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 3ohz_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 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 P HA 0.159 nan 4.420 nan 0.000 0.252 2 P C -0.802 176.493 177.300 -0.008 0.000 1.694 2 P CA 0.310 63.406 63.100 -0.006 0.000 1.163 2 P CB -0.454 31.242 31.700 -0.006 0.000 1.934 3 R N 1.359 121.854 120.500 -0.008 0.000 2.971 3 R HA 0.254 4.594 4.340 -0.000 0.000 0.278 3 R C 0.490 176.784 176.300 -0.010 0.000 1.022 3 R CA -0.035 56.060 56.100 -0.009 0.000 1.187 3 R CB 0.025 30.320 30.300 -0.008 0.000 1.126 3 R HN 0.367 nan 8.270 nan 0.000 0.510 4 L N 0.535 121.751 121.223 -0.012 0.000 2.365 4 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 4 L C -0.283 176.579 176.870 -0.014 0.000 1.000 4 L CA -0.618 54.213 54.840 -0.014 0.000 0.819 4 L CB 1.937 43.986 42.059 -0.017 0.000 1.284 4 L HN 0.430 nan 8.230 nan 0.000 0.418 5 K N 2.716 123.108 120.400 -0.014 0.000 2.316 5 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 5 K C -1.371 175.219 176.600 -0.016 0.000 1.025 5 K CA -0.472 55.807 56.287 -0.013 0.000 0.896 5 K CB 1.293 33.786 32.500 -0.011 0.000 1.124 5 K HN 0.340 nan 8.250 nan 0.000 0.451 6 V N 4.876 124.779 119.914 -0.018 0.000 2.398 6 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 6 V C -0.301 175.781 176.094 -0.021 0.000 1.026 6 V CA -0.750 61.536 62.300 -0.023 0.000 0.868 6 V CB 1.380 33.186 31.823 -0.028 0.000 0.982 6 V HN 0.655 nan 8.190 nan 0.000 0.443 7 K N 4.680 125.067 120.400 -0.021 0.000 2.292 7 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 7 K C -0.999 175.589 176.600 -0.019 0.000 0.940 7 K CA -0.743 55.534 56.287 -0.016 0.000 0.811 7 K CB 1.680 34.173 32.500 -0.012 0.000 1.120 7 K HN 0.588 nan 8.250 nan 0.000 0.428 8 L N 7.258 128.471 121.223 -0.017 0.000 2.342 8 L HA 0.125 4.465 4.340 -0.000 0.000 0.285 8 L C 0.519 177.384 176.870 -0.009 0.000 1.095 8 L CA 0.130 54.960 54.840 -0.018 0.000 0.843 8 L CB 1.015 43.065 42.059 -0.014 0.000 1.201 8 L HN 0.753 nan 8.230 nan 0.000 0.445 9 V N 1.987 121.896 119.914 -0.009 0.000 3.556 9 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 9 V C 0.533 176.634 176.094 0.012 0.000 1.422 9 V CA -0.081 62.220 62.300 0.002 0.000 1.038 9 V CB 0.229 32.053 31.823 0.002 0.000 0.850 9 V HN 0.676 nan 8.190 nan 0.000 0.437 10 K N 1.581 121.987 120.400 0.011 0.000 2.545 10 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 10 K C -0.288 176.335 176.600 0.038 0.000 0.948 10 K CA -0.228 56.079 56.287 0.033 0.000 0.827 10 K CB 1.990 34.517 32.500 0.045 0.000 1.128 10 K HN 0.312 nan 8.250 nan 0.000 0.429 11 S N 3.961 119.700 115.700 0.064 0.000 2.593 11 S HA 0.022 4.492 4.470 -0.000 0.000 0.300 11 S C -1.258 173.433 174.600 0.152 0.000 1.267 11 S CA -0.790 57.459 58.200 0.082 0.000 1.065 11 S CB 0.476 63.724 63.200 0.080 0.000 0.807 11 S HN 0.452 nan 8.310 nan 0.000 0.499 12 P HA 0.082 nan 4.420 nan 0.000 0.236 12 P C 0.202 177.707 177.300 0.342 0.000 1.177 12 P CA -0.101 63.130 63.100 0.219 0.000 0.773 12 P CB -0.175 31.576 31.700 0.084 0.000 0.878 13 I N 1.491 122.173 120.570 0.186 0.000 3.136 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.298 13 I C 1.806 177.965 176.117 0.071 0.000 1.232 13 I CA 1.634 62.999 61.300 0.108 0.000 1.379 13 I CB -1.826 36.212 38.000 0.063 0.000 1.411 13 I HN 0.313 nan 8.210 nan 0.000 0.532 14 G N 5.116 113.932 108.800 0.026 0.000 2.201 14 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 14 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 14 G C 0.072 174.838 174.900 -0.223 0.000 0.994 14 G CA -0.513 44.520 45.100 -0.111 0.000 0.644 14 G HN 0.477 nan 8.290 nan 0.000 0.508 15 Y N 1.136 121.432 120.300 -0.007 0.000 2.392 15 Y HA 0.566 5.116 4.550 -0.000 0.000 0.323 15 Y C -1.649 174.256 175.900 0.009 0.000 1.291 15 Y CA -2.058 56.039 58.100 -0.004 0.000 1.345 15 Y CB 0.602 39.071 38.460 0.014 0.000 1.320 15 Y HN -0.035 nan 8.280 nan 0.000 0.518 16 P HA 0.055 nan 4.420 nan 0.000 0.272 16 P C 0.190 177.545 177.300 0.092 0.000 1.230 16 P CA -0.367 62.794 63.100 0.102 0.000 0.788 16 P CB 0.805 32.558 31.700 0.089 0.000 0.949 17 K N 1.808 122.244 120.400 0.059 0.000 2.052 17 K HA -0.211 4.109 4.320 -0.000 0.000 0.215 17 K C 1.419 178.046 176.600 0.045 0.000 1.053 17 K CA 2.126 58.441 56.287 0.046 0.000 0.934 17 K CB -1.260 31.259 32.500 0.032 0.000 0.717 17 K HN 0.645 nan 8.250 nan 0.000 0.450 18 D N 1.138 121.565 120.400 0.044 0.000 2.127 18 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 18 D C 1.779 178.101 176.300 0.037 0.000 1.000 18 D CA 1.441 55.463 54.000 0.036 0.000 0.839 18 D CB -0.654 40.168 40.800 0.037 0.000 0.955 18 D HN 0.391 nan 8.370 nan 0.000 0.446 19 Q N 0.581 120.417 119.800 0.059 0.000 2.234 19 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 19 Q C 2.195 178.213 176.000 0.030 0.000 0.980 19 Q CA 0.989 56.820 55.803 0.046 0.000 0.869 19 Q CB -0.141 28.653 28.738 0.092 0.000 0.912 19 Q HN 0.376 nan 8.270 nan 0.000 0.436 20 K N 0.186 120.615 120.400 0.048 0.000 2.167 20 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 20 K C 2.042 178.654 176.600 0.020 0.000 1.052 20 K CA 0.800 57.109 56.287 0.038 0.000 0.956 20 K CB 0.029 32.560 32.500 0.051 0.000 0.735 20 K HN 0.145 nan 8.250 nan 0.000 0.451 21 A N 1.308 124.140 122.820 0.019 0.000 1.897 21 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 21 A C 2.320 179.904 177.584 0.001 0.000 1.181 21 A CA 1.535 53.578 52.037 0.010 0.000 0.620 21 A CB -0.629 18.378 19.000 0.011 0.000 0.821 21 A HN 0.301 nan 8.150 nan 0.000 0.443 22 A N 0.069 122.887 122.820 -0.003 0.000 1.903 22 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 22 A C 2.164 179.735 177.584 -0.022 0.000 1.191 22 A CA 1.895 53.922 52.037 -0.016 0.000 0.638 22 A CB -0.834 18.150 19.000 -0.027 0.000 0.823 22 A HN 0.488 nan 8.150 nan 0.000 0.451 23 L N -0.972 120.238 121.223 -0.022 0.000 2.079 23 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 23 L C 2.588 179.450 176.870 -0.013 0.000 1.081 23 L CA 2.034 56.861 54.840 -0.022 0.000 0.752 23 L CB -0.358 41.689 42.059 -0.020 0.000 0.896 23 L HN 0.483 nan 8.230 nan 0.000 0.433 24 K N 0.150 120.546 120.400 -0.006 0.000 2.057 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 24 K C 2.115 178.712 176.600 -0.006 0.000 1.049 24 K CA 1.372 57.657 56.287 -0.003 0.000 0.931 24 K CB -0.174 32.327 32.500 0.001 0.000 0.714 24 K HN 0.261 nan 8.250 nan 0.000 0.440 25 A N 0.810 123.625 122.820 -0.008 0.000 1.902 25 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 25 A C 2.075 179.651 177.584 -0.012 0.000 1.181 25 A CA 1.533 53.565 52.037 -0.009 0.000 0.623 25 A CB -0.621 18.373 19.000 -0.011 0.000 0.818 25 A HN 0.337 nan 8.150 nan 0.000 0.443 26 L N -1.908 119.305 121.223 -0.016 0.000 2.179 26 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 26 L C 1.728 178.590 176.870 -0.014 0.000 1.096 26 L CA 0.745 55.574 54.840 -0.018 0.000 0.779 26 L CB -0.388 41.656 42.059 -0.025 0.000 0.922 26 L HN 0.609 nan 8.230 nan 0.000 0.443 27 G N 0.376 109.169 108.800 -0.012 0.000 2.135 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.183 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.183 27 G C -0.140 174.754 174.900 -0.009 0.000 1.004 27 G CA -0.585 44.510 45.100 -0.009 0.000 0.677 27 G HN 0.132 nan 8.290 nan 0.000 0.512 28 L N 0.263 121.480 121.223 -0.011 0.000 2.255 28 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 28 L C 1.501 178.367 176.870 -0.006 0.000 1.046 28 L CA -0.775 54.059 54.840 -0.011 0.000 0.816 28 L CB 1.081 43.130 42.059 -0.017 0.000 1.197 28 L HN 0.216 nan 8.230 nan 0.000 0.427 29 R N 1.981 122.479 120.500 -0.003 0.000 2.086 29 R HA 0.290 4.630 4.340 -0.000 0.000 0.194 29 R C 0.193 176.495 176.300 0.003 0.000 1.312 29 R CA -0.396 55.704 56.100 0.001 0.000 1.145 29 R CB 0.224 30.525 30.300 0.002 0.000 1.050 29 R HN 0.458 nan 8.270 nan 0.000 0.479 30 R N 1.803 122.304 120.500 0.002 0.000 2.490 30 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 30 R C 0.041 176.342 176.300 0.003 0.000 1.077 30 R CA -0.263 55.839 56.100 0.004 0.000 1.065 30 R CB 0.576 30.877 30.300 0.003 0.000 1.003 30 R HN 0.086 nan 8.270 nan 0.000 0.470 31 L N 2.752 123.979 121.223 0.006 0.000 2.479 31 L HA -0.151 4.189 4.340 -0.000 0.000 0.270 31 L C 0.814 177.686 176.870 0.003 0.000 1.236 31 L CA 0.459 55.303 54.840 0.006 0.000 0.823 31 L CB 0.276 42.341 42.059 0.011 0.000 1.098 31 L HN 0.744 nan 8.230 nan 0.000 0.500 32 Q N -0.797 119.004 119.800 0.002 0.000 2.305 32 Q HA -0.269 4.071 4.340 -0.000 0.000 0.203 32 Q C -0.000 175.999 176.000 -0.002 0.000 0.663 32 Q CA 1.380 57.184 55.803 0.000 0.000 1.389 32 Q CB -1.405 27.334 28.738 0.002 0.000 1.566 32 Q HN 0.756 nan 8.270 nan 0.000 0.755 33 Q N 1.045 120.843 119.800 -0.003 0.000 2.274 33 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 33 Q C -0.552 175.444 176.000 -0.007 0.000 0.927 33 Q CA -0.040 55.761 55.803 -0.004 0.000 0.939 33 Q CB 0.778 29.514 28.738 -0.004 0.000 1.201 33 Q HN 0.169 nan 8.270 nan 0.000 0.426 34 E N 3.188 123.384 120.200 -0.007 0.000 2.318 34 E HA 0.443 4.793 4.350 -0.000 0.000 0.265 34 E C -0.725 175.869 176.600 -0.009 0.000 1.069 34 E CA -0.529 55.866 56.400 -0.009 0.000 0.893 34 E CB 1.389 31.085 29.700 -0.007 0.000 1.076 34 E HN 0.438 nan 8.360 nan 0.000 0.414 35 R N 0.854 121.348 120.500 -0.011 0.000 2.522 35 R HA 0.190 4.530 4.340 -0.000 0.000 0.273 35 R C -1.644 174.649 176.300 -0.012 0.000 1.133 35 R CA -0.460 55.633 56.100 -0.011 0.000 0.969 35 R CB 1.506 31.799 30.300 -0.012 0.000 1.235 35 R HN 0.409 nan 8.270 nan 0.000 0.433 36 V N 3.252 123.160 119.914 -0.010 0.000 2.318 36 V HA 0.553 4.673 4.120 -0.000 0.000 0.271 36 V C -0.338 175.750 176.094 -0.010 0.000 1.030 36 V CA -0.634 61.660 62.300 -0.010 0.000 0.844 36 V CB 0.819 32.637 31.823 -0.008 0.000 1.015 36 V HN 0.495 nan 8.190 nan 0.000 0.460 37 L N 2.590 123.806 121.223 -0.012 0.000 2.346 37 L HA 0.647 4.987 4.340 -0.000 0.000 0.274 37 L C 0.220 177.084 176.870 -0.011 0.000 1.007 37 L CA -0.888 53.945 54.840 -0.012 0.000 0.818 37 L CB 1.949 44.000 42.059 -0.014 0.000 1.284 37 L HN 0.491 nan 8.230 nan 0.000 0.424 38 E N 1.080 121.274 120.200 -0.010 0.000 2.465 38 E HA -0.074 4.276 4.350 -0.000 0.000 0.260 38 E C -0.497 176.097 176.600 -0.010 0.000 0.980 38 E CA 0.261 56.656 56.400 -0.009 0.000 0.927 38 E CB 0.354 30.050 29.700 -0.008 0.000 0.934 38 E HN 0.308 nan 8.360 nan 0.000 0.459 39 D N 2.849 123.243 120.400 -0.010 0.000 2.508 39 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 39 D C -0.692 175.602 176.300 -0.010 0.000 1.171 39 D CA -0.043 53.951 54.000 -0.011 0.000 1.006 39 D CB -0.244 40.550 40.800 -0.011 0.000 1.073 39 D HN 0.344 nan 8.370 nan 0.000 0.513 40 T N 0.527 115.075 114.554 -0.010 0.000 2.952 40 T HA 0.503 4.853 4.350 -0.000 0.000 0.286 40 T C -1.836 172.857 174.700 -0.010 0.000 1.024 40 T CA -1.932 60.163 62.100 -0.009 0.000 1.029 40 T CB 1.992 70.856 68.868 -0.008 0.000 1.094 40 T HN -0.126 nan 8.240 nan 0.000 0.515 41 P HA 0.042 nan 4.420 nan 0.000 0.218 41 P C 1.586 178.880 177.300 -0.011 0.000 1.149 41 P CA 1.369 64.463 63.100 -0.010 0.000 0.817 41 P CB -0.247 31.448 31.700 -0.008 0.000 0.785 42 A N -0.090 122.724 122.820 -0.010 0.000 1.892 42 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 42 A C 2.069 179.645 177.584 -0.014 0.000 1.188 42 A CA 1.772 53.803 52.037 -0.010 0.000 0.631 42 A CB -1.500 17.495 19.000 -0.009 0.000 0.822 42 A HN 0.049 nan 8.150 nan 0.000 0.447 43 I N -0.824 119.738 120.570 -0.014 0.000 2.233 43 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 43 I C 2.500 178.604 176.117 -0.022 0.000 1.093 43 I CA 1.191 62.480 61.300 -0.018 0.000 1.380 43 I CB -1.554 36.436 38.000 -0.016 0.000 1.067 43 I HN 0.335 nan 8.210 nan 0.000 0.413 44 R N 0.856 121.344 120.500 -0.020 0.000 2.112 44 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 44 R C 2.426 178.709 176.300 -0.028 0.000 1.137 44 R CA 1.915 58.000 56.100 -0.024 0.000 0.944 44 R CB -0.966 29.322 30.300 -0.019 0.000 0.857 44 R HN 0.492 nan 8.270 nan 0.000 0.435 45 G N 0.416 109.202 108.800 -0.023 0.000 2.556 45 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 45 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 45 G C 1.071 175.952 174.900 -0.032 0.000 1.156 45 G CA 1.579 46.665 45.100 -0.023 0.000 0.766 45 G HN 0.438 nan 8.290 nan 0.000 0.583 46 N N -0.262 118.419 118.700 -0.033 0.000 2.135 46 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 46 N C 2.294 177.767 175.510 -0.061 0.000 1.027 46 N CA 1.068 54.093 53.050 -0.041 0.000 0.849 46 N CB -0.096 38.371 38.487 -0.033 0.000 1.002 46 N HN 0.187 nan 8.380 nan 0.000 0.425 47 V N 2.027 121.908 119.914 -0.055 0.000 2.380 47 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 47 V C 2.084 178.125 176.094 -0.088 0.000 1.063 47 V CA 1.591 63.849 62.300 -0.069 0.000 1.055 47 V CB -0.602 31.190 31.823 -0.052 0.000 0.657 47 V HN 0.315 nan 8.190 nan 0.000 0.455 48 E N 0.579 120.736 120.200 -0.071 0.000 2.038 48 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 48 E C 2.213 178.747 176.600 -0.111 0.000 1.000 48 E CA 1.679 58.034 56.400 -0.075 0.000 0.803 48 E CB -0.331 29.341 29.700 -0.047 0.000 0.750 48 E HN 0.637 nan 8.360 nan 0.000 0.448 49 K N 0.942 121.281 120.400 -0.100 0.000 2.103 49 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 49 K C 1.815 178.282 176.600 -0.222 0.000 1.048 49 K CA 1.460 57.686 56.287 -0.102 0.000 0.930 49 K CB 0.167 32.634 32.500 -0.056 0.000 0.716 49 K HN 0.120 nan 8.250 nan 0.000 0.444 50 V N -2.787 116.954 119.914 -0.288 0.000 3.342 50 V HA 0.365 4.485 4.120 -0.000 0.000 0.322 50 V C 1.539 177.270 176.094 -0.605 0.000 1.370 50 V CA 0.336 62.345 62.300 -0.485 0.000 1.170 50 V CB -0.166 31.508 31.823 -0.248 0.000 1.101 50 V HN 0.214 nan 8.190 nan 0.000 0.442 51 A N 2.398 124.934 122.820 -0.473 0.000 1.944 51 A HA -0.340 3.980 4.320 -0.000 0.000 0.222 51 A C 1.998 179.421 177.584 -0.269 0.000 1.237 51 A CA 3.020 54.881 52.037 -0.294 0.000 0.668 51 A CB -1.223 17.666 19.000 -0.185 0.000 0.830 51 A HN 1.047 nan 8.150 nan 0.000 0.471 52 H N -1.092 117.934 119.070 -0.073 0.000 2.561 52 H HA 0.283 4.839 4.556 -0.000 0.000 0.278 52 H C 1.137 176.402 175.328 -0.106 0.000 1.014 52 H CA 1.156 57.162 56.048 -0.071 0.000 1.211 52 H CB -0.582 29.147 29.762 -0.055 0.000 1.365 52 H HN 0.467 nan 8.280 nan 0.000 0.594 53 L N -0.304 120.905 121.223 -0.024 0.000 2.664 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.233 53 L C -0.107 176.734 176.870 -0.048 0.000 1.113 53 L CA -0.254 54.569 54.840 -0.028 0.000 0.896 53 L CB 0.699 42.702 42.059 -0.093 0.000 1.163 53 L HN 0.066 nan 8.230 nan 0.000 0.497 54 V N -0.475 119.397 119.914 -0.070 0.000 3.166 54 V HA 0.470 4.590 4.120 -0.000 0.000 0.317 54 V C -0.346 175.725 176.094 -0.039 0.000 1.136 54 V CA -0.746 61.519 62.300 -0.058 0.000 1.035 54 V CB 2.512 34.287 31.823 -0.080 0.000 1.110 54 V HN 0.113 nan 8.190 nan 0.000 0.450 55 R N 0.586 121.067 120.500 -0.031 0.000 2.500 55 R HA 0.623 4.963 4.340 -0.000 0.000 0.299 55 R C -1.671 174.615 176.300 -0.023 0.000 1.038 55 R CA -0.330 55.757 56.100 -0.022 0.000 0.903 55 R CB 2.029 32.321 30.300 -0.013 0.000 1.177 55 R HN 0.492 nan 8.270 nan 0.000 0.455 56 V N 2.553 122.452 119.914 -0.025 0.000 2.539 56 V HA 0.315 4.435 4.120 -0.000 0.000 0.292 56 V C -0.111 175.972 176.094 -0.017 0.000 1.045 56 V CA -0.396 61.889 62.300 -0.024 0.000 0.945 56 V CB 1.752 33.558 31.823 -0.029 0.000 0.993 56 V HN 0.700 nan 8.190 nan 0.000 0.464 57 E N 3.306 123.497 120.200 -0.015 0.000 2.283 57 E HA 0.448 4.798 4.350 -0.000 0.000 0.258 57 E C -1.444 175.149 176.600 -0.011 0.000 0.893 57 E CA -0.540 55.853 56.400 -0.012 0.000 0.798 57 E CB 1.899 31.593 29.700 -0.010 0.000 1.242 57 E HN 0.478 nan 8.360 nan 0.000 0.414 58 V N 4.137 124.045 119.914 -0.010 0.000 2.521 58 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 58 V C 0.109 176.198 176.094 -0.008 0.000 1.034 58 V CA -0.121 62.173 62.300 -0.010 0.000 1.045 58 V CB 0.947 32.765 31.823 -0.009 0.000 0.974 58 V HN 0.483 nan 8.190 nan 0.000 0.480 59 V N 2.898 122.808 119.914 -0.008 0.000 3.178 59 V HA 0.969 5.089 4.120 -0.000 0.000 0.302 59 V C -0.101 175.989 176.094 -0.006 0.000 1.262 59 V CA 0.391 62.687 62.300 -0.007 0.000 1.030 59 V CB 2.263 34.082 31.823 -0.007 0.000 1.074 59 V HN 1.199 nan 8.190 nan 0.000 0.438 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