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_A 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 3.956 3.960 -0.007 0.000 0.244 2 G C 0.000 174.912 174.900 0.020 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 P HA 0.379 nan 4.420 nan 0.000 0.236 3 P C 0.743 178.121 177.300 0.131 0.000 1.177 3 P CA 1.725 64.891 63.100 0.110 0.000 0.773 3 P CB 0.661 32.443 31.700 0.136 0.000 0.878 4 G N 0.554 109.363 108.800 0.015 0.000 2.362 4 G HA2 0.258 4.214 3.960 -0.007 0.000 0.288 4 G HA3 0.258 4.214 3.960 -0.007 0.000 0.288 4 G C -1.298 173.554 174.900 -0.080 0.000 1.305 4 G CA -0.544 44.527 45.100 -0.047 0.000 0.910 4 G HN 0.305 nan 8.290 nan 0.000 0.518 5 I N -1.986 118.521 120.570 -0.106 0.000 2.577 5 I HA 0.707 4.873 4.170 -0.007 0.000 0.300 5 I C 0.108 176.173 176.117 -0.088 0.000 0.990 5 I CA -0.878 60.369 61.300 -0.088 0.000 1.283 5 I CB 1.346 39.291 38.000 -0.092 0.000 1.411 5 I HN 0.497 nan 8.210 nan 0.000 0.515 6 Q N 3.981 123.743 119.800 -0.062 0.000 2.256 6 Q HA 0.565 4.900 4.340 -0.007 0.000 0.254 6 Q C -0.661 175.316 176.000 -0.039 0.000 0.916 6 Q CA -0.770 55.000 55.803 -0.056 0.000 0.932 6 Q CB 2.291 31.002 28.738 -0.044 0.000 1.207 6 Q HN 0.705 nan 8.270 nan 0.000 0.426 7 V N -2.275 117.614 119.914 -0.041 0.000 3.040 7 V HA 0.929 5.045 4.120 -0.007 0.000 0.312 7 V C -0.788 175.270 176.094 -0.060 0.000 1.115 7 V CA -1.005 61.279 62.300 -0.027 0.000 0.998 7 V CB 1.390 33.226 31.823 0.021 0.000 1.042 7 V HN 0.685 nan 8.190 nan 0.000 0.433 8 K N 1.615 121.978 120.400 -0.062 0.000 2.206 8 K HA 0.922 5.238 4.320 -0.007 0.000 0.264 8 K C 0.129 176.664 176.600 -0.109 0.000 0.967 8 K CA -0.424 55.816 56.287 -0.077 0.000 0.844 8 K CB 1.378 33.840 32.500 -0.062 0.000 1.099 8 K HN 2.220 nan 8.250 nan 0.000 0.441 9 A N 2.160 124.910 122.820 -0.117 0.000 2.492 9 A HA 0.451 4.767 4.320 -0.007 0.000 0.254 9 A C 1.034 178.565 177.584 -0.088 0.000 1.091 9 A CA -0.350 51.642 52.037 -0.076 0.000 0.768 9 A CB -0.257 18.778 19.000 0.058 0.000 1.028 9 A HN 0.836 nan 8.150 nan 0.000 0.498 10 L N 1.603 122.668 121.223 -0.265 0.000 2.375 10 L HA 0.110 4.446 4.340 -0.007 0.000 0.215 10 L C -0.346 176.031 176.870 -0.822 0.000 1.108 10 L CA 0.661 55.096 54.840 -0.676 0.000 0.830 10 L CB -0.363 41.005 42.059 -1.152 0.000 0.959 10 L HN 0.793 nan 8.230 nan 0.000 0.457 11 Y N -2.403 117.965 120.300 0.113 0.000 2.615 11 Y HA 0.353 4.905 4.550 0.003 0.000 0.341 11 Y C -0.553 175.534 175.900 0.313 0.000 1.089 11 Y CA -1.870 56.293 58.100 0.105 0.000 1.049 11 Y CB 0.610 38.982 38.460 -0.146 0.000 1.296 11 Y HN -0.234 nan 8.280 nan 0.000 0.470 12 D N 0.809 121.426 120.400 0.362 0.000 2.382 12 D HA 0.122 4.758 4.640 -0.007 0.000 0.245 12 D C -1.294 175.128 176.300 0.203 0.000 1.120 12 D CA 0.582 54.715 54.000 0.221 0.000 0.890 12 D CB 0.659 41.529 40.800 0.116 0.000 1.201 12 D HN 0.486 nan 8.370 nan 0.000 0.433 13 Y N 1.140 121.195 120.300 -0.409 0.000 2.386 13 Y HA 0.204 4.747 4.550 -0.012 0.000 0.334 13 Y C -1.451 174.172 175.900 -0.462 0.000 1.002 13 Y CA -0.903 56.872 58.100 -0.543 0.000 1.068 13 Y CB 1.500 39.308 38.460 -1.086 0.000 1.203 13 Y HN 0.185 nan 8.280 nan 0.000 0.443 14 D N 5.259 125.069 120.400 -0.983 0.000 2.303 14 D HA 0.440 5.076 4.640 -0.007 0.000 0.236 14 D C -0.397 175.371 176.300 -0.887 0.000 1.068 14 D CA -0.243 53.355 54.000 -0.670 0.000 0.830 14 D CB 1.877 42.450 40.800 -0.378 0.000 1.109 14 D HN 0.807 nan 8.370 nan 0.000 0.496 15 A N 2.458 125.018 122.820 -0.434 0.000 2.567 15 A HA -0.056 4.260 4.320 -0.007 0.000 0.240 15 A C 1.051 178.546 177.584 -0.148 0.000 1.053 15 A CA 0.395 52.346 52.037 -0.144 0.000 0.755 15 A CB 0.439 19.459 19.000 0.033 0.000 0.978 15 A HN 0.426 nan 8.150 nan 0.000 0.507 16 Q N 0.500 120.269 119.800 -0.052 0.000 2.402 16 Q HA 0.100 4.436 4.340 -0.007 0.000 0.231 16 Q C 0.885 176.868 176.000 -0.029 0.000 0.888 16 Q CA 1.439 57.215 55.803 -0.045 0.000 0.938 16 Q CB 0.403 29.138 28.738 -0.004 0.000 1.086 16 Q HN 1.008 nan 8.270 nan 0.000 0.543 17 T N -3.411 111.130 114.554 -0.022 0.000 2.831 17 T HA 0.657 5.003 4.350 -0.007 0.000 0.287 17 T C 0.327 175.028 174.700 0.001 0.000 1.070 17 T CA -0.476 61.599 62.100 -0.042 0.000 1.010 17 T CB 1.560 70.359 68.868 -0.114 0.000 1.264 17 T HN 0.089 nan 8.240 nan 0.000 0.532 18 G N 0.537 109.341 108.800 0.007 0.000 2.178 18 G HA2 0.353 4.309 3.960 -0.007 0.000 0.244 18 G HA3 0.353 4.309 3.960 -0.007 0.000 0.244 18 G C 0.061 175.035 174.900 0.123 0.000 1.213 18 G CA 0.332 45.462 45.100 0.051 0.000 0.912 18 G HN 0.957 nan 8.290 nan 0.000 0.474 19 D N 0.293 120.763 120.400 0.117 0.000 3.076 19 D HA -0.141 4.495 4.640 -0.007 0.000 0.218 19 D C 0.628 177.061 176.300 0.221 0.000 1.156 19 D CA 1.640 55.719 54.000 0.132 0.000 0.921 19 D CB -0.941 39.923 40.800 0.108 0.000 1.113 19 D HN 0.757 nan 8.370 nan 0.000 0.418 20 E N -0.233 120.114 120.200 0.244 0.000 2.313 20 E HA 0.448 4.794 4.350 -0.007 0.000 0.272 20 E C 0.595 177.379 176.600 0.308 0.000 1.038 20 E CA -0.590 56.017 56.400 0.344 0.000 0.863 20 E CB 1.144 31.049 29.700 0.342 0.000 1.060 20 E HN 0.174 nan 8.360 nan 0.000 0.402 21 L N 1.624 123.089 121.223 0.403 0.000 2.375 21 L HA 0.246 4.582 4.340 -0.007 0.000 0.271 21 L C 0.353 177.467 176.870 0.407 0.000 1.107 21 L CA -0.291 54.778 54.840 0.382 0.000 0.806 21 L CB 1.054 43.376 42.059 0.438 0.000 1.146 21 L HN 0.469 nan 8.230 nan 0.000 0.447 22 T N 2.931 117.634 114.554 0.249 0.000 2.837 22 T HA 0.652 4.998 4.350 -0.007 0.000 0.285 22 T C -0.582 174.256 174.700 0.230 0.000 0.984 22 T CA -0.182 61.971 62.100 0.089 0.000 1.049 22 T CB 0.669 69.543 68.868 0.011 0.000 0.947 22 T HN 0.396 nan 8.240 nan 0.000 0.472 23 F N -0.216 119.837 119.950 0.171 0.000 2.711 23 F HA 0.773 5.303 4.527 0.005 0.000 0.313 23 F C -0.971 174.919 175.800 0.149 0.000 1.141 23 F CA -1.513 56.576 58.000 0.148 0.000 0.941 23 F CB 1.336 40.432 39.000 0.159 0.000 1.349 23 F HN 0.195 nan 8.300 nan 0.000 0.464 24 K N 0.389 121.022 120.400 0.389 0.000 2.281 24 K HA 0.276 4.592 4.320 -0.007 0.000 0.242 24 K C -1.004 175.784 176.600 0.314 0.000 0.971 24 K CA -1.072 55.374 56.287 0.265 0.000 0.834 24 K CB 2.271 34.863 32.500 0.152 0.000 1.181 24 K HN 0.833 nan 8.250 nan 0.000 0.435 25 E N 0.287 120.624 120.200 0.230 0.000 2.529 25 E HA -0.084 4.262 4.350 -0.007 0.000 0.259 25 E C 0.513 177.168 176.600 0.091 0.000 0.966 25 E CA 1.314 57.801 56.400 0.144 0.000 0.937 25 E CB 0.070 29.821 29.700 0.086 0.000 0.923 25 E HN 0.772 nan 8.360 nan 0.000 0.468 26 G N 4.097 112.925 108.800 0.047 0.000 2.213 26 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.236 26 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.236 26 G C -0.022 174.896 174.900 0.030 0.000 0.991 26 G CA 0.095 45.209 45.100 0.024 0.000 0.629 26 G HN 0.668 nan 8.290 nan 0.000 0.517 27 D N 1.527 121.964 120.400 0.063 0.000 2.414 27 D HA 0.417 5.052 4.640 -0.007 0.000 0.242 27 D C 0.411 176.699 176.300 -0.019 0.000 1.129 27 D CA 0.841 54.868 54.000 0.046 0.000 0.885 27 D CB 0.904 41.768 40.800 0.107 0.000 1.198 27 D HN 0.114 nan 8.370 nan 0.000 0.437 28 T N 3.126 117.668 114.554 -0.020 0.000 2.744 28 T HA 0.459 4.805 4.350 -0.007 0.000 0.291 28 T C 0.482 175.146 174.700 -0.060 0.000 0.957 28 T CA -0.374 61.699 62.100 -0.044 0.000 1.002 28 T CB 0.488 69.339 68.868 -0.028 0.000 0.919 28 T HN 0.158 nan 8.240 nan 0.000 0.468 29 I N 3.484 123.995 120.570 -0.097 0.000 2.474 29 I HA 0.455 4.621 4.170 -0.007 0.000 0.294 29 I C -0.167 175.883 176.117 -0.111 0.000 1.005 29 I CA -1.005 60.228 61.300 -0.112 0.000 1.113 29 I CB 1.928 39.816 38.000 -0.186 0.000 1.289 29 I HN 0.465 nan 8.210 nan 0.000 0.436 30 I N 6.076 126.559 120.570 -0.145 0.000 2.352 30 I HA 0.186 4.352 4.170 -0.007 0.000 0.290 30 I C -0.329 175.593 176.117 -0.326 0.000 1.036 30 I CA -0.571 60.586 61.300 -0.238 0.000 1.336 30 I CB 1.156 38.974 38.000 -0.303 0.000 1.407 30 I HN 0.182 nan 8.210 nan 0.000 0.497 31 V N 7.049 126.820 119.914 -0.238 0.000 2.348 31 V HA 0.113 4.229 4.120 -0.007 0.000 0.270 31 V C 1.017 176.968 176.094 -0.239 0.000 1.037 31 V CA -0.369 61.825 62.300 -0.177 0.000 0.872 31 V CB 0.530 32.308 31.823 -0.074 0.000 1.002 31 V HN 0.683 nan 8.190 nan 0.000 0.464 32 H N 2.525 121.569 119.070 -0.044 0.000 2.372 32 H HA 0.158 4.716 4.556 0.003 0.000 0.301 32 H C 0.347 175.621 175.328 -0.090 0.000 1.065 32 H CA 0.864 56.875 56.048 -0.062 0.000 1.364 32 H CB 0.583 30.312 29.762 -0.054 0.000 1.406 32 H HN 0.519 nan 8.280 nan 0.000 0.521 33 Q N 0.352 120.163 119.800 0.018 0.000 2.315 33 Q HA 0.286 4.622 4.340 -0.007 0.000 0.273 33 Q C -0.524 175.341 176.000 -0.226 0.000 1.053 33 Q CA -0.430 55.332 55.803 -0.069 0.000 0.817 33 Q CB 2.501 31.250 28.738 0.019 0.000 1.326 33 Q HN 0.149 nan 8.270 nan 0.000 0.423 34 K N 1.934 122.056 120.400 -0.463 0.000 2.363 34 K HA 0.218 4.534 4.320 -0.007 0.000 0.240 34 K C -0.920 175.539 176.600 -0.235 0.000 1.169 34 K CA -0.223 55.463 56.287 -1.002 0.000 1.131 34 K CB 0.094 31.902 32.500 -1.154 0.000 1.771 34 K HN 0.465 nan 8.250 nan 0.000 0.380 35 D N 3.169 123.662 120.400 0.154 0.000 2.423 35 D HA 0.014 4.650 4.640 -0.007 0.000 0.238 35 D C -2.076 174.431 176.300 0.345 0.000 1.142 35 D CA -0.830 53.350 54.000 0.300 0.000 0.884 35 D CB 0.295 41.385 40.800 0.484 0.000 1.199 35 D HN 0.201 nan 8.370 nan 0.000 0.438 36 P HA 0.194 nan 4.420 nan 0.000 0.272 36 P C -0.261 177.145 177.300 0.177 0.000 1.223 36 P CA -0.159 63.055 63.100 0.189 0.000 0.784 36 P CB 1.175 32.949 31.700 0.122 0.000 0.923 37 A N 1.042 123.945 122.820 0.139 0.000 3.974 37 A HA 0.147 4.463 4.320 -0.007 0.000 0.197 37 A C 1.251 178.904 177.584 0.115 0.000 1.204 37 A CA 0.995 53.092 52.037 0.099 0.000 1.540 37 A CB -2.254 16.781 19.000 0.059 0.000 0.900 37 A HN 1.177 nan 8.150 nan 0.000 0.773 38 G N -3.352 105.475 108.800 0.046 0.000 2.195 38 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.246 38 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.246 38 G C -0.190 174.370 174.900 -0.568 0.000 0.984 38 G CA 0.584 45.543 45.100 -0.235 0.000 0.633 38 G HN 1.524 nan 8.290 nan 0.000 0.525 39 W N 0.077 121.296 121.300 -0.135 0.000 2.600 39 W HA 0.765 5.421 4.660 -0.008 0.000 0.325 39 W C -0.547 176.235 176.519 0.439 0.000 1.034 39 W CA -1.297 56.024 57.345 -0.039 0.000 1.226 39 W CB 0.874 30.164 29.460 -0.284 0.000 1.379 39 W HN 0.056 nan 8.180 nan 0.000 0.466 40 W N 1.780 123.359 121.300 0.466 0.000 2.516 40 W HA 0.389 5.038 4.660 -0.018 0.000 0.343 40 W C 0.098 176.872 176.519 0.425 0.000 1.094 40 W CA -1.873 55.709 57.345 0.394 0.000 1.250 40 W CB 0.755 30.310 29.460 0.160 0.000 1.308 40 W HN 0.262 nan 8.180 nan 0.000 0.588 41 E N 1.082 121.540 120.200 0.430 0.000 2.129 41 E HA 0.431 4.777 4.350 -0.007 0.000 0.283 41 E C 0.486 177.177 176.600 0.152 0.000 1.080 41 E CA 0.031 56.487 56.400 0.094 0.000 0.867 41 E CB 0.608 30.285 29.700 -0.037 0.000 1.056 41 E HN 0.495 nan 8.360 nan 0.000 0.404 42 G N 2.650 111.530 108.800 0.134 0.000 2.685 42 G HA2 0.482 4.438 3.960 -0.007 0.000 0.298 42 G HA3 0.482 4.438 3.960 -0.007 0.000 0.298 42 G C -1.133 173.810 174.900 0.071 0.000 1.277 42 G CA -0.439 44.699 45.100 0.063 0.000 0.986 42 G HN 0.456 nan 8.290 nan 0.000 0.487 43 E N -1.031 119.160 120.200 -0.014 0.000 2.304 43 E HA 0.549 4.895 4.350 -0.007 0.000 0.277 43 E C -2.209 174.404 176.600 0.022 0.000 0.898 43 E CA -0.703 55.729 56.400 0.054 0.000 0.764 43 E CB 2.442 32.237 29.700 0.157 0.000 1.216 43 E HN 0.397 nan 8.360 nan 0.000 0.419 44 L N 4.345 125.604 121.223 0.061 0.000 2.526 44 L HA 0.452 4.788 4.340 -0.007 0.000 0.263 44 L C -1.276 175.638 176.870 0.072 0.000 0.943 44 L CA -0.215 54.661 54.840 0.060 0.000 0.859 44 L CB 1.812 43.923 42.059 0.087 0.000 1.313 44 L HN 0.699 nan 8.230 nan 0.000 0.406 45 N N 3.934 122.669 118.700 0.058 0.000 2.727 45 N HA -0.185 4.551 4.740 -0.007 0.000 0.249 45 N C 0.911 176.451 175.510 0.050 0.000 1.048 45 N CA 1.711 54.794 53.050 0.054 0.000 0.714 45 N CB -1.231 37.295 38.487 0.065 0.000 0.959 45 N HN 1.453 nan 8.380 nan 0.000 0.544 46 G N -1.265 107.564 108.800 0.047 0.000 2.159 46 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.256 46 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.256 46 G C -0.031 174.894 174.900 0.042 0.000 0.977 46 G CA 0.834 45.958 45.100 0.041 0.000 0.652 46 G HN 0.706 nan 8.290 nan 0.000 0.531 47 K N -0.240 120.193 120.400 0.056 0.000 2.324 47 K HA 0.661 4.976 4.320 -0.007 0.000 0.253 47 K C -0.042 176.597 176.600 0.064 0.000 0.932 47 K CA -1.116 55.204 56.287 0.055 0.000 0.799 47 K CB 1.134 33.675 32.500 0.068 0.000 1.154 47 K HN 0.197 nan 8.250 nan 0.000 0.425 48 R N 1.898 122.422 120.500 0.040 0.000 2.407 48 R HA 0.641 4.976 4.340 -0.007 0.000 0.303 48 R C -0.762 175.530 176.300 -0.014 0.000 0.981 48 R CA -0.227 55.891 56.100 0.030 0.000 0.905 48 R CB 1.549 31.841 30.300 -0.014 0.000 1.099 48 R HN 0.822 nan 8.270 nan 0.000 0.459 49 G N 2.482 111.269 108.800 -0.021 0.000 2.430 49 G HA2 0.169 4.125 3.960 -0.007 0.000 0.300 49 G HA3 0.169 4.125 3.960 -0.007 0.000 0.300 49 G C -1.860 173.046 174.900 0.010 0.000 1.330 49 G CA -1.046 44.008 45.100 -0.077 0.000 0.813 49 G HN 0.522 nan 8.290 nan 0.000 0.487 50 W N -0.229 121.202 121.300 0.217 0.000 2.218 50 W HA 0.532 5.187 4.660 -0.008 0.000 0.326 50 W C 0.079 176.852 176.519 0.423 0.000 1.276 50 W CA -0.441 57.096 57.345 0.321 0.000 1.210 50 W CB 1.629 31.247 29.460 0.264 0.000 1.143 50 W HN 0.218 nan 8.180 nan 0.000 0.563 51 V N 4.655 124.976 119.914 0.678 0.000 2.588 51 V HA 0.344 4.460 4.120 -0.007 0.000 0.304 51 V C -2.058 174.002 176.094 -0.057 0.000 1.042 51 V CA -2.463 60.049 62.300 0.353 0.000 0.877 51 V CB 2.015 33.943 31.823 0.174 0.000 0.996 51 V HN 0.284 nan 8.190 nan 0.000 0.425 52 P HA 0.182 nan 4.420 nan 0.000 0.276 52 P C 0.428 177.239 177.300 -0.815 0.000 1.253 52 P CA -0.047 62.221 63.100 -1.387 0.000 0.766 52 P CB 1.405 32.071 31.700 -1.724 0.000 0.845 53 A N 4.727 126.923 122.820 -1.040 0.000 2.015 53 A HA -0.183 4.133 4.320 -0.007 0.000 0.219 53 A C 1.630 178.776 177.584 -0.731 0.000 1.163 53 A CA 1.384 52.611 52.037 -1.351 0.000 0.646 53 A CB -1.040 16.685 19.000 -2.125 0.000 0.806 53 A HN 0.631 nan 8.150 nan 0.000 0.448 54 N N -1.711 116.736 118.700 -0.421 0.000 2.521 54 N HA -0.066 4.670 4.740 -0.007 0.000 0.188 54 N C 0.535 176.100 175.510 0.091 0.000 1.146 54 N CA 0.581 53.544 53.050 -0.144 0.000 0.893 54 N CB -0.533 37.885 38.487 -0.114 0.000 0.975 54 N HN 0.471 nan 8.380 nan 0.000 0.451 55 Y N 0.584 120.815 120.300 -0.115 0.000 2.457 55 Y HA 0.244 4.786 4.550 -0.013 0.000 0.263 55 Y C 0.928 176.837 175.900 0.015 0.000 1.164 55 Y CA -0.609 57.592 58.100 0.168 0.000 1.274 55 Y CB 0.406 39.018 38.460 0.254 0.000 1.097 55 Y HN 0.035 nan 8.280 nan 0.000 0.523 56 V N -1.584 118.337 119.914 0.011 0.000 2.914 56 V HA 0.605 4.721 4.120 -0.007 0.000 0.314 56 V C -0.868 175.207 176.094 -0.033 0.000 1.084 56 V CA -1.103 61.164 62.300 -0.054 0.000 0.963 56 V CB 2.228 34.013 31.823 -0.062 0.000 1.025 56 V HN -0.004 nan 8.190 nan 0.000 0.432 57 Q N 1.301 121.078 119.800 -0.038 0.000 2.330 57 Q HA 0.426 4.762 4.340 -0.007 0.000 0.269 57 Q C -1.274 174.732 176.000 0.010 0.000 1.022 57 Q CA -0.637 55.158 55.803 -0.013 0.000 0.796 57 Q CB 1.853 30.558 28.738 -0.053 0.000 1.271 57 Q HN 0.910 nan 8.270 nan 0.000 0.450 58 D N 3.659 124.084 120.400 0.042 0.000 2.458 58 D HA 0.177 4.813 4.640 -0.007 0.000 0.243 58 D C 0.010 176.310 176.300 -0.000 0.000 1.146 58 D CA 0.590 54.606 54.000 0.027 0.000 0.877 58 D CB 0.397 41.217 40.800 0.032 0.000 1.176 58 D HN 0.499 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 4.166 4.170 -0.007 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