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 1vt2_1_Z 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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 K N 0.049 120.445 120.400 -0.006 0.000 0.828 2 K HA -0.184 4.136 4.320 -0.000 0.000 0.748 2 K C 0.507 177.102 176.600 -0.009 0.000 2.472 2 K CA 1.256 57.539 56.287 -0.008 0.000 1.651 2 K CB -0.949 31.546 32.500 -0.009 0.000 2.739 2 K HN 1.029 nan 8.250 nan 0.000 0.233 3 T N -0.965 113.582 114.554 -0.011 0.000 3.115 3 T HA 0.227 4.577 4.350 -0.000 0.000 0.256 3 T C -0.197 174.494 174.700 -0.015 0.000 0.970 3 T CA 0.092 62.186 62.100 -0.012 0.000 1.010 3 T CB 0.234 69.096 68.868 -0.011 0.000 1.151 3 T HN 0.515 nan 8.240 nan 0.000 0.479 4 I N 2.456 123.016 120.570 -0.017 0.000 8.813 4 I HA -0.160 4.010 4.170 -0.000 0.000 0.126 4 I C -0.236 175.866 176.117 -0.026 0.000 1.855 4 I CA -0.066 61.222 61.300 -0.021 0.000 2.050 4 I CB -0.605 37.383 38.000 -0.019 0.000 3.888 4 I HN 0.375 nan 8.210 nan 0.000 0.173 5 K N 6.165 126.546 120.400 -0.032 0.000 2.095 5 K HA 0.802 5.122 4.320 -0.000 0.000 0.252 5 K C -0.173 176.402 176.600 -0.041 0.000 0.977 5 K CA -0.926 55.336 56.287 -0.041 0.000 0.900 5 K CB 1.944 34.413 32.500 -0.052 0.000 1.060 5 K HN 0.345 nan 8.250 nan 0.000 0.449 6 I N 0.831 121.374 120.570 -0.045 0.000 2.797 6 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 6 I C -0.087 176.001 176.117 -0.048 0.000 1.033 6 I CA -0.628 60.645 61.300 -0.045 0.000 1.071 6 I CB 1.790 39.766 38.000 -0.040 0.000 1.255 6 I HN 0.635 nan 8.210 nan 0.000 0.445 7 T N 2.019 116.546 114.554 -0.046 0.000 2.885 7 T HA 0.250 4.600 4.350 -0.000 0.000 0.322 7 T C 0.300 174.975 174.700 -0.042 0.000 1.387 7 T CA -0.478 61.599 62.100 -0.039 0.000 1.041 7 T CB 2.832 71.678 68.868 -0.037 0.000 1.287 7 T HN 0.619 nan 8.240 nan 0.000 0.491 8 Q N 0.719 120.500 119.800 -0.031 0.000 2.178 8 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 8 Q C 1.589 177.568 176.000 -0.034 0.000 0.960 8 Q CA 1.809 57.588 55.803 -0.040 0.000 0.843 8 Q CB 0.047 28.771 28.738 -0.023 0.000 0.927 8 Q HN 1.124 nan 8.270 nan 0.000 0.487 9 T N -2.727 111.818 114.554 -0.014 0.000 9.777 9 T HA -0.320 4.030 4.350 -0.000 0.000 0.380 9 T C 0.190 174.897 174.700 0.012 0.000 1.708 9 T CA 1.753 63.852 62.100 -0.002 0.000 2.643 9 T CB -1.228 67.639 68.868 -0.003 0.000 2.761 9 T HN 0.372 nan 8.240 nan 0.000 1.136 10 R N 1.771 122.277 120.500 0.010 0.000 2.507 10 R HA 0.538 4.878 4.340 -0.000 0.000 0.298 10 R C 0.014 176.333 176.300 0.032 0.000 1.087 10 R CA 0.106 56.228 56.100 0.037 0.000 0.917 10 R CB 1.917 32.264 30.300 0.079 0.000 1.173 10 R HN 0.569 nan 8.270 nan 0.000 0.472 11 S N 1.473 117.194 115.700 0.036 0.000 2.563 11 S HA -0.002 4.468 4.470 -0.000 0.000 0.294 11 S C 0.848 175.479 174.600 0.051 0.000 1.279 11 S CA -0.230 57.991 58.200 0.034 0.000 1.069 11 S CB 1.135 64.355 63.200 0.033 0.000 0.828 11 S HN 0.682 nan 8.310 nan 0.000 0.497 12 A N 4.965 127.811 122.820 0.043 0.000 3.117 12 A HA 0.390 4.710 4.320 -0.000 0.000 0.255 12 A C 0.986 178.610 177.584 0.066 0.000 1.583 12 A CA -0.661 51.415 52.037 0.065 0.000 1.234 12 A CB -0.858 18.170 19.000 0.046 0.000 1.076 12 A HN 0.904 nan 8.150 nan 0.000 0.653 13 I N -0.043 120.564 120.570 0.062 0.000 2.716 13 I HA -0.073 4.097 4.170 -0.000 0.000 0.222 13 I C 2.505 178.654 176.117 0.054 0.000 1.055 13 I CA 1.129 62.458 61.300 0.049 0.000 1.397 13 I CB -0.685 37.338 38.000 0.039 0.000 1.230 13 I HN 0.431 nan 8.210 nan 0.000 0.412 14 G N 1.041 109.872 108.800 0.052 0.000 2.740 14 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 14 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 14 G C 0.656 175.591 174.900 0.059 0.000 1.148 14 G CA 0.086 45.212 45.100 0.045 0.000 0.795 14 G HN 0.127 nan 8.290 nan 0.000 0.526 15 R N -0.364 120.192 120.500 0.094 0.000 2.560 15 R HA 0.374 4.714 4.340 -0.000 0.000 0.270 15 R C 0.764 177.110 176.300 0.077 0.000 1.074 15 R CA -0.757 55.426 56.100 0.139 0.000 1.140 15 R CB 0.381 30.833 30.300 0.254 0.000 1.073 15 R HN -0.043 nan 8.270 nan 0.000 0.527 16 L N 3.326 124.561 121.223 0.020 0.000 2.483 16 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 16 L C -1.343 175.496 176.870 -0.051 0.000 1.213 16 L CA -1.063 53.721 54.840 -0.093 0.000 0.843 16 L CB 0.021 41.898 42.059 -0.304 0.000 1.107 16 L HN 0.457 nan 8.230 nan 0.000 0.487 17 P HA -0.080 nan 4.420 nan 0.000 0.226 17 P C 1.278 178.576 177.300 -0.002 0.000 1.153 17 P CA 1.002 64.097 63.100 -0.008 0.000 0.777 17 P CB 0.204 31.896 31.700 -0.012 0.000 0.794 18 K N -1.597 118.777 120.400 -0.042 0.000 2.400 18 K HA -0.055 4.265 4.320 -0.000 0.000 0.194 18 K C 1.385 178.060 176.600 0.125 0.000 1.033 18 K CA 0.578 56.865 56.287 -0.000 0.000 1.021 18 K CB 0.054 32.529 32.500 -0.042 0.000 0.808 18 K HN 0.139 nan 8.250 nan 0.000 0.505 19 H N 0.418 119.511 119.070 0.039 0.000 2.388 19 H HA 0.103 4.659 4.556 -0.000 0.000 0.304 19 H C 1.464 176.798 175.328 0.009 0.000 1.049 19 H CA 0.790 56.856 56.048 0.030 0.000 1.371 19 H CB 0.076 29.881 29.762 0.073 0.000 1.436 19 H HN 0.039 nan 8.280 nan 0.000 0.544 20 K N 0.878 121.369 120.400 0.151 0.000 2.077 20 K HA -0.218 4.102 4.320 -0.000 0.000 0.213 20 K C 2.292 178.925 176.600 0.055 0.000 1.051 20 K CA 1.643 57.977 56.287 0.078 0.000 0.929 20 K CB -0.203 32.330 32.500 0.054 0.000 0.715 20 K HN 0.197 nan 8.250 nan 0.000 0.451 21 A N 1.254 124.108 122.820 0.056 0.000 1.859 21 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 21 A C 2.317 179.921 177.584 0.035 0.000 1.198 21 A CA 2.615 54.676 52.037 0.040 0.000 0.629 21 A CB -1.492 17.531 19.000 0.038 0.000 0.830 21 A HN 0.551 nan 8.150 nan 0.000 0.446 22 T N -2.568 112.015 114.554 0.048 0.000 3.139 22 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 22 T C 1.270 175.966 174.700 -0.006 0.000 1.164 22 T CA 1.269 63.382 62.100 0.021 0.000 1.075 22 T CB -0.241 68.639 68.868 0.020 0.000 0.904 22 T HN 0.121 nan 8.240 nan 0.000 0.540 23 L N -0.632 120.591 121.223 0.000 0.000 2.425 23 L HA 0.395 4.735 4.340 -0.000 0.000 0.215 23 L C 1.914 178.784 176.870 -0.000 0.000 1.065 23 L CA 0.461 55.294 54.840 -0.011 0.000 0.842 23 L CB -0.935 41.116 42.059 -0.014 0.000 1.033 23 L HN 0.305 nan 8.230 nan 0.000 0.474 24 L N 0.031 121.259 121.223 0.008 0.000 2.633 24 L HA 0.038 4.378 4.340 -0.000 0.000 0.235 24 L C 2.049 178.922 176.870 0.005 0.000 1.163 24 L CA 1.145 55.989 54.840 0.007 0.000 0.859 24 L CB -1.395 40.670 42.059 0.011 0.000 0.973 24 L HN 0.223 nan 8.230 nan 0.000 0.451 25 G N -2.435 106.367 108.800 0.004 0.000 2.944 25 G HA2 0.149 4.109 3.960 -0.000 0.000 0.220 25 G HA3 0.149 4.109 3.960 -0.000 0.000 0.220 25 G C 1.255 176.154 174.900 -0.001 0.000 1.100 25 G CA -0.123 44.978 45.100 0.003 0.000 0.780 25 G HN 0.317 nan 8.290 nan 0.000 0.539 26 L N 0.344 121.565 121.223 -0.005 0.000 2.693 26 L HA 0.347 4.687 4.340 -0.000 0.000 0.235 26 L C 1.446 178.319 176.870 0.004 0.000 1.127 26 L CA 0.305 55.142 54.840 -0.006 0.000 0.914 26 L CB 0.494 42.543 42.059 -0.018 0.000 1.193 26 L HN 0.196 nan 8.230 nan 0.000 0.502 27 G N 2.287 111.090 108.800 0.005 0.000 2.415 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.283 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.283 27 G C -0.353 174.559 174.900 0.019 0.000 1.014 27 G CA 0.443 45.549 45.100 0.009 0.000 1.323 27 G HN 0.383 nan 8.290 nan 0.000 0.502 28 L N -1.738 119.493 121.223 0.014 0.000 2.710 28 L HA 0.690 5.030 4.340 -0.000 0.000 0.262 28 L C 0.362 177.239 176.870 0.013 0.000 0.940 28 L CA -1.397 53.458 54.840 0.025 0.000 0.944 28 L CB 0.885 42.960 42.059 0.028 0.000 1.348 28 L HN 0.145 nan 8.230 nan 0.000 0.425 29 R N 1.855 122.362 120.500 0.012 0.000 1.986 29 R HA 0.348 4.688 4.340 -0.000 0.000 0.208 29 R C 0.595 176.902 176.300 0.011 0.000 1.376 29 R CA 0.195 56.298 56.100 0.005 0.000 1.075 29 R CB -0.034 30.263 30.300 -0.005 0.000 0.925 29 R HN 0.620 nan 8.270 nan 0.000 0.475 30 R N 1.318 121.826 120.500 0.014 0.000 3.151 30 R HA 0.061 4.401 4.340 -0.000 0.000 0.283 30 R C 0.595 176.908 176.300 0.021 0.000 1.140 30 R CA 0.028 56.139 56.100 0.017 0.000 1.162 30 R CB -0.292 30.021 30.300 0.021 0.000 1.121 30 R HN 0.309 nan 8.270 nan 0.000 0.552 31 I N -1.374 119.208 120.570 0.020 0.000 2.382 31 I HA 0.299 4.469 4.170 -0.000 0.000 0.297 31 I C 0.097 176.225 176.117 0.018 0.000 1.172 31 I CA 0.130 61.439 61.300 0.015 0.000 1.825 31 I CB -0.633 37.374 38.000 0.013 0.000 1.509 31 I HN 0.652 nan 8.210 nan 0.000 0.842 32 G N 3.803 112.617 108.800 0.025 0.000 3.313 32 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.563 32 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.563 32 G C 0.124 175.063 174.900 0.066 0.000 1.037 32 G CA 0.149 45.265 45.100 0.027 0.000 0.848 32 G HN 0.956 nan 8.290 nan 0.000 0.416 33 H N 1.728 120.791 119.070 -0.013 0.000 2.563 33 H HA 0.118 4.674 4.556 -0.000 0.000 0.272 33 H C 1.790 177.111 175.328 -0.011 0.000 1.005 33 H CA 2.010 58.052 56.048 -0.011 0.000 1.171 33 H CB 0.018 29.774 29.762 -0.010 0.000 1.351 33 H HN 1.379 nan 8.280 nan 0.000 0.602 34 T N -0.842 113.649 114.554 -0.105 0.000 3.655 34 T HA -0.204 4.146 4.350 -0.000 0.000 0.396 34 T C -0.033 174.528 174.700 -0.232 0.000 0.764 34 T CA 0.547 62.553 62.100 -0.158 0.000 2.058 34 T CB -2.383 66.386 68.868 -0.164 0.000 1.737 34 T HN 0.272 nan 8.240 nan 0.000 0.746 35 V N 1.355 121.198 119.914 -0.119 0.000 2.461 35 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 35 V C 0.734 176.799 176.094 -0.048 0.000 1.047 35 V CA -0.395 61.867 62.300 -0.063 0.000 0.955 35 V CB 1.427 33.294 31.823 0.073 0.000 0.988 35 V HN 0.617 nan 8.190 nan 0.000 0.471 36 E N 6.590 126.763 120.200 -0.046 0.000 2.130 36 E HA 0.298 4.648 4.350 -0.000 0.000 0.284 36 E C 0.065 176.659 176.600 -0.010 0.000 1.018 36 E CA -0.514 55.867 56.400 -0.031 0.000 0.817 36 E CB 1.130 30.809 29.700 -0.035 0.000 1.078 36 E HN 0.730 nan 8.360 nan 0.000 0.396 37 R N 3.317 123.811 120.500 -0.011 0.000 1.730 37 R HA 0.347 4.687 4.340 -0.000 0.000 0.132 37 R C 0.161 176.458 176.300 -0.006 0.000 2.109 37 R CA 0.400 56.497 56.100 -0.004 0.000 1.772 37 R CB 0.262 30.558 30.300 -0.007 0.000 1.311 37 R HN 0.602 nan 8.270 nan 0.000 0.482 38 E N -1.270 118.925 120.200 -0.008 0.000 2.394 38 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 38 E C -1.551 175.044 176.600 -0.009 0.000 1.065 38 E CA -0.424 55.971 56.400 -0.007 0.000 0.885 38 E CB 1.465 31.163 29.700 -0.005 0.000 1.659 38 E HN 0.271 nan 8.360 nan 0.000 0.462 39 D N 0.915 121.310 120.400 -0.008 0.000 2.739 39 D HA 0.249 4.889 4.640 -0.000 0.000 0.335 39 D C -1.245 175.052 176.300 -0.007 0.000 1.216 39 D CA -0.089 53.906 54.000 -0.008 0.000 0.808 39 D CB 0.181 40.976 40.800 -0.008 0.000 1.121 39 D HN 0.172 nan 8.370 nan 0.000 0.499 40 T N 1.171 115.721 114.554 -0.006 0.000 2.837 40 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 40 T C -1.768 172.928 174.700 -0.005 0.000 0.984 40 T CA -1.478 60.619 62.100 -0.005 0.000 1.049 40 T CB 1.877 70.743 68.868 -0.004 0.000 0.947 40 T HN -0.023 nan 8.240 nan 0.000 0.472 41 P HA 0.007 nan 4.420 nan 0.000 0.234 41 P C 0.891 178.189 177.300 -0.003 0.000 1.162 41 P CA 0.310 63.408 63.100 -0.004 0.000 0.759 41 P CB 0.003 31.701 31.700 -0.002 0.000 0.813 42 A N 0.435 123.253 122.820 -0.003 0.000 1.844 42 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 42 A C 1.766 179.347 177.584 -0.005 0.000 1.221 42 A CA 1.340 53.375 52.037 -0.002 0.000 0.607 42 A CB -1.305 17.694 19.000 -0.001 0.000 0.878 42 A HN 0.227 nan 8.150 nan 0.000 0.451 43 I N -1.911 118.655 120.570 -0.007 0.000 3.111 43 I HA 0.147 4.317 4.170 -0.000 0.000 0.272 43 I C 1.799 177.906 176.117 -0.016 0.000 1.268 43 I CA 1.392 62.686 61.300 -0.011 0.000 1.467 43 I CB -0.424 37.570 38.000 -0.011 0.000 1.087 43 I HN 0.271 nan 8.210 nan 0.000 0.467 44 R N 1.018 121.510 120.500 -0.014 0.000 2.334 44 R HA 0.261 4.601 4.340 -0.000 0.000 0.216 44 R C 1.862 178.153 176.300 -0.014 0.000 0.905 44 R CA 0.569 56.660 56.100 -0.016 0.000 1.064 44 R CB -0.112 30.180 30.300 -0.013 0.000 1.046 44 R HN 0.443 nan 8.270 nan 0.000 0.508 45 G N 0.105 108.898 108.800 -0.010 0.000 2.662 45 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 45 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 45 G C 1.236 176.131 174.900 -0.009 0.000 1.141 45 G CA -0.114 44.983 45.100 -0.006 0.000 0.797 45 G HN 0.189 nan 8.290 nan 0.000 0.531 46 M N 0.432 120.023 119.600 -0.015 0.000 2.288 46 M HA 0.146 4.626 4.480 -0.000 0.000 0.266 46 M C 2.245 178.516 176.300 -0.050 0.000 1.072 46 M CA 0.479 55.765 55.300 -0.024 0.000 1.132 46 M CB -0.150 32.437 32.600 -0.022 0.000 1.386 46 M HN 0.046 nan 8.290 nan 0.000 0.432 47 I N 2.044 122.585 120.570 -0.048 0.000 2.069 47 I HA -0.361 3.809 4.170 -0.000 0.000 0.237 47 I C 2.424 178.498 176.117 -0.072 0.000 1.053 47 I CA 1.938 63.199 61.300 -0.066 0.000 1.311 47 I CB -1.716 36.256 38.000 -0.047 0.000 1.030 47 I HN 0.497 nan 8.210 nan 0.000 0.398 48 N N 2.302 120.978 118.700 -0.041 0.000 2.192 48 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 48 N C 1.684 177.177 175.510 -0.028 0.000 1.013 48 N CA 1.978 55.013 53.050 -0.024 0.000 0.863 48 N CB -0.597 37.888 38.487 -0.003 0.000 0.990 48 N HN 0.365 nan 8.380 nan 0.000 0.430 49 A N 1.364 124.159 122.820 -0.042 0.000 1.834 49 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 49 A C 1.899 179.374 177.584 -0.181 0.000 1.203 49 A CA 2.531 54.540 52.037 -0.047 0.000 0.621 49 A CB -1.117 17.865 19.000 -0.029 0.000 0.841 49 A HN 0.453 nan 8.150 nan 0.000 0.446 50 V N -0.758 118.972 119.914 -0.306 0.000 3.067 50 V HA 0.272 4.392 4.120 -0.000 0.000 0.388 50 V C 1.372 177.121 176.094 -0.575 0.000 1.330 50 V CA 0.596 62.538 62.300 -0.597 0.000 1.501 50 V CB -1.073 30.454 31.823 -0.494 0.000 1.382 50 V HN 0.659 nan 8.190 nan 0.000 0.532 51 S N 2.423 117.913 115.700 -0.351 0.000 2.368 51 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 51 S C 1.544 176.040 174.600 -0.174 0.000 1.029 51 S CA 1.445 59.539 58.200 -0.176 0.000 0.988 51 S CB -0.818 62.374 63.200 -0.012 0.000 0.838 51 S HN 0.907 nan 8.310 nan 0.000 0.462 52 F N 1.879 121.793 119.950 -0.060 0.000 2.788 52 F HA 0.405 4.932 4.527 0.000 0.000 0.300 52 F C 0.945 176.726 175.800 -0.032 0.000 1.229 52 F CA -0.348 57.631 58.000 -0.036 0.000 1.446 52 F CB -1.046 37.939 39.000 -0.025 0.000 1.118 52 F HN 0.201 nan 8.300 nan 0.000 0.579 53 M N 0.905 120.290 119.600 -0.358 0.000 4.494 53 M HA 0.490 4.970 4.480 -0.000 0.000 0.546 53 M C -1.164 175.022 176.300 -0.191 0.000 2.065 53 M CA -0.543 54.619 55.300 -0.231 0.000 0.552 53 M CB 0.999 33.420 32.600 -0.298 0.000 1.463 53 M HN -0.095 nan 8.290 nan 0.000 0.596 54 V N -2.230 117.599 119.914 -0.142 0.000 2.697 54 V HA 0.659 4.779 4.120 -0.000 0.000 0.300 54 V C -1.231 174.824 176.094 -0.064 0.000 1.115 54 V CA -0.594 61.644 62.300 -0.103 0.000 0.912 54 V CB 2.210 33.960 31.823 -0.122 0.000 1.024 54 V HN 0.358 nan 8.190 nan 0.000 0.431 55 K N 2.973 123.345 120.400 -0.047 0.000 2.185 55 K HA 0.743 5.063 4.320 -0.000 0.000 0.269 55 K C -1.299 175.279 176.600 -0.036 0.000 0.987 55 K CA -0.538 55.729 56.287 -0.034 0.000 0.865 55 K CB 1.974 34.459 32.500 -0.025 0.000 1.090 55 K HN 0.756 nan 8.250 nan 0.000 0.450 56 V N 3.982 123.878 119.914 -0.030 0.000 2.384 56 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 56 V C -0.062 176.017 176.094 -0.025 0.000 1.020 56 V CA -0.768 61.514 62.300 -0.030 0.000 0.850 56 V CB 1.435 33.241 31.823 -0.029 0.000 0.987 56 V HN 0.730 nan 8.190 nan 0.000 0.436 57 E N 3.587 123.771 120.200 -0.027 0.000 2.146 57 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 57 E C -0.459 176.129 176.600 -0.021 0.000 0.989 57 E CA -0.455 55.931 56.400 -0.023 0.000 0.799 57 E CB 1.306 30.990 29.700 -0.027 0.000 1.088 57 E HN 0.714 nan 8.360 nan 0.000 0.397 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440