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 2qbb_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.540 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 L N 2.844 124.014 121.223 -0.089 0.000 2.379 3 L HA 0.690 5.030 4.340 0.000 0.000 0.269 3 L C 0.273 177.093 176.870 -0.083 0.000 1.084 3 L CA -0.002 54.770 54.840 -0.114 0.000 0.802 3 L CB 1.322 43.332 42.059 -0.081 0.000 1.175 3 L HN 0.779 nan 8.230 nan 0.000 0.448 4 S N 0.622 116.270 115.700 -0.087 0.000 2.528 4 S HA 0.140 4.610 4.470 0.000 0.000 0.277 4 S C 1.282 175.863 174.600 -0.032 0.000 1.297 4 S CA 0.054 58.222 58.200 -0.054 0.000 1.052 4 S CB 0.521 63.693 63.200 -0.047 0.000 0.917 4 S HN 0.860 nan 8.310 nan 0.000 0.492 5 T N 1.270 115.811 114.554 -0.023 0.000 2.653 5 T HA -0.278 4.072 4.350 0.000 0.000 0.268 5 T C 1.464 176.160 174.700 -0.006 0.000 1.035 5 T CA 1.738 63.830 62.100 -0.012 0.000 1.154 5 T CB -0.917 67.945 68.868 -0.010 0.000 0.862 5 T HN 0.792 nan 8.240 nan 0.000 0.441 6 E N 2.099 122.295 120.200 -0.007 0.000 2.049 6 E HA -0.108 4.242 4.350 0.000 0.000 0.198 6 E C 2.389 178.990 176.600 0.002 0.000 1.007 6 E CA 1.538 57.937 56.400 -0.002 0.000 0.809 6 E CB -0.825 28.874 29.700 -0.002 0.000 0.749 6 E HN 0.633 nan 8.360 nan 0.000 0.450 7 A N -0.414 122.406 122.820 -0.001 0.000 2.015 7 A HA -0.115 4.205 4.320 0.000 0.000 0.219 7 A C 2.318 179.912 177.584 0.016 0.000 1.163 7 A CA 1.768 53.810 52.037 0.007 0.000 0.646 7 A CB -0.786 18.212 19.000 -0.004 0.000 0.806 7 A HN 0.360 nan 8.150 nan 0.000 0.448 8 T N 0.381 114.938 114.554 0.006 0.000 2.564 8 T HA -0.012 4.338 4.350 0.000 0.000 0.259 8 T C 2.340 177.057 174.700 0.029 0.000 1.087 8 T CA 1.830 63.939 62.100 0.015 0.000 1.184 8 T CB -0.717 68.153 68.868 0.003 0.000 0.864 8 T HN 0.600 nan 8.240 nan 0.000 0.403 9 A N 1.840 124.672 122.820 0.020 0.000 1.927 9 A HA -0.273 4.047 4.320 0.000 0.000 0.220 9 A C 2.123 179.723 177.584 0.027 0.000 1.185 9 A CA 2.657 54.707 52.037 0.022 0.000 0.639 9 A CB -0.764 18.243 19.000 0.012 0.000 0.820 9 A HN 0.457 nan 8.150 nan 0.000 0.451 10 K N 0.108 120.522 120.400 0.023 0.000 2.015 10 K HA -0.149 4.171 4.320 0.000 0.000 0.216 10 K C 1.742 178.364 176.600 0.037 0.000 1.052 10 K CA 2.234 58.533 56.287 0.020 0.000 0.937 10 K CB -0.657 31.855 32.500 0.019 0.000 0.719 10 K HN 0.497 nan 8.250 nan 0.000 0.446 11 I N -0.031 120.587 120.570 0.079 0.000 2.546 11 I HA -0.159 4.011 4.170 0.000 0.000 0.255 11 I C 1.397 177.645 176.117 0.218 0.000 1.163 11 I CA 0.685 62.089 61.300 0.172 0.000 1.457 11 I CB 0.161 38.285 38.000 0.207 0.000 1.092 11 I HN 0.020 nan 8.210 nan 0.000 0.434 12 V N -0.027 119.964 119.914 0.129 0.000 2.490 12 V HA -0.254 3.866 4.120 0.000 0.000 0.250 12 V C 2.505 178.657 176.094 0.096 0.000 1.061 12 V CA 2.036 64.407 62.300 0.118 0.000 1.064 12 V CB -0.650 31.213 31.823 0.067 0.000 0.670 12 V HN 0.515 nan 8.190 nan 0.000 0.461 13 S N -0.580 115.148 115.700 0.048 0.000 2.388 13 S HA -0.137 4.333 4.470 0.000 0.000 0.223 13 S C 1.935 176.501 174.600 -0.056 0.000 1.034 13 S CA 1.082 59.284 58.200 0.003 0.000 0.963 13 S CB -0.192 63.000 63.200 -0.013 0.000 0.827 13 S HN 0.675 nan 8.310 nan 0.000 0.481 14 E N -0.672 119.446 120.200 -0.137 0.000 2.267 14 E HA -0.125 4.225 4.350 0.000 0.000 0.197 14 E C 0.818 177.046 176.600 -0.620 0.000 0.998 14 E CA 1.211 57.366 56.400 -0.409 0.000 0.830 14 E CB -0.080 29.268 29.700 -0.587 0.000 0.751 14 E HN 0.664 nan 8.360 nan 0.000 0.491 15 F N -0.942 119.014 119.950 0.010 0.000 2.789 15 F HA 0.240 4.767 4.527 -0.000 0.000 0.320 15 F C 1.347 177.156 175.800 0.016 0.000 1.079 15 F CA -0.386 57.622 58.000 0.013 0.000 1.205 15 F CB 0.431 39.441 39.000 0.016 0.000 1.046 15 F HN -0.176 nan 8.300 nan 0.000 0.586 16 G N 1.437 110.329 108.800 0.153 0.000 2.272 16 G HA2 0.028 3.988 3.960 0.000 0.000 0.247 16 G HA3 0.028 3.988 3.960 0.000 0.000 0.247 16 G C 0.861 175.802 174.900 0.068 0.000 1.272 16 G CA -0.376 44.784 45.100 0.100 0.000 0.921 16 G HN 0.030 nan 8.290 nan 0.000 0.495 17 R N 1.495 122.036 120.500 0.068 0.000 2.261 17 R HA -0.078 4.262 4.340 0.000 0.000 0.236 17 R C 0.607 176.926 176.300 0.033 0.000 1.141 17 R CA 1.642 57.772 56.100 0.051 0.000 1.001 17 R CB -0.517 29.813 30.300 0.050 0.000 0.866 17 R HN 0.906 nan 8.270 nan 0.000 0.468 18 D N -2.641 117.776 120.400 0.029 0.000 4.630 18 D HA 0.282 4.922 4.640 0.000 0.000 0.339 18 D C -1.387 174.923 176.300 0.015 0.000 1.710 18 D CA -0.464 53.547 54.000 0.018 0.000 0.986 18 D CB -0.073 40.737 40.800 0.017 0.000 1.495 18 D HN -0.060 nan 8.370 nan 0.000 0.670 19 A N -0.265 122.563 122.820 0.012 0.000 2.260 19 A HA 0.654 4.974 4.320 0.000 0.000 0.312 19 A C -0.276 177.317 177.584 0.014 0.000 1.321 19 A CA -0.072 51.971 52.037 0.010 0.000 0.928 19 A CB -0.768 18.236 19.000 0.006 0.000 1.158 19 A HN 0.665 nan 8.150 nan 0.000 0.542 20 N N 1.756 120.466 118.700 0.017 0.000 2.522 20 N HA -0.125 4.615 4.740 0.000 0.000 0.281 20 N C -1.061 174.462 175.510 0.022 0.000 1.267 20 N CA 1.417 54.478 53.050 0.018 0.000 0.675 20 N CB -0.300 38.195 38.487 0.013 0.000 0.890 20 N HN 0.831 nan 8.380 nan 0.000 0.542 21 D N -0.818 119.599 120.400 0.029 0.000 3.118 21 D HA 0.076 4.716 4.640 0.000 0.000 0.286 21 D C 0.635 176.958 176.300 0.039 0.000 1.255 21 D CA 0.026 54.045 54.000 0.032 0.000 0.748 21 D CB -0.721 40.101 40.800 0.035 0.000 1.332 21 D HN 0.317 nan 8.370 nan 0.000 0.575 22 T N -3.151 111.423 114.554 0.033 0.000 3.219 22 T HA 0.035 4.385 4.350 0.000 0.000 0.264 22 T C 1.637 176.355 174.700 0.029 0.000 1.178 22 T CA 1.050 63.170 62.100 0.034 0.000 1.057 22 T CB -0.079 68.804 68.868 0.025 0.000 0.919 22 T HN 0.289 nan 8.240 nan 0.000 0.545 23 G N 0.793 109.610 108.800 0.030 0.000 2.545 23 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 23 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 23 G C 0.601 175.523 174.900 0.037 0.000 1.144 23 G CA 0.063 45.178 45.100 0.026 0.000 0.813 23 G HN 0.599 nan 8.290 nan 0.000 0.531 24 S N 0.432 116.162 115.700 0.050 0.000 2.571 24 S HA 0.049 4.519 4.470 0.000 0.000 0.298 24 S C 1.913 176.554 174.600 0.069 0.000 1.280 24 S CA 0.764 59.004 58.200 0.066 0.000 1.052 24 S CB 0.546 63.792 63.200 0.076 0.000 0.799 24 S HN 0.302 nan 8.310 nan 0.000 0.501 25 T N 4.804 119.413 114.554 0.092 0.000 2.652 25 T HA -0.137 4.213 4.350 0.000 0.000 0.267 25 T C 1.596 176.333 174.700 0.062 0.000 1.039 25 T CA 1.895 64.055 62.100 0.100 0.000 1.153 25 T CB -0.612 68.362 68.868 0.176 0.000 0.863 25 T HN 0.775 nan 8.240 nan 0.000 0.428 26 E N 0.455 120.695 120.200 0.066 0.000 2.086 26 E HA -0.159 4.191 4.350 0.000 0.000 0.200 26 E C 2.294 178.867 176.600 -0.046 0.000 1.012 26 E CA 1.385 57.800 56.400 0.025 0.000 0.812 26 E CB -0.605 29.161 29.700 0.109 0.000 0.743 26 E HN 0.246 nan 8.360 nan 0.000 0.453 27 V N 0.936 120.875 119.914 0.042 0.000 2.231 27 V HA -0.375 3.745 4.120 0.000 0.000 0.248 27 V C 2.324 178.399 176.094 -0.033 0.000 1.054 27 V CA 2.257 64.582 62.300 0.043 0.000 1.015 27 V CB -0.781 31.092 31.823 0.082 0.000 0.638 27 V HN 0.339 nan 8.190 nan 0.000 0.444 28 Q N -0.394 119.400 119.800 -0.010 0.000 1.998 28 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 28 Q C 2.374 178.343 176.000 -0.051 0.000 1.002 28 Q CA 2.513 58.306 55.803 -0.018 0.000 0.858 28 Q CB -0.718 28.020 28.738 0.001 0.000 0.932 28 Q HN 0.561 nan 8.270 nan 0.000 0.416 29 V N 1.233 121.110 119.914 -0.062 0.000 2.233 29 V HA -0.381 3.739 4.120 0.000 0.000 0.252 29 V C 2.383 178.383 176.094 -0.158 0.000 1.063 29 V CA 2.220 64.468 62.300 -0.086 0.000 1.032 29 V CB -1.263 30.510 31.823 -0.085 0.000 0.645 29 V HN 0.507 nan 8.190 nan 0.000 0.446 30 A N -0.689 121.945 122.820 -0.310 0.000 1.851 30 A HA -0.227 4.093 4.320 0.000 0.000 0.216 30 A C 2.262 179.744 177.584 -0.170 0.000 1.195 30 A CA 2.258 54.042 52.037 -0.422 0.000 0.622 30 A CB -0.762 17.645 19.000 -0.990 0.000 0.831 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 L N -0.644 120.519 121.223 -0.100 0.000 2.051 31 L HA -0.234 4.106 4.340 0.000 0.000 0.214 31 L C 2.553 179.410 176.870 -0.023 0.000 1.076 31 L CA 1.088 55.911 54.840 -0.028 0.000 0.758 31 L CB -0.301 41.752 42.059 -0.008 0.000 0.890 31 L HN 0.371 nan 8.230 nan 0.000 0.433 32 L N -0.939 120.266 121.223 -0.030 0.000 2.005 32 L HA -0.175 4.165 4.340 0.000 0.000 0.207 32 L C 2.599 179.470 176.870 0.001 0.000 1.072 32 L CA 2.103 56.938 54.840 -0.009 0.000 0.744 32 L CB -1.749 40.306 42.059 -0.007 0.000 0.895 32 L HN 0.303 nan 8.230 nan 0.000 0.433 33 T N 0.521 115.063 114.554 -0.020 0.000 2.778 33 T HA -0.217 4.133 4.350 0.000 0.000 0.269 33 T C 1.969 176.684 174.700 0.026 0.000 1.050 33 T CA 1.366 63.463 62.100 -0.005 0.000 1.137 33 T CB -0.258 68.587 68.868 -0.039 0.000 0.860 33 T HN 0.434 nan 8.240 nan 0.000 0.468 34 A N 1.773 124.605 122.820 0.021 0.000 1.828 34 A HA -0.206 4.114 4.320 0.000 0.000 0.215 34 A C 2.291 179.920 177.584 0.074 0.000 1.203 34 A CA 1.811 53.877 52.037 0.048 0.000 0.614 34 A CB -0.942 18.075 19.000 0.028 0.000 0.844 34 A HN 0.542 nan 8.150 nan 0.000 0.445 35 Q N -0.540 119.283 119.800 0.039 0.000 2.197 35 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 35 Q C 1.964 178.039 176.000 0.125 0.000 0.984 35 Q CA 1.488 57.322 55.803 0.051 0.000 0.869 35 Q CB -0.383 28.370 28.738 0.025 0.000 0.906 35 Q HN 0.640 nan 8.270 nan 0.000 0.426 36 I N 0.990 121.624 120.570 0.106 0.000 2.094 36 I HA -0.240 3.930 4.170 0.000 0.000 0.234 36 I C 1.597 177.798 176.117 0.139 0.000 1.063 36 I CA 1.581 62.954 61.300 0.121 0.000 1.328 36 I CB -1.304 36.744 38.000 0.079 0.000 1.058 36 I HN 0.237 nan 8.210 nan 0.000 0.400 37 N N -0.058 118.710 118.700 0.112 0.000 2.272 37 N HA -0.240 4.500 4.740 0.000 0.000 0.185 37 N C 1.931 177.513 175.510 0.119 0.000 1.014 37 N CA 1.001 54.112 53.050 0.102 0.000 0.870 37 N CB -0.322 38.213 38.487 0.080 0.000 0.975 37 N HN 0.424 nan 8.380 nan 0.000 0.433 38 H N 0.132 119.234 119.070 0.053 0.000 2.403 38 H HA 0.062 4.618 4.556 0.000 0.000 0.298 38 H C 1.849 177.207 175.328 0.050 0.000 1.059 38 H CA 0.823 56.897 56.048 0.043 0.000 1.363 38 H CB -0.107 29.671 29.762 0.027 0.000 1.410 38 H HN 0.130 nan 8.280 nan 0.000 0.528 39 L N 1.547 122.915 121.223 0.242 0.000 2.093 39 L HA -0.118 4.222 4.340 0.000 0.000 0.208 39 L C 2.634 179.591 176.870 0.146 0.000 1.085 39 L CA 1.261 56.206 54.840 0.175 0.000 0.755 39 L CB -0.634 41.559 42.059 0.223 0.000 0.904 39 L HN 0.268 nan 8.230 nan 0.000 0.435 40 Q N -0.906 119.016 119.800 0.203 0.000 2.096 40 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 40 Q C 2.105 178.173 176.000 0.113 0.000 0.993 40 Q CA 1.694 57.621 55.803 0.205 0.000 0.862 40 Q CB -0.726 28.087 28.738 0.125 0.000 0.915 40 Q HN 0.675 nan 8.270 nan 0.000 0.416 41 G N 0.361 109.176 108.800 0.025 0.000 2.476 41 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 41 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 41 G C 1.098 176.011 174.900 0.022 0.000 1.164 41 G CA 1.607 46.700 45.100 -0.012 0.000 0.768 41 G HN 0.496 nan 8.290 nan 0.000 0.560 42 H N 0.004 119.009 119.070 -0.107 0.000 2.321 42 H HA 0.021 4.577 4.556 0.000 0.000 0.300 42 H C 2.171 177.465 175.328 -0.057 0.000 1.087 42 H CA 1.541 57.505 56.048 -0.140 0.000 1.319 42 H CB -0.613 28.944 29.762 -0.343 0.000 1.379 42 H HN 0.388 nan 8.280 nan 0.000 0.501 43 F N 0.203 119.975 119.950 -0.297 0.000 2.293 43 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 43 F C 2.739 178.461 175.800 -0.130 0.000 1.086 43 F CA 0.412 58.227 58.000 -0.308 0.000 1.375 43 F CB -0.217 38.690 39.000 -0.155 0.000 1.045 43 F HN 0.378 nan 8.300 nan 0.000 0.516 44 A N -0.510 122.371 122.820 0.101 0.000 2.024 44 A HA -0.169 4.151 4.320 0.000 0.000 0.220 44 A C 1.059 178.665 177.584 0.038 0.000 1.164 44 A CA 1.029 53.103 52.037 0.061 0.000 0.643 44 A CB -0.493 18.531 19.000 0.041 0.000 0.806 44 A HN 0.409 nan 8.150 nan 0.000 0.451 45 E N -2.922 117.310 120.200 0.053 0.000 2.232 45 E HA 0.449 4.799 4.350 0.000 0.000 0.264 45 E C 0.422 177.088 176.600 0.110 0.000 0.973 45 E CA -0.387 56.020 56.400 0.011 0.000 0.849 45 E CB 0.577 30.272 29.700 -0.009 0.000 1.198 45 E HN 0.470 nan 8.360 nan 0.000 0.407 46 H N 1.605 120.651 119.070 -0.040 0.000 4.884 46 H HA -0.342 4.214 4.556 0.000 0.000 0.061 46 H C 0.953 176.250 175.328 -0.050 0.000 0.590 46 H CA 2.061 58.086 56.048 -0.038 0.000 0.961 46 H CB -1.171 28.565 29.762 -0.042 0.000 0.443 46 H HN 0.771 nan 8.280 nan 0.000 0.794 47 K N -1.826 118.636 120.400 0.103 0.000 8.623 47 K HA -0.354 3.966 4.320 0.000 0.000 0.494 47 K C 0.811 177.342 176.600 -0.115 0.000 0.366 47 K CA 2.189 58.489 56.287 0.020 0.000 1.954 47 K CB -1.235 31.263 32.500 -0.002 0.000 0.699 47 K HN 0.452 nan 8.250 nan 0.000 0.968 48 K N 1.472 121.777 120.400 -0.158 0.000 2.643 48 K HA -0.059 4.261 4.320 0.000 0.000 0.193 48 K C 0.447 176.817 176.600 -0.383 0.000 1.027 48 K CA 0.779 56.817 56.287 -0.415 0.000 1.033 48 K CB -0.101 32.308 32.500 -0.152 0.000 0.827 48 K HN 0.230 nan 8.250 nan 0.000 0.500 49 D N 0.862 121.185 120.400 -0.129 0.000 3.008 49 D HA -0.038 4.602 4.640 0.000 0.000 0.242 49 D C 0.988 177.372 176.300 0.141 0.000 1.222 49 D CA 0.019 54.058 54.000 0.065 0.000 0.883 49 D CB -0.096 40.796 40.800 0.152 0.000 1.110 49 D HN 0.167 nan 8.370 nan 0.000 0.455 50 H N -0.009 119.165 119.070 0.173 0.000 2.330 50 H HA -0.215 4.341 4.556 0.000 0.000 0.290 50 H C 1.319 176.701 175.328 0.092 0.000 1.111 50 H CA 1.714 57.813 56.048 0.084 0.000 1.226 50 H CB -0.411 29.375 29.762 0.040 0.000 1.355 50 H HN 0.524 nan 8.280 nan 0.000 0.485 51 H N 0.094 119.278 119.070 0.190 0.000 2.319 51 H HA -0.085 4.471 4.556 0.000 0.000 0.297 51 H C 2.494 177.913 175.328 0.153 0.000 1.097 51 H CA 1.825 57.955 56.048 0.136 0.000 1.285 51 H CB -0.099 29.726 29.762 0.106 0.000 1.368 51 H HN 0.184 nan 8.280 nan 0.000 0.495 52 S N -0.351 115.558 115.700 0.348 0.000 2.428 52 S HA -0.093 4.377 4.470 0.000 0.000 0.230 52 S C 2.071 176.971 174.600 0.500 0.000 1.014 52 S CA 0.891 59.324 58.200 0.389 0.000 0.957 52 S CB 0.021 63.463 63.200 0.404 0.000 0.784 52 S HN 0.277 nan 8.310 nan 0.000 0.499 53 R N 2.342 123.006 120.500 0.273 0.000 2.081 53 R HA 0.083 4.423 4.340 0.000 0.000 0.235 53 R C 2.299 178.561 176.300 -0.063 0.000 1.131 53 R CA 1.201 57.174 56.100 -0.211 0.000 0.960 53 R CB -0.449 29.685 30.300 -0.277 0.000 0.856 53 R HN 0.076 nan 8.270 nan 0.000 0.436 54 R N 0.066 120.574 120.500 0.014 0.000 2.119 54 R HA -0.115 4.225 4.340 0.000 0.000 0.246 54 R C 1.976 178.293 176.300 0.029 0.000 1.146 54 R CA 2.009 58.108 56.100 -0.001 0.000 0.962 54 R CB -1.065 29.229 30.300 -0.011 0.000 0.863 54 R HN 0.488 nan 8.270 nan 0.000 0.442 55 G N 1.116 109.967 108.800 0.086 0.000 2.433 55 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 55 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 55 G C 1.515 176.474 174.900 0.099 0.000 1.186 55 G CA 0.663 45.820 45.100 0.096 0.000 0.779 55 G HN 0.347 nan 8.290 nan 0.000 0.543 56 L N 0.189 121.503 121.223 0.152 0.000 2.010 56 L HA -0.144 4.196 4.340 0.000 0.000 0.219 56 L C 2.689 179.588 176.870 0.049 0.000 1.077 56 L CA 1.722 56.650 54.840 0.147 0.000 0.773 56 L CB -0.584 41.563 42.059 0.146 0.000 0.892 56 L HN 0.158 nan 8.230 nan 0.000 0.436 57 L N -0.354 120.865 121.223 -0.007 0.000 2.043 57 L HA -0.238 4.102 4.340 0.000 0.000 0.212 57 L C 2.753 179.625 176.870 0.002 0.000 1.075 57 L CA 2.105 56.934 54.840 -0.018 0.000 0.752 57 L CB -0.991 41.044 42.059 -0.040 0.000 0.891 57 L HN 0.369 nan 8.230 nan 0.000 0.432 58 R N -0.337 120.170 120.500 0.012 0.000 2.083 58 R HA -0.197 4.143 4.340 0.000 0.000 0.237 58 R C 2.245 178.556 176.300 0.018 0.000 1.137 58 R CA 1.783 57.891 56.100 0.013 0.000 0.951 58 R CB -0.191 30.119 30.300 0.018 0.000 0.851 58 R HN 0.323 nan 8.270 nan 0.000 0.434 59 M N 0.216 119.834 119.600 0.031 0.000 2.108 59 M HA -0.160 4.320 4.480 0.000 0.000 0.261 59 M C 2.285 178.600 176.300 0.025 0.000 1.066 59 M CA 1.526 56.845 55.300 0.031 0.000 1.107 59 M CB -0.417 32.213 32.600 0.049 0.000 1.356 59 M HN 0.028 nan 8.290 nan 0.000 0.406 60 V N 1.036 120.964 119.914 0.024 0.000 2.223 60 V HA -0.267 3.853 4.120 0.000 0.000 0.244 60 V C 2.662 178.764 176.094 0.014 0.000 1.045 60 V CA 2.357 64.668 62.300 0.018 0.000 1.000 60 V CB -1.393 30.437 31.823 0.011 0.000 0.635 60 V HN 0.588 nan 8.190 nan 0.000 0.445 61 S N 0.428 116.133 115.700 0.008 0.000 2.372 61 S HA -0.432 4.038 4.470 0.000 0.000 0.227 61 S C 2.024 176.629 174.600 0.008 0.000 1.044 61 S CA 2.272 60.475 58.200 0.006 0.000 1.050 61 S CB -0.745 62.455 63.200 -0.000 0.000 0.901 61 S HN 0.702 nan 8.310 nan 0.000 0.447 62 Q N 1.636 121.440 119.800 0.008 0.000 2.050 62 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 62 Q C 2.461 178.469 176.000 0.013 0.000 0.980 62 Q CA 1.432 57.238 55.803 0.006 0.000 0.840 62 Q CB -0.215 28.524 28.738 0.003 0.000 0.898 62 Q HN 0.665 nan 8.270 nan 0.000 0.424 63 R N -0.191 120.318 120.500 0.016 0.000 2.103 63 R HA -0.227 4.113 4.340 0.000 0.000 0.242 63 R C 2.326 178.647 176.300 0.035 0.000 1.142 63 R CA 1.808 57.920 56.100 0.021 0.000 0.960 63 R CB -0.125 30.185 30.300 0.017 0.000 0.858 63 R HN 0.096 nan 8.270 nan 0.000 0.439 64 R N 0.919 121.438 120.500 0.032 0.000 2.073 64 R HA -0.078 4.262 4.340 0.000 0.000 0.234 64 R C 1.924 178.247 176.300 0.039 0.000 1.134 64 R CA 1.956 58.078 56.100 0.038 0.000 0.952 64 R CB -0.155 30.160 30.300 0.026 0.000 0.850 64 R HN 0.143 nan 8.270 nan 0.000 0.433 65 K N -0.318 120.099 120.400 0.029 0.000 2.281 65 K HA -0.077 4.243 4.320 0.000 0.000 0.203 65 K C 1.725 178.360 176.600 0.059 0.000 1.046 65 K CA 1.080 57.385 56.287 0.030 0.000 0.938 65 K CB -0.008 32.497 32.500 0.008 0.000 0.737 65 K HN 0.188 nan 8.250 nan 0.000 0.458 66 L N -0.192 121.071 121.223 0.066 0.000 2.121 66 L HA -0.060 4.280 4.340 0.000 0.000 0.200 66 L C 2.106 179.066 176.870 0.151 0.000 1.077 66 L CA 0.685 55.592 54.840 0.113 0.000 0.766 66 L CB -0.457 41.647 42.059 0.074 0.000 0.931 66 L HN 0.128 nan 8.230 nan 0.000 0.452 67 L N 0.164 121.456 121.223 0.115 0.000 2.043 67 L HA -0.292 4.048 4.340 0.000 0.000 0.212 67 L C 2.093 178.981 176.870 0.030 0.000 1.075 67 L CA 1.576 56.509 54.840 0.154 0.000 0.752 67 L CB -0.662 41.516 42.059 0.199 0.000 0.891 67 L HN 0.321 nan 8.230 nan 0.000 0.432 68 D N -1.233 119.168 120.400 0.002 0.000 2.097 68 D HA -0.249 4.391 4.640 0.000 0.000 0.195 68 D C 1.892 178.144 176.300 -0.080 0.000 0.989 68 D CA 1.261 55.208 54.000 -0.089 0.000 0.827 68 D CB -0.206 40.580 40.800 -0.024 0.000 0.966 68 D HN 0.307 nan 8.370 nan 0.000 0.456 69 Y N 1.077 121.330 120.300 -0.078 0.000 2.128 69 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 69 Y C 1.978 177.841 175.900 -0.061 0.000 1.154 69 Y CA 1.058 59.122 58.100 -0.059 0.000 1.149 69 Y CB -0.453 37.990 38.460 -0.029 0.000 0.976 69 Y HN -0.029 nan 8.280 nan 0.000 0.505 70 L N 1.546 122.660 121.223 -0.182 0.000 2.013 70 L HA -0.257 4.083 4.340 0.000 0.000 0.212 70 L C 2.403 179.118 176.870 -0.257 0.000 1.073 70 L CA 2.410 57.121 54.840 -0.215 0.000 0.753 70 L CB -1.261 40.835 42.059 0.061 0.000 0.890 70 L HN 0.390 nan 8.230 nan 0.000 0.432 71 K N 0.320 120.504 120.400 -0.359 0.000 2.097 71 K HA -0.163 4.157 4.320 0.000 0.000 0.205 71 K C 1.942 178.356 176.600 -0.308 0.000 1.050 71 K CA 1.001 57.002 56.287 -0.477 0.000 0.938 71 K CB -0.122 31.709 32.500 -1.114 0.000 0.718 71 K HN 0.386 nan 8.250 nan 0.000 0.442 72 R N 0.067 120.388 120.500 -0.298 0.000 2.280 72 R HA 0.025 4.365 4.340 0.000 0.000 0.207 72 R C 1.260 177.423 176.300 -0.227 0.000 1.043 72 R CA 0.586 56.558 56.100 -0.213 0.000 1.006 72 R CB 0.176 30.391 30.300 -0.142 0.000 0.885 72 R HN -0.018 nan 8.270 nan 0.000 0.467 73 K N -0.006 120.188 120.400 -0.342 0.000 2.483 73 K HA 0.098 4.418 4.320 0.000 0.000 0.206 73 K C -0.582 175.897 176.600 -0.202 0.000 1.086 73 K CA 0.168 56.273 56.287 -0.304 0.000 1.052 73 K CB 0.980 33.168 32.500 -0.520 0.000 0.904 73 K HN -0.003 nan 8.250 nan 0.000 0.557 74 D N 0.472 120.777 120.400 -0.158 0.000 3.018 74 D HA -0.041 4.599 4.640 0.000 0.000 0.188 74 D C 0.628 176.919 176.300 -0.014 0.000 1.300 74 D CA 0.069 54.026 54.000 -0.071 0.000 1.411 74 D CB 0.215 40.979 40.800 -0.059 0.000 1.234 74 D HN -0.274 nan 8.370 nan 0.000 0.695 75 V N 1.528 121.440 119.914 -0.003 0.000 2.794 75 V HA -0.229 3.891 4.120 0.000 0.000 0.260 75 V C 2.560 178.727 176.094 0.123 0.000 1.103 75 V CA 2.285 64.629 62.300 0.074 0.000 1.125 75 V CB -0.782 31.068 31.823 0.046 0.000 0.702 75 V HN 0.567 nan 8.190 nan 0.000 0.494 76 A N 0.702 123.561 122.820 0.065 0.000 1.819 76 A HA -0.173 4.147 4.320 0.000 0.000 0.215 76 A C 2.388 180.009 177.584 0.062 0.000 1.226 76 A CA 1.708 53.777 52.037 0.052 0.000 0.608 76 A CB -0.606 18.412 19.000 0.030 0.000 0.877 76 A HN 0.421 nan 8.150 nan 0.000 0.452 77 R N -1.870 118.666 120.500 0.060 0.000 2.119 77 R HA -0.233 4.107 4.340 0.000 0.000 0.246 77 R C 2.141 178.490 176.300 0.081 0.000 1.146 77 R CA 1.948 58.086 56.100 0.064 0.000 0.962 77 R CB -0.776 29.561 30.300 0.063 0.000 0.863 77 R HN 0.719 nan 8.270 nan 0.000 0.442 78 Y N 2.146 122.437 120.300 -0.014 0.000 2.030 78 Y HA -0.331 4.219 4.550 0.000 0.000 0.274 78 Y C 2.654 178.553 175.900 -0.003 0.000 1.153 78 Y CA 2.278 60.369 58.100 -0.015 0.000 1.115 78 Y CB -1.000 37.442 38.460 -0.030 0.000 0.969 78 Y HN 0.181 nan 8.280 nan 0.000 0.488 79 T N -1.249 113.167 114.554 -0.230 0.000 2.665 79 T HA -0.305 4.045 4.350 0.000 0.000 0.268 79 T C 1.714 176.294 174.700 -0.200 0.000 1.035 79 T CA 2.038 63.955 62.100 -0.306 0.000 1.151 79 T CB -0.777 68.045 68.868 -0.077 0.000 0.862 79 T HN 0.624 nan 8.240 nan 0.000 0.438 80 Q N 0.546 120.294 119.800 -0.088 0.000 2.119 80 Q HA 0.161 4.501 4.340 0.000 0.000 0.201 80 Q C 2.482 178.465 176.000 -0.028 0.000 0.972 80 Q CA 1.002 56.782 55.803 -0.038 0.000 0.847 80 Q CB -0.358 28.383 28.738 0.005 0.000 0.903 80 Q HN 0.496 nan 8.270 nan 0.000 0.433 81 L N 0.778 121.975 121.223 -0.043 0.000 2.042 81 L HA -0.221 4.119 4.340 0.000 0.000 0.210 81 L C 2.158 178.985 176.870 -0.071 0.000 1.076 81 L CA 1.182 56.009 54.840 -0.022 0.000 0.749 81 L CB -0.162 41.881 42.059 -0.027 0.000 0.893 81 L HN 0.269 nan 8.230 nan 0.000 0.432 82 I N -0.224 120.243 120.570 -0.171 0.000 2.248 82 I HA -0.326 3.844 4.170 0.000 0.000 0.248 82 I C 2.468 178.537 176.117 -0.080 0.000 1.107 82 I CA 1.261 62.463 61.300 -0.163 0.000 1.373 82 I CB -0.390 37.446 38.000 -0.273 0.000 1.055 82 I HN 0.371 nan 8.210 nan 0.000 0.418 83 E N 2.015 122.179 120.200 -0.059 0.000 2.005 83 E HA -0.239 4.111 4.350 0.000 0.000 0.198 83 E C 2.175 178.790 176.600 0.025 0.000 1.010 83 E CA 1.758 58.148 56.400 -0.016 0.000 0.825 83 E CB -0.273 29.421 29.700 -0.009 0.000 0.769 83 E HN 0.275 nan 8.360 nan 0.000 0.456 84 R N -0.673 119.872 120.500 0.075 0.000 2.355 84 R HA -0.092 4.248 4.340 0.000 0.000 0.219 84 R C 1.137 177.519 176.300 0.138 0.000 1.107 84 R CA 0.836 57.024 56.100 0.146 0.000 1.021 84 R CB -0.125 30.359 30.300 0.306 0.000 0.852 84 R HN 0.216 nan 8.270 nan 0.000 0.475 85 L N -1.714 119.541 121.223 0.054 0.000 2.817 85 L HA 0.284 4.624 4.340 0.000 0.000 0.248 85 L C 1.051 177.924 176.870 0.004 0.000 1.133 85 L CA 0.366 55.214 54.840 0.013 0.000 0.935 85 L CB 0.558 42.581 42.059 -0.059 0.000 1.266 85 L HN 0.168 nan 8.230 nan 0.000 0.535 86 G N 1.042 109.842 108.800 0.000 0.000 2.422 86 G HA2 -0.278 3.682 3.960 0.000 0.000 0.301 86 G HA3 -0.278 3.682 3.960 0.000 0.000 0.301 86 G C 0.336 175.230 174.900 -0.010 0.000 0.981 86 G CA 0.796 45.893 45.100 -0.005 0.000 0.994 86 G HN 0.276 nan 8.290 nan 0.000 0.514 87 L N -2.342 118.867 121.223 -0.023 0.000 2.687 87 L HA 0.629 4.969 4.340 0.000 0.000 0.252 87 L C 1.780 178.640 176.870 -0.016 0.000 1.115 87 L CA -1.112 53.719 54.840 -0.016 0.000 0.893 87 L CB 0.304 42.353 42.059 -0.017 0.000 1.670 87 L HN 0.200 nan 8.230 nan 0.000 0.531 88 R N 1.204 121.707 120.500 0.004 0.000 3.314 88 R HA -0.230 4.110 4.340 0.000 0.000 0.243 88 R C -0.538 175.768 176.300 0.010 0.000 0.954 88 R CA 0.415 56.528 56.100 0.021 0.000 0.645 88 R CB -1.118 29.210 30.300 0.048 0.000 1.022 88 R HN 0.566 nan 8.270 nan 0.000 0.468 89 R N 0.000 120.503 120.500 0.005 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.102 56.100 0.003 0.000 0.921 89 R CB 0.000 30.306 30.300 0.010 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535