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 3knm_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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 P HA 0.030 nan 4.420 nan 0.000 0.212 2 P C -0.396 176.903 177.300 -0.002 0.000 1.027 2 P CA 0.743 63.842 63.100 -0.002 0.000 0.913 2 P CB 0.340 32.039 31.700 -0.002 0.000 0.573 3 R N -1.805 118.693 120.500 -0.003 0.000 4.167 3 R HA 0.312 4.652 4.340 -0.000 0.000 0.253 3 R C -1.219 175.079 176.300 -0.004 0.000 1.057 3 R CA -0.269 55.829 56.100 -0.003 0.000 1.305 3 R CB -0.062 30.236 30.300 -0.003 0.000 1.245 3 R HN 0.100 nan 8.270 nan 0.000 0.550 4 L N 3.519 124.739 121.223 -0.005 0.000 2.350 4 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 4 L C 0.116 176.981 176.870 -0.008 0.000 1.099 4 L CA -0.456 54.380 54.840 -0.006 0.000 0.808 4 L CB 1.267 43.322 42.059 -0.006 0.000 1.149 4 L HN 0.451 nan 8.230 nan 0.000 0.442 5 K N 3.026 123.421 120.400 -0.009 0.000 2.483 5 K HA 0.505 4.825 4.320 -0.000 0.000 0.256 5 K C -1.075 175.517 176.600 -0.014 0.000 0.961 5 K CA -0.515 55.766 56.287 -0.011 0.000 0.873 5 K CB 1.571 34.066 32.500 -0.009 0.000 1.107 5 K HN 0.490 nan 8.250 nan 0.000 0.432 6 V N 0.563 120.466 119.914 -0.017 0.000 2.732 6 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 6 V C -0.744 175.334 176.094 -0.027 0.000 1.053 6 V CA -0.913 61.373 62.300 -0.023 0.000 0.957 6 V CB 1.640 33.446 31.823 -0.028 0.000 1.018 6 V HN 0.737 nan 8.190 nan 0.000 0.452 7 K N 3.157 123.538 120.400 -0.032 0.000 2.565 7 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 7 K C -1.402 175.170 176.600 -0.047 0.000 0.958 7 K CA -0.753 55.514 56.287 -0.034 0.000 0.806 7 K CB 2.188 34.672 32.500 -0.026 0.000 1.194 7 K HN 0.907 nan 8.250 nan 0.000 0.434 8 L N 6.983 128.174 121.223 -0.053 0.000 2.485 8 L HA 0.079 4.419 4.340 -0.000 0.000 0.279 8 L C 0.860 177.692 176.870 -0.063 0.000 1.124 8 L CA 0.039 54.836 54.840 -0.072 0.000 0.888 8 L CB 0.765 42.781 42.059 -0.071 0.000 1.217 8 L HN 0.708 nan 8.230 nan 0.000 0.464 9 V N 1.638 121.511 119.914 -0.069 0.000 3.263 9 V HA 0.220 4.340 4.120 -0.000 0.000 0.248 9 V C 0.726 176.787 176.094 -0.055 0.000 1.145 9 V CA 0.086 62.355 62.300 -0.051 0.000 1.107 9 V CB -0.115 31.685 31.823 -0.037 0.000 0.797 9 V HN 0.689 nan 8.190 nan 0.000 0.467 10 K N 1.253 121.599 120.400 -0.090 0.000 2.376 10 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 10 K C -0.122 176.402 176.600 -0.127 0.000 0.939 10 K CA -0.337 55.898 56.287 -0.086 0.000 0.809 10 K CB 1.942 34.397 32.500 -0.075 0.000 1.121 10 K HN 0.215 nan 8.250 nan 0.000 0.425 11 S N 4.033 119.699 115.700 -0.057 0.000 2.642 11 S HA 0.011 4.481 4.470 -0.000 0.000 0.308 11 S C -1.878 172.691 174.600 -0.052 0.000 1.255 11 S CA -0.729 57.452 58.200 -0.032 0.000 1.057 11 S CB 0.409 63.627 63.200 0.029 0.000 0.785 11 S HN 0.476 nan 8.310 nan 0.000 0.500 12 P HA 0.203 nan 4.420 nan 0.000 0.249 12 P C -0.300 177.122 177.300 0.203 0.000 1.229 12 P CA -0.113 62.971 63.100 -0.026 0.000 0.788 12 P CB 0.063 31.726 31.700 -0.062 0.000 1.072 13 I N 0.729 121.398 120.570 0.165 0.000 2.664 13 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 13 I C 1.714 177.938 176.117 0.178 0.000 1.154 13 I CA 1.094 62.478 61.300 0.139 0.000 1.402 13 I CB -1.119 36.932 38.000 0.085 0.000 1.395 13 I HN 0.231 nan 8.210 nan 0.000 0.545 14 G N 4.196 113.064 108.800 0.113 0.000 2.194 14 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 14 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 14 G C 0.145 175.011 174.900 -0.058 0.000 0.987 14 G CA -0.534 44.574 45.100 0.012 0.000 0.635 14 G HN 0.426 nan 8.290 nan 0.000 0.520 15 Y N 1.248 121.563 120.300 0.025 0.000 2.316 15 Y HA 0.530 5.080 4.550 0.000 0.000 0.324 15 Y C -1.626 174.293 175.900 0.031 0.000 1.267 15 Y CA -2.124 56.001 58.100 0.041 0.000 1.311 15 Y CB 0.469 38.959 38.460 0.050 0.000 1.267 15 Y HN -0.052 nan 8.280 nan 0.000 0.516 16 P HA -0.077 nan 4.420 nan 0.000 0.264 16 P C 0.363 177.718 177.300 0.092 0.000 1.179 16 P CA 0.051 63.212 63.100 0.101 0.000 0.763 16 P CB 0.731 32.490 31.700 0.099 0.000 0.806 17 K N 3.128 123.563 120.400 0.058 0.000 2.032 17 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 17 K C 1.488 178.114 176.600 0.043 0.000 1.054 17 K CA 2.334 58.648 56.287 0.044 0.000 0.941 17 K CB -1.249 31.269 32.500 0.030 0.000 0.720 17 K HN 0.671 nan 8.250 nan 0.000 0.449 18 D N 0.736 121.162 120.400 0.044 0.000 2.133 18 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 18 D C 1.746 178.070 176.300 0.040 0.000 0.997 18 D CA 1.262 55.285 54.000 0.038 0.000 0.840 18 D CB -0.431 40.393 40.800 0.039 0.000 0.947 18 D HN 0.389 nan 8.370 nan 0.000 0.452 19 Q N 0.847 120.685 119.800 0.063 0.000 2.096 19 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 19 Q C 2.328 178.334 176.000 0.010 0.000 0.982 19 Q CA 1.200 57.033 55.803 0.051 0.000 0.850 19 Q CB -0.095 28.708 28.738 0.108 0.000 0.901 19 Q HN 0.437 nan 8.270 nan 0.000 0.422 20 K N 0.891 121.308 120.400 0.028 0.000 1.985 20 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 20 K C 1.892 178.491 176.600 -0.001 0.000 1.047 20 K CA 1.177 57.469 56.287 0.008 0.000 0.932 20 K CB -0.273 32.242 32.500 0.025 0.000 0.716 20 K HN 0.081 nan 8.250 nan 0.000 0.439 21 A N 0.901 123.726 122.820 0.009 0.000 2.253 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.203 21 A C 1.758 179.342 177.584 0.000 0.000 1.272 21 A CA 1.251 53.291 52.037 0.005 0.000 0.847 21 A CB -0.656 18.350 19.000 0.010 0.000 0.772 21 A HN 0.392 nan 8.150 nan 0.000 0.494 22 A N -1.275 121.541 122.820 -0.006 0.000 2.013 22 A HA 0.370 4.690 4.320 -0.000 0.000 0.204 22 A C 1.550 179.121 177.584 -0.022 0.000 1.262 22 A CA 0.434 52.464 52.037 -0.011 0.000 0.800 22 A CB -0.115 18.879 19.000 -0.010 0.000 0.909 22 A HN 0.378 nan 8.150 nan 0.000 0.472 23 L N -0.041 121.162 121.223 -0.033 0.000 2.395 23 L HA 0.086 4.426 4.340 -0.000 0.000 0.218 23 L C 2.133 178.988 176.870 -0.026 0.000 1.130 23 L CA 1.396 56.213 54.840 -0.039 0.000 0.826 23 L CB -0.280 41.746 42.059 -0.056 0.000 0.941 23 L HN 0.312 nan 8.230 nan 0.000 0.451 24 K N 0.479 120.868 120.400 -0.018 0.000 2.057 24 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 24 K C 2.102 178.695 176.600 -0.011 0.000 1.050 24 K CA 1.465 57.745 56.287 -0.012 0.000 0.935 24 K CB -0.222 32.274 32.500 -0.006 0.000 0.715 24 K HN 0.196 nan 8.250 nan 0.000 0.439 25 A N 0.460 123.274 122.820 -0.010 0.000 1.854 25 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 25 A C 1.911 179.488 177.584 -0.011 0.000 1.192 25 A CA 1.137 53.169 52.037 -0.008 0.000 0.611 25 A CB -0.637 18.359 19.000 -0.006 0.000 0.832 25 A HN 0.299 nan 8.150 nan 0.000 0.442 26 L N 0.274 121.487 121.223 -0.016 0.000 2.749 26 L HA 0.055 4.395 4.340 -0.000 0.000 0.245 26 L C 1.565 178.423 176.870 -0.019 0.000 1.156 26 L CA 0.373 55.202 54.840 -0.019 0.000 0.890 26 L CB -0.793 41.251 42.059 -0.026 0.000 1.036 26 L HN 0.618 nan 8.230 nan 0.000 0.441 27 G N 0.653 109.443 108.800 -0.017 0.000 2.361 27 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.294 27 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.294 27 G C 0.232 175.121 174.900 -0.020 0.000 1.004 27 G CA 0.124 45.214 45.100 -0.016 0.000 0.870 27 G HN 0.335 nan 8.290 nan 0.000 0.510 28 L N -0.402 120.806 121.223 -0.026 0.000 2.255 28 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 28 L C 1.644 178.496 176.870 -0.029 0.000 1.046 28 L CA -0.953 53.869 54.840 -0.031 0.000 0.816 28 L CB 0.978 43.011 42.059 -0.043 0.000 1.197 28 L HN 0.115 nan 8.230 nan 0.000 0.427 29 R N 2.380 122.866 120.500 -0.024 0.000 2.102 29 R HA 0.189 4.529 4.340 -0.000 0.000 0.208 29 R C 0.278 176.565 176.300 -0.022 0.000 1.131 29 R CA 0.438 56.526 56.100 -0.020 0.000 1.054 29 R CB 0.335 30.626 30.300 -0.015 0.000 0.954 29 R HN 0.572 nan 8.270 nan 0.000 0.465 30 R N 0.388 120.876 120.500 -0.022 0.000 2.856 30 R HA 0.462 4.802 4.340 -0.000 0.000 0.258 30 R C -0.090 176.194 176.300 -0.026 0.000 1.066 30 R CA -0.787 55.301 56.100 -0.021 0.000 1.045 30 R CB 0.966 31.257 30.300 -0.015 0.000 1.178 30 R HN -0.118 nan 8.270 nan 0.000 0.499 31 L N 2.336 123.545 121.223 -0.025 0.000 2.452 31 L HA -0.008 4.332 4.340 -0.000 0.000 0.267 31 L C 0.299 177.155 176.870 -0.024 0.000 1.188 31 L CA 0.194 55.016 54.840 -0.029 0.000 0.821 31 L CB 0.438 42.482 42.059 -0.024 0.000 1.102 31 L HN 0.750 nan 8.230 nan 0.000 0.470 32 Q N -0.831 118.953 119.800 -0.026 0.000 2.324 32 Q HA -0.265 4.075 4.340 -0.000 0.000 0.200 32 Q C 0.198 176.186 176.000 -0.021 0.000 0.645 32 Q CA 1.171 56.961 55.803 -0.021 0.000 1.377 32 Q CB -1.399 27.330 28.738 -0.015 0.000 1.486 32 Q HN 0.801 nan 8.270 nan 0.000 0.796 33 Q N 1.229 121.015 119.800 -0.023 0.000 2.297 33 Q HA 0.198 4.538 4.340 -0.000 0.000 0.267 33 Q C -0.542 175.444 176.000 -0.023 0.000 1.006 33 Q CA 0.432 56.222 55.803 -0.022 0.000 0.896 33 Q CB 0.581 29.305 28.738 -0.023 0.000 1.186 33 Q HN 0.138 nan 8.270 nan 0.000 0.392 34 E N 3.836 124.025 120.200 -0.019 0.000 2.191 34 E HA 0.406 4.756 4.350 -0.000 0.000 0.274 34 E C -0.862 175.728 176.600 -0.017 0.000 0.948 34 E CA -0.683 55.706 56.400 -0.018 0.000 0.802 34 E CB 1.922 31.613 29.700 -0.015 0.000 1.137 34 E HN 0.404 nan 8.360 nan 0.000 0.397 35 R N 2.267 122.757 120.500 -0.018 0.000 2.518 35 R HA 0.215 4.555 4.340 -0.000 0.000 0.296 35 R C -1.048 175.244 176.300 -0.014 0.000 1.080 35 R CA -0.557 55.533 56.100 -0.015 0.000 0.922 35 R CB 1.162 31.452 30.300 -0.018 0.000 1.184 35 R HN 0.428 nan 8.270 nan 0.000 0.445 36 V N 3.568 123.476 119.914 -0.011 0.000 2.508 36 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 36 V C -0.284 175.804 176.094 -0.009 0.000 1.041 36 V CA -0.322 61.973 62.300 -0.009 0.000 1.016 36 V CB 0.685 32.504 31.823 -0.008 0.000 0.984 36 V HN 0.593 nan 8.190 nan 0.000 0.478 37 L N 2.248 123.466 121.223 -0.009 0.000 2.371 37 L HA 0.605 4.945 4.340 -0.000 0.000 0.262 37 L C -0.107 176.759 176.870 -0.006 0.000 1.006 37 L CA -0.983 53.853 54.840 -0.008 0.000 0.818 37 L CB 2.113 44.167 42.059 -0.009 0.000 1.354 37 L HN 0.627 nan 8.230 nan 0.000 0.415 38 E N 1.469 121.666 120.200 -0.005 0.000 2.415 38 E HA -0.075 4.275 4.350 -0.000 0.000 0.260 38 E C -0.589 176.009 176.600 -0.004 0.000 1.016 38 E CA 0.127 56.525 56.400 -0.004 0.000 0.924 38 E CB 0.328 30.026 29.700 -0.003 0.000 0.961 38 E HN 0.311 nan 8.360 nan 0.000 0.459 39 D N 3.678 124.076 120.400 -0.003 0.000 2.455 39 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 39 D C -0.505 175.794 176.300 -0.002 0.000 1.224 39 D CA 0.146 54.145 54.000 -0.003 0.000 0.999 39 D CB -0.189 40.610 40.800 -0.002 0.000 1.072 39 D HN 0.416 nan 8.370 nan 0.000 0.514 40 T N 0.821 115.374 114.554 -0.002 0.000 2.883 40 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 40 T C -2.028 172.672 174.700 0.000 0.000 1.041 40 T CA -1.626 60.474 62.100 -0.001 0.000 1.007 40 T CB 1.843 70.711 68.868 -0.001 0.000 1.220 40 T HN -0.108 nan 8.240 nan 0.000 0.552 41 P HA 0.212 nan 4.420 nan 0.000 0.218 41 P C 1.410 178.711 177.300 0.002 0.000 1.152 41 P CA 1.120 64.221 63.100 0.002 0.000 0.826 41 P CB -0.183 31.518 31.700 0.002 0.000 0.790 42 A N 0.089 122.910 122.820 0.001 0.000 1.841 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 42 A C 1.967 179.551 177.584 0.001 0.000 1.195 42 A CA 1.360 53.398 52.037 0.002 0.000 0.611 42 A CB -1.637 17.364 19.000 0.001 0.000 0.835 42 A HN 0.004 nan 8.150 nan 0.000 0.443 43 I N -0.139 120.431 120.570 -0.001 0.000 2.800 43 I HA -0.149 4.021 4.170 -0.000 0.000 0.266 43 I C 2.293 178.409 176.117 -0.003 0.000 1.249 43 I CA 1.496 62.794 61.300 -0.003 0.000 1.458 43 I CB -1.189 36.809 38.000 -0.004 0.000 1.093 43 I HN 0.426 nan 8.210 nan 0.000 0.466 44 R N 0.931 121.431 120.500 -0.000 0.000 2.074 44 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 44 R C 2.426 178.729 176.300 0.004 0.000 1.137 44 R CA 1.216 57.317 56.100 0.001 0.000 0.998 44 R CB -0.853 29.448 30.300 0.002 0.000 0.895 44 R HN 0.222 nan 8.270 nan 0.000 0.442 45 G N 0.163 108.966 108.800 0.005 0.000 2.507 45 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 45 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 45 G C 1.192 176.098 174.900 0.010 0.000 1.119 45 G CA 1.407 46.512 45.100 0.008 0.000 0.751 45 G HN 0.469 nan 8.290 nan 0.000 0.574 46 N N -0.875 117.828 118.700 0.005 0.000 2.173 46 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 46 N C 2.312 177.822 175.510 -0.001 0.000 1.025 46 N CA 0.790 53.842 53.050 0.003 0.000 0.852 46 N CB 0.011 38.497 38.487 -0.003 0.000 0.998 46 N HN 0.131 nan 8.380 nan 0.000 0.427 47 V N 1.989 121.900 119.914 -0.005 0.000 2.255 47 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 47 V C 2.001 178.097 176.094 0.003 0.000 1.051 47 V CA 1.593 63.887 62.300 -0.010 0.000 1.018 47 V CB -0.521 31.296 31.823 -0.010 0.000 0.641 47 V HN 0.352 nan 8.190 nan 0.000 0.445 48 E N 0.028 120.236 120.200 0.013 0.000 2.187 48 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 48 E C 2.126 178.756 176.600 0.049 0.000 1.004 48 E CA 1.645 58.061 56.400 0.027 0.000 0.813 48 E CB -0.338 29.376 29.700 0.023 0.000 0.736 48 E HN 0.630 nan 8.360 nan 0.000 0.468 49 K N 0.942 121.369 120.400 0.044 0.000 2.057 49 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 49 K C 1.920 178.587 176.600 0.112 0.000 1.050 49 K CA 1.405 57.736 56.287 0.073 0.000 0.935 49 K CB 0.182 32.712 32.500 0.049 0.000 0.715 49 K HN 0.140 nan 8.250 nan 0.000 0.439 50 V N -2.209 117.708 119.914 0.006 0.000 3.633 50 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 50 V C 1.674 177.654 176.094 -0.190 0.000 1.305 50 V CA 0.534 62.730 62.300 -0.172 0.000 1.153 50 V CB -0.400 31.306 31.823 -0.195 0.000 0.950 50 V HN 0.279 nan 8.190 nan 0.000 0.432 51 A N 2.568 125.417 122.820 0.049 0.000 1.913 51 A HA -0.406 3.914 4.320 -0.000 0.000 0.236 51 A C 2.053 179.675 177.584 0.064 0.000 1.760 51 A CA 3.290 55.379 52.037 0.086 0.000 0.740 51 A CB -1.644 17.449 19.000 0.155 0.000 0.847 51 A HN 1.040 nan 8.150 nan 0.000 0.508 52 H N -1.682 117.367 119.070 -0.036 0.000 2.423 52 H HA 0.188 4.744 4.556 -0.000 0.000 0.297 52 H C 1.610 176.883 175.328 -0.092 0.000 1.075 52 H CA 1.119 57.142 56.048 -0.041 0.000 1.342 52 H CB -0.380 29.380 29.762 -0.003 0.000 1.395 52 H HN 0.447 nan 8.280 nan 0.000 0.530 53 L N 0.923 121.849 121.223 -0.495 0.000 2.558 53 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 53 L C 0.051 176.785 176.870 -0.227 0.000 1.128 53 L CA -0.283 54.309 54.840 -0.412 0.000 0.868 53 L CB 0.488 42.192 42.059 -0.592 0.000 1.006 53 L HN 0.110 nan 8.230 nan 0.000 0.454 54 V N -0.944 118.869 119.914 -0.168 0.000 3.166 54 V HA 0.446 4.566 4.120 -0.000 0.000 0.317 54 V C -0.242 175.818 176.094 -0.056 0.000 1.136 54 V CA -0.861 61.379 62.300 -0.100 0.000 1.035 54 V CB 2.406 34.176 31.823 -0.089 0.000 1.110 54 V HN 0.078 nan 8.190 nan 0.000 0.450 55 R N 0.562 121.038 120.500 -0.041 0.000 2.500 55 R HA 0.653 4.993 4.340 -0.000 0.000 0.299 55 R C -1.735 174.552 176.300 -0.021 0.000 1.038 55 R CA -0.211 55.875 56.100 -0.024 0.000 0.903 55 R CB 1.813 32.101 30.300 -0.021 0.000 1.177 55 R HN 0.578 nan 8.270 nan 0.000 0.455 56 V N 2.408 122.313 119.914 -0.014 0.000 2.834 56 V HA 0.547 4.667 4.120 -0.000 0.000 0.313 56 V C 0.035 176.124 176.094 -0.008 0.000 1.060 56 V CA -0.669 61.624 62.300 -0.012 0.000 0.989 56 V CB 1.829 33.647 31.823 -0.009 0.000 1.041 56 V HN 0.752 nan 8.190 nan 0.000 0.459 57 E N 0.561 120.756 120.200 -0.008 0.000 2.412 57 E HA 0.616 4.966 4.350 -0.000 0.000 0.279 57 E C -1.899 174.698 176.600 -0.005 0.000 0.984 57 E CA -0.662 55.735 56.400 -0.006 0.000 0.788 57 E CB 2.672 32.368 29.700 -0.006 0.000 1.277 57 E HN 0.520 nan 8.360 nan 0.000 0.455 58 V N 1.390 121.302 119.914 -0.004 0.000 2.472 58 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 58 V C 0.250 176.343 176.094 -0.003 0.000 1.037 58 V CA -0.359 61.939 62.300 -0.003 0.000 0.908 58 V CB 0.918 32.740 31.823 -0.002 0.000 0.985 58 V HN 0.618 nan 8.190 nan 0.000 0.454 59 V N 1.811 121.723 119.914 -0.003 0.000 6.580 59 V HA 0.949 5.069 4.120 -0.000 0.000 0.143 59 V C 0.196 176.288 176.094 -0.003 0.000 1.322 59 V CA 0.457 62.755 62.300 -0.003 0.000 1.037 59 V CB 0.758 32.579 31.823 -0.004 0.000 2.163 59 V HN 1.207 nan 8.190 nan 0.000 0.348 60 E N 0.000 120.198 120.200 -0.003 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