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 1hcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKETRYCAVC NDYASGYHYG VWSCEGCKAF FKRSIQGHND YMCPATNQCT DATA SEQUENCE IDKNRRKSCQ ACRLRKCYEV GMMK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.281 176.300 -0.032 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 2 K N 3.136 123.506 120.400 -0.049 0.000 2.379 2 K HA 0.142 4.462 4.320 0.000 0.000 0.284 2 K C 0.286 176.834 176.600 -0.086 0.000 1.044 2 K CA 0.247 56.492 56.287 -0.070 0.000 0.974 2 K CB 0.792 33.227 32.500 -0.109 0.000 0.962 2 K HN 0.448 nan 8.250 nan 0.000 0.474 3 E N 1.312 121.466 120.200 -0.076 0.000 2.140 3 E HA 0.001 4.351 4.350 0.000 0.000 0.191 3 E C 0.039 176.554 176.600 -0.141 0.000 0.973 3 E CA 0.630 56.981 56.400 -0.082 0.000 0.829 3 E CB 0.282 29.956 29.700 -0.043 0.000 0.781 3 E HN 0.418 nan 8.360 nan 0.000 0.466 4 T N 0.538 114.974 114.554 -0.197 0.000 2.883 4 T HA 0.448 4.798 4.350 0.000 0.000 0.301 4 T C -0.559 173.829 174.700 -0.521 0.000 1.158 4 T CA -0.991 60.904 62.100 -0.342 0.000 1.007 4 T CB 2.402 71.048 68.868 -0.370 0.000 1.186 4 T HN -0.110 nan 8.240 nan 0.000 0.499 5 R N 0.631 120.762 120.500 -0.615 0.000 2.532 5 R HA 0.615 4.955 4.340 0.000 0.000 0.295 5 R C -1.421 174.525 176.300 -0.589 0.000 0.968 5 R CA -0.629 55.060 56.100 -0.686 0.000 0.916 5 R CB 1.181 30.883 30.300 -0.998 0.000 1.124 5 R HN 0.630 nan 8.270 nan 0.000 0.463 6 Y N -0.757 119.501 120.300 -0.070 0.000 2.536 6 Y HA 0.223 4.773 4.550 0.000 0.000 0.347 6 Y C 0.296 176.245 175.900 0.081 0.000 1.000 6 Y CA -0.948 57.158 58.100 0.011 0.000 1.051 6 Y CB 1.479 39.913 38.460 -0.042 0.000 1.259 6 Y HN 0.584 nan 8.280 nan 0.000 0.468 7 C N 2.654 122.118 119.300 0.272 0.000 2.638 7 C HA 0.408 4.868 4.460 0.000 0.000 0.410 7 C C 1.675 176.756 174.990 0.151 0.000 1.404 7 C CA 0.217 59.358 59.018 0.205 0.000 1.651 7 C CB -1.348 26.480 27.740 0.146 0.000 2.495 7 C HN 0.997 nan 8.230 nan 0.000 0.606 8 A N 4.815 127.725 122.820 0.150 0.000 2.070 8 A HA -0.027 4.293 4.320 0.000 0.000 0.220 8 A C 1.841 179.449 177.584 0.041 0.000 1.159 8 A CA 2.209 54.305 52.037 0.099 0.000 0.656 8 A CB -0.295 18.762 19.000 0.094 0.000 0.800 8 A HN 0.900 nan 8.150 nan 0.000 0.453 9 V N -1.226 118.703 119.914 0.025 0.000 2.374 9 V HA -0.153 3.967 4.120 0.000 0.000 0.241 9 V C 2.388 178.462 176.094 -0.032 0.000 1.034 9 V CA 1.676 63.965 62.300 -0.018 0.000 1.037 9 V CB -0.518 31.280 31.823 -0.042 0.000 0.682 9 V HN 0.862 nan 8.190 nan 0.000 0.463 10 C N -1.969 117.317 119.300 -0.023 0.000 3.336 10 C HA 0.494 4.954 4.460 0.000 0.000 0.291 10 C C 1.041 175.999 174.990 -0.053 0.000 1.363 10 C CA -0.247 58.742 59.018 -0.049 0.000 1.737 10 C CB -1.160 26.547 27.740 -0.055 0.000 2.274 10 C HN 0.656 nan 8.230 nan 0.000 0.663 11 N N 1.068 119.753 118.700 -0.026 0.000 2.850 11 N HA -0.157 4.583 4.740 0.000 0.000 0.249 11 N C -0.655 174.804 175.510 -0.085 0.000 1.060 11 N CA 1.442 54.449 53.050 -0.072 0.000 0.825 11 N CB -1.221 37.169 38.487 -0.162 0.000 1.132 11 N HN 0.863 nan 8.380 nan 0.000 0.564 12 D N -0.878 119.515 120.400 -0.012 0.000 2.432 12 D HA 0.205 4.845 4.640 0.000 0.000 0.258 12 D C -0.143 176.214 176.300 0.096 0.000 1.146 12 D CA -0.288 53.685 54.000 -0.045 0.000 1.015 12 D CB 0.361 41.158 40.800 -0.004 0.000 1.107 12 D HN 0.045 nan 8.370 nan 0.000 0.529 13 Y N 0.170 120.614 120.300 0.240 0.000 2.895 13 Y HA 0.236 4.786 4.550 0.000 0.000 0.334 13 Y C 1.003 176.975 175.900 0.119 0.000 1.261 13 Y CA -0.040 58.141 58.100 0.135 0.000 1.560 13 Y CB -0.325 38.172 38.460 0.062 0.000 1.253 13 Y HN 0.267 nan 8.280 nan 0.000 0.582 14 A N 2.241 125.207 122.820 0.243 0.000 2.304 14 A HA 0.453 4.773 4.320 0.000 0.000 0.271 14 A C 0.954 178.729 177.584 0.318 0.000 1.091 14 A CA 0.120 52.341 52.037 0.306 0.000 0.812 14 A CB 0.334 19.570 19.000 0.394 0.000 1.056 14 A HN 0.848 nan 8.150 nan 0.000 0.489 15 S N 0.321 116.244 115.700 0.372 0.000 2.575 15 S HA 0.535 5.005 4.470 0.000 0.000 0.230 15 S C 0.808 175.606 174.600 0.331 0.000 1.062 15 S CA 0.670 59.065 58.200 0.325 0.000 0.913 15 S CB -0.006 63.379 63.200 0.307 0.000 0.837 15 S HN 1.892 nan 8.310 nan 0.000 0.487 16 G N -0.080 108.862 108.800 0.236 0.000 2.570 16 G HA2 0.466 4.426 3.960 0.000 0.000 0.310 16 G HA3 0.466 4.426 3.960 0.000 0.000 0.310 16 G C -2.330 172.122 174.900 -0.747 0.000 1.266 16 G CA -0.726 44.230 45.100 -0.239 0.000 0.825 16 G HN 0.216 nan 8.290 nan 0.000 0.483 17 Y N 1.847 121.407 120.300 -1.233 0.000 2.376 17 Y HA 0.641 5.191 4.550 0.000 0.000 0.326 17 Y C -0.627 174.748 175.900 -0.875 0.000 0.970 17 Y CA -0.778 56.652 58.100 -1.116 0.000 1.248 17 Y CB 0.639 38.388 38.460 -1.186 0.000 1.117 17 Y HN 0.461 nan 8.280 nan 0.000 0.476 18 H N 5.573 124.386 119.070 -0.427 0.000 2.538 18 H HA 0.222 4.778 4.556 0.000 0.000 0.353 18 H C -0.565 174.561 175.328 -0.336 0.000 1.109 18 H CA -0.811 55.017 56.048 -0.366 0.000 1.192 18 H CB 1.180 30.846 29.762 -0.161 0.000 1.555 18 H HN 0.834 nan 8.280 nan 0.000 0.518 19 Y N 0.836 121.073 120.300 -0.104 0.000 4.538 19 Y HA -0.268 4.282 4.550 0.000 0.000 0.225 19 Y C 1.585 177.318 175.900 -0.279 0.000 1.074 19 Y CA 1.630 59.644 58.100 -0.144 0.000 1.942 19 Y CB -1.700 36.649 38.460 -0.186 0.000 1.618 19 Y HN 1.149 nan 8.280 nan 0.000 0.642 20 G N -1.645 106.908 108.800 -0.411 0.000 2.141 20 G HA2 0.036 3.996 3.960 0.000 0.000 0.231 20 G HA3 0.036 3.996 3.960 0.000 0.000 0.231 20 G C -0.156 174.229 174.900 -0.858 0.000 0.984 20 G CA 0.165 44.934 45.100 -0.552 0.000 0.660 20 G HN 1.510 nan 8.290 nan 0.000 0.525 21 V N -4.675 114.656 119.914 -0.972 0.000 3.049 21 V HA 0.834 4.954 4.120 0.000 0.000 0.309 21 V C 0.118 175.893 176.094 -0.531 0.000 1.148 21 V CA -2.256 59.700 62.300 -0.574 0.000 0.990 21 V CB 1.173 32.886 31.823 -0.183 0.000 1.039 21 V HN 0.429 nan 8.190 nan 0.000 0.430 22 W N 2.273 123.533 121.300 -0.066 0.000 2.264 22 W HA 0.559 5.219 4.660 0.000 0.000 0.331 22 W C 0.923 177.454 176.519 0.021 0.000 1.364 22 W CA 1.746 59.120 57.345 0.049 0.000 1.253 22 W CB 0.958 30.494 29.460 0.128 0.000 1.215 22 W HN 1.070 nan 8.180 nan 0.000 0.561 23 S N 3.438 119.305 115.700 0.280 0.000 2.607 23 S HA 0.674 5.145 4.470 0.000 0.000 0.273 23 S C -0.276 174.538 174.600 0.357 0.000 1.148 23 S CA -1.159 57.218 58.200 0.295 0.000 0.833 23 S CB 0.246 63.576 63.200 0.217 0.000 1.130 23 S HN 0.736 nan 8.310 nan 0.000 0.470 24 C N 1.391 120.838 119.300 0.246 0.000 2.403 24 C HA 0.696 5.156 4.460 0.000 0.000 0.361 24 C C 1.877 176.960 174.990 0.155 0.000 1.274 24 C CA -0.445 58.699 59.018 0.210 0.000 2.433 24 C CB 0.140 27.972 27.740 0.153 0.000 2.323 24 C HN 0.956 nan 8.230 nan 0.000 0.614 25 E N 1.176 121.444 120.200 0.113 0.000 2.118 25 E HA -0.039 4.311 4.350 0.000 0.000 0.195 25 E C 2.235 178.867 176.600 0.052 0.000 0.992 25 E CA 1.916 58.337 56.400 0.035 0.000 0.804 25 E CB -0.892 28.834 29.700 0.045 0.000 0.741 25 E HN 1.017 nan 8.360 nan 0.000 0.458 26 G N 1.076 109.922 108.800 0.077 0.000 2.545 26 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 26 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 26 G C 1.923 176.897 174.900 0.123 0.000 1.218 26 G CA 1.398 46.549 45.100 0.086 0.000 0.787 26 G HN 0.372 nan 8.290 nan 0.000 0.571 27 C N 0.637 120.002 119.300 0.107 0.000 2.410 27 C HA 0.039 4.499 4.460 0.000 0.000 0.281 27 C C 2.680 177.794 174.990 0.207 0.000 1.318 27 C CA 0.979 60.083 59.018 0.143 0.000 1.776 27 C CB -0.804 26.980 27.740 0.073 0.000 1.942 27 C HN 0.627 nan 8.230 nan 0.000 0.508 28 K N 1.824 122.319 120.400 0.158 0.000 2.002 28 K HA -0.142 4.178 4.320 0.000 0.000 0.209 28 K C 2.205 178.937 176.600 0.220 0.000 1.048 28 K CA 1.804 58.208 56.287 0.194 0.000 0.930 28 K CB -0.374 32.069 32.500 -0.094 0.000 0.714 28 K HN 0.387 nan 8.250 nan 0.000 0.438 29 A N 0.925 123.827 122.820 0.138 0.000 1.898 29 A HA -0.136 4.184 4.320 0.000 0.000 0.216 29 A C 2.018 179.655 177.584 0.088 0.000 1.181 29 A CA 1.270 53.368 52.037 0.102 0.000 0.620 29 A CB -0.870 18.176 19.000 0.076 0.000 0.819 29 A HN 0.522 nan 8.150 nan 0.000 0.442 30 F N -0.421 119.555 119.950 0.043 0.000 2.043 30 F HA -0.251 4.276 4.527 0.000 0.000 0.297 30 F C 1.987 177.817 175.800 0.050 0.000 1.121 30 F CA 2.378 60.401 58.000 0.038 0.000 1.199 30 F CB -0.633 38.377 39.000 0.016 0.000 0.968 30 F HN 0.286 nan 8.300 nan 0.000 0.478 31 F N 1.329 121.219 119.950 -0.100 0.000 2.126 31 F HA -0.195 4.332 4.527 0.000 0.000 0.299 31 F C 2.571 178.122 175.800 -0.415 0.000 1.096 31 F CA 2.261 60.075 58.000 -0.310 0.000 1.255 31 F CB -0.814 37.974 39.000 -0.354 0.000 0.997 31 F HN 0.018 nan 8.300 nan 0.000 0.479 32 K N 0.422 120.698 120.400 -0.206 0.000 2.015 32 K HA -0.281 4.039 4.320 0.000 0.000 0.216 32 K C 2.284 178.711 176.600 -0.288 0.000 1.052 32 K CA 2.283 58.440 56.287 -0.216 0.000 0.937 32 K CB -0.347 32.175 32.500 0.037 0.000 0.719 32 K HN 0.244 nan 8.250 nan 0.000 0.446 33 R N 0.224 120.572 120.500 -0.252 0.000 2.105 33 R HA -0.086 4.254 4.340 0.000 0.000 0.239 33 R C 2.491 178.585 176.300 -0.343 0.000 1.135 33 R CA 1.780 57.729 56.100 -0.251 0.000 0.967 33 R CB -0.261 29.909 30.300 -0.216 0.000 0.861 33 R HN 0.265 nan 8.270 nan 0.000 0.442 34 S N 1.453 116.856 115.700 -0.495 0.000 2.402 34 S HA -0.068 4.402 4.470 0.000 0.000 0.229 34 S C 2.001 176.335 174.600 -0.442 0.000 1.021 34 S CA 1.209 59.128 58.200 -0.468 0.000 0.974 34 S CB -0.254 62.662 63.200 -0.474 0.000 0.800 34 S HN 0.472 nan 8.310 nan 0.000 0.484 35 I N -0.337 119.892 120.570 -0.568 0.000 3.428 35 I HA 0.120 4.290 4.170 0.000 0.000 0.286 35 I C 1.638 177.594 176.117 -0.268 0.000 1.287 35 I CA 0.683 61.711 61.300 -0.453 0.000 1.396 35 I CB -1.145 36.513 38.000 -0.570 0.000 1.062 35 I HN 0.280 nan 8.210 nan 0.000 0.471 36 Q N 2.448 122.102 119.800 -0.244 0.000 2.404 36 Q HA 0.544 4.884 4.340 0.000 0.000 0.272 36 Q C 0.753 176.667 176.000 -0.144 0.000 0.939 36 Q CA 0.433 56.140 55.803 -0.160 0.000 0.945 36 Q CB -1.073 27.589 28.738 -0.126 0.000 1.195 36 Q HN 0.895 nan 8.270 nan 0.000 0.415 37 G N -2.325 106.384 108.800 -0.152 0.000 2.354 37 G HA2 0.468 4.428 3.960 0.000 0.000 0.582 37 G HA3 0.468 4.428 3.960 0.000 0.000 0.582 37 G C -0.105 174.704 174.900 -0.153 0.000 1.316 37 G CA 0.080 45.102 45.100 -0.130 0.000 0.995 37 G HN 1.743 nan 8.290 nan 0.000 0.573 38 H N -0.126 118.866 119.070 -0.129 0.000 3.016 38 H HA 0.528 5.084 4.556 0.000 0.000 0.345 38 H C 0.545 175.748 175.328 -0.209 0.000 1.066 38 H CA 1.000 56.964 56.048 -0.140 0.000 1.390 38 H CB 0.234 nan 29.762 nan 0.000 1.344 38 H HN 0.797 nan 8.280 nan 0.000 0.605 39 N N 1.193 119.735 118.700 -0.264 0.000 2.352 39 N HA 0.372 5.112 4.740 0.000 0.000 0.291 39 N C -1.016 174.292 175.510 -0.336 0.000 1.040 39 N CA 0.162 52.941 53.050 -0.451 0.000 0.864 39 N CB 1.825 39.758 38.487 -0.924 0.000 1.440 39 N HN 0.934 nan 8.380 nan 0.000 0.483 40 D N 2.268 122.520 120.400 -0.248 0.000 2.557 40 D HA 0.299 4.939 4.640 0.000 0.000 0.236 40 D C -0.802 175.510 176.300 0.021 0.000 1.154 40 D CA -0.285 53.661 54.000 -0.091 0.000 0.985 40 D CB -0.128 nan 40.800 nan 0.000 1.010 40 D HN 0.252 nan 8.370 nan 0.000 0.516 41 Y N -0.048 120.273 120.300 0.035 0.000 2.323 41 Y HA 0.678 5.228 4.550 0.000 0.000 0.331 41 Y C 0.543 176.471 175.900 0.046 0.000 1.092 41 Y CA -1.685 56.448 58.100 0.055 0.000 1.150 41 Y CB 1.662 40.177 38.460 0.092 0.000 1.200 41 Y HN 0.363 nan 8.280 nan 0.000 0.472 42 M N 2.160 121.886 119.600 0.211 0.000 2.602 42 M HA 0.448 4.928 4.480 0.000 0.000 0.312 42 M C -1.076 175.268 176.300 0.074 0.000 1.181 42 M CA -0.615 54.755 55.300 0.117 0.000 0.910 42 M CB 2.333 34.981 32.600 0.081 0.000 1.723 42 M HN 0.701 nan 8.290 nan 0.000 0.459 43 C N 3.192 122.525 119.300 0.054 0.000 2.319 43 C HA 0.588 5.049 4.460 0.000 0.000 0.335 43 C C -1.133 173.868 174.990 0.018 0.000 1.274 43 C CA -1.285 57.749 59.018 0.027 0.000 1.806 43 C CB 0.533 28.288 27.740 0.025 0.000 2.329 43 C HN 0.754 nan 8.230 nan 0.000 0.524 44 P HA 0.183 nan 4.420 nan 0.000 0.245 44 P C 0.353 177.655 177.300 0.003 0.000 1.206 44 P CA 0.824 63.927 63.100 0.005 0.000 0.781 44 P CB 0.340 32.038 31.700 -0.002 0.000 0.994 45 A N 0.466 123.287 122.820 0.001 0.000 2.970 45 A HA 0.479 4.799 4.320 0.000 0.000 0.197 45 A C 0.955 178.541 177.584 0.004 0.000 1.411 45 A CA 0.676 52.713 52.037 0.000 0.000 1.518 45 A CB -0.448 18.548 19.000 -0.006 0.000 1.658 45 A HN 0.063 nan 8.150 nan 0.000 0.539 46 T N -2.882 111.674 114.554 0.002 0.000 3.228 46 T HA 0.280 4.630 4.350 0.000 0.000 0.278 46 T C 0.037 174.743 174.700 0.009 0.000 1.014 46 T CA 0.337 62.441 62.100 0.006 0.000 0.904 46 T CB -0.365 68.505 68.868 0.004 0.000 1.110 46 T HN 0.557 nan 8.240 nan 0.000 0.541 47 N N 1.784 120.490 118.700 0.010 0.000 2.780 47 N HA -0.144 4.596 4.740 0.000 0.000 0.248 47 N C -0.545 174.972 175.510 0.010 0.000 1.102 47 N CA 0.784 53.843 53.050 0.015 0.000 0.697 47 N CB -1.188 37.314 38.487 0.026 0.000 1.028 47 N HN 0.741 nan 8.380 nan 0.000 0.554 48 Q N -0.926 118.875 119.800 0.001 0.000 2.248 48 Q HA 0.262 4.602 4.340 0.000 0.000 0.324 48 Q C -0.404 175.588 176.000 -0.014 0.000 0.867 48 Q CA -0.363 55.438 55.803 -0.004 0.000 1.101 48 Q CB 0.405 29.142 28.738 -0.003 0.000 1.328 48 Q HN 0.291 nan 8.270 nan 0.000 0.408 49 C N 0.985 120.272 119.300 -0.022 0.000 2.656 49 C HA 0.348 4.808 4.460 0.000 0.000 0.391 49 C C 1.138 176.103 174.990 -0.041 0.000 1.300 49 C CA -0.128 58.870 59.018 -0.034 0.000 2.302 49 C CB 0.606 28.319 27.740 -0.045 0.000 2.655 49 C HN 0.347 nan 8.230 nan 0.000 0.656 50 T N 3.336 117.862 114.554 -0.046 0.000 2.733 50 T HA 0.332 4.682 4.350 0.000 0.000 0.294 50 T C -0.073 174.586 174.700 -0.068 0.000 0.956 50 T CA -0.030 62.039 62.100 -0.051 0.000 0.987 50 T CB -0.037 68.803 68.868 -0.046 0.000 0.920 50 T HN 0.316 nan 8.240 nan 0.000 0.470 51 I N 6.019 126.544 120.570 -0.075 0.000 2.307 51 I HA 0.337 4.507 4.170 0.000 0.000 0.287 51 I C 0.251 176.315 176.117 -0.088 0.000 1.054 51 I CA -0.992 60.251 61.300 -0.096 0.000 1.218 51 I CB 0.182 38.112 38.000 -0.117 0.000 1.398 51 I HN 0.699 nan 8.210 nan 0.000 0.475 52 D N 5.205 125.553 120.400 -0.087 0.000 2.758 52 D HA 0.250 4.890 4.640 0.000 0.000 0.262 52 D C 0.822 177.073 176.300 -0.082 0.000 1.113 52 D CA -0.677 53.273 54.000 -0.084 0.000 1.114 52 D CB 0.889 41.641 40.800 -0.081 0.000 1.363 52 D HN 0.213 nan 8.370 nan 0.000 0.617 53 K N -0.864 119.489 120.400 -0.078 0.000 2.288 53 K HA -0.029 4.291 4.320 0.000 0.000 0.201 53 K C 0.616 177.183 176.600 -0.056 0.000 1.048 53 K CA 0.835 57.083 56.287 -0.064 0.000 0.956 53 K CB -0.096 32.367 32.500 -0.061 0.000 0.746 53 K HN 0.264 nan 8.250 nan 0.000 0.461 54 N N 0.615 119.281 118.700 -0.057 0.000 2.409 54 N HA 0.004 4.744 4.740 0.000 0.000 0.174 54 N C 1.069 176.547 175.510 -0.054 0.000 1.037 54 N CA 0.517 53.539 53.050 -0.047 0.000 0.898 54 N CB 0.229 38.692 38.487 -0.040 0.000 1.010 54 N HN 0.229 nan 8.380 nan 0.000 0.445 55 R N 1.235 121.695 120.500 -0.066 0.000 2.334 55 R HA 0.142 4.482 4.340 0.000 0.000 0.216 55 R C 1.867 178.107 176.300 -0.100 0.000 0.905 55 R CA -0.074 55.982 56.100 -0.073 0.000 1.064 55 R CB 0.241 30.500 30.300 -0.070 0.000 1.046 55 R HN 0.328 nan 8.270 nan 0.000 0.508 56 R N 1.661 122.093 120.500 -0.113 0.000 2.096 56 R HA -0.111 4.229 4.340 0.000 0.000 0.235 56 R C 1.166 177.348 176.300 -0.195 0.000 1.127 56 R CA 1.332 57.331 56.100 -0.168 0.000 0.968 56 R CB -0.318 29.880 30.300 -0.170 0.000 0.861 56 R HN 0.109 nan 8.270 nan 0.000 0.440 57 K N 0.886 121.210 120.400 -0.126 0.000 2.486 57 K HA 0.145 4.466 4.320 0.000 0.000 0.194 57 K C 1.594 178.135 176.600 -0.099 0.000 1.033 57 K CA 0.883 57.107 56.287 -0.105 0.000 1.004 57 K CB 0.320 32.791 32.500 -0.050 0.000 0.798 57 K HN 0.107 nan 8.250 nan 0.000 0.495 58 S N 0.695 116.334 115.700 -0.102 0.000 2.377 58 S HA -0.061 4.409 4.470 0.000 0.000 0.223 58 S C 0.930 175.473 174.600 -0.095 0.000 1.030 58 S CA 0.273 58.425 58.200 -0.081 0.000 0.970 58 S CB 0.088 63.252 63.200 -0.061 0.000 0.830 58 S HN 0.465 nan 8.310 nan 0.000 0.473 59 C N 2.961 122.179 119.300 -0.137 0.000 2.321 59 C HA 0.426 4.886 4.460 0.000 0.000 0.323 59 C C 1.292 176.140 174.990 -0.236 0.000 1.191 59 C CA -0.765 58.172 59.018 -0.136 0.000 1.455 59 C CB -0.203 27.479 27.740 -0.096 0.000 2.083 59 C HN 0.492 nan 8.230 nan 0.000 0.442 60 Q N 3.168 122.802 119.800 -0.276 0.000 2.297 60 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 60 Q C 2.148 177.876 176.000 -0.453 0.000 0.962 60 Q CA 1.466 56.953 55.803 -0.527 0.000 0.879 60 Q CB 0.185 28.465 28.738 -0.763 0.000 0.947 60 Q HN 0.932 nan 8.270 nan 0.000 0.462 61 A N 0.508 123.234 122.820 -0.157 0.000 1.854 61 A HA -0.156 4.164 4.320 0.000 0.000 0.214 61 A C 2.262 179.864 177.584 0.030 0.000 1.192 61 A CA 1.081 53.152 52.037 0.057 0.000 0.611 61 A CB -0.886 18.173 19.000 0.098 0.000 0.832 61 A HN 0.466 nan 8.150 nan 0.000 0.442 62 C N -1.125 118.153 119.300 -0.035 0.000 2.419 62 C HA -0.007 4.453 4.460 0.000 0.000 0.281 62 C C 2.773 177.716 174.990 -0.078 0.000 1.336 62 C CA 0.995 59.991 59.018 -0.036 0.000 1.770 62 C CB -1.347 26.362 27.740 -0.051 0.000 1.929 62 C HN 0.613 nan 8.230 nan 0.000 0.509 63 R N 0.313 120.699 120.500 -0.190 0.000 2.062 63 R HA -0.092 4.248 4.340 0.000 0.000 0.229 63 R C 2.148 178.369 176.300 -0.131 0.000 1.128 63 R CA 1.242 57.151 56.100 -0.318 0.000 0.960 63 R CB -0.487 29.343 30.300 -0.782 0.000 0.855 63 R HN 0.426 nan 8.270 nan 0.000 0.432 64 L N 1.410 122.670 121.223 0.061 0.000 2.046 64 L HA -0.172 4.168 4.340 0.000 0.000 0.208 64 L C 2.510 179.451 176.870 0.119 0.000 1.077 64 L CA 1.747 56.744 54.840 0.263 0.000 0.747 64 L CB -0.504 41.821 42.059 0.443 0.000 0.896 64 L HN 0.092 nan 8.230 nan 0.000 0.432 65 R N -0.365 120.221 120.500 0.145 0.000 2.096 65 R HA -0.244 4.096 4.340 0.000 0.000 0.240 65 R C 2.438 178.809 176.300 0.118 0.000 1.139 65 R CA 2.121 58.324 56.100 0.171 0.000 0.952 65 R CB -0.280 30.086 30.300 0.110 0.000 0.854 65 R HN 0.331 nan 8.270 nan 0.000 0.436 66 K N -0.469 119.954 120.400 0.038 0.000 2.217 66 K HA -0.081 4.239 4.320 0.000 0.000 0.202 66 K C 1.967 178.560 176.600 -0.010 0.000 1.051 66 K CA 1.078 57.373 56.287 0.013 0.000 0.952 66 K CB -0.000 32.483 32.500 -0.028 0.000 0.736 66 K HN 0.295 nan 8.250 nan 0.000 0.453 67 C N 0.261 119.531 119.300 -0.050 0.000 2.413 67 C HA -0.136 4.324 4.460 0.000 0.000 0.276 67 C C 2.367 177.257 174.990 -0.166 0.000 1.236 67 C CA 0.609 59.527 59.018 -0.167 0.000 1.735 67 C CB -0.888 26.745 27.740 -0.177 0.000 2.031 67 C HN 0.493 nan 8.230 nan 0.000 0.474 68 Y N 1.039 121.378 120.300 0.066 0.000 2.200 68 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 68 Y C 2.404 178.317 175.900 0.022 0.000 1.137 68 Y CA 1.308 59.444 58.100 0.060 0.000 1.163 68 Y CB -1.002 37.527 38.460 0.116 0.000 0.988 68 Y HN 0.459 nan 8.280 nan 0.000 0.518 69 E N -0.309 120.000 120.200 0.181 0.000 2.070 69 E HA -0.190 4.160 4.350 0.000 0.000 0.197 69 E C 2.100 178.740 176.600 0.067 0.000 1.004 69 E CA 2.096 58.559 56.400 0.106 0.000 0.805 69 E CB -0.303 29.439 29.700 0.070 0.000 0.744 69 E HN 0.418 nan 8.360 nan 0.000 0.451 70 V N -3.304 116.632 119.914 0.036 0.000 3.573 70 V HA 0.273 4.393 4.120 0.000 0.000 0.270 70 V C 1.253 177.354 176.094 0.012 0.000 1.221 70 V CA 1.020 63.331 62.300 0.020 0.000 1.163 70 V CB 0.146 31.975 31.823 0.009 0.000 0.847 70 V HN 0.368 nan 8.190 nan 0.000 0.468 71 G N -0.728 108.081 108.800 0.014 0.000 2.367 71 G HA2 -0.175 3.785 3.960 0.000 0.000 0.181 71 G HA3 -0.175 3.785 3.960 0.000 0.000 0.181 71 G C 0.055 174.934 174.900 -0.034 0.000 1.000 71 G CA -0.115 44.990 45.100 0.009 0.000 0.693 71 G HN 0.427 nan 8.290 nan 0.000 0.480 72 M N 1.231 120.735 119.600 -0.160 0.000 2.255 72 M HA 0.405 4.885 4.480 0.000 0.000 0.356 72 M C 0.610 176.866 176.300 -0.074 0.000 1.338 72 M CA 1.809 56.893 55.300 -0.360 0.000 0.962 72 M CB 0.308 32.234 32.600 -1.123 0.000 1.877 72 M HN 0.756 nan 8.290 nan 0.000 0.463 73 M N 1.313 120.958 119.600 0.075 0.000 2.271 73 M HA 0.659 5.139 4.480 0.000 0.000 0.285 73 M C -0.299 176.253 176.300 0.421 0.000 1.059 73 M CA -1.082 54.385 55.300 0.278 0.000 0.940 73 M CB 0.740 nan 32.600 nan 0.000 1.636 73 M HN 0.809 nan 8.290 nan 0.000 0.460 74 K N 0.000 120.670 120.400 0.449 0.000 0.000 74 K HA 0.000 4.320 4.320 0.000 0.000 0.000 74 K CA 0.000 56.533 56.287 0.410 0.000 0.000 74 K CB 0.000 nan 32.500 nan 0.000 0.000 74 K HN 0.000 nan 8.250 nan 0.000 0.000