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 2drm_1_B DATA FIRST_RESID 2 DATA SEQUENCE GPGIQVKALY DYDAQTGDEL TFKEGDTIIV HQKDPAGWWE GELNGKRGWV DATA SEQUENCE PANYVQDI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.911 174.900 0.019 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 P HA 0.377 nan 4.420 nan 0.000 0.236 3 P C 0.738 178.107 177.300 0.115 0.000 1.177 3 P CA 1.694 64.855 63.100 0.101 0.000 0.773 3 P CB 0.655 32.429 31.700 0.123 0.000 0.878 4 G N 0.521 109.324 108.800 0.005 0.000 2.356 4 G HA2 0.283 4.242 3.960 -0.002 0.000 0.288 4 G HA3 0.283 4.242 3.960 -0.002 0.000 0.288 4 G C -1.358 173.491 174.900 -0.084 0.000 1.302 4 G CA -0.553 44.515 45.100 -0.054 0.000 0.887 4 G HN 0.301 nan 8.290 nan 0.000 0.521 5 I N -1.890 118.616 120.570 -0.108 0.000 2.577 5 I HA 0.698 4.867 4.170 -0.002 0.000 0.300 5 I C 0.100 176.162 176.117 -0.091 0.000 0.990 5 I CA -0.830 60.416 61.300 -0.090 0.000 1.283 5 I CB 1.318 39.261 38.000 -0.094 0.000 1.411 5 I HN 0.497 nan 8.210 nan 0.000 0.515 6 Q N 4.194 123.955 119.800 -0.065 0.000 2.267 6 Q HA 0.554 4.893 4.340 -0.002 0.000 0.255 6 Q C -0.608 175.367 176.000 -0.041 0.000 0.923 6 Q CA -0.738 55.030 55.803 -0.058 0.000 0.925 6 Q CB 2.198 30.908 28.738 -0.046 0.000 1.195 6 Q HN 0.704 nan 8.270 nan 0.000 0.417 7 V N -2.237 117.652 119.914 -0.041 0.000 3.040 7 V HA 0.937 5.056 4.120 -0.002 0.000 0.312 7 V C -0.822 175.237 176.094 -0.058 0.000 1.115 7 V CA -0.992 61.293 62.300 -0.025 0.000 0.998 7 V CB 1.402 33.240 31.823 0.026 0.000 1.042 7 V HN 0.679 nan 8.190 nan 0.000 0.433 8 K N 1.552 121.916 120.400 -0.060 0.000 2.182 8 K HA 0.926 5.245 4.320 -0.002 0.000 0.262 8 K C 0.103 176.637 176.600 -0.110 0.000 0.957 8 K CA -0.450 55.790 56.287 -0.078 0.000 0.842 8 K CB 1.425 33.888 32.500 -0.062 0.000 1.099 8 K HN 2.223 nan 8.250 nan 0.000 0.438 9 A N 2.107 124.852 122.820 -0.125 0.000 2.454 9 A HA 0.463 4.781 4.320 -0.002 0.000 0.260 9 A C 1.015 178.548 177.584 -0.085 0.000 1.106 9 A CA -0.361 51.620 52.037 -0.094 0.000 0.780 9 A CB -0.264 18.740 19.000 0.006 0.000 1.044 9 A HN 0.830 nan 8.150 nan 0.000 0.498 10 L N 1.598 122.674 121.223 -0.245 0.000 2.375 10 L HA 0.114 4.453 4.340 -0.002 0.000 0.215 10 L C -0.373 176.008 176.870 -0.815 0.000 1.108 10 L CA 0.641 55.091 54.840 -0.649 0.000 0.830 10 L CB -0.367 41.034 42.059 -1.096 0.000 0.959 10 L HN 0.790 nan 8.230 nan 0.000 0.457 11 Y N -2.419 117.946 120.300 0.108 0.000 2.588 11 Y HA 0.355 4.905 4.550 0.000 0.000 0.343 11 Y C -0.538 175.549 175.900 0.313 0.000 1.065 11 Y CA -1.935 56.224 58.100 0.099 0.000 1.038 11 Y CB 0.543 38.909 38.460 -0.156 0.000 1.297 11 Y HN -0.233 nan 8.280 nan 0.000 0.467 12 D N 0.870 121.488 120.400 0.364 0.000 2.414 12 D HA 0.104 4.743 4.640 -0.002 0.000 0.242 12 D C -1.267 175.166 176.300 0.222 0.000 1.129 12 D CA 0.672 54.811 54.000 0.231 0.000 0.885 12 D CB 0.552 41.425 40.800 0.121 0.000 1.198 12 D HN 0.496 nan 8.370 nan 0.000 0.437 13 Y N 1.128 121.206 120.300 -0.371 0.000 2.386 13 Y HA 0.217 4.765 4.550 -0.003 0.000 0.334 13 Y C -1.452 174.186 175.900 -0.437 0.000 1.002 13 Y CA -0.934 56.868 58.100 -0.497 0.000 1.068 13 Y CB 1.526 39.382 38.460 -1.007 0.000 1.203 13 Y HN 0.150 nan 8.280 nan 0.000 0.443 14 D N 5.016 124.839 120.400 -0.962 0.000 2.303 14 D HA 0.451 5.089 4.640 -0.002 0.000 0.236 14 D C -0.434 175.353 176.300 -0.854 0.000 1.068 14 D CA -0.133 53.479 54.000 -0.646 0.000 0.830 14 D CB 1.750 42.331 40.800 -0.364 0.000 1.109 14 D HN 0.796 nan 8.370 nan 0.000 0.496 15 A N 2.618 125.194 122.820 -0.407 0.000 2.567 15 A HA -0.048 4.271 4.320 -0.002 0.000 0.240 15 A C 1.075 178.576 177.584 -0.139 0.000 1.053 15 A CA 0.401 52.365 52.037 -0.122 0.000 0.755 15 A CB 0.386 19.413 19.000 0.045 0.000 0.978 15 A HN 0.411 nan 8.150 nan 0.000 0.507 16 Q N 0.586 120.357 119.800 -0.048 0.000 2.402 16 Q HA 0.092 4.431 4.340 -0.002 0.000 0.231 16 Q C 0.971 176.954 176.000 -0.029 0.000 0.888 16 Q CA 1.433 57.210 55.803 -0.044 0.000 0.938 16 Q CB 0.365 29.100 28.738 -0.005 0.000 1.086 16 Q HN 1.012 nan 8.270 nan 0.000 0.543 17 T N -3.497 111.044 114.554 -0.021 0.000 2.742 17 T HA 0.668 5.017 4.350 -0.002 0.000 0.282 17 T C 0.351 175.053 174.700 0.003 0.000 1.025 17 T CA -0.518 61.559 62.100 -0.039 0.000 1.020 17 T CB 1.354 70.157 68.868 -0.108 0.000 1.317 17 T HN 0.061 nan 8.240 nan 0.000 0.538 18 G N 0.241 109.045 108.800 0.008 0.000 2.340 18 G HA2 0.404 4.362 3.960 -0.002 0.000 0.245 18 G HA3 0.404 4.362 3.960 -0.002 0.000 0.245 18 G C -0.059 174.911 174.900 0.116 0.000 1.294 18 G CA 0.116 45.245 45.100 0.048 0.000 0.896 18 G HN 0.907 nan 8.290 nan 0.000 0.522 19 D N 0.153 120.621 120.400 0.114 0.000 3.076 19 D HA -0.140 4.499 4.640 -0.002 0.000 0.218 19 D C 0.589 177.024 176.300 0.226 0.000 1.156 19 D CA 1.555 55.634 54.000 0.132 0.000 0.921 19 D CB -0.914 39.954 40.800 0.114 0.000 1.113 19 D HN 0.738 nan 8.370 nan 0.000 0.418 20 E N -0.183 120.163 120.200 0.244 0.000 2.313 20 E HA 0.439 4.788 4.350 -0.002 0.000 0.272 20 E C 0.586 177.370 176.600 0.307 0.000 1.038 20 E CA -0.599 56.007 56.400 0.343 0.000 0.863 20 E CB 1.178 31.083 29.700 0.342 0.000 1.060 20 E HN 0.178 nan 8.360 nan 0.000 0.402 21 L N 1.797 123.258 121.223 0.396 0.000 2.371 21 L HA 0.223 4.562 4.340 -0.002 0.000 0.272 21 L C 0.374 177.483 176.870 0.398 0.000 1.124 21 L CA -0.234 54.832 54.840 0.377 0.000 0.816 21 L CB 0.999 43.322 42.059 0.439 0.000 1.129 21 L HN 0.481 nan 8.230 nan 0.000 0.448 22 T N 3.141 117.841 114.554 0.243 0.000 2.837 22 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 22 T C -0.561 174.274 174.700 0.226 0.000 0.984 22 T CA -0.160 61.993 62.100 0.088 0.000 1.049 22 T CB 0.647 69.524 68.868 0.015 0.000 0.947 22 T HN 0.395 nan 8.240 nan 0.000 0.472 23 F N -0.265 119.792 119.950 0.179 0.000 2.711 23 F HA 0.762 5.288 4.527 -0.001 0.000 0.313 23 F C -1.018 174.874 175.800 0.154 0.000 1.141 23 F CA -1.503 56.589 58.000 0.153 0.000 0.941 23 F CB 1.331 40.429 39.000 0.163 0.000 1.349 23 F HN 0.195 nan 8.300 nan 0.000 0.464 24 K N 0.459 121.101 120.400 0.402 0.000 2.267 24 K HA 0.262 4.580 4.320 -0.002 0.000 0.246 24 K C -0.948 175.842 176.600 0.317 0.000 0.954 24 K CA -1.059 55.392 56.287 0.273 0.000 0.824 24 K CB 2.290 34.884 32.500 0.156 0.000 1.167 24 K HN 0.836 nan 8.250 nan 0.000 0.431 25 E N 0.359 120.700 120.200 0.234 0.000 2.608 25 E HA -0.112 4.237 4.350 -0.002 0.000 0.259 25 E C 0.500 177.155 176.600 0.091 0.000 0.951 25 E CA 1.386 57.873 56.400 0.145 0.000 0.945 25 E CB 0.081 29.831 29.700 0.084 0.000 0.916 25 E HN 0.796 nan 8.360 nan 0.000 0.477 26 G N 4.193 113.022 108.800 0.047 0.000 2.213 26 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.236 26 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.236 26 G C 0.010 174.926 174.900 0.027 0.000 0.991 26 G CA 0.083 45.196 45.100 0.022 0.000 0.629 26 G HN 0.663 nan 8.290 nan 0.000 0.517 27 D N 1.538 121.973 120.400 0.059 0.000 2.443 27 D HA 0.403 5.042 4.640 -0.002 0.000 0.239 27 D C 0.379 176.665 176.300 -0.023 0.000 1.136 27 D CA 0.897 54.921 54.000 0.041 0.000 0.879 27 D CB 0.877 41.737 40.800 0.100 0.000 1.195 27 D HN 0.117 nan 8.370 nan 0.000 0.443 28 T N 3.139 117.680 114.554 -0.022 0.000 2.744 28 T HA 0.456 4.805 4.350 -0.002 0.000 0.291 28 T C 0.470 175.134 174.700 -0.059 0.000 0.957 28 T CA -0.389 61.684 62.100 -0.045 0.000 1.002 28 T CB 0.463 69.313 68.868 -0.029 0.000 0.919 28 T HN 0.155 nan 8.240 nan 0.000 0.468 29 I N 3.567 124.080 120.570 -0.095 0.000 2.474 29 I HA 0.451 4.620 4.170 -0.002 0.000 0.294 29 I C -0.101 175.951 176.117 -0.108 0.000 1.005 29 I CA -0.968 60.268 61.300 -0.106 0.000 1.113 29 I CB 1.859 39.755 38.000 -0.173 0.000 1.289 29 I HN 0.462 nan 8.210 nan 0.000 0.436 30 I N 6.150 126.634 120.570 -0.144 0.000 2.352 30 I HA 0.177 4.346 4.170 -0.002 0.000 0.290 30 I C -0.321 175.603 176.117 -0.323 0.000 1.036 30 I CA -0.555 60.602 61.300 -0.240 0.000 1.336 30 I CB 1.147 38.961 38.000 -0.310 0.000 1.407 30 I HN 0.191 nan 8.210 nan 0.000 0.497 31 V N 7.122 126.894 119.914 -0.236 0.000 2.334 31 V HA 0.107 4.226 4.120 -0.002 0.000 0.267 31 V C 1.055 177.010 176.094 -0.233 0.000 1.040 31 V CA -0.369 61.828 62.300 -0.173 0.000 0.866 31 V CB 0.487 32.264 31.823 -0.076 0.000 1.019 31 V HN 0.683 nan 8.190 nan 0.000 0.468 32 H N 2.553 121.596 119.070 -0.045 0.000 2.363 32 H HA 0.136 4.691 4.556 -0.002 0.000 0.301 32 H C 0.348 175.622 175.328 -0.091 0.000 1.074 32 H CA 0.897 56.907 56.048 -0.063 0.000 1.354 32 H CB 0.568 30.297 29.762 -0.055 0.000 1.397 32 H HN 0.519 nan 8.280 nan 0.000 0.516 33 Q N 0.313 120.122 119.800 0.015 0.000 2.315 33 Q HA 0.285 4.624 4.340 -0.002 0.000 0.273 33 Q C -0.530 175.331 176.000 -0.231 0.000 1.053 33 Q CA -0.426 55.333 55.803 -0.072 0.000 0.817 33 Q CB 2.489 31.237 28.738 0.016 0.000 1.326 33 Q HN 0.148 nan 8.270 nan 0.000 0.423 34 K N 1.965 122.082 120.400 -0.471 0.000 2.363 34 K HA 0.220 4.538 4.320 -0.002 0.000 0.240 34 K C -0.926 175.524 176.600 -0.250 0.000 1.169 34 K CA -0.235 55.433 56.287 -1.030 0.000 1.131 34 K CB 0.111 31.902 32.500 -1.181 0.000 1.771 34 K HN 0.466 nan 8.250 nan 0.000 0.380 35 D N 3.207 123.700 120.400 0.154 0.000 2.423 35 D HA 0.016 4.655 4.640 -0.002 0.000 0.238 35 D C -2.057 174.457 176.300 0.356 0.000 1.142 35 D CA -0.833 53.352 54.000 0.308 0.000 0.884 35 D CB 0.286 41.378 40.800 0.486 0.000 1.199 35 D HN 0.207 nan 8.370 nan 0.000 0.438 36 P HA 0.200 nan 4.420 nan 0.000 0.272 36 P C -0.269 177.136 177.300 0.175 0.000 1.223 36 P CA -0.182 63.034 63.100 0.193 0.000 0.784 36 P CB 1.180 32.954 31.700 0.124 0.000 0.923 37 A N 0.942 123.842 122.820 0.134 0.000 3.778 37 A HA 0.139 4.458 4.320 -0.002 0.000 0.213 37 A C 1.246 178.894 177.584 0.108 0.000 1.221 37 A CA 1.005 53.099 52.037 0.094 0.000 1.485 37 A CB -2.293 16.740 19.000 0.055 0.000 0.976 37 A HN 1.188 nan 8.150 nan 0.000 0.821 38 G N -3.396 105.423 108.800 0.031 0.000 2.195 38 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.246 38 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.246 38 G C -0.188 174.367 174.900 -0.576 0.000 0.984 38 G CA 0.623 45.571 45.100 -0.252 0.000 0.633 38 G HN 1.549 nan 8.290 nan 0.000 0.525 39 W N -0.068 121.140 121.300 -0.153 0.000 2.600 39 W HA 0.768 5.425 4.660 -0.004 0.000 0.325 39 W C -0.547 176.225 176.519 0.422 0.000 1.034 39 W CA -1.300 56.011 57.345 -0.056 0.000 1.226 39 W CB 0.902 30.183 29.460 -0.298 0.000 1.379 39 W HN 0.054 nan 8.180 nan 0.000 0.466 40 W N 1.670 123.259 121.300 0.481 0.000 2.578 40 W HA 0.397 5.057 4.660 0.000 0.000 0.346 40 W C 0.046 176.818 176.519 0.421 0.000 1.075 40 W CA -1.905 55.683 57.345 0.404 0.000 1.233 40 W CB 0.811 30.372 29.460 0.168 0.000 1.358 40 W HN 0.259 nan 8.180 nan 0.000 0.574 41 E N 1.067 121.520 120.200 0.422 0.000 2.129 41 E HA 0.433 4.782 4.350 -0.002 0.000 0.283 41 E C 0.484 177.174 176.600 0.150 0.000 1.080 41 E CA 0.015 56.467 56.400 0.087 0.000 0.867 41 E CB 0.594 30.272 29.700 -0.038 0.000 1.056 41 E HN 0.489 nan 8.360 nan 0.000 0.404 42 G N 2.649 111.529 108.800 0.133 0.000 2.685 42 G HA2 0.475 4.434 3.960 -0.002 0.000 0.298 42 G HA3 0.475 4.434 3.960 -0.002 0.000 0.298 42 G C -1.101 173.847 174.900 0.079 0.000 1.277 42 G CA -0.431 44.711 45.100 0.071 0.000 0.986 42 G HN 0.451 nan 8.290 nan 0.000 0.487 43 E N -1.010 119.189 120.200 -0.002 0.000 2.290 43 E HA 0.546 4.895 4.350 -0.002 0.000 0.274 43 E C -2.183 174.432 176.600 0.026 0.000 0.889 43 E CA -0.697 55.739 56.400 0.059 0.000 0.760 43 E CB 2.446 32.242 29.700 0.160 0.000 1.206 43 E HN 0.376 nan 8.360 nan 0.000 0.419 44 L N 4.348 125.608 121.223 0.062 0.000 2.526 44 L HA 0.454 4.793 4.340 -0.002 0.000 0.263 44 L C -1.288 175.625 176.870 0.072 0.000 0.943 44 L CA -0.216 54.661 54.840 0.061 0.000 0.859 44 L CB 1.800 43.912 42.059 0.087 0.000 1.313 44 L HN 0.690 nan 8.230 nan 0.000 0.406 45 N N 3.916 122.651 118.700 0.057 0.000 2.727 45 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 45 N C 0.903 176.443 175.510 0.050 0.000 1.048 45 N CA 1.690 54.772 53.050 0.054 0.000 0.714 45 N CB -1.250 37.276 38.487 0.065 0.000 0.959 45 N HN 1.451 nan 8.380 nan 0.000 0.544 46 G N -1.158 107.670 108.800 0.047 0.000 2.148 46 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 46 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 46 G C -0.036 174.889 174.900 0.042 0.000 0.981 46 G CA 0.875 45.999 45.100 0.040 0.000 0.670 46 G HN 0.713 nan 8.290 nan 0.000 0.528 47 K N 0.022 120.455 120.400 0.055 0.000 2.345 47 K HA 0.632 4.951 4.320 -0.002 0.000 0.255 47 K C 0.153 176.791 176.600 0.062 0.000 0.934 47 K CA -1.005 55.314 56.287 0.054 0.000 0.801 47 K CB 1.025 33.565 32.500 0.066 0.000 1.137 47 K HN 0.184 nan 8.250 nan 0.000 0.424 48 R N 1.649 122.171 120.500 0.037 0.000 2.407 48 R HA 0.600 4.939 4.340 -0.002 0.000 0.303 48 R C -0.333 175.955 176.300 -0.019 0.000 0.981 48 R CA -0.545 55.571 56.100 0.026 0.000 0.905 48 R CB 1.848 32.138 30.300 -0.017 0.000 1.099 48 R HN 0.874 nan 8.270 nan 0.000 0.459 49 G N 1.520 110.302 108.800 -0.030 0.000 2.430 49 G HA2 0.213 4.172 3.960 -0.002 0.000 0.300 49 G HA3 0.213 4.172 3.960 -0.002 0.000 0.300 49 G C -1.891 173.001 174.900 -0.013 0.000 1.330 49 G CA -0.991 44.059 45.100 -0.085 0.000 0.813 49 G HN 0.470 nan 8.290 nan 0.000 0.487 50 W N 0.288 121.715 121.300 0.213 0.000 2.218 50 W HA 0.490 5.151 4.660 0.001 0.000 0.326 50 W C 0.542 177.308 176.519 0.411 0.000 1.276 50 W CA -0.412 57.120 57.345 0.311 0.000 1.210 50 W CB 1.660 31.274 29.460 0.258 0.000 1.143 50 W HN 0.409 nan 8.180 nan 0.000 0.563 51 V N 1.435 121.756 119.914 0.678 0.000 2.656 51 V HA 0.577 4.696 4.120 -0.002 0.000 0.307 51 V C -2.533 173.545 176.094 -0.027 0.000 1.051 51 V CA -3.395 59.130 62.300 0.376 0.000 0.893 51 V CB 1.601 33.538 31.823 0.190 0.000 0.999 51 V HN 0.310 nan 8.190 nan 0.000 0.426 52 P HA 0.268 nan 4.420 nan 0.000 0.276 52 P C 0.679 177.497 177.300 -0.803 0.000 1.253 52 P CA 0.167 62.437 63.100 -1.382 0.000 0.766 52 P CB 1.597 32.238 31.700 -1.765 0.000 0.845 53 A N 4.712 126.919 122.820 -1.021 0.000 2.015 53 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 53 A C 1.633 178.785 177.584 -0.720 0.000 1.163 53 A CA 1.395 52.638 52.037 -1.323 0.000 0.646 53 A CB -1.048 16.713 19.000 -2.065 0.000 0.806 53 A HN 0.631 nan 8.150 nan 0.000 0.448 54 N N -1.718 116.732 118.700 -0.417 0.000 2.521 54 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 54 N C 0.524 176.098 175.510 0.107 0.000 1.146 54 N CA 0.609 53.576 53.050 -0.138 0.000 0.893 54 N CB -0.525 37.897 38.487 -0.109 0.000 0.975 54 N HN 0.472 nan 8.380 nan 0.000 0.451 55 Y N 0.546 120.781 120.300 -0.109 0.000 2.457 55 Y HA 0.255 4.803 4.550 -0.003 0.000 0.263 55 Y C 0.928 176.843 175.900 0.024 0.000 1.164 55 Y CA -0.663 57.545 58.100 0.180 0.000 1.274 55 Y CB 0.401 39.019 38.460 0.263 0.000 1.097 55 Y HN 0.032 nan 8.280 nan 0.000 0.523 56 V N -1.598 118.325 119.914 0.015 0.000 2.914 56 V HA 0.624 4.743 4.120 -0.002 0.000 0.314 56 V C -0.880 175.198 176.094 -0.027 0.000 1.084 56 V CA -1.110 61.160 62.300 -0.050 0.000 0.963 56 V CB 2.267 34.057 31.823 -0.056 0.000 1.025 56 V HN -0.006 nan 8.190 nan 0.000 0.432 57 Q N 1.089 120.871 119.800 -0.030 0.000 2.337 57 Q HA 0.433 4.772 4.340 -0.002 0.000 0.270 57 Q C -1.333 174.676 176.000 0.015 0.000 1.043 57 Q CA -0.623 55.176 55.803 -0.007 0.000 0.794 57 Q CB 1.942 30.650 28.738 -0.049 0.000 1.281 57 Q HN 0.908 nan 8.270 nan 0.000 0.446 58 D N 3.651 124.078 120.400 0.045 0.000 2.458 58 D HA 0.193 4.832 4.640 -0.002 0.000 0.243 58 D C -0.022 176.279 176.300 0.001 0.000 1.146 58 D CA 0.599 54.616 54.000 0.029 0.000 0.877 58 D CB 0.404 41.223 40.800 0.032 0.000 1.176 58 D HN 0.500 nan 8.370 nan 0.000 0.461 59 I N 0.000 120.563 120.570 -0.011 0.000 2.984 59 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 59 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 59 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494