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 1dw0_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 D N -0.762 119.649 120.400 0.020 0.000 2.379 2 D HA 0.219 4.859 4.640 -0.000 0.000 0.208 2 D C 0.849 177.156 176.300 0.012 0.000 1.065 2 D CA 1.082 55.090 54.000 0.014 0.000 0.848 2 D CB 1.332 42.140 40.800 0.013 0.000 0.949 2 D HN 0.462 nan 8.370 nan 0.000 0.509 3 T N -0.729 113.837 114.554 0.020 0.000 2.618 3 T HA 0.499 4.849 4.350 -0.000 0.000 0.293 3 T C -1.647 173.072 174.700 0.031 0.000 1.093 3 T CA -0.126 61.985 62.100 0.017 0.000 1.061 3 T CB 1.527 70.403 68.868 0.012 0.000 1.498 3 T HN 0.209 nan 8.240 nan 0.000 0.494 4 S N -0.127 115.594 115.700 0.035 0.000 2.638 4 S HA 0.632 5.101 4.470 -0.000 0.000 0.274 4 S C -2.478 172.168 174.600 0.076 0.000 1.157 4 S CA -1.119 57.113 58.200 0.054 0.000 0.826 4 S CB 1.381 64.600 63.200 0.031 0.000 1.139 4 S HN 0.447 nan 8.310 nan 0.000 0.474 5 P HA -0.020 nan 4.420 nan 0.000 0.215 5 P C 1.535 178.861 177.300 0.042 0.000 1.153 5 P CA 2.208 65.376 63.100 0.113 0.000 0.853 5 P CB -0.282 31.511 31.700 0.155 0.000 0.788 6 A N -0.482 122.356 122.820 0.030 0.000 1.930 6 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 6 A C 2.280 179.862 177.584 -0.004 0.000 1.175 6 A CA 1.423 53.467 52.037 0.012 0.000 0.627 6 A CB -1.257 17.749 19.000 0.010 0.000 0.815 6 A HN 0.178 nan 8.150 nan 0.000 0.443 7 Q N -0.450 119.345 119.800 -0.009 0.000 2.084 7 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 7 Q C 2.054 178.004 176.000 -0.083 0.000 0.978 7 Q CA 1.361 57.143 55.803 -0.035 0.000 0.844 7 Q CB -0.290 28.432 28.738 -0.027 0.000 0.898 7 Q HN 0.666 nan 8.270 nan 0.000 0.426 8 L N 0.122 121.296 121.223 -0.082 0.000 2.027 8 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 8 L C 2.281 179.034 176.870 -0.195 0.000 1.074 8 L CA 1.004 55.723 54.840 -0.202 0.000 0.745 8 L CB -0.338 41.688 42.059 -0.055 0.000 0.898 8 L HN 0.258 nan 8.230 nan 0.000 0.433 9 I N -0.139 120.431 120.570 -0.001 0.000 2.163 9 I HA -0.323 3.846 4.170 -0.000 0.000 0.243 9 I C 2.784 178.925 176.117 0.041 0.000 1.085 9 I CA 1.344 62.696 61.300 0.086 0.000 1.347 9 I CB -0.483 37.550 38.000 0.055 0.000 1.044 9 I HN 0.212 nan 8.210 nan 0.000 0.408 10 A N 0.751 123.565 122.820 -0.010 0.000 1.940 10 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 10 A C 2.414 179.978 177.584 -0.033 0.000 1.176 10 A CA 1.969 53.999 52.037 -0.012 0.000 0.631 10 A CB -1.407 17.581 19.000 -0.020 0.000 0.814 10 A HN 0.495 nan 8.150 nan 0.000 0.446 11 G N -1.952 106.781 108.800 -0.112 0.000 2.408 11 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.217 11 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.217 11 G C 1.481 176.322 174.900 -0.098 0.000 1.150 11 G CA 1.012 46.019 45.100 -0.155 0.000 0.776 11 G HN 0.636 nan 8.290 nan 0.000 0.542 12 Y N 0.583 120.885 120.300 0.003 0.000 2.263 12 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 12 Y C 2.914 178.815 175.900 0.002 0.000 1.130 12 Y CA 0.914 59.016 58.100 0.003 0.000 1.179 12 Y CB 0.126 38.585 38.460 -0.001 0.000 0.998 12 Y HN 0.228 nan 8.280 nan 0.000 0.532 13 E N 0.375 120.664 120.200 0.148 0.000 2.085 13 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 13 E C 2.382 179.017 176.600 0.058 0.000 0.994 13 E CA 0.947 57.398 56.400 0.083 0.000 0.801 13 E CB -0.218 29.515 29.700 0.055 0.000 0.743 13 E HN 0.478 nan 8.360 nan 0.000 0.453 14 A N 1.368 124.215 122.820 0.044 0.000 1.902 14 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 14 A C 2.366 179.972 177.584 0.037 0.000 1.181 14 A CA 1.729 53.782 52.037 0.028 0.000 0.623 14 A CB -0.578 18.428 19.000 0.010 0.000 0.818 14 A HN 0.299 nan 8.150 nan 0.000 0.443 15 A N -0.594 122.261 122.820 0.058 0.000 2.014 15 A HA 0.310 4.629 4.320 -0.000 0.000 0.218 15 A C 2.331 179.948 177.584 0.056 0.000 1.163 15 A CA 1.637 53.710 52.037 0.061 0.000 0.652 15 A CB -0.660 18.395 19.000 0.093 0.000 0.808 15 A HN 0.981 nan 8.150 nan 0.000 0.449 16 A N -1.678 121.179 122.820 0.063 0.000 2.067 16 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 16 A C 1.932 179.534 177.584 0.031 0.000 1.156 16 A CA 1.343 53.407 52.037 0.044 0.000 0.683 16 A CB -0.830 18.198 19.000 0.046 0.000 0.808 16 A HN 1.832 nan 8.150 nan 0.000 0.455 17 G N -2.430 106.388 108.800 0.030 0.000 2.143 17 G HA2 0.215 4.175 3.960 -0.000 0.000 0.248 17 G HA3 0.215 4.175 3.960 -0.000 0.000 0.248 17 G C 0.194 175.106 174.900 0.020 0.000 0.991 17 G CA 0.624 45.737 45.100 0.022 0.000 0.689 17 G HN 1.912 nan 8.290 nan 0.000 0.522 18 A N -0.774 122.060 122.820 0.023 0.000 2.604 18 A HA 0.892 5.211 4.320 -0.000 0.000 0.295 18 A C -2.834 174.765 177.584 0.025 0.000 1.067 18 A CA -0.719 51.330 52.037 0.020 0.000 0.683 18 A CB 1.701 20.710 19.000 0.016 0.000 1.281 18 A HN 0.290 nan 8.150 nan 0.000 0.407 19 P HA 0.480 nan 4.420 nan 0.000 0.274 19 P C 0.092 177.408 177.300 0.027 0.000 1.237 19 P CA 0.090 63.204 63.100 0.025 0.000 0.793 19 P CB 0.931 32.643 31.700 0.020 0.000 0.977 20 A N 1.488 124.328 122.820 0.032 0.000 2.425 20 A HA 0.209 4.529 4.320 -0.000 0.000 0.242 20 A C 0.205 177.806 177.584 0.028 0.000 1.077 20 A CA 0.244 52.301 52.037 0.033 0.000 0.781 20 A CB -0.300 18.724 19.000 0.040 0.000 1.020 20 A HN 0.573 nan 8.150 nan 0.000 0.494 21 D N 1.121 121.537 120.400 0.026 0.000 2.473 21 D HA 0.492 5.131 4.640 -0.000 0.000 0.253 21 D C 0.707 177.028 176.300 0.034 0.000 1.233 21 D CA 0.216 54.230 54.000 0.024 0.000 0.908 21 D CB 1.469 42.274 40.800 0.010 0.000 1.170 21 D HN 0.441 nan 8.370 nan 0.000 0.558 22 A N 3.629 126.486 122.820 0.063 0.000 2.015 22 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 22 A C 1.806 179.416 177.584 0.045 0.000 1.163 22 A CA 1.315 53.425 52.037 0.122 0.000 0.646 22 A CB -0.260 18.855 19.000 0.193 0.000 0.806 22 A HN 0.694 nan 8.150 nan 0.000 0.448 23 E N -0.085 120.118 120.200 0.006 0.000 2.051 23 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 23 E C 2.232 178.767 176.600 -0.109 0.000 0.991 23 E CA 1.084 57.448 56.400 -0.060 0.000 0.799 23 E CB -0.127 29.557 29.700 -0.027 0.000 0.748 23 E HN 0.576 nan 8.360 nan 0.000 0.449 24 R N -0.399 120.063 120.500 -0.063 0.000 2.092 24 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 24 R C 2.471 178.721 176.300 -0.084 0.000 1.119 24 R CA 1.068 57.129 56.100 -0.064 0.000 0.970 24 R CB -0.424 29.857 30.300 -0.032 0.000 0.864 24 R HN 0.281 nan 8.270 nan 0.000 0.440 25 G N 0.917 109.679 108.800 -0.063 0.000 2.421 25 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 25 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 25 G C 1.421 176.193 174.900 -0.213 0.000 1.171 25 G CA 0.632 45.708 45.100 -0.039 0.000 0.775 25 G HN 0.263 nan 8.290 nan 0.000 0.543 26 R N 0.635 120.796 120.500 -0.566 0.000 2.096 26 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 26 R C 2.811 178.773 176.300 -0.564 0.000 1.139 26 R CA 1.744 57.115 56.100 -1.216 0.000 0.952 26 R CB -0.473 28.991 30.300 -1.394 0.000 0.854 26 R HN 0.281 nan 8.270 nan 0.000 0.436 27 A N 1.002 123.630 122.820 -0.320 0.000 1.902 27 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 27 A C 2.052 179.566 177.584 -0.116 0.000 1.181 27 A CA 1.320 53.249 52.037 -0.180 0.000 0.623 27 A CB -0.575 18.351 19.000 -0.123 0.000 0.818 27 A HN 0.414 nan 8.150 nan 0.000 0.443 28 L N -1.837 119.334 121.223 -0.087 0.000 2.056 28 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 28 L C 2.165 179.033 176.870 -0.003 0.000 1.078 28 L CA 2.007 56.825 54.840 -0.036 0.000 0.749 28 L CB -0.727 41.324 42.059 -0.013 0.000 0.901 28 L HN 0.401 nan 8.230 nan 0.000 0.433 29 F N -0.407 119.459 119.950 -0.139 0.000 2.134 29 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 29 F C 1.971 177.732 175.800 -0.064 0.000 1.097 29 F CA 1.626 59.587 58.000 -0.065 0.000 1.264 29 F CB -0.048 38.922 39.000 -0.050 0.000 1.001 29 F HN 0.022 nan 8.300 nan 0.000 0.479 30 L N -0.141 121.110 121.223 0.047 0.000 2.492 30 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 30 L C 1.258 178.100 176.870 -0.047 0.000 1.132 30 L CA 0.148 54.993 54.840 0.008 0.000 0.850 30 L CB -0.947 41.098 42.059 -0.024 0.000 0.966 30 L HN 0.108 nan 8.230 nan 0.000 0.454 31 S N -0.624 115.038 115.700 -0.064 0.000 2.576 31 S HA 0.093 4.562 4.470 -0.000 0.000 0.272 31 S C 0.303 174.868 174.600 -0.060 0.000 1.352 31 S CA -0.511 57.654 58.200 -0.057 0.000 1.021 31 S CB 0.786 63.954 63.200 -0.053 0.000 0.887 31 S HN 0.059 nan 8.310 nan 0.000 0.542 32 T N 3.350 117.877 114.554 -0.044 0.000 2.744 32 T HA 0.340 4.689 4.350 -0.000 0.000 0.291 32 T C -0.299 174.379 174.700 -0.037 0.000 0.957 32 T CA -0.555 61.520 62.100 -0.041 0.000 1.002 32 T CB 0.777 69.627 68.868 -0.030 0.000 0.919 32 T HN 0.552 nan 8.240 nan 0.000 0.468 33 Q N 1.649 121.426 119.800 -0.039 0.000 2.235 33 Q HA 0.391 4.731 4.340 -0.000 0.000 0.256 33 Q C 0.908 176.893 176.000 -0.025 0.000 0.951 33 Q CA -0.398 55.386 55.803 -0.032 0.000 0.890 33 Q CB 1.860 30.576 28.738 -0.035 0.000 1.279 33 Q HN 0.849 nan 8.270 nan 0.000 0.444 34 T N -3.228 111.314 114.554 -0.021 0.000 3.044 34 T HA 0.204 4.553 4.350 -0.000 0.000 0.260 34 T C 1.092 175.783 174.700 -0.014 0.000 1.019 34 T CA 0.315 62.405 62.100 -0.017 0.000 0.921 34 T CB 0.266 69.125 68.868 -0.015 0.000 1.053 34 T HN 0.623 nan 8.240 nan 0.000 0.533 35 G N 0.327 109.118 108.800 -0.015 0.000 3.126 35 G HA2 0.561 4.521 3.960 -0.000 0.000 0.224 35 G HA3 0.561 4.521 3.960 -0.000 0.000 0.224 35 G C 0.649 175.543 174.900 -0.010 0.000 1.142 35 G CA 0.048 45.141 45.100 -0.012 0.000 0.759 35 G HN 0.667 nan 8.290 nan 0.000 0.550 36 G N 0.038 108.831 108.800 -0.011 0.000 2.940 36 G HA2 0.417 4.377 3.960 -0.000 0.000 0.164 36 G HA3 0.417 4.377 3.960 -0.000 0.000 0.164 36 G C -0.505 174.390 174.900 -0.007 0.000 1.326 36 G CA -0.390 44.705 45.100 -0.008 0.000 1.020 36 G HN 0.209 nan 8.290 nan 0.000 0.586 37 K N 1.397 121.794 120.400 -0.005 0.000 2.326 37 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 37 K C -1.322 175.273 176.600 -0.008 0.000 1.018 37 K CA -0.723 55.562 56.287 -0.004 0.000 0.962 37 K CB 1.615 34.115 32.500 -0.000 0.000 0.953 37 K HN 0.437 nan 8.250 nan 0.000 0.475 38 P HA -0.190 nan 4.420 nan 0.000 0.220 38 P C 0.625 177.918 177.300 -0.011 0.000 1.148 38 P CA 1.234 64.328 63.100 -0.009 0.000 0.803 38 P CB 0.117 31.813 31.700 -0.007 0.000 0.782 39 D N -0.375 120.019 120.400 -0.009 0.000 2.349 39 D HA -0.038 4.601 4.640 -0.000 0.000 0.224 39 D C 0.169 176.459 176.300 -0.017 0.000 1.029 39 D CA 0.594 54.588 54.000 -0.011 0.000 0.879 39 D CB -0.870 39.925 40.800 -0.007 0.000 0.906 39 D HN 0.180 nan 8.370 nan 0.000 0.528 40 T N -1.663 112.880 114.554 -0.018 0.000 3.317 40 T HA 0.333 4.682 4.350 -0.000 0.000 0.361 40 T C -2.169 172.510 174.700 -0.035 0.000 1.499 40 T CA -1.347 60.735 62.100 -0.029 0.000 1.529 40 T CB 1.831 70.686 68.868 -0.022 0.000 0.997 40 T HN -0.219 nan 8.240 nan 0.000 0.624 41 P HA 0.105 nan 4.420 nan 0.000 0.229 41 P C 0.403 177.668 177.300 -0.058 0.000 1.160 41 P CA 0.439 63.515 63.100 -0.040 0.000 0.777 41 P CB 0.420 32.100 31.700 -0.033 0.000 0.814 42 S N -2.461 113.191 115.700 -0.079 0.000 2.596 42 S HA 0.299 4.768 4.470 -0.000 0.000 0.270 42 S C 1.012 175.499 174.600 -0.188 0.000 1.155 42 S CA -0.598 57.525 58.200 -0.127 0.000 0.827 42 S CB 0.429 63.561 63.200 -0.113 0.000 1.130 42 S HN -0.002 nan 8.310 nan 0.000 0.467 43 C N 1.380 120.476 119.300 -0.341 0.000 2.410 43 C HA 0.006 4.466 4.460 -0.000 0.000 0.281 43 C C 2.642 177.379 174.990 -0.422 0.000 1.318 43 C CA 1.285 60.000 59.018 -0.505 0.000 1.776 43 C CB -1.538 25.403 27.740 -1.332 0.000 1.942 43 C HN 0.943 nan 8.230 nan 0.000 0.508 44 T N 0.566 114.912 114.554 -0.347 0.000 3.007 44 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 44 T C 1.722 176.397 174.700 -0.041 0.000 1.107 44 T CA 1.592 63.647 62.100 -0.075 0.000 1.118 44 T CB -0.297 68.547 68.868 -0.040 0.000 0.889 44 T HN 0.632 nan 8.240 nan 0.000 0.506 45 T N 0.140 114.642 114.554 -0.085 0.000 2.759 45 T HA -0.111 4.238 4.350 -0.000 0.000 0.269 45 T C 2.015 176.666 174.700 -0.083 0.000 1.042 45 T CA 1.280 63.340 62.100 -0.067 0.000 1.140 45 T CB -0.283 68.543 68.868 -0.069 0.000 0.864 45 T HN 0.488 nan 8.240 nan 0.000 0.455 46 C N -0.571 118.639 119.300 -0.150 0.000 2.800 46 C HA 0.217 4.677 4.460 -0.000 0.000 0.379 46 C C 2.156 176.998 174.990 -0.246 0.000 1.304 46 C CA -0.489 58.387 59.018 -0.237 0.000 1.960 46 C CB -0.457 27.046 27.740 -0.394 0.000 2.599 46 C HN 0.579 nan 8.230 nan 0.000 0.578 47 H N 0.849 119.954 119.070 0.059 0.000 2.575 47 H HA 0.303 4.859 4.556 -0.001 0.000 0.267 47 H C 1.480 176.920 175.328 0.186 0.000 0.966 47 H CA 1.207 57.348 56.048 0.156 0.000 1.165 47 H CB -0.015 29.963 29.762 0.361 0.000 1.433 47 H HN 0.550 nan 8.280 nan 0.000 0.544 48 G N 0.203 109.139 108.800 0.227 0.000 2.829 48 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.628 48 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.628 48 G C 0.840 175.920 174.900 0.300 0.000 1.412 48 G CA 0.059 45.276 45.100 0.196 0.000 0.864 48 G HN 0.440 nan 8.290 nan 0.000 0.544 49 A N -0.732 122.225 122.820 0.228 0.000 2.081 49 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 49 A C 1.107 178.857 177.584 0.277 0.000 1.158 49 A CA 1.883 54.083 52.037 0.271 0.000 0.724 49 A CB 0.101 19.204 19.000 0.171 0.000 0.826 49 A HN 0.983 nan 8.150 nan 0.000 0.463 50 D N 0.433 120.951 120.400 0.196 0.000 2.460 50 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 50 D C 0.931 177.288 176.300 0.094 0.000 1.079 50 D CA -0.080 53.999 54.000 0.131 0.000 0.864 50 D CB 1.363 42.214 40.800 0.084 0.000 1.048 50 D HN 0.121 nan 8.370 nan 0.000 0.523 51 V N 2.061 121.994 119.914 0.032 0.000 3.592 51 V HA -0.001 4.119 4.120 -0.000 0.000 0.272 51 V C 1.612 177.670 176.094 -0.060 0.000 1.228 51 V CA 1.329 63.617 62.300 -0.020 0.000 1.173 51 V CB -1.283 30.436 31.823 -0.174 0.000 0.873 51 V HN 0.603 nan 8.190 nan 0.000 0.476 52 T N -2.404 112.117 114.554 -0.054 0.000 3.113 52 T HA 0.174 4.523 4.350 -0.000 0.000 0.256 52 T C 0.964 175.650 174.700 -0.023 0.000 1.131 52 T CA -0.026 62.042 62.100 -0.054 0.000 1.074 52 T CB -0.038 68.797 68.868 -0.055 0.000 0.944 52 T HN 0.496 nan 8.240 nan 0.000 0.516 53 R N 1.086 121.589 120.500 0.005 0.000 2.674 53 R HA 0.772 5.112 4.340 -0.000 0.000 0.266 53 R C 0.115 176.431 176.300 0.026 0.000 1.016 53 R CA -0.537 55.572 56.100 0.015 0.000 1.062 53 R CB 0.896 31.213 30.300 0.029 0.000 1.142 53 R HN 0.312 nan 8.270 nan 0.000 0.517 54 A N 0.626 123.457 122.820 0.018 0.000 2.425 54 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 54 A C 0.573 178.181 177.584 0.039 0.000 1.077 54 A CA 0.379 52.428 52.037 0.021 0.000 0.781 54 A CB 0.241 19.244 19.000 0.005 0.000 1.020 54 A HN 0.747 nan 8.150 nan 0.000 0.494 55 G N -0.266 108.562 108.800 0.046 0.000 2.971 55 G HA2 0.638 4.598 3.960 -0.000 0.000 0.235 55 G HA3 0.638 4.598 3.960 -0.000 0.000 0.235 55 G C -0.686 174.204 174.900 -0.016 0.000 1.351 55 G CA 0.085 45.206 45.100 0.034 0.000 1.039 55 G HN 1.229 nan 8.290 nan 0.000 0.563 56 Q N -1.013 118.753 119.800 -0.057 0.000 2.647 56 Q HA 0.350 4.689 4.340 -0.000 0.000 0.283 56 Q C -0.501 175.446 176.000 -0.088 0.000 0.943 56 Q CA -0.508 55.257 55.803 -0.062 0.000 0.813 56 Q CB 0.326 29.045 28.738 -0.032 0.000 1.477 56 Q HN 0.895 nan 8.270 nan 0.000 0.393 57 T N -0.681 113.830 114.554 -0.070 0.000 2.698 57 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 57 T C 1.112 175.788 174.700 -0.040 0.000 1.007 57 T CA 0.002 62.066 62.100 -0.060 0.000 0.980 57 T CB 0.630 69.481 68.868 -0.028 0.000 1.036 57 T HN 0.677 nan 8.240 nan 0.000 0.526 58 R N -0.012 120.473 120.500 -0.026 0.000 2.193 58 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 58 R C 2.331 178.625 176.300 -0.009 0.000 1.110 58 R CA 1.610 57.700 56.100 -0.016 0.000 0.988 58 R CB -0.633 29.664 30.300 -0.006 0.000 0.871 58 R HN 0.916 nan 8.270 nan 0.000 0.458 59 T N -3.895 110.656 114.554 -0.005 0.000 3.086 59 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 59 T C 1.251 175.948 174.700 -0.005 0.000 1.074 59 T CA 0.381 62.480 62.100 -0.001 0.000 0.988 59 T CB 1.000 69.871 68.868 0.005 0.000 0.988 59 T HN 0.350 nan 8.240 nan 0.000 0.530 60 G N 0.408 109.202 108.800 -0.011 0.000 2.159 60 G HA2 0.036 3.996 3.960 -0.000 0.000 0.227 60 G HA3 0.036 3.996 3.960 -0.000 0.000 0.227 60 G C 0.176 175.069 174.900 -0.011 0.000 0.986 60 G CA 0.015 45.108 45.100 -0.011 0.000 0.651 60 G HN 1.012 nan 8.290 nan 0.000 0.523 61 K N 0.640 121.033 120.400 -0.012 0.000 2.298 61 K HA 0.726 5.046 4.320 -0.000 0.000 0.280 61 K C 0.367 176.954 176.600 -0.021 0.000 1.032 61 K CA 0.587 56.867 56.287 -0.011 0.000 0.958 61 K CB 0.767 33.264 32.500 -0.004 0.000 0.978 61 K HN 1.370 nan 8.250 nan 0.000 0.472 62 E N 1.820 122.009 120.200 -0.018 0.000 2.413 62 E HA 0.349 4.699 4.350 -0.000 0.000 0.263 62 E C -0.363 176.218 176.600 -0.031 0.000 1.015 62 E CA -0.065 56.323 56.400 -0.021 0.000 0.916 62 E CB 0.220 29.912 29.700 -0.014 0.000 0.947 62 E HN 0.459 nan 8.360 nan 0.000 0.440 63 I N 2.645 123.195 120.570 -0.034 0.000 2.465 63 I HA 0.562 4.731 4.170 -0.000 0.000 0.291 63 I C 0.596 176.701 176.117 -0.020 0.000 1.014 63 I CA -1.100 60.174 61.300 -0.044 0.000 1.093 63 I CB 1.787 39.751 38.000 -0.059 0.000 1.267 63 I HN 0.804 nan 8.210 nan 0.000 0.431 64 A N 7.339 130.138 122.820 -0.035 0.000 2.466 64 A HA 0.369 4.689 4.320 -0.000 0.000 0.238 64 A C -2.352 175.218 177.584 -0.024 0.000 1.074 64 A CA -0.801 51.214 52.037 -0.037 0.000 0.774 64 A CB -0.672 18.291 19.000 -0.062 0.000 1.015 64 A HN 0.432 nan 8.150 nan 0.000 0.498 65 P HA -0.013 nan 4.420 nan 0.000 0.264 65 P C 0.665 177.919 177.300 -0.076 0.000 1.179 65 P CA 0.170 63.253 63.100 -0.029 0.000 0.763 65 P CB 0.351 32.022 31.700 -0.048 0.000 0.806 66 L N 1.506 122.686 121.223 -0.073 0.000 2.395 66 L HA 0.024 4.364 4.340 -0.000 0.000 0.218 66 L C 1.087 177.854 176.870 -0.171 0.000 1.130 66 L CA 0.322 55.075 54.840 -0.145 0.000 0.826 66 L CB -0.323 41.638 42.059 -0.164 0.000 0.941 66 L HN 0.406 nan 8.230 nan 0.000 0.451 67 A N 0.289 123.013 122.820 -0.161 0.000 2.450 67 A HA 0.225 4.545 4.320 -0.000 0.000 0.255 67 A C -1.644 175.836 177.584 -0.173 0.000 1.096 67 A CA -1.062 50.873 52.037 -0.169 0.000 0.778 67 A CB 0.077 18.975 19.000 -0.170 0.000 1.031 67 A HN 0.002 nan 8.150 nan 0.000 0.494 68 P HA -0.154 nan 4.420 nan 0.000 0.220 68 P C 1.679 178.911 177.300 -0.112 0.000 1.148 68 P CA 1.759 64.767 63.100 -0.153 0.000 0.803 68 P CB 0.066 31.719 31.700 -0.079 0.000 0.782 69 S N -0.694 114.946 115.700 -0.101 0.000 2.419 69 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 69 S C 1.929 176.482 174.600 -0.079 0.000 1.016 69 S CA 1.277 59.428 58.200 -0.082 0.000 0.974 69 S CB -1.118 62.033 63.200 -0.080 0.000 0.786 69 S HN 0.141 nan 8.310 nan 0.000 0.492 70 A N 0.428 123.194 122.820 -0.091 0.000 2.085 70 A HA 0.391 4.711 4.320 -0.000 0.000 0.208 70 A C 1.033 178.565 177.584 -0.086 0.000 1.191 70 A CA 0.530 52.520 52.037 -0.079 0.000 0.799 70 A CB 0.238 19.195 19.000 -0.073 0.000 0.877 70 A HN 0.438 nan 8.150 nan 0.000 0.473 71 T N 1.187 115.671 114.554 -0.116 0.000 3.068 71 T HA 0.364 4.714 4.350 -0.000 0.000 0.364 71 T C -2.363 172.247 174.700 -0.150 0.000 1.161 71 T CA -0.885 61.138 62.100 -0.128 0.000 1.155 71 T CB 1.593 70.368 68.868 -0.156 0.000 1.060 71 T HN -0.022 nan 8.240 nan 0.000 0.513 72 P HA -0.142 nan 4.420 nan 0.000 0.217 72 P C 1.062 178.293 177.300 -0.115 0.000 1.148 72 P CA 1.141 64.181 63.100 -0.100 0.000 0.834 72 P CB 0.141 31.800 31.700 -0.068 0.000 0.783 73 D N -2.394 117.932 120.400 -0.124 0.000 2.395 73 D HA 0.013 4.652 4.640 -0.000 0.000 0.226 73 D C 0.293 176.481 176.300 -0.187 0.000 1.146 73 D CA -0.121 53.810 54.000 -0.115 0.000 0.830 73 D CB -0.223 40.533 40.800 -0.073 0.000 0.958 73 D HN -0.004 nan 8.370 nan 0.000 0.501 74 R N 0.541 120.838 120.500 -0.339 0.000 2.640 74 R HA 0.003 4.342 4.340 -0.000 0.000 0.270 74 R C 0.289 176.244 176.300 -0.576 0.000 1.024 74 R CA -0.077 55.601 56.100 -0.703 0.000 1.085 74 R CB -0.297 29.303 30.300 -1.166 0.000 0.963 74 R HN 0.158 nan 8.270 nan 0.000 0.426 75 F N -0.916 119.038 119.950 0.006 0.000 3.091 75 F HA -0.240 4.287 4.527 -0.000 0.000 0.288 75 F C 1.202 177.015 175.800 0.022 0.000 0.907 75 F CA 1.235 59.251 58.000 0.027 0.000 1.028 75 F CB -2.800 36.212 39.000 0.020 0.000 1.022 75 F HN 0.620 nan 8.300 nan 0.000 0.665 76 T N -4.917 109.694 114.554 0.095 0.000 3.040 76 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 76 T C 0.062 174.800 174.700 0.063 0.000 1.005 76 T CA 0.335 62.473 62.100 0.064 0.000 0.906 76 T CB 0.770 69.649 68.868 0.018 0.000 1.082 76 T HN 0.294 nan 8.240 nan 0.000 0.531 77 D N 0.874 121.327 120.400 0.088 0.000 2.462 77 D HA 0.403 5.042 4.640 -0.000 0.000 0.245 77 D C 0.705 177.070 176.300 0.109 0.000 1.122 77 D CA -0.353 53.697 54.000 0.084 0.000 0.864 77 D CB 2.059 42.908 40.800 0.083 0.000 1.098 77 D HN 0.001 nan 8.370 nan 0.000 0.541 78 S N 2.161 117.910 115.700 0.081 0.000 2.370 78 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 78 S C 1.975 176.635 174.600 0.099 0.000 1.033 78 S CA 1.327 59.576 58.200 0.081 0.000 1.011 78 S CB 0.030 63.250 63.200 0.034 0.000 0.852 78 S HN 0.667 nan 8.310 nan 0.000 0.457 79 A N 1.848 124.715 122.820 0.080 0.000 1.902 79 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 79 A C 2.101 179.745 177.584 0.099 0.000 1.181 79 A CA 1.712 53.791 52.037 0.070 0.000 0.623 79 A CB -0.555 18.474 19.000 0.047 0.000 0.818 79 A HN 0.463 nan 8.150 nan 0.000 0.443 80 R N -0.404 120.182 120.500 0.143 0.000 2.081 80 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 80 R C 1.864 178.365 176.300 0.335 0.000 1.131 80 R CA 1.766 58.012 56.100 0.243 0.000 0.960 80 R CB -0.480 29.975 30.300 0.260 0.000 0.856 80 R HN 0.251 nan 8.270 nan 0.000 0.436 81 V N 1.449 121.537 119.914 0.288 0.000 2.295 81 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 81 V C 2.280 178.534 176.094 0.267 0.000 1.049 81 V CA 1.926 64.418 62.300 0.321 0.000 1.024 81 V CB -0.445 31.562 31.823 0.306 0.000 0.648 81 V HN 0.382 nan 8.190 nan 0.000 0.447 82 E N 0.049 120.370 120.200 0.200 0.000 2.106 82 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 82 E C 2.219 178.865 176.600 0.076 0.000 0.984 82 E CA 1.122 57.611 56.400 0.148 0.000 0.806 82 E CB -0.182 29.590 29.700 0.121 0.000 0.750 82 E HN 0.629 nan 8.360 nan 0.000 0.458 83 K N 0.009 120.422 120.400 0.020 0.000 2.002 83 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 83 K C 1.971 178.443 176.600 -0.214 0.000 1.048 83 K CA 1.550 57.739 56.287 -0.164 0.000 0.930 83 K CB -0.228 32.096 32.500 -0.293 0.000 0.714 83 K HN 0.073 nan 8.250 nan 0.000 0.438 84 W N 1.084 122.437 121.300 0.087 0.000 2.409 84 W HA 0.015 4.675 4.660 -0.001 0.000 0.299 84 W C 1.992 178.567 176.519 0.093 0.000 1.203 84 W CA 0.252 57.657 57.345 0.099 0.000 1.298 84 W CB -0.161 29.379 29.460 0.133 0.000 1.127 84 W HN 0.028 nan 8.180 nan 0.000 0.528 85 L N -0.001 121.392 121.223 0.284 0.000 2.083 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 85 L C 2.663 179.594 176.870 0.102 0.000 1.083 85 L CA 1.413 56.355 54.840 0.170 0.000 0.752 85 L CB -1.401 40.716 42.059 0.097 0.000 0.899 85 L HN 0.142 nan 8.230 nan 0.000 0.433 86 G N -0.020 108.821 108.800 0.068 0.000 2.480 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 86 G C 1.711 176.627 174.900 0.026 0.000 1.200 86 G CA 0.591 45.705 45.100 0.024 0.000 0.782 86 G HN 0.270 nan 8.290 nan 0.000 0.554 87 R N 0.171 120.682 120.500 0.018 0.000 2.073 87 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 87 R C 2.479 178.839 176.300 0.099 0.000 1.134 87 R CA 1.377 57.496 56.100 0.032 0.000 0.952 87 R CB -0.351 29.943 30.300 -0.010 0.000 0.850 87 R HN 0.271 nan 8.270 nan 0.000 0.433 88 N N 0.477 119.281 118.700 0.173 0.000 2.171 88 N HA -0.104 4.635 4.740 -0.000 0.000 0.184 88 N C 1.864 177.429 175.510 0.091 0.000 1.021 88 N CA 1.115 54.266 53.050 0.167 0.000 0.854 88 N CB -0.536 38.103 38.487 0.252 0.000 0.994 88 N HN 0.216 nan 8.380 nan 0.000 0.426 89 c N 0.830 119.475 118.600 0.075 0.000 2.446 89 c HA -0.010 4.560 4.570 -0.000 0.000 0.277 89 c C 2.472 176.575 174.090 0.021 0.000 1.275 89 c CA 0.265 56.615 56.329 0.036 0.000 1.727 89 c CB -1.424 41.098 42.510 0.020 0.000 2.010 89 c HN 0.495 nan 8.230 nan 0.000 0.486 90 N N 1.016 119.730 118.700 0.024 0.000 2.120 90 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 90 N C 1.879 177.397 175.510 0.012 0.000 1.024 90 N CA 1.755 54.812 53.050 0.013 0.000 0.852 90 N CB -0.148 38.345 38.487 0.010 0.000 1.003 90 N HN 0.396 nan 8.380 nan 0.000 0.424 91 S N -0.446 115.267 115.700 0.023 0.000 2.368 91 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 91 S C 2.039 176.642 174.600 0.004 0.000 1.030 91 S CA 0.790 59.000 58.200 0.017 0.000 0.999 91 S CB -0.181 63.037 63.200 0.031 0.000 0.844 91 S HN 0.093 nan 8.310 nan 0.000 0.459 92 V N 1.374 121.289 119.914 0.001 0.000 2.300 92 V HA 0.052 4.171 4.120 -0.000 0.000 0.241 92 V C 1.945 178.027 176.094 -0.019 0.000 1.034 92 V CA 1.329 63.618 62.300 -0.018 0.000 1.021 92 V CB -0.426 31.378 31.823 -0.033 0.000 0.662 92 V HN 0.407 nan 8.190 nan 0.000 0.458 93 I N -0.153 120.409 120.570 -0.014 0.000 3.035 93 I HA 0.252 4.422 4.170 -0.000 0.000 0.271 93 I C 1.790 177.901 176.117 -0.011 0.000 1.190 93 I CA 1.115 62.406 61.300 -0.015 0.000 1.472 93 I CB 0.144 38.136 38.000 -0.014 0.000 1.116 93 I HN 0.518 nan 8.210 nan 0.000 0.443 94 G N 1.973 110.769 108.800 -0.006 0.000 2.184 94 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.206 94 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.206 94 G C 0.328 175.226 174.900 -0.004 0.000 0.995 94 G CA 0.078 45.175 45.100 -0.005 0.000 0.651 94 G HN 0.501 nan 8.290 nan 0.000 0.511 95 R N -0.796 119.702 120.500 -0.004 0.000 2.747 95 R HA 0.639 4.979 4.340 -0.000 0.000 0.272 95 R C -1.680 174.618 176.300 -0.003 0.000 1.032 95 R CA -1.009 55.089 56.100 -0.004 0.000 0.896 95 R CB 0.289 30.586 30.300 -0.006 0.000 1.253 95 R HN -0.059 nan 8.270 nan 0.000 0.461 96 D N 0.300 120.698 120.400 -0.004 0.000 2.382 96 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 96 D C -0.123 176.168 176.300 -0.014 0.000 1.146 96 D CA -0.205 53.792 54.000 -0.005 0.000 0.897 96 D CB 0.643 41.440 40.800 -0.005 0.000 1.197 96 D HN 0.396 nan 8.370 nan 0.000 0.432 97 c N 1.216 119.802 118.600 -0.024 0.000 2.652 97 c HA 0.331 4.901 4.570 -0.000 0.000 0.412 97 c C 1.254 175.309 174.090 -0.059 0.000 1.294 97 c CA -0.515 55.788 56.329 -0.044 0.000 2.127 97 c CB -0.140 42.332 42.510 -0.063 0.000 2.691 97 c HN 0.649 nan 8.230 nan 0.000 0.615 98 T N 1.082 115.604 114.554 -0.054 0.000 2.828 98 T HA 0.223 4.572 4.350 -0.000 0.000 0.290 98 T C -1.783 172.866 174.700 -0.085 0.000 1.019 98 T CA -1.107 60.966 62.100 -0.046 0.000 1.031 98 T CB 0.614 69.466 68.868 -0.026 0.000 1.001 98 T HN 0.450 nan 8.240 nan 0.000 0.531 99 P HA 0.008 nan 4.420 nan 0.000 0.216 99 P C 1.804 179.075 177.300 -0.048 0.000 1.150 99 P CA 1.334 64.409 63.100 -0.042 0.000 0.837 99 P CB -0.487 31.270 31.700 0.095 0.000 0.786 100 G N 0.059 108.849 108.800 -0.017 0.000 2.418 100 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 100 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 100 G C 1.468 176.346 174.900 -0.037 0.000 1.158 100 G CA 0.614 45.709 45.100 -0.008 0.000 0.771 100 G HN 0.277 nan 8.290 nan 0.000 0.545 101 E N 0.387 120.551 120.200 -0.059 0.000 2.077 101 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 101 E C 2.540 179.078 176.600 -0.103 0.000 0.989 101 E CA 0.945 57.308 56.400 -0.061 0.000 0.800 101 E CB -0.057 29.611 29.700 -0.053 0.000 0.746 101 E HN 0.365 nan 8.360 nan 0.000 0.452 102 K N 0.611 120.879 120.400 -0.219 0.000 2.063 102 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 102 K C 2.246 178.701 176.600 -0.241 0.000 1.048 102 K CA 1.151 57.210 56.287 -0.380 0.000 0.928 102 K CB -0.199 31.734 32.500 -0.946 0.000 0.713 102 K HN 0.060 nan 8.250 nan 0.000 0.442 103 A N 2.192 124.943 122.820 -0.114 0.000 1.865 103 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 103 A C 1.701 179.295 177.584 0.017 0.000 1.191 103 A CA 2.100 54.167 52.037 0.050 0.000 0.623 103 A CB -0.571 18.483 19.000 0.090 0.000 0.826 103 A HN 0.199 nan 8.150 nan 0.000 0.444 104 D N 0.043 120.445 120.400 0.003 0.000 2.104 104 D HA -0.140 4.499 4.640 -0.000 0.000 0.194 104 D C 1.975 178.302 176.300 0.044 0.000 0.994 104 D CA 1.236 55.248 54.000 0.020 0.000 0.830 104 D CB -0.482 40.321 40.800 0.006 0.000 0.959 104 D HN 0.446 nan 8.370 nan 0.000 0.452 105 L N 0.209 121.448 121.223 0.026 0.000 2.012 105 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 105 L C 2.604 179.482 176.870 0.012 0.000 1.073 105 L CA 0.858 55.743 54.840 0.074 0.000 0.748 105 L CB -0.353 41.745 42.059 0.065 0.000 0.891 105 L HN 0.041 nan 8.230 nan 0.000 0.431 106 L N -0.871 120.294 121.223 -0.097 0.000 2.141 106 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 106 L C 2.805 179.587 176.870 -0.146 0.000 1.094 106 L CA 0.794 55.480 54.840 -0.257 0.000 0.763 106 L CB -0.658 41.249 42.059 -0.254 0.000 0.908 106 L HN 0.242 nan 8.230 nan 0.000 0.437 107 A N -0.473 122.333 122.820 -0.024 0.000 1.933 107 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 107 A C 1.995 179.610 177.584 0.050 0.000 1.175 107 A CA 1.605 53.651 52.037 0.014 0.000 0.628 107 A CB -0.856 18.172 19.000 0.047 0.000 0.814 107 A HN 0.627 nan 8.150 nan 0.000 0.444 108 W N 0.468 121.707 121.300 -0.101 0.000 2.407 108 W HA -0.028 4.632 4.660 0.000 0.000 0.305 108 W C 1.742 178.180 176.519 -0.134 0.000 1.196 108 W CA 1.555 58.837 57.345 -0.105 0.000 1.311 108 W CB -0.444 28.950 29.460 -0.109 0.000 1.135 108 W HN 0.220 nan 8.180 nan 0.000 0.514 109 L N 0.852 121.919 121.223 -0.261 0.000 2.079 109 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 109 L C 2.635 179.358 176.870 -0.245 0.000 1.081 109 L CA 1.492 56.058 54.840 -0.457 0.000 0.752 109 L CB -1.328 40.545 42.059 -0.309 0.000 0.896 109 L HN 0.099 nan 8.230 nan 0.000 0.433 110 A N -0.233 122.494 122.820 -0.155 0.000 2.067 110 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 110 A C 2.288 179.832 177.584 -0.067 0.000 1.158 110 A CA 1.397 53.438 52.037 0.006 0.000 0.661 110 A CB -0.464 18.534 19.000 -0.003 0.000 0.801 110 A HN 0.389 nan 8.150 nan 0.000 0.452 111 A N -1.275 121.446 122.820 -0.165 0.000 2.251 111 A HA 0.253 4.572 4.320 -0.000 0.000 0.209 111 A C 1.068 178.517 177.584 -0.225 0.000 1.187 111 A CA 0.013 51.954 52.037 -0.159 0.000 0.823 111 A CB -0.054 18.864 19.000 -0.136 0.000 0.846 111 A HN 0.455 nan 8.150 nan 0.000 0.486 112 Q N 0.000 119.606 119.800 -0.323 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 112 Q CA 0.000 55.600 55.803 -0.338 0.000 1.022 112 Q CB 0.000 28.415 28.738 -0.538 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481