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 3i1p_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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N 0.177 120.576 120.400 -0.002 0.000 1.016 2 K HA -0.181 4.139 4.320 -0.000 0.000 0.786 2 K C 0.455 177.053 176.600 -0.002 0.000 1.947 2 K CA 1.185 57.470 56.287 -0.002 0.000 1.330 2 K CB -1.247 31.251 32.500 -0.003 0.000 2.468 2 K HN 1.077 nan 8.250 nan 0.000 0.366 3 T N -1.310 113.242 114.554 -0.003 0.000 3.525 3 T HA 0.226 4.577 4.350 -0.000 0.000 0.286 3 T C -0.524 174.174 174.700 -0.004 0.000 0.944 3 T CA 0.138 62.237 62.100 -0.003 0.000 1.063 3 T CB 0.310 69.178 68.868 -0.001 0.000 1.179 3 T HN 0.538 nan 8.240 nan 0.000 0.493 4 I N 2.154 122.721 120.570 -0.006 0.000 8.905 4 I HA -0.158 4.012 4.170 -0.000 0.000 0.126 4 I C -0.434 175.676 176.117 -0.010 0.000 1.862 4 I CA 0.243 61.538 61.300 -0.009 0.000 2.041 4 I CB -0.470 37.524 38.000 -0.009 0.000 3.915 4 I HN 0.399 nan 8.210 nan 0.000 0.170 5 K N 5.753 126.143 120.400 -0.015 0.000 2.182 5 K HA 0.740 5.060 4.320 -0.000 0.000 0.262 5 K C -0.203 176.384 176.600 -0.022 0.000 0.957 5 K CA -0.959 55.317 56.287 -0.019 0.000 0.842 5 K CB 2.156 34.639 32.500 -0.028 0.000 1.099 5 K HN 0.289 nan 8.250 nan 0.000 0.438 6 I N 1.271 121.829 120.570 -0.020 0.000 2.934 6 I HA 0.419 4.589 4.170 -0.000 0.000 0.315 6 I C 0.339 176.439 176.117 -0.029 0.000 0.997 6 I CA -0.423 60.862 61.300 -0.025 0.000 1.184 6 I CB 1.314 39.301 38.000 -0.021 0.000 1.400 6 I HN 0.639 nan 8.210 nan 0.000 0.549 7 T N 1.464 115.997 114.554 -0.035 0.000 2.886 7 T HA 0.189 4.539 4.350 -0.000 0.000 0.330 7 T C 0.265 174.939 174.700 -0.044 0.000 1.488 7 T CA -0.527 61.553 62.100 -0.034 0.000 1.054 7 T CB 2.509 71.356 68.868 -0.036 0.000 1.348 7 T HN 0.604 nan 8.240 nan 0.000 0.489 8 Q N 0.971 120.749 119.800 -0.037 0.000 2.036 8 Q HA 0.002 4.342 4.340 -0.000 0.000 0.195 8 Q C 1.569 177.539 176.000 -0.049 0.000 0.971 8 Q CA 2.147 57.919 55.803 -0.050 0.000 0.826 8 Q CB 0.003 28.721 28.738 -0.033 0.000 0.896 8 Q HN 1.127 nan 8.270 nan 0.000 0.449 9 T N -3.264 111.274 114.554 -0.027 0.000 9.270 9 T HA -0.310 4.040 4.350 -0.000 0.000 0.360 9 T C 0.090 174.789 174.700 -0.003 0.000 1.823 9 T CA 1.650 63.741 62.100 -0.015 0.000 2.748 9 T CB -1.281 67.577 68.868 -0.016 0.000 2.671 9 T HN 0.405 nan 8.240 nan 0.000 1.169 10 R N 1.270 121.764 120.500 -0.009 0.000 2.510 10 R HA 0.527 4.867 4.340 -0.000 0.000 0.287 10 R C -0.197 176.110 176.300 0.011 0.000 1.084 10 R CA 0.040 56.150 56.100 0.016 0.000 0.934 10 R CB 1.992 32.320 30.300 0.047 0.000 1.201 10 R HN 0.517 nan 8.270 nan 0.000 0.431 11 S N 1.388 117.102 115.700 0.023 0.000 2.546 11 S HA 0.040 4.510 4.470 -0.000 0.000 0.290 11 S C 0.953 175.575 174.600 0.037 0.000 1.290 11 S CA -0.127 58.087 58.200 0.024 0.000 1.069 11 S CB 1.343 64.559 63.200 0.026 0.000 0.846 11 S HN 0.723 nan 8.310 nan 0.000 0.495 12 A N 4.674 127.511 122.820 0.028 0.000 2.416 12 A HA 0.308 4.628 4.320 -0.000 0.000 0.252 12 A C 1.213 178.833 177.584 0.060 0.000 1.353 12 A CA -0.502 51.562 52.037 0.046 0.000 0.996 12 A CB -0.891 18.123 19.000 0.025 0.000 0.961 12 A HN 0.909 nan 8.150 nan 0.000 0.523 13 I N -0.061 120.542 120.570 0.055 0.000 2.062 13 I HA -0.203 3.967 4.170 -0.000 0.000 0.216 13 I C 2.558 178.710 176.117 0.057 0.000 1.036 13 I CA 1.584 62.913 61.300 0.048 0.000 1.339 13 I CB -0.827 37.196 38.000 0.039 0.000 1.093 13 I HN 0.402 nan 8.210 nan 0.000 0.389 14 G N 0.617 109.453 108.800 0.060 0.000 2.708 14 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.210 14 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.210 14 G C 0.734 175.682 174.900 0.080 0.000 1.141 14 G CA -0.052 45.082 45.100 0.057 0.000 0.788 14 G HN 0.141 nan 8.290 nan 0.000 0.531 15 R N -0.140 120.432 120.500 0.120 0.000 2.738 15 R HA 0.244 4.584 4.340 -0.000 0.000 0.268 15 R C 0.861 177.240 176.300 0.132 0.000 1.062 15 R CA -0.521 55.694 56.100 0.193 0.000 1.158 15 R CB 0.208 30.680 30.300 0.286 0.000 1.046 15 R HN -0.026 nan 8.270 nan 0.000 0.493 16 L N 3.831 125.119 121.223 0.108 0.000 2.499 16 L HA 0.038 4.378 4.340 -0.000 0.000 0.281 16 L C -1.232 175.623 176.870 -0.025 0.000 1.234 16 L CA -0.958 53.858 54.840 -0.039 0.000 0.839 16 L CB -0.100 41.816 42.059 -0.237 0.000 1.104 16 L HN 0.484 nan 8.230 nan 0.000 0.500 17 P HA -0.122 nan 4.420 nan 0.000 0.219 17 P C 1.486 178.776 177.300 -0.017 0.000 1.146 17 P CA 1.150 64.243 63.100 -0.012 0.000 0.808 17 P CB 0.227 31.918 31.700 -0.016 0.000 0.779 18 K N -1.371 118.984 120.400 -0.075 0.000 2.155 18 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 18 K C 1.947 178.566 176.600 0.032 0.000 1.052 18 K CA 1.095 57.346 56.287 -0.061 0.000 0.948 18 K CB -0.148 32.275 32.500 -0.129 0.000 0.728 18 K HN 0.171 nan 8.250 nan 0.000 0.448 19 H N 0.693 119.792 119.070 0.048 0.000 2.343 19 H HA 0.003 4.559 4.556 -0.000 0.000 0.303 19 H C 1.762 177.096 175.328 0.011 0.000 1.068 19 H CA 1.187 57.259 56.048 0.040 0.000 1.359 19 H CB -0.092 29.727 29.762 0.094 0.000 1.402 19 H HN 0.133 nan 8.280 nan 0.000 0.515 20 K N 0.702 121.191 120.400 0.148 0.000 2.059 20 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 20 K C 2.379 179.010 176.600 0.051 0.000 1.050 20 K CA 1.539 57.872 56.287 0.076 0.000 0.927 20 K CB -0.183 32.349 32.500 0.054 0.000 0.714 20 K HN 0.201 nan 8.250 nan 0.000 0.447 21 A N 1.266 124.116 122.820 0.049 0.000 1.877 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 21 A C 2.375 179.979 177.584 0.032 0.000 1.186 21 A CA 2.362 54.419 52.037 0.032 0.000 0.620 21 A CB -1.335 17.680 19.000 0.025 0.000 0.822 21 A HN 0.539 nan 8.150 nan 0.000 0.443 22 T N -2.344 112.240 114.554 0.050 0.000 2.929 22 T HA -0.071 4.279 4.350 -0.000 0.000 0.271 22 T C 1.606 176.311 174.700 0.009 0.000 1.085 22 T CA 1.403 63.524 62.100 0.035 0.000 1.125 22 T CB -0.279 68.621 68.868 0.054 0.000 0.874 22 T HN 0.103 nan 8.240 nan 0.000 0.494 23 L N -0.042 121.185 121.223 0.006 0.000 2.131 23 L HA 0.257 4.597 4.340 -0.000 0.000 0.206 23 L C 2.348 179.216 176.870 -0.003 0.000 1.087 23 L CA 0.855 55.689 54.840 -0.010 0.000 0.767 23 L CB -1.473 40.576 42.059 -0.016 0.000 0.917 23 L HN 0.307 nan 8.230 nan 0.000 0.441 24 L N -0.080 121.146 121.223 0.004 0.000 2.447 24 L HA -0.082 4.258 4.340 -0.000 0.000 0.225 24 L C 2.276 179.146 176.870 0.000 0.000 1.148 24 L CA 1.494 56.335 54.840 0.002 0.000 0.808 24 L CB -1.471 40.591 42.059 0.006 0.000 0.928 24 L HN 0.255 nan 8.230 nan 0.000 0.448 25 G N -2.193 106.608 108.800 0.002 0.000 2.709 25 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 25 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 25 G C 1.457 176.355 174.900 -0.002 0.000 1.129 25 G CA -0.153 44.948 45.100 0.001 0.000 0.793 25 G HN 0.317 nan 8.290 nan 0.000 0.524 26 L N 0.686 121.906 121.223 -0.005 0.000 2.558 26 L HA 0.294 4.634 4.340 -0.000 0.000 0.225 26 L C 1.479 178.348 176.870 -0.002 0.000 1.128 26 L CA 0.362 55.198 54.840 -0.006 0.000 0.868 26 L CB -0.077 41.973 42.059 -0.014 0.000 1.006 26 L HN 0.249 nan 8.230 nan 0.000 0.454 27 G N 2.139 110.936 108.800 -0.005 0.000 2.434 27 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.224 27 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.224 27 G C -0.376 174.522 174.900 -0.003 0.000 0.807 27 G CA 0.313 45.408 45.100 -0.009 0.000 1.113 27 G HN 0.421 nan 8.290 nan 0.000 0.327 28 L N -0.635 120.586 121.223 -0.003 0.000 2.845 28 L HA 0.572 4.912 4.340 -0.000 0.000 0.253 28 L C 0.556 177.429 176.870 0.005 0.000 0.959 28 L CA -1.302 53.545 54.840 0.011 0.000 1.001 28 L CB 0.353 42.425 42.059 0.022 0.000 1.374 28 L HN 0.243 nan 8.230 nan 0.000 0.469 29 R N 1.619 122.120 120.500 0.002 0.000 2.056 29 R HA 0.228 4.568 4.340 -0.000 0.000 0.220 29 R C 0.776 177.082 176.300 0.009 0.000 1.187 29 R CA 1.107 57.208 56.100 0.001 0.000 0.932 29 R CB -0.128 30.167 30.300 -0.007 0.000 0.821 29 R HN 0.620 nan 8.270 nan 0.000 0.449 30 R N 1.016 121.526 120.500 0.017 0.000 3.160 30 R HA 0.082 4.422 4.340 -0.000 0.000 0.266 30 R C 0.474 176.785 176.300 0.019 0.000 1.167 30 R CA -0.001 56.111 56.100 0.020 0.000 1.124 30 R CB -0.312 30.005 30.300 0.028 0.000 1.034 30 R HN 0.311 nan 8.270 nan 0.000 0.536 31 I N -0.985 119.595 120.570 0.016 0.000 2.501 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.305 31 I C 0.195 176.318 176.117 0.010 0.000 1.197 31 I CA 0.072 61.377 61.300 0.008 0.000 1.793 31 I CB -0.834 37.169 38.000 0.005 0.000 1.521 31 I HN 0.660 nan 8.210 nan 0.000 0.843 32 G N 4.145 112.954 108.800 0.015 0.000 3.144 32 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.247 32 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.247 32 G C 0.237 175.164 174.900 0.044 0.000 0.899 32 G CA 0.340 45.452 45.100 0.019 0.000 0.822 32 G HN 1.018 nan 8.290 nan 0.000 0.362 33 H N 1.527 120.587 119.070 -0.016 0.000 2.560 33 H HA 0.086 4.642 4.556 -0.000 0.000 0.283 33 H C 1.906 177.226 175.328 -0.013 0.000 1.028 33 H CA 2.120 58.160 56.048 -0.013 0.000 1.221 33 H CB 0.121 29.876 29.762 -0.012 0.000 1.363 33 H HN 1.273 nan 8.280 nan 0.000 0.594 34 T N -0.947 113.560 114.554 -0.079 0.000 4.056 34 T HA -0.215 4.135 4.350 -0.000 0.000 0.356 34 T C 0.076 174.714 174.700 -0.102 0.000 0.757 34 T CA 0.536 62.570 62.100 -0.110 0.000 1.949 34 T CB -2.420 66.356 68.868 -0.152 0.000 1.834 34 T HN 0.317 nan 8.240 nan 0.000 0.846 35 V N 1.110 121.031 119.914 0.012 0.000 2.555 35 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 35 V C 0.771 176.886 176.094 0.034 0.000 1.044 35 V CA -0.233 62.124 62.300 0.094 0.000 1.026 35 V CB 1.405 33.327 31.823 0.164 0.000 0.981 35 V HN 0.547 nan 8.190 nan 0.000 0.480 36 E N 6.238 126.458 120.200 0.033 0.000 2.089 36 E HA 0.287 4.637 4.350 -0.000 0.000 0.284 36 E C 0.255 176.867 176.600 0.020 0.000 1.023 36 E CA -0.564 55.844 56.400 0.014 0.000 0.819 36 E CB 1.094 30.798 29.700 0.007 0.000 1.076 36 E HN 0.751 nan 8.360 nan 0.000 0.396 37 R N 3.425 123.932 120.500 0.011 0.000 1.950 37 R HA 0.297 4.637 4.340 -0.000 0.000 0.197 37 R C 0.274 176.577 176.300 0.006 0.000 1.471 37 R CA 0.739 56.844 56.100 0.010 0.000 1.156 37 R CB 0.305 30.608 30.300 0.005 0.000 0.905 37 R HN 0.621 nan 8.270 nan 0.000 0.489 38 E N -1.726 118.475 120.200 0.002 0.000 2.238 38 E HA 0.111 4.461 4.350 -0.000 0.000 0.252 38 E C -1.681 174.918 176.600 -0.001 0.000 1.317 38 E CA -0.404 55.996 56.400 0.001 0.000 0.921 38 E CB 1.005 30.705 29.700 0.001 0.000 1.626 38 E HN 0.186 nan 8.360 nan 0.000 0.488 39 D N 0.938 121.338 120.400 -0.001 0.000 2.613 39 D HA 0.281 4.921 4.640 -0.000 0.000 0.312 39 D C -1.338 174.962 176.300 -0.001 0.000 1.202 39 D CA -0.035 53.964 54.000 -0.002 0.000 0.825 39 D CB 0.224 41.023 40.800 -0.002 0.000 1.113 39 D HN 0.208 nan 8.370 nan 0.000 0.502 40 T N 1.256 115.810 114.554 -0.001 0.000 2.829 40 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 40 T C -1.712 172.988 174.700 0.000 0.000 0.990 40 T CA -1.540 60.560 62.100 0.000 0.000 1.028 40 T CB 1.939 70.808 68.868 0.001 0.000 0.951 40 T HN -0.041 nan 8.240 nan 0.000 0.460 41 P HA -0.082 nan 4.420 nan 0.000 0.224 41 P C 1.132 178.433 177.300 0.003 0.000 1.142 41 P CA 0.553 63.654 63.100 0.002 0.000 0.778 41 P CB 0.049 31.751 31.700 0.003 0.000 0.764 42 A N 0.545 123.367 122.820 0.003 0.000 1.823 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 42 A C 1.901 179.487 177.584 0.002 0.000 1.225 42 A CA 1.849 53.888 52.037 0.003 0.000 0.604 42 A CB -1.582 17.419 19.000 0.003 0.000 0.878 42 A HN 0.224 nan 8.150 nan 0.000 0.450 43 I N -1.416 119.154 120.570 0.000 0.000 2.567 43 I HA -0.026 4.144 4.170 -0.000 0.000 0.257 43 I C 2.079 178.193 176.117 -0.005 0.000 1.184 43 I CA 2.012 63.311 61.300 -0.002 0.000 1.451 43 I CB -0.508 37.490 38.000 -0.002 0.000 1.089 43 I HN 0.338 nan 8.210 nan 0.000 0.441 44 R N 1.261 121.759 120.500 -0.004 0.000 2.246 44 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 44 R C 2.180 178.478 176.300 -0.003 0.000 0.984 44 R CA 0.823 56.920 56.100 -0.005 0.000 1.015 44 R CB -0.400 29.898 30.300 -0.004 0.000 0.930 44 R HN 0.453 nan 8.270 nan 0.000 0.475 45 G N 0.277 109.078 108.800 0.001 0.000 2.572 45 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 45 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 45 G C 1.252 176.156 174.900 0.008 0.000 1.133 45 G CA 0.138 45.242 45.100 0.006 0.000 0.791 45 G HN 0.231 nan 8.290 nan 0.000 0.538 46 M N 0.171 119.773 119.600 0.002 0.000 2.287 46 M HA 0.158 4.638 4.480 -0.000 0.000 0.266 46 M C 2.298 178.589 176.300 -0.015 0.000 1.079 46 M CA 0.475 55.776 55.300 0.001 0.000 1.146 46 M CB -0.162 32.437 32.600 -0.002 0.000 1.374 46 M HN 0.049 nan 8.290 nan 0.000 0.435 47 I N 2.161 122.718 120.570 -0.023 0.000 2.087 47 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 47 I C 2.347 178.440 176.117 -0.040 0.000 1.054 47 I CA 1.981 63.256 61.300 -0.041 0.000 1.311 47 I CB -1.737 36.244 38.000 -0.031 0.000 1.024 47 I HN 0.499 nan 8.210 nan 0.000 0.402 48 N N 2.327 121.020 118.700 -0.012 0.000 2.184 48 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 48 N C 1.643 177.165 175.510 0.020 0.000 1.011 48 N CA 2.062 55.116 53.050 0.006 0.000 0.867 48 N CB -0.610 37.889 38.487 0.018 0.000 0.993 48 N HN 0.396 nan 8.380 nan 0.000 0.433 49 A N 1.108 123.938 122.820 0.016 0.000 1.832 49 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 49 A C 1.901 179.455 177.584 -0.050 0.000 1.200 49 A CA 1.969 54.037 52.037 0.052 0.000 0.610 49 A CB -0.815 18.234 19.000 0.082 0.000 0.842 49 A HN 0.366 nan 8.150 nan 0.000 0.444 50 V N -0.277 119.521 119.914 -0.194 0.000 3.164 50 V HA 0.190 4.310 4.120 -0.000 0.000 0.388 50 V C 1.393 177.167 176.094 -0.533 0.000 1.279 50 V CA 0.597 62.584 62.300 -0.522 0.000 1.426 50 V CB -1.156 30.422 31.823 -0.408 0.000 1.330 50 V HN 0.610 nan 8.190 nan 0.000 0.511 51 S N 1.499 117.028 115.700 -0.285 0.000 2.387 51 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 51 S C 1.487 176.002 174.600 -0.141 0.000 1.026 51 S CA 1.207 59.322 58.200 -0.142 0.000 0.972 51 S CB -0.882 62.319 63.200 0.002 0.000 0.814 51 S HN 0.850 nan 8.310 nan 0.000 0.477 52 F N 1.290 121.192 119.950 -0.080 0.000 2.788 52 F HA 0.477 5.004 4.527 0.000 0.000 0.300 52 F C 0.885 176.652 175.800 -0.055 0.000 1.229 52 F CA -0.468 57.497 58.000 -0.059 0.000 1.446 52 F CB -1.030 37.936 39.000 -0.057 0.000 1.118 52 F HN 0.125 nan 8.300 nan 0.000 0.579 53 M N 1.461 120.813 119.600 -0.413 0.000 4.045 53 M HA 0.366 4.846 4.480 -0.000 0.000 0.498 53 M C -1.174 175.003 176.300 -0.205 0.000 1.896 53 M CA -0.342 54.792 55.300 -0.278 0.000 0.626 53 M CB 1.472 33.845 32.600 -0.378 0.000 1.458 53 M HN -0.067 nan 8.290 nan 0.000 0.556 54 V N -2.316 117.509 119.914 -0.148 0.000 2.653 54 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 54 V C -1.002 175.055 176.094 -0.061 0.000 1.097 54 V CA -0.686 61.553 62.300 -0.102 0.000 0.908 54 V CB 2.088 33.842 31.823 -0.114 0.000 1.024 54 V HN 0.265 nan 8.190 nan 0.000 0.435 55 K N 2.845 123.218 120.400 -0.045 0.000 2.156 55 K HA 0.742 5.062 4.320 -0.000 0.000 0.271 55 K C -1.139 175.443 176.600 -0.030 0.000 0.995 55 K CA -0.473 55.795 56.287 -0.031 0.000 0.890 55 K CB 1.948 34.433 32.500 -0.025 0.000 1.073 55 K HN 0.741 nan 8.250 nan 0.000 0.454 56 V N 3.743 123.643 119.914 -0.024 0.000 2.409 56 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 56 V C -0.138 175.945 176.094 -0.018 0.000 1.020 56 V CA -0.792 61.495 62.300 -0.021 0.000 0.848 56 V CB 1.483 33.294 31.823 -0.019 0.000 0.990 56 V HN 0.749 nan 8.190 nan 0.000 0.430 57 E N 3.370 123.559 120.200 -0.018 0.000 2.133 57 E HA 0.489 4.839 4.350 -0.000 0.000 0.274 57 E C -0.617 175.975 176.600 -0.014 0.000 0.930 57 E CA -0.463 55.927 56.400 -0.017 0.000 0.770 57 E CB 1.536 31.224 29.700 -0.020 0.000 1.104 57 E HN 0.723 nan 8.360 nan 0.000 0.403 58 E N 0.000 120.193 120.200 -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 29.696 29.700 -0.007 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440