0.000 2.889 40 T HA 0.318 4.668 4.350 -0.000 0.000 0.291 40 T C -1.591 173.107 174.700 -0.003 0.000 0.995 40 T CA -1.589 60.509 62.100 -0.003 0.000 1.092 40 T CB 1.771 70.637 68.868 -0.003 0.000 0.954 40 T HN -0.162 nan 8.240 nan 0.000 0.506 41 P HA -0.147 nan 4.420 nan 0.000 0.217 41 P C 1.492 178.791 177.300 -0.001 0.000 1.148 41 P CA 1.549 64.648 63.100 -0.001 0.000 0.834 41 P CB -0.150 31.549 31.700 -0.000 0.000 0.783 42 A N -0.302 122.517 122.820 -0.002 0.000 1.826 42 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 42 A C 2.088 179.670 177.584 -0.004 0.000 1.212 42 A CA 1.395 53.431 52.037 -0.002 0.000 0.605 42 A CB -1.536 17.463 19.000 -0.002 0.000 0.861 42 A HN -0.015 nan 8.150 nan 0.000 0.447 43 I N 0.347 120.914 120.570 -0.005 0.000 2.236 43 I HA -0.279 3.891 4.170 -0.000 0.000 0.249 43 I C 2.534 178.645 176.117 -0.009 0.000 1.102 43 I CA 1.607 62.902 61.300 -0.008 0.000 1.365 43 I CB -1.473 36.522 38.000 -0.009 0.000 1.051 43 I HN 0.373 nan 8.210 nan 0.000 0.420 44 R N 0.481 120.977 120.500 -0.007 0.000 2.097 44 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 44 R C 2.467 178.762 176.300 -0.007 0.000 1.135 44 R CA 1.686 57.782 56.100 -0.007 0.000 0.934 44 R CB -1.139 29.159 30.300 -0.004 0.000 0.846 44 R HN 0.464 nan 8.270 nan 0.000 0.431 45 G N 0.961 109.759 108.800 -0.003 0.000 2.649 45 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.220 45 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.220 45 G C 1.087 175.985 174.900 -0.004 0.000 1.189 45 G CA 1.703 46.803 45.100 -0.000 0.000 0.777 45 G HN 0.424 nan 8.290 nan 0.000 0.602 46 N N -0.263 118.432 118.700 -0.008 0.000 2.018 46 N HA -0.145 4.595 4.740 -0.000 0.000 0.196 46 N C 2.308 177.800 175.510 -0.029 0.000 1.043 46 N CA 1.658 54.699 53.050 -0.015 0.000 0.856 46 N CB -0.255 38.222 38.487 -0.017 0.000 1.042 46 N HN 0.182 nan 8.380 nan 0.000 0.423 47 V N 1.313 121.208 119.914 -0.031 0.000 2.370 47 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 47 V C 2.217 178.283 176.094 -0.046 0.000 1.068 47 V CA 1.905 64.179 62.300 -0.043 0.000 1.061 47 V CB -0.700 31.104 31.823 -0.032 0.000 0.656 47 V HN 0.434 nan 8.190 nan 0.000 0.455 48 E N 0.332 120.518 120.200 -0.024 0.000 2.028 48 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 48 E C 1.966 178.566 176.600 -0.001 0.000 0.988 48 E CA 1.073 57.468 56.400 -0.008 0.000 0.799 48 E CB -0.053 29.650 29.700 0.006 0.000 0.755 48 E HN 0.382 nan 8.360 nan 0.000 0.447 49 K N 0.511 120.913 120.400 0.003 0.000 2.585 49 K HA -0.050 4.270 4.320 -0.000 0.000 0.194 49 K C 1.376 177.965 176.600 -0.018 0.000 1.037 49 K CA 0.837 57.145 56.287 0.035 0.000 0.964 49 K CB 0.434 32.956 32.500 0.037 0.000 0.787 49 K HN 0.333 nan 8.250 nan 0.000 0.488 50 V N -4.930 114.891 119.914 -0.154 0.000 3.261 50 V HA 0.400 4.520 4.120 -0.000 0.000 0.330 50 V C 1.516 177.338 176.094 -0.454 0.000 1.461 50 V CA 0.279 62.333 62.300 -0.412 0.000 1.127 50 V CB 0.245 31.917 31.823 -0.252 0.000 1.044 50 V HN -0.031 nan 8.190 nan 0.000 0.499 51 A N 1.816 124.489 122.820 -0.245 0.000 1.948 51 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 51 A C 1.856 179.365 177.584 -0.126 0.000 1.177 51 A CA 2.494 54.456 52.037 -0.125 0.000 0.636 51 A CB -1.027 17.964 19.000 -0.015 0.000 0.815 51 A HN 1.102 nan 8.150 nan 0.000 0.449 52 H N -1.622 117.437 119.070 -0.019 0.000 2.563 52 H HA 0.330 4.886 4.556 -0.000 0.000 0.272 52 H C 1.052 176.344 175.328 -0.059 0.000 1.005 52 H CA 0.967 57.004 56.048 -0.019 0.000 1.171 52 H CB -0.361 29.410 29.762 0.015 0.000 1.351 52 H HN 0.436 nan 8.280 nan 0.000 0.602 53 L N 0.135 121.195 121.223 -0.272 0.000 2.840 53 L HA 0.264 4.604 4.340 -0.000 0.000 0.249 53 L C -0.234 176.549 176.870 -0.145 0.000 1.119 53 L CA -0.303 54.406 54.840 -0.220 0.000 0.930 53 L CB 1.039 42.899 42.059 -0.333 0.000 1.295 53 L HN 0.257 nan 8.230 nan 0.000 0.534 54 V N -2.746 117.089 119.914 -0.130 0.000 2.686 54 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 54 V C -0.570 175.489 176.094 -0.058 0.000 1.065 54 V CA -0.871 61.377 62.300 -0.087 0.000 0.894 54 V CB 2.246 34.015 31.823 -0.091 0.000 1.004 54 V HN 0.021 nan 8.190 nan 0.000 0.424 55 R N 2.908 123.384 120.500 -0.039 0.000 2.220 55 R HA 0.518 4.858 4.340 -0.000 0.000 0.340 55 R C -0.325 175.961 176.300 -0.023 0.000 1.076 55 R CA -0.344 55.741 56.100 -0.025 0.000 0.920 55 R CB 1.134 31.424 30.300 -0.017 0.000 1.062 55 R HN 0.784 nan 8.270 nan 0.000 0.469 56 V N 3.260 123.161 119.914 -0.021 0.000 2.963 56 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 56 V C 0.743 176.829 176.094 -0.013 0.000 1.077 56 V CA 0.068 62.357 62.300 -0.019 0.000 1.124 56 V CB 0.805 32.618 31.823 -0.017 0.000 0.987 56 V HN 0.527 nan 8.190 nan 0.000 0.487 57 E N 1.577 121.770 120.200 -0.012 0.000 2.263 57 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 57 E C -1.403 175.192 176.600 -0.008 0.000 0.884 57 E CA -0.613 55.781 56.400 -0.009 0.000 0.766 57 E CB 2.261 31.955 29.700 -0.010 0.000 1.196 57 E HN 0.381 nan 8.360 nan 0.000 0.416 58 V N 3.547 123.458 119.914 -0.006 0.000 2.372 58 V HA 0.216 4.336 4.120 -0.000 0.000 0.261 58 V C 0.396 176.487 176.094 -0.005 0.000 1.055 58 V CA -0.236 62.060 62.300 -0.005 0.000 0.930 58 V CB 0.603 32.423 31.823 -0.004 0.000 1.031 58 V HN 0.377 nan 8.190 nan 0.000 0.479 59 V N 0.000 119.911 119.914 -0.005 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 59 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000