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 3cqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLFEALYDY EARTEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSIYLAPV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 T N 0.896 115.476 114.554 0.044 0.000 2.909 2 T HA 0.665 5.016 4.350 0.001 0.000 0.299 2 T C -1.249 173.488 174.700 0.062 0.000 1.073 2 T CA -0.644 61.446 62.100 -0.016 0.000 0.999 2 T CB 0.561 69.335 68.868 -0.156 0.000 1.098 2 T HN 0.510 nan 8.240 nan 0.000 0.477 3 L N 3.407 124.635 121.223 0.009 0.000 2.436 3 L HA 0.497 4.838 4.340 0.001 0.000 0.265 3 L C -0.527 176.354 176.870 0.020 0.000 1.168 3 L CA -0.486 54.412 54.840 0.096 0.000 0.815 3 L CB 0.379 42.460 42.059 0.036 0.000 1.109 3 L HN 0.566 nan 8.230 nan 0.000 0.462 4 F N 0.160 120.164 119.950 0.089 0.000 2.538 4 F HA 0.411 4.939 4.527 0.001 0.000 0.325 4 F C 0.154 176.014 175.800 0.099 0.000 1.066 4 F CA -0.704 57.355 58.000 0.098 0.000 0.946 4 F CB 1.785 40.870 39.000 0.142 0.000 1.199 4 F HN 0.431 nan 8.300 nan 0.000 0.473 5 E N 1.059 121.376 120.200 0.195 0.000 2.288 5 E HA 0.780 5.131 4.350 0.001 0.000 0.268 5 E C -1.462 175.200 176.600 0.105 0.000 0.885 5 E CA -1.459 55.013 56.400 0.120 0.000 0.767 5 E CB 2.043 31.757 29.700 0.022 0.000 1.220 5 E HN 0.635 nan 8.360 nan 0.000 0.427 6 A N 3.149 126.035 122.820 0.110 0.000 2.454 6 A HA 0.195 4.516 4.320 0.001 0.000 0.260 6 A C 0.704 178.307 177.584 0.031 0.000 1.106 6 A CA -0.396 51.711 52.037 0.118 0.000 0.780 6 A CB -0.057 19.125 19.000 0.303 0.000 1.044 6 A HN 0.775 nan 8.150 nan 0.000 0.498 7 L N 1.396 122.530 121.223 -0.149 0.000 2.270 7 L HA 0.083 4.424 4.340 0.001 0.000 0.210 7 L C -0.331 176.144 176.870 -0.658 0.000 1.104 7 L CA 0.767 55.269 54.840 -0.564 0.000 0.804 7 L CB -0.341 41.081 42.059 -1.061 0.000 0.937 7 L HN 0.792 nan 8.230 nan 0.000 0.450 8 Y N -2.532 117.891 120.300 0.204 0.000 2.588 8 Y HA 0.358 4.908 4.550 -0.000 0.000 0.343 8 Y C -0.470 175.660 175.900 0.384 0.000 1.065 8 Y CA -2.071 56.153 58.100 0.206 0.000 1.038 8 Y CB 0.399 38.875 38.460 0.027 0.000 1.297 8 Y HN -0.237 nan 8.280 nan 0.000 0.467 9 D N 0.784 121.442 120.400 0.430 0.000 2.449 9 D HA 0.069 4.710 4.640 0.001 0.000 0.236 9 D C -1.209 175.218 176.300 0.212 0.000 1.149 9 D CA 0.864 55.035 54.000 0.285 0.000 0.878 9 D CB 0.403 41.318 40.800 0.191 0.000 1.198 9 D HN 0.534 nan 8.370 nan 0.000 0.446 10 Y N 0.202 120.246 120.300 -0.426 0.000 2.433 10 Y HA 0.241 4.792 4.550 0.001 0.000 0.337 10 Y C -0.948 174.657 175.900 -0.491 0.000 1.026 10 Y CA -0.902 56.808 58.100 -0.649 0.000 1.037 10 Y CB 1.448 39.009 38.460 -1.498 0.000 1.245 10 Y HN 0.305 nan 8.280 nan 0.000 0.443 11 E N 4.503 124.177 120.200 -0.876 0.000 2.174 11 E HA 0.675 5.026 4.350 0.001 0.000 0.282 11 E C -0.673 175.317 176.600 -1.017 0.000 0.992 11 E CA -0.777 55.214 56.400 -0.683 0.000 0.803 11 E CB 1.097 30.579 29.700 -0.363 0.000 1.090 11 E HN 0.861 nan 8.360 nan 0.000 0.396 12 A N 4.421 126.922 122.820 -0.532 0.000 2.565 12 A HA 0.004 4.324 4.320 0.001 0.000 0.237 12 A C 0.570 178.042 177.584 -0.186 0.000 1.053 12 A CA 0.387 52.280 52.037 -0.240 0.000 0.755 12 A CB 0.282 19.276 19.000 -0.011 0.000 0.980 12 A HN 0.902 nan 8.150 nan 0.000 0.506 13 R N 0.396 120.862 120.500 -0.058 0.000 2.316 13 R HA 0.105 4.446 4.340 0.001 0.000 0.201 13 R C 0.323 176.611 176.300 -0.020 0.000 0.888 13 R CA 1.061 57.136 56.100 -0.041 0.000 1.041 13 R CB 0.362 30.660 30.300 -0.003 0.000 1.115 13 R HN 0.863 nan 8.270 nan 0.000 0.559 14 T N -1.884 112.679 114.554 0.015 0.000 2.926 14 T HA 0.148 4.499 4.350 0.001 0.000 0.289 14 T C 0.872 175.592 174.700 0.032 0.000 1.054 14 T CA -0.919 61.178 62.100 -0.005 0.000 1.015 14 T CB 2.272 71.109 68.868 -0.052 0.000 1.167 14 T HN 0.190 nan 8.240 nan 0.000 0.526 15 E N 0.132 120.344 120.200 0.021 0.000 2.268 15 E HA -0.136 4.215 4.350 0.001 0.000 0.195 15 E C 0.641 177.290 176.600 0.082 0.000 0.995 15 E CA 0.967 57.393 56.400 0.042 0.000 0.836 15 E CB -0.170 29.545 29.700 0.026 0.000 0.763 15 E HN 0.589 nan 8.360 nan 0.000 0.491 16 D N 1.018 121.475 120.400 0.094 0.000 2.348 16 D HA 0.008 4.649 4.640 0.001 0.000 0.211 16 D C -0.183 176.291 176.300 0.290 0.000 0.998 16 D CA 0.286 54.393 54.000 0.178 0.000 0.873 16 D CB 0.017 40.892 40.800 0.124 0.000 0.925 16 D HN 0.143 nan 8.370 nan 0.000 0.524 17 D N 0.558 121.114 120.400 0.259 0.000 2.382 17 D HA 0.161 4.801 4.640 0.001 0.000 0.240 17 D C 0.495 176.976 176.300 0.301 0.000 1.146 17 D CA 0.083 54.299 54.000 0.360 0.000 0.897 17 D CB 1.284 42.318 40.800 0.390 0.000 1.197 17 D HN -0.014 nan 8.370 nan 0.000 0.432 18 L N 1.074 122.507 121.223 0.349 0.000 2.325 18 L HA 0.299 4.640 4.340 0.001 0.000 0.279 18 L C 0.638 177.743 176.870 0.392 0.000 1.054 18 L CA -0.594 54.451 54.840 0.342 0.000 0.804 18 L CB 1.334 43.621 42.059 0.379 0.000 1.200 18 L HN 0.158 nan 8.230 nan 0.000 0.436 19 S N 1.808 117.659 115.700 0.251 0.000 2.610 19 S HA 0.753 5.224 4.470 0.001 0.000 0.273 19 S C -0.631 174.152 174.600 0.305 0.000 1.274 19 S CA -0.418 57.851 58.200 0.115 0.000 1.023 19 S CB 0.961 64.171 63.200 0.017 0.000 0.962 19 S HN 0.424 nan 8.310 nan 0.000 0.523 20 F N -0.951 119.134 119.950 0.225 0.000 2.741 20 F HA 0.684 5.211 4.527 0.000 0.000 0.313 20 F C -0.896 175.014 175.800 0.183 0.000 1.153 20 F CA -1.430 56.683 58.000 0.187 0.000 0.931 20 F CB 0.699 39.901 39.000 0.336 0.000 1.335 20 F HN 0.659 nan 8.300 nan 0.000 0.460 21 H N -1.135 118.215 119.070 0.467 0.000 2.573 21 H HA 0.481 5.037 4.556 0.001 0.000 0.351 21 H C -0.672 174.875 175.328 0.364 0.000 1.163 21 H CA -1.403 54.833 56.048 0.313 0.000 1.205 21 H CB 1.359 31.229 29.762 0.180 0.000 1.605 21 H HN 0.898 nan 8.280 nan 0.000 0.525 22 K N 1.004 121.654 120.400 0.417 0.000 2.530 22 K HA 0.096 4.417 4.320 0.001 0.000 0.280 22 K C 0.881 177.648 176.600 0.278 0.000 1.004 22 K CA 1.523 57.988 56.287 0.296 0.000 1.071 22 K CB -0.379 32.244 32.500 0.205 0.000 0.876 22 K HN 1.105 nan 8.250 nan 0.000 0.487 23 G N 2.688 111.585 108.800 0.161 0.000 2.241 23 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 23 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 23 G C 0.029 174.959 174.900 0.050 0.000 0.998 23 G CA 0.330 45.497 45.100 0.112 0.000 0.621 23 G HN 0.739 nan 8.290 nan 0.000 0.519 24 E N 1.470 121.637 120.200 -0.055 0.000 2.414 24 E HA 0.377 4.728 4.350 0.001 0.000 0.263 24 E C 0.440 176.805 176.600 -0.392 0.000 1.000 24 E CA 0.170 56.362 56.400 -0.347 0.000 0.914 24 E CB 0.266 29.546 29.700 -0.701 0.000 0.948 24 E HN 0.419 nan 8.360 nan 0.000 0.444 25 K N 3.231 123.357 120.400 -0.457 0.000 2.098 25 K HA 0.414 4.735 4.320 0.001 0.000 0.258 25 K C -0.963 175.242 176.600 -0.658 0.000 0.973 25 K CA -0.523 55.555 56.287 -0.347 0.000 0.898 25 K CB 1.005 33.413 32.500 -0.154 0.000 1.057 25 K HN 0.322 nan 8.250 nan 0.000 0.447 26 F N 0.588 120.520 119.950 -0.031 0.000 2.569 26 F HA 0.212 4.739 4.527 0.000 0.000 0.312 26 F C 0.008 175.830 175.800 0.036 0.000 1.109 26 F CA -0.882 57.102 58.000 -0.028 0.000 0.919 26 F CB 2.103 41.053 39.000 -0.083 0.000 1.211 26 F HN 0.353 nan 8.300 nan 0.000 0.446 27 Q N 3.689 123.600 119.800 0.185 0.000 2.294 27 Q HA 0.387 4.728 4.340 0.001 0.000 0.257 27 Q C -0.923 175.139 176.000 0.103 0.000 0.955 27 Q CA -0.634 55.244 55.803 0.126 0.000 0.936 27 Q CB 0.758 29.532 28.738 0.059 0.000 1.188 27 Q HN 0.458 nan 8.270 nan 0.000 0.420 28 I N 6.341 126.952 120.570 0.068 0.000 2.396 28 I HA -0.009 4.161 4.170 0.001 0.000 0.289 28 I C 0.843 176.895 176.117 -0.108 0.000 1.056 28 I CA 0.278 61.542 61.300 -0.060 0.000 1.365 28 I CB 0.692 38.558 38.000 -0.224 0.000 1.407 28 I HN 0.859 nan 8.210 nan 0.000 0.509 29 L N 4.910 126.060 121.223 -0.122 0.000 2.221 29 L HA 0.194 4.535 4.340 0.001 0.000 0.202 29 L C 0.909 177.689 176.870 -0.150 0.000 1.074 29 L CA 0.619 55.390 54.840 -0.115 0.000 0.795 29 L CB 0.003 42.005 42.059 -0.095 0.000 0.960 29 L HN 0.633 nan 8.230 nan 0.000 0.458 30 N N -0.763 117.821 118.700 -0.192 0.000 2.369 30 N HA 0.141 4.881 4.740 0.001 0.000 0.287 30 N C -0.476 174.867 175.510 -0.279 0.000 1.067 30 N CA 0.232 53.169 53.050 -0.188 0.000 0.888 30 N CB 2.093 40.529 38.487 -0.085 0.000 1.616 30 N HN -0.069 nan 8.380 nan 0.000 0.482 31 S N 0.111 115.582 115.700 -0.383 0.000 2.819 31 S HA 0.146 4.617 4.470 0.001 0.000 0.249 31 S C 0.360 174.871 174.600 -0.147 0.000 1.030 31 S CA -0.346 57.511 58.200 -0.572 0.000 1.052 31 S CB 0.107 62.559 63.200 -1.247 0.000 1.017 31 S HN 0.314 nan 8.310 nan 0.000 0.576 32 S N 1.847 117.513 115.700 -0.057 0.000 2.614 32 S HA 0.242 4.713 4.470 0.001 0.000 0.230 32 S C 0.402 175.043 174.600 0.070 0.000 0.952 32 S CA -0.323 57.880 58.200 0.007 0.000 0.949 32 S CB -0.094 63.097 63.200 -0.015 0.000 0.786 32 S HN 0.611 nan 8.310 nan 0.000 0.478 33 E N 1.177 121.458 120.200 0.135 0.000 2.789 33 E HA 0.438 4.789 4.350 0.001 0.000 0.208 33 E C 0.768 177.475 176.600 0.177 0.000 0.988 33 E CA -0.366 56.125 56.400 0.151 0.000 1.092 33 E CB 0.886 30.703 29.700 0.196 0.000 1.066 33 E HN 0.392 nan 8.360 nan 0.000 0.465 34 G N 1.369 110.287 108.800 0.198 0.000 2.472 34 G HA2 -0.248 3.713 3.960 0.001 0.000 0.205 34 G HA3 -0.248 3.713 3.960 0.001 0.000 0.205 34 G C -0.067 175.015 174.900 0.302 0.000 1.270 34 G CA -0.271 44.953 45.100 0.206 0.000 0.974 34 G HN 0.134 nan 8.290 nan 0.000 0.542 35 D N -0.380 120.184 120.400 0.273 0.000 2.219 35 D HA 0.018 4.659 4.640 0.001 0.000 0.205 35 D C 0.707 177.090 176.300 0.140 0.000 0.970 35 D CA 0.951 55.076 54.000 0.208 0.000 0.851 35 D CB 0.045 41.013 40.800 0.280 0.000 0.943 35 D HN 0.336 nan 8.370 nan 0.000 0.488 36 W N 1.174 122.475 121.300 0.001 0.000 2.342 36 W HA 0.104 4.766 4.660 0.003 0.000 0.310 36 W C -0.318 176.391 176.519 0.316 0.000 1.128 36 W CA -1.057 56.312 57.345 0.040 0.000 1.322 36 W CB 0.512 30.011 29.460 0.065 0.000 1.251 36 W HN -0.136 nan 8.180 nan 0.000 0.439 37 W N 2.680 124.007 121.300 0.046 0.000 2.316 37 W HA 0.197 4.857 4.660 0.001 0.000 0.321 37 W C 0.391 176.789 176.519 -0.200 0.000 1.203 37 W CA -1.386 55.917 57.345 -0.070 0.000 1.214 37 W CB 0.293 29.598 29.460 -0.260 0.000 1.169 37 W HN 0.295 nan 8.180 nan 0.000 0.561 38 E N 1.390 121.487 120.200 -0.171 0.000 2.259 38 E HA 0.518 4.868 4.350 0.001 0.000 0.281 38 E C -0.621 175.820 176.600 -0.265 0.000 1.037 38 E CA -0.017 56.022 56.400 -0.600 0.000 0.854 38 E CB 0.683 29.980 29.700 -0.673 0.000 1.051 38 E HN 0.468 nan 8.360 nan 0.000 0.409 39 A N 4.611 127.302 122.820 -0.216 0.000 2.593 39 A HA 0.622 4.942 4.320 0.001 0.000 0.290 39 A C -1.192 176.412 177.584 0.033 0.000 1.126 39 A CA -0.775 51.222 52.037 -0.067 0.000 0.695 39 A CB 1.700 20.647 19.000 -0.088 0.000 1.290 39 A HN 0.662 nan 8.150 nan 0.000 0.414 40 R N 0.500 121.072 120.500 0.121 0.000 2.480 40 R HA 0.533 4.873 4.340 0.001 0.000 0.306 40 R C -0.398 176.011 176.300 0.182 0.000 0.958 40 R CA -0.148 56.029 56.100 0.128 0.000 0.861 40 R CB 1.608 31.941 30.300 0.054 0.000 1.171 40 R HN 0.853 nan 8.270 nan 0.000 0.445 41 S N 4.230 120.015 115.700 0.141 0.000 2.510 41 S HA 0.114 4.585 4.470 0.001 0.000 0.279 41 S C 1.197 175.698 174.600 -0.166 0.000 1.284 41 S CA -0.499 57.607 58.200 -0.157 0.000 1.059 41 S CB 0.479 63.627 63.200 -0.086 0.000 0.901 41 S HN 0.677 nan 8.310 nan 0.000 0.491 42 L N 4.475 125.535 121.223 -0.272 0.000 2.599 42 L HA 0.041 4.382 4.340 0.001 0.000 0.230 42 L C 1.934 178.730 176.870 -0.122 0.000 1.141 42 L CA 0.343 55.092 54.840 -0.152 0.000 0.877 42 L CB -0.661 41.316 42.059 -0.137 0.000 1.009 42 L HN 0.673 nan 8.230 nan 0.000 0.447 43 T N -1.522 112.943 114.554 -0.148 0.000 2.925 43 T HA -0.074 4.276 4.350 0.001 0.000 0.245 43 T C 1.940 176.633 174.700 -0.012 0.000 1.025 43 T CA 1.636 63.704 62.100 -0.054 0.000 1.149 43 T CB 0.119 68.980 68.868 -0.012 0.000 0.866 43 T HN 0.438 nan 8.240 nan 0.000 0.437 44 T N -1.485 113.063 114.554 -0.010 0.000 3.015 44 T HA 0.404 4.755 4.350 0.001 0.000 0.250 44 T C 1.919 176.633 174.700 0.024 0.000 1.057 44 T CA 1.022 63.138 62.100 0.028 0.000 1.066 44 T CB 0.031 68.936 68.868 0.061 0.000 0.959 44 T HN 0.508 nan 8.240 nan 0.000 0.488 45 G N 1.329 110.136 108.800 0.011 0.000 2.179 45 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 45 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 45 G C -0.078 174.844 174.900 0.038 0.000 0.977 45 G CA 0.138 45.248 45.100 0.018 0.000 0.641 45 G HN 0.598 nan 8.290 nan 0.000 0.533 46 E N 1.032 121.268 120.200 0.059 0.000 2.383 46 E HA 0.446 4.797 4.350 0.001 0.000 0.264 46 E C 0.195 176.848 176.600 0.089 0.000 1.050 46 E CA 0.309 56.755 56.400 0.078 0.000 0.896 46 E CB 0.888 30.648 29.700 0.100 0.000 0.982 46 E HN 0.212 nan 8.360 nan 0.000 0.424 47 T N 1.015 115.611 114.554 0.071 0.000 2.824 47 T HA 0.701 5.052 4.350 0.001 0.000 0.280 47 T C 0.127 174.861 174.700 0.056 0.000 0.995 47 T CA -0.448 61.680 62.100 0.047 0.000 1.009 47 T CB 1.581 70.459 68.868 0.017 0.000 0.955 47 T HN 0.591 nan 8.240 nan 0.000 0.452 48 G N 1.286 110.094 108.800 0.013 0.000 2.341 48 G HA2 0.471 4.432 3.960 0.001 0.000 0.299 48 G HA3 0.471 4.432 3.960 0.001 0.000 0.299 48 G C -2.251 172.607 174.900 -0.069 0.000 1.274 48 G CA -0.801 44.333 45.100 0.057 0.000 0.853 48 G HN 0.523 nan 8.290 nan 0.000 0.493 49 Y N 0.153 120.542 120.300 0.148 0.000 2.361 49 Y HA 0.700 5.251 4.550 0.001 0.000 0.332 49 Y C 0.872 176.854 175.900 0.137 0.000 1.101 49 Y CA -0.443 57.764 58.100 0.178 0.000 1.137 49 Y CB 1.793 40.426 38.460 0.288 0.000 1.207 49 Y HN 0.606 nan 8.280 nan 0.000 0.463 50 I N 1.031 121.600 120.570 -0.001 0.000 2.722 50 I HA 0.569 4.740 4.170 0.001 0.000 0.295 50 I C -3.049 172.452 176.117 -1.027 0.000 1.161 50 I CA -2.968 58.065 61.300 -0.444 0.000 1.032 50 I CB 2.705 40.325 38.000 -0.633 0.000 1.244 50 I HN 0.249 nan 8.210 nan 0.000 0.421 51 P HA 0.072 nan 4.420 nan 0.000 0.270 51 P C 0.815 177.462 177.300 -1.089 0.000 1.242 51 P CA -0.023 61.905 63.100 -1.954 0.000 0.768 51 P CB 1.290 31.727 31.700 -2.106 0.000 0.820 52 S N 3.940 118.958 115.700 -1.137 0.000 2.400 52 S HA -0.207 4.263 4.470 0.001 0.000 0.232 52 S C 1.846 176.016 174.600 -0.718 0.000 1.025 52 S CA 0.767 58.172 58.200 -1.326 0.000 0.993 52 S CB -1.251 60.748 63.200 -2.002 0.000 0.808 52 S HN 0.475 nan 8.310 nan 0.000 0.478 53 I N -0.231 120.072 120.570 -0.445 0.000 2.567 53 I HA -0.111 4.059 4.170 0.001 0.000 0.257 53 I C 1.376 177.486 176.117 -0.013 0.000 1.184 53 I CA 1.111 62.307 61.300 -0.175 0.000 1.451 53 I CB -0.086 37.858 38.000 -0.093 0.000 1.089 53 I HN 0.214 nan 8.210 nan 0.000 0.441 54 Y N 0.778 120.957 120.300 -0.201 0.000 2.529 54 Y HA 0.202 4.754 4.550 0.004 0.000 0.290 54 Y C 0.518 176.387 175.900 -0.052 0.000 1.177 54 Y CA 0.293 58.433 58.100 0.067 0.000 1.305 54 Y CB -0.107 38.419 38.460 0.110 0.000 1.047 54 Y HN 0.031 nan 8.280 nan 0.000 0.522 55 L N -0.944 120.248 121.223 -0.052 0.000 2.319 55 L HA 0.872 5.212 4.340 0.001 0.000 0.267 55 L C -0.281 176.643 176.870 0.091 0.000 1.011 55 L CA -1.264 53.565 54.840 -0.019 0.000 0.818 55 L CB 1.761 43.761 42.059 -0.097 0.000 1.316 55 L HN -0.186 nan 8.230 nan 0.000 0.432 56 A N 1.157 124.077 122.820 0.168 0.000 2.539 56 A HA 0.876 5.197 4.320 0.001 0.000 0.296 56 A C -2.831 174.703 177.584 -0.085 0.000 1.073 56 A CA -1.664 50.439 52.037 0.109 0.000 0.700 56 A CB 1.718 20.707 19.000 -0.019 0.000 1.296 56 A HN 0.382 nan 8.150 nan 0.000 0.405 57 P HA 0.365 nan 4.420 nan 0.000 0.268 57 P C 0.277 177.357 177.300 -0.367 0.000 1.205 57 P CA 1.474 64.105 63.100 -0.783 0.000 0.771 57 P CB 0.554 31.916 31.700 -0.563 0.000 0.858 58 V N 0.000 119.714 119.914 -0.333 0.000 2.409 58 V HA 0.000 4.121 4.120 0.001 0.000 0.244 58 V CA 0.000 62.200 62.300 -0.168 0.000 1.235 58 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556