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 2qp1_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N 0.090 120.490 120.400 -0.000 0.000 2.118 2 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 2 K C 1.423 178.024 176.600 0.000 0.000 1.049 2 K CA 2.249 58.536 56.287 0.000 0.000 1.016 2 K CB -1.086 31.414 32.500 -0.000 0.000 1.204 2 K HN 0.851 nan 8.250 nan 0.000 0.456 3 T N -2.325 112.229 114.554 0.000 0.000 3.254 3 T HA 0.252 4.602 4.350 -0.000 0.000 0.267 3 T C 0.091 174.790 174.700 -0.001 0.000 0.946 3 T CA -0.138 61.962 62.100 0.000 0.000 0.991 3 T CB 0.176 69.045 68.868 0.002 0.000 1.205 3 T HN 0.317 nan 8.240 nan 0.000 0.494 4 I N 2.020 122.589 120.570 -0.002 0.000 8.603 4 I HA -0.134 4.036 4.170 -0.000 0.000 0.126 4 I C -0.959 175.156 176.117 -0.004 0.000 1.853 4 I CA 0.120 61.418 61.300 -0.004 0.000 2.050 4 I CB -1.284 36.713 38.000 -0.006 0.000 3.850 4 I HN 0.474 nan 8.210 nan 0.000 0.173 5 K N 6.629 127.027 120.400 -0.003 0.000 2.182 5 K HA 0.828 5.148 4.320 -0.000 0.000 0.262 5 K C 0.012 176.607 176.600 -0.009 0.000 0.957 5 K CA -0.695 55.592 56.287 -0.001 0.000 0.842 5 K CB 1.999 34.502 32.500 0.004 0.000 1.099 5 K HN 0.379 nan 8.250 nan 0.000 0.438 6 I N 0.526 121.088 120.570 -0.013 0.000 3.100 6 I HA 0.570 4.740 4.170 -0.000 0.000 0.312 6 I C -0.222 175.882 176.117 -0.022 0.000 1.063 6 I CA -0.844 60.438 61.300 -0.030 0.000 1.031 6 I CB 1.763 39.730 38.000 -0.055 0.000 1.243 6 I HN 0.532 nan 8.210 nan 0.000 0.483 7 T N 0.997 115.527 114.554 -0.040 0.000 3.435 7 T HA 0.143 4.493 4.350 -0.000 0.000 0.344 7 T C 0.362 175.027 174.700 -0.059 0.000 1.211 7 T CA -0.425 61.660 62.100 -0.027 0.000 1.104 7 T CB 2.349 71.209 68.868 -0.013 0.000 1.196 7 T HN 0.580 nan 8.240 nan 0.000 0.471 8 Q N 2.204 121.972 119.800 -0.054 0.000 1.998 8 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 8 Q C 1.403 177.345 176.000 -0.098 0.000 1.002 8 Q CA 3.348 59.102 55.803 -0.083 0.000 0.858 8 Q CB -0.446 28.264 28.738 -0.046 0.000 0.932 8 Q HN 1.048 nan 8.270 nan 0.000 0.416 9 T N -2.601 111.916 114.554 -0.062 0.000 13.332 9 T HA -0.273 4.077 4.350 -0.000 0.000 0.417 9 T C 0.030 174.694 174.700 -0.059 0.000 1.456 9 T CA 1.594 63.658 62.100 -0.060 0.000 2.379 9 T CB -0.862 67.958 68.868 -0.081 0.000 2.783 9 T HN 0.406 nan 8.240 nan 0.000 0.576 10 R N 1.280 121.724 120.500 -0.093 0.000 2.670 10 R HA 0.646 4.986 4.340 -0.000 0.000 0.289 10 R C -0.178 176.081 176.300 -0.068 0.000 0.965 10 R CA -0.279 55.778 56.100 -0.071 0.000 0.899 10 R CB 1.953 32.207 30.300 -0.077 0.000 1.173 10 R HN 0.377 nan 8.270 nan 0.000 0.456 11 S N 1.064 116.747 115.700 -0.028 0.000 2.552 11 S HA 0.087 4.557 4.470 -0.000 0.000 0.289 11 S C 0.253 174.846 174.600 -0.011 0.000 1.304 11 S CA -0.285 57.907 58.200 -0.014 0.000 1.063 11 S CB 0.509 63.712 63.200 0.004 0.000 0.848 11 S HN 0.670 nan 8.310 nan 0.000 0.499 12 A N 6.045 128.859 122.820 -0.009 0.000 3.245 12 A HA 0.451 4.771 4.320 -0.000 0.000 0.282 12 A C 0.845 178.448 177.584 0.033 0.000 1.417 12 A CA -0.552 51.491 52.037 0.010 0.000 1.149 12 A CB -0.497 18.498 19.000 -0.008 0.000 1.155 12 A HN 0.926 nan 8.150 nan 0.000 0.602 13 I N -0.410 120.184 120.570 0.040 0.000 2.685 13 I HA 0.035 4.205 4.170 -0.000 0.000 0.251 13 I C 2.321 178.468 176.117 0.050 0.000 1.102 13 I CA 1.247 62.570 61.300 0.039 0.000 1.442 13 I CB 0.125 38.143 38.000 0.031 0.000 1.194 13 I HN 0.555 nan 8.210 nan 0.000 0.448 14 G N 0.451 109.290 108.800 0.064 0.000 2.939 14 G HA2 0.026 3.986 3.960 -0.000 0.000 0.210 14 G HA3 0.026 3.986 3.960 -0.000 0.000 0.210 14 G C 0.540 175.498 174.900 0.096 0.000 1.160 14 G CA -0.296 44.844 45.100 0.067 0.000 0.770 14 G HN 0.097 nan 8.290 nan 0.000 0.543 15 R N 0.620 121.206 120.500 0.143 0.000 2.638 15 R HA 0.145 4.485 4.340 -0.000 0.000 0.268 15 R C 0.626 177.016 176.300 0.150 0.000 1.006 15 R CA -0.250 55.996 56.100 0.243 0.000 1.088 15 R CB 0.172 30.657 30.300 0.308 0.000 0.950 15 R HN -0.013 nan 8.270 nan 0.000 0.419 16 L N 4.961 126.229 121.223 0.074 0.000 2.516 16 L HA -0.020 4.320 4.340 -0.000 0.000 0.288 16 L C -1.106 175.727 176.870 -0.062 0.000 1.246 16 L CA -0.974 53.804 54.840 -0.103 0.000 0.844 16 L CB -0.165 41.684 42.059 -0.348 0.000 1.106 16 L HN 0.504 nan 8.230 nan 0.000 0.509 17 P HA -0.143 nan 4.420 nan 0.000 0.215 17 P C 1.244 178.536 177.300 -0.014 0.000 1.153 17 P CA 1.200 64.290 63.100 -0.017 0.000 0.853 17 P CB 0.223 31.910 31.700 -0.022 0.000 0.788 18 K N -1.429 118.929 120.400 -0.069 0.000 2.360 18 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 18 K C 1.772 178.415 176.600 0.072 0.000 1.046 18 K CA 1.232 57.497 56.287 -0.036 0.000 0.945 18 K CB -0.556 31.891 32.500 -0.088 0.000 0.750 18 K HN 0.360 nan 8.250 nan 0.000 0.464 19 H N 0.711 119.807 119.070 0.044 0.000 2.300 19 H HA 0.094 4.650 4.556 -0.000 0.000 0.312 19 H C 1.815 177.157 175.328 0.023 0.000 1.057 19 H CA 0.906 56.987 56.048 0.054 0.000 1.380 19 H CB -0.104 29.718 29.762 0.100 0.000 1.424 19 H HN 0.050 nan 8.280 nan 0.000 0.534 20 K N 0.781 121.281 120.400 0.165 0.000 2.228 20 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 20 K C 2.193 178.823 176.600 0.049 0.000 1.045 20 K CA 1.083 57.415 56.287 0.076 0.000 0.931 20 K CB -0.068 32.465 32.500 0.057 0.000 0.727 20 K HN 0.186 nan 8.250 nan 0.000 0.458 21 A N 1.454 124.308 122.820 0.056 0.000 1.855 21 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 21 A C 2.436 180.039 177.584 0.031 0.000 1.191 21 A CA 2.300 54.358 52.037 0.036 0.000 0.613 21 A CB -1.246 17.774 19.000 0.033 0.000 0.829 21 A HN 0.500 nan 8.150 nan 0.000 0.442 22 T N -1.928 112.656 114.554 0.051 0.000 2.746 22 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 22 T C 1.821 176.521 174.700 -0.001 0.000 1.039 22 T CA 1.391 63.510 62.100 0.032 0.000 1.142 22 T CB -0.500 68.400 68.868 0.053 0.000 0.866 22 T HN 0.132 nan 8.240 nan 0.000 0.444 23 L N 0.451 121.673 121.223 -0.002 0.000 2.081 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 23 L C 2.547 179.390 176.870 -0.045 0.000 1.080 23 L CA 1.721 56.537 54.840 -0.039 0.000 0.754 23 L CB -1.175 40.867 42.059 -0.028 0.000 0.893 23 L HN 0.415 nan 8.230 nan 0.000 0.433 24 L N 0.132 121.343 121.223 -0.020 0.000 2.005 24 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 24 L C 2.420 179.275 176.870 -0.026 0.000 1.072 24 L CA 2.251 57.079 54.840 -0.020 0.000 0.744 24 L CB -1.311 40.746 42.059 -0.004 0.000 0.895 24 L HN 0.174 nan 8.230 nan 0.000 0.433 25 G N -0.204 108.585 108.800 -0.018 0.000 2.485 25 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 25 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 25 G C 1.513 176.393 174.900 -0.032 0.000 1.115 25 G CA 1.130 46.219 45.100 -0.018 0.000 0.751 25 G HN 0.451 nan 8.290 nan 0.000 0.567 26 L N 0.286 121.478 121.223 -0.052 0.000 2.591 26 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 26 L C 2.208 179.009 176.870 -0.114 0.000 1.133 26 L CA 0.385 55.179 54.840 -0.076 0.000 0.880 26 L CB -0.166 41.839 42.059 -0.091 0.000 1.033 26 L HN 0.379 nan 8.230 nan 0.000 0.450 27 G N 0.843 109.582 108.800 -0.100 0.000 2.196 27 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 27 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 27 G C 0.370 175.099 174.900 -0.285 0.000 0.975 27 G CA 0.043 45.073 45.100 -0.116 0.000 0.648 27 G HN 0.311 nan 8.290 nan 0.000 0.538 28 L N 0.337 121.361 121.223 -0.331 0.000 2.456 28 L HA 0.339 4.679 4.340 -0.000 0.000 0.277 28 L C 1.770 178.495 176.870 -0.241 0.000 1.124 28 L CA -0.300 54.251 54.840 -0.481 0.000 0.880 28 L CB 0.330 42.221 42.059 -0.281 0.000 1.192 28 L HN 0.198 nan 8.230 nan 0.000 0.463 29 R N 2.352 122.784 120.500 -0.114 0.000 1.906 29 R HA 0.204 4.544 4.340 -0.000 0.000 0.186 29 R C 1.136 177.490 176.300 0.090 0.000 1.615 29 R CA -0.270 55.887 56.100 0.095 0.000 1.265 29 R CB 0.041 30.477 30.300 0.227 0.000 0.976 29 R HN 0.477 nan 8.270 nan 0.000 0.487 30 R N 0.673 121.267 120.500 0.156 0.000 2.234 30 R HA 0.042 4.382 4.340 -0.000 0.000 0.102 30 R C 2.084 178.424 176.300 0.066 0.000 0.560 30 R CA 0.858 57.008 56.100 0.083 0.000 1.847 30 R CB -0.385 29.952 30.300 0.062 0.000 0.534 30 R HN 0.375 nan 8.270 nan 0.000 0.684 31 I N -4.333 116.266 120.570 0.049 0.000 3.366 31 I HA 0.371 4.541 4.170 -0.000 0.000 0.267 31 I C 1.647 177.788 176.117 0.041 0.000 1.149 31 I CA 0.729 62.045 61.300 0.026 0.000 1.436 31 I CB -0.622 37.382 38.000 0.006 0.000 1.379 31 I HN 0.465 nan 8.210 nan 0.000 0.460 32 G N 0.708 109.529 108.800 0.035 0.000 3.155 32 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.213 32 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.213 32 G C 1.229 176.159 174.900 0.050 0.000 1.196 32 G CA 0.076 45.192 45.100 0.027 0.000 0.846 32 G HN 0.424 nan 8.290 nan 0.000 0.516 33 H N 1.850 120.907 119.070 -0.021 0.000 2.472 33 H HA -0.126 4.430 4.556 -0.000 0.000 0.295 33 H C 0.744 176.060 175.328 -0.019 0.000 1.051 33 H CA 2.156 58.192 56.048 -0.020 0.000 1.138 33 H CB -0.563 29.186 29.762 -0.022 0.000 1.404 33 H HN 0.226 nan 8.280 nan 0.000 0.603 34 T N -0.174 114.564 114.554 0.306 0.000 0.709 34 T HA -0.098 4.252 4.350 -0.000 0.000 0.756 34 T C -0.520 174.328 174.700 0.247 0.000 0.989 34 T CA 0.567 62.769 62.100 0.170 0.000 3.990 34 T CB -1.312 67.603 68.868 0.078 0.000 2.255 34 T HN 0.471 nan 8.240 nan 0.000 0.391 35 V N 2.496 122.490 119.914 0.133 0.000 3.102 35 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 35 V C -0.624 175.493 176.094 0.038 0.000 1.135 35 V CA -0.806 61.560 62.300 0.110 0.000 1.022 35 V CB 2.368 34.238 31.823 0.079 0.000 1.056 35 V HN 0.847 nan 8.190 nan 0.000 0.436 36 E N 2.479 122.699 120.200 0.034 0.000 2.171 36 E HA 0.580 4.930 4.350 -0.000 0.000 0.271 36 E C -0.325 176.280 176.600 0.008 0.000 0.916 36 E CA -0.425 55.984 56.400 0.015 0.000 0.774 36 E CB 2.046 31.756 29.700 0.015 0.000 1.128 36 E HN 0.631 nan 8.360 nan 0.000 0.403 37 R N 2.479 122.978 120.500 -0.000 0.000 2.520 37 R HA 0.384 4.724 4.340 -0.000 0.000 0.108 37 R C -0.582 175.716 176.300 -0.002 0.000 1.329 37 R CA 0.022 56.120 56.100 -0.004 0.000 1.130 37 R CB 0.620 30.913 30.300 -0.012 0.000 0.965 37 R HN 0.455 nan 8.270 nan 0.000 0.405 38 E N -1.197 119.000 120.200 -0.004 0.000 2.460 38 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 38 E C -1.469 175.128 176.600 -0.004 0.000 1.010 38 E CA -0.582 55.817 56.400 -0.003 0.000 0.838 38 E CB 1.448 31.146 29.700 -0.002 0.000 1.448 38 E HN 0.311 nan 8.360 nan 0.000 0.462 39 D N 0.183 120.582 120.400 -0.003 0.000 2.525 39 D HA 0.136 4.776 4.640 -0.000 0.000 0.229 39 D C -0.740 175.559 176.300 -0.002 0.000 1.202 39 D CA 0.028 54.026 54.000 -0.002 0.000 0.828 39 D CB 0.214 41.013 40.800 -0.002 0.000 1.008 39 D HN 0.246 nan 8.370 nan 0.000 0.493 40 T N 1.158 115.711 114.554 -0.002 0.000 2.884 40 T HA 0.138 4.488 4.350 -0.000 0.000 0.298 40 T C -1.495 173.205 174.700 -0.001 0.000 0.998 40 T CA -1.180 60.919 62.100 -0.001 0.000 1.124 40 T CB 1.790 70.658 68.868 -0.001 0.000 0.931 40 T HN -0.005 nan 8.240 nan 0.000 0.531 41 P HA -0.196 nan 4.420 nan 0.000 0.217 41 P C 1.370 178.672 177.300 0.002 0.000 1.151 41 P CA 1.153 64.254 63.100 0.002 0.000 0.849 41 P CB 0.074 31.775 31.700 0.003 0.000 0.787 42 A N -0.200 122.621 122.820 0.002 0.000 1.834 42 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 42 A C 2.201 179.786 177.584 0.000 0.000 1.203 42 A CA 2.188 54.226 52.037 0.002 0.000 0.621 42 A CB -1.753 17.247 19.000 0.001 0.000 0.841 42 A HN 0.258 nan 8.150 nan 0.000 0.446 43 I N -0.871 119.698 120.570 -0.003 0.000 2.208 43 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 43 I C 2.220 178.333 176.117 -0.007 0.000 1.097 43 I CA 2.470 63.766 61.300 -0.007 0.000 1.363 43 I CB -0.268 37.727 38.000 -0.009 0.000 1.051 43 I HN 0.261 nan 8.210 nan 0.000 0.413 44 R N 1.144 121.642 120.500 -0.004 0.000 2.249 44 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 44 R C 2.043 178.344 176.300 0.000 0.000 1.121 44 R CA 1.503 57.601 56.100 -0.003 0.000 0.997 44 R CB -1.196 29.104 30.300 -0.001 0.000 0.867 44 R HN 0.574 nan 8.270 nan 0.000 0.465 45 G N -0.592 108.209 108.800 0.003 0.000 2.441 45 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.212 45 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.212 45 G C 1.341 176.248 174.900 0.011 0.000 1.164 45 G CA 0.434 45.539 45.100 0.009 0.000 0.811 45 G HN 0.276 nan 8.290 nan 0.000 0.535 46 M N 0.555 120.158 119.600 0.005 0.000 2.108 46 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 46 M C 2.439 178.735 176.300 -0.008 0.000 1.066 46 M CA 1.065 56.367 55.300 0.004 0.000 1.107 46 M CB -0.437 32.159 32.600 -0.006 0.000 1.356 46 M HN 0.100 nan 8.290 nan 0.000 0.406 47 I N 0.665 121.225 120.570 -0.016 0.000 2.069 47 I HA -0.367 3.803 4.170 -0.000 0.000 0.237 47 I C 2.168 178.274 176.117 -0.018 0.000 1.053 47 I CA 1.898 63.181 61.300 -0.029 0.000 1.311 47 I CB -1.767 36.218 38.000 -0.024 0.000 1.030 47 I HN 0.536 nan 8.210 nan 0.000 0.398 48 N N 0.670 119.372 118.700 0.002 0.000 2.132 48 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 48 N C 1.885 177.420 175.510 0.041 0.000 1.015 48 N CA 1.446 54.509 53.050 0.021 0.000 0.864 48 N CB 0.090 38.592 38.487 0.024 0.000 1.006 48 N HN 0.387 nan 8.380 nan 0.000 0.430 49 A N 0.618 123.461 122.820 0.038 0.000 1.917 49 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 49 A C 1.823 179.426 177.584 0.031 0.000 1.182 49 A CA 2.056 54.133 52.037 0.068 0.000 0.633 49 A CB -0.570 18.476 19.000 0.078 0.000 0.819 49 A HN 0.361 nan 8.150 nan 0.000 0.448 50 V N -2.047 117.837 119.914 -0.050 0.000 3.043 50 V HA 0.203 4.323 4.120 -0.000 0.000 0.357 50 V C 1.431 177.411 176.094 -0.191 0.000 1.372 50 V CA 0.563 62.743 62.300 -0.199 0.000 1.214 50 V CB -0.937 30.705 31.823 -0.301 0.000 1.224 50 V HN 0.574 nan 8.190 nan 0.000 0.507 51 S N 2.372 118.078 115.700 0.009 0.000 2.378 51 S HA -0.349 4.121 4.470 -0.000 0.000 0.229 51 S C 1.745 176.347 174.600 0.005 0.000 1.052 51 S CA 2.111 60.322 58.200 0.019 0.000 1.084 51 S CB -1.289 61.957 63.200 0.076 0.000 0.950 51 S HN 1.044 nan 8.310 nan 0.000 0.440 52 F N 1.117 121.026 119.950 -0.068 0.000 2.171 52 F HA 0.120 4.647 4.527 -0.000 0.000 0.300 52 F C 2.323 178.088 175.800 -0.058 0.000 1.090 52 F CA 0.677 58.645 58.000 -0.054 0.000 1.293 52 F CB -0.793 38.178 39.000 -0.049 0.000 1.013 52 F HN 0.137 nan 8.300 nan 0.000 0.486 53 M N 1.086 119.889 119.600 -1.328 0.000 2.101 53 M HA -0.021 4.459 4.480 -0.000 0.000 0.259 53 M C 1.156 177.198 176.300 -0.430 0.000 1.083 53 M CA 1.761 56.458 55.300 -1.005 0.000 1.114 53 M CB -0.275 31.713 32.600 -1.019 0.000 1.281 53 M HN 0.137 nan 8.290 nan 0.000 0.422 54 V N -0.270 119.448 119.914 -0.326 0.000 3.385 54 V HA 0.230 4.350 4.120 -0.000 0.000 0.301 54 V C -0.326 175.694 176.094 -0.123 0.000 1.082 54 V CA -0.602 61.588 62.300 -0.184 0.000 1.085 54 V CB 0.874 32.607 31.823 -0.149 0.000 1.152 54 V HN 0.427 nan 8.190 nan 0.000 0.465 55 K N 1.243 121.594 120.400 -0.081 0.000 2.716 55 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 55 K C -1.505 175.073 176.600 -0.037 0.000 1.004 55 K CA -0.490 55.767 56.287 -0.050 0.000 0.968 55 K CB 1.691 34.167 32.500 -0.040 0.000 1.214 55 K HN 0.733 nan 8.250 nan 0.000 0.476 56 V N 3.164 123.059 119.914 -0.031 0.000 2.583 56 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 56 V C 0.476 176.562 176.094 -0.014 0.000 1.051 56 V CA -0.172 62.115 62.300 -0.023 0.000 1.010 56 V CB 1.498 33.309 31.823 -0.021 0.000 0.988 56 V HN 0.752 nan 8.190 nan 0.000 0.478 57 E N 2.471 122.665 120.200 -0.010 0.000 3.388 57 E HA 0.181 4.531 4.350 -0.000 0.000 0.214 57 E C 0.202 176.799 176.600 -0.004 0.000 1.040 57 E CA -0.328 56.068 56.400 -0.006 0.000 1.327 57 E CB 0.626 30.323 29.700 -0.005 0.000 1.243 57 E HN 0.961 nan 8.360 nan 0.000 0.444 58 E N 0.000 120.197 120.200 -0.005 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 58 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440