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 3kir_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.447 55.300 0.246 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 K N -0.030 120.464 120.400 0.157 0.000 4.564 2 K HA 0.630 4.950 4.320 -0.000 0.000 0.234 2 K C 0.937 177.388 176.600 -0.249 0.000 1.062 2 K CA -0.241 56.005 56.287 -0.068 0.000 1.948 2 K CB -0.158 32.336 32.500 -0.010 0.000 2.935 2 K HN 0.207 nan 8.250 nan 0.000 0.681 3 E N -0.181 119.970 120.200 -0.082 0.000 3.437 3 E HA -0.276 4.074 4.350 -0.000 0.000 0.407 3 E C 0.674 177.186 176.600 -0.146 0.000 1.489 3 E CA 2.342 58.706 56.400 -0.060 0.000 1.375 3 E CB -1.606 28.162 29.700 0.114 0.000 1.472 3 E HN 0.783 nan 8.360 nan 0.000 0.418 4 G N 0.863 109.521 108.800 -0.237 0.000 3.298 4 G HA2 0.254 4.214 3.960 -0.000 0.000 0.226 4 G HA3 0.254 4.214 3.960 -0.000 0.000 0.226 4 G C 0.165 175.018 174.900 -0.078 0.000 1.138 4 G CA 0.227 45.223 45.100 -0.174 0.000 1.136 4 G HN 0.589 nan 8.290 nan 0.000 0.618 5 I N -2.030 118.537 120.570 -0.004 0.000 3.013 5 I HA 0.400 4.570 4.170 -0.000 0.000 0.321 5 I C -0.426 175.871 176.117 0.299 0.000 1.497 5 I CA -0.769 60.612 61.300 0.134 0.000 0.862 5 I CB -1.565 36.510 38.000 0.124 0.000 1.654 5 I HN 0.192 nan 8.210 nan 0.000 0.609 6 H N 1.158 120.227 119.070 -0.002 0.000 2.669 6 H HA 0.555 5.111 4.556 -0.000 0.000 0.318 6 H C -1.274 174.054 175.328 -0.001 0.000 1.429 6 H CA -1.552 54.495 56.048 -0.002 0.000 1.460 6 H CB 0.650 30.409 29.762 -0.005 0.000 1.784 6 H HN -0.012 nan 8.280 nan 0.000 0.750 7 P HA -0.031 nan 4.420 nan 0.000 0.218 7 P C 0.734 178.071 177.300 0.062 0.000 1.152 7 P CA 1.320 64.463 63.100 0.072 0.000 0.826 7 P CB 0.629 32.357 31.700 0.046 0.000 0.790 8 K N -3.808 116.637 120.400 0.075 0.000 3.058 8 K HA -0.094 4.226 4.320 -0.000 0.000 0.445 8 K C -0.966 175.660 176.600 0.043 0.000 0.347 8 K CA 0.594 56.908 56.287 0.046 0.000 1.973 8 K CB -0.933 31.585 32.500 0.031 0.000 0.492 8 K HN -0.041 nan 8.250 nan 0.000 0.388 9 L N 1.662 122.912 121.223 0.045 0.000 2.443 9 L HA -0.074 4.266 4.340 -0.000 0.000 0.645 9 L C -1.600 175.309 176.870 0.066 0.000 1.007 9 L CA 0.700 55.569 54.840 0.049 0.000 1.350 9 L CB -0.954 41.122 42.059 0.028 0.000 2.011 9 L HN 0.178 nan 8.230 nan 0.000 0.954 10 V N 7.426 127.395 119.914 0.090 0.000 2.864 10 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 10 V C -1.762 174.435 176.094 0.171 0.000 1.073 10 V CA -1.256 61.113 62.300 0.115 0.000 0.956 10 V CB 2.595 34.456 31.823 0.063 0.000 1.023 10 V HN 0.710 nan 8.190 nan 0.000 0.435 11 P HA 0.309 nan 4.420 nan 0.000 0.268 11 P C -0.950 176.315 177.300 -0.057 0.000 1.204 11 P CA 0.206 63.321 63.100 0.025 0.000 0.768 11 P CB 1.146 32.799 31.700 -0.078 0.000 0.842 12 A N 3.561 126.311 122.820 -0.117 0.000 2.564 12 A HA 0.809 5.129 4.320 -0.000 0.000 0.288 12 A C -0.556 176.963 177.584 -0.109 0.000 1.164 12 A CA -0.765 51.222 52.037 -0.084 0.000 0.712 12 A CB 1.780 20.753 19.000 -0.045 0.000 1.303 12 A HN 0.651 nan 8.150 nan 0.000 0.418 13 R N 0.330 120.783 120.500 -0.079 0.000 2.621 13 R HA 0.706 5.046 4.340 -0.000 0.000 0.292 13 R C -1.988 174.278 176.300 -0.056 0.000 0.969 13 R CA -0.478 55.581 56.100 -0.068 0.000 0.887 13 R CB 0.926 31.194 30.300 -0.053 0.000 1.180 13 R HN 0.384 nan 8.270 nan 0.000 0.450 14 I N 2.995 123.540 120.570 -0.043 0.000 2.385 14 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 14 I C 0.209 176.320 176.117 -0.009 0.000 0.988 14 I CA -0.919 60.361 61.300 -0.033 0.000 1.265 14 I CB 1.434 39.421 38.000 -0.021 0.000 1.388 14 I HN 0.519 nan 8.210 nan 0.000 0.480 15 I N 5.663 126.237 120.570 0.007 0.000 2.479 15 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 15 I C 0.486 176.638 176.117 0.058 0.000 1.102 15 I CA -0.282 61.044 61.300 0.043 0.000 1.196 15 I CB 0.424 38.477 38.000 0.089 0.000 1.427 15 I HN 0.638 nan 8.210 nan 0.000 0.503 16 C N 3.829 123.152 119.300 0.038 0.000 2.876 16 C HA 0.283 4.743 4.460 -0.000 0.000 0.284 16 C C 2.178 177.191 174.990 0.039 0.000 1.458 16 C CA 0.590 59.631 59.018 0.039 0.000 2.113 16 C CB 0.329 28.087 27.740 0.030 0.000 2.154 16 C HN 0.902 nan 8.230 nan 0.000 0.694 17 G N -0.919 107.898 108.800 0.028 0.000 2.887 17 G HA2 0.057 4.017 3.960 -0.000 0.000 0.211 17 G HA3 0.057 4.017 3.960 -0.000 0.000 0.211 17 G C 0.734 175.640 174.900 0.009 0.000 1.152 17 G CA 0.864 45.974 45.100 0.016 0.000 0.769 17 G HN 1.125 nan 8.290 nan 0.000 0.541 18 C N -0.959 118.350 119.300 0.015 0.000 2.422 18 C HA 0.698 5.158 4.460 -0.000 0.000 0.301 18 C C 1.961 176.960 174.990 0.016 0.000 1.444 18 C CA -0.437 58.589 59.018 0.013 0.000 1.771 18 C CB -0.852 26.899 27.740 0.019 0.000 2.834 18 C HN 0.817 nan 8.230 nan 0.000 0.545 19 G N 1.905 110.714 108.800 0.015 0.000 3.246 19 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.227 19 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.227 19 G C 0.302 175.212 174.900 0.017 0.000 1.291 19 G CA 0.777 45.886 45.100 0.015 0.000 0.900 19 G HN 1.002 nan 8.290 nan 0.000 0.538 20 N N 0.476 119.187 118.700 0.017 0.000 1.920 20 N HA 0.127 4.867 4.740 -0.000 0.000 0.307 20 N C -0.366 175.153 175.510 0.015 0.000 1.305 20 N CA 0.474 53.534 53.050 0.017 0.000 0.800 20 N CB 0.147 38.648 38.487 0.023 0.000 1.035 20 N HN 0.317 nan 8.380 nan 0.000 0.498 21 V N 5.902 125.821 119.914 0.008 0.000 2.326 21 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 21 V C -0.039 176.051 176.094 -0.007 0.000 1.015 21 V CA -0.713 61.587 62.300 0.001 0.000 0.823 21 V CB 0.930 32.751 31.823 -0.002 0.000 1.009 21 V HN 0.478 nan 8.190 nan 0.000 0.436 22 I N 3.805 124.370 120.570 -0.008 0.000 2.472 22 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 22 I C 0.361 176.456 176.117 -0.037 0.000 1.016 22 I CA 0.032 61.323 61.300 -0.014 0.000 1.348 22 I CB 0.928 38.926 38.000 -0.003 0.000 1.417 22 I HN 0.593 nan 8.210 nan 0.000 0.521 23 E N 4.034 124.202 120.200 -0.053 0.000 2.165 23 E HA 0.638 4.988 4.350 -0.000 0.000 0.266 23 E C -0.703 175.812 176.600 -0.142 0.000 0.889 23 E CA -0.276 56.062 56.400 -0.103 0.000 0.756 23 E CB 1.164 30.799 29.700 -0.108 0.000 1.131 23 E HN 0.867 nan 8.360 nan 0.000 0.411 24 T N 0.407 114.837 114.554 -0.207 0.000 2.631 24 T HA 0.395 4.745 4.350 -0.000 0.000 0.261 24 T C -1.150 173.296 174.700 -0.424 0.000 1.109 24 T CA -0.581 61.376 62.100 -0.238 0.000 1.180 24 T CB 0.329 69.223 68.868 0.044 0.000 1.756 24 T HN 0.303 nan 8.240 nan 0.000 0.443 25 Y N -0.276 120.021 120.300 -0.006 0.000 2.669 25 Y HA 0.838 5.388 4.550 -0.000 0.000 0.335 25 Y C 1.041 176.936 175.900 -0.009 0.000 1.116 25 Y CA -0.133 57.963 58.100 -0.007 0.000 1.081 25 Y CB 1.930 40.389 38.460 -0.002 0.000 1.297 25 Y HN 1.174 nan 8.280 nan 0.000 0.484 26 S N -1.087 114.712 115.700 0.166 0.000 7.170 26 S HA 0.288 4.758 4.470 -0.000 0.000 0.067 26 S C -0.487 174.146 174.600 0.055 0.000 1.517 26 S CA 0.150 58.399 58.200 0.081 0.000 0.948 26 S CB 0.622 63.847 63.200 0.042 0.000 1.118 26 S HN 1.143 nan 8.310 nan 0.000 0.546 27 T N 0.668 115.239 114.554 0.028 0.000 4.328 27 T HA 0.528 4.878 4.350 -0.000 0.000 0.356 27 T C -2.167 172.529 174.700 -0.007 0.000 0.889 27 T CA 0.704 62.814 62.100 0.017 0.000 0.998 27 T CB 0.367 69.244 68.868 0.015 0.000 1.122 27 T HN 1.308 nan 8.240 nan 0.000 0.467 28 K N 5.187 125.583 120.400 -0.008 0.000 3.896 28 K HA -0.043 4.277 4.320 -0.000 0.000 0.955 28 K C -2.743 173.831 176.600 -0.044 0.000 1.356 28 K CA 0.375 56.647 56.287 -0.026 0.000 1.298 28 K CB -0.494 31.981 32.500 -0.042 0.000 2.979 28 K HN 0.450 nan 8.250 nan 0.000 0.197 29 P HA -0.139 nan 4.420 nan 0.000 0.227 29 P C -0.450 176.814 177.300 -0.060 0.000 1.145 29 P CA 0.949 64.023 63.100 -0.044 0.000 0.769 29 P CB 0.184 31.866 31.700 -0.031 0.000 0.769 30 E N -0.026 120.129 120.200 -0.075 0.000 1.993 30 E HA 0.293 4.643 4.350 -0.000 0.000 0.271 30 E C -0.793 175.644 176.600 -0.272 0.000 1.008 30 E CA -0.222 56.115 56.400 -0.105 0.000 0.814 30 E CB -0.446 29.227 29.700 -0.045 0.000 1.098 30 E HN -0.050 nan 8.360 nan 0.000 0.407 31 I N 4.481 124.893 120.570 -0.263 0.000 2.439 31 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 31 I C -1.371 174.579 176.117 -0.278 0.000 1.021 31 I CA -0.977 60.098 61.300 -0.376 0.000 1.091 31 I CB 0.924 38.811 38.000 -0.188 0.000 1.242 31 I HN 0.267 nan 8.210 nan 0.000 0.439 32 Y N 6.856 127.156 120.300 0.000 0.000 2.842 32 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 32 Y C -0.055 175.845 175.900 -0.001 0.000 1.019 32 Y CA -1.469 56.631 58.100 -0.001 0.000 1.258 32 Y CB -0.574 37.884 38.460 -0.003 0.000 1.106 32 Y HN 0.201 nan 8.280 nan 0.000 0.545 33 V N 1.619 121.606 119.914 0.122 0.000 3.851 33 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 33 V C 0.743 176.889 176.094 0.087 0.000 0.933 33 V CA 0.165 62.519 62.300 0.089 0.000 0.934 33 V CB 0.998 32.847 31.823 0.044 0.000 1.231 33 V HN 0.622 nan 8.190 nan 0.000 0.412 34 E N -1.555 118.677 120.200 0.053 0.000 2.475 34 E HA 0.365 4.715 4.350 -0.000 0.000 0.205 34 E C -0.866 175.744 176.600 0.017 0.000 0.822 34 E CA 0.373 56.791 56.400 0.031 0.000 1.240 34 E CB 1.158 30.870 29.700 0.020 0.000 1.222 34 E HN 0.360 nan 8.360 nan 0.000 0.581 35 V N 1.121 121.048 119.914 0.022 0.000 2.775 35 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 35 V C -0.190 175.928 176.094 0.040 0.000 1.226 35 V CA -0.873 61.440 62.300 0.023 0.000 0.934 35 V CB 1.190 33.015 31.823 0.004 0.000 1.056 35 V HN 0.468 nan 8.190 nan 0.000 0.436 36 C N 2.003 121.332 119.300 0.049 0.000 3.537 36 C HA 0.808 5.268 4.460 -0.000 0.000 0.241 36 C C 0.974 176.013 174.990 0.082 0.000 3.137 36 C CA -0.605 58.448 59.018 0.058 0.000 1.892 36 C CB 1.157 28.924 27.740 0.045 0.000 3.438 36 C HN 0.661 nan 8.230 nan 0.000 0.455 37 S N 0.585 116.332 115.700 0.078 0.000 2.585 37 S HA 0.456 4.926 4.470 -0.000 0.000 0.273 37 S C 0.039 174.695 174.600 0.093 0.000 1.339 37 S CA 0.428 58.685 58.200 0.096 0.000 1.028 37 S CB 0.541 63.784 63.200 0.072 0.000 0.906 37 S HN 0.957 nan 8.310 nan 0.000 0.528 38 K N -0.172 120.298 120.400 0.115 0.000 3.081 38 K HA -0.121 4.199 4.320 -0.000 0.000 0.236 38 K C -0.937 175.751 176.600 0.147 0.000 1.342 38 K CA 0.339 56.689 56.287 0.106 0.000 0.727 38 K CB -1.622 30.922 32.500 0.074 0.000 2.109 38 K HN 0.643 nan 8.250 nan 0.000 0.552 39 C N 1.946 121.376 119.300 0.217 0.000 3.445 39 C HA 0.657 5.117 4.460 -0.000 0.000 0.213 39 C C -1.428 173.839 174.990 0.462 0.000 1.319 39 C CA -0.079 59.139 59.018 0.333 0.000 1.402 39 C CB -0.346 27.533 27.740 0.232 0.000 1.819 39 C HN 0.484 nan 8.230 nan 0.000 0.491 40 H N 1.911 121.101 119.070 0.200 0.000 3.704 40 H HA 0.160 4.716 4.556 -0.000 0.000 0.456 40 H C -2.647 172.568 175.328 -0.188 0.000 1.737 40 H CA -0.299 55.590 56.048 -0.267 0.000 1.659 40 H CB 0.592 30.255 29.762 -0.165 0.000 2.935 40 H HN 0.498 nan 8.280 nan 0.000 0.408 41 P HA 0.494 nan 4.420 nan 0.000 0.279 41 P C -0.705 176.374 177.300 -0.369 0.000 1.282 41 P CA -0.300 62.552 63.100 -0.415 0.000 0.788 41 P CB 0.669 32.249 31.700 -0.199 0.000 1.139 42 F N -3.924 115.979 119.950 -0.078 0.000 3.052 42 F HA 0.412 4.939 4.527 -0.000 0.000 0.323 42 F C -0.568 175.153 175.800 -0.132 0.000 1.178 42 F CA -2.098 55.874 58.000 -0.046 0.000 0.892 42 F CB -0.702 38.336 39.000 0.064 0.000 1.416 42 F HN 0.471 nan 8.300 nan 0.000 0.488 43 Y N -0.124 120.338 120.300 0.269 0.000 3.104 43 Y HA 0.110 4.660 4.550 -0.000 0.000 0.354 43 Y C 0.852 176.814 175.900 0.104 0.000 1.243 43 Y CA -0.727 57.448 58.100 0.125 0.000 1.397 43 Y CB -2.151 36.332 38.460 0.039 0.000 1.237 43 Y HN 1.232 nan 8.280 nan 0.000 0.658 44 T N -1.692 113.012 114.554 0.250 0.000 2.337 44 T HA 0.186 4.536 4.350 -0.000 0.000 0.269 44 T C 0.429 175.158 174.700 0.048 0.000 0.958 44 T CA 0.500 62.684 62.100 0.140 0.000 1.487 44 T CB -0.920 68.063 68.868 0.191 0.000 1.072 44 T HN 1.670 nan 8.240 nan 0.000 0.390 45 G N 0.463 109.289 108.800 0.043 0.000 3.251 45 G HA2 0.618 4.578 3.960 -0.000 0.000 0.248 45 G HA3 0.618 4.578 3.960 -0.000 0.000 0.248 45 G C -1.181 173.735 174.900 0.025 0.000 1.320 45 G CA -0.625 44.487 45.100 0.020 0.000 0.982 45 G HN 0.948 nan 8.290 nan 0.000 0.575 46 Q N -0.779 119.032 119.800 0.019 0.000 2.284 46 Q HA 0.476 4.816 4.340 -0.000 0.000 0.269 46 Q C -0.654 175.359 176.000 0.022 0.000 1.026 46 Q CA -0.577 55.240 55.803 0.024 0.000 0.831 46 Q CB 1.938 30.691 28.738 0.024 0.000 1.322 46 Q HN 0.484 nan 8.270 nan 0.000 0.419 47 Q N 1.986 121.805 119.800 0.030 0.000 3.182 47 Q HA 0.702 5.042 4.340 -0.000 0.000 0.212 47 Q C -0.653 175.386 176.000 0.065 0.000 1.099 47 Q CA -0.630 55.194 55.803 0.034 0.000 0.680 47 Q CB 1.517 30.274 28.738 0.031 0.000 3.554 47 Q HN 0.777 nan 8.270 nan 0.000 0.361 48 R N -1.402 119.157 120.500 0.098 0.000 3.720 48 R HA 0.177 4.517 4.340 -0.000 0.000 0.263 48 R C -1.878 174.617 176.300 0.324 0.000 0.918 48 R CA -0.374 55.828 56.100 0.169 0.000 0.804 48 R CB -0.161 30.249 30.300 0.183 0.000 1.397 48 R HN 0.409 nan 8.270 nan 0.000 0.521 49 F N -0.847 119.105 119.950 0.005 0.000 2.184 49 F HA -0.170 4.357 4.527 0.000 0.000 0.318 49 F C 0.944 176.746 175.800 0.004 0.000 1.112 49 F CA 0.587 58.589 58.000 0.004 0.000 0.912 49 F CB -0.863 38.139 39.000 0.004 0.000 4.132 49 F HN 0.302 nan 8.300 nan 0.000 0.139 50 V N 1.997 121.892 119.914 -0.032 0.000 2.235 50 V HA -0.296 3.824 4.120 -0.000 0.000 0.244 50 V C 1.844 177.978 176.094 0.067 0.000 1.036 50 V CA 3.134 65.428 62.300 -0.011 0.000 1.001 50 V CB -0.566 31.218 31.823 -0.064 0.000 0.643 50 V HN 1.347 nan 8.190 nan 0.000 0.463 51 D N -0.161 120.300 120.400 0.102 0.000 2.531 51 D HA -0.259 4.381 4.640 -0.000 0.000 0.176 51 D C 0.676 177.007 176.300 0.052 0.000 1.217 51 D CA 1.913 55.969 54.000 0.093 0.000 1.125 51 D CB -2.225 38.637 40.800 0.104 0.000 1.148 51 D HN 0.752 nan 8.370 nan 0.000 0.430 52 T N -1.936 112.639 114.554 0.036 0.000 3.688 52 T HA 0.578 4.928 4.350 -0.000 0.000 0.307 52 T C 0.000 174.710 174.700 0.016 0.000 1.382 52 T CA -0.258 61.856 62.100 0.023 0.000 1.136 52 T CB 1.058 69.937 68.868 0.017 0.000 1.207 52 T HN 0.393 nan 8.240 nan 0.000 0.854 53 E N 0.692 120.903 120.200 0.019 0.000 2.429 53 E HA 0.541 4.891 4.350 -0.000 0.000 0.280 53 E C -0.163 176.446 176.600 0.015 0.000 1.068 53 E CA -0.665 55.743 56.400 0.014 0.000 0.837 53 E CB 1.455 31.162 29.700 0.012 0.000 1.357 53 E HN 0.413 nan 8.360 nan 0.000 0.455 54 G N 0.752 109.559 108.800 0.012 0.000 3.839 54 G HA2 0.175 4.135 3.960 -0.000 0.000 0.286 54 G HA3 0.175 4.135 3.960 -0.000 0.000 0.286 54 G C -0.209 174.698 174.900 0.011 0.000 1.005 54 G CA -0.391 44.716 45.100 0.012 0.000 0.824 54 G HN 0.178 nan 8.290 nan 0.000 0.489 55 R N 0.072 120.579 120.500 0.011 0.000 2.835 55 R HA 0.471 4.811 4.340 -0.000 0.000 0.290 55 R C -0.218 176.089 176.300 0.012 0.000 1.410 55 R CA -0.433 55.673 56.100 0.010 0.000 1.590 55 R CB 0.296 30.600 30.300 0.007 0.000 1.288 55 R HN -0.043 nan 8.270 nan 0.000 0.637 56 V N -0.602 119.321 119.914 0.016 0.000 3.177 56 V HA 0.267 4.387 4.120 -0.000 0.000 0.342 56 V C 0.004 176.108 176.094 0.017 0.000 1.379 56 V CA -0.058 62.254 62.300 0.020 0.000 1.191 56 V CB -0.843 30.996 31.823 0.028 0.000 1.167 56 V HN 0.645 nan 8.190 nan 0.000 0.471 57 E N 0.000 120.208 120.200 0.013 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 57 E CA 0.000 56.407 56.400 0.011 0.000 0.976 57 E CB 0.000 29.706 29.700 0.011 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440