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 3e1d_1_R 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 K N 0.384 120.786 120.400 0.004 0.000 4.007 2 K HA -0.156 4.164 4.320 0.000 0.000 0.279 2 K C 0.216 176.817 176.600 0.001 0.000 0.919 2 K CA 1.379 57.668 56.287 0.003 0.000 0.800 2 K CB -1.776 30.728 32.500 0.006 0.000 1.572 2 K HN 0.805 nan 8.250 nan 0.000 0.443 3 T N 0.681 115.234 114.554 -0.001 0.000 3.403 3 T HA 0.232 4.582 4.350 0.000 0.000 0.308 3 T C 0.976 175.672 174.700 -0.007 0.000 0.952 3 T CA 0.102 62.200 62.100 -0.004 0.000 0.970 3 T CB -0.086 68.781 68.868 -0.002 0.000 1.189 3 T HN 0.428 nan 8.240 nan 0.000 0.528 4 I N 1.424 121.989 120.570 -0.008 0.000 2.850 4 I HA 0.204 4.374 4.170 0.000 0.000 0.266 4 I C 0.481 176.588 176.117 -0.015 0.000 1.257 4 I CA 1.044 62.338 61.300 -0.010 0.000 1.465 4 I CB 0.059 38.054 38.000 -0.009 0.000 1.091 4 I HN 0.075 nan 8.210 nan 0.000 0.467 5 K N 1.367 121.756 120.400 -0.018 0.000 2.561 5 K HA 0.432 4.752 4.320 0.000 0.000 0.254 5 K C -1.423 175.160 176.600 -0.027 0.000 0.942 5 K CA -0.760 55.511 56.287 -0.026 0.000 0.818 5 K CB 1.473 33.954 32.500 -0.031 0.000 1.306 5 K HN 0.148 nan 8.250 nan 0.000 0.435 6 I N -0.585 119.965 120.570 -0.033 0.000 2.769 6 I HA 0.655 4.825 4.170 0.000 0.000 0.298 6 I C -0.931 175.161 176.117 -0.041 0.000 1.128 6 I CA -0.673 60.609 61.300 -0.031 0.000 1.031 6 I CB 2.428 40.417 38.000 -0.018 0.000 1.235 6 I HN 0.550 nan 8.210 nan 0.000 0.423 7 T N 2.081 116.611 114.554 -0.040 0.000 2.843 7 T HA 0.313 4.663 4.350 0.000 0.000 0.302 7 T C -0.975 173.707 174.700 -0.030 0.000 1.232 7 T CA -0.452 61.626 62.100 -0.037 0.000 1.009 7 T CB 2.009 70.848 68.868 -0.050 0.000 1.254 7 T HN 0.703 nan 8.240 nan 0.000 0.504 8 Q N 1.208 120.999 119.800 -0.015 0.000 2.417 8 Q HA 0.257 4.597 4.340 0.000 0.000 0.241 8 Q C 0.877 176.849 176.000 -0.047 0.000 1.008 8 Q CA 0.054 55.846 55.803 -0.017 0.000 0.901 8 Q CB 1.019 29.763 28.738 0.009 0.000 1.259 8 Q HN 0.778 nan 8.270 nan 0.000 0.489 9 T N 1.387 115.899 114.554 -0.070 0.000 2.754 9 T HA 0.048 4.398 4.350 0.000 0.000 0.238 9 T C 0.142 174.815 174.700 -0.046 0.000 1.091 9 T CA 0.656 62.700 62.100 -0.092 0.000 1.358 9 T CB 0.158 68.934 68.868 -0.153 0.000 1.006 9 T HN 0.382 nan 8.240 nan 0.000 0.411 10 R N 0.438 120.921 120.500 -0.028 0.000 2.810 10 R HA 0.530 4.870 4.340 0.000 0.000 0.280 10 R C -1.641 174.660 176.300 0.002 0.000 1.517 10 R CA -0.115 55.980 56.100 -0.009 0.000 1.063 10 R CB 1.624 31.919 30.300 -0.009 0.000 1.275 10 R HN 0.260 nan 8.270 nan 0.000 0.464 11 S N 1.263 116.971 115.700 0.013 0.000 2.626 11 S HA 0.790 5.260 4.470 0.000 0.000 0.275 11 S C -1.544 173.078 174.600 0.036 0.000 1.175 11 S CA -0.331 57.880 58.200 0.019 0.000 0.982 11 S CB 1.491 64.712 63.200 0.036 0.000 1.093 11 S HN 0.651 nan 8.310 nan 0.000 0.472 12 A N 3.153 125.983 122.820 0.016 0.000 2.504 12 A HA 0.862 5.182 4.320 0.000 0.000 0.285 12 A C -0.373 177.212 177.584 0.002 0.000 1.261 12 A CA -0.946 51.108 52.037 0.029 0.000 0.741 12 A CB 0.180 19.191 19.000 0.018 0.000 1.327 12 A HN 1.180 nan 8.150 nan 0.000 0.441 13 I N 0.763 121.345 120.570 0.019 0.000 2.752 13 I HA -0.167 4.003 4.170 0.000 0.000 0.126 13 I C 1.096 177.190 176.117 -0.039 0.000 0.884 13 I CA 1.404 62.711 61.300 0.011 0.000 2.786 13 I CB -1.639 36.361 38.000 0.000 0.000 0.573 13 I HN 1.567 nan 8.210 nan 0.000 0.352 14 G N 4.172 112.942 108.800 -0.049 0.000 3.276 14 G HA2 -0.259 3.701 3.960 0.000 0.000 0.540 14 G HA3 -0.259 3.701 3.960 0.000 0.000 0.540 14 G C -0.175 174.402 174.900 -0.539 0.000 0.717 14 G CA 0.243 45.175 45.100 -0.281 0.000 1.000 14 G HN 0.929 nan 8.290 nan 0.000 0.509 15 R N 1.671 121.453 120.500 -1.195 0.000 3.151 15 R HA 0.706 5.046 4.340 0.000 0.000 0.231 15 R C 0.707 176.784 176.300 -0.371 0.000 1.511 15 R CA -1.228 54.512 56.100 -0.599 0.000 1.047 15 R CB 0.351 30.446 30.300 -0.340 0.000 1.565 15 R HN 0.425 nan 8.270 nan 0.000 0.513 16 L N 2.798 123.966 121.223 -0.093 0.000 2.615 16 L HA -0.022 4.318 4.340 0.000 0.000 0.284 16 L C -1.565 175.427 176.870 0.203 0.000 1.237 16 L CA -0.171 54.695 54.840 0.043 0.000 0.905 16 L CB -0.063 42.025 42.059 0.048 0.000 1.149 16 L HN 0.618 nan 8.230 nan 0.000 0.499 17 P HA -0.243 nan 4.420 nan 0.000 0.218 17 P C 1.429 178.812 177.300 0.138 0.000 1.152 17 P CA 1.880 65.094 63.100 0.190 0.000 0.857 17 P CB 0.080 31.834 31.700 0.090 0.000 0.787 18 K N -0.021 120.438 120.400 0.099 0.000 2.117 18 K HA -0.321 3.999 4.320 0.000 0.000 0.215 18 K C 2.053 178.652 176.600 -0.002 0.000 1.053 18 K CA 2.207 58.523 56.287 0.049 0.000 0.935 18 K CB -1.838 30.699 32.500 0.062 0.000 0.719 18 K HN 0.348 nan 8.250 nan 0.000 0.460 19 H N 1.609 120.687 119.070 0.014 0.000 2.518 19 H HA -0.053 4.503 4.556 0.000 0.000 0.294 19 H C 1.733 177.067 175.328 0.010 0.000 1.083 19 H CA 1.834 57.890 56.048 0.013 0.000 1.264 19 H CB -0.185 29.585 29.762 0.012 0.000 1.370 19 H HN 0.475 nan 8.280 nan 0.000 0.560 20 K N 0.940 120.695 120.400 -1.075 0.000 2.103 20 K HA -0.046 4.274 4.320 0.000 0.000 0.207 20 K C 2.181 178.582 176.600 -0.333 0.000 1.048 20 K CA 1.305 57.139 56.287 -0.756 0.000 0.930 20 K CB -0.141 32.138 32.500 -0.369 0.000 0.716 20 K HN 0.354 nan 8.250 nan 0.000 0.444 21 A N 0.162 122.851 122.820 -0.219 0.000 2.218 21 A HA -0.002 4.318 4.320 0.000 0.000 0.209 21 A C 1.816 179.358 177.584 -0.071 0.000 1.168 21 A CA 1.002 52.973 52.037 -0.109 0.000 0.804 21 A CB -0.436 18.518 19.000 -0.076 0.000 0.834 21 A HN 0.586 nan 8.150 nan 0.000 0.482 22 T N -1.260 113.251 114.554 -0.072 0.000 2.671 22 T HA -0.059 4.291 4.350 0.000 0.000 0.250 22 T C 1.821 176.512 174.700 -0.015 0.000 1.068 22 T CA 1.184 63.266 62.100 -0.029 0.000 1.177 22 T CB -0.791 68.073 68.868 -0.007 0.000 0.876 22 T HN 0.183 nan 8.240 nan 0.000 0.405 23 L N 0.874 122.088 121.223 -0.016 0.000 1.921 23 L HA 0.068 4.408 4.340 0.000 0.000 0.219 23 L C 2.755 179.618 176.870 -0.012 0.000 1.081 23 L CA 1.770 56.615 54.840 0.009 0.000 0.771 23 L CB -0.642 41.444 42.059 0.046 0.000 0.888 23 L HN 0.397 nan 8.230 nan 0.000 0.433 24 L N -0.935 120.264 121.223 -0.039 0.000 2.017 24 L HA -0.104 4.236 4.340 0.000 0.000 0.208 24 L C 2.033 178.885 176.870 -0.031 0.000 1.073 24 L CA 1.789 56.609 54.840 -0.033 0.000 0.745 24 L CB -0.664 41.371 42.059 -0.039 0.000 0.894 24 L HN 0.490 nan 8.230 nan 0.000 0.432 25 G N -1.473 107.301 108.800 -0.044 0.000 2.985 25 G HA2 0.106 4.066 3.960 0.000 0.000 0.209 25 G HA3 0.106 4.066 3.960 0.000 0.000 0.209 25 G C 1.145 176.034 174.900 -0.018 0.000 1.165 25 G CA 0.120 45.200 45.100 -0.034 0.000 0.776 25 G HN 0.404 nan 8.290 nan 0.000 0.541 26 L N -2.021 119.197 121.223 -0.009 0.000 3.316 26 L HA 0.312 4.652 4.340 0.000 0.000 0.300 26 L C 1.500 178.388 176.870 0.031 0.000 1.128 26 L CA 0.472 55.316 54.840 0.007 0.000 1.111 26 L CB 0.873 42.934 42.059 0.003 0.000 1.687 26 L HN 0.246 nan 8.230 nan 0.000 0.594 27 G N 1.298 110.119 108.800 0.036 0.000 2.145 27 G HA2 -0.193 3.767 3.960 0.000 0.000 0.176 27 G HA3 -0.193 3.767 3.960 0.000 0.000 0.176 27 G C -0.177 174.818 174.900 0.158 0.000 1.013 27 G CA -0.381 44.759 45.100 0.066 0.000 0.689 27 G HN 0.065 nan 8.290 nan 0.000 0.506 28 L N 1.341 122.629 121.223 0.109 0.000 2.727 28 L HA 0.463 4.803 4.340 0.000 0.000 0.237 28 L C 1.387 178.326 176.870 0.115 0.000 1.370 28 L CA -0.633 54.290 54.840 0.138 0.000 1.248 28 L CB -0.185 41.912 42.059 0.065 0.000 1.556 28 L HN 0.266 nan 8.230 nan 0.000 0.420 29 R N 2.001 122.558 120.500 0.095 0.000 2.545 29 R HA -0.112 4.228 4.340 0.000 0.000 0.269 29 R C 1.320 177.652 176.300 0.054 0.000 0.970 29 R CA 1.165 57.272 56.100 0.012 0.000 1.096 29 R CB 0.194 30.393 30.300 -0.168 0.000 0.889 29 R HN 0.673 nan 8.270 nan 0.000 0.422 30 R N 1.233 121.748 120.500 0.025 0.000 3.731 30 R HA -0.362 3.978 4.340 0.000 0.000 0.488 30 R C 0.835 177.156 176.300 0.035 0.000 0.241 30 R CA 2.413 58.529 56.100 0.027 0.000 1.531 30 R CB -1.583 28.728 30.300 0.018 0.000 0.923 30 R HN 0.682 nan 8.270 nan 0.000 0.596 31 I N -1.715 118.874 120.570 0.032 0.000 4.082 31 I HA 0.586 4.756 4.170 0.000 0.000 0.337 31 I C 1.097 177.229 176.117 0.025 0.000 1.352 31 I CA 0.782 62.096 61.300 0.024 0.000 1.097 31 I CB 1.375 39.382 38.000 0.012 0.000 1.048 31 I HN 0.780 nan 8.210 nan 0.000 0.393 32 G N -0.282 108.545 108.800 0.046 0.000 4.657 32 G HA2 -0.020 3.940 3.960 0.000 0.000 0.213 32 G HA3 -0.020 3.940 3.960 0.000 0.000 0.213 32 G C -0.463 174.472 174.900 0.058 0.000 0.912 32 G CA -0.438 44.683 45.100 0.034 0.000 0.815 32 G HN 0.418 nan 8.290 nan 0.000 0.384 33 H N 1.905 120.971 119.070 -0.007 0.000 3.160 33 H HA 0.298 4.854 4.556 -0.000 0.000 0.257 33 H C -0.080 175.243 175.328 -0.009 0.000 1.140 33 H CA 0.805 56.849 56.048 -0.007 0.000 1.492 33 H CB 0.623 30.382 29.762 -0.004 0.000 1.529 33 H HN 0.089 nan 8.280 nan 0.000 0.490 34 T N 3.814 118.193 114.554 -0.293 0.000 2.918 34 T HA 0.253 4.603 4.350 0.000 0.000 0.302 34 T C -0.406 174.074 174.700 -0.368 0.000 1.045 34 T CA -0.555 61.398 62.100 -0.244 0.000 1.114 34 T CB 0.328 69.097 68.868 -0.165 0.000 0.965 34 T HN 0.375 nan 8.240 nan 0.000 0.540 35 V N 6.049 125.854 119.914 -0.183 0.000 2.488 35 V HA 0.310 4.430 4.120 0.000 0.000 0.293 35 V C 0.108 176.161 176.094 -0.068 0.000 1.027 35 V CA -0.940 61.292 62.300 -0.113 0.000 0.862 35 V CB 1.499 33.304 31.823 -0.029 0.000 1.008 35 V HN 1.019 nan 8.190 nan 0.000 0.428 36 E N 6.274 126.437 120.200 -0.061 0.000 2.373 36 E HA 0.638 4.988 4.350 0.000 0.000 0.263 36 E C -0.626 175.961 176.600 -0.022 0.000 1.073 36 E CA -0.756 55.621 56.400 -0.038 0.000 0.894 36 E CB 1.477 31.154 29.700 -0.037 0.000 1.008 36 E HN 0.415 nan 8.360 nan 0.000 0.420 37 R N 1.020 121.510 120.500 -0.016 0.000 3.003 37 R HA 0.366 4.706 4.340 0.000 0.000 0.251 37 R C -0.374 175.922 176.300 -0.008 0.000 1.265 37 R CA -0.848 55.246 56.100 -0.009 0.000 1.026 37 R CB 0.714 31.010 30.300 -0.008 0.000 1.307 37 R HN 0.687 nan 8.270 nan 0.000 0.475 38 E N 0.419 120.616 120.200 -0.005 0.000 2.280 38 E HA 0.092 4.442 4.350 0.000 0.000 0.264 38 E C -0.356 176.241 176.600 -0.004 0.000 1.064 38 E CA -0.355 56.043 56.400 -0.004 0.000 0.900 38 E CB 0.870 30.568 29.700 -0.003 0.000 1.123 38 E HN 0.418 nan 8.360 nan 0.000 0.418 39 D N 0.334 120.732 120.400 -0.003 0.000 2.332 39 D HA -0.015 4.625 4.640 0.000 0.000 0.244 39 D C -0.524 175.775 176.300 -0.001 0.000 1.136 39 D CA 0.185 54.184 54.000 -0.002 0.000 0.884 39 D CB -0.061 40.737 40.800 -0.002 0.000 0.906 39 D HN 0.176 nan 8.370 nan 0.000 0.520 40 T N 1.644 116.198 114.554 -0.001 0.000 2.829 40 T HA 0.025 4.375 4.350 0.000 0.000 0.293 40 T C -1.458 173.242 174.700 0.000 0.000 0.970 40 T CA -0.947 61.153 62.100 -0.001 0.000 1.168 40 T CB 1.294 70.161 68.868 -0.001 0.000 0.911 40 T HN 0.123 nan 8.240 nan 0.000 0.535 41 P HA 0.016 nan 4.420 nan 0.000 0.225 41 P C 1.363 178.664 177.300 0.001 0.000 1.148 41 P CA 0.337 63.438 63.100 0.001 0.000 0.779 41 P CB 0.031 31.732 31.700 0.002 0.000 0.780 42 A N -0.358 122.462 122.820 0.001 0.000 2.076 42 A HA -0.171 4.149 4.320 0.000 0.000 0.220 42 A C 2.100 179.684 177.584 -0.000 0.000 1.160 42 A CA 0.989 53.026 52.037 0.000 0.000 0.653 42 A CB -1.557 17.443 19.000 -0.000 0.000 0.801 42 A HN 0.228 nan 8.150 nan 0.000 0.455 43 I N 0.035 120.605 120.570 -0.000 0.000 2.830 43 I HA -0.269 3.901 4.170 0.000 0.000 0.263 43 I C 2.408 178.526 176.117 0.000 0.000 1.230 43 I CA 1.031 62.330 61.300 -0.001 0.000 1.480 43 I CB -0.225 37.775 38.000 -0.001 0.000 1.095 43 I HN 0.556 nan 8.210 nan 0.000 0.455 44 R N 0.566 121.067 120.500 0.002 0.000 2.307 44 R HA -0.297 4.043 4.340 0.000 0.000 0.224 44 R C 2.048 178.351 176.300 0.005 0.000 1.106 44 R CA 2.233 58.336 56.100 0.005 0.000 0.840 44 R CB -2.295 28.008 30.300 0.005 0.000 0.952 44 R HN 0.334 nan 8.270 nan 0.000 0.401 45 G N 0.155 108.957 108.800 0.004 0.000 2.471 45 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 45 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 45 G C 1.542 176.443 174.900 0.002 0.000 1.125 45 G CA 1.010 46.112 45.100 0.004 0.000 0.775 45 G HN 0.376 nan 8.290 nan 0.000 0.548 46 M N 0.187 119.786 119.600 -0.002 0.000 2.156 46 M HA 0.096 4.576 4.480 0.000 0.000 0.264 46 M C 2.315 178.612 176.300 -0.004 0.000 1.067 46 M CA 0.830 56.125 55.300 -0.009 0.000 1.131 46 M CB -0.270 32.322 32.600 -0.013 0.000 1.368 46 M HN 0.058 nan 8.290 nan 0.000 0.416 47 I N 0.784 121.355 120.570 0.002 0.000 2.163 47 I HA -0.241 3.929 4.170 0.000 0.000 0.240 47 I C 2.127 178.256 176.117 0.020 0.000 1.081 47 I CA 1.564 62.869 61.300 0.009 0.000 1.353 47 I CB -1.892 36.113 38.000 0.008 0.000 1.054 47 I HN 0.358 nan 8.210 nan 0.000 0.407 48 N N 1.506 120.218 118.700 0.020 0.000 2.192 48 N HA -0.184 4.556 4.740 0.000 0.000 0.188 48 N C 1.782 177.309 175.510 0.028 0.000 1.013 48 N CA 1.621 54.686 53.050 0.026 0.000 0.863 48 N CB -0.091 38.407 38.487 0.019 0.000 0.990 48 N HN 0.360 nan 8.380 nan 0.000 0.430 49 A N -0.306 122.527 122.820 0.021 0.000 1.948 49 A HA -0.148 4.172 4.320 0.000 0.000 0.220 49 A C 1.958 179.566 177.584 0.040 0.000 1.177 49 A CA 2.389 54.440 52.037 0.023 0.000 0.636 49 A CB -0.564 18.441 19.000 0.009 0.000 0.815 49 A HN 0.413 nan 8.150 nan 0.000 0.449 50 V N -3.770 116.172 119.914 0.047 0.000 3.432 50 V HA 0.146 4.266 4.120 0.000 0.000 0.298 50 V C 1.494 177.638 176.094 0.082 0.000 1.464 50 V CA 0.803 63.143 62.300 0.067 0.000 1.046 50 V CB -0.889 30.976 31.823 0.070 0.000 0.887 50 V HN 0.934 nan 8.190 nan 0.000 0.441 51 S N 2.285 118.030 115.700 0.075 0.000 2.287 51 S HA -0.538 3.932 4.470 0.000 0.000 0.522 51 S C 1.413 176.095 174.600 0.136 0.000 0.946 51 S CA 2.545 60.802 58.200 0.095 0.000 3.250 51 S CB -2.048 61.216 63.200 0.106 0.000 2.279 51 S HN 0.960 nan 8.310 nan 0.000 0.548 52 F N 1.808 121.764 119.950 0.011 0.000 2.325 52 F HA 0.235 4.762 4.527 -0.000 0.000 0.299 52 F C 2.669 178.476 175.800 0.013 0.000 1.090 52 F CA 1.354 59.360 58.000 0.010 0.000 1.392 52 F CB -0.191 38.814 39.000 0.009 0.000 1.053 52 F HN 0.289 nan 8.300 nan 0.000 0.521 53 M N 0.466 120.095 119.600 0.048 0.000 2.706 53 M HA -0.072 4.408 4.480 0.000 0.000 0.253 53 M C -0.581 175.681 176.300 -0.064 0.000 1.063 53 M CA 0.656 55.936 55.300 -0.033 0.000 1.067 53 M CB -0.246 32.381 32.600 0.044 0.000 1.423 53 M HN -0.165 nan 8.290 nan 0.000 0.530 54 V N 1.272 121.148 119.914 -0.064 0.000 2.540 54 V HA 0.372 4.492 4.120 0.000 0.000 0.302 54 V C -0.256 175.785 176.094 -0.088 0.000 1.035 54 V CA -0.861 61.408 62.300 -0.051 0.000 0.873 54 V CB 1.818 33.632 31.823 -0.014 0.000 0.992 54 V HN 0.229 nan 8.190 nan 0.000 0.428 55 K N 2.559 122.906 120.400 -0.087 0.000 2.372 55 K HA 0.815 5.135 4.320 0.000 0.000 0.251 55 K C -0.550 176.018 176.600 -0.053 0.000 1.055 55 K CA -0.730 55.507 56.287 -0.083 0.000 0.879 55 K CB 2.401 34.828 32.500 -0.120 0.000 1.384 55 K HN 0.213 nan 8.250 nan 0.000 0.465 56 V N -0.108 119.779 119.914 -0.045 0.000 3.485 56 V HA 0.047 4.168 4.120 0.000 0.000 0.280 56 V C -0.243 175.830 176.094 -0.035 0.000 1.495 56 V CA 0.323 62.602 62.300 -0.035 0.000 1.018 56 V CB -0.433 31.375 31.823 -0.024 0.000 0.818 56 V HN 0.916 nan 8.190 nan 0.000 0.436 57 E N 1.341 121.519 120.200 -0.037 0.000 2.883 57 E HA -0.251 4.099 4.350 0.000 0.000 0.271 57 E C 0.529 177.115 176.600 -0.024 0.000 1.049 57 E CA 1.330 57.710 56.400 -0.032 0.000 0.817 57 E CB -1.269 28.410 29.700 -0.036 0.000 1.407 57 E HN 0.900 nan 8.360 nan 0.000 0.434 58 E N 0.000 120.188 120.200 -0.019 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 58 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440