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 2xux_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 0.000 175.987 176.300 -0.521 0.000 1.140 1 M CA 0.000 55.106 55.300 -0.323 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 K N 1.146 121.328 120.400 -0.363 0.000 3.098 2 K HA 0.372 4.692 4.320 0.000 0.000 0.297 2 K C 1.136 177.598 176.600 -0.229 0.000 1.088 2 K CA 0.261 56.406 56.287 -0.236 0.000 1.451 2 K CB -0.370 32.067 32.500 -0.105 0.000 1.804 2 K HN 0.281 nan 8.250 nan 0.000 0.594 3 E N -0.729 119.430 120.200 -0.068 0.000 5.314 3 E HA -0.312 4.038 4.350 0.000 0.000 0.171 3 E C 0.461 177.072 176.600 0.019 0.000 1.207 3 E CA 1.907 58.314 56.400 0.011 0.000 1.788 3 E CB -1.172 28.587 29.700 0.097 0.000 1.852 3 E HN 0.815 nan 8.360 nan 0.000 0.324 4 G N 0.930 109.733 108.800 0.005 0.000 2.215 4 G HA2 -0.162 3.798 3.960 0.000 0.000 0.198 4 G HA3 -0.162 3.798 3.960 0.000 0.000 0.198 4 G C 0.249 175.204 174.900 0.092 0.000 1.047 4 G CA 0.277 45.396 45.100 0.032 0.000 0.747 4 G HN 0.590 nan 8.290 nan 0.000 0.495 5 I N -2.451 118.251 120.570 0.220 0.000 2.841 5 I HA 0.389 4.559 4.170 0.000 0.000 0.324 5 I C -0.407 175.879 176.117 0.282 0.000 1.483 5 I CA -0.720 60.700 61.300 0.201 0.000 0.835 5 I CB -1.151 36.908 38.000 0.098 0.000 1.771 5 I HN 0.266 nan 8.210 nan 0.000 0.590 6 H N 1.077 120.147 119.070 0.000 0.000 2.754 6 H HA 0.515 5.071 4.556 0.000 0.000 0.352 6 H C -1.669 173.661 175.328 0.002 0.000 1.213 6 H CA -1.606 54.442 56.048 0.000 0.000 1.244 6 H CB 1.419 31.180 29.762 -0.002 0.000 1.843 6 H HN -0.055 nan 8.280 nan 0.000 0.587 7 P HA -0.171 nan 4.420 nan 0.000 0.225 7 P C 1.074 178.416 177.300 0.071 0.000 1.148 7 P CA 1.245 64.388 63.100 0.071 0.000 0.779 7 P CB 0.382 32.112 31.700 0.049 0.000 0.780 8 K N -2.534 117.919 120.400 0.088 0.000 6.290 8 K HA -0.192 4.128 4.320 0.000 0.000 0.468 8 K C 0.134 176.754 176.600 0.034 0.000 0.353 8 K CA 1.532 57.847 56.287 0.046 0.000 1.965 8 K CB -1.374 31.146 32.500 0.034 0.000 0.605 8 K HN 0.109 nan 8.250 nan 0.000 0.718 9 L N -0.960 120.288 121.223 0.042 0.000 0.600 9 L HA 0.066 4.406 4.340 0.000 0.000 0.356 9 L C -0.820 176.089 176.870 0.065 0.000 0.986 9 L CA 0.853 55.723 54.840 0.051 0.000 1.223 9 L CB -0.987 41.095 42.059 0.038 0.000 0.043 9 L HN 1.025 nan 8.230 nan 0.000 0.092 10 V N 1.627 121.604 119.914 0.104 0.000 2.934 10 V HA 0.561 4.681 4.120 0.000 0.000 0.256 10 V C -2.624 173.547 176.094 0.128 0.000 1.791 10 V CA -0.701 61.661 62.300 0.104 0.000 0.927 10 V CB 2.442 34.292 31.823 0.046 0.000 1.354 10 V HN 0.788 nan 8.190 nan 0.000 0.455 11 P HA 0.606 nan 4.420 nan 0.000 0.271 11 P C -0.625 176.593 177.300 -0.136 0.000 1.218 11 P CA 0.444 63.439 63.100 -0.175 0.000 0.780 11 P CB 1.590 33.151 31.700 -0.231 0.000 0.901 12 A N 2.548 125.261 122.820 -0.178 0.000 2.536 12 A HA 0.741 5.061 4.320 0.000 0.000 0.293 12 A C -0.926 176.592 177.584 -0.111 0.000 1.119 12 A CA -0.748 51.225 52.037 -0.108 0.000 0.654 12 A CB 1.640 20.604 19.000 -0.060 0.000 1.291 12 A HN 0.693 nan 8.150 nan 0.000 0.439 13 R N -0.383 120.067 120.500 -0.083 0.000 2.867 13 R HA 0.844 5.184 4.340 0.000 0.000 0.268 13 R C -1.852 174.413 176.300 -0.058 0.000 1.014 13 R CA -0.529 55.531 56.100 -0.068 0.000 0.946 13 R CB 0.999 31.263 30.300 -0.060 0.000 1.208 13 R HN 0.531 nan 8.270 nan 0.000 0.477 14 I N 0.858 121.405 120.570 -0.039 0.000 2.846 14 I HA 0.480 4.650 4.170 0.000 0.000 0.307 14 I C -0.307 175.804 176.117 -0.010 0.000 1.053 14 I CA -1.101 60.180 61.300 -0.031 0.000 1.050 14 I CB 1.931 39.920 38.000 -0.018 0.000 1.239 14 I HN 0.447 nan 8.210 nan 0.000 0.439 15 I N 3.129 123.702 120.570 0.005 0.000 2.476 15 I HA 0.241 4.411 4.170 0.000 0.000 0.281 15 I C -0.291 175.854 176.117 0.047 0.000 1.040 15 I CA -0.309 61.010 61.300 0.033 0.000 1.094 15 I CB 1.419 39.456 38.000 0.063 0.000 1.219 15 I HN 0.691 nan 8.210 nan 0.000 0.450 16 C N 4.354 123.679 119.300 0.043 0.000 2.411 16 C HA 0.627 5.087 4.460 0.000 0.000 0.358 16 C C 1.958 176.982 174.990 0.057 0.000 1.349 16 C CA 0.129 59.178 59.018 0.050 0.000 2.326 16 C CB 1.082 28.849 27.740 0.046 0.000 2.166 16 C HN 0.981 nan 8.230 nan 0.000 0.609 17 G N -0.361 108.480 108.800 0.068 0.000 2.712 17 G HA2 0.106 4.066 3.960 0.000 0.000 0.212 17 G HA3 0.106 4.066 3.960 0.000 0.000 0.212 17 G C 0.446 175.385 174.900 0.065 0.000 1.142 17 G CA 0.987 46.131 45.100 0.073 0.000 0.789 17 G HN 1.181 nan 8.290 nan 0.000 0.535 18 C N -1.602 117.738 119.300 0.066 0.000 3.498 18 C HA 0.777 5.237 4.460 0.000 0.000 0.218 18 C C 1.353 176.368 174.990 0.041 0.000 1.284 18 C CA -0.799 58.250 59.018 0.052 0.000 1.343 18 C CB -0.212 27.571 27.740 0.072 0.000 1.825 18 C HN 0.961 nan 8.230 nan 0.000 0.518 19 G N 2.423 111.242 108.800 0.032 0.000 4.026 19 G HA2 -0.369 3.591 3.960 0.000 0.000 0.309 19 G HA3 -0.369 3.591 3.960 0.000 0.000 0.309 19 G C 0.208 175.123 174.900 0.025 0.000 1.411 19 G CA 0.657 45.772 45.100 0.024 0.000 1.037 19 G HN 1.168 nan 8.290 nan 0.000 0.687 20 N N 0.186 118.902 118.700 0.026 0.000 1.982 20 N HA 0.031 4.771 4.740 0.000 0.000 0.354 20 N C -0.616 174.905 175.510 0.019 0.000 1.170 20 N CA 0.633 53.696 53.050 0.023 0.000 0.800 20 N CB -0.111 38.394 38.487 0.029 0.000 1.027 20 N HN 0.681 nan 8.380 nan 0.000 0.549 21 V N 5.763 125.684 119.914 0.012 0.000 2.380 21 V HA 0.265 4.385 4.120 0.000 0.000 0.272 21 V C 0.224 176.318 176.094 -0.000 0.000 1.011 21 V CA -0.684 61.620 62.300 0.006 0.000 0.826 21 V CB 0.933 32.758 31.823 0.003 0.000 1.040 21 V HN 0.428 nan 8.190 nan 0.000 0.441 22 I N 2.989 123.560 120.570 0.001 0.000 3.194 22 I HA 0.185 4.355 4.170 0.000 0.000 0.283 22 I C 0.673 176.781 176.117 -0.015 0.000 1.199 22 I CA 0.558 61.857 61.300 -0.000 0.000 1.328 22 I CB 0.403 38.409 38.000 0.009 0.000 1.404 22 I HN 0.708 nan 8.210 nan 0.000 0.618 23 E N 2.443 122.630 120.200 -0.021 0.000 2.244 23 E HA 0.546 4.896 4.350 0.000 0.000 0.260 23 E C -1.040 175.521 176.600 -0.064 0.000 0.884 23 E CA -0.425 55.941 56.400 -0.056 0.000 0.777 23 E CB 1.092 30.751 29.700 -0.068 0.000 1.197 23 E HN 0.792 nan 8.360 nan 0.000 0.416 24 T N 0.585 115.084 114.554 -0.091 0.000 2.618 24 T HA 0.422 4.772 4.350 0.000 0.000 0.255 24 T C -0.994 173.609 174.700 -0.162 0.000 0.988 24 T CA -0.523 61.566 62.100 -0.019 0.000 1.221 24 T CB 0.270 69.218 68.868 0.134 0.000 1.674 24 T HN 0.322 nan 8.240 nan 0.000 0.448 25 Y N 0.086 120.379 120.300 -0.011 0.000 2.634 25 Y HA 0.854 5.404 4.550 0.000 0.000 0.340 25 Y C 0.782 176.674 175.900 -0.013 0.000 1.058 25 Y CA -0.087 58.006 58.100 -0.012 0.000 1.081 25 Y CB 2.065 40.520 38.460 -0.009 0.000 1.295 25 Y HN 1.276 nan 8.280 nan 0.000 0.487 26 S N -0.994 114.807 115.700 0.169 0.000 3.930 26 S HA 0.349 4.819 4.470 0.000 0.000 0.271 26 S C -1.121 173.514 174.600 0.057 0.000 1.115 26 S CA -0.300 57.950 58.200 0.083 0.000 1.564 26 S CB 0.928 64.156 63.200 0.047 0.000 1.666 26 S HN 0.898 nan 8.310 nan 0.000 0.316 27 T N 0.681 115.251 114.554 0.027 0.000 2.916 27 T HA 0.659 5.009 4.350 0.000 0.000 0.298 27 T C -1.577 173.120 174.700 -0.006 0.000 1.031 27 T CA 0.575 62.685 62.100 0.017 0.000 0.993 27 T CB 0.967 69.846 68.868 0.018 0.000 1.045 27 T HN 1.532 nan 8.240 nan 0.000 0.454 28 K N 4.944 125.337 120.400 -0.012 0.000 5.898 28 K HA -0.066 4.254 4.320 0.000 0.000 0.595 28 K C -2.509 174.057 176.600 -0.058 0.000 1.356 28 K CA 0.446 56.714 56.287 -0.033 0.000 1.535 28 K CB -0.749 31.727 32.500 -0.041 0.000 1.834 28 K HN 0.476 nan 8.250 nan 0.000 0.372 29 P HA -0.171 nan 4.420 nan 0.000 0.221 29 P C -0.602 176.643 177.300 -0.092 0.000 1.141 29 P CA 1.273 64.335 63.100 -0.063 0.000 0.794 29 P CB 0.152 31.823 31.700 -0.048 0.000 0.764 30 E N -0.415 119.711 120.200 -0.123 0.000 2.109 30 E HA 0.403 4.753 4.350 0.000 0.000 0.278 30 E C -0.557 175.814 176.600 -0.381 0.000 0.954 30 E CA -0.201 56.086 56.400 -0.189 0.000 0.779 30 E CB 0.396 30.017 29.700 -0.131 0.000 1.093 30 E HN -0.040 nan 8.360 nan 0.000 0.401 31 I N 3.640 123.993 120.570 -0.361 0.000 2.447 31 I HA 0.220 4.390 4.170 0.000 0.000 0.287 31 I C -1.357 174.551 176.117 -0.348 0.000 1.023 31 I CA -0.852 60.178 61.300 -0.450 0.000 1.083 31 I CB 0.991 38.868 38.000 -0.205 0.000 1.245 31 I HN 0.372 nan 8.210 nan 0.000 0.434 32 Y N 6.177 126.480 120.300 0.005 0.000 2.841 32 Y HA 0.696 5.246 4.550 -0.000 0.000 0.329 32 Y C -0.281 175.624 175.900 0.007 0.000 1.062 32 Y CA -1.411 56.692 58.100 0.006 0.000 1.281 32 Y CB -0.159 38.303 38.460 0.004 0.000 1.147 32 Y HN 0.129 nan 8.280 nan 0.000 0.521 33 V N 3.060 123.049 119.914 0.126 0.000 2.617 33 V HA 0.196 4.316 4.120 0.000 0.000 0.298 33 V C 0.623 176.766 176.094 0.081 0.000 1.048 33 V CA -0.512 61.841 62.300 0.088 0.000 0.964 33 V CB 1.891 33.740 31.823 0.045 0.000 1.004 33 V HN 0.597 nan 8.190 nan 0.000 0.466 34 E N 2.391 122.630 120.200 0.066 0.000 2.015 34 E HA 0.003 4.353 4.350 0.000 0.000 0.191 34 E C 0.054 176.689 176.600 0.059 0.000 0.991 34 E CA 1.033 57.467 56.400 0.057 0.000 0.802 34 E CB -0.058 29.664 29.700 0.037 0.000 0.759 34 E HN 0.499 nan 8.360 nan 0.000 0.447 35 V N -0.248 119.695 119.914 0.047 0.000 3.049 35 V HA 0.411 4.531 4.120 0.000 0.000 0.309 35 V C 0.094 176.215 176.094 0.046 0.000 1.148 35 V CA -0.869 61.464 62.300 0.055 0.000 0.990 35 V CB 1.732 33.580 31.823 0.041 0.000 1.039 35 V HN 0.488 nan 8.190 nan 0.000 0.430 36 C N 0.053 119.384 119.300 0.052 0.000 3.798 36 C HA 0.794 5.254 4.460 0.000 0.000 0.303 36 C C 0.463 175.479 174.990 0.042 0.000 3.510 36 C CA -0.677 58.365 59.018 0.041 0.000 1.778 36 C CB 1.310 29.072 27.740 0.037 0.000 3.915 36 C HN 0.717 nan 8.230 nan 0.000 0.510 37 S N 0.929 116.649 115.700 0.032 0.000 2.422 37 S HA 0.591 5.061 4.470 0.000 0.000 0.298 37 S C 0.038 174.649 174.600 0.018 0.000 1.118 37 S CA 0.045 58.260 58.200 0.026 0.000 1.083 37 S CB 0.517 63.728 63.200 0.019 0.000 0.971 37 S HN 0.814 nan 8.310 nan 0.000 0.478 38 K N 1.864 122.269 120.400 0.008 0.000 1.827 38 K HA 0.043 4.363 4.320 0.000 0.000 0.124 38 K C -0.399 176.141 176.600 -0.099 0.000 2.052 38 K CA -0.108 56.167 56.287 -0.020 0.000 0.965 38 K CB -0.810 31.700 32.500 0.017 0.000 2.147 38 K HN 0.548 nan 8.250 nan 0.000 0.370 39 C N 3.285 122.542 119.300 -0.072 0.000 2.645 39 C HA 0.482 4.942 4.460 0.000 0.000 0.451 39 C C -0.962 173.630 174.990 -0.663 0.000 1.018 39 C CA 0.313 59.256 59.018 -0.124 0.000 1.180 39 C CB -1.866 25.958 27.740 0.140 0.000 1.563 39 C HN 0.443 nan 8.230 nan 0.000 0.551 40 H N 1.889 120.153 119.070 -1.344 0.000 5.750 40 H HA 0.099 4.655 4.556 0.000 0.000 0.829 40 H C -2.571 172.335 175.328 -0.703 0.000 1.986 40 H CA -0.597 54.639 56.048 -1.352 0.000 1.485 40 H CB 0.074 29.531 29.762 -0.508 0.000 4.284 40 H HN 0.417 nan 8.280 nan 0.000 0.612 41 P HA 0.557 nan 4.420 nan 0.000 0.312 41 P C -0.627 176.457 177.300 -0.359 0.000 1.308 41 P CA -0.308 62.531 63.100 -0.434 0.000 0.743 41 P CB 0.890 32.634 31.700 0.073 0.000 1.364 42 F N -4.488 115.515 119.950 0.088 0.000 3.250 42 F HA 0.332 4.859 4.527 0.000 0.000 0.326 42 F C -0.597 175.377 175.800 0.291 0.000 1.154 42 F CA -1.936 56.148 58.000 0.140 0.000 0.870 42 F CB -1.377 37.661 39.000 0.064 0.000 1.476 42 F HN 0.494 nan 8.300 nan 0.000 0.491 43 Y N -0.072 120.368 120.300 0.233 0.000 3.423 43 Y HA -0.111 4.439 4.550 0.000 0.000 0.370 43 Y C 0.643 176.561 175.900 0.030 0.000 1.137 43 Y CA -0.171 57.982 58.100 0.088 0.000 1.361 43 Y CB -2.214 36.270 38.460 0.040 0.000 1.053 43 Y HN 1.611 nan 8.280 nan 0.000 0.601 44 T N -0.475 113.965 114.554 -0.189 0.000 2.326 44 T HA 0.019 4.369 4.350 0.000 0.000 0.179 44 T C 0.807 175.379 174.700 -0.212 0.000 1.021 44 T CA 0.597 62.581 62.100 -0.192 0.000 1.223 44 T CB -0.865 67.913 68.868 -0.149 0.000 0.968 44 T HN 1.893 nan 8.240 nan 0.000 0.417 45 G N 3.222 111.958 108.800 -0.107 0.000 2.924 45 G HA2 0.414 4.375 3.960 0.000 0.000 0.273 45 G HA3 0.414 4.375 3.960 0.000 0.000 0.273 45 G C -0.118 174.729 174.900 -0.089 0.000 0.734 45 G CA -0.284 44.761 45.100 -0.090 0.000 2.065 45 G HN 1.082 nan 8.290 nan 0.000 0.580 46 Q N -0.319 119.407 119.800 -0.124 0.000 2.468 46 Q HA 0.327 4.667 4.340 0.000 0.000 0.263 46 Q C -0.879 175.037 176.000 -0.141 0.000 0.979 46 Q CA -0.548 55.191 55.803 -0.108 0.000 0.932 46 Q CB 1.499 30.183 28.738 -0.089 0.000 1.462 46 Q HN 0.354 nan 8.270 nan 0.000 0.403 47 Q N 1.639 121.372 119.800 -0.112 0.000 3.274 47 Q HA 0.679 5.019 4.340 0.000 0.000 0.303 47 Q C -1.220 174.713 176.000 -0.112 0.000 1.005 47 Q CA -0.628 55.087 55.803 -0.146 0.000 0.831 47 Q CB 2.051 30.722 28.738 -0.112 0.000 1.538 47 Q HN 0.712 nan 8.270 nan 0.000 0.481 48 R N 0.305 120.739 120.500 -0.110 0.000 3.358 48 R HA 0.322 4.662 4.340 0.000 0.000 0.309 48 R C -2.150 174.227 176.300 0.129 0.000 0.834 48 R CA -0.084 55.998 56.100 -0.030 0.000 0.993 48 R CB -0.215 30.046 30.300 -0.064 0.000 1.424 48 R HN 0.388 nan 8.270 nan 0.000 0.398 49 F N 1.334 121.277 119.950 -0.011 0.000 2.842 49 F HA 0.271 4.798 4.527 -0.000 0.000 0.319 49 F C 0.883 176.678 175.800 -0.009 0.000 1.159 49 F CA -0.428 57.566 58.000 -0.010 0.000 0.902 49 F CB 1.029 40.022 39.000 -0.012 0.000 1.311 49 F HN 0.075 nan 8.300 nan 0.000 0.453 50 V N 1.646 121.483 119.914 -0.128 0.000 2.293 50 V HA -0.127 3.993 4.120 0.000 0.000 0.216 50 V C 1.352 177.389 176.094 -0.096 0.000 0.956 50 V CA 2.715 64.884 62.300 -0.217 0.000 1.011 50 V CB -0.367 31.172 31.823 -0.474 0.000 0.661 50 V HN 1.043 nan 8.190 nan 0.000 0.489 51 D N -2.101 118.231 120.400 -0.114 0.000 2.183 51 D HA -0.211 4.429 4.640 0.000 0.000 0.166 51 D C 1.166 177.435 176.300 -0.052 0.000 0.927 51 D CA 1.574 55.544 54.000 -0.050 0.000 0.984 51 D CB -1.991 38.800 40.800 -0.015 0.000 1.093 51 D HN 0.709 nan 8.370 nan 0.000 0.521 52 T N -2.411 112.101 114.554 -0.070 0.000 2.985 52 T HA 0.063 4.413 4.350 0.000 0.000 0.266 52 T C 0.712 175.379 174.700 -0.054 0.000 1.076 52 T CA 0.889 62.956 62.100 -0.055 0.000 1.135 52 T CB 0.165 68.999 68.868 -0.057 0.000 0.890 52 T HN 0.141 nan 8.240 nan 0.000 0.480 53 E N 1.436 121.592 120.200 -0.073 0.000 2.249 53 E HA 0.555 4.905 4.350 0.000 0.000 0.280 53 E C 0.085 176.659 176.600 -0.043 0.000 1.016 53 E CA -0.465 55.898 56.400 -0.062 0.000 0.830 53 E CB 1.392 31.046 29.700 -0.078 0.000 1.081 53 E HN 0.438 nan 8.360 nan 0.000 0.395 54 G N 2.619 111.401 108.800 -0.031 0.000 5.001 54 G HA2 0.297 4.257 3.960 0.000 0.000 0.304 54 G HA3 0.297 4.257 3.960 0.000 0.000 0.304 54 G C -0.005 174.886 174.900 -0.016 0.000 1.400 54 G CA -0.531 44.557 45.100 -0.020 0.000 1.029 54 G HN 0.263 nan 8.290 nan 0.000 0.584 55 R N -0.060 120.429 120.500 -0.017 0.000 2.661 55 R HA 0.245 4.585 4.340 0.000 0.000 0.429 55 R C -0.261 176.035 176.300 -0.008 0.000 1.044 55 R CA -0.338 55.755 56.100 -0.011 0.000 1.065 55 R CB 0.841 31.133 30.300 -0.013 0.000 1.377 55 R HN 0.088 nan 8.270 nan 0.000 0.600 56 V N 1.445 121.355 119.914 -0.006 0.000 2.174 56 V HA 0.353 4.473 4.120 0.000 0.000 0.259 56 V C -0.163 175.936 176.094 0.008 0.000 1.261 56 V CA -0.037 62.264 62.300 0.002 0.000 1.137 56 V CB -0.269 31.556 31.823 0.004 0.000 1.290 56 V HN 0.423 nan 8.190 nan 0.000 0.486 57 E N 0.000 120.205 120.200 0.008 0.000 2.725 57 E HA 0.000 4.350 4.350 0.000 0.000 0.291 57 E CA 0.000 56.406 56.400 0.010 0.000 0.976 57 E CB 0.000 29.705 29.700 0.009 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440