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 3oi5_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 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.033 nan 4.420 nan 0.000 0.255 2 P C -0.975 176.324 177.300 -0.002 0.000 1.151 2 P CA 0.734 63.833 63.100 -0.002 0.000 0.767 2 P CB 0.222 31.921 31.700 -0.002 0.000 0.736 3 R N 2.395 122.894 120.500 -0.002 0.000 2.543 3 R HA 0.555 4.895 4.340 -0.000 0.000 0.268 3 R C 0.090 176.389 176.300 -0.002 0.000 1.067 3 R CA -0.979 55.120 56.100 -0.002 0.000 1.142 3 R CB 0.708 31.007 30.300 -0.002 0.000 1.110 3 R HN 0.397 nan 8.270 nan 0.000 0.549 4 L N 1.221 122.442 121.223 -0.003 0.000 2.322 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 4 L C -0.101 176.768 176.870 -0.003 0.000 1.036 4 L CA -0.595 54.244 54.840 -0.003 0.000 0.807 4 L CB 1.564 43.621 42.059 -0.003 0.000 1.226 4 L HN 0.497 nan 8.230 nan 0.000 0.433 5 K N 3.181 123.579 120.400 -0.003 0.000 2.464 5 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 5 K C -1.486 175.112 176.600 -0.004 0.000 1.000 5 K CA -0.506 55.779 56.287 -0.003 0.000 0.951 5 K CB 1.202 33.700 32.500 -0.003 0.000 1.183 5 K HN 0.362 nan 8.250 nan 0.000 0.445 6 V N 3.616 123.527 119.914 -0.005 0.000 2.427 6 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 6 V C -0.266 175.824 176.094 -0.007 0.000 1.034 6 V CA -0.816 61.480 62.300 -0.006 0.000 0.893 6 V CB 1.231 33.050 31.823 -0.006 0.000 0.982 6 V HN 0.664 nan 8.190 nan 0.000 0.452 7 K N 4.820 125.215 120.400 -0.008 0.000 2.425 7 K HA 0.435 4.755 4.320 -0.000 0.000 0.259 7 K C -0.741 175.851 176.600 -0.014 0.000 0.978 7 K CA -0.677 55.604 56.287 -0.009 0.000 0.883 7 K CB 1.300 33.796 32.500 -0.007 0.000 1.110 7 K HN 0.717 nan 8.250 nan 0.000 0.436 8 L N 7.250 128.463 121.223 -0.017 0.000 2.500 8 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 8 L C 0.518 177.372 176.870 -0.026 0.000 1.149 8 L CA 0.321 55.145 54.840 -0.026 0.000 0.897 8 L CB 0.875 42.919 42.059 -0.025 0.000 1.178 8 L HN 0.790 nan 8.230 nan 0.000 0.473 9 V N 2.310 122.204 119.914 -0.033 0.000 3.484 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.252 9 V C 0.490 176.567 176.094 -0.028 0.000 1.282 9 V CA -0.079 62.206 62.300 -0.025 0.000 1.104 9 V CB 0.129 31.941 31.823 -0.018 0.000 0.868 9 V HN 0.754 nan 8.190 nan 0.000 0.457 10 K N 1.545 121.913 120.400 -0.054 0.000 2.270 10 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 10 K C -0.067 176.500 176.600 -0.055 0.000 0.936 10 K CA -0.051 56.208 56.287 -0.047 0.000 0.809 10 K CB 1.945 34.406 32.500 -0.066 0.000 1.131 10 K HN 0.285 nan 8.250 nan 0.000 0.427 11 S N 4.117 119.823 115.700 0.010 0.000 2.560 11 S HA 0.149 4.619 4.470 -0.000 0.000 0.284 11 S C -1.407 173.262 174.600 0.115 0.000 1.327 11 S CA -1.153 57.070 58.200 0.038 0.000 1.055 11 S CB 0.583 63.812 63.200 0.048 0.000 0.868 11 S HN 0.694 nan 8.310 nan 0.000 0.506 12 P HA 0.075 nan 4.420 nan 0.000 0.231 12 P C 0.164 177.609 177.300 0.242 0.000 1.168 12 P CA 0.036 63.238 63.100 0.171 0.000 0.779 12 P CB -0.199 31.532 31.700 0.053 0.000 0.844 13 I N 1.308 121.953 120.570 0.126 0.000 3.022 13 I HA 0.047 4.217 4.170 -0.000 0.000 0.290 13 I C 1.827 177.934 176.117 -0.018 0.000 1.212 13 I CA 1.382 62.711 61.300 0.050 0.000 1.377 13 I CB -1.793 36.219 38.000 0.019 0.000 1.417 13 I HN 0.281 nan 8.210 nan 0.000 0.540 14 G N 5.616 114.386 108.800 -0.049 0.000 2.278 14 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.210 14 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.210 14 G C 0.064 174.820 174.900 -0.240 0.000 1.000 14 G CA -0.601 44.394 45.100 -0.176 0.000 0.635 14 G HN 0.472 nan 8.290 nan 0.000 0.495 15 Y N 2.161 122.453 120.300 -0.013 0.000 2.346 15 Y HA 0.485 5.035 4.550 0.000 0.000 0.330 15 Y C -1.547 174.362 175.900 0.015 0.000 1.178 15 Y CA -1.752 56.351 58.100 0.006 0.000 1.331 15 Y CB 0.416 38.866 38.460 -0.017 0.000 1.253 15 Y HN -0.004 nan 8.280 nan 0.000 0.529 16 P HA -0.108 nan 4.420 nan 0.000 0.267 16 P C 0.420 177.774 177.300 0.090 0.000 1.195 16 P CA -0.017 63.144 63.100 0.102 0.000 0.773 16 P CB 0.759 32.518 31.700 0.097 0.000 0.837 17 K N 2.602 123.036 120.400 0.057 0.000 2.013 17 K HA -0.237 4.083 4.320 -0.000 0.000 0.225 17 K C 1.541 178.170 176.600 0.047 0.000 1.056 17 K CA 2.343 58.656 56.287 0.045 0.000 0.971 17 K CB -1.465 31.053 32.500 0.031 0.000 0.731 17 K HN 0.677 nan 8.250 nan 0.000 0.450 18 D N 1.239 121.665 120.400 0.045 0.000 2.303 18 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 18 D C 1.739 178.067 176.300 0.047 0.000 1.011 18 D CA 1.931 55.955 54.000 0.041 0.000 0.860 18 D CB -0.800 40.024 40.800 0.040 0.000 0.961 18 D HN 0.441 nan 8.370 nan 0.000 0.453 19 Q N 0.847 120.689 119.800 0.070 0.000 2.112 19 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 19 Q C 2.379 178.404 176.000 0.042 0.000 0.987 19 Q CA 1.445 57.289 55.803 0.069 0.000 0.858 19 Q CB -0.278 28.528 28.738 0.113 0.000 0.905 19 Q HN 0.486 nan 8.270 nan 0.000 0.420 20 K N 0.520 120.950 120.400 0.051 0.000 2.147 20 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 20 K C 2.137 178.751 176.600 0.023 0.000 1.049 20 K CA 1.060 57.367 56.287 0.035 0.000 0.936 20 K CB -0.144 32.381 32.500 0.042 0.000 0.722 20 K HN 0.161 nan 8.250 nan 0.000 0.446 21 A N 1.792 124.627 122.820 0.025 0.000 1.873 21 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 21 A C 2.450 180.043 177.584 0.014 0.000 1.186 21 A CA 1.559 53.607 52.037 0.018 0.000 0.616 21 A CB -0.711 18.300 19.000 0.018 0.000 0.823 21 A HN 0.289 nan 8.150 nan 0.000 0.442 22 A N -0.237 122.593 122.820 0.016 0.000 1.915 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 22 A C 2.066 179.653 177.584 0.006 0.000 1.198 22 A CA 1.974 54.018 52.037 0.012 0.000 0.647 22 A CB -0.707 18.303 19.000 0.017 0.000 0.825 22 A HN 0.467 nan 8.150 nan 0.000 0.456 23 L N -1.132 120.093 121.223 0.003 0.000 2.291 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 23 L C 2.371 179.241 176.870 -0.000 0.000 1.120 23 L CA 1.788 56.627 54.840 -0.003 0.000 0.799 23 L CB -0.251 41.802 42.059 -0.010 0.000 0.925 23 L HN 0.441 nan 8.230 nan 0.000 0.446 24 K N 0.177 120.579 120.400 0.004 0.000 2.007 24 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 24 K C 2.196 178.798 176.600 0.003 0.000 1.047 24 K CA 1.223 57.512 56.287 0.004 0.000 0.937 24 K CB -0.242 32.262 32.500 0.006 0.000 0.718 24 K HN 0.154 nan 8.250 nan 0.000 0.438 25 A N 1.135 123.957 122.820 0.004 0.000 1.917 25 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 25 A C 2.075 179.660 177.584 0.001 0.000 1.182 25 A CA 1.656 53.694 52.037 0.003 0.000 0.633 25 A CB -0.857 18.145 19.000 0.003 0.000 0.819 25 A HN 0.365 nan 8.150 nan 0.000 0.448 26 L N -1.462 119.761 121.223 0.000 0.000 2.456 26 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 26 L C 1.852 178.721 176.870 -0.002 0.000 1.148 26 L CA 0.752 55.592 54.840 -0.002 0.000 0.825 26 L CB -0.707 41.350 42.059 -0.003 0.000 0.937 26 L HN 0.675 nan 8.230 nan 0.000 0.450 27 G N 0.402 109.202 108.800 -0.001 0.000 2.143 27 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 27 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 27 G C 0.237 175.135 174.900 -0.003 0.000 0.981 27 G CA -0.264 44.835 45.100 -0.002 0.000 0.665 27 G HN 0.246 nan 8.290 nan 0.000 0.528 28 L N 0.517 121.737 121.223 -0.004 0.000 2.302 28 L HA 0.418 4.758 4.340 -0.000 0.000 0.285 28 L C 1.715 178.581 176.870 -0.005 0.000 1.090 28 L CA -0.558 54.279 54.840 -0.006 0.000 0.866 28 L CB 0.640 42.692 42.059 -0.011 0.000 1.244 28 L HN 0.202 nan 8.230 nan 0.000 0.435 29 R N 1.898 122.396 120.500 -0.003 0.000 2.039 29 R HA 0.166 4.506 4.340 -0.000 0.000 0.218 29 R C 0.401 176.700 176.300 -0.002 0.000 1.220 29 R CA 0.148 56.247 56.100 -0.002 0.000 0.993 29 R CB 0.182 30.482 30.300 -0.000 0.000 0.881 29 R HN 0.479 nan 8.270 nan 0.000 0.450 30 R N 1.559 122.057 120.500 -0.003 0.000 2.490 30 R HA 0.194 4.534 4.340 -0.000 0.000 0.280 30 R C 0.063 176.360 176.300 -0.005 0.000 1.077 30 R CA -0.336 55.763 56.100 -0.003 0.000 1.065 30 R CB 0.667 30.965 30.300 -0.002 0.000 1.003 30 R HN 0.111 nan 8.270 nan 0.000 0.470 31 L N 2.637 123.858 121.223 -0.005 0.000 2.479 31 L HA -0.104 4.236 4.340 -0.000 0.000 0.270 31 L C 0.514 177.380 176.870 -0.007 0.000 1.236 31 L CA 0.425 55.260 54.840 -0.007 0.000 0.823 31 L CB 0.377 42.433 42.059 -0.004 0.000 1.098 31 L HN 0.764 nan 8.230 nan 0.000 0.500 32 Q N 0.492 120.287 119.800 -0.008 0.000 2.461 32 Q HA -0.262 4.078 4.340 -0.000 0.000 0.264 32 Q C -0.267 175.730 176.000 -0.006 0.000 1.085 32 Q CA 1.114 56.913 55.803 -0.007 0.000 1.006 32 Q CB -1.395 27.340 28.738 -0.004 0.000 1.437 32 Q HN 0.707 nan 8.270 nan 0.000 0.514 33 Q N 0.380 120.176 119.800 -0.007 0.000 2.307 33 Q HA 0.382 4.722 4.340 -0.000 0.000 0.262 33 Q C -0.497 175.499 176.000 -0.006 0.000 0.961 33 Q CA -0.313 55.486 55.803 -0.006 0.000 0.882 33 Q CB 1.067 29.802 28.738 -0.005 0.000 1.264 33 Q HN 0.176 nan 8.270 nan 0.000 0.446 34 E N 2.890 123.087 120.200 -0.005 0.000 2.312 34 E HA 0.507 4.857 4.350 -0.000 0.000 0.259 34 E C -0.690 175.908 176.600 -0.004 0.000 1.122 34 E CA -0.712 55.685 56.400 -0.005 0.000 0.922 34 E CB 1.371 31.069 29.700 -0.004 0.000 1.109 34 E HN 0.477 nan 8.360 nan 0.000 0.442 35 R N 0.483 120.981 120.500 -0.004 0.000 2.808 35 R HA 0.153 4.493 4.340 -0.000 0.000 0.254 35 R C -1.793 174.505 176.300 -0.003 0.000 1.145 35 R CA -0.362 55.736 56.100 -0.004 0.000 1.066 35 R CB 1.136 31.433 30.300 -0.004 0.000 1.268 35 R HN 0.420 nan 8.270 nan 0.000 0.447 36 V N 2.641 122.554 119.914 -0.003 0.000 2.427 36 V HA 0.769 4.889 4.120 -0.000 0.000 0.286 36 V C -0.563 175.529 176.094 -0.002 0.000 1.034 36 V CA -0.603 61.696 62.300 -0.002 0.000 0.893 36 V CB 1.295 33.116 31.823 -0.002 0.000 0.982 36 V HN 0.598 nan 8.190 nan 0.000 0.452 37 L N 2.186 123.408 121.223 -0.002 0.000 2.455 37 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 37 L C -0.327 176.542 176.870 -0.002 0.000 0.968 37 L CA -0.857 53.982 54.840 -0.002 0.000 0.827 37 L CB 2.177 44.234 42.059 -0.002 0.000 1.317 37 L HN 0.538 nan 8.230 nan 0.000 0.407 38 E N 0.755 120.954 120.200 -0.002 0.000 2.529 38 E HA -0.097 4.253 4.350 -0.000 0.000 0.259 38 E C 0.025 176.624 176.600 -0.002 0.000 0.966 38 E CA 0.411 56.810 56.400 -0.002 0.000 0.937 38 E CB 0.372 30.071 29.700 -0.002 0.000 0.923 38 E HN 0.452 nan 8.360 nan 0.000 0.468 39 D N 2.212 122.611 120.400 -0.002 0.000 2.494 39 D HA -0.057 4.583 4.640 -0.000 0.000 0.249 39 D C -0.130 176.168 176.300 -0.003 0.000 1.223 39 D CA 0.048 54.046 54.000 -0.003 0.000 0.865 39 D CB -0.309 40.490 40.800 -0.003 0.000 0.974 39 D HN 0.395 nan 8.370 nan 0.000 0.491 40 T N -2.153 112.399 114.554 -0.002 0.000 2.856 40 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 40 T C -1.435 173.263 174.700 -0.003 0.000 1.062 40 T CA -1.236 60.862 62.100 -0.002 0.000 1.083 40 T CB 1.401 70.267 68.868 -0.002 0.000 0.984 40 T HN -0.150 nan 8.240 nan 0.000 0.542 41 P HA 0.004 nan 4.420 nan 0.000 0.215 41 P C 1.639 178.937 177.300 -0.003 0.000 1.153 41 P CA 1.603 64.700 63.100 -0.004 0.000 0.853 41 P CB -0.319 31.379 31.700 -0.003 0.000 0.788 42 A N -0.090 122.729 122.820 -0.003 0.000 1.892 42 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 42 A C 2.144 179.726 177.584 -0.002 0.000 1.188 42 A CA 1.777 53.812 52.037 -0.002 0.000 0.631 42 A CB -1.590 17.410 19.000 -0.001 0.000 0.822 42 A HN 0.049 nan 8.150 nan 0.000 0.447 43 I N -0.663 119.905 120.570 -0.002 0.000 2.142 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 43 I C 2.604 178.719 176.117 -0.004 0.000 1.078 43 I CA 1.523 62.822 61.300 -0.003 0.000 1.343 43 I CB -1.491 36.508 38.000 -0.003 0.000 1.046 43 I HN 0.373 nan 8.210 nan 0.000 0.405 44 R N 0.790 121.287 120.500 -0.004 0.000 2.122 44 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 44 R C 2.433 178.729 176.300 -0.007 0.000 1.129 44 R CA 1.931 58.027 56.100 -0.006 0.000 0.925 44 R CB -1.213 29.083 30.300 -0.006 0.000 0.850 44 R HN 0.488 nan 8.270 nan 0.000 0.431 45 G N 0.712 109.508 108.800 -0.007 0.000 2.663 45 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.222 45 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.222 45 G C 1.070 175.965 174.900 -0.008 0.000 1.146 45 G CA 1.860 46.956 45.100 -0.008 0.000 0.764 45 G HN 0.430 nan 8.290 nan 0.000 0.608 46 N N -0.214 118.483 118.700 -0.005 0.000 2.051 46 N HA -0.072 4.668 4.740 -0.000 0.000 0.192 46 N C 2.272 177.780 175.510 -0.003 0.000 1.049 46 N CA 1.553 54.602 53.050 -0.002 0.000 0.845 46 N CB -0.314 38.173 38.487 0.000 0.000 1.031 46 N HN 0.155 nan 8.380 nan 0.000 0.425 47 V N 1.897 121.809 119.914 -0.004 0.000 2.363 47 V HA -0.270 3.850 4.120 -0.000 0.000 0.254 47 V C 2.043 178.133 176.094 -0.006 0.000 1.074 47 V CA 1.683 63.981 62.300 -0.003 0.000 1.069 47 V CB -0.606 31.215 31.823 -0.005 0.000 0.659 47 V HN 0.351 nan 8.190 nan 0.000 0.455 48 E N 0.130 120.322 120.200 -0.014 0.000 2.072 48 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 48 E C 2.223 178.796 176.600 -0.045 0.000 0.985 48 E CA 1.215 57.599 56.400 -0.027 0.000 0.801 48 E CB -0.227 29.457 29.700 -0.026 0.000 0.750 48 E HN 0.645 nan 8.360 nan 0.000 0.452 49 K N 1.110 121.491 120.400 -0.032 0.000 2.097 49 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 49 K C 1.842 178.424 176.600 -0.029 0.000 1.049 49 K CA 1.337 57.600 56.287 -0.040 0.000 0.933 49 K CB 0.217 32.712 32.500 -0.008 0.000 0.717 49 K HN 0.077 nan 8.250 nan 0.000 0.442 50 V N -2.533 117.399 119.914 0.030 0.000 3.647 50 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 50 V C 1.791 178.020 176.094 0.224 0.000 1.314 50 V CA 0.447 62.826 62.300 0.132 0.000 1.125 50 V CB -0.244 31.600 31.823 0.035 0.000 0.907 50 V HN 0.229 nan 8.190 nan 0.000 0.434 51 A N 2.573 125.440 122.820 0.078 0.000 1.916 51 A HA -0.359 3.961 4.320 -0.000 0.000 0.224 51 A C 2.052 179.716 177.584 0.133 0.000 1.366 51 A CA 2.953 55.019 52.037 0.049 0.000 0.692 51 A CB -1.592 17.386 19.000 -0.037 0.000 0.841 51 A HN 0.995 nan 8.150 nan 0.000 0.480 52 H N -1.578 117.431 119.070 -0.101 0.000 2.568 52 H HA 0.250 4.806 4.556 -0.000 0.000 0.281 52 H C 1.210 176.455 175.328 -0.138 0.000 1.028 52 H CA 0.718 56.704 56.048 -0.105 0.000 1.199 52 H CB -0.337 29.358 29.762 -0.111 0.000 1.352 52 H HN 0.482 nan 8.280 nan 0.000 0.605 53 L N 0.719 121.865 121.223 -0.128 0.000 2.920 53 L HA 0.248 4.588 4.340 -0.000 0.000 0.257 53 L C 0.041 176.853 176.870 -0.096 0.000 1.150 53 L CA -0.406 54.294 54.840 -0.234 0.000 0.959 53 L CB 1.033 42.860 42.059 -0.385 0.000 1.321 53 L HN 0.161 nan 8.230 nan 0.000 0.555 54 V N -2.697 117.194 119.914 -0.039 0.000 3.158 54 V HA 0.591 4.711 4.120 -0.000 0.000 0.315 54 V C -0.519 175.569 176.094 -0.009 0.000 1.148 54 V CA -0.950 61.336 62.300 -0.023 0.000 1.042 54 V CB 2.201 34.015 31.823 -0.016 0.000 1.101 54 V HN 0.062 nan 8.190 nan 0.000 0.448 55 R N 0.190 120.685 120.500 -0.008 0.000 2.483 55 R HA 0.740 5.080 4.340 -0.000 0.000 0.303 55 R C -1.699 174.599 176.300 -0.004 0.000 0.987 55 R CA -0.463 55.635 56.100 -0.004 0.000 0.881 55 R CB 2.194 32.492 30.300 -0.004 0.000 1.177 55 R HN 0.658 nan 8.270 nan 0.000 0.451 56 V N 2.802 122.714 119.914 -0.002 0.000 2.472 56 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 56 V C -0.163 175.930 176.094 -0.002 0.000 1.037 56 V CA -0.437 61.861 62.300 -0.003 0.000 0.908 56 V CB 1.836 33.657 31.823 -0.003 0.000 0.985 56 V HN 0.722 nan 8.190 nan 0.000 0.454 57 E N 2.516 122.715 120.200 -0.003 0.000 2.293 57 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 57 E C -1.345 175.254 176.600 -0.002 0.000 0.879 57 E CA -0.569 55.830 56.400 -0.002 0.000 0.756 57 E CB 2.308 32.007 29.700 -0.002 0.000 1.208 57 E HN 0.449 nan 8.360 nan 0.000 0.428 58 V N 2.540 122.453 119.914 -0.002 0.000 2.953 58 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 58 V C -0.191 175.902 176.094 -0.002 0.000 1.073 58 V CA -0.505 61.794 62.300 -0.002 0.000 1.064 58 V CB 1.460 33.281 31.823 -0.002 0.000 1.047 58 V HN 0.479 nan 8.190 nan 0.000 0.478 59 V N 1.306 121.219 119.914 -0.002 0.000 2.932 59 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 59 V C -0.122 175.971 176.094 -0.002 0.000 1.147 59 V CA 0.388 62.687 62.300 -0.002 0.000 0.951 59 V CB 1.597 33.419 31.823 -0.002 0.000 1.031 59 V HN 1.282 nan 8.190 nan 0.000 0.426 60 E N 0.000 120.199 120.200 -0.001 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