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 2wrj_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVER 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 0.000 175.944 176.300 -0.593 0.000 1.140 1 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 K N 0.938 121.122 120.400 -0.361 0.000 3.551 2 K HA 0.409 4.729 4.320 0.000 0.000 0.224 2 K C 1.120 177.604 176.600 -0.194 0.000 1.133 2 K CA 0.151 56.299 56.287 -0.232 0.000 1.644 2 K CB -0.336 32.106 32.500 -0.096 0.000 2.278 2 K HN 0.249 nan 8.250 nan 0.000 0.616 3 E N -0.672 119.501 120.200 -0.043 0.000 4.985 3 E HA -0.295 4.055 4.350 0.000 0.000 0.192 3 E C 0.373 176.990 176.600 0.029 0.000 1.005 3 E CA 1.790 58.207 56.400 0.029 0.000 1.524 3 E CB -1.175 28.599 29.700 0.124 0.000 1.766 3 E HN 0.827 nan 8.360 nan 0.000 0.347 4 G N 1.073 109.873 108.800 0.000 0.000 2.255 4 G HA2 -0.172 3.788 3.960 0.000 0.000 0.239 4 G HA3 -0.172 3.788 3.960 0.000 0.000 0.239 4 G C 0.242 175.194 174.900 0.087 0.000 1.083 4 G CA 0.329 45.443 45.100 0.022 0.000 0.826 4 G HN 0.609 nan 8.290 nan 0.000 0.493 5 I N -2.854 117.848 120.570 0.220 0.000 2.727 5 I HA 0.374 4.544 4.170 0.000 0.000 0.324 5 I C -0.422 175.863 176.117 0.280 0.000 1.479 5 I CA -0.947 60.476 61.300 0.205 0.000 0.802 5 I CB -1.245 36.818 38.000 0.106 0.000 1.934 5 I HN 0.291 nan 8.210 nan 0.000 0.587 6 H N 1.149 120.220 119.070 0.000 0.000 2.824 6 H HA 0.532 5.088 4.556 0.000 0.000 0.345 6 H C -1.724 173.605 175.328 0.002 0.000 1.252 6 H CA -1.589 54.459 56.048 0.001 0.000 1.246 6 H CB 1.375 31.136 29.762 -0.001 0.000 1.908 6 H HN -0.051 nan 8.280 nan 0.000 0.601 7 P HA -0.160 nan 4.420 nan 0.000 0.228 7 P C 1.034 178.375 177.300 0.070 0.000 1.151 7 P CA 1.210 64.353 63.100 0.071 0.000 0.770 7 P CB 0.343 32.073 31.700 0.051 0.000 0.786 8 K N -2.437 118.018 120.400 0.093 0.000 4.528 8 K HA -0.204 4.116 4.320 0.000 0.000 0.441 8 K C 0.226 176.845 176.600 0.033 0.000 0.390 8 K CA 1.552 57.867 56.287 0.046 0.000 1.912 8 K CB -1.480 31.039 32.500 0.032 0.000 0.729 8 K HN 0.127 nan 8.250 nan 0.000 0.541 9 L N -1.019 120.229 121.223 0.043 0.000 0.591 9 L HA 0.028 4.368 4.340 0.000 0.000 0.356 9 L C -0.698 176.208 176.870 0.059 0.000 0.929 9 L CA 0.995 55.865 54.840 0.049 0.000 1.223 9 L CB -1.004 41.077 42.059 0.037 0.000 0.034 9 L HN 1.008 nan 8.230 nan 0.000 0.092 10 V N 1.697 121.668 119.914 0.096 0.000 2.934 10 V HA 0.509 4.629 4.120 0.000 0.000 0.256 10 V C -2.599 173.572 176.094 0.129 0.000 1.791 10 V CA -0.646 61.715 62.300 0.102 0.000 0.927 10 V CB 2.371 34.222 31.823 0.047 0.000 1.354 10 V HN 0.815 nan 8.190 nan 0.000 0.455 11 P HA 0.587 nan 4.420 nan 0.000 0.268 11 P C -0.668 176.549 177.300 -0.139 0.000 1.205 11 P CA 0.406 63.423 63.100 -0.138 0.000 0.771 11 P CB 1.537 33.126 31.700 -0.186 0.000 0.858 12 A N 3.057 125.754 122.820 -0.205 0.000 2.568 12 A HA 0.779 5.099 4.320 0.000 0.000 0.291 12 A C -0.772 176.730 177.584 -0.137 0.000 1.159 12 A CA -0.801 51.159 52.037 -0.129 0.000 0.679 12 A CB 1.679 20.634 19.000 -0.076 0.000 1.285 12 A HN 0.660 nan 8.150 nan 0.000 0.428 13 R N -0.478 119.963 120.500 -0.097 0.000 2.867 13 R HA 0.852 5.192 4.340 0.000 0.000 0.268 13 R C -1.738 174.523 176.300 -0.065 0.000 1.014 13 R CA -0.591 55.461 56.100 -0.079 0.000 0.946 13 R CB 1.045 31.305 30.300 -0.067 0.000 1.208 13 R HN 0.435 nan 8.270 nan 0.000 0.477 14 I N 0.827 121.369 120.570 -0.047 0.000 2.957 14 I HA 0.442 4.612 4.170 0.000 0.000 0.310 14 I C -0.458 175.649 176.117 -0.017 0.000 1.063 14 I CA -1.157 60.120 61.300 -0.037 0.000 1.033 14 I CB 1.926 39.911 38.000 -0.025 0.000 1.230 14 I HN 0.474 nan 8.210 nan 0.000 0.447 15 I N 3.016 123.584 120.570 -0.003 0.000 2.476 15 I HA 0.236 4.406 4.170 0.000 0.000 0.281 15 I C -0.197 175.939 176.117 0.032 0.000 1.040 15 I CA -0.404 60.908 61.300 0.021 0.000 1.094 15 I CB 1.101 39.128 38.000 0.045 0.000 1.219 15 I HN 0.626 nan 8.210 nan 0.000 0.450 16 C N 4.187 123.502 119.300 0.025 0.000 2.396 16 C HA 0.638 5.098 4.460 0.000 0.000 0.359 16 C C 1.937 176.945 174.990 0.029 0.000 1.307 16 C CA 0.098 59.133 59.018 0.027 0.000 2.392 16 C CB 1.061 28.814 27.740 0.022 0.000 2.245 16 C HN 0.980 nan 8.230 nan 0.000 0.615 17 G N -0.211 108.605 108.800 0.027 0.000 2.985 17 G HA2 0.131 4.091 3.960 0.000 0.000 0.209 17 G HA3 0.131 4.091 3.960 0.000 0.000 0.209 17 G C 0.484 175.395 174.900 0.018 0.000 1.165 17 G CA 0.905 46.018 45.100 0.022 0.000 0.776 17 G HN 1.276 nan 8.290 nan 0.000 0.541 18 C N -1.934 117.378 119.300 0.019 0.000 3.517 18 C HA 0.758 5.218 4.460 0.000 0.000 0.202 18 C C 1.411 176.411 174.990 0.016 0.000 1.370 18 C CA -0.613 58.415 59.018 0.017 0.000 1.308 18 C CB -0.241 27.511 27.740 0.020 0.000 1.840 18 C HN 1.008 nan 8.230 nan 0.000 0.525 19 G N 2.510 111.318 108.800 0.014 0.000 3.879 19 G HA2 -0.383 3.577 3.960 0.000 0.000 0.318 19 G HA3 -0.383 3.577 3.960 0.000 0.000 0.318 19 G C 0.234 175.140 174.900 0.011 0.000 1.344 19 G CA 0.719 45.826 45.100 0.011 0.000 1.024 19 G HN 1.262 nan 8.290 nan 0.000 0.681 20 N N 0.105 118.812 118.700 0.011 0.000 1.368 20 N HA 0.029 4.769 4.740 0.000 0.000 0.392 20 N C -0.612 174.903 175.510 0.007 0.000 1.170 20 N CA 0.701 53.757 53.050 0.009 0.000 0.768 20 N CB -0.028 38.467 38.487 0.014 0.000 0.970 20 N HN 0.679 nan 8.380 nan 0.000 0.550 21 V N 6.055 125.970 119.914 0.002 0.000 2.380 21 V HA 0.254 4.374 4.120 0.000 0.000 0.272 21 V C 0.063 176.151 176.094 -0.010 0.000 1.011 21 V CA -0.666 61.632 62.300 -0.004 0.000 0.826 21 V CB 0.877 32.696 31.823 -0.006 0.000 1.040 21 V HN 0.457 nan 8.190 nan 0.000 0.441 22 I N 2.852 123.417 120.570 -0.009 0.000 3.060 22 I HA 0.207 4.377 4.170 0.000 0.000 0.285 22 I C 0.645 176.745 176.117 -0.028 0.000 1.190 22 I CA 0.586 61.879 61.300 -0.011 0.000 1.363 22 I CB 0.319 38.318 38.000 -0.003 0.000 1.396 22 I HN 0.646 nan 8.210 nan 0.000 0.607 23 E N 2.709 122.887 120.200 -0.036 0.000 2.316 23 E HA 0.458 4.808 4.350 0.000 0.000 0.254 23 E C -0.889 175.657 176.600 -0.090 0.000 0.902 23 E CA -0.339 56.015 56.400 -0.076 0.000 0.801 23 E CB 0.974 30.624 29.700 -0.083 0.000 1.270 23 E HN 0.819 nan 8.360 nan 0.000 0.414 24 T N 0.539 115.023 114.554 -0.116 0.000 2.570 24 T HA 0.489 4.840 4.350 0.000 0.000 0.239 24 T C -0.874 173.685 174.700 -0.235 0.000 0.829 24 T CA -0.405 61.663 62.100 -0.054 0.000 1.264 24 T CB 0.478 69.411 68.868 0.109 0.000 1.546 24 T HN 0.264 nan 8.240 nan 0.000 0.465 25 Y N -0.099 120.194 120.300 -0.011 0.000 2.634 25 Y HA 0.824 5.374 4.550 0.000 0.000 0.340 25 Y C 0.834 176.726 175.900 -0.013 0.000 1.058 25 Y CA 0.066 58.159 58.100 -0.012 0.000 1.081 25 Y CB 2.047 40.502 38.460 -0.009 0.000 1.295 25 Y HN 1.286 nan 8.280 nan 0.000 0.487 26 S N -0.966 114.829 115.700 0.158 0.000 3.860 26 S HA 0.243 4.713 4.470 0.000 0.000 0.270 26 S C -1.145 173.487 174.600 0.053 0.000 1.162 26 S CA -0.270 57.977 58.200 0.079 0.000 1.725 26 S CB 0.594 63.819 63.200 0.041 0.000 1.541 26 S HN 0.954 nan 8.310 nan 0.000 0.281 27 T N 0.710 115.278 114.554 0.023 0.000 2.881 27 T HA 0.663 5.013 4.350 0.000 0.000 0.290 27 T C -1.467 173.225 174.700 -0.013 0.000 1.000 27 T CA 0.662 62.769 62.100 0.012 0.000 0.978 27 T CB 0.878 69.755 68.868 0.015 0.000 0.997 27 T HN 1.570 nan 8.240 nan 0.000 0.443 28 K N 5.020 125.409 120.400 -0.017 0.000 5.707 28 K HA -0.064 4.256 4.320 0.000 0.000 0.660 28 K C -2.563 174.000 176.600 -0.062 0.000 1.386 28 K CA 0.415 56.678 56.287 -0.040 0.000 1.556 28 K CB -0.752 31.715 32.500 -0.056 0.000 1.957 28 K HN 0.479 nan 8.250 nan 0.000 0.357 29 P HA -0.173 nan 4.420 nan 0.000 0.219 29 P C -0.589 176.661 177.300 -0.084 0.000 1.144 29 P CA 1.281 64.343 63.100 -0.063 0.000 0.806 29 P CB 0.163 31.833 31.700 -0.049 0.000 0.771 30 E N -0.498 119.639 120.200 -0.105 0.000 2.109 30 E HA 0.397 4.747 4.350 0.000 0.000 0.278 30 E C -0.646 175.774 176.600 -0.300 0.000 0.954 30 E CA -0.234 56.079 56.400 -0.145 0.000 0.779 30 E CB 0.468 30.111 29.700 -0.095 0.000 1.093 30 E HN -0.077 nan 8.360 nan 0.000 0.401 31 I N 3.982 124.382 120.570 -0.283 0.000 2.468 31 I HA 0.174 4.344 4.170 0.000 0.000 0.284 31 I C -1.372 174.588 176.117 -0.261 0.000 1.038 31 I CA -0.926 60.144 61.300 -0.384 0.000 1.083 31 I CB 0.801 38.684 38.000 -0.195 0.000 1.223 31 I HN 0.368 nan 8.210 nan 0.000 0.443 32 Y N 6.313 126.613 120.300 -0.000 0.000 2.751 32 Y HA 0.671 5.221 4.550 0.000 0.000 0.333 32 Y C -0.129 175.771 175.900 0.000 0.000 1.122 32 Y CA -1.527 56.572 58.100 -0.001 0.000 1.367 32 Y CB -0.388 38.072 38.460 -0.001 0.000 1.242 32 Y HN 0.149 nan 8.280 nan 0.000 0.505 33 V N 3.528 123.517 119.914 0.126 0.000 2.644 33 V HA 0.158 4.278 4.120 0.000 0.000 0.295 33 V C 0.750 176.888 176.094 0.075 0.000 1.053 33 V CA -0.439 61.915 62.300 0.090 0.000 0.987 33 V CB 1.739 33.588 31.823 0.043 0.000 1.006 33 V HN 0.602 nan 8.190 nan 0.000 0.472 34 E N 2.466 122.702 120.200 0.059 0.000 2.015 34 E HA -0.000 4.350 4.350 0.000 0.000 0.191 34 E C 0.076 176.693 176.600 0.029 0.000 0.991 34 E CA 1.084 57.507 56.400 0.037 0.000 0.802 34 E CB 0.011 29.726 29.700 0.025 0.000 0.759 34 E HN 0.488 nan 8.360 nan 0.000 0.447 35 V N -0.506 119.426 119.914 0.029 0.000 3.049 35 V HA 0.375 4.495 4.120 0.000 0.000 0.309 35 V C 0.051 176.166 176.094 0.034 0.000 1.148 35 V CA -0.787 61.530 62.300 0.029 0.000 0.990 35 V CB 1.848 33.686 31.823 0.025 0.000 1.039 35 V HN 0.498 nan 8.190 nan 0.000 0.430 36 C N 0.172 119.495 119.300 0.037 0.000 3.590 36 C HA 0.786 5.246 4.460 0.000 0.000 0.338 36 C C 0.438 175.457 174.990 0.049 0.000 3.308 36 C CA -0.697 58.343 59.018 0.037 0.000 1.716 36 C CB 1.282 29.039 27.740 0.028 0.000 3.622 36 C HN 0.703 nan 8.230 nan 0.000 0.515 37 S N 0.928 116.654 115.700 0.043 0.000 2.430 37 S HA 0.568 5.038 4.470 0.000 0.000 0.289 37 S C 0.070 174.694 174.600 0.040 0.000 1.143 37 S CA 0.052 58.281 58.200 0.049 0.000 1.067 37 S CB 0.650 63.871 63.200 0.035 0.000 0.964 37 S HN 0.830 nan 8.310 nan 0.000 0.485 38 K N 1.385 121.815 120.400 0.050 0.000 1.492 38 K HA 0.025 4.345 4.320 0.000 0.000 0.105 38 K C -0.563 176.053 176.600 0.026 0.000 2.196 38 K CA -0.052 56.252 56.287 0.029 0.000 0.954 38 K CB -0.707 31.809 32.500 0.027 0.000 2.370 38 K HN 0.575 nan 8.250 nan 0.000 0.332 39 C N 3.085 122.429 119.300 0.074 0.000 2.183 39 C HA 0.615 5.075 4.460 0.000 0.000 0.409 39 C C -1.196 173.666 174.990 -0.214 0.000 1.022 39 C CA 0.128 59.218 59.018 0.120 0.000 1.367 39 C CB -1.507 26.419 27.740 0.310 0.000 1.650 39 C HN 0.410 nan 8.230 nan 0.000 0.499 40 H N 2.179 120.831 119.070 -0.696 0.000 3.130 40 H HA 0.177 4.733 4.556 0.000 0.000 0.318 40 H C -2.587 172.405 175.328 -0.560 0.000 1.411 40 H CA -0.504 54.933 56.048 -1.018 0.000 1.677 40 H CB 0.842 30.330 29.762 -0.457 0.000 2.441 40 H HN 0.431 nan 8.280 nan 0.000 0.409 41 P HA 0.540 nan 4.420 nan 0.000 0.281 41 P C -0.860 176.127 177.300 -0.522 0.000 1.281 41 P CA -0.390 62.402 63.100 -0.514 0.000 0.811 41 P CB 0.828 32.483 31.700 -0.075 0.000 1.154 42 F N -3.437 116.563 119.950 0.084 0.000 3.052 42 F HA 0.379 4.906 4.527 0.000 0.000 0.323 42 F C -0.223 175.758 175.800 0.302 0.000 1.178 42 F CA -2.120 55.973 58.000 0.156 0.000 0.892 42 F CB -1.147 37.908 39.000 0.092 0.000 1.416 42 F HN 0.506 nan 8.300 nan 0.000 0.488 43 Y N -0.108 120.318 120.300 0.210 0.000 2.710 43 Y HA -0.145 4.405 4.550 0.000 0.000 0.345 43 Y C 0.853 176.774 175.900 0.035 0.000 1.217 43 Y CA -0.170 57.971 58.100 0.068 0.000 1.313 43 Y CB -2.276 36.178 38.460 -0.010 0.000 1.158 43 Y HN 1.523 nan 8.280 nan 0.000 0.706 44 T N 0.102 114.414 114.554 -0.403 0.000 2.274 44 T HA 0.175 4.525 4.350 0.000 0.000 0.178 44 T C 0.842 175.295 174.700 -0.412 0.000 1.049 44 T CA 0.457 62.312 62.100 -0.408 0.000 1.255 44 T CB -1.023 67.664 68.868 -0.303 0.000 0.980 44 T HN 1.504 nan 8.240 nan 0.000 0.434 45 G N 2.186 110.864 108.800 -0.203 0.000 2.447 45 G HA2 0.452 4.412 3.960 0.000 0.000 0.269 45 G HA3 0.452 4.412 3.960 0.000 0.000 0.269 45 G C -0.218 174.605 174.900 -0.127 0.000 1.455 45 G CA -0.170 44.843 45.100 -0.145 0.000 1.061 45 G HN 1.129 nan 8.290 nan 0.000 0.545 46 Q N -2.327 117.425 119.800 -0.081 0.000 2.518 46 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 46 Q C -0.964 175.013 176.000 -0.039 0.000 0.962 46 Q CA -0.494 55.274 55.803 -0.059 0.000 0.982 46 Q CB 1.493 30.193 28.738 -0.062 0.000 1.516 46 Q HN 0.517 nan 8.270 nan 0.000 0.426 47 Q N 1.609 121.395 119.800 -0.022 0.000 3.078 47 Q HA 0.650 4.990 4.340 0.000 0.000 0.348 47 Q C -1.326 174.682 176.000 0.013 0.000 0.861 47 Q CA -0.648 55.147 55.803 -0.013 0.000 0.822 47 Q CB 2.069 30.803 28.738 -0.006 0.000 1.395 47 Q HN 0.670 nan 8.270 nan 0.000 0.497 48 R N 0.516 121.042 120.500 0.042 0.000 3.233 48 R HA 0.356 4.696 4.340 0.000 0.000 0.301 48 R C -2.157 174.353 176.300 0.349 0.000 1.018 48 R CA -0.006 56.170 56.100 0.128 0.000 0.989 48 R CB -0.005 30.358 30.300 0.105 0.000 1.393 48 R HN 0.428 nan 8.270 nan 0.000 0.370 49 F N 1.551 121.498 119.950 -0.006 0.000 2.804 49 F HA 0.129 4.656 4.527 0.000 0.000 0.320 49 F C 0.790 176.588 175.800 -0.004 0.000 1.135 49 F CA -0.426 57.572 58.000 -0.005 0.000 0.947 49 F CB 0.911 39.908 39.000 -0.004 0.000 1.260 49 F HN 0.062 nan 8.300 nan 0.000 0.447 50 V N 1.853 121.679 119.914 -0.147 0.000 2.310 50 V HA -0.205 3.915 4.120 0.000 0.000 0.196 50 V C 1.457 177.543 176.094 -0.014 0.000 0.880 50 V CA 2.697 64.920 62.300 -0.129 0.000 1.020 50 V CB -0.372 31.311 31.823 -0.233 0.000 0.671 50 V HN 1.187 nan 8.190 nan 0.000 0.510 51 D N -2.310 118.086 120.400 -0.007 0.000 1.839 51 D HA -0.242 4.398 4.640 0.000 0.000 0.189 51 D C 1.239 177.539 176.300 0.000 0.000 1.186 51 D CA 2.111 56.121 54.000 0.018 0.000 1.191 51 D CB -2.025 38.795 40.800 0.035 0.000 1.310 51 D HN 0.771 nan 8.370 nan 0.000 0.607 52 T N -2.166 112.380 114.554 -0.014 0.000 2.821 52 T HA -0.006 4.344 4.350 0.000 0.000 0.267 52 T C 0.765 175.455 174.700 -0.017 0.000 1.046 52 T CA 1.177 63.268 62.100 -0.014 0.000 1.139 52 T CB -0.064 68.792 68.868 -0.020 0.000 0.871 52 T HN 0.241 nan 8.240 nan 0.000 0.454 53 E N 1.692 121.876 120.200 -0.026 0.000 2.289 53 E HA 0.494 4.844 4.350 0.000 0.000 0.278 53 E C 0.233 176.824 176.600 -0.015 0.000 1.032 53 E CA -0.240 56.146 56.400 -0.024 0.000 0.854 53 E CB 1.252 30.930 29.700 -0.036 0.000 1.046 53 E HN 0.495 nan 8.360 nan 0.000 0.409 54 G N 2.783 111.576 108.800 -0.012 0.000 4.975 54 G HA2 0.262 4.222 3.960 0.000 0.000 0.312 54 G HA3 0.262 4.222 3.960 0.000 0.000 0.312 54 G C 0.066 174.962 174.900 -0.007 0.000 1.425 54 G CA -0.525 44.571 45.100 -0.007 0.000 1.076 54 G HN 0.238 nan 8.290 nan 0.000 0.586 55 R N 0.013 120.507 120.500 -0.010 0.000 2.734 55 R HA 0.280 4.620 4.340 0.000 0.000 0.395 55 R C -0.057 176.238 176.300 -0.008 0.000 1.096 55 R CA -0.310 55.785 56.100 -0.009 0.000 1.071 55 R CB 0.870 31.163 30.300 -0.011 0.000 1.348 55 R HN 0.082 nan 8.270 nan 0.000 0.600 56 V N 1.083 120.994 119.914 -0.005 0.000 2.584 56 V HA 0.267 4.387 4.120 0.000 0.000 0.319 56 V C 0.327 176.422 176.094 0.002 0.000 1.363 56 V CA 0.213 62.513 62.300 -0.002 0.000 1.518 56 V CB -0.056 31.767 31.823 0.001 0.000 1.514 56 V HN 0.503 nan 8.190 nan 0.000 0.553 57 E N 0.725 120.925 120.200 0.000 0.000 1.688 57 E HA 0.246 4.596 4.350 0.000 0.000 0.247 57 E C 0.508 177.108 176.600 0.000 0.000 1.060 57 E CA 1.062 57.463 56.400 0.001 0.000 1.628 57 E CB 0.045 29.746 29.700 0.002 0.000 3.984 57 E HN 0.529 nan 8.360 nan 0.000 0.903 58 R N 0.000 120.500 120.500 -0.001 0.000 2.786 58 R HA 0.000 4.340 4.340 0.000 0.000 0.208 58 R CA 0.000 nan 56.100 nan 0.000 0.921 58 R CB 0.000 nan 30.300 nan 0.000 0.687 58 R HN 0.000 nan 8.270 nan 0.000 0.535