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 2qox_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 K N 0.358 120.757 120.400 -0.003 0.000 2.822 2 K HA 0.266 4.586 4.320 -0.000 0.000 0.237 2 K C 1.268 177.866 176.600 -0.003 0.000 1.128 2 K CA 1.768 58.054 56.287 -0.003 0.000 1.317 2 K CB -1.028 31.470 32.500 -0.003 0.000 1.759 2 K HN 0.884 nan 8.250 nan 0.000 0.520 3 T N -3.228 111.324 114.554 -0.004 0.000 3.336 3 T HA 0.219 4.569 4.350 -0.000 0.000 0.273 3 T C -0.001 174.695 174.700 -0.007 0.000 0.932 3 T CA -0.160 61.938 62.100 -0.005 0.000 0.995 3 T CB 0.180 69.046 68.868 -0.002 0.000 1.213 3 T HN 0.362 nan 8.240 nan 0.000 0.502 4 I N 2.219 122.785 120.570 -0.007 0.000 8.455 4 I HA -0.140 4.030 4.170 -0.000 0.000 0.126 4 I C -0.557 175.554 176.117 -0.010 0.000 1.855 4 I CA 0.436 61.731 61.300 -0.009 0.000 2.041 4 I CB -1.214 36.779 38.000 -0.013 0.000 3.831 4 I HN 0.575 nan 8.210 nan 0.000 0.170 5 K N 7.067 127.463 120.400 -0.007 0.000 3.016 5 K HA 0.379 4.699 4.320 -0.000 0.000 0.226 5 K C 0.698 177.294 176.600 -0.008 0.000 1.245 5 K CA -0.710 55.575 56.287 -0.003 0.000 1.174 5 K CB 0.507 33.010 32.500 0.005 0.000 1.572 5 K HN 0.548 nan 8.250 nan 0.000 0.462 6 I N -1.178 119.380 120.570 -0.020 0.000 3.058 6 I HA -0.018 4.152 4.170 -0.000 0.000 0.299 6 I C -0.042 176.059 176.117 -0.025 0.000 1.238 6 I CA 0.791 62.074 61.300 -0.030 0.000 1.423 6 I CB -0.231 37.741 38.000 -0.046 0.000 1.330 6 I HN 0.073 nan 8.210 nan 0.000 0.589 7 T N 3.968 118.504 114.554 -0.030 0.000 2.930 7 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 7 T C 0.715 175.389 174.700 -0.042 0.000 1.052 7 T CA -0.202 61.887 62.100 -0.018 0.000 1.017 7 T CB 2.185 71.047 68.868 -0.010 0.000 1.137 7 T HN 0.704 nan 8.240 nan 0.000 0.511 8 Q N 0.609 120.393 119.800 -0.027 0.000 2.083 8 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 8 Q C 1.011 176.968 176.000 -0.072 0.000 0.969 8 Q CA 2.473 58.246 55.803 -0.050 0.000 0.838 8 Q CB -0.405 28.324 28.738 -0.015 0.000 0.900 8 Q HN 1.014 nan 8.270 nan 0.000 0.436 9 T N -1.186 113.341 114.554 -0.046 0.000 13.777 9 T HA -0.325 4.025 4.350 -0.000 0.000 0.419 9 T C 0.050 174.729 174.700 -0.035 0.000 1.441 9 T CA 1.954 64.027 62.100 -0.045 0.000 2.345 9 T CB -1.201 67.623 68.868 -0.074 0.000 2.780 9 T HN 0.582 nan 8.240 nan 0.000 0.449 10 R N 1.513 121.979 120.500 -0.057 0.000 2.691 10 R HA 0.750 5.090 4.340 -0.000 0.000 0.259 10 R C -0.075 176.209 176.300 -0.027 0.000 1.048 10 R CA -0.383 55.703 56.100 -0.024 0.000 1.086 10 R CB 1.108 31.409 30.300 0.003 0.000 1.166 10 R HN 0.424 nan 8.270 nan 0.000 0.526 11 S N 0.501 116.203 115.700 0.003 0.000 2.405 11 S HA 0.254 4.724 4.470 -0.000 0.000 0.291 11 S C 0.201 174.811 174.600 0.016 0.000 1.137 11 S CA -0.675 57.530 58.200 0.007 0.000 1.061 11 S CB 0.068 63.278 63.200 0.017 0.000 1.001 11 S HN 0.669 nan 8.310 nan 0.000 0.507 12 A N 6.531 129.351 122.820 -0.001 0.000 3.030 12 A HA 0.349 4.669 4.320 -0.000 0.000 0.273 12 A C 0.894 178.499 177.584 0.036 0.000 1.841 12 A CA -0.253 51.793 52.037 0.016 0.000 1.479 12 A CB -0.779 18.212 19.000 -0.014 0.000 1.048 12 A HN 0.962 nan 8.150 nan 0.000 0.612 13 I N 0.324 120.922 120.570 0.046 0.000 2.681 13 I HA 0.057 4.227 4.170 -0.000 0.000 0.247 13 I C 2.185 178.332 176.117 0.050 0.000 1.091 13 I CA 0.980 62.305 61.300 0.041 0.000 1.442 13 I CB 0.037 38.057 38.000 0.034 0.000 1.219 13 I HN 0.553 nan 8.210 nan 0.000 0.451 14 G N 1.013 109.850 108.800 0.060 0.000 3.448 14 G HA2 0.154 4.114 3.960 -0.000 0.000 0.261 14 G HA3 0.154 4.114 3.960 -0.000 0.000 0.261 14 G C 0.329 175.281 174.900 0.087 0.000 1.173 14 G CA -0.288 44.849 45.100 0.061 0.000 0.835 14 G HN 0.035 nan 8.290 nan 0.000 0.534 15 R N -0.134 120.438 120.500 0.121 0.000 2.637 15 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 15 R C 0.677 177.074 176.300 0.160 0.000 1.089 15 R CA -0.706 55.511 56.100 0.194 0.000 1.177 15 R CB 0.280 30.734 30.300 0.256 0.000 1.091 15 R HN -0.032 nan 8.270 nan 0.000 0.540 16 L N 3.261 124.597 121.223 0.188 0.000 2.514 16 L HA -0.004 4.336 4.340 -0.000 0.000 0.280 16 L C -1.272 175.603 176.870 0.008 0.000 1.223 16 L CA -0.720 54.126 54.840 0.011 0.000 0.864 16 L CB 0.204 42.127 42.059 -0.226 0.000 1.118 16 L HN 0.468 nan 8.230 nan 0.000 0.494 17 P HA -0.155 nan 4.420 nan 0.000 0.216 17 P C 1.234 178.527 177.300 -0.012 0.000 1.150 17 P CA 1.215 64.313 63.100 -0.004 0.000 0.837 17 P CB 0.177 31.869 31.700 -0.014 0.000 0.786 18 K N -1.817 118.537 120.400 -0.077 0.000 2.555 18 K HA -0.127 4.193 4.320 -0.000 0.000 0.193 18 K C 1.302 177.898 176.600 -0.006 0.000 1.032 18 K CA 0.698 56.943 56.287 -0.071 0.000 1.004 18 K CB -0.059 32.367 32.500 -0.123 0.000 0.804 18 K HN 0.231 nan 8.250 nan 0.000 0.496 19 H N 0.111 119.200 119.070 0.032 0.000 2.368 19 H HA 0.089 4.645 4.556 -0.000 0.000 0.311 19 H C 1.464 176.799 175.328 0.012 0.000 1.042 19 H CA 0.801 56.870 56.048 0.035 0.000 1.377 19 H CB 0.097 29.902 29.762 0.072 0.000 1.473 19 H HN 0.047 nan 8.280 nan 0.000 0.593 20 K N 1.060 121.555 120.400 0.158 0.000 2.127 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 20 K C 2.249 178.877 176.600 0.047 0.000 1.047 20 K CA 1.369 57.701 56.287 0.074 0.000 0.927 20 K CB -0.134 32.400 32.500 0.057 0.000 0.716 20 K HN 0.157 nan 8.250 nan 0.000 0.450 21 A N 1.535 124.385 122.820 0.049 0.000 1.865 21 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 21 A C 2.463 180.062 177.584 0.026 0.000 1.191 21 A CA 2.593 54.648 52.037 0.030 0.000 0.623 21 A CB -1.394 17.621 19.000 0.025 0.000 0.826 21 A HN 0.551 nan 8.150 nan 0.000 0.444 22 T N -2.238 112.343 114.554 0.044 0.000 2.777 22 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 22 T C 1.827 176.526 174.700 -0.002 0.000 1.040 22 T CA 1.357 63.474 62.100 0.027 0.000 1.141 22 T CB -0.438 68.461 68.868 0.051 0.000 0.868 22 T HN 0.143 nan 8.240 nan 0.000 0.444 23 L N 0.873 122.095 121.223 -0.002 0.000 2.081 23 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 23 L C 2.487 179.337 176.870 -0.034 0.000 1.080 23 L CA 1.971 56.792 54.840 -0.032 0.000 0.754 23 L CB -1.252 40.794 42.059 -0.022 0.000 0.893 23 L HN 0.497 nan 8.230 nan 0.000 0.433 24 L N -0.315 120.898 121.223 -0.017 0.000 2.005 24 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 24 L C 2.411 179.263 176.870 -0.029 0.000 1.072 24 L CA 2.138 56.965 54.840 -0.020 0.000 0.744 24 L CB -1.302 40.753 42.059 -0.007 0.000 0.895 24 L HN 0.164 nan 8.230 nan 0.000 0.433 25 G N 0.603 109.390 108.800 -0.021 0.000 2.599 25 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 25 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 25 G C 1.586 176.463 174.900 -0.039 0.000 1.193 25 G CA 1.561 46.647 45.100 -0.024 0.000 0.778 25 G HN 0.488 nan 8.290 nan 0.000 0.589 26 L N 0.506 121.700 121.223 -0.049 0.000 2.263 26 L HA 0.055 4.395 4.340 -0.000 0.000 0.216 26 L C 2.278 179.091 176.870 -0.096 0.000 1.111 26 L CA 0.902 55.701 54.840 -0.067 0.000 0.773 26 L CB -0.521 41.493 42.059 -0.076 0.000 0.906 26 L HN 0.551 nan 8.230 nan 0.000 0.439 27 G N -0.092 108.649 108.800 -0.099 0.000 2.131 27 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 27 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 27 G C 0.060 174.824 174.900 -0.227 0.000 0.990 27 G CA -0.365 44.654 45.100 -0.134 0.000 0.671 27 G HN 0.217 nan 8.290 nan 0.000 0.521 28 L N 0.418 121.533 121.223 -0.181 0.000 2.385 28 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 28 L C 1.736 178.554 176.870 -0.087 0.000 1.106 28 L CA -0.439 54.290 54.840 -0.185 0.000 0.856 28 L CB 0.474 42.464 42.059 -0.114 0.000 1.186 28 L HN 0.181 nan 8.230 nan 0.000 0.453 29 R N 2.331 122.819 120.500 -0.021 0.000 2.009 29 R HA 0.246 4.586 4.340 -0.000 0.000 0.206 29 R C 0.875 177.233 176.300 0.097 0.000 1.356 29 R CA -0.279 55.871 56.100 0.083 0.000 1.088 29 R CB 0.127 30.532 30.300 0.174 0.000 0.959 29 R HN 0.520 nan 8.270 nan 0.000 0.469 30 R N 0.981 121.580 120.500 0.165 0.000 2.954 30 R HA 0.040 4.380 4.340 -0.000 0.000 0.276 30 R C 1.828 178.166 176.300 0.064 0.000 1.218 30 R CA 0.290 56.443 56.100 0.088 0.000 1.149 30 R CB 0.119 30.451 30.300 0.054 0.000 1.112 30 R HN 0.303 nan 8.270 nan 0.000 0.577 31 I N -3.683 116.908 120.570 0.036 0.000 3.603 31 I HA 0.284 4.454 4.170 -0.000 0.000 0.297 31 I C 0.976 177.104 176.117 0.019 0.000 1.269 31 I CA 0.849 62.161 61.300 0.019 0.000 1.361 31 I CB 0.594 38.600 38.000 0.010 0.000 1.063 31 I HN 0.577 nan 8.210 nan 0.000 0.448 32 G N -0.409 108.411 108.800 0.034 0.000 4.385 32 G HA2 0.048 4.008 3.960 -0.000 0.000 0.283 32 G HA3 0.048 4.008 3.960 -0.000 0.000 0.283 32 G C 0.877 175.816 174.900 0.065 0.000 1.020 32 G CA -0.148 44.971 45.100 0.031 0.000 0.790 32 G HN 0.256 nan 8.290 nan 0.000 0.420 33 H N 2.293 121.351 119.070 -0.020 0.000 2.261 33 H HA -0.142 4.414 4.556 -0.000 0.000 0.290 33 H C 0.709 176.026 175.328 -0.018 0.000 1.081 33 H CA 2.539 58.576 56.048 -0.018 0.000 1.196 33 H CB -0.414 29.337 29.762 -0.019 0.000 1.350 33 H HN 0.251 nan 8.280 nan 0.000 0.498 34 T N -0.392 114.309 114.554 0.244 0.000 0.709 34 T HA -0.106 4.244 4.350 -0.000 0.000 0.756 34 T C -0.480 174.320 174.700 0.167 0.000 0.989 34 T CA 0.557 62.732 62.100 0.125 0.000 3.990 34 T CB -1.340 67.575 68.868 0.079 0.000 2.255 34 T HN 0.463 nan 8.240 nan 0.000 0.391 35 V N 2.611 122.536 119.914 0.019 0.000 2.914 35 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 35 V C -0.167 175.921 176.094 -0.009 0.000 1.084 35 V CA -0.840 61.458 62.300 -0.003 0.000 0.963 35 V CB 2.108 33.848 31.823 -0.138 0.000 1.025 35 V HN 0.873 nan 8.190 nan 0.000 0.432 36 E N 4.737 124.939 120.200 0.003 0.000 2.014 36 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 36 E C 0.098 176.691 176.600 -0.012 0.000 0.997 36 E CA -0.422 55.977 56.400 -0.002 0.000 0.804 36 E CB 1.079 30.783 29.700 0.007 0.000 1.090 36 E HN 0.664 nan 8.360 nan 0.000 0.401 37 R N 3.579 124.068 120.500 -0.019 0.000 1.357 37 R HA 0.235 4.575 4.340 -0.000 0.000 0.099 37 R C 0.334 176.626 176.300 -0.014 0.000 1.519 37 R CA 0.951 57.039 56.100 -0.021 0.000 1.981 37 R CB 0.289 30.572 30.300 -0.028 0.000 1.068 37 R HN 0.581 nan 8.270 nan 0.000 0.638 38 E N -2.169 118.023 120.200 -0.014 0.000 3.931 38 E HA 0.276 4.626 4.350 -0.000 0.000 0.213 38 E C -0.695 175.899 176.600 -0.009 0.000 1.154 38 E CA -0.273 56.121 56.400 -0.010 0.000 0.808 38 E CB 0.856 30.551 29.700 -0.009 0.000 2.975 38 E HN 0.396 nan 8.360 nan 0.000 0.546 39 D N -0.235 120.160 120.400 -0.009 0.000 2.901 39 D HA 0.011 4.651 4.640 -0.000 0.000 0.392 39 D C -0.892 175.404 176.300 -0.007 0.000 1.336 39 D CA 0.244 54.240 54.000 -0.008 0.000 0.983 39 D CB 0.465 41.261 40.800 -0.006 0.000 1.715 39 D HN 0.183 nan 8.370 nan 0.000 0.357 40 T N 1.919 116.469 114.554 -0.007 0.000 2.933 40 T HA 0.049 4.399 4.350 -0.000 0.000 0.306 40 T C -1.597 173.100 174.700 -0.005 0.000 1.045 40 T CA -0.517 61.579 62.100 -0.005 0.000 1.143 40 T CB 1.300 70.164 68.868 -0.006 0.000 1.003 40 T HN -0.016 nan 8.240 nan 0.000 0.540 41 P HA -0.189 nan 4.420 nan 0.000 0.218 41 P C 1.353 178.652 177.300 -0.001 0.000 1.146 41 P CA 1.225 64.324 63.100 -0.002 0.000 0.820 41 P CB 0.038 31.738 31.700 -0.000 0.000 0.778 42 A N 0.008 122.827 122.820 -0.002 0.000 1.825 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 42 A C 2.143 179.724 177.584 -0.005 0.000 1.206 42 A CA 1.871 53.907 52.037 -0.002 0.000 0.609 42 A CB -1.735 17.263 19.000 -0.003 0.000 0.851 42 A HN 0.245 nan 8.150 nan 0.000 0.445 43 I N -0.552 120.012 120.570 -0.009 0.000 2.236 43 I HA -0.289 3.881 4.170 -0.000 0.000 0.249 43 I C 2.184 178.292 176.117 -0.015 0.000 1.102 43 I CA 2.694 63.985 61.300 -0.015 0.000 1.365 43 I CB -0.353 37.636 38.000 -0.018 0.000 1.051 43 I HN 0.284 nan 8.210 nan 0.000 0.420 44 R N 1.244 121.738 120.500 -0.011 0.000 2.081 44 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 44 R C 2.324 178.620 176.300 -0.006 0.000 1.131 44 R CA 1.828 57.923 56.100 -0.009 0.000 0.960 44 R CB -1.481 28.815 30.300 -0.006 0.000 0.856 44 R HN 0.529 nan 8.270 nan 0.000 0.436 45 G N 0.099 108.898 108.800 -0.002 0.000 2.418 45 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 45 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 45 G C 1.431 176.334 174.900 0.005 0.000 1.158 45 G CA 0.994 46.097 45.100 0.005 0.000 0.771 45 G HN 0.307 nan 8.290 nan 0.000 0.545 46 M N 0.212 119.812 119.600 -0.000 0.000 2.082 46 M HA -0.080 4.400 4.480 -0.000 0.000 0.258 46 M C 2.498 178.788 176.300 -0.017 0.000 1.069 46 M CA 1.191 56.490 55.300 -0.002 0.000 1.102 46 M CB -0.536 32.058 32.600 -0.011 0.000 1.336 46 M HN 0.094 nan 8.290 nan 0.000 0.404 47 I N 0.816 121.370 120.570 -0.027 0.000 2.069 47 I HA -0.379 3.791 4.170 -0.000 0.000 0.237 47 I C 2.262 178.357 176.117 -0.036 0.000 1.053 47 I CA 1.872 63.146 61.300 -0.043 0.000 1.311 47 I CB -1.717 36.261 38.000 -0.036 0.000 1.030 47 I HN 0.566 nan 8.210 nan 0.000 0.398 48 N N 0.784 119.478 118.700 -0.011 0.000 2.096 48 N HA -0.261 4.479 4.740 -0.000 0.000 0.195 48 N C 1.855 177.378 175.510 0.022 0.000 1.017 48 N CA 1.895 54.949 53.050 0.008 0.000 0.870 48 N CB 0.079 38.575 38.487 0.016 0.000 1.024 48 N HN 0.388 nan 8.380 nan 0.000 0.434 49 A N 0.694 123.528 122.820 0.023 0.000 1.908 49 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 49 A C 1.871 179.448 177.584 -0.012 0.000 1.181 49 A CA 1.928 53.996 52.037 0.052 0.000 0.627 49 A CB -0.569 18.477 19.000 0.076 0.000 0.818 49 A HN 0.367 nan 8.150 nan 0.000 0.445 50 V N -1.471 118.381 119.914 -0.103 0.000 3.039 50 V HA 0.182 4.302 4.120 -0.000 0.000 0.369 50 V C 1.452 177.374 176.094 -0.285 0.000 1.344 50 V CA 0.419 62.548 62.300 -0.285 0.000 1.270 50 V CB -1.204 30.434 31.823 -0.309 0.000 1.284 50 V HN 0.580 nan 8.190 nan 0.000 0.518 51 S N 2.659 118.314 115.700 -0.075 0.000 2.427 51 S HA -0.370 4.100 4.470 -0.000 0.000 0.231 51 S C 1.763 176.320 174.600 -0.072 0.000 1.045 51 S CA 2.072 60.257 58.200 -0.025 0.000 1.154 51 S CB -1.470 61.773 63.200 0.073 0.000 1.093 51 S HN 1.044 nan 8.310 nan 0.000 0.422 52 F N 1.495 121.411 119.950 -0.057 0.000 2.147 52 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 52 F C 2.351 178.119 175.800 -0.052 0.000 1.084 52 F CA 1.076 59.048 58.000 -0.046 0.000 1.268 52 F CB -0.865 38.109 39.000 -0.043 0.000 1.009 52 F HN 0.096 nan 8.300 nan 0.000 0.486 53 M N 1.601 120.302 119.600 -1.500 0.000 2.200 53 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 53 M C 1.451 177.475 176.300 -0.459 0.000 1.074 53 M CA 1.827 56.460 55.300 -1.112 0.000 1.098 53 M CB -1.009 30.968 32.600 -1.038 0.000 1.268 53 M HN 0.143 nan 8.290 nan 0.000 0.432 54 V N -0.821 118.892 119.914 -0.335 0.000 3.610 54 V HA 0.430 4.550 4.120 -0.000 0.000 0.285 54 V C -0.157 175.863 176.094 -0.123 0.000 1.012 54 V CA -0.878 61.311 62.300 -0.184 0.000 0.975 54 V CB 0.621 32.357 31.823 -0.145 0.000 1.247 54 V HN 0.416 nan 8.190 nan 0.000 0.424 55 K N 0.188 120.540 120.400 -0.079 0.000 2.716 55 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 55 K C -1.433 175.145 176.600 -0.036 0.000 1.004 55 K CA -0.343 55.915 56.287 -0.049 0.000 0.968 55 K CB 1.348 33.827 32.500 -0.035 0.000 1.214 55 K HN 0.688 nan 8.250 nan 0.000 0.476 56 V N 3.088 122.983 119.914 -0.032 0.000 2.572 56 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 56 V C -0.067 176.017 176.094 -0.016 0.000 1.039 56 V CA 0.079 62.365 62.300 -0.024 0.000 1.055 56 V CB 1.171 32.981 31.823 -0.021 0.000 0.969 56 V HN 0.708 nan 8.190 nan 0.000 0.482 57 E N 3.398 123.590 120.200 -0.013 0.000 2.502 57 E HA 0.393 4.743 4.350 -0.000 0.000 0.261 57 E C -0.353 176.243 176.600 -0.006 0.000 0.974 57 E CA -0.562 55.834 56.400 -0.008 0.000 0.795 57 E CB 0.909 30.606 29.700 -0.005 0.000 1.385 57 E HN 0.731 nan 8.360 nan 0.000 0.400 58 E N 0.000 120.197 120.200 -0.006 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 58 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440