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 3a5z_1_F DATA FIRST_RESID 3 DATA SEQUENCE TYYSNDFRAG LKIMLDGEPY AVEASEFVKP GKGQAFARVK LRRLLTGTRV DATA SEQUENCE EKTFKSTDS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.573 174.700 -0.212 0.000 1.109 3 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 3 T CB 0.000 68.772 68.868 -0.160 0.000 0.612 4 Y N -0.689 119.444 120.300 -0.279 0.000 2.576 4 Y HA 0.761 5.311 4.550 0.000 0.000 0.346 4 Y C -0.919 174.738 175.900 -0.405 0.000 1.018 4 Y CA -1.258 56.696 58.100 -0.244 0.000 1.050 4 Y CB 1.663 40.162 38.460 0.066 0.000 1.280 4 Y HN 0.774 nan 8.280 nan 0.000 0.474 5 Y N -0.820 119.530 120.300 0.083 0.000 2.487 5 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 5 Y C 1.309 176.919 175.900 -0.483 0.000 1.076 5 Y CA -0.923 57.080 58.100 -0.162 0.000 1.115 5 Y CB 1.781 40.168 38.460 -0.122 0.000 1.235 5 Y HN 0.595 nan 8.280 nan 0.000 0.468 6 S N 1.034 116.356 115.700 -0.630 0.000 2.512 6 S HA -0.190 4.280 4.470 0.000 0.000 0.253 6 S C 1.250 175.625 174.600 -0.375 0.000 0.984 6 S CA 1.387 59.023 58.200 -0.941 0.000 0.962 6 S CB -0.526 62.398 63.200 -0.460 0.000 0.747 6 S HN 0.774 nan 8.310 nan 0.000 0.525 7 N N -0.030 118.580 118.700 -0.150 0.000 2.235 7 N HA 0.040 4.780 4.740 0.000 0.000 0.209 7 N C -0.472 175.071 175.510 0.055 0.000 1.122 7 N CA 0.125 53.151 53.050 -0.041 0.000 0.845 7 N CB 0.315 38.770 38.487 -0.054 0.000 1.004 7 N HN 0.165 nan 8.380 nan 0.000 0.499 8 D N -0.340 120.140 120.400 0.133 0.000 2.489 8 D HA 0.123 4.763 4.640 0.000 0.000 0.231 8 D C -0.239 176.294 176.300 0.389 0.000 1.114 8 D CA -0.243 53.932 54.000 0.290 0.000 0.842 8 D CB -0.165 40.908 40.800 0.455 0.000 1.133 8 D HN 0.050 nan 8.370 nan 0.000 0.506 9 F N 2.605 122.586 119.950 0.052 0.000 2.636 9 F HA 0.138 4.665 4.527 0.000 0.000 0.338 9 F C 1.163 176.972 175.800 0.016 0.000 1.305 9 F CA -0.338 57.661 58.000 -0.002 0.000 1.138 9 F CB -1.006 37.983 39.000 -0.019 0.000 1.579 9 F HN -0.244 nan 8.300 nan 0.000 0.679 10 R N 1.671 122.266 120.500 0.158 0.000 2.668 10 R HA 0.740 5.080 4.340 0.000 0.000 0.279 10 R C -0.544 175.776 176.300 0.033 0.000 0.976 10 R CA -0.687 55.468 56.100 0.092 0.000 0.978 10 R CB 1.046 31.395 30.300 0.081 0.000 1.133 10 R HN 0.383 nan 8.270 nan 0.000 0.484 11 A N 2.192 125.031 122.820 0.032 0.000 2.563 11 A HA 0.369 4.689 4.320 0.000 0.000 0.256 11 A C 1.152 178.729 177.584 -0.012 0.000 1.056 11 A CA 1.171 53.213 52.037 0.009 0.000 0.775 11 A CB -1.135 17.876 19.000 0.019 0.000 0.973 11 A HN 1.236 nan 8.150 nan 0.000 0.516 12 G N 1.369 110.146 108.800 -0.037 0.000 2.481 12 G HA2 -0.075 3.885 3.960 0.000 0.000 0.200 12 G HA3 -0.075 3.885 3.960 0.000 0.000 0.200 12 G C 0.183 175.027 174.900 -0.094 0.000 1.012 12 G CA -0.063 45.007 45.100 -0.050 0.000 0.676 12 G HN 1.511 nan 8.290 nan 0.000 0.488 13 L N 2.676 123.817 121.223 -0.137 0.000 2.578 13 L HA 0.448 4.788 4.340 0.000 0.000 0.279 13 L C 0.069 176.784 176.870 -0.257 0.000 1.227 13 L CA -0.047 54.642 54.840 -0.252 0.000 0.900 13 L CB 0.276 42.129 42.059 -0.343 0.000 1.144 13 L HN 0.187 nan 8.230 nan 0.000 0.496 14 K N 7.893 128.139 120.400 -0.257 0.000 2.185 14 K HA 0.594 4.914 4.320 0.000 0.000 0.269 14 K C -0.547 175.916 176.600 -0.228 0.000 0.987 14 K CA -0.377 55.800 56.287 -0.183 0.000 0.865 14 K CB 1.625 34.054 32.500 -0.118 0.000 1.090 14 K HN 0.744 nan 8.250 nan 0.000 0.450 15 I N -1.473 118.997 120.570 -0.167 0.000 2.994 15 I HA 0.486 4.656 4.170 0.000 0.000 0.306 15 I C -0.786 175.324 176.117 -0.011 0.000 1.195 15 I CA -1.458 59.751 61.300 -0.153 0.000 1.001 15 I CB 2.035 39.854 38.000 -0.302 0.000 1.244 15 I HN 0.359 nan 8.210 nan 0.000 0.437 16 M N 3.943 123.548 119.600 0.008 0.000 2.288 16 M HA 0.664 5.144 4.480 0.000 0.000 0.334 16 M C -1.553 174.797 176.300 0.083 0.000 1.150 16 M CA -0.028 55.319 55.300 0.079 0.000 1.118 16 M CB 1.159 33.791 32.600 0.055 0.000 1.501 16 M HN 0.645 nan 8.290 nan 0.000 0.462 17 L N 4.229 125.545 121.223 0.155 0.000 2.661 17 L HA 0.262 4.602 4.340 0.000 0.000 0.263 17 L C -0.757 176.203 176.870 0.150 0.000 0.956 17 L CA -0.539 54.351 54.840 0.083 0.000 0.918 17 L CB 1.812 43.731 42.059 -0.233 0.000 1.280 17 L HN 1.021 nan 8.230 nan 0.000 0.416 18 D N 2.185 122.643 120.400 0.098 0.000 2.733 18 D HA -0.242 4.398 4.640 0.000 0.000 0.228 18 D C 0.642 177.001 176.300 0.099 0.000 1.182 18 D CA 1.200 55.252 54.000 0.087 0.000 0.620 18 D CB -1.112 39.730 40.800 0.071 0.000 1.027 18 D HN 1.079 nan 8.370 nan 0.000 0.415 19 G N -0.508 108.353 108.800 0.101 0.000 2.140 19 G HA2 -0.207 3.753 3.960 0.000 0.000 0.211 19 G HA3 -0.207 3.753 3.960 0.000 0.000 0.211 19 G C -0.197 174.755 174.900 0.086 0.000 1.013 19 G CA 0.254 45.402 45.100 0.080 0.000 0.705 19 G HN 0.696 nan 8.290 nan 0.000 0.508 20 E N -0.211 120.078 120.200 0.149 0.000 2.392 20 E HA 0.409 4.759 4.350 0.000 0.000 0.279 20 E C -3.099 173.565 176.600 0.105 0.000 0.964 20 E CA -1.946 54.498 56.400 0.074 0.000 0.777 20 E CB 3.330 33.030 29.700 0.001 0.000 1.249 20 E HN 0.116 nan 8.360 nan 0.000 0.449 21 P HA 0.311 nan 4.420 nan 0.000 0.296 21 P C -1.493 175.677 177.300 -0.216 0.000 1.306 21 P CA -0.250 62.818 63.100 -0.053 0.000 0.818 21 P CB 0.570 32.221 31.700 -0.081 0.000 0.969 22 Y N 0.814 121.077 120.300 -0.061 0.000 2.545 22 Y HA 0.607 5.157 4.550 0.000 0.000 0.348 22 Y C 0.114 175.954 175.900 -0.101 0.000 1.002 22 Y CA -1.125 56.936 58.100 -0.065 0.000 1.039 22 Y CB 2.013 40.442 38.460 -0.051 0.000 1.271 22 Y HN 0.414 nan 8.280 nan 0.000 0.467 23 A N 1.453 124.315 122.820 0.070 0.000 2.287 23 A HA 0.644 4.964 4.320 0.000 0.000 0.317 23 A C -1.186 176.386 177.584 -0.019 0.000 1.220 23 A CA -0.735 51.295 52.037 -0.013 0.000 0.835 23 A CB 0.310 19.297 19.000 -0.021 0.000 1.180 23 A HN 0.546 nan 8.150 nan 0.000 0.500 24 V N 4.508 124.369 119.914 -0.088 0.000 2.403 24 V HA 0.002 4.122 4.120 0.000 0.000 0.265 24 V C 1.039 177.117 176.094 -0.026 0.000 1.034 24 V CA 0.524 62.770 62.300 -0.089 0.000 1.036 24 V CB -0.485 31.223 31.823 -0.193 0.000 1.032 24 V HN 1.097 nan 8.190 nan 0.000 0.478 25 E N 3.531 123.737 120.200 0.010 0.000 2.011 25 E HA 0.233 4.583 4.350 0.000 0.000 0.191 25 E C 0.769 177.391 176.600 0.038 0.000 0.979 25 E CA 1.178 57.592 56.400 0.023 0.000 0.822 25 E CB 0.187 29.906 29.700 0.031 0.000 0.782 25 E HN 0.768 nan 8.360 nan 0.000 0.459 26 A N 0.275 123.130 122.820 0.059 0.000 2.485 26 A HA 0.619 4.939 4.320 0.000 0.000 0.292 26 A C -0.992 176.663 177.584 0.118 0.000 1.147 26 A CA -0.476 51.608 52.037 0.078 0.000 0.750 26 A CB 2.237 21.277 19.000 0.067 0.000 1.331 26 A HN 0.060 nan 8.150 nan 0.000 0.419 27 S N -0.491 115.291 115.700 0.137 0.000 2.546 27 S HA 0.563 5.033 4.470 0.000 0.000 0.272 27 S C -1.441 173.258 174.600 0.166 0.000 1.140 27 S CA -0.403 57.909 58.200 0.186 0.000 0.920 27 S CB 1.381 64.729 63.200 0.247 0.000 1.083 27 S HN 0.751 nan 8.310 nan 0.000 0.476 28 E N 2.926 123.231 120.200 0.176 0.000 2.248 28 E HA 0.441 4.791 4.350 0.000 0.000 0.267 28 E C -1.517 175.220 176.600 0.230 0.000 0.877 28 E CA -0.760 55.743 56.400 0.172 0.000 0.759 28 E CB 1.065 30.837 29.700 0.119 0.000 1.182 28 E HN 0.524 nan 8.360 nan 0.000 0.418 29 F N 4.534 124.530 119.950 0.077 0.000 2.438 29 F HA 0.365 4.893 4.527 0.000 0.000 0.356 29 F C -1.109 174.743 175.800 0.086 0.000 1.099 29 F CA -0.281 57.765 58.000 0.076 0.000 1.185 29 F CB 0.715 39.742 39.000 0.047 0.000 1.115 29 F HN 0.117 nan 8.300 nan 0.000 0.526 30 V N 6.557 126.193 119.914 -0.463 0.000 2.588 30 V HA 0.450 4.570 4.120 0.000 0.000 0.304 30 V C -0.791 174.984 176.094 -0.533 0.000 1.042 30 V CA -1.072 61.011 62.300 -0.362 0.000 0.877 30 V CB 1.982 33.782 31.823 -0.037 0.000 0.996 30 V HN 0.710 nan 8.190 nan 0.000 0.425 31 K N 5.487 125.636 120.400 -0.417 0.000 2.762 31 K HA 0.412 4.732 4.320 0.000 0.000 0.272 31 K C -2.704 173.822 176.600 -0.123 0.000 1.093 31 K CA -0.908 55.196 56.287 -0.304 0.000 1.048 31 K CB 1.825 34.068 32.500 -0.429 0.000 1.304 31 K HN 0.608 nan 8.250 nan 0.000 0.511 32 P HA 0.156 nan 4.420 nan 0.000 0.274 32 P C 0.153 177.446 177.300 -0.011 0.000 1.246 32 P CA -0.301 62.797 63.100 -0.003 0.000 0.795 32 P CB 0.708 32.432 31.700 0.041 0.000 1.006 33 G N 1.320 110.118 108.800 -0.004 0.000 2.305 33 G HA2 0.044 4.004 3.960 0.000 0.000 0.243 33 G HA3 0.044 4.004 3.960 0.000 0.000 0.243 33 G C 0.564 175.463 174.900 -0.002 0.000 1.288 33 G CA -0.136 44.962 45.100 -0.004 0.000 0.901 33 G HN 0.768 nan 8.290 nan 0.000 0.516 34 K N 0.064 120.460 120.400 -0.007 0.000 3.472 34 K HA -0.140 4.180 4.320 0.000 0.000 0.315 34 K C 0.777 177.371 176.600 -0.011 0.000 1.320 34 K CA 1.196 57.479 56.287 -0.007 0.000 0.962 34 K CB -1.336 31.164 32.500 -0.001 0.000 1.251 34 K HN 1.024 nan 8.250 nan 0.000 0.443 35 G N 0.524 109.313 108.800 -0.018 0.000 2.537 35 G HA2 0.455 4.415 3.960 0.000 0.000 0.323 35 G HA3 0.455 4.415 3.960 0.000 0.000 0.323 35 G C -0.720 174.110 174.900 -0.116 0.000 1.207 35 G CA -0.441 44.642 45.100 -0.027 0.000 0.976 35 G HN 0.238 nan 8.290 nan 0.000 0.487 36 Q N -0.427 119.244 119.800 -0.216 0.000 2.417 36 Q HA 0.507 4.847 4.340 0.000 0.000 0.241 36 Q C 0.254 175.849 176.000 -0.673 0.000 1.008 36 Q CA -0.466 55.091 55.803 -0.410 0.000 0.901 36 Q CB 0.829 29.280 28.738 -0.478 0.000 1.259 36 Q HN 0.638 nan 8.270 nan 0.000 0.489 37 A N 2.771 125.285 122.820 -0.509 0.000 2.363 37 A HA 0.547 4.867 4.320 0.000 0.000 0.270 37 A C -1.163 176.100 177.584 -0.535 0.000 1.121 37 A CA -0.276 51.525 52.037 -0.393 0.000 0.800 37 A CB 0.066 19.075 19.000 0.015 0.000 1.052 37 A HN 0.645 nan 8.150 nan 0.000 0.493 38 F N 0.377 120.283 119.950 -0.073 0.000 2.679 38 F HA 0.727 5.254 4.527 0.000 0.000 0.341 38 F C 0.517 176.365 175.800 0.081 0.000 1.095 38 F CA -0.541 57.465 58.000 0.009 0.000 1.004 38 F CB 2.212 41.192 39.000 -0.033 0.000 1.388 38 F HN 0.646 nan 8.300 nan 0.000 0.505 39 A N 1.437 124.491 122.820 0.389 0.000 2.357 39 A HA 0.737 5.058 4.320 0.000 0.000 0.295 39 A C -1.356 176.416 177.584 0.314 0.000 1.121 39 A CA -0.690 51.542 52.037 0.325 0.000 0.742 39 A CB 1.236 20.392 19.000 0.260 0.000 1.181 39 A HN 0.616 nan 8.150 nan 0.000 0.454 40 R N 2.246 122.881 120.500 0.226 0.000 2.215 40 R HA 0.566 4.906 4.340 0.000 0.000 0.337 40 R C -1.563 174.857 176.300 0.200 0.000 1.010 40 R CA -0.205 55.985 56.100 0.150 0.000 0.871 40 R CB 0.471 30.812 30.300 0.069 0.000 1.134 40 R HN 0.411 nan 8.270 nan 0.000 0.477 41 V N 5.436 125.504 119.914 0.258 0.000 2.448 41 V HA 0.397 4.517 4.120 0.000 0.000 0.295 41 V C -0.092 176.101 176.094 0.166 0.000 1.025 41 V CA -0.927 61.535 62.300 0.270 0.000 0.859 41 V CB 1.805 33.904 31.823 0.460 0.000 0.988 41 V HN 0.632 nan 8.190 nan 0.000 0.431 42 K N 5.336 125.808 120.400 0.119 0.000 2.312 42 K HA 0.622 4.942 4.320 0.000 0.000 0.287 42 K C -0.812 175.836 176.600 0.080 0.000 1.062 42 K CA -0.094 56.241 56.287 0.080 0.000 0.934 42 K CB 0.831 33.369 32.500 0.062 0.000 1.027 42 K HN 0.489 nan 8.250 nan 0.000 0.478 43 L N 1.915 123.189 121.223 0.085 0.000 2.235 43 L HA 0.588 4.928 4.340 0.000 0.000 0.260 43 L C -0.181 176.757 176.870 0.114 0.000 1.025 43 L CA -1.225 53.675 54.840 0.101 0.000 0.836 43 L CB 1.659 43.798 42.059 0.134 0.000 1.395 43 L HN 0.488 nan 8.230 nan 0.000 0.443 44 R N 0.797 121.375 120.500 0.129 0.000 2.467 44 R HA 0.277 4.617 4.340 0.000 0.000 0.299 44 R C -0.599 175.720 176.300 0.032 0.000 1.120 44 R CA -0.662 55.480 56.100 0.070 0.000 0.940 44 R CB 0.983 31.295 30.300 0.021 0.000 1.161 44 R HN 0.486 nan 8.270 nan 0.000 0.506 45 R N 5.487 125.980 120.500 -0.012 0.000 2.630 45 R HA 0.006 4.346 4.340 0.000 0.000 0.286 45 R C 1.014 177.160 176.300 -0.257 0.000 1.391 45 R CA 0.064 55.969 56.100 -0.325 0.000 1.027 45 R CB 0.000 30.176 30.300 -0.208 0.000 1.099 45 R HN 0.766 nan 8.270 nan 0.000 0.525 46 L N 3.371 124.439 121.223 -0.258 0.000 2.010 46 L HA -0.387 3.953 4.340 0.000 0.000 0.219 46 L C 2.097 178.882 176.870 -0.142 0.000 1.077 46 L CA 1.769 56.513 54.840 -0.160 0.000 0.773 46 L CB -0.627 41.347 42.059 -0.140 0.000 0.892 46 L HN 0.673 nan 8.230 nan 0.000 0.436 47 L N -0.431 120.686 121.223 -0.177 0.000 1.965 47 L HA -0.297 4.043 4.340 0.000 0.000 0.226 47 L C 2.691 179.505 176.870 -0.094 0.000 1.083 47 L CA 2.523 57.288 54.840 -0.124 0.000 0.790 47 L CB -1.358 40.621 42.059 -0.132 0.000 0.898 47 L HN 0.520 nan 8.230 nan 0.000 0.439 48 T N -3.315 111.180 114.554 -0.099 0.000 3.088 48 T HA 0.150 4.500 4.350 0.000 0.000 0.259 48 T C 1.480 176.146 174.700 -0.056 0.000 1.122 48 T CA 0.542 62.602 62.100 -0.066 0.000 1.095 48 T CB 0.180 69.014 68.868 -0.056 0.000 0.930 48 T HN 0.631 nan 8.240 nan 0.000 0.508 49 G N 1.835 110.594 108.800 -0.069 0.000 2.175 49 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 49 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 49 G C 0.332 175.213 174.900 -0.032 0.000 0.979 49 G CA 0.784 45.855 45.100 -0.049 0.000 0.663 49 G HN 1.184 nan 8.290 nan 0.000 0.533 50 T N -2.013 112.523 114.554 -0.030 0.000 2.849 50 T HA 0.694 5.045 4.350 0.000 0.000 0.284 50 T C 0.346 175.051 174.700 0.008 0.000 1.004 50 T CA -0.516 61.578 62.100 -0.009 0.000 1.021 50 T CB 1.744 70.609 68.868 -0.006 0.000 1.013 50 T HN 0.359 nan 8.240 nan 0.000 0.527 51 R N 0.386 120.897 120.500 0.018 0.000 2.349 51 R HA 0.650 4.990 4.340 0.000 0.000 0.299 51 R C -0.163 176.165 176.300 0.046 0.000 1.027 51 R CA -0.510 55.611 56.100 0.035 0.000 0.958 51 R CB 1.342 31.657 30.300 0.026 0.000 1.047 51 R HN 0.755 nan 8.270 nan 0.000 0.468 52 V N -1.771 118.185 119.914 0.071 0.000 3.130 52 V HA 0.637 4.758 4.120 0.000 0.000 0.310 52 V C -0.793 175.332 176.094 0.051 0.000 1.158 52 V CA -0.972 61.368 62.300 0.068 0.000 1.029 52 V CB 2.540 34.433 31.823 0.116 0.000 1.057 52 V HN 0.713 nan 8.190 nan 0.000 0.436 53 E N 1.269 121.479 120.200 0.017 0.000 2.218 53 E HA 0.585 4.935 4.350 0.000 0.000 0.263 53 E C -1.251 175.315 176.600 -0.058 0.000 0.879 53 E CA -0.764 55.636 56.400 -0.001 0.000 0.762 53 E CB 2.524 32.221 29.700 -0.006 0.000 1.166 53 E HN 0.670 nan 8.360 nan 0.000 0.415 54 K N 1.255 121.605 120.400 -0.084 0.000 2.340 54 K HA 0.558 4.878 4.320 0.000 0.000 0.244 54 K C -0.706 175.692 176.600 -0.337 0.000 0.973 54 K CA -0.814 55.313 56.287 -0.268 0.000 0.828 54 K CB 2.285 34.538 32.500 -0.413 0.000 1.226 54 K HN 0.269 nan 8.250 nan 0.000 0.437 55 T N 1.523 115.770 114.554 -0.511 0.000 2.829 55 T HA 0.601 4.951 4.350 0.000 0.000 0.280 55 T C -1.087 173.287 174.700 -0.544 0.000 0.999 55 T CA -0.482 61.388 62.100 -0.383 0.000 0.983 55 T CB 0.319 68.982 68.868 -0.342 0.000 0.968 55 T HN 0.263 nan 8.240 nan 0.000 0.446 56 F N 1.019 121.046 119.950 0.128 0.000 2.588 56 F HA 0.578 5.105 4.527 0.000 0.000 0.314 56 F C 0.347 176.309 175.800 0.270 0.000 1.069 56 F CA -1.379 56.724 58.000 0.170 0.000 0.931 56 F CB 1.698 40.790 39.000 0.153 0.000 1.260 56 F HN 0.209 nan 8.300 nan 0.000 0.465 57 K N 0.021 120.675 120.400 0.423 0.000 2.237 57 K HA 0.236 4.556 4.320 0.000 0.000 0.270 57 K C 0.814 177.525 176.600 0.186 0.000 1.015 57 K CA 0.032 56.482 56.287 0.272 0.000 0.949 57 K CB 0.891 33.487 32.500 0.161 0.000 0.976 57 K HN 0.566 nan 8.250 nan 0.000 0.472 58 S N 0.366 116.125 115.700 0.097 0.000 2.547 58 S HA -0.085 4.385 4.470 0.000 0.000 0.235 58 S C 0.906 175.523 174.600 0.027 0.000 0.980 58 S CA 1.297 59.543 58.200 0.077 0.000 0.941 58 S CB -0.263 63.011 63.200 0.124 0.000 0.763 58 S HN 0.812 nan 8.310 nan 0.000 0.532 59 T N -1.258 113.322 114.554 0.044 0.000 3.176 59 T HA 0.252 4.603 4.350 0.000 0.000 0.263 59 T C -0.328 174.444 174.700 0.120 0.000 1.021 59 T CA -0.535 61.591 62.100 0.044 0.000 0.905 59 T CB 0.069 68.945 68.868 0.013 0.000 1.057 59 T HN -0.074 nan 8.240 nan 0.000 0.558 60 D N 2.662 123.145 120.400 0.137 0.000 2.225 60 D HA 0.464 5.104 4.640 0.000 0.000 0.249 60 D C 0.584 176.957 176.300 0.121 0.000 1.052 60 D CA -0.196 53.899 54.000 0.159 0.000 0.909 60 D CB 1.836 42.781 40.800 0.241 0.000 1.186 60 D HN 0.432 nan 8.370 nan 0.000 0.431 61 S N 0.000 115.757 115.700 0.095 0.000 0.000 61 S HA 0.000 4.470 4.470 0.000 0.000 0.000 61 S CA 0.000 58.175 58.200 -0.041 0.000 0.000 61 S CB 0.000 63.190 63.200 -0.016 0.000 0.000 61 S HN 0.000 nan 8.310 nan 0.000 0.000