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 2awb_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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N -1.100 119.290 120.400 -0.017 0.000 2.208 2 K HA 0.767 5.087 4.320 -0.000 0.000 0.241 2 K C -0.745 175.841 176.600 -0.024 0.000 1.087 2 K CA -0.159 56.112 56.287 -0.027 0.000 0.883 2 K CB 1.666 34.142 32.500 -0.039 0.000 1.360 2 K HN 0.725 nan 8.250 nan 0.000 0.496 3 T N -0.704 113.833 114.554 -0.030 0.000 2.778 3 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 3 T C -1.015 173.668 174.700 -0.028 0.000 1.144 3 T CA -0.853 61.233 62.100 -0.024 0.000 1.010 3 T CB 1.051 69.907 68.868 -0.020 0.000 1.325 3 T HN 0.534 nan 8.240 nan 0.000 0.515 4 I N 2.181 122.738 120.570 -0.023 0.000 2.710 4 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 4 I C -0.473 175.627 176.117 -0.029 0.000 1.181 4 I CA 0.208 61.494 61.300 -0.023 0.000 1.430 4 I CB -0.082 37.908 38.000 -0.016 0.000 1.367 4 I HN 0.875 nan 8.210 nan 0.000 0.577 5 K N 7.050 127.429 120.400 -0.034 0.000 6.357 5 K HA -0.143 4.177 4.320 -0.000 0.000 0.664 5 K C -0.809 175.761 176.600 -0.050 0.000 1.803 5 K CA 0.956 57.219 56.287 -0.039 0.000 1.595 5 K CB -1.202 31.282 32.500 -0.028 0.000 1.816 5 K HN 0.657 nan 8.250 nan 0.000 0.323 6 I N -0.826 119.702 120.570 -0.071 0.000 2.867 6 I HA 0.193 4.363 4.170 -0.000 0.000 0.282 6 I C 0.156 176.214 176.117 -0.098 0.000 1.437 6 I CA -0.854 60.398 61.300 -0.080 0.000 0.918 6 I CB 1.368 39.315 38.000 -0.088 0.000 1.612 6 I HN 0.427 nan 8.210 nan 0.000 0.592 7 T N 0.044 114.553 114.554 -0.074 0.000 2.884 7 T HA 0.194 4.544 4.350 -0.000 0.000 0.298 7 T C -0.081 174.577 174.700 -0.069 0.000 0.998 7 T CA -0.257 61.803 62.100 -0.066 0.000 1.124 7 T CB 1.864 70.706 68.868 -0.044 0.000 0.931 7 T HN 0.675 nan 8.240 nan 0.000 0.531 8 Q N 2.871 122.633 119.800 -0.063 0.000 2.279 8 Q HA 0.270 4.610 4.340 -0.000 0.000 0.256 8 Q C 0.456 176.412 176.000 -0.074 0.000 0.937 8 Q CA -0.678 55.085 55.803 -0.068 0.000 0.933 8 Q CB 0.914 29.625 28.738 -0.044 0.000 1.189 8 Q HN 0.973 nan 8.270 nan 0.000 0.417 9 T N 1.511 115.996 114.554 -0.114 0.000 2.726 9 T HA 0.269 4.619 4.350 -0.000 0.000 0.294 9 T C 0.644 175.264 174.700 -0.133 0.000 1.013 9 T CA -0.624 61.393 62.100 -0.137 0.000 0.996 9 T CB 0.739 69.475 68.868 -0.219 0.000 1.016 9 T HN 0.590 nan 8.240 nan 0.000 0.529 10 R N 0.374 120.798 120.500 -0.126 0.000 2.944 10 R HA 0.312 4.652 4.340 -0.000 0.000 0.279 10 R C 0.491 176.722 176.300 -0.115 0.000 1.048 10 R CA 0.724 56.767 56.100 -0.095 0.000 1.196 10 R CB -0.164 30.092 30.300 -0.073 0.000 1.134 10 R HN 1.008 nan 8.270 nan 0.000 0.525 11 S N -2.250 113.411 115.700 -0.064 0.000 3.218 11 S HA -0.033 4.437 4.470 -0.000 0.000 0.840 11 S C -0.389 174.195 174.600 -0.027 0.000 1.043 11 S CA 0.357 58.534 58.200 -0.039 0.000 1.212 11 S CB -0.791 62.375 63.200 -0.056 0.000 0.842 11 S HN 0.936 nan 8.310 nan 0.000 0.264 12 A N 2.323 125.144 122.820 0.001 0.000 1.475 12 A HA 0.330 4.650 4.320 -0.000 0.000 0.201 12 A C 0.258 177.859 177.584 0.029 0.000 1.981 12 A CA 0.475 52.519 52.037 0.012 0.000 1.612 12 A CB -0.446 18.559 19.000 0.008 0.000 1.532 12 A HN 2.061 nan 8.150 nan 0.000 0.294 13 I N -0.997 119.588 120.570 0.026 0.000 2.499 13 I HA 0.669 4.839 4.170 -0.000 0.000 0.296 13 I C 0.962 177.102 176.117 0.039 0.000 0.992 13 I CA 0.912 62.230 61.300 0.030 0.000 1.297 13 I CB 0.143 38.156 38.000 0.021 0.000 1.410 13 I HN 1.477 nan 8.210 nan 0.000 0.507 14 G N 5.338 114.163 108.800 0.042 0.000 2.254 14 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 14 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 14 G C 0.623 175.563 174.900 0.067 0.000 1.003 14 G CA -0.248 44.880 45.100 0.048 0.000 0.622 14 G HN 0.729 nan 8.290 nan 0.000 0.507 15 R N 0.365 120.919 120.500 0.089 0.000 2.863 15 R HA 0.458 4.798 4.340 -0.000 0.000 0.273 15 R C 1.185 177.534 176.300 0.081 0.000 1.057 15 R CA -0.231 55.956 56.100 0.146 0.000 1.191 15 R CB -0.279 30.134 30.300 0.188 0.000 1.104 15 R HN 0.418 nan 8.270 nan 0.000 0.519 16 L N 2.005 123.242 121.223 0.024 0.000 2.452 16 L HA 0.136 4.476 4.340 -0.000 0.000 0.267 16 L C -1.173 175.650 176.870 -0.078 0.000 1.188 16 L CA -1.493 53.273 54.840 -0.123 0.000 0.821 16 L CB 0.089 41.923 42.059 -0.376 0.000 1.102 16 L HN 0.325 nan 8.230 nan 0.000 0.470 17 P HA -0.183 nan 4.420 nan 0.000 0.217 17 P C 0.805 178.092 177.300 -0.023 0.000 1.148 17 P CA 1.329 64.413 63.100 -0.027 0.000 0.828 17 P CB 0.198 31.881 31.700 -0.028 0.000 0.783 18 K N -2.042 118.315 120.400 -0.072 0.000 2.062 18 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 18 K C 2.117 178.754 176.600 0.062 0.000 1.051 18 K CA 1.202 57.468 56.287 -0.035 0.000 0.941 18 K CB -1.078 31.372 32.500 -0.084 0.000 0.719 18 K HN 0.247 nan 8.250 nan 0.000 0.440 19 H N 1.628 120.710 119.070 0.020 0.000 2.253 19 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 19 H C 1.858 177.197 175.328 0.017 0.000 1.074 19 H CA 2.034 58.095 56.048 0.023 0.000 1.263 19 H CB -0.551 29.230 29.762 0.032 0.000 1.363 19 H HN 0.284 nan 8.280 nan 0.000 0.489 20 K N 0.743 121.238 120.400 0.159 0.000 2.211 20 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 20 K C 2.280 178.917 176.600 0.062 0.000 1.047 20 K CA 1.380 57.718 56.287 0.085 0.000 0.935 20 K CB -0.224 32.313 32.500 0.062 0.000 0.728 20 K HN 0.197 nan 8.250 nan 0.000 0.452 21 A N 1.746 124.603 122.820 0.062 0.000 1.898 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 21 A C 2.464 180.074 177.584 0.044 0.000 1.181 21 A CA 2.005 54.068 52.037 0.043 0.000 0.620 21 A CB -1.326 17.694 19.000 0.033 0.000 0.819 21 A HN 0.619 nan 8.150 nan 0.000 0.442 22 T N -1.431 113.159 114.554 0.060 0.000 2.867 22 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 22 T C 1.684 176.402 174.700 0.031 0.000 1.057 22 T CA 1.294 63.423 62.100 0.047 0.000 1.136 22 T CB -0.625 68.280 68.868 0.062 0.000 0.874 22 T HN 0.302 nan 8.240 nan 0.000 0.466 23 L N 0.137 121.380 121.223 0.033 0.000 2.450 23 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 23 L C 2.496 179.379 176.870 0.021 0.000 1.149 23 L CA 0.303 55.155 54.840 0.020 0.000 0.816 23 L CB -0.586 41.487 42.059 0.024 0.000 0.932 23 L HN 0.292 nan 8.230 nan 0.000 0.449 24 L N -0.277 120.961 121.223 0.024 0.000 2.095 24 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 24 L C 2.624 179.504 176.870 0.017 0.000 1.080 24 L CA 1.747 56.600 54.840 0.023 0.000 0.759 24 L CB -1.665 40.408 42.059 0.022 0.000 0.914 24 L HN 0.266 nan 8.230 nan 0.000 0.439 25 G N 0.319 109.127 108.800 0.015 0.000 2.499 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.221 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.221 25 G C 0.788 175.690 174.900 0.003 0.000 1.109 25 G CA 0.404 45.510 45.100 0.009 0.000 0.749 25 G HN 0.311 nan 8.290 nan 0.000 0.568 26 L N -1.416 119.807 121.223 -0.000 0.000 2.342 26 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 26 L C 1.581 178.449 176.870 -0.003 0.000 1.008 26 L CA -0.783 54.049 54.840 -0.015 0.000 0.818 26 L CB 1.801 43.840 42.059 -0.033 0.000 1.296 26 L HN -0.040 nan 8.230 nan 0.000 0.427 27 G N 1.692 110.487 108.800 -0.009 0.000 2.615 27 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 27 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 27 G C 0.696 175.655 174.900 0.099 0.000 1.135 27 G CA -0.031 45.099 45.100 0.051 0.000 0.772 27 G HN 0.323 nan 8.290 nan 0.000 0.542 28 L N 0.108 121.328 121.223 -0.005 0.000 2.613 28 L HA 0.137 4.477 4.340 -0.000 0.000 0.304 28 L C 0.729 177.700 176.870 0.169 0.000 1.266 28 L CA 1.070 55.934 54.840 0.039 0.000 0.868 28 L CB 0.154 42.206 42.059 -0.013 0.000 1.111 28 L HN 0.166 nan 8.230 nan 0.000 0.515 29 R N 1.445 122.093 120.500 0.247 0.000 2.829 29 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 29 R C -0.784 175.588 176.300 0.120 0.000 1.006 29 R CA -1.005 55.179 56.100 0.140 0.000 0.844 29 R CB 0.909 31.260 30.300 0.086 0.000 1.309 29 R HN 0.564 nan 8.270 nan 0.000 0.494 30 R N -0.390 120.135 120.500 0.042 0.000 3.596 30 R HA -0.214 4.126 4.340 -0.000 0.000 0.573 30 R C 1.022 177.346 176.300 0.040 0.000 0.241 30 R CA 1.409 57.525 56.100 0.025 0.000 1.773 30 R CB -1.497 28.805 30.300 0.003 0.000 0.930 30 R HN 0.620 nan 8.270 nan 0.000 0.597 31 I N -0.855 119.733 120.570 0.030 0.000 3.341 31 I HA 0.066 4.236 4.170 -0.000 0.000 0.243 31 I C 2.312 178.446 176.117 0.029 0.000 1.094 31 I CA 1.621 62.930 61.300 0.015 0.000 1.507 31 I CB -1.606 36.391 38.000 -0.005 0.000 1.441 31 I HN 0.771 nan 8.210 nan 0.000 0.465 32 G N 0.696 109.515 108.800 0.032 0.000 2.462 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 32 G C 0.906 175.855 174.900 0.081 0.000 1.121 32 G CA 0.357 45.479 45.100 0.037 0.000 0.758 32 G HN 0.511 nan 8.290 nan 0.000 0.559 33 H N 0.514 119.572 119.070 -0.020 0.000 3.140 33 H HA 0.210 4.766 4.556 -0.000 0.000 0.316 33 H C -0.122 175.195 175.328 -0.020 0.000 0.986 33 H CA 0.863 56.901 56.048 -0.017 0.000 1.397 33 H CB 0.428 30.181 29.762 -0.016 0.000 1.377 33 H HN 0.176 nan 8.280 nan 0.000 0.585 34 T N 3.776 118.214 114.554 -0.194 0.000 2.883 34 T HA 0.550 4.900 4.350 -0.000 0.000 0.301 34 T C -0.986 173.521 174.700 -0.321 0.000 1.158 34 T CA -0.369 61.585 62.100 -0.242 0.000 1.007 34 T CB 1.224 70.037 68.868 -0.093 0.000 1.186 34 T HN 0.419 nan 8.240 nan 0.000 0.499 35 V N 1.219 120.983 119.914 -0.250 0.000 3.069 35 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 35 V C -0.457 175.583 176.094 -0.090 0.000 1.369 35 V CA -1.047 61.151 62.300 -0.169 0.000 1.047 35 V CB 1.689 33.395 31.823 -0.195 0.000 1.098 35 V HN 0.980 nan 8.190 nan 0.000 0.473 36 E N -0.470 119.696 120.200 -0.057 0.000 2.450 36 E HA 0.827 5.177 4.350 -0.000 0.000 0.272 36 E C -1.257 175.325 176.600 -0.029 0.000 0.967 36 E CA -0.830 55.548 56.400 -0.037 0.000 0.818 36 E CB 2.523 32.209 29.700 -0.023 0.000 1.401 36 E HN 0.560 nan 8.360 nan 0.000 0.450 37 R N 0.003 120.490 120.500 -0.021 0.000 3.569 37 R HA 0.006 4.346 4.340 -0.000 0.000 0.256 37 R C -1.588 174.705 176.300 -0.013 0.000 0.855 37 R CA -0.614 55.477 56.100 -0.015 0.000 0.768 37 R CB -0.310 29.981 30.300 -0.015 0.000 1.489 37 R HN 0.528 nan 8.270 nan 0.000 0.485 38 E N 1.328 121.522 120.200 -0.009 0.000 2.351 38 E HA 0.042 4.392 4.350 -0.000 0.000 0.266 38 E C -0.193 176.402 176.600 -0.008 0.000 1.031 38 E CA 0.347 56.742 56.400 -0.007 0.000 0.911 38 E CB 0.228 29.925 29.700 -0.005 0.000 0.986 38 E HN 0.327 nan 8.360 nan 0.000 0.446 39 D N 2.641 123.037 120.400 -0.008 0.000 2.982 39 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 39 D C -0.252 176.044 176.300 -0.005 0.000 1.168 39 D CA 0.006 54.001 54.000 -0.008 0.000 0.947 39 D CB -0.044 40.751 40.800 -0.008 0.000 1.147 39 D HN 0.334 nan 8.370 nan 0.000 0.450 40 T N -0.743 113.808 114.554 -0.005 0.000 2.849 40 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 40 T C -1.487 173.212 174.700 -0.002 0.000 1.004 40 T CA -1.758 60.340 62.100 -0.003 0.000 1.021 40 T CB 1.488 70.355 68.868 -0.002 0.000 1.013 40 T HN -0.103 nan 8.240 nan 0.000 0.527 41 P HA -0.030 nan 4.420 nan 0.000 0.218 41 P C 1.212 178.513 177.300 0.002 0.000 1.146 41 P CA 1.373 64.473 63.100 0.001 0.000 0.813 41 P CB -0.125 31.576 31.700 0.001 0.000 0.778 42 A N -0.020 122.801 122.820 0.002 0.000 1.825 42 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 42 A C 2.162 179.747 177.584 0.002 0.000 1.206 42 A CA 1.311 53.349 52.037 0.003 0.000 0.609 42 A CB -1.677 17.325 19.000 0.003 0.000 0.851 42 A HN 0.119 nan 8.150 nan 0.000 0.445 43 I N -0.420 120.150 120.570 -0.001 0.000 2.264 43 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 43 I C 2.365 178.479 176.117 -0.005 0.000 1.111 43 I CA 2.110 63.408 61.300 -0.004 0.000 1.382 43 I CB -0.641 37.353 38.000 -0.009 0.000 1.060 43 I HN 0.405 nan 8.210 nan 0.000 0.418 44 R N 0.776 121.274 120.500 -0.004 0.000 2.170 44 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 44 R C 2.153 178.452 176.300 -0.001 0.000 1.145 44 R CA 1.758 57.856 56.100 -0.003 0.000 0.984 44 R CB -0.571 29.727 30.300 -0.002 0.000 0.869 44 R HN 0.520 nan 8.270 nan 0.000 0.455 45 G N -0.902 107.899 108.800 0.002 0.000 2.510 45 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 45 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 45 G C 1.291 176.195 174.900 0.007 0.000 1.151 45 G CA 0.245 45.348 45.100 0.006 0.000 0.817 45 G HN 0.248 nan 8.290 nan 0.000 0.534 46 M N 0.447 120.050 119.600 0.005 0.000 2.144 46 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 46 M C 2.278 178.576 176.300 -0.003 0.000 1.067 46 M CA 1.428 56.731 55.300 0.005 0.000 1.095 46 M CB -0.237 32.364 32.600 0.002 0.000 1.365 46 M HN 0.242 nan 8.290 nan 0.000 0.406 47 I N -0.385 120.180 120.570 -0.009 0.000 2.286 47 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 47 I C 1.774 177.883 176.117 -0.012 0.000 1.104 47 I CA 0.790 62.080 61.300 -0.017 0.000 1.397 47 I CB -0.742 37.248 38.000 -0.017 0.000 1.072 47 I HN 0.317 nan 8.210 nan 0.000 0.417 48 N N 1.561 120.259 118.700 -0.002 0.000 2.205 48 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 48 N C 1.888 177.401 175.510 0.006 0.000 1.015 48 N CA 1.609 54.662 53.050 0.005 0.000 0.862 48 N CB -0.401 38.092 38.487 0.009 0.000 0.986 48 N HN 0.375 nan 8.380 nan 0.000 0.429 49 A N 0.786 123.610 122.820 0.007 0.000 1.858 49 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 49 A C 1.911 179.456 177.584 -0.065 0.000 1.190 49 A CA 1.374 53.421 52.037 0.017 0.000 0.617 49 A CB -0.562 18.468 19.000 0.051 0.000 0.827 49 A HN 0.129 nan 8.150 nan 0.000 0.443 50 V N 0.661 120.525 119.914 -0.083 0.000 3.490 50 V HA 0.024 4.144 4.120 -0.000 0.000 0.315 50 V C 1.972 178.022 176.094 -0.073 0.000 1.284 50 V CA 0.911 63.123 62.300 -0.147 0.000 1.233 50 V CB -0.855 30.904 31.823 -0.107 0.000 1.101 50 V HN 0.618 nan 8.190 nan 0.000 0.425 51 S N 0.907 116.592 115.700 -0.025 0.000 2.441 51 S HA -0.257 4.213 4.470 -0.000 0.000 0.242 51 S C 1.632 176.283 174.600 0.086 0.000 1.018 51 S CA 2.098 60.311 58.200 0.021 0.000 0.988 51 S CB -0.319 62.900 63.200 0.033 0.000 0.778 51 S HN 0.688 nan 8.310 nan 0.000 0.498 52 F N 2.643 122.542 119.950 -0.085 0.000 2.148 52 F HA 0.263 4.790 4.527 0.000 0.000 0.285 52 F C 1.963 177.727 175.800 -0.060 0.000 1.092 52 F CA 1.148 59.109 58.000 -0.064 0.000 1.218 52 F CB -0.646 38.316 39.000 -0.065 0.000 1.059 52 F HN 0.174 nan 8.300 nan 0.000 0.490 53 M N 0.838 120.233 119.600 -0.342 0.000 2.700 53 M HA 0.149 4.629 4.480 -0.000 0.000 0.249 53 M C -0.341 175.809 176.300 -0.250 0.000 1.082 53 M CA 0.554 55.609 55.300 -0.409 0.000 1.077 53 M CB -1.815 30.646 32.600 -0.231 0.000 1.477 53 M HN -0.059 nan 8.290 nan 0.000 0.529 54 V N 1.460 121.268 119.914 -0.177 0.000 2.668 54 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 54 V C -0.545 175.499 176.094 -0.083 0.000 1.071 54 V CA -0.958 61.272 62.300 -0.117 0.000 0.894 54 V CB 2.746 34.517 31.823 -0.087 0.000 1.008 54 V HN 0.110 nan 8.190 nan 0.000 0.425 55 K N 2.884 123.239 120.400 -0.075 0.000 2.318 55 K HA 0.718 5.038 4.320 -0.000 0.000 0.249 55 K C -0.108 176.466 176.600 -0.043 0.000 0.942 55 K CA -0.581 55.677 56.287 -0.050 0.000 0.808 55 K CB 2.441 34.913 32.500 -0.046 0.000 1.189 55 K HN 0.625 nan 8.250 nan 0.000 0.428 56 V N -1.670 118.226 119.914 -0.031 0.000 3.070 56 V HA 0.334 4.454 4.120 -0.000 0.000 0.355 56 V C -0.641 175.441 176.094 -0.020 0.000 1.400 56 V CA -0.480 61.803 62.300 -0.029 0.000 1.170 56 V CB -0.328 31.477 31.823 -0.030 0.000 1.169 56 V HN 0.855 nan 8.190 nan 0.000 0.554 57 E N -0.524 119.666 120.200 -0.017 0.000 2.759 57 E HA 0.520 4.870 4.350 -0.000 0.000 0.318 57 E C -0.665 175.929 176.600 -0.010 0.000 1.093 57 E CA -0.672 55.722 56.400 -0.011 0.000 0.762 57 E CB 0.790 30.486 29.700 -0.007 0.000 1.543 57 E HN 0.524 nan 8.360 nan 0.000 0.381 58 E N 0.000 120.194 120.200 -0.011 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440