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 3cam_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATGIVKWFND AKGFGFITPD EGGEDLFAHF SAINXEGFKT LKEGQRVSFD DATA SEQUENCE VTTGPKGKQA ANIQAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 T N -1.170 113.392 114.554 0.014 0.000 2.887 3 T HA 1.012 5.362 4.350 0.000 0.000 0.292 3 T C 0.077 174.794 174.700 0.029 0.000 1.087 3 T CA -0.076 62.034 62.100 0.015 0.000 1.009 3 T CB 1.720 70.593 68.868 0.008 0.000 1.203 3 T HN 2.600 nan 8.240 nan 0.000 0.518 4 G N -0.087 108.733 108.800 0.034 0.000 2.356 4 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 4 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 4 G C -1.885 173.048 174.900 0.054 0.000 1.423 4 G CA -0.985 44.144 45.100 0.048 0.000 0.806 4 G HN 0.919 nan 8.290 nan 0.000 0.527 5 I N 0.564 121.173 120.570 0.066 0.000 2.412 5 I HA 0.334 4.504 4.170 0.000 0.000 0.296 5 I C 0.345 176.516 176.117 0.091 0.000 0.987 5 I CA -1.084 60.259 61.300 0.071 0.000 1.180 5 I CB 2.013 40.054 38.000 0.069 0.000 1.340 5 I HN 0.162 nan 8.210 nan 0.000 0.455 6 V N 6.959 126.925 119.914 0.086 0.000 2.425 6 V HA -0.034 4.086 4.120 0.000 0.000 0.276 6 V C 1.331 177.511 176.094 0.144 0.000 1.017 6 V CA 0.290 62.651 62.300 0.103 0.000 1.062 6 V CB 0.483 32.343 31.823 0.061 0.000 0.997 6 V HN 0.797 nan 8.190 nan 0.000 0.476 7 K N 5.742 126.264 120.400 0.203 0.000 2.044 7 K HA 0.008 4.328 4.320 0.000 0.000 0.204 7 K C 0.384 177.213 176.600 0.382 0.000 1.049 7 K CA 0.914 57.362 56.287 0.267 0.000 0.945 7 K CB 0.388 33.083 32.500 0.325 0.000 0.724 7 K HN 0.811 nan 8.250 nan 0.000 0.440 8 W N -1.428 119.984 121.300 0.187 0.000 3.153 8 W HA 0.448 5.108 4.660 0.000 0.000 0.316 8 W C -2.531 174.155 176.519 0.280 0.000 1.255 8 W CA -1.174 56.283 57.345 0.186 0.000 1.192 8 W CB 0.306 29.846 29.460 0.132 0.000 1.400 8 W HN -0.105 nan 8.180 nan 0.000 0.568 9 F N 4.054 123.912 119.950 -0.154 0.000 2.670 9 F HA 0.269 4.797 4.527 0.001 0.000 0.332 9 F C -1.153 174.493 175.800 -0.258 0.000 1.179 9 F CA -0.556 57.174 58.000 -0.450 0.000 1.076 9 F CB 1.348 40.194 39.000 -0.257 0.000 1.322 9 F HN 0.428 nan 8.300 nan 0.000 0.515 10 N N 3.437 121.726 118.700 -0.685 0.000 2.419 10 N HA 0.268 5.009 4.740 0.000 0.000 0.277 10 N C -0.417 174.866 175.510 -0.379 0.000 1.006 10 N CA -0.569 52.298 53.050 -0.304 0.000 0.923 10 N CB 1.319 39.687 38.487 -0.199 0.000 1.140 10 N HN 0.401 nan 8.380 nan 0.000 0.488 11 D N 2.187 122.542 120.400 -0.076 0.000 2.347 11 D HA -0.002 4.638 4.640 0.000 0.000 0.215 11 D C 1.699 177.898 176.300 -0.167 0.000 0.976 11 D CA 0.432 54.398 54.000 -0.057 0.000 0.884 11 D CB -0.092 40.699 40.800 -0.015 0.000 0.915 11 D HN 0.713 nan 8.370 nan 0.000 0.526 12 A N 2.084 124.800 122.820 -0.174 0.000 1.828 12 A HA -0.199 4.122 4.320 0.000 0.000 0.215 12 A C 1.973 179.455 177.584 -0.170 0.000 1.203 12 A CA 1.791 53.740 52.037 -0.146 0.000 0.614 12 A CB -0.367 18.567 19.000 -0.109 0.000 0.844 12 A HN 0.272 nan 8.150 nan 0.000 0.445 13 K N -1.414 118.849 120.400 -0.228 0.000 2.393 13 K HA 0.269 4.590 4.320 0.000 0.000 0.193 13 K C 0.802 177.314 176.600 -0.147 0.000 1.026 13 K CA 0.920 57.123 56.287 -0.140 0.000 1.064 13 K CB -0.160 32.289 32.500 -0.085 0.000 0.833 13 K HN 1.252 nan 8.250 nan 0.000 0.521 14 G N 1.987 110.547 108.800 -0.399 0.000 2.248 14 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 14 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 14 G C -0.328 174.339 174.900 -0.389 0.000 1.085 14 G CA 0.297 45.164 45.100 -0.387 0.000 0.845 14 G HN 0.526 nan 8.290 nan 0.000 0.494 15 F N -2.067 117.343 119.950 -0.899 0.000 2.715 15 F HA 0.956 5.483 4.527 -0.000 0.000 0.318 15 F C 0.403 175.122 175.800 -1.801 0.000 1.141 15 F CA -1.137 56.160 58.000 -1.172 0.000 0.950 15 F CB 0.842 39.356 39.000 -0.811 0.000 1.374 15 F HN 0.720 nan 8.300 nan 0.000 0.477 16 G N -0.314 107.924 108.800 -0.936 0.000 2.753 16 G HA2 0.641 4.601 3.960 0.000 0.000 0.303 16 G HA3 0.641 4.601 3.960 0.000 0.000 0.303 16 G C -2.507 171.996 174.900 -0.662 0.000 1.242 16 G CA -0.888 43.685 45.100 -0.879 0.000 0.810 16 G HN 0.554 nan 8.290 nan 0.000 0.515 17 F N -0.046 119.635 119.950 -0.449 0.000 2.547 17 F HA 0.618 5.145 4.527 0.000 0.000 0.316 17 F C 0.051 175.865 175.800 0.023 0.000 1.121 17 F CA -0.580 57.365 58.000 -0.091 0.000 0.911 17 F CB 2.354 41.440 39.000 0.143 0.000 1.179 17 F HN 0.153 nan 8.300 nan 0.000 0.443 18 I N 2.544 123.224 120.570 0.184 0.000 2.336 18 I HA 0.279 4.450 4.170 0.000 0.000 0.292 18 I C -0.205 176.022 176.117 0.183 0.000 0.991 18 I CA -0.475 60.918 61.300 0.155 0.000 1.227 18 I CB 1.674 39.729 38.000 0.093 0.000 1.366 18 I HN 0.510 nan 8.210 nan 0.000 0.466 19 T N 7.988 122.640 114.554 0.164 0.000 2.737 19 T HA 0.225 4.576 4.350 0.000 0.000 0.296 19 T C -2.303 172.458 174.700 0.101 0.000 0.922 19 T CA -1.068 61.114 62.100 0.136 0.000 1.079 19 T CB 0.411 69.352 68.868 0.121 0.000 0.892 19 T HN 0.364 nan 8.240 nan 0.000 0.514 20 P HA 0.146 nan 4.420 nan 0.000 0.275 20 P C 0.457 177.791 177.300 0.056 0.000 1.227 20 P CA -0.331 62.810 63.100 0.068 0.000 0.781 20 P CB 0.948 32.687 31.700 0.064 0.000 0.906 21 D N 2.987 123.414 120.400 0.046 0.000 2.091 21 D HA -0.192 4.448 4.640 0.000 0.000 0.199 21 D C 0.606 176.926 176.300 0.033 0.000 0.980 21 D CA 1.456 55.479 54.000 0.038 0.000 0.831 21 D CB -0.946 39.873 40.800 0.032 0.000 0.987 21 D HN 0.526 nan 8.370 nan 0.000 0.460 22 E N 0.841 121.059 120.200 0.030 0.000 2.594 22 E HA 0.428 4.779 4.350 0.000 0.000 0.300 22 E C 0.845 177.462 176.600 0.028 0.000 1.568 22 E CA -0.140 56.276 56.400 0.026 0.000 1.811 22 E CB -0.446 29.267 29.700 0.021 0.000 1.458 22 E HN 0.409 nan 8.360 nan 0.000 0.470 23 G N -0.460 108.359 108.800 0.032 0.000 2.860 23 G HA2 0.210 4.170 3.960 0.000 0.000 0.553 23 G HA3 0.210 4.170 3.960 0.000 0.000 0.553 23 G C 0.382 175.306 174.900 0.040 0.000 1.439 23 G CA -0.475 44.645 45.100 0.034 0.000 0.879 23 G HN 1.459 nan 8.290 nan 0.000 0.545 24 G N -0.989 107.836 108.800 0.042 0.000 2.422 24 G HA2 0.452 4.412 3.960 0.000 0.000 0.607 24 G HA3 0.452 4.412 3.960 0.000 0.000 0.607 24 G C -0.517 174.418 174.900 0.059 0.000 1.270 24 G CA 0.507 45.636 45.100 0.047 0.000 0.992 24 G HN 1.536 nan 8.290 nan 0.000 0.499 25 E N 0.448 120.688 120.200 0.068 0.000 2.283 25 E HA 0.507 4.858 4.350 0.000 0.000 0.271 25 E C -0.428 176.245 176.600 0.122 0.000 1.031 25 E CA -0.669 55.783 56.400 0.087 0.000 0.868 25 E CB 0.787 30.537 29.700 0.083 0.000 1.094 25 E HN 0.463 nan 8.360 nan 0.000 0.401 26 D N 1.127 121.623 120.400 0.160 0.000 2.472 26 D HA 0.091 4.732 4.640 0.000 0.000 0.237 26 D C -0.744 175.735 176.300 0.299 0.000 1.141 26 D CA 0.186 54.333 54.000 0.246 0.000 0.875 26 D CB 0.403 41.387 40.800 0.307 0.000 1.192 26 D HN 0.128 nan 8.370 nan 0.000 0.450 27 L N 2.399 123.779 121.223 0.263 0.000 2.317 27 L HA 0.362 4.703 4.340 0.000 0.000 0.281 27 L C -0.056 176.844 176.870 0.049 0.000 1.024 27 L CA -0.840 54.102 54.840 0.170 0.000 0.810 27 L CB 0.847 42.965 42.059 0.098 0.000 1.240 27 L HN 0.269 nan 8.230 nan 0.000 0.427 28 F N 2.844 122.627 119.950 -0.279 0.000 2.456 28 F HA 0.565 5.092 4.527 0.001 0.000 0.358 28 F C 0.189 175.779 175.800 -0.350 0.000 1.095 28 F CA -0.290 57.295 58.000 -0.692 0.000 1.216 28 F CB 0.633 39.258 39.000 -0.626 0.000 1.125 28 F HN 0.516 nan 8.300 nan 0.000 0.549 29 A N 6.553 128.872 122.820 -0.835 0.000 2.410 29 A HA 0.263 4.583 4.320 0.000 0.000 0.289 29 A C -1.118 176.246 177.584 -0.367 0.000 1.200 29 A CA -0.553 51.267 52.037 -0.361 0.000 0.751 29 A CB 0.069 18.999 19.000 -0.116 0.000 1.161 29 A HN 0.920 nan 8.150 nan 0.000 0.459 30 H N 2.769 121.689 119.070 -0.250 0.000 2.562 30 H HA 0.260 4.816 4.556 0.000 0.000 0.352 30 H C 1.051 176.467 175.328 0.147 0.000 1.125 30 H CA 0.218 56.266 56.048 -0.001 0.000 1.379 30 H CB 0.697 30.538 29.762 0.130 0.000 1.464 30 H HN 0.734 nan 8.280 nan 0.000 0.563 31 F N 2.258 122.014 119.950 -0.323 0.000 2.161 31 F HA -0.213 4.314 4.527 0.000 0.000 0.300 31 F C 2.340 178.110 175.800 -0.050 0.000 1.089 31 F CA 1.028 58.958 58.000 -0.118 0.000 1.282 31 F CB -0.615 38.323 39.000 -0.103 0.000 1.010 31 F HN 0.406 nan 8.300 nan 0.000 0.485 32 S N 0.980 116.103 115.700 -0.962 0.000 2.469 32 S HA -0.045 4.425 4.470 0.000 0.000 0.238 32 S C 1.966 176.483 174.600 -0.139 0.000 0.998 32 S CA 0.540 58.410 58.200 -0.550 0.000 0.957 32 S CB -0.974 62.026 63.200 -0.335 0.000 0.764 32 S HN 0.579 nan 8.310 nan 0.000 0.514 33 A N 0.820 123.628 122.820 -0.021 0.000 2.209 33 A HA 0.363 4.683 4.320 0.000 0.000 0.212 33 A C 0.905 178.513 177.584 0.040 0.000 1.158 33 A CA -0.008 52.045 52.037 0.028 0.000 0.742 33 A CB -0.622 18.419 19.000 0.068 0.000 0.790 33 A HN 0.628 nan 8.150 nan 0.000 0.472 34 I N 1.570 122.162 120.570 0.036 0.000 2.598 34 I HA -0.017 4.153 4.170 0.000 0.000 0.284 34 I C 0.652 176.838 176.117 0.116 0.000 1.140 34 I CA -0.270 61.099 61.300 0.115 0.000 1.420 34 I CB 0.262 38.302 38.000 0.067 0.000 1.387 34 I HN 0.291 nan 8.210 nan 0.000 0.553 38 G N -0.441 108.322 108.800 -0.061 0.000 2.679 38 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 38 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 38 G C 0.532 175.096 174.900 -0.561 0.000 1.137 38 G CA 0.485 45.399 45.100 -0.310 0.000 0.787 38 G HN 0.140 nan 8.290 nan 0.000 0.534 39 F N -0.480 119.463 119.950 -0.011 0.000 2.775 39 F HA 0.352 4.879 4.527 0.000 0.000 0.313 39 F C 1.517 177.313 175.800 -0.008 0.000 1.121 39 F CA -0.484 57.509 58.000 -0.011 0.000 1.206 39 F CB 0.937 39.927 39.000 -0.016 0.000 1.052 39 F HN -0.144 nan 8.300 nan 0.000 0.524 40 K N -0.094 120.369 120.400 0.104 0.000 2.432 40 K HA 0.098 4.419 4.320 0.000 0.000 0.196 40 K C 1.031 177.657 176.600 0.042 0.000 1.038 40 K CA 0.474 56.801 56.287 0.067 0.000 0.986 40 K CB 0.018 32.540 32.500 0.038 0.000 0.782 40 K HN 0.179 nan 8.250 nan 0.000 0.485 41 T N -0.120 114.451 114.554 0.028 0.000 2.926 41 T HA 0.572 4.923 4.350 0.000 0.000 0.289 41 T C -0.875 173.842 174.700 0.029 0.000 1.054 41 T CA -0.756 61.353 62.100 0.016 0.000 1.015 41 T CB 1.062 69.925 68.868 -0.008 0.000 1.167 41 T HN -0.104 nan 8.240 nan 0.000 0.526 42 L N 2.626 123.862 121.223 0.021 0.000 2.334 42 L HA 0.632 4.972 4.340 0.000 0.000 0.275 42 L C -0.069 176.808 176.870 0.012 0.000 1.036 42 L CA -1.058 53.799 54.840 0.029 0.000 0.807 42 L CB 1.536 43.610 42.059 0.024 0.000 1.231 42 L HN 0.460 nan 8.230 nan 0.000 0.438 43 K N 1.794 122.206 120.400 0.019 0.000 2.259 43 K HA 0.272 4.592 4.320 0.000 0.000 0.249 43 K C -0.790 175.818 176.600 0.014 0.000 0.942 43 K CA -0.731 55.560 56.287 0.006 0.000 0.816 43 K CB 2.109 34.606 32.500 -0.005 0.000 1.155 43 K HN 0.498 nan 8.250 nan 0.000 0.428 44 E N 0.182 120.386 120.200 0.007 0.000 2.415 44 E HA 0.173 4.523 4.350 0.000 0.000 0.260 44 E C 0.643 177.252 176.600 0.016 0.000 1.016 44 E CA 1.098 57.504 56.400 0.010 0.000 0.924 44 E CB 0.007 29.710 29.700 0.005 0.000 0.961 44 E HN 0.755 nan 8.360 nan 0.000 0.459 45 G N 3.592 112.405 108.800 0.022 0.000 2.234 45 G HA2 -0.336 3.625 3.960 0.000 0.000 0.235 45 G HA3 -0.336 3.625 3.960 0.000 0.000 0.235 45 G C 0.237 175.158 174.900 0.035 0.000 0.997 45 G CA 0.211 45.327 45.100 0.026 0.000 0.623 45 G HN 0.627 nan 8.290 nan 0.000 0.514 46 Q N 0.963 120.787 119.800 0.040 0.000 2.289 46 Q HA 0.406 4.747 4.340 0.000 0.000 0.273 46 Q C 0.569 176.604 176.000 0.059 0.000 1.029 46 Q CA -0.354 55.480 55.803 0.052 0.000 0.896 46 Q CB 0.317 29.091 28.738 0.061 0.000 1.182 46 Q HN 0.458 nan 8.270 nan 0.000 0.385 47 R N 3.046 123.578 120.500 0.053 0.000 2.298 47 R HA 0.331 4.671 4.340 0.000 0.000 0.310 47 R C -0.854 175.481 176.300 0.057 0.000 1.068 47 R CA -0.282 55.849 56.100 0.052 0.000 0.957 47 R CB 0.584 30.902 30.300 0.031 0.000 1.003 47 R HN 0.521 nan 8.270 nan 0.000 0.454 48 V N 0.614 120.581 119.914 0.089 0.000 3.007 48 V HA 0.679 4.800 4.120 0.000 0.000 0.311 48 V C -0.521 175.609 176.094 0.061 0.000 1.120 48 V CA -0.947 61.418 62.300 0.109 0.000 0.980 48 V CB 1.920 33.860 31.823 0.194 0.000 1.033 48 V HN 0.831 nan 8.190 nan 0.000 0.429 49 S N 2.590 118.286 115.700 -0.008 0.000 2.578 49 S HA 0.992 5.462 4.470 0.000 0.000 0.301 49 S C -0.789 173.769 174.600 -0.070 0.000 1.091 49 S CA -0.534 57.534 58.200 -0.220 0.000 1.032 49 S CB 1.531 64.630 63.200 -0.169 0.000 1.064 49 S HN 1.941 nan 8.310 nan 0.000 0.508 50 F N -1.469 118.475 119.950 -0.011 0.000 2.744 50 F HA 0.581 5.108 4.527 0.001 0.000 0.311 50 F C -1.354 174.441 175.800 -0.008 0.000 1.144 50 F CA -1.243 56.752 58.000 -0.009 0.000 0.938 50 F CB 0.186 39.182 39.000 -0.006 0.000 1.292 50 F HN 0.345 nan 8.300 nan 0.000 0.444 51 D N 1.424 121.975 120.400 0.252 0.000 2.339 51 D HA 0.497 5.138 4.640 0.000 0.000 0.245 51 D C -0.516 175.948 176.300 0.274 0.000 1.115 51 D CA -0.116 53.993 54.000 0.182 0.000 0.917 51 D CB 2.085 42.943 40.800 0.097 0.000 1.192 51 D HN 0.442 nan 8.370 nan 0.000 0.428 52 V N 0.926 120.958 119.914 0.196 0.000 2.459 52 V HA 0.635 4.755 4.120 0.000 0.000 0.295 52 V C 0.356 176.492 176.094 0.071 0.000 1.029 52 V CA -0.411 61.979 62.300 0.150 0.000 0.874 52 V CB 1.718 33.641 31.823 0.167 0.000 0.985 52 V HN 0.707 nan 8.190 nan 0.000 0.438 53 T N 1.754 116.330 114.554 0.036 0.000 2.932 53 T HA 0.386 4.736 4.350 0.000 0.000 0.318 53 T C -0.643 174.059 174.700 0.004 0.000 1.265 53 T CA -0.376 61.735 62.100 0.019 0.000 1.036 53 T CB 1.994 70.872 68.868 0.016 0.000 1.209 53 T HN 0.547 nan 8.240 nan 0.000 0.484 54 T N 3.441 117.997 114.554 0.004 0.000 2.727 54 T HA 0.610 4.960 4.350 0.000 0.000 0.298 54 T C 0.676 175.373 174.700 -0.005 0.000 0.942 54 T CA -0.072 62.026 62.100 -0.002 0.000 0.997 54 T CB 0.425 69.294 68.868 0.000 0.000 0.917 54 T HN 0.879 nan 8.240 nan 0.000 0.487 55 G N 3.584 112.378 108.800 -0.011 0.000 2.938 55 G HA2 0.512 4.472 3.960 0.000 0.000 0.258 55 G HA3 0.512 4.472 3.960 0.000 0.000 0.258 55 G C -1.722 173.171 174.900 -0.011 0.000 1.356 55 G CA -1.455 43.638 45.100 -0.011 0.000 1.052 55 G HN 0.306 nan 8.290 nan 0.000 0.550 56 P HA -0.045 nan 4.420 nan 0.000 0.215 56 P C 1.449 178.742 177.300 -0.013 0.000 1.153 56 P CA 1.064 64.158 63.100 -0.010 0.000 0.853 56 P CB 0.254 31.948 31.700 -0.010 0.000 0.788 57 K N -0.564 119.826 120.400 -0.017 0.000 2.551 57 K HA 0.208 4.528 4.320 0.000 0.000 0.192 57 K C 1.347 177.935 176.600 -0.021 0.000 1.027 57 K CA 0.803 57.078 56.287 -0.019 0.000 1.059 57 K CB -0.574 31.911 32.500 -0.025 0.000 0.831 57 K HN 0.274 nan 8.250 nan 0.000 0.508 58 G N 1.477 110.266 108.800 -0.018 0.000 2.464 58 G HA2 -0.260 3.701 3.960 0.000 0.000 0.216 58 G HA3 -0.260 3.701 3.960 0.000 0.000 0.216 58 G C -0.911 173.977 174.900 -0.020 0.000 1.186 58 G CA -0.481 44.609 45.100 -0.016 0.000 1.010 58 G HN 0.192 nan 8.290 nan 0.000 0.585 59 K N 2.031 122.418 120.400 -0.021 0.000 2.383 59 K HA 0.359 4.679 4.320 0.000 0.000 0.286 59 K C 0.482 177.052 176.600 -0.050 0.000 1.051 59 K CA 0.629 56.902 56.287 -0.024 0.000 0.974 59 K CB -0.044 32.447 32.500 -0.015 0.000 0.968 59 K HN 0.760 nan 8.250 nan 0.000 0.475 60 Q N 2.229 121.993 119.800 -0.059 0.000 2.456 60 Q HA 0.546 4.887 4.340 0.000 0.000 0.283 60 Q C -1.513 174.402 176.000 -0.142 0.000 1.084 60 Q CA -1.177 54.565 55.803 -0.103 0.000 0.801 60 Q CB 1.586 30.279 28.738 -0.076 0.000 1.434 60 Q HN 0.491 nan 8.270 nan 0.000 0.419 61 A N 0.981 123.647 122.820 -0.256 0.000 2.347 61 A HA 0.654 4.974 4.320 0.000 0.000 0.287 61 A C -0.301 177.213 177.584 -0.117 0.000 1.199 61 A CA 0.140 51.961 52.037 -0.360 0.000 0.851 61 A CB 0.015 18.592 19.000 -0.705 0.000 1.118 61 A HN 0.774 nan 8.150 nan 0.000 0.525 62 A N 2.754 125.577 122.820 0.005 0.000 2.288 62 A HA 0.667 4.987 4.320 0.000 0.000 0.328 62 A C 0.828 178.465 177.584 0.088 0.000 1.123 62 A CA -0.314 51.745 52.037 0.036 0.000 0.861 62 A CB 0.216 19.237 19.000 0.036 0.000 1.272 62 A HN 1.280 nan 8.150 nan 0.000 0.490 63 N N -0.615 118.120 118.700 0.059 0.000 2.714 63 N HA -0.148 4.592 4.740 0.000 0.000 0.252 63 N C -0.676 174.886 175.510 0.086 0.000 1.014 63 N CA 0.208 53.294 53.050 0.060 0.000 0.735 63 N CB -0.798 37.721 38.487 0.052 0.000 0.924 63 N HN 0.591 nan 8.380 nan 0.000 0.540 64 I N 1.444 122.069 120.570 0.091 0.000 2.556 64 I HA -0.002 4.168 4.170 0.000 0.000 0.284 64 I C 0.736 176.896 176.117 0.071 0.000 1.114 64 I CA 0.585 61.959 61.300 0.125 0.000 1.418 64 I CB 0.884 38.944 38.000 0.101 0.000 1.394 64 I HN 0.216 nan 8.210 nan 0.000 0.552 65 Q N 4.066 123.904 119.800 0.063 0.000 2.495 65 Q HA 0.661 5.001 4.340 0.000 0.000 0.287 65 Q C -0.808 175.190 176.000 -0.004 0.000 1.078 65 Q CA -1.114 54.692 55.803 0.004 0.000 0.793 65 Q CB 2.169 30.893 28.738 -0.024 0.000 1.459 65 Q HN 0.756 nan 8.270 nan 0.000 0.422 66 A N 0.679 123.468 122.820 -0.051 0.000 2.511 66 A HA 0.582 4.903 4.320 0.000 0.000 0.242 66 A C -0.478 177.070 177.584 -0.059 0.000 1.069 66 A CA 0.643 52.644 52.037 -0.059 0.000 0.763 66 A CB -0.024 18.896 19.000 -0.134 0.000 1.001 66 A HN 0.686 nan 8.150 nan 0.000 0.498 67 A N 0.000 122.798 122.820 -0.037 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 67 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486