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 3be3_1_A DATA FIRST_RESID 6 DATA SEQUENCE QDFRPGVYRH YKGDHYLALG LARADETDEV VVVYTRLYAR AGLPXSTRLL DATA SEQUENCE RIWNETVDTG AGPQPRFAYV GHVTPE 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.000 6 Q C 0.000 176.033 176.000 0.055 0.000 0.000 6 Q CA 0.000 55.830 55.803 0.045 0.000 0.000 6 Q CB 0.000 28.754 28.738 0.026 0.000 0.000 7 D N 0.853 121.292 120.400 0.064 0.000 2.328 7 D HA 0.137 4.777 4.640 0.000 0.000 0.221 7 D C -0.285 176.048 176.300 0.055 0.000 1.072 7 D CA -0.072 53.953 54.000 0.042 0.000 0.850 7 D CB 0.182 41.001 40.800 0.032 0.000 0.922 7 D HN 0.089 nan 8.370 nan 0.000 0.516 8 F N 2.127 122.060 119.950 -0.027 0.000 2.518 8 F HA 0.147 4.674 4.527 0.000 0.000 0.359 8 F C 0.530 176.310 175.800 -0.034 0.000 1.118 8 F CA -0.287 57.696 58.000 -0.029 0.000 1.287 8 F CB 0.570 39.524 39.000 -0.076 0.000 1.132 8 F HN -0.357 nan 8.300 nan 0.000 0.587 9 R N 7.171 127.072 120.500 -0.998 0.000 2.371 9 R HA 0.423 4.763 4.340 0.000 0.000 0.312 9 R C -2.747 173.098 176.300 -0.759 0.000 0.980 9 R CA -2.035 53.632 56.100 -0.723 0.000 0.867 9 R CB 1.215 31.076 30.300 -0.730 0.000 1.163 9 R HN 0.395 nan 8.270 nan 0.000 0.492 10 P HA 0.333 nan 4.420 nan 0.000 0.272 10 P C -0.305 177.156 177.300 0.269 0.000 1.230 10 P CA 0.027 63.177 63.100 0.082 0.000 0.788 10 P CB 1.238 33.074 31.700 0.227 0.000 0.949 11 G N -0.677 108.377 108.800 0.422 0.000 2.332 11 G HA2 0.113 4.073 3.960 0.000 0.000 0.265 11 G HA3 0.113 4.073 3.960 0.000 0.000 0.265 11 G C -1.458 173.676 174.900 0.391 0.000 1.329 11 G CA -0.706 44.611 45.100 0.361 0.000 0.949 11 G HN 0.389 nan 8.290 nan 0.000 0.476 12 V N 0.797 120.782 119.914 0.119 0.000 2.530 12 V HA 0.608 4.728 4.120 0.000 0.000 0.282 12 V C -0.597 175.539 176.094 0.071 0.000 1.048 12 V CA 0.069 62.471 62.300 0.170 0.000 0.997 12 V CB 0.632 32.476 31.823 0.034 0.000 0.987 12 V HN 0.566 nan 8.190 nan 0.000 0.477 13 Y N 3.065 123.554 120.300 0.316 0.000 2.512 13 Y HA 0.603 5.153 4.550 0.000 0.000 0.348 13 Y C 0.190 176.296 175.900 0.344 0.000 0.990 13 Y CA -0.940 57.361 58.100 0.334 0.000 1.033 13 Y CB 1.859 40.600 38.460 0.468 0.000 1.259 13 Y HN 0.495 nan 8.280 nan 0.000 0.461 14 R N 2.687 123.386 120.500 0.332 0.000 2.343 14 R HA 0.253 4.593 4.340 0.000 0.000 0.320 14 R C -0.832 175.515 176.300 0.079 0.000 0.956 14 R CA -0.523 55.635 56.100 0.096 0.000 0.836 14 R CB 0.670 30.926 30.300 -0.072 0.000 1.151 14 R HN 0.868 nan 8.270 nan 0.000 0.450 15 H N 4.330 123.358 119.070 -0.071 0.000 2.707 15 H HA -0.072 4.484 4.556 0.000 0.000 0.359 15 H C 0.430 175.559 175.328 -0.331 0.000 1.113 15 H CA 0.343 56.128 56.048 -0.439 0.000 1.422 15 H CB 0.798 30.305 29.762 -0.424 0.000 1.443 15 H HN 0.811 nan 8.280 nan 0.000 0.591 16 Y N 2.868 122.584 120.300 -0.972 0.000 2.465 16 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 16 Y C 1.488 177.164 175.900 -0.373 0.000 1.150 16 Y CA 0.896 58.650 58.100 -0.577 0.000 1.293 16 Y CB -0.222 37.911 38.460 -0.545 0.000 0.977 16 Y HN 0.402 nan 8.280 nan 0.000 0.556 17 K N 0.186 120.102 120.400 -0.807 0.000 2.487 17 K HA 0.240 4.560 4.320 0.000 0.000 0.192 17 K C 1.452 177.914 176.600 -0.230 0.000 1.027 17 K CA 0.600 56.629 56.287 -0.430 0.000 1.054 17 K CB 0.015 32.313 32.500 -0.338 0.000 0.824 17 K HN 0.673 nan 8.250 nan 0.000 0.510 18 G N 1.003 109.673 108.800 -0.217 0.000 2.278 18 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 18 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 18 G C -0.318 174.389 174.900 -0.321 0.000 1.000 18 G CA -0.420 44.545 45.100 -0.225 0.000 0.635 18 G HN 0.237 nan 8.290 nan 0.000 0.495 19 D N 1.368 121.578 120.400 -0.315 0.000 2.304 19 D HA 0.455 5.095 4.640 0.000 0.000 0.247 19 D C 0.043 176.147 176.300 -0.327 0.000 1.089 19 D CA -0.049 53.695 54.000 -0.427 0.000 0.910 19 D CB 0.494 40.807 40.800 -0.810 0.000 1.199 19 D HN 0.387 nan 8.370 nan 0.000 0.426 20 H N 1.164 120.198 119.070 -0.059 0.000 2.481 20 H HA 0.319 4.875 4.556 0.000 0.000 0.339 20 H C -0.571 174.748 175.328 -0.015 0.000 1.131 20 H CA 0.015 56.112 56.048 0.083 0.000 1.301 20 H CB 0.875 30.686 29.762 0.081 0.000 1.476 20 H HN 0.366 nan 8.280 nan 0.000 0.529 21 Y N 0.495 121.090 120.300 0.490 0.000 2.553 21 Y HA 0.201 4.751 4.550 0.000 0.000 0.347 21 Y C -0.572 175.618 175.900 0.484 0.000 1.019 21 Y CA -1.050 57.357 58.100 0.512 0.000 1.032 21 Y CB 1.910 40.747 38.460 0.627 0.000 1.284 21 Y HN 0.364 nan 8.280 nan 0.000 0.466 22 L N 2.718 124.288 121.223 0.578 0.000 2.294 22 L HA 0.843 5.183 4.340 0.000 0.000 0.283 22 L C -0.526 176.621 176.870 0.461 0.000 1.015 22 L CA -0.625 54.488 54.840 0.454 0.000 0.831 22 L CB 0.535 42.777 42.059 0.305 0.000 1.217 22 L HN 0.664 nan 8.230 nan 0.000 0.420 23 A N 5.757 128.860 122.820 0.472 0.000 2.347 23 A HA 0.419 4.739 4.320 0.000 0.000 0.287 23 A C 0.813 178.561 177.584 0.272 0.000 1.199 23 A CA -0.347 51.876 52.037 0.309 0.000 0.851 23 A CB 0.048 19.186 19.000 0.230 0.000 1.118 23 A HN 0.960 nan 8.150 nan 0.000 0.525 24 L N 2.584 123.922 121.223 0.191 0.000 2.270 24 L HA 0.296 4.637 4.340 0.000 0.000 0.210 24 L C 1.373 178.325 176.870 0.137 0.000 1.104 24 L CA 1.017 55.948 54.840 0.151 0.000 0.804 24 L CB -0.329 41.790 42.059 0.100 0.000 0.937 24 L HN 0.925 nan 8.230 nan 0.000 0.450 25 G N -0.929 107.943 108.800 0.119 0.000 2.356 25 G HA2 0.196 4.156 3.960 0.000 0.000 0.288 25 G HA3 0.196 4.156 3.960 0.000 0.000 0.288 25 G C -1.614 173.221 174.900 -0.107 0.000 1.302 25 G CA -0.948 44.216 45.100 0.107 0.000 0.887 25 G HN -0.133 nan 8.290 nan 0.000 0.521 26 L N 0.227 121.357 121.223 -0.155 0.000 2.375 26 L HA 0.834 5.174 4.340 0.000 0.000 0.268 26 L C 0.695 177.465 176.870 -0.166 0.000 1.058 26 L CA -0.512 54.154 54.840 -0.291 0.000 0.803 26 L CB 1.614 43.491 42.059 -0.303 0.000 1.212 26 L HN 1.165 nan 8.230 nan 0.000 0.451 27 A N 1.704 124.420 122.820 -0.173 0.000 2.594 27 A HA 0.642 4.963 4.320 0.000 0.000 0.291 27 A C -1.282 176.240 177.584 -0.103 0.000 1.105 27 A CA -0.710 51.260 52.037 -0.111 0.000 0.694 27 A CB 1.864 20.808 19.000 -0.094 0.000 1.291 27 A HN 0.716 nan 8.150 nan 0.000 0.410 28 R N 1.235 121.692 120.500 -0.073 0.000 2.229 28 R HA 0.603 4.943 4.340 0.000 0.000 0.332 28 R C -0.227 176.042 176.300 -0.052 0.000 0.989 28 R CA -0.110 55.953 56.100 -0.061 0.000 0.842 28 R CB 1.011 31.283 30.300 -0.046 0.000 1.119 28 R HN 1.027 nan 8.270 nan 0.000 0.456 29 A N 4.051 126.841 122.820 -0.051 0.000 2.396 29 A HA 0.024 4.344 4.320 0.000 0.000 0.279 29 A C 0.856 178.421 177.584 -0.031 0.000 1.165 29 A CA -0.343 51.670 52.037 -0.040 0.000 0.824 29 A CB 0.341 19.319 19.000 -0.037 0.000 1.100 29 A HN 1.027 nan 8.150 nan 0.000 0.516 30 D N 1.956 122.339 120.400 -0.027 0.000 2.123 30 D HA -0.172 4.468 4.640 0.000 0.000 0.196 30 D C 1.155 177.444 176.300 -0.018 0.000 0.992 30 D CA 1.743 55.730 54.000 -0.022 0.000 0.833 30 D CB 0.329 41.117 40.800 -0.020 0.000 0.954 30 D HN 0.748 nan 8.370 nan 0.000 0.455 31 E N -0.642 119.548 120.200 -0.016 0.000 2.150 31 E HA -0.108 4.242 4.350 0.000 0.000 0.193 31 E C 1.962 178.555 176.600 -0.012 0.000 0.985 31 E CA 1.623 58.015 56.400 -0.013 0.000 0.814 31 E CB -0.095 29.598 29.700 -0.011 0.000 0.752 31 E HN 0.420 nan 8.360 nan 0.000 0.466 32 T N -4.023 110.522 114.554 -0.014 0.000 3.003 32 T HA 0.178 4.528 4.350 0.000 0.000 0.261 32 T C 0.122 174.813 174.700 -0.016 0.000 1.003 32 T CA 0.235 62.327 62.100 -0.013 0.000 0.917 32 T CB 0.194 69.055 68.868 -0.011 0.000 1.084 32 T HN -0.047 nan 8.240 nan 0.000 0.522 33 D N 1.330 121.718 120.400 -0.020 0.000 2.800 33 D HA -0.123 4.517 4.640 0.000 0.000 0.232 33 D C -0.457 175.826 176.300 -0.028 0.000 1.137 33 D CA 0.768 54.754 54.000 -0.023 0.000 0.718 33 D CB -1.108 39.681 40.800 -0.019 0.000 1.084 33 D HN 0.767 nan 8.370 nan 0.000 0.432 34 E N -0.972 119.209 120.200 -0.033 0.000 2.235 34 E HA 0.549 4.899 4.350 0.000 0.000 0.265 34 E C -0.166 176.398 176.600 -0.061 0.000 0.940 34 E CA -1.199 55.177 56.400 -0.040 0.000 0.819 34 E CB 1.797 31.479 29.700 -0.031 0.000 1.206 34 E HN -0.062 nan 8.360 nan 0.000 0.409 35 V N 2.722 122.590 119.914 -0.077 0.000 2.455 35 V HA 0.171 4.291 4.120 0.000 0.000 0.273 35 V C 0.207 176.208 176.094 -0.155 0.000 1.045 35 V CA -0.328 61.900 62.300 -0.120 0.000 0.976 35 V CB 0.430 32.175 31.823 -0.132 0.000 0.993 35 V HN 0.455 nan 8.190 nan 0.000 0.475 36 V N 3.673 123.477 119.914 -0.183 0.000 3.046 36 V HA 0.787 4.907 4.120 0.000 0.000 0.316 36 V C -0.389 175.498 176.094 -0.345 0.000 1.104 36 V CA -0.841 61.335 62.300 -0.206 0.000 1.006 36 V CB 2.132 33.883 31.823 -0.120 0.000 1.058 36 V HN 0.398 nan 8.190 nan 0.000 0.440 37 V N 2.175 121.837 119.914 -0.421 0.000 2.435 37 V HA 0.493 4.613 4.120 0.000 0.000 0.290 37 V C -0.050 175.899 176.094 -0.242 0.000 1.030 37 V CA -0.478 61.442 62.300 -0.633 0.000 0.881 37 V CB 1.604 32.638 31.823 -1.316 0.000 0.983 37 V HN 0.765 nan 8.190 nan 0.000 0.445 38 V N 6.595 126.406 119.914 -0.172 0.000 2.370 38 V HA 0.556 4.676 4.120 0.000 0.000 0.279 38 V C -0.616 175.538 176.094 0.101 0.000 1.029 38 V CA -0.415 61.864 62.300 -0.036 0.000 0.870 38 V CB 0.707 32.497 31.823 -0.055 0.000 0.984 38 V HN 0.894 nan 8.190 nan 0.000 0.451 39 Y N 1.820 122.087 120.300 -0.055 0.000 2.597 39 Y HA 0.849 5.399 4.550 0.000 0.000 0.340 39 Y C -0.253 175.745 175.900 0.162 0.000 1.097 39 Y CA -1.069 57.076 58.100 0.076 0.000 1.037 39 Y CB 1.872 40.405 38.460 0.122 0.000 1.305 39 Y HN 0.542 nan 8.280 nan 0.000 0.463 40 T N -0.409 114.343 114.554 0.331 0.000 2.887 40 T HA 0.624 4.974 4.350 0.000 0.000 0.288 40 T C -0.664 174.263 174.700 0.378 0.000 1.021 40 T CA -1.239 60.995 62.100 0.222 0.000 1.000 40 T CB 1.613 70.557 68.868 0.127 0.000 1.034 40 T HN 1.022 nan 8.240 nan 0.000 0.467 41 R N 2.083 122.713 120.500 0.217 0.000 2.490 41 R HA 0.505 4.845 4.340 0.000 0.000 0.278 41 R C -0.366 175.872 176.300 -0.104 0.000 1.069 41 R CA -0.831 55.255 56.100 -0.024 0.000 1.080 41 R CB 0.286 30.354 30.300 -0.387 0.000 1.030 41 R HN 0.666 nan 8.270 nan 0.000 0.491 42 L N 3.769 124.961 121.223 -0.053 0.000 3.047 42 L HA 0.384 4.724 4.340 0.000 0.000 0.242 42 L C -1.193 175.758 176.870 0.135 0.000 1.315 42 L CA -0.687 54.185 54.840 0.054 0.000 1.042 42 L CB -0.711 41.431 42.059 0.137 0.000 1.420 42 L HN 0.769 nan 8.230 nan 0.000 0.517 43 Y N -2.254 118.010 120.300 -0.060 0.000 2.662 43 Y HA 0.744 5.294 4.550 0.000 0.000 0.334 43 Y C -1.024 174.858 175.900 -0.030 0.000 1.185 43 Y CA -1.518 56.555 58.100 -0.044 0.000 1.074 43 Y CB 0.784 39.202 38.460 -0.070 0.000 1.330 43 Y HN -0.039 nan 8.280 nan 0.000 0.458 44 A N 2.994 125.856 122.820 0.069 0.000 2.309 44 A HA 0.933 5.253 4.320 0.000 0.000 0.298 44 A C -0.196 177.419 177.584 0.052 0.000 1.165 44 A CA -0.235 51.795 52.037 -0.011 0.000 0.821 44 A CB 0.367 19.381 19.000 0.023 0.000 1.102 44 A HN 1.063 nan 8.150 nan 0.000 0.500 45 R N 0.401 120.881 120.500 -0.034 0.000 2.764 45 R HA 0.721 5.061 4.340 0.000 0.000 0.276 45 R C -0.690 175.600 176.300 -0.016 0.000 1.021 45 R CA -0.382 55.733 56.100 0.026 0.000 0.870 45 R CB 0.753 31.114 30.300 0.102 0.000 1.293 45 R HN 1.071 nan 8.270 nan 0.000 0.469 46 A N 0.253 123.077 122.820 0.007 0.000 2.279 46 A HA 0.858 5.178 4.320 0.000 0.000 0.303 46 A C 0.638 178.217 177.584 -0.009 0.000 1.108 46 A CA 0.131 52.166 52.037 -0.004 0.000 0.830 46 A CB 0.301 19.305 19.000 0.007 0.000 1.106 46 A HN 1.650 nan 8.150 nan 0.000 0.493 47 G N -0.904 107.888 108.800 -0.015 0.000 2.466 47 G HA2 0.045 4.005 3.960 0.000 0.000 0.316 47 G HA3 0.045 4.005 3.960 0.000 0.000 0.316 47 G C -0.608 174.275 174.900 -0.028 0.000 1.270 47 G CA -0.500 44.591 45.100 -0.015 0.000 0.982 47 G HN 1.077 nan 8.290 nan 0.000 0.506 48 L N 2.834 124.041 121.223 -0.026 0.000 2.477 48 L HA 0.315 4.655 4.340 0.000 0.000 0.272 48 L C -0.487 176.354 176.870 -0.049 0.000 1.157 48 L CA -1.155 53.663 54.840 -0.036 0.000 0.889 48 L CB 0.368 42.406 42.059 -0.035 0.000 1.158 48 L HN 0.598 nan 8.230 nan 0.000 0.473 52 T N -0.667 113.720 114.554 -0.279 0.000 2.906 52 T HA 0.885 5.235 4.350 0.000 0.000 0.295 52 T C -0.880 173.899 174.700 0.131 0.000 1.075 52 T CA -0.860 61.205 62.100 -0.059 0.000 1.005 52 T CB 2.232 71.063 68.868 -0.062 0.000 1.136 52 T HN 0.824 nan 8.240 nan 0.000 0.498 53 R N 1.325 121.926 120.500 0.169 0.000 2.604 53 R HA 0.467 4.807 4.340 0.000 0.000 0.261 53 R C -1.255 175.066 176.300 0.034 0.000 1.080 53 R CA -0.838 55.367 56.100 0.175 0.000 0.917 53 R CB 1.345 31.863 30.300 0.363 0.000 1.252 53 R HN 0.763 nan 8.270 nan 0.000 0.456 54 L N 4.994 126.242 121.223 0.041 0.000 2.578 54 L HA -0.052 4.288 4.340 0.000 0.000 0.279 54 L C 1.641 178.500 176.870 -0.019 0.000 1.227 54 L CA -0.039 54.797 54.840 -0.007 0.000 0.900 54 L CB 0.305 42.379 42.059 0.024 0.000 1.144 54 L HN 0.708 nan 8.230 nan 0.000 0.496 55 L N 4.690 125.839 121.223 -0.123 0.000 2.042 55 L HA -0.225 4.115 4.340 0.000 0.000 0.210 55 L C 2.793 179.672 176.870 0.014 0.000 1.076 55 L CA 1.932 56.673 54.840 -0.166 0.000 0.749 55 L CB -0.521 41.383 42.059 -0.259 0.000 0.893 55 L HN 0.763 nan 8.230 nan 0.000 0.432 56 R N -0.605 119.906 120.500 0.018 0.000 2.120 56 R HA -0.148 4.192 4.340 0.000 0.000 0.234 56 R C 2.083 178.441 176.300 0.096 0.000 1.123 56 R CA 2.115 58.248 56.100 0.055 0.000 0.975 56 R CB -0.865 29.453 30.300 0.030 0.000 0.866 56 R HN 0.459 nan 8.270 nan 0.000 0.446 57 I N -0.232 120.407 120.570 0.116 0.000 2.400 57 I HA -0.148 4.022 4.170 0.000 0.000 0.248 57 I C 2.378 178.633 176.117 0.231 0.000 1.109 57 I CA 0.573 61.960 61.300 0.146 0.000 1.425 57 I CB -0.476 37.609 38.000 0.141 0.000 1.094 57 I HN 0.317 nan 8.210 nan 0.000 0.425 58 W N 2.879 124.201 121.300 0.036 0.000 2.342 58 W HA -0.227 4.433 4.660 0.000 0.000 0.297 58 W C 1.587 178.188 176.519 0.136 0.000 1.213 58 W CA 1.669 59.044 57.345 0.050 0.000 1.251 58 W CB -0.518 28.793 29.460 -0.247 0.000 1.136 58 W HN 0.219 nan 8.180 nan 0.000 0.526 59 N N 0.326 119.246 118.700 0.366 0.000 2.521 59 N HA -0.064 4.676 4.740 0.000 0.000 0.188 59 N C 0.031 175.630 175.510 0.148 0.000 1.146 59 N CA -0.064 53.151 53.050 0.275 0.000 0.893 59 N CB 0.023 38.651 38.487 0.235 0.000 0.975 59 N HN 0.191 nan 8.380 nan 0.000 0.451 60 E N 0.619 120.885 120.200 0.110 0.000 2.390 60 E HA 0.079 4.429 4.350 0.000 0.000 0.261 60 E C -0.347 176.246 176.600 -0.012 0.000 1.076 60 E CA 0.333 56.759 56.400 0.043 0.000 0.905 60 E CB 0.849 30.566 29.700 0.030 0.000 0.984 60 E HN -0.010 nan 8.360 nan 0.000 0.427 61 T N 1.428 115.959 114.554 -0.038 0.000 2.799 61 T HA 0.358 4.708 4.350 0.000 0.000 0.286 61 T C -0.322 174.293 174.700 -0.141 0.000 0.973 61 T CA -0.770 61.281 62.100 -0.083 0.000 1.035 61 T CB 0.793 69.630 68.868 -0.053 0.000 0.932 61 T HN 0.316 nan 8.240 nan 0.000 0.469 62 V N 0.477 120.242 119.914 -0.249 0.000 2.628 62 V HA 0.642 4.762 4.120 0.000 0.000 0.306 62 V C -0.445 175.460 176.094 -0.315 0.000 1.045 62 V CA -1.249 60.850 62.300 -0.333 0.000 0.905 62 V CB 1.805 33.263 31.823 -0.609 0.000 0.997 62 V HN 0.734 nan 8.190 nan 0.000 0.436 63 D N 3.349 123.614 120.400 -0.226 0.000 2.351 63 D HA 0.583 5.223 4.640 0.000 0.000 0.251 63 D C 0.282 176.471 176.300 -0.185 0.000 1.137 63 D CA 0.704 54.605 54.000 -0.164 0.000 0.879 63 D CB 1.324 42.063 40.800 -0.102 0.000 1.181 63 D HN 1.191 nan 8.370 nan 0.000 0.448 64 T N -0.688 113.782 114.554 -0.140 0.000 2.804 64 T HA 0.552 4.902 4.350 0.000 0.000 0.290 64 T C 1.222 175.897 174.700 -0.041 0.000 1.099 64 T CA -0.442 61.606 62.100 -0.087 0.000 1.011 64 T CB 1.135 69.957 68.868 -0.076 0.000 1.291 64 T HN 0.207 nan 8.240 nan 0.000 0.523 65 G N -0.360 108.434 108.800 -0.011 0.000 2.509 65 G HA2 0.244 4.204 3.960 0.000 0.000 0.218 65 G HA3 0.244 4.204 3.960 0.000 0.000 0.218 65 G C 1.213 176.104 174.900 -0.014 0.000 1.124 65 G CA 0.497 45.592 45.100 -0.009 0.000 0.776 65 G HN 1.207 nan 8.290 nan 0.000 0.547 66 A N -0.383 122.428 122.820 -0.016 0.000 2.379 66 A HA 0.594 4.914 4.320 0.000 0.000 0.236 66 A C 1.355 178.920 177.584 -0.032 0.000 1.272 66 A CA 1.057 53.083 52.037 -0.019 0.000 0.886 66 A CB -0.499 18.493 19.000 -0.013 0.000 0.962 66 A HN 1.658 nan 8.150 nan 0.000 0.504 67 G N -0.681 108.094 108.800 -0.042 0.000 2.660 67 G HA2 -0.049 3.911 3.960 0.000 0.000 0.247 67 G HA3 -0.049 3.911 3.960 0.000 0.000 0.247 67 G C -3.313 171.542 174.900 -0.074 0.000 1.328 67 G CA -0.619 44.451 45.100 -0.049 0.000 0.884 67 G HN 0.162 nan 8.290 nan 0.000 0.531 68 P HA 0.381 nan 4.420 nan 0.000 0.271 68 P C -0.360 176.880 177.300 -0.099 0.000 1.220 68 P CA 0.389 63.433 63.100 -0.093 0.000 0.768 68 P CB 0.840 32.501 31.700 -0.066 0.000 0.848 69 Q N 3.467 123.179 119.800 -0.147 0.000 2.418 69 Q HA 0.454 4.794 4.340 0.000 0.000 0.282 69 Q C -2.787 173.118 176.000 -0.159 0.000 1.044 69 Q CA -2.390 53.332 55.803 -0.135 0.000 0.813 69 Q CB 1.838 30.491 28.738 -0.142 0.000 1.428 69 Q HN 0.227 nan 8.270 nan 0.000 0.402 70 P HA 0.087 nan 4.420 nan 0.000 0.275 70 P C -0.003 177.204 177.300 -0.155 0.000 1.228 70 P CA -0.147 62.909 63.100 -0.074 0.000 0.786 70 P CB 0.859 32.565 31.700 0.010 0.000 0.927 71 R N 1.944 122.343 120.500 -0.169 0.000 2.081 71 R HA -0.018 4.322 4.340 0.000 0.000 0.235 71 R C -0.227 175.773 176.300 -0.500 0.000 1.131 71 R CA 1.450 57.381 56.100 -0.281 0.000 0.960 71 R CB -0.090 30.134 30.300 -0.127 0.000 0.856 71 R HN 0.404 nan 8.270 nan 0.000 0.436 72 F N -0.485 119.267 119.950 -0.329 0.000 2.536 72 F HA 0.496 5.023 4.527 0.000 0.000 0.322 72 F C -0.433 175.385 175.800 0.031 0.000 1.144 72 F CA -0.943 56.840 58.000 -0.362 0.000 0.924 72 F CB 2.089 40.326 39.000 -1.272 0.000 1.181 72 F HN -0.040 nan 8.300 nan 0.000 0.438 73 A N 3.206 126.201 122.820 0.291 0.000 2.288 73 A HA 0.519 4.839 4.320 0.000 0.000 0.320 73 A C -1.515 176.153 177.584 0.139 0.000 1.217 73 A CA -0.612 51.569 52.037 0.240 0.000 0.840 73 A CB 0.334 19.386 19.000 0.087 0.000 1.179 73 A HN 0.709 nan 8.150 nan 0.000 0.504 74 Y N 3.035 123.209 120.300 -0.210 0.000 2.442 74 Y HA 0.318 4.868 4.550 0.000 0.000 0.330 74 Y C 0.878 176.578 175.900 -0.334 0.000 1.129 74 Y CA 1.014 58.667 58.100 -0.744 0.000 1.365 74 Y CB 1.122 39.193 38.460 -0.649 0.000 1.233 74 Y HN 0.680 nan 8.280 nan 0.000 0.529 75 V N 2.813 122.158 119.914 -0.948 0.000 3.276 75 V HA 0.737 4.857 4.120 0.000 0.000 0.319 75 V C 0.527 176.177 176.094 -0.741 0.000 1.476 75 V CA 0.311 62.248 62.300 -0.606 0.000 1.097 75 V CB -0.288 31.385 31.823 -0.249 0.000 0.988 75 V HN 1.375 nan 8.190 nan 0.000 0.473 76 G N 0.940 108.879 108.800 -1.435 0.000 2.378 76 G HA2 -0.090 3.870 3.960 0.000 0.000 0.198 76 G HA3 -0.090 3.870 3.960 0.000 0.000 0.198 76 G C -0.155 174.348 174.900 -0.662 0.000 1.223 76 G CA 0.111 44.705 45.100 -0.844 0.000 1.088 76 G HN 0.335 nan 8.290 nan 0.000 0.530 77 H N -0.397 118.595 119.070 -0.130 0.000 2.652 77 H HA 0.408 4.964 4.556 0.000 0.000 0.274 77 H C 1.053 176.359 175.328 -0.037 0.000 1.021 77 H CA 1.135 57.162 56.048 -0.035 0.000 1.187 77 H CB 0.509 30.281 29.762 0.017 0.000 1.505 77 H HN 0.830 nan 8.280 nan 0.000 0.530 78 V N -1.847 118.068 119.914 0.001 0.000 3.074 78 V HA 0.628 4.748 4.120 0.000 0.000 0.314 78 V C 0.231 176.266 176.094 -0.099 0.000 1.117 78 V CA -0.886 61.399 62.300 -0.024 0.000 1.014 78 V CB 2.348 34.158 31.823 -0.022 0.000 1.057 78 V HN 0.035 nan 8.190 nan 0.000 0.438 79 T N 2.079 116.553 114.554 -0.134 0.000 2.940 79 T HA 0.736 5.086 4.350 0.000 0.000 0.288 79 T C -2.296 172.253 174.700 -0.252 0.000 1.033 79 T CA -1.315 60.605 62.100 -0.299 0.000 1.033 79 T CB 1.581 70.225 68.868 -0.374 0.000 1.079 79 T HN 1.021 nan 8.240 nan 0.000 0.496 80 P HA 0.395 nan 4.420 nan 0.000 0.282 80 P C -0.146 177.084 177.300 -0.116 0.000 1.287 80 P CA -0.613 62.397 63.100 -0.152 0.000 0.792 80 P CB 0.645 32.290 31.700 -0.091 0.000 1.163 81 E N 0.000 120.166 120.200 -0.057 0.000 2.725 81 E HA 0.000 4.350 4.350 0.000 0.000 0.291 81 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 81 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440