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_E 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 0.000 176.344 176.300 0.073 0.000 0.000 1 M CA 0.000 55.386 55.300 0.144 0.000 0.000 1 M CB 0.000 32.761 32.600 0.269 0.000 0.000 2 K N 1.924 122.345 120.400 0.035 0.000 2.044 2 K HA 0.008 4.328 4.320 0.000 0.000 0.204 2 K C 0.418 176.979 176.600 -0.065 0.000 1.049 2 K CA 1.328 57.607 56.287 -0.013 0.000 0.945 2 K CB 0.343 32.843 32.500 -0.001 0.000 0.724 2 K HN 0.610 nan 8.250 nan 0.000 0.440 3 E N 0.348 120.528 120.200 -0.033 0.000 2.331 3 E HA 0.016 4.366 4.350 0.000 0.000 0.272 3 E C -0.019 176.451 176.600 -0.217 0.000 1.036 3 E CA 0.149 56.512 56.400 -0.061 0.000 0.864 3 E CB 1.518 31.259 29.700 0.068 0.000 1.035 3 E HN 0.311 nan 8.360 nan 0.000 0.408 4 T N 0.828 115.152 114.554 -0.384 0.000 3.041 4 T HA 0.088 4.438 4.350 0.000 0.000 0.276 4 T C 1.017 175.404 174.700 -0.522 0.000 0.948 4 T CA -0.191 61.393 62.100 -0.860 0.000 0.885 4 T CB -0.038 67.909 68.868 -1.534 0.000 1.175 4 T HN 0.519 nan 8.240 nan 0.000 0.529 5 R N 0.174 120.466 120.500 -0.347 0.000 2.334 5 R HA 0.283 4.623 4.340 0.000 0.000 0.216 5 R C -0.832 175.252 176.300 -0.360 0.000 0.905 5 R CA -0.212 55.683 56.100 -0.342 0.000 1.064 5 R CB -0.219 29.823 30.300 -0.430 0.000 1.046 5 R HN 0.398 nan 8.270 nan 0.000 0.508 6 Y N -0.230 120.156 120.300 0.144 0.000 2.499 6 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 6 Y C -0.016 175.987 175.900 0.172 0.000 0.987 6 Y CA -1.711 56.491 58.100 0.171 0.000 1.044 6 Y CB 1.202 39.720 38.460 0.097 0.000 1.245 6 Y HN -0.025 nan 8.280 nan 0.000 0.461 7 C N 2.295 121.784 119.300 0.316 0.000 2.596 7 C HA 0.371 4.831 4.460 0.000 0.000 0.414 7 C C 1.658 176.761 174.990 0.188 0.000 1.396 7 C CA 0.396 59.551 59.018 0.227 0.000 1.698 7 C CB -0.959 26.878 27.740 0.160 0.000 2.572 7 C HN 1.004 nan 8.230 nan 0.000 0.604 8 A N 4.528 127.451 122.820 0.172 0.000 2.066 8 A HA 0.042 4.362 4.320 0.000 0.000 0.218 8 A C 1.850 179.482 177.584 0.079 0.000 1.157 8 A CA 1.806 53.923 52.037 0.134 0.000 0.670 8 A CB -0.234 18.840 19.000 0.123 0.000 0.804 8 A HN 0.870 nan 8.150 nan 0.000 0.453 9 V N -1.188 118.764 119.914 0.064 0.000 2.492 9 V HA -0.134 3.986 4.120 0.000 0.000 0.241 9 V C 2.240 178.336 176.094 0.004 0.000 1.041 9 V CA 1.685 64.001 62.300 0.025 0.000 1.057 9 V CB 0.072 31.901 31.823 0.011 0.000 0.711 9 V HN 0.851 nan 8.190 nan 0.000 0.468 10 C N -1.859 117.448 119.300 0.012 0.000 3.243 10 C HA 0.489 4.949 4.460 0.000 0.000 0.286 10 C C 1.045 176.027 174.990 -0.015 0.000 1.373 10 C CA -0.470 58.537 59.018 -0.018 0.000 1.749 10 C CB -1.381 26.338 27.740 -0.035 0.000 2.313 10 C HN 0.645 nan 8.230 nan 0.000 0.644 11 N N 1.191 119.902 118.700 0.019 0.000 2.741 11 N HA -0.186 4.554 4.740 0.000 0.000 0.251 11 N C -0.709 174.798 175.510 -0.005 0.000 1.112 11 N CA 1.482 54.532 53.050 -0.001 0.000 0.750 11 N CB -1.129 37.302 38.487 -0.094 0.000 1.119 11 N HN 0.899 nan 8.380 nan 0.000 0.561 12 D N -1.077 119.346 120.400 0.039 0.000 2.387 12 D HA 0.239 4.879 4.640 0.000 0.000 0.255 12 D C -0.228 176.154 176.300 0.138 0.000 1.081 12 D CA -0.336 53.658 54.000 -0.009 0.000 0.994 12 D CB 0.405 41.207 40.800 0.003 0.000 1.127 12 D HN 0.026 nan 8.370 nan 0.000 0.513 13 Y N 0.457 120.879 120.300 0.203 0.000 2.811 13 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 13 Y C 1.014 176.982 175.900 0.114 0.000 1.247 13 Y CA -0.417 57.757 58.100 0.123 0.000 1.526 13 Y CB -0.325 38.172 38.460 0.063 0.000 1.284 13 Y HN 0.302 nan 8.280 nan 0.000 0.586 14 A N 2.175 125.172 122.820 0.296 0.000 2.386 14 A HA 0.399 4.719 4.320 0.000 0.000 0.248 14 A C 0.979 178.707 177.584 0.240 0.000 1.082 14 A CA 0.150 52.352 52.037 0.276 0.000 0.789 14 A CB 0.162 19.368 19.000 0.343 0.000 1.025 14 A HN 0.853 nan 8.150 nan 0.000 0.490 15 S N 0.445 116.299 115.700 0.258 0.000 2.506 15 S HA 0.533 5.003 4.470 0.000 0.000 0.219 15 S C 0.817 175.531 174.600 0.191 0.000 1.031 15 S CA 0.609 58.948 58.200 0.231 0.000 0.911 15 S CB -0.006 63.349 63.200 0.258 0.000 0.812 15 S HN 2.032 nan 8.310 nan 0.000 0.497 16 G N -0.018 108.805 108.800 0.039 0.000 2.428 16 G HA2 0.402 4.362 3.960 0.000 0.000 0.305 16 G HA3 0.402 4.362 3.960 0.000 0.000 0.305 16 G C -2.314 172.091 174.900 -0.825 0.000 1.260 16 G CA -0.788 44.124 45.100 -0.313 0.000 0.853 16 G HN 0.196 nan 8.290 nan 0.000 0.480 17 Y N 2.031 121.610 120.300 -1.201 0.000 2.402 17 Y HA 0.661 5.211 4.550 0.000 0.000 0.332 17 Y C -0.588 174.752 175.900 -0.933 0.000 0.960 17 Y CA -0.774 56.551 58.100 -1.291 0.000 1.228 17 Y CB 0.602 38.226 38.460 -1.394 0.000 1.120 17 Y HN 0.448 nan 8.280 nan 0.000 0.491 18 H N 6.096 124.799 119.070 -0.612 0.000 2.505 18 H HA 0.202 4.758 4.556 0.000 0.000 0.338 18 H C -0.561 174.483 175.328 -0.473 0.000 1.057 18 H CA -0.875 54.884 56.048 -0.481 0.000 1.202 18 H CB 0.794 30.424 29.762 -0.219 0.000 1.466 18 H HN 0.842 nan 8.280 nan 0.000 0.499 19 Y N 1.232 121.378 120.300 -0.256 0.000 3.978 19 Y HA -0.269 4.281 4.550 0.000 0.000 0.219 19 Y C 1.604 177.235 175.900 -0.449 0.000 1.153 19 Y CA 1.481 59.395 58.100 -0.311 0.000 1.718 19 Y CB -1.750 36.492 38.460 -0.362 0.000 1.541 19 Y HN 1.117 nan 8.280 nan 0.000 0.640 20 G N -2.070 106.384 108.800 -0.576 0.000 2.179 20 G HA2 0.041 4.001 3.960 0.000 0.000 0.220 20 G HA3 0.041 4.001 3.960 0.000 0.000 0.220 20 G C -0.116 174.249 174.900 -0.891 0.000 0.990 20 G CA -0.055 44.663 45.100 -0.637 0.000 0.646 20 G HN 1.590 nan 8.290 nan 0.000 0.517 21 V N -3.097 116.188 119.914 -1.047 0.000 3.232 21 V HA 0.854 4.974 4.120 0.000 0.000 0.303 21 V C -0.874 174.813 176.094 -0.679 0.000 1.311 21 V CA -1.907 60.001 62.300 -0.653 0.000 1.061 21 V CB 1.152 32.868 31.823 -0.178 0.000 1.085 21 V HN 0.619 nan 8.190 nan 0.000 0.447 22 W N 2.520 123.802 121.300 -0.029 0.000 2.266 22 W HA 0.715 5.374 4.660 -0.001 0.000 0.317 22 W C 0.620 177.162 176.519 0.040 0.000 1.310 22 W CA 1.046 58.412 57.345 0.035 0.000 1.207 22 W CB 0.976 30.495 29.460 0.098 0.000 1.199 22 W HN 1.049 nan 8.180 nan 0.000 0.544 23 S N 2.041 117.851 115.700 0.185 0.000 2.552 23 S HA 0.586 5.056 4.470 0.000 0.000 0.272 23 S C -0.248 174.533 174.600 0.302 0.000 1.150 23 S CA -1.380 56.954 58.200 0.223 0.000 0.849 23 S CB 0.106 63.411 63.200 0.175 0.000 1.113 23 S HN 0.804 nan 8.310 nan 0.000 0.458 24 C N 1.173 120.603 119.300 0.217 0.000 2.553 24 C HA 0.620 5.080 4.460 0.000 0.000 0.345 24 C C 1.955 177.023 174.990 0.130 0.000 1.369 24 C CA -0.374 58.755 59.018 0.185 0.000 2.447 24 C CB -0.376 27.446 27.740 0.135 0.000 2.358 24 C HN 0.946 nan 8.230 nan 0.000 0.676 25 E N 0.916 121.166 120.200 0.084 0.000 2.110 25 E HA -0.037 4.313 4.350 0.000 0.000 0.193 25 E C 2.254 178.870 176.600 0.027 0.000 0.988 25 E CA 1.823 58.224 56.400 0.003 0.000 0.804 25 E CB -0.862 28.846 29.700 0.014 0.000 0.745 25 E HN 0.997 nan 8.360 nan 0.000 0.458 26 G N 1.174 110.009 108.800 0.058 0.000 2.480 26 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 26 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 26 G C 1.919 176.888 174.900 0.114 0.000 1.200 26 G CA 1.379 46.522 45.100 0.072 0.000 0.782 26 G HN 0.375 nan 8.290 nan 0.000 0.554 27 C N 0.657 120.019 119.300 0.103 0.000 2.422 27 C HA 0.061 4.521 4.460 0.000 0.000 0.279 27 C C 2.649 177.774 174.990 0.225 0.000 1.305 27 C CA 0.891 60.004 59.018 0.159 0.000 1.757 27 C CB -0.868 26.932 27.740 0.101 0.000 1.962 27 C HN 0.599 nan 8.230 nan 0.000 0.499 28 K N 2.014 122.502 120.400 0.147 0.000 2.009 28 K HA -0.182 4.138 4.320 0.000 0.000 0.210 28 K C 2.235 178.955 176.600 0.200 0.000 1.049 28 K CA 1.908 58.294 56.287 0.166 0.000 0.929 28 K CB -0.426 31.979 32.500 -0.159 0.000 0.714 28 K HN 0.404 nan 8.250 nan 0.000 0.440 29 A N 1.158 124.049 122.820 0.119 0.000 1.851 29 A HA -0.198 4.122 4.320 0.000 0.000 0.216 29 A C 2.077 179.706 177.584 0.074 0.000 1.195 29 A CA 1.673 53.763 52.037 0.090 0.000 0.622 29 A CB -1.104 17.942 19.000 0.078 0.000 0.831 29 A HN 0.542 nan 8.150 nan 0.000 0.444 30 F N -0.665 119.292 119.950 0.013 0.000 2.087 30 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 30 F C 1.973 177.741 175.800 -0.054 0.000 1.100 30 F CA 2.229 60.223 58.000 -0.009 0.000 1.226 30 F CB -0.533 38.465 39.000 -0.003 0.000 0.983 30 F HN 0.282 nan 8.300 nan 0.000 0.479 31 F N 1.065 120.980 119.950 -0.058 0.000 2.051 31 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 31 F C 2.656 178.206 175.800 -0.417 0.000 1.122 31 F CA 2.400 60.233 58.000 -0.278 0.000 1.201 31 F CB -0.890 37.918 39.000 -0.320 0.000 0.978 31 F HN -0.083 nan 8.300 nan 0.000 0.472 32 K N 0.200 120.434 120.400 -0.275 0.000 2.032 32 K HA -0.307 4.013 4.320 0.000 0.000 0.218 32 K C 2.298 178.721 176.600 -0.296 0.000 1.054 32 K CA 2.364 58.509 56.287 -0.237 0.000 0.941 32 K CB -0.321 32.194 32.500 0.024 0.000 0.720 32 K HN 0.232 nan 8.250 nan 0.000 0.449 33 R N 0.104 120.452 120.500 -0.255 0.000 2.096 33 R HA -0.121 4.219 4.340 0.000 0.000 0.240 33 R C 2.532 178.624 176.300 -0.348 0.000 1.139 33 R CA 2.026 57.976 56.100 -0.250 0.000 0.952 33 R CB -0.408 29.759 30.300 -0.222 0.000 0.854 33 R HN 0.267 nan 8.270 nan 0.000 0.436 34 S N 1.297 116.676 115.700 -0.534 0.000 2.383 34 S HA -0.151 4.319 4.470 0.000 0.000 0.229 34 S C 2.085 176.396 174.600 -0.481 0.000 1.030 34 S CA 1.667 59.545 58.200 -0.537 0.000 1.002 34 S CB -0.401 62.389 63.200 -0.682 0.000 0.829 34 S HN 0.408 nan 8.310 nan 0.000 0.467 35 I N 0.654 120.854 120.570 -0.616 0.000 2.439 35 I HA 0.048 4.218 4.170 0.000 0.000 0.251 35 I C 2.625 178.593 176.117 -0.248 0.000 1.139 35 I CA 1.284 62.321 61.300 -0.439 0.000 1.438 35 I CB -1.435 36.278 38.000 -0.477 0.000 1.085 35 I HN 0.249 nan 8.210 nan 0.000 0.427 36 Q N 2.018 121.678 119.800 -0.233 0.000 2.170 36 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 36 Q C 1.798 177.719 176.000 -0.131 0.000 0.976 36 Q CA 1.649 57.364 55.803 -0.146 0.000 0.858 36 Q CB -1.651 nan 28.738 nan 0.000 0.907 36 Q HN 0.758 nan 8.270 nan 0.000 0.433 37 G N -1.605 107.095 108.800 -0.166 0.000 2.873 37 G HA2 0.516 4.476 3.960 0.000 0.000 0.170 37 G HA3 0.516 4.476 3.960 0.000 0.000 0.170 37 G C 0.392 175.211 174.900 -0.135 0.000 1.608 37 G CA 1.440 46.449 45.100 -0.151 0.000 1.084 37 G HN 1.588 nan 8.290 nan 0.000 0.563 38 H N -4.413 114.573 119.070 -0.141 0.000 0.000 38 H HA 0.771 5.327 4.556 0.000 0.000 0.000 38 H C -0.115 nan 175.328 nan 0.000 0.000 38 H CA 0.670 56.606 56.048 -0.186 0.000 0.000 38 H CB 0.094 nan 29.762 nan 0.000 0.000 38 H HN 1.860 nan 8.280 nan 0.000 0.000 39 N N -2.378 116.163 118.700 -0.266 0.000 0.000 39 N HA 0.615 5.355 4.740 0.000 0.000 0.000 39 N C 0.909 176.151 175.510 -0.447 0.000 0.000 39 N CA 1.726 54.612 53.050 -0.274 0.000 0.000 39 N CB -0.625 nan 38.487 nan 0.000 0.000 39 N HN 2.554 nan 8.380 nan 0.000 0.000 40 D N -1.959 118.264 120.400 -0.295 0.000 3.051 40 D HA -0.025 4.615 4.640 0.000 0.000 0.218 40 D C 0.002 176.159 176.300 -0.238 0.000 1.129 40 D CA 1.290 55.150 54.000 -0.232 0.000 0.868 40 D CB -2.658 nan 40.800 nan 0.000 1.100 40 D HN 1.240 nan 8.370 nan 0.000 0.429 41 Y N -1.717 118.600 120.300 0.030 0.000 2.282 41 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 41 Y C 0.839 176.762 175.900 0.038 0.000 1.335 41 Y CA -0.563 57.566 58.100 0.049 0.000 1.529 41 Y CB 1.104 39.618 38.460 0.090 0.000 1.429 41 Y HN 0.589 nan 8.280 nan 0.000 0.563 42 M N 0.632 120.376 119.600 0.241 0.000 2.413 42 M HA 0.403 4.883 4.480 0.000 0.000 0.287 42 M C -2.017 174.343 176.300 0.101 0.000 1.186 42 M CA -0.548 54.830 55.300 0.130 0.000 0.927 42 M CB 1.581 34.230 32.600 0.082 0.000 1.715 42 M HN 0.723 nan 8.290 nan 0.000 0.478 43 C N 7.236 126.580 119.300 0.073 0.000 2.325 43 C HA 0.606 5.066 4.460 0.000 0.000 0.347 43 C C -1.096 173.915 174.990 0.034 0.000 1.263 43 C CA -1.185 57.863 59.018 0.050 0.000 1.806 43 C CB 0.409 28.175 27.740 0.043 0.000 2.405 43 C HN 0.879 nan 8.230 nan 0.000 0.537 44 P HA -0.032 nan 4.420 nan 0.000 0.218 44 P C 0.593 177.901 177.300 0.014 0.000 1.146 44 P CA 1.708 64.820 63.100 0.019 0.000 0.813 44 P CB 0.188 31.895 31.700 0.012 0.000 0.778 45 A N -0.571 122.256 122.820 0.013 0.000 3.934 45 A HA 0.431 4.751 4.320 0.000 0.000 0.163 45 A C 1.225 178.817 177.584 0.012 0.000 1.103 45 A CA 0.549 52.591 52.037 0.010 0.000 1.170 45 A CB -0.604 18.398 19.000 0.004 0.000 1.564 45 A HN 0.088 nan 8.150 nan 0.000 0.705 46 T N -1.933 112.627 114.554 0.010 0.000 3.144 46 T HA 0.193 4.543 4.350 0.000 0.000 0.249 46 T C 0.089 174.797 174.700 0.014 0.000 1.089 46 T CA 0.495 62.601 62.100 0.011 0.000 0.989 46 T CB -0.322 68.550 68.868 0.008 0.000 0.992 46 T HN 0.614 nan 8.240 nan 0.000 0.540 47 N N 1.715 120.425 118.700 0.018 0.000 2.869 47 N HA -0.142 4.598 4.740 0.000 0.000 0.249 47 N C -0.309 175.212 175.510 0.018 0.000 1.104 47 N CA 1.011 54.075 53.050 0.023 0.000 0.760 47 N CB -1.657 36.847 38.487 0.028 0.000 1.108 47 N HN 0.807 nan 8.380 nan 0.000 0.555 48 Q N -1.501 118.306 119.800 0.011 0.000 2.248 48 Q HA 0.340 4.680 4.340 0.000 0.000 0.324 48 Q C -0.402 175.597 176.000 -0.002 0.000 0.867 48 Q CA -0.376 55.431 55.803 0.006 0.000 1.101 48 Q CB 0.019 28.761 28.738 0.005 0.000 1.328 48 Q HN 0.297 nan 8.270 nan 0.000 0.408 49 C N 1.060 120.356 119.300 -0.007 0.000 2.604 49 C HA 0.387 4.847 4.460 0.000 0.000 0.396 49 C C 1.153 176.129 174.990 -0.024 0.000 1.282 49 C CA -0.233 58.774 59.018 -0.018 0.000 2.292 49 C CB 0.625 28.349 27.740 -0.026 0.000 2.633 49 C HN 0.358 nan 8.230 nan 0.000 0.620 50 T N 3.452 117.989 114.554 -0.029 0.000 2.737 50 T HA 0.249 4.599 4.350 0.000 0.000 0.296 50 T C 0.093 174.764 174.700 -0.048 0.000 0.922 50 T CA 0.067 62.147 62.100 -0.033 0.000 1.079 50 T CB -0.223 68.625 68.868 -0.033 0.000 0.892 50 T HN 0.323 nan 8.240 nan 0.000 0.514 51 I N 4.861 125.400 120.570 -0.052 0.000 2.282 51 I HA 0.355 4.525 4.170 0.000 0.000 0.290 51 I C 0.625 176.703 176.117 -0.065 0.000 1.090 51 I CA -0.654 60.603 61.300 -0.072 0.000 1.231 51 I CB 0.006 37.958 38.000 -0.080 0.000 1.434 51 I HN 0.650 nan 8.210 nan 0.000 0.487 52 D N 4.196 124.555 120.400 -0.068 0.000 2.758 52 D HA 0.427 5.067 4.640 0.000 0.000 0.262 52 D C 0.367 176.627 176.300 -0.067 0.000 1.113 52 D CA -0.343 53.618 54.000 -0.064 0.000 1.114 52 D CB 2.613 43.376 40.800 -0.061 0.000 1.363 52 D HN 0.187 nan 8.370 nan 0.000 0.617 53 K N -0.337 120.023 120.400 -0.065 0.000 2.596 53 K HA 0.121 4.441 4.320 0.000 0.000 0.202 53 K C 0.677 177.240 176.600 -0.062 0.000 1.638 53 K CA -0.121 56.129 56.287 -0.061 0.000 1.022 53 K CB 0.288 32.755 32.500 -0.054 0.000 1.382 53 K HN 0.310 nan 8.250 nan 0.000 0.622 54 N N 0.869 119.525 118.700 -0.072 0.000 2.182 54 N HA -0.007 4.733 4.740 0.000 0.000 0.186 54 N C 0.279 175.756 175.510 -0.056 0.000 1.036 54 N CA 0.548 53.554 53.050 -0.074 0.000 0.850 54 N CB 0.176 38.605 38.487 -0.096 0.000 1.010 54 N HN -0.043 nan 8.380 nan 0.000 0.432 55 R N 2.029 122.496 120.500 -0.055 0.000 2.308 55 R HA 0.206 4.546 4.340 0.000 0.000 0.325 55 R C -0.333 175.939 176.300 -0.045 0.000 1.161 55 R CA -0.225 55.847 56.100 -0.045 0.000 1.022 55 R CB 0.336 30.609 30.300 -0.045 0.000 1.091 55 R HN 0.052 nan 8.270 nan 0.000 0.497 56 R N 2.991 123.467 120.500 -0.040 0.000 2.637 56 R HA -0.039 4.301 4.340 0.000 0.000 0.331 56 R C -0.145 176.128 176.300 -0.044 0.000 1.166 56 R CA 0.827 56.902 56.100 -0.041 0.000 0.993 56 R CB 0.017 30.296 30.300 -0.034 0.000 1.012 56 R HN 0.289 nan 8.270 nan 0.000 0.461 57 K N 0.570 120.939 120.400 -0.053 0.000 2.443 57 K HA 0.636 4.956 4.320 0.000 0.000 0.251 57 K C -0.843 175.713 176.600 -0.074 0.000 0.972 57 K CA -0.964 55.289 56.287 -0.055 0.000 0.833 57 K CB 2.463 34.933 32.500 -0.050 0.000 1.317 57 K HN 0.302 nan 8.250 nan 0.000 0.441 58 S N 0.319 115.970 115.700 -0.081 0.000 2.709 58 S HA 0.174 4.644 4.470 0.000 0.000 0.305 58 S C -2.155 172.378 174.600 -0.111 0.000 0.974 58 S CA -0.795 57.334 58.200 -0.118 0.000 0.837 58 S CB 0.608 63.721 63.200 -0.145 0.000 1.032 58 S HN 0.792 nan 8.310 nan 0.000 0.461 59 C N 6.109 125.329 119.300 -0.133 0.000 2.432 59 C HA 0.557 5.017 4.460 0.000 0.000 0.334 59 C C 1.408 176.289 174.990 -0.182 0.000 1.155 59 C CA -0.269 58.683 59.018 -0.110 0.000 1.335 59 C CB 0.525 28.229 27.740 -0.061 0.000 1.964 59 C HN 1.040 nan 8.230 nan 0.000 0.444 60 Q N 3.442 123.105 119.800 -0.227 0.000 2.217 60 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 60 Q C 2.152 177.918 176.000 -0.390 0.000 0.988 60 Q CA 2.099 57.641 55.803 -0.435 0.000 0.878 60 Q CB -0.001 28.396 28.738 -0.568 0.000 0.909 60 Q HN 0.963 nan 8.270 nan 0.000 0.424 61 A N 0.196 122.940 122.820 -0.128 0.000 1.898 61 A HA -0.114 4.206 4.320 0.000 0.000 0.214 61 A C 2.250 179.864 177.584 0.051 0.000 1.183 61 A CA 0.911 52.987 52.037 0.064 0.000 0.622 61 A CB -0.632 18.439 19.000 0.118 0.000 0.824 61 A HN 0.476 nan 8.150 nan 0.000 0.444 62 C N -1.168 118.124 119.300 -0.013 0.000 2.446 62 C HA 0.036 4.496 4.460 0.000 0.000 0.279 62 C C 2.752 177.719 174.990 -0.038 0.000 1.366 62 C CA 0.812 59.822 59.018 -0.013 0.000 1.763 62 C CB -1.205 26.519 27.740 -0.027 0.000 1.929 62 C HN 0.581 nan 8.230 nan 0.000 0.509 63 R N 0.360 120.781 120.500 -0.132 0.000 2.057 63 R HA -0.058 4.282 4.340 0.000 0.000 0.229 63 R C 2.124 178.435 176.300 0.019 0.000 1.136 63 R CA 1.150 57.120 56.100 -0.216 0.000 0.952 63 R CB -0.608 29.295 30.300 -0.661 0.000 0.848 63 R HN 0.396 nan 8.270 nan 0.000 0.430 64 L N 2.057 123.399 121.223 0.199 0.000 2.131 64 L HA -0.186 4.154 4.340 0.000 0.000 0.210 64 L C 2.569 179.662 176.870 0.371 0.000 1.092 64 L CA 1.740 56.837 54.840 0.430 0.000 0.759 64 L CB -0.619 41.737 42.059 0.496 0.000 0.903 64 L HN 0.155 nan 8.230 nan 0.000 0.435 65 R N -0.327 120.325 120.500 0.253 0.000 2.061 65 R HA -0.202 4.138 4.340 0.000 0.000 0.230 65 R C 2.305 178.729 176.300 0.207 0.000 1.140 65 R CA 1.732 57.972 56.100 0.233 0.000 0.940 65 R CB -0.651 29.733 30.300 0.140 0.000 0.839 65 R HN 0.265 nan 8.270 nan 0.000 0.429 66 K N 0.395 120.870 120.400 0.125 0.000 2.015 66 K HA -0.231 4.089 4.320 0.000 0.000 0.220 66 K C 2.193 178.859 176.600 0.109 0.000 1.055 66 K CA 2.513 58.854 56.287 0.091 0.000 0.951 66 K CB -0.426 32.096 32.500 0.037 0.000 0.725 66 K HN 0.365 nan 8.250 nan 0.000 0.449 67 C N -0.320 119.047 119.300 0.113 0.000 2.347 67 C HA -0.213 4.247 4.460 0.000 0.000 0.270 67 C C 2.585 177.572 174.990 -0.006 0.000 1.145 67 C CA 1.128 60.170 59.018 0.040 0.000 1.802 67 C CB -1.236 26.609 27.740 0.175 0.000 2.084 67 C HN 0.493 nan 8.230 nan 0.000 0.446 68 Y N 0.378 120.754 120.300 0.127 0.000 2.286 68 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 68 Y C 2.437 178.364 175.900 0.045 0.000 1.124 68 Y CA 1.485 59.639 58.100 0.090 0.000 1.178 68 Y CB -0.586 37.959 38.460 0.141 0.000 1.010 68 Y HN 0.438 nan 8.280 nan 0.000 0.536 69 E N -0.397 119.933 120.200 0.218 0.000 2.085 69 E HA -0.192 4.158 4.350 0.000 0.000 0.194 69 E C 1.923 178.578 176.600 0.091 0.000 0.994 69 E CA 1.898 58.376 56.400 0.130 0.000 0.801 69 E CB -0.234 29.523 29.700 0.096 0.000 0.743 69 E HN 0.374 nan 8.360 nan 0.000 0.453 70 V N -2.760 117.194 119.914 0.066 0.000 3.620 70 V HA 0.354 4.474 4.120 0.000 0.000 0.286 70 V C 1.025 177.130 176.094 0.019 0.000 1.288 70 V CA 0.784 63.110 62.300 0.044 0.000 1.178 70 V CB -0.110 31.737 31.823 0.041 0.000 0.986 70 V HN 0.359 nan 8.190 nan 0.000 0.431 71 G N -0.366 108.442 108.800 0.015 0.000 2.218 71 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 71 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 71 G C 0.091 174.917 174.900 -0.124 0.000 0.994 71 G CA 0.001 45.092 45.100 -0.015 0.000 0.637 71 G HN 0.478 nan 8.290 nan 0.000 0.505 72 M N 0.620 120.047 119.600 -0.289 0.000 2.261 72 M HA 0.365 4.845 4.480 0.000 0.000 0.350 72 M C 1.609 177.620 176.300 -0.480 0.000 1.343 72 M CA 1.987 56.923 55.300 -0.606 0.000 1.003 72 M CB 0.587 32.405 32.600 -1.303 0.000 1.848 72 M HN 0.861 nan 8.290 nan 0.000 0.456 73 M N 0.998 120.439 119.600 -0.266 0.000 1.824 73 M HA 0.246 4.726 4.480 0.000 0.000 0.252 73 M C 1.089 177.475 176.300 0.142 0.000 1.108 73 M CA 0.843 56.150 55.300 0.012 0.000 1.017 73 M CB -0.895 nan 32.600 nan 0.000 1.847 73 M HN 0.695 nan 8.290 nan 0.000 0.652 74 K N 0.000 120.513 120.400 0.188 0.000 0.000 74 K HA 0.000 4.320 4.320 0.000 0.000 0.000 74 K CA 0.000 56.459 56.287 0.287 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