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 1ug4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF YKTcAAGKNL cYKMFMVAAP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.895 176.870 0.041 0.000 1.165 1 L CA 0.000 54.858 54.840 0.029 0.000 0.813 1 L CB 0.000 42.078 42.059 0.033 0.000 0.961 2 K N 3.416 123.842 120.400 0.042 0.000 2.397 2 K HA 0.824 5.144 4.320 -0.000 0.000 0.253 2 K C -1.542 175.100 176.600 0.070 0.000 0.932 2 K CA -0.621 55.705 56.287 0.066 0.000 0.795 2 K CB 1.916 34.441 32.500 0.041 0.000 1.159 2 K HN 0.619 nan 8.250 nan 0.000 0.424 3 c N 1.341 119.997 118.600 0.094 0.000 2.667 3 c HA 0.442 5.012 4.570 -0.000 0.000 0.323 3 c C -0.052 174.098 174.090 0.101 0.000 1.214 3 c CA -1.229 55.146 56.329 0.077 0.000 1.721 3 c CB 1.223 43.769 42.510 0.060 0.000 2.275 3 c HN 0.780 nan 8.230 nan 0.000 0.491 4 N N 1.880 120.623 118.700 0.071 0.000 2.503 4 N HA 0.458 5.198 4.740 -0.000 0.000 0.267 4 N C -0.488 175.045 175.510 0.039 0.000 1.214 4 N CA 0.024 53.130 53.050 0.093 0.000 0.959 4 N CB 0.846 39.369 38.487 0.060 0.000 1.142 4 N HN 0.822 nan 8.380 nan 0.000 0.455 5 Q N -0.672 119.172 119.800 0.073 0.000 2.565 5 Q HA 0.405 4.745 4.340 -0.000 0.000 0.294 5 Q C -0.020 176.043 176.000 0.105 0.000 1.005 5 Q CA -0.810 55.008 55.803 0.026 0.000 0.771 5 Q CB 0.960 29.697 28.738 -0.003 0.000 1.486 5 Q HN 0.307 nan 8.270 nan 0.000 0.422 6 L N 0.078 121.340 121.223 0.066 0.000 2.156 6 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 6 L C 0.786 177.790 176.870 0.223 0.000 1.095 6 L CA 0.688 55.605 54.840 0.128 0.000 0.770 6 L CB -0.185 41.901 42.059 0.047 0.000 0.914 6 L HN 0.528 nan 8.230 nan 0.000 0.439 7 I N -0.281 120.327 120.570 0.064 0.000 2.499 7 I HA 0.231 4.401 4.170 -0.000 0.000 0.296 7 I C -2.148 173.696 176.117 -0.455 0.000 0.992 7 I CA -2.247 58.997 61.300 -0.092 0.000 1.297 7 I CB 0.780 38.714 38.000 -0.109 0.000 1.410 7 I HN -0.311 nan 8.210 nan 0.000 0.507 8 P HA 0.041 nan 4.420 nan 0.000 0.269 8 P C -1.994 174.895 177.300 -0.685 0.000 1.209 8 P CA -0.817 61.498 63.100 -1.308 0.000 0.776 8 P CB -0.042 31.131 31.700 -0.878 0.000 0.876 9 P HA 0.044 nan 4.420 nan 0.000 0.258 9 P C -0.387 176.603 177.300 -0.518 0.000 1.319 9 P CA 0.138 62.826 63.100 -0.687 0.000 0.785 9 P CB -0.405 30.909 31.700 -0.643 0.000 1.252 10 F N -3.522 116.315 119.950 -0.188 0.000 2.840 10 F HA -0.224 4.303 4.527 -0.000 0.000 0.310 10 F C 0.295 176.118 175.800 0.039 0.000 0.688 10 F CA 0.771 58.740 58.000 -0.050 0.000 1.286 10 F CB -3.055 35.964 39.000 0.032 0.000 1.612 10 F HN 0.216 nan 8.300 nan 0.000 0.335 11 Y N -1.163 119.188 120.300 0.085 0.000 2.624 11 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 11 Y C -0.827 175.082 175.900 0.015 0.000 1.155 11 Y CA -2.186 55.946 58.100 0.053 0.000 1.046 11 Y CB 1.608 40.103 38.460 0.058 0.000 1.316 11 Y HN 0.090 nan 8.280 nan 0.000 0.457 12 K N -0.661 119.876 120.400 0.228 0.000 2.557 12 K HA 0.572 4.892 4.320 -0.000 0.000 0.261 12 K C -1.871 174.822 176.600 0.154 0.000 0.932 12 K CA -0.749 55.614 56.287 0.126 0.000 0.829 12 K CB 1.636 34.142 32.500 0.009 0.000 1.358 12 K HN 0.642 nan 8.250 nan 0.000 0.430 13 T N 2.578 117.212 114.554 0.134 0.000 2.779 13 T HA 0.201 4.551 4.350 -0.000 0.000 0.296 13 T C -0.017 174.720 174.700 0.063 0.000 0.938 13 T CA -0.392 61.764 62.100 0.095 0.000 1.119 13 T CB -0.173 68.744 68.868 0.083 0.000 0.891 13 T HN 0.628 nan 8.240 nan 0.000 0.526 14 c N 3.686 122.320 118.600 0.057 0.000 2.644 14 c HA 0.575 5.145 4.570 -0.000 0.000 0.417 14 c C 1.487 175.597 174.090 0.033 0.000 1.304 14 c CA -1.016 55.341 56.329 0.046 0.000 2.035 14 c CB -0.948 41.591 42.510 0.048 0.000 2.673 14 c HN 1.022 nan 8.230 nan 0.000 0.602 15 A N 2.797 125.634 122.820 0.027 0.000 2.346 15 A HA 0.596 4.916 4.320 -0.000 0.000 0.252 15 A C 0.590 178.183 177.584 0.015 0.000 1.089 15 A CA 0.033 52.081 52.037 0.018 0.000 0.797 15 A CB 0.022 19.030 19.000 0.013 0.000 1.047 15 A HN 1.411 nan 8.150 nan 0.000 0.494 16 A N -0.621 122.205 122.820 0.011 0.000 2.511 16 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 16 A C 1.508 179.094 177.584 0.004 0.000 1.069 16 A CA 0.910 52.951 52.037 0.007 0.000 0.763 16 A CB -0.654 18.349 19.000 0.005 0.000 1.001 16 A HN 2.695 nan 8.150 nan 0.000 0.498 17 G N 1.582 110.383 108.800 0.002 0.000 2.339 17 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.209 17 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.209 17 G C 0.195 175.093 174.900 -0.004 0.000 1.015 17 G CA 0.129 45.227 45.100 -0.003 0.000 0.635 17 G HN 0.713 nan 8.290 nan 0.000 0.499 18 K N 2.090 122.493 120.400 0.004 0.000 2.257 18 K HA 0.411 4.731 4.320 -0.000 0.000 0.270 18 K C 0.070 176.682 176.600 0.019 0.000 1.098 18 K CA -0.200 56.093 56.287 0.010 0.000 0.943 18 K CB 0.615 33.129 32.500 0.023 0.000 1.316 18 K HN 0.616 nan 8.250 nan 0.000 0.447 19 N N 2.015 120.723 118.700 0.014 0.000 2.328 19 N HA 0.177 4.917 4.740 -0.000 0.000 0.247 19 N C -0.327 175.198 175.510 0.026 0.000 1.165 19 N CA -0.259 52.802 53.050 0.019 0.000 0.873 19 N CB 0.399 38.892 38.487 0.011 0.000 1.125 19 N HN 0.252 nan 8.380 nan 0.000 0.513 20 L N -0.485 120.761 121.223 0.039 0.000 2.434 20 L HA 0.569 4.909 4.340 -0.000 0.000 0.260 20 L C -0.937 175.995 176.870 0.104 0.000 0.983 20 L CA -1.029 53.845 54.840 0.057 0.000 0.820 20 L CB 2.373 44.455 42.059 0.039 0.000 1.361 20 L HN 0.064 nan 8.230 nan 0.000 0.410 21 c N 1.247 119.916 118.600 0.116 0.000 2.397 21 c HA 0.804 5.374 4.570 -0.000 0.000 0.343 21 c C -0.598 173.619 174.090 0.211 0.000 1.188 21 c CA -0.616 55.798 56.329 0.141 0.000 1.992 21 c CB 1.048 43.601 42.510 0.072 0.000 2.358 21 c HN 0.676 nan 8.230 nan 0.000 0.518 22 Y N -0.375 119.934 120.300 0.015 0.000 2.655 22 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 22 Y C -1.261 174.630 175.900 -0.015 0.000 1.154 22 Y CA -1.576 56.536 58.100 0.019 0.000 1.055 22 Y CB 0.890 39.375 38.460 0.041 0.000 1.295 22 Y HN 0.599 nan 8.280 nan 0.000 0.465 23 K N 2.801 123.125 120.400 -0.128 0.000 2.468 23 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 23 K C -1.601 174.806 176.600 -0.321 0.000 0.932 23 K CA -0.953 55.097 56.287 -0.395 0.000 0.794 23 K CB 2.858 35.118 32.500 -0.400 0.000 1.241 23 K HN 0.864 nan 8.250 nan 0.000 0.428 24 M N 3.637 122.974 119.600 -0.439 0.000 2.311 24 M HA 0.492 4.972 4.480 -0.000 0.000 0.325 24 M C -1.739 174.218 176.300 -0.571 0.000 1.061 24 M CA -0.657 54.416 55.300 -0.378 0.000 0.957 24 M CB 0.800 33.349 32.600 -0.085 0.000 1.646 24 M HN 0.542 nan 8.290 nan 0.000 0.434 25 F N 3.638 123.489 119.950 -0.164 0.000 2.538 25 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 25 F C -0.346 175.374 175.800 -0.133 0.000 1.066 25 F CA -0.771 57.161 58.000 -0.113 0.000 0.946 25 F CB 1.927 40.879 39.000 -0.079 0.000 1.199 25 F HN 0.482 nan 8.300 nan 0.000 0.473 26 M N 2.079 121.762 119.600 0.137 0.000 2.311 26 M HA 0.494 4.974 4.480 -0.000 0.000 0.325 26 M C -0.885 175.441 176.300 0.043 0.000 1.061 26 M CA -0.682 54.645 55.300 0.046 0.000 0.957 26 M CB 1.550 34.168 32.600 0.029 0.000 1.646 26 M HN 0.284 nan 8.290 nan 0.000 0.434 27 V N 4.393 124.318 119.914 0.017 0.000 2.928 27 V HA 0.219 4.339 4.120 -0.000 0.000 0.307 27 V C 1.117 177.210 176.094 -0.002 0.000 1.105 27 V CA 1.054 63.355 62.300 0.001 0.000 1.223 27 V CB 0.300 32.122 31.823 -0.001 0.000 0.930 27 V HN 1.190 nan 8.190 nan 0.000 0.499 28 A N 2.614 125.425 122.820 -0.015 0.000 2.905 28 A HA 0.106 4.426 4.320 -0.000 0.000 0.260 28 A C 0.848 178.425 177.584 -0.012 0.000 1.398 28 A CA 1.212 53.240 52.037 -0.015 0.000 0.840 28 A CB -1.782 17.214 19.000 -0.007 0.000 1.059 28 A HN 2.595 nan 8.150 nan 0.000 0.647 29 A N -2.061 120.750 122.820 -0.015 0.000 2.904 29 A HA 0.573 4.893 4.320 -0.000 0.000 0.213 29 A C -1.000 176.580 177.584 -0.006 0.000 1.506 29 A CA 0.628 52.663 52.037 -0.004 0.000 1.486 29 A CB 0.024 19.037 19.000 0.021 0.000 1.093 29 A HN 0.445 nan 8.150 nan 0.000 0.805 30 P HA -0.205 nan 4.420 nan 0.000 0.217 30 P C 1.440 178.551 177.300 -0.315 0.000 1.151 30 P CA 1.520 64.435 63.100 -0.310 0.000 0.828 30 P CB -0.058 31.414 31.700 -0.379 0.000 0.788 31 K N -0.048 120.258 120.400 -0.157 0.000 2.173 31 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 31 K C 0.606 177.222 176.600 0.027 0.000 1.046 31 K CA 1.061 57.299 56.287 -0.081 0.000 0.929 31 K CB -0.963 31.508 32.500 -0.048 0.000 0.720 31 K HN 0.004 nan 8.250 nan 0.000 0.453 32 V N 4.034 123.994 119.914 0.076 0.000 2.394 32 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 32 V C -2.184 174.061 176.094 0.252 0.000 1.031 32 V CA -2.176 60.202 62.300 0.129 0.000 0.881 32 V CB 1.297 33.162 31.823 0.070 0.000 0.982 32 V HN 0.232 nan 8.190 nan 0.000 0.451 33 P HA 0.292 nan 4.420 nan 0.000 0.282 33 P C 0.192 177.481 177.300 -0.018 0.000 1.249 33 P CA -0.142 62.986 63.100 0.047 0.000 0.806 33 P CB 2.405 34.072 31.700 -0.055 0.000 0.984 34 V N 1.044 120.905 119.914 -0.088 0.000 3.212 34 V HA 0.168 4.288 4.120 -0.000 0.000 0.244 34 V C 0.824 176.880 176.094 -0.064 0.000 1.151 34 V CA 1.247 63.518 62.300 -0.048 0.000 1.119 34 V CB -0.565 31.241 31.823 -0.029 0.000 0.838 34 V HN 0.571 nan 8.190 nan 0.000 0.470 35 K N 0.522 120.843 120.400 -0.131 0.000 2.542 35 K HA 0.642 4.962 4.320 -0.000 0.000 0.259 35 K C -1.240 175.150 176.600 -0.350 0.000 0.932 35 K CA -0.422 55.784 56.287 -0.136 0.000 0.820 35 K CB 1.911 34.420 32.500 0.016 0.000 1.345 35 K HN 0.120 nan 8.250 nan 0.000 0.432 36 R N 1.693 121.963 120.500 -0.382 0.000 2.604 36 R HA 0.803 5.143 4.340 -0.000 0.000 0.281 36 R C -0.790 175.244 176.300 -0.442 0.000 1.020 36 R CA -0.775 55.008 56.100 -0.528 0.000 0.899 36 R CB 2.246 32.383 30.300 -0.272 0.000 1.205 36 R HN 0.863 nan 8.270 nan 0.000 0.450 37 G N 0.674 109.159 108.800 -0.525 0.000 2.360 37 G HA2 0.201 4.161 3.960 -0.000 0.000 0.276 37 G HA3 0.201 4.161 3.960 -0.000 0.000 0.276 37 G C -1.283 173.685 174.900 0.114 0.000 1.256 37 G CA -0.703 44.326 45.100 -0.118 0.000 0.890 37 G HN 0.613 nan 8.290 nan 0.000 0.486 38 c N -0.233 118.490 118.600 0.205 0.000 2.398 38 c HA 0.909 5.479 4.570 -0.000 0.000 0.364 38 c C 0.409 174.636 174.090 0.228 0.000 1.219 38 c CA -0.024 56.426 56.329 0.202 0.000 2.312 38 c CB 0.213 42.788 42.510 0.108 0.000 2.428 38 c HN 0.761 nan 8.230 nan 0.000 0.564 39 I N 0.892 121.529 120.570 0.112 0.000 2.947 39 I HA 0.240 4.410 4.170 -0.000 0.000 0.301 39 I C 0.130 176.219 176.117 -0.046 0.000 1.453 39 I CA -0.298 60.978 61.300 -0.040 0.000 0.984 39 I CB 1.939 39.770 38.000 -0.282 0.000 1.333 39 I HN 0.842 nan 8.210 nan 0.000 0.475 40 D N 3.552 123.904 120.400 -0.080 0.000 2.162 40 D HA -0.017 4.622 4.640 -0.000 0.000 0.205 40 D C 0.338 176.594 176.300 -0.073 0.000 0.964 40 D CA 1.134 55.098 54.000 -0.060 0.000 0.847 40 D CB 0.204 40.969 40.800 -0.058 0.000 0.988 40 D HN 0.253 nan 8.370 nan 0.000 0.480 41 V N -2.169 117.675 119.914 -0.117 0.000 2.876 41 V HA 0.423 4.543 4.120 -0.000 0.000 0.312 41 V C -0.365 175.621 176.094 -0.180 0.000 1.085 41 V CA -1.567 60.662 62.300 -0.119 0.000 0.945 41 V CB 1.517 33.273 31.823 -0.112 0.000 1.017 41 V HN 0.231 nan 8.190 nan 0.000 0.428 42 c N 5.798 124.314 118.600 -0.141 0.000 2.540 42 c HA 0.545 5.115 4.570 -0.000 0.000 0.377 42 c C -1.695 172.240 174.090 -0.258 0.000 1.274 42 c CA -0.862 55.366 56.329 -0.168 0.000 1.718 42 c CB -0.587 41.889 42.510 -0.055 0.000 2.391 42 c HN 0.911 nan 8.230 nan 0.000 0.565 43 P HA 0.084 nan 4.420 nan 0.000 0.266 43 P C -0.512 176.558 177.300 -0.384 0.000 1.195 43 P CA 0.278 62.980 63.100 -0.664 0.000 0.768 43 P CB 0.414 31.228 31.700 -1.476 0.000 0.838 44 K N 1.883 122.187 120.400 -0.159 0.000 2.368 44 K HA 0.211 4.531 4.320 -0.000 0.000 0.282 44 K C 0.342 177.061 176.600 0.199 0.000 1.035 44 K CA 0.170 56.471 56.287 0.023 0.000 0.973 44 K CB 0.372 32.881 32.500 0.014 0.000 0.957 44 K HN 0.417 nan 8.250 nan 0.000 0.474 45 S N 0.949 116.790 115.700 0.236 0.000 2.603 45 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 45 S C 0.561 175.246 174.600 0.141 0.000 1.317 45 S CA -0.590 57.758 58.200 0.247 0.000 1.012 45 S CB 0.933 64.239 63.200 0.177 0.000 0.926 45 S HN 0.734 nan 8.310 nan 0.000 0.539 46 S N 0.583 116.346 115.700 0.106 0.000 2.911 46 S HA 0.508 4.978 4.470 -0.000 0.000 0.319 46 S C 0.610 175.236 174.600 0.044 0.000 1.154 46 S CA -0.940 57.301 58.200 0.069 0.000 0.857 46 S CB 0.058 63.300 63.200 0.068 0.000 1.279 46 S HN 0.434 nan 8.310 nan 0.000 0.593 47 L N 0.099 121.341 121.223 0.033 0.000 2.376 47 L HA 0.173 4.513 4.340 -0.000 0.000 0.219 47 L C 1.521 178.400 176.870 0.016 0.000 1.133 47 L CA 0.834 55.687 54.840 0.022 0.000 0.816 47 L CB -0.504 41.566 42.059 0.018 0.000 0.933 47 L HN 0.582 nan 8.230 nan 0.000 0.449 48 L N -1.978 119.255 121.223 0.017 0.000 2.609 48 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 48 L C 0.065 176.931 176.870 -0.007 0.000 1.064 48 L CA -0.066 54.779 54.840 0.008 0.000 0.873 48 L CB 0.808 42.874 42.059 0.013 0.000 1.139 48 L HN -0.150 nan 8.230 nan 0.000 0.490 49 V N 0.726 120.628 119.914 -0.019 0.000 2.588 49 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 49 V C -0.576 175.431 176.094 -0.144 0.000 1.042 49 V CA -0.830 61.403 62.300 -0.111 0.000 0.877 49 V CB 1.993 33.729 31.823 -0.144 0.000 0.996 49 V HN -0.017 nan 8.190 nan 0.000 0.425 50 K N 3.374 123.663 120.400 -0.185 0.000 2.259 50 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 50 K C -1.561 174.915 176.600 -0.206 0.000 0.936 50 K CA -0.545 55.704 56.287 -0.063 0.000 0.810 50 K CB 2.362 34.929 32.500 0.110 0.000 1.143 50 K HN 0.591 nan 8.250 nan 0.000 0.427 51 Y N -0.213 120.166 120.300 0.132 0.000 2.409 51 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 51 Y C -0.129 175.846 175.900 0.125 0.000 0.973 51 Y CA -0.997 57.171 58.100 0.114 0.000 1.064 51 Y CB 2.128 40.634 38.460 0.077 0.000 1.207 51 Y HN 0.086 nan 8.280 nan 0.000 0.452 52 V N 2.802 122.881 119.914 0.276 0.000 2.531 52 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 52 V C -0.780 175.426 176.094 0.187 0.000 1.034 52 V CA -0.818 61.606 62.300 0.208 0.000 0.865 52 V CB 1.448 33.399 31.823 0.213 0.000 0.995 52 V HN 0.918 nan 8.190 nan 0.000 0.424 53 c N 3.901 122.591 118.600 0.150 0.000 2.707 53 c HA 0.919 5.489 4.570 -0.000 0.000 0.313 53 c C 0.193 174.338 174.090 0.092 0.000 1.209 53 c CA -0.903 55.507 56.329 0.134 0.000 1.635 53 c CB 0.899 43.476 42.510 0.111 0.000 2.206 53 c HN 1.138 nan 8.230 nan 0.000 0.485 54 c N 0.721 119.370 118.600 0.082 0.000 3.236 54 c HA 0.721 5.291 4.570 -0.000 0.000 0.312 54 c C -0.101 174.021 174.090 0.052 0.000 1.374 54 c CA -0.683 55.682 56.329 0.059 0.000 1.455 54 c CB 1.185 43.727 42.510 0.053 0.000 1.834 54 c HN 1.002 nan 8.230 nan 0.000 0.460 55 N N -0.371 118.353 118.700 0.040 0.000 2.433 55 N HA 0.269 5.009 4.740 -0.000 0.000 0.270 55 N C -0.297 175.229 175.510 0.028 0.000 1.354 55 N CA -0.106 52.964 53.050 0.034 0.000 0.889 55 N CB 0.753 39.256 38.487 0.027 0.000 1.285 55 N HN 0.934 nan 8.380 nan 0.000 0.503 56 T N -2.682 111.889 114.554 0.027 0.000 2.916 56 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 56 T C -0.740 173.973 174.700 0.021 0.000 1.055 56 T CA -0.724 61.389 62.100 0.021 0.000 1.009 56 T CB 1.876 70.754 68.868 0.016 0.000 1.118 56 T HN -0.128 nan 8.240 nan 0.000 0.497 57 D N 1.839 122.248 120.400 0.015 0.000 2.533 57 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 57 D C 0.920 177.228 176.300 0.013 0.000 1.137 57 D CA 0.607 54.614 54.000 0.012 0.000 0.867 57 D CB 0.156 40.954 40.800 -0.004 0.000 1.170 57 D HN 0.620 nan 8.370 nan 0.000 0.474 58 R N 1.030 121.544 120.500 0.024 0.000 3.627 58 R HA -0.228 4.112 4.340 -0.000 0.000 0.281 58 R C 1.171 177.484 176.300 0.023 0.000 1.140 58 R CA 0.796 56.913 56.100 0.028 0.000 0.761 58 R CB -2.638 27.673 30.300 0.018 0.000 1.181 58 R HN 0.693 nan 8.270 nan 0.000 0.472 59 c N -0.775 117.840 118.600 0.024 0.000 2.539 59 c HA 0.077 4.647 4.570 -0.000 0.000 0.268 59 c C 1.356 175.461 174.090 0.026 0.000 1.395 59 c CA -0.126 56.218 56.329 0.025 0.000 1.757 59 c CB -0.810 41.718 42.510 0.029 0.000 1.851 59 c HN 0.555 nan 8.230 nan 0.000 0.545 60 N N 0.000 118.711 118.700 0.018 0.000 1.763 60 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 60 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 60 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667