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 1zbb_1_f DATA FIRST_RESID 1 DATA SEQUENCE SGRGKXXXXX GKXXXKRHRK VLRDNIQGIT KPAIRRLARR GGVKRISGLI DATA SEQUENCE YEETRGVLKV FLENVIRDAV TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF DATA SEQUENCE GG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 G N 2.223 111.025 108.800 0.004 0.000 2.276 2 G HA2 -0.026 3.934 3.960 0.000 0.000 0.177 2 G HA3 -0.026 3.934 3.960 0.000 0.000 0.177 2 G C -0.423 174.480 174.900 0.004 0.000 1.017 2 G CA -0.195 44.907 45.100 0.004 0.000 0.750 2 G HN 0.747 nan 8.290 nan 0.000 0.506 3 R N -0.491 120.012 120.500 0.004 0.000 2.740 3 R HA 0.885 5.225 4.340 0.000 0.000 0.282 3 R C 0.538 176.840 176.300 0.004 0.000 0.969 3 R CA -0.303 55.799 56.100 0.004 0.000 0.918 3 R CB 2.136 32.438 30.300 0.003 0.000 1.175 3 R HN 0.979 nan 8.270 nan 0.000 0.464 4 G N 0.974 109.776 108.800 0.004 0.000 2.302 4 G HA2 0.071 4.031 3.960 0.000 0.000 0.108 4 G HA3 0.071 4.031 3.960 0.000 0.000 0.108 4 G C -0.988 173.915 174.900 0.005 0.000 0.930 4 G CA 0.130 45.233 45.100 0.005 0.000 1.168 4 G HN 0.695 nan 8.290 nan 0.000 0.398 17 R N 1.335 121.856 120.500 0.034 0.000 2.255 17 R HA 0.362 4.702 4.340 0.000 0.000 0.326 17 R C -0.242 176.129 176.300 0.119 0.000 0.986 17 R CA -0.418 55.719 56.100 0.061 0.000 0.847 17 R CB 0.478 30.805 30.300 0.045 0.000 1.111 17 R HN 0.232 nan 8.270 nan 0.000 0.452 18 H N 1.948 121.020 119.070 0.003 0.000 1.942 18 H HA 0.293 4.849 4.556 0.000 0.000 0.268 18 H C -0.241 175.089 175.328 0.003 0.000 1.730 18 H CA -0.179 55.871 56.048 0.003 0.000 1.421 18 H CB 0.498 30.262 29.762 0.004 0.000 1.749 18 H HN 0.335 nan 8.280 nan 0.000 0.620 19 R N 0.875 121.269 120.500 -0.177 0.000 2.382 19 R HA -0.116 4.224 4.340 0.000 0.000 0.344 19 R C -0.844 175.332 176.300 -0.207 0.000 1.012 19 R CA 0.001 55.987 56.100 -0.190 0.000 0.652 19 R CB -0.901 29.369 30.300 -0.051 0.000 2.004 19 R HN 0.517 nan 8.270 nan 0.000 0.454 20 K N 1.214 121.430 120.400 -0.307 0.000 2.107 20 K HA 0.362 4.682 4.320 0.000 0.000 0.251 20 K C 0.315 176.850 176.600 -0.109 0.000 1.012 20 K CA -0.535 55.641 56.287 -0.185 0.000 0.920 20 K CB 1.002 33.388 32.500 -0.191 0.000 1.033 20 K HN 0.128 nan 8.250 nan 0.000 0.478 21 V N 4.228 124.101 119.914 -0.069 0.000 2.599 21 V HA 0.012 4.132 4.120 0.000 0.000 0.300 21 V C 0.305 176.374 176.094 -0.041 0.000 1.034 21 V CA 0.088 62.361 62.300 -0.045 0.000 1.115 21 V CB 0.330 32.135 31.823 -0.030 0.000 0.934 21 V HN 0.565 nan 8.190 nan 0.000 0.485 22 L N 7.719 128.922 121.223 -0.032 0.000 2.264 22 L HA 0.665 5.005 4.340 0.000 0.000 0.289 22 L C 0.291 177.152 176.870 -0.015 0.000 1.044 22 L CA -0.217 54.609 54.840 -0.024 0.000 0.807 22 L CB 0.649 42.695 42.059 -0.020 0.000 1.192 22 L HN 0.789 nan 8.230 nan 0.000 0.425 23 R N 1.019 121.512 120.500 -0.012 0.000 2.680 23 R HA 0.391 4.731 4.340 0.000 0.000 0.269 23 R C -0.765 175.533 176.300 -0.004 0.000 1.026 23 R CA -0.922 55.174 56.100 -0.007 0.000 0.889 23 R CB 1.188 31.484 30.300 -0.007 0.000 1.241 23 R HN 0.382 nan 8.270 nan 0.000 0.463 24 D N 0.139 120.539 120.400 0.000 0.000 2.983 24 D HA -0.153 4.487 4.640 0.000 0.000 0.225 24 D C -0.079 176.223 176.300 0.004 0.000 1.174 24 D CA 1.156 55.158 54.000 0.003 0.000 0.831 24 D CB -0.628 40.173 40.800 0.001 0.000 1.104 24 D HN 0.708 nan 8.370 nan 0.000 0.421 25 N N -0.159 118.543 118.700 0.004 0.000 2.512 25 N HA -0.091 4.649 4.740 0.000 0.000 0.183 25 N C 1.835 177.352 175.510 0.010 0.000 1.073 25 N CA 0.374 53.428 53.050 0.006 0.000 0.911 25 N CB 0.031 38.521 38.487 0.004 0.000 0.964 25 N HN 0.434 nan 8.380 nan 0.000 0.447 26 I N 1.696 122.274 120.570 0.014 0.000 2.567 26 I HA -0.185 3.985 4.170 0.000 0.000 0.257 26 I C 1.865 177.993 176.117 0.019 0.000 1.184 26 I CA 1.180 62.491 61.300 0.019 0.000 1.451 26 I CB -0.075 37.938 38.000 0.022 0.000 1.089 26 I HN -0.020 nan 8.210 nan 0.000 0.441 27 Q N 0.049 119.856 119.800 0.013 0.000 2.436 27 Q HA 0.053 4.393 4.340 0.000 0.000 0.209 27 Q C 2.098 178.101 176.000 0.004 0.000 0.965 27 Q CA 0.988 56.797 55.803 0.009 0.000 0.910 27 Q CB -0.468 28.273 28.738 0.005 0.000 0.980 27 Q HN 0.619 nan 8.270 nan 0.000 0.491 28 G N 0.233 109.037 108.800 0.006 0.000 2.534 28 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 28 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 28 G C 0.709 175.612 174.900 0.006 0.000 1.128 28 G CA -0.093 45.009 45.100 0.004 0.000 0.784 28 G HN 0.165 nan 8.290 nan 0.000 0.542 29 I N 3.366 123.944 120.570 0.013 0.000 2.260 29 I HA 0.150 4.320 4.170 0.000 0.000 0.297 29 I C 1.189 177.316 176.117 0.017 0.000 1.143 29 I CA -0.916 60.394 61.300 0.018 0.000 1.271 29 I CB -0.861 37.155 38.000 0.027 0.000 1.461 29 I HN -0.005 nan 8.210 nan 0.000 0.530 30 T N 1.648 116.201 114.554 -0.001 0.000 2.813 30 T HA 0.165 4.515 4.350 0.000 0.000 0.297 30 T C 1.318 175.987 174.700 -0.052 0.000 1.036 30 T CA -0.513 61.569 62.100 -0.030 0.000 1.044 30 T CB 1.593 70.436 68.868 -0.042 0.000 0.993 30 T HN 0.607 nan 8.240 nan 0.000 0.535 31 K N 0.958 121.255 120.400 -0.173 0.000 2.032 31 K HA -0.063 4.257 4.320 0.000 0.000 0.209 31 K C -0.850 175.639 176.600 -0.185 0.000 1.048 31 K CA 1.336 57.381 56.287 -0.403 0.000 0.927 31 K CB -1.270 30.803 32.500 -0.711 0.000 0.712 31 K HN 0.427 nan 8.250 nan 0.000 0.441 32 P HA -0.124 nan 4.420 nan 0.000 0.215 32 P C 0.897 178.195 177.300 -0.003 0.000 1.153 32 P CA 1.894 64.964 63.100 -0.049 0.000 0.853 32 P CB -0.055 31.618 31.700 -0.046 0.000 0.788 33 A N -0.660 122.159 122.820 -0.001 0.000 1.873 33 A HA -0.167 4.153 4.320 0.000 0.000 0.215 33 A C 2.196 179.806 177.584 0.042 0.000 1.186 33 A CA 1.460 53.507 52.037 0.017 0.000 0.616 33 A CB -1.621 17.386 19.000 0.012 0.000 0.823 33 A HN 0.104 nan 8.150 nan 0.000 0.442 34 I N -0.986 119.633 120.570 0.082 0.000 2.286 34 I HA -0.240 3.930 4.170 0.000 0.000 0.248 34 I C 2.681 178.881 176.117 0.137 0.000 1.115 34 I CA 1.582 62.959 61.300 0.128 0.000 1.392 34 I CB -0.298 37.853 38.000 0.252 0.000 1.065 34 I HN 0.369 nan 8.210 nan 0.000 0.418 35 R N 1.200 121.806 120.500 0.177 0.000 2.081 35 R HA -0.165 4.175 4.340 0.000 0.000 0.235 35 R C 2.480 178.820 176.300 0.066 0.000 1.131 35 R CA 1.478 57.664 56.100 0.144 0.000 0.960 35 R CB -0.099 30.276 30.300 0.124 0.000 0.856 35 R HN 0.265 nan 8.270 nan 0.000 0.436 36 R N 0.185 120.712 120.500 0.045 0.000 2.081 36 R HA -0.115 4.225 4.340 0.000 0.000 0.235 36 R C 2.433 178.743 176.300 0.016 0.000 1.131 36 R CA 1.623 57.738 56.100 0.024 0.000 0.960 36 R CB -0.423 29.887 30.300 0.015 0.000 0.856 36 R HN 0.261 nan 8.270 nan 0.000 0.436 37 L N 0.136 121.368 121.223 0.016 0.000 2.046 37 L HA -0.180 4.160 4.340 0.000 0.000 0.208 37 L C 2.694 179.560 176.870 -0.005 0.000 1.077 37 L CA 1.334 56.173 54.840 -0.001 0.000 0.747 37 L CB -0.569 41.485 42.059 -0.010 0.000 0.896 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 A N -0.343 122.480 122.820 0.005 0.000 1.902 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.390 179.973 177.584 -0.002 0.000 1.181 38 A CA 1.172 53.205 52.037 -0.005 0.000 0.623 38 A CB -0.352 18.646 19.000 -0.003 0.000 0.818 38 A HN 0.233 nan 8.150 nan 0.000 0.443 39 R N -0.477 120.027 120.500 0.008 0.000 2.073 39 R HA -0.124 4.216 4.340 0.000 0.000 0.234 39 R C 2.308 178.608 176.300 -0.000 0.000 1.134 39 R CA 1.703 57.806 56.100 0.006 0.000 0.952 39 R CB -0.761 29.546 30.300 0.011 0.000 0.850 39 R HN 0.673 nan 8.270 nan 0.000 0.433 40 R N 0.296 120.795 120.500 -0.002 0.000 2.152 40 R HA -0.078 4.262 4.340 0.000 0.000 0.232 40 R C 1.899 178.193 176.300 -0.011 0.000 1.117 40 R CA 1.562 57.658 56.100 -0.006 0.000 0.981 40 R CB -0.436 29.860 30.300 -0.007 0.000 0.870 40 R HN 0.296 nan 8.270 nan 0.000 0.451 41 G N -1.163 107.629 108.800 -0.014 0.000 2.848 41 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 41 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 41 G C 0.797 175.688 174.900 -0.015 0.000 1.152 41 G CA 0.340 45.428 45.100 -0.019 0.000 0.789 41 G HN 0.550 nan 8.290 nan 0.000 0.531 42 G N -1.247 107.547 108.800 -0.011 0.000 2.136 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 42 G C 0.182 175.077 174.900 -0.009 0.000 0.989 42 G CA 0.106 45.200 45.100 -0.009 0.000 0.682 42 G HN 0.662 nan 8.290 nan 0.000 0.522 43 V N 0.675 120.583 119.914 -0.010 0.000 2.498 43 V HA 0.415 4.535 4.120 0.000 0.000 0.279 43 V C 1.453 177.545 176.094 -0.004 0.000 1.048 43 V CA 0.769 63.062 62.300 -0.011 0.000 0.967 43 V CB 1.644 33.456 31.823 -0.018 0.000 0.988 43 V HN 0.381 nan 8.190 nan 0.000 0.473 44 K N 3.956 124.354 120.400 -0.004 0.000 2.348 44 K HA 0.254 4.574 4.320 0.000 0.000 0.194 44 K C 0.824 177.427 176.600 0.005 0.000 1.052 44 K CA 0.136 56.424 56.287 0.002 0.000 1.004 44 K CB 0.495 32.995 32.500 0.000 0.000 0.873 44 K HN 0.605 nan 8.250 nan 0.000 0.523 45 R N 0.565 121.064 120.500 -0.001 0.000 2.604 45 R HA 0.451 4.791 4.340 0.000 0.000 0.281 45 R C -1.679 174.614 176.300 -0.012 0.000 1.020 45 R CA -0.503 55.598 56.100 0.002 0.000 0.899 45 R CB 1.420 31.720 30.300 -0.000 0.000 1.205 45 R HN 0.008 nan 8.270 nan 0.000 0.450 46 I N 2.447 123.013 120.570 -0.007 0.000 2.499 46 I HA 0.233 4.403 4.170 0.000 0.000 0.288 46 I C -0.051 176.031 176.117 -0.059 0.000 1.048 46 I CA -0.834 60.432 61.300 -0.056 0.000 1.062 46 I CB 2.185 40.148 38.000 -0.063 0.000 1.238 46 I HN 0.641 nan 8.210 nan 0.000 0.426 47 S N 3.758 119.399 115.700 -0.097 0.000 2.576 47 S HA 0.223 4.693 4.470 0.000 0.000 0.276 47 S C 1.402 175.948 174.600 -0.091 0.000 1.339 47 S CA 0.202 58.361 58.200 -0.067 0.000 1.039 47 S CB 1.511 64.672 63.200 -0.065 0.000 0.902 47 S HN 0.861 nan 8.310 nan 0.000 0.516 48 G N 2.213 111.021 108.800 0.013 0.000 2.462 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 48 G C 1.130 176.063 174.900 0.055 0.000 1.121 48 G CA 0.703 45.866 45.100 0.104 0.000 0.758 48 G HN 0.738 nan 8.290 nan 0.000 0.559 49 L N 0.639 121.845 121.223 -0.027 0.000 2.554 49 L HA 0.141 4.481 4.340 0.000 0.000 0.226 49 L C 2.330 179.132 176.870 -0.113 0.000 1.137 49 L CA -0.353 54.468 54.840 -0.032 0.000 0.863 49 L CB -0.110 41.935 42.059 -0.024 0.000 0.985 49 L HN 0.108 nan 8.230 nan 0.000 0.451 50 I N -0.481 119.924 120.570 -0.275 0.000 2.361 50 I HA -0.290 3.880 4.170 0.000 0.000 0.251 50 I C 2.359 178.257 176.117 -0.365 0.000 1.133 50 I CA 1.840 62.922 61.300 -0.364 0.000 1.413 50 I CB -0.820 36.881 38.000 -0.498 0.000 1.073 50 I HN 0.272 nan 8.210 nan 0.000 0.424 51 Y N 0.880 121.177 120.300 -0.005 0.000 2.145 51 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 51 Y C 2.671 178.569 175.900 -0.004 0.000 1.145 51 Y CA 1.252 59.349 58.100 -0.005 0.000 1.148 51 Y CB -0.525 37.932 38.460 -0.005 0.000 0.981 51 Y HN 0.081 nan 8.280 nan 0.000 0.507 52 E N 0.600 120.868 120.200 0.113 0.000 2.152 52 E HA -0.171 4.179 4.350 0.000 0.000 0.192 52 E C 1.932 178.549 176.600 0.028 0.000 0.983 52 E CA 1.017 57.458 56.400 0.068 0.000 0.818 52 E CB -0.061 29.672 29.700 0.056 0.000 0.758 52 E HN 0.401 nan 8.360 nan 0.000 0.467 53 E N -0.783 119.416 120.200 -0.003 0.000 2.077 53 E HA -0.119 4.231 4.350 0.000 0.000 0.193 53 E C 1.803 178.396 176.600 -0.011 0.000 0.989 53 E CA 1.888 58.279 56.400 -0.016 0.000 0.800 53 E CB -0.378 29.297 29.700 -0.042 0.000 0.746 53 E HN 0.210 nan 8.360 nan 0.000 0.452 54 T N 0.238 114.780 114.554 -0.019 0.000 2.777 54 T HA -0.089 4.261 4.350 0.000 0.000 0.266 54 T C 1.793 176.501 174.700 0.014 0.000 1.040 54 T CA 1.289 63.383 62.100 -0.011 0.000 1.141 54 T CB -0.190 68.669 68.868 -0.014 0.000 0.868 54 T HN 0.164 nan 8.240 nan 0.000 0.444 55 R N 0.494 121.014 120.500 0.033 0.000 2.091 55 R HA -0.042 4.298 4.340 0.000 0.000 0.238 55 R C 2.895 179.215 176.300 0.034 0.000 1.136 55 R CA 1.373 57.496 56.100 0.038 0.000 0.959 55 R CB -0.752 29.576 30.300 0.046 0.000 0.856 55 R HN 0.438 nan 8.270 nan 0.000 0.437 56 G N 0.361 109.178 108.800 0.028 0.000 2.418 56 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 56 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 56 G C 1.459 176.381 174.900 0.035 0.000 1.158 56 G CA 0.764 45.880 45.100 0.028 0.000 0.771 56 G HN 0.140 nan 8.290 nan 0.000 0.545 57 V N 0.691 120.623 119.914 0.030 0.000 2.358 57 V HA -0.110 4.010 4.120 0.000 0.000 0.246 57 V C 2.664 178.802 176.094 0.073 0.000 1.047 57 V CA 1.601 63.926 62.300 0.042 0.000 1.035 57 V CB -0.352 31.480 31.823 0.015 0.000 0.658 57 V HN 0.367 nan 8.190 nan 0.000 0.452 58 L N 0.527 121.782 121.223 0.052 0.000 2.093 58 L HA -0.144 4.196 4.340 0.000 0.000 0.208 58 L C 2.377 179.327 176.870 0.133 0.000 1.085 58 L CA 2.183 57.071 54.840 0.080 0.000 0.755 58 L CB -0.787 41.292 42.059 0.034 0.000 0.904 58 L HN 0.274 nan 8.230 nan 0.000 0.435 59 K N -1.015 119.436 120.400 0.086 0.000 2.057 59 K HA -0.143 4.177 4.320 0.000 0.000 0.207 59 K C 1.884 178.531 176.600 0.078 0.000 1.049 59 K CA 1.878 58.208 56.287 0.073 0.000 0.931 59 K CB -0.154 32.373 32.500 0.046 0.000 0.714 59 K HN 0.285 nan 8.250 nan 0.000 0.440 60 V N 1.069 121.032 119.914 0.082 0.000 2.295 60 V HA -0.229 3.891 4.120 0.000 0.000 0.246 60 V C 2.042 178.189 176.094 0.089 0.000 1.049 60 V CA 1.960 64.300 62.300 0.067 0.000 1.024 60 V CB -0.600 31.262 31.823 0.064 0.000 0.648 60 V HN 0.357 nan 8.190 nan 0.000 0.447 61 F N 0.249 120.197 119.950 -0.002 0.000 2.069 61 F HA -0.218 4.309 4.527 0.000 0.000 0.298 61 F C 2.113 177.911 175.800 -0.003 0.000 1.113 61 F CA 1.844 59.842 58.000 -0.003 0.000 1.214 61 F CB -0.244 38.754 39.000 -0.004 0.000 0.978 61 F HN 0.010 nan 8.300 nan 0.000 0.474 62 L N -0.006 121.329 121.223 0.187 0.000 2.046 62 L HA -0.218 4.122 4.340 0.000 0.000 0.208 62 L C 2.419 179.264 176.870 -0.043 0.000 1.077 62 L CA 1.723 56.601 54.840 0.063 0.000 0.747 62 L CB -0.763 41.367 42.059 0.119 0.000 0.896 62 L HN 0.210 nan 8.230 nan 0.000 0.432 63 E N -0.052 120.136 120.200 -0.020 0.000 2.085 63 E HA -0.228 4.122 4.350 0.000 0.000 0.194 63 E C 1.925 178.480 176.600 -0.075 0.000 0.994 63 E CA 1.350 57.730 56.400 -0.035 0.000 0.801 63 E CB -0.061 29.629 29.700 -0.016 0.000 0.743 63 E HN 0.468 nan 8.360 nan 0.000 0.453 64 N N 0.143 118.772 118.700 -0.119 0.000 2.106 64 N HA -0.118 4.622 4.740 0.000 0.000 0.188 64 N C 1.922 177.323 175.510 -0.182 0.000 1.029 64 N CA 0.904 53.865 53.050 -0.149 0.000 0.848 64 N CB -0.387 37.994 38.487 -0.176 0.000 1.007 64 N HN 0.008 nan 8.380 nan 0.000 0.423 65 V N 1.544 121.287 119.914 -0.285 0.000 2.307 65 V HA -0.111 4.009 4.120 0.000 0.000 0.245 65 V C 2.265 178.295 176.094 -0.107 0.000 1.045 65 V CA 1.072 63.229 62.300 -0.238 0.000 1.024 65 V CB -0.399 31.207 31.823 -0.362 0.000 0.651 65 V HN 0.197 nan 8.190 nan 0.000 0.449 66 I N -0.159 120.356 120.570 -0.091 0.000 2.226 66 I HA -0.265 3.905 4.170 0.000 0.000 0.245 66 I C 2.755 178.855 176.117 -0.029 0.000 1.100 66 I CA 1.738 63.014 61.300 -0.040 0.000 1.374 66 I CB -0.423 37.560 38.000 -0.028 0.000 1.057 66 I HN 0.245 nan 8.210 nan 0.000 0.413 67 R N 1.061 121.533 120.500 -0.046 0.000 2.094 67 R HA -0.235 4.106 4.340 0.000 0.000 0.239 67 R C 1.818 178.088 176.300 -0.050 0.000 1.137 67 R CA 2.383 58.457 56.100 -0.044 0.000 0.943 67 R CB -0.256 30.012 30.300 -0.053 0.000 0.850 67 R HN 0.279 nan 8.270 nan 0.000 0.433 68 D N 0.075 120.444 120.400 -0.052 0.000 2.144 68 D HA -0.084 4.556 4.640 0.000 0.000 0.200 68 D C 1.724 178.047 176.300 0.037 0.000 0.978 68 D CA 1.412 55.373 54.000 -0.064 0.000 0.833 68 D CB -0.244 40.545 40.800 -0.018 0.000 0.961 68 D HN 0.423 nan 8.370 nan 0.000 0.470 69 A N 0.449 123.332 122.820 0.104 0.000 1.902 69 A HA -0.125 4.195 4.320 0.000 0.000 0.217 69 A C 2.440 180.112 177.584 0.146 0.000 1.181 69 A CA 1.106 53.256 52.037 0.188 0.000 0.623 69 A CB -0.666 18.385 19.000 0.086 0.000 0.818 69 A HN 0.153 nan 8.150 nan 0.000 0.443 70 V N -0.254 119.696 119.914 0.061 0.000 2.515 70 V HA -0.183 3.937 4.120 0.000 0.000 0.250 70 V C 2.659 178.774 176.094 0.036 0.000 1.058 70 V CA 2.280 64.607 62.300 0.046 0.000 1.064 70 V CB -1.121 30.712 31.823 0.017 0.000 0.675 70 V HN 0.600 nan 8.190 nan 0.000 0.461 71 T N -0.884 113.657 114.554 -0.022 0.000 2.788 71 T HA -0.195 4.155 4.350 0.000 0.000 0.268 71 T C 1.728 176.397 174.700 -0.052 0.000 1.044 71 T CA 1.745 63.794 62.100 -0.084 0.000 1.139 71 T CB -0.349 68.396 68.868 -0.205 0.000 0.867 71 T HN 0.514 nan 8.240 nan 0.000 0.454 72 Y N 1.510 121.848 120.300 0.063 0.000 2.200 72 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 72 Y C 3.055 179.028 175.900 0.121 0.000 1.137 72 Y CA 1.076 59.235 58.100 0.098 0.000 1.163 72 Y CB -0.700 37.834 38.460 0.122 0.000 0.988 72 Y HN 0.159 nan 8.280 nan 0.000 0.518 73 T N -0.152 114.546 114.554 0.239 0.000 2.652 73 T HA -0.212 4.138 4.350 0.000 0.000 0.267 73 T C 1.581 176.350 174.700 0.115 0.000 1.039 73 T CA 1.782 63.973 62.100 0.152 0.000 1.153 73 T CB -0.297 68.630 68.868 0.099 0.000 0.863 73 T HN 0.416 nan 8.240 nan 0.000 0.428 74 E N -0.066 120.190 120.200 0.094 0.000 2.106 74 E HA -0.174 4.176 4.350 0.000 0.000 0.192 74 E C 2.124 178.764 176.600 0.066 0.000 0.984 74 E CA 1.089 57.526 56.400 0.061 0.000 0.806 74 E CB -0.214 29.510 29.700 0.040 0.000 0.750 74 E HN 0.619 nan 8.360 nan 0.000 0.458 75 H N 0.413 119.503 119.070 0.033 0.000 2.421 75 H HA -0.007 4.549 4.556 0.000 0.000 0.298 75 H C 1.564 176.922 175.328 0.050 0.000 1.087 75 H CA 1.537 57.605 56.048 0.033 0.000 1.330 75 H CB 0.082 29.867 29.762 0.038 0.000 1.388 75 H HN 0.116 nan 8.280 nan 0.000 0.526 76 A N 0.091 122.964 122.820 0.089 0.000 2.251 76 A HA 0.130 4.450 4.320 0.000 0.000 0.209 76 A C 0.759 178.341 177.584 -0.004 0.000 1.187 76 A CA 0.373 52.438 52.037 0.048 0.000 0.823 76 A CB -0.215 18.867 19.000 0.136 0.000 0.846 76 A HN 0.540 nan 8.150 nan 0.000 0.486 77 K N -0.974 119.413 120.400 -0.022 0.000 3.129 77 K HA -0.178 4.142 4.320 0.000 0.000 0.273 77 K C -0.119 176.485 176.600 0.006 0.000 1.123 77 K CA 0.867 57.143 56.287 -0.019 0.000 0.800 77 K CB -1.202 31.275 32.500 -0.038 0.000 1.238 77 K HN 0.628 nan 8.250 nan 0.000 0.492 78 R N 0.263 120.779 120.500 0.026 0.000 2.674 78 R HA 0.319 4.659 4.340 0.000 0.000 0.266 78 R C 0.872 177.189 176.300 0.028 0.000 1.016 78 R CA -0.664 55.454 56.100 0.030 0.000 1.062 78 R CB 0.747 31.074 30.300 0.045 0.000 1.142 78 R HN 0.031 nan 8.270 nan 0.000 0.517 79 K N -0.059 120.355 120.400 0.024 0.000 2.374 79 K HA 0.150 4.470 4.320 0.000 0.000 0.202 79 K C -0.426 176.188 176.600 0.024 0.000 1.040 79 K CA 0.321 56.621 56.287 0.021 0.000 1.085 79 K CB 1.290 33.800 32.500 0.016 0.000 0.873 79 K HN 0.435 nan 8.250 nan 0.000 0.539 80 T N 1.498 116.069 114.554 0.027 0.000 2.786 80 T HA 0.255 4.605 4.350 0.000 0.000 0.283 80 T C -0.230 174.489 174.700 0.032 0.000 0.992 80 T CA -0.568 61.548 62.100 0.026 0.000 0.954 80 T CB 2.246 71.128 68.868 0.024 0.000 0.934 80 T HN -0.250 nan 8.240 nan 0.000 0.440 81 V N 5.001 124.931 119.914 0.028 0.000 2.470 81 V HA 0.285 4.405 4.120 0.000 0.000 0.276 81 V C 1.192 177.296 176.094 0.018 0.000 1.040 81 V CA -0.457 61.861 62.300 0.030 0.000 1.008 81 V CB 0.309 32.145 31.823 0.022 0.000 0.990 81 V HN 1.091 nan 8.190 nan 0.000 0.477 82 T N 2.393 116.957 114.554 0.017 0.000 2.902 82 T HA 0.589 4.939 4.350 0.000 0.000 0.280 82 T C 1.284 175.964 174.700 -0.034 0.000 0.992 82 T CA -0.091 62.008 62.100 -0.002 0.000 1.015 82 T CB 1.770 70.638 68.868 0.000 0.000 1.044 82 T HN 0.661 nan 8.240 nan 0.000 0.520 83 A N 1.081 123.882 122.820 -0.032 0.000 1.933 83 A HA -0.013 4.307 4.320 0.000 0.000 0.218 83 A C 2.306 179.810 177.584 -0.134 0.000 1.175 83 A CA 1.138 53.142 52.037 -0.055 0.000 0.628 83 A CB -0.869 18.163 19.000 0.054 0.000 0.814 83 A HN 0.747 nan 8.150 nan 0.000 0.444 84 M N 0.236 119.730 119.600 -0.177 0.000 2.159 84 M HA -0.117 4.363 4.480 0.000 0.000 0.263 84 M C 1.370 177.360 176.300 -0.517 0.000 1.063 84 M CA 1.264 56.300 55.300 -0.439 0.000 1.110 84 M CB -1.458 30.910 32.600 -0.386 0.000 1.374 84 M HN 0.368 nan 8.290 nan 0.000 0.411 85 D N -0.063 120.225 120.400 -0.187 0.000 2.123 85 D HA -0.113 4.527 4.640 0.000 0.000 0.196 85 D C 2.248 178.527 176.300 -0.035 0.000 0.992 85 D CA 1.118 55.098 54.000 -0.033 0.000 0.833 85 D CB -0.213 40.641 40.800 0.091 0.000 0.954 85 D HN 0.182 nan 8.370 nan 0.000 0.455 86 V N 0.735 120.600 119.914 -0.081 0.000 2.307 86 V HA -0.186 3.934 4.120 0.000 0.000 0.245 86 V C 2.710 178.747 176.094 -0.095 0.000 1.045 86 V CA 0.927 63.184 62.300 -0.072 0.000 1.024 86 V CB -0.440 31.315 31.823 -0.114 0.000 0.651 86 V HN 0.043 nan 8.190 nan 0.000 0.449 87 V N -0.821 118.983 119.914 -0.183 0.000 2.332 87 V HA -0.318 3.802 4.120 0.000 0.000 0.248 87 V C 2.151 178.190 176.094 -0.093 0.000 1.055 87 V CA 2.267 64.474 62.300 -0.155 0.000 1.038 87 V CB -0.801 30.886 31.823 -0.227 0.000 0.651 87 V HN 0.579 nan 8.190 nan 0.000 0.450 88 Y N -0.039 120.183 120.300 -0.130 0.000 2.242 88 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 88 Y C 2.553 178.419 175.900 -0.058 0.000 1.137 88 Y CA 0.665 58.628 58.100 -0.229 0.000 1.181 88 Y CB -0.378 37.663 38.460 -0.697 0.000 0.989 88 Y HN 0.246 nan 8.280 nan 0.000 0.527 89 A N 0.377 123.311 122.820 0.190 0.000 1.902 89 A HA -0.151 4.169 4.320 0.000 0.000 0.217 89 A C 2.163 179.810 177.584 0.105 0.000 1.181 89 A CA 1.307 53.493 52.037 0.250 0.000 0.623 89 A CB -0.984 18.125 19.000 0.182 0.000 0.818 89 A HN 0.461 nan 8.150 nan 0.000 0.443 90 L N -0.687 120.568 121.223 0.053 0.000 2.046 90 L HA -0.194 4.146 4.340 0.000 0.000 0.208 90 L C 2.655 179.562 176.870 0.062 0.000 1.077 90 L CA 1.907 56.767 54.840 0.033 0.000 0.747 90 L CB -0.384 41.697 42.059 0.036 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.432 91 K N 0.915 121.369 120.400 0.090 0.000 2.063 91 K HA -0.224 4.096 4.320 0.000 0.000 0.208 91 K C 2.247 178.901 176.600 0.088 0.000 1.048 91 K CA 1.725 58.072 56.287 0.099 0.000 0.928 91 K CB -0.037 32.544 32.500 0.135 0.000 0.713 91 K HN 0.324 nan 8.250 nan 0.000 0.442 92 R N 0.100 120.665 120.500 0.109 0.000 2.235 92 R HA -0.091 4.249 4.340 0.000 0.000 0.213 92 R C 1.058 177.390 176.300 0.054 0.000 1.059 92 R CA 1.199 57.354 56.100 0.092 0.000 0.997 92 R CB -0.083 30.300 30.300 0.139 0.000 0.884 92 R HN 0.280 nan 8.270 nan 0.000 0.462 93 Q N 0.445 120.270 119.800 0.041 0.000 2.220 93 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 93 Q C 0.200 176.217 176.000 0.030 0.000 0.865 93 Q CA 0.243 56.054 55.803 0.014 0.000 0.960 93 Q CB 1.234 29.953 28.738 -0.030 0.000 1.097 93 Q HN 0.627 nan 8.270 nan 0.000 0.493 94 G N 2.119 110.944 108.800 0.041 0.000 2.221 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 94 G C 0.163 175.092 174.900 0.049 0.000 1.041 94 G CA -0.052 45.073 45.100 0.041 0.000 0.807 94 G HN 0.181 nan 8.290 nan 0.000 0.502 95 R N 0.544 121.080 120.500 0.059 0.000 2.834 95 R HA 0.211 4.551 4.340 0.000 0.000 0.362 95 R C 0.450 176.785 176.300 0.059 0.000 1.147 95 R CA -0.172 55.974 56.100 0.077 0.000 1.125 95 R CB -0.267 30.116 30.300 0.139 0.000 1.361 95 R HN 0.280 nan 8.270 nan 0.000 0.598 96 T N 2.006 116.583 114.554 0.038 0.000 2.891 96 T HA -0.023 4.327 4.350 0.000 0.000 0.296 96 T C 0.157 174.866 174.700 0.015 0.000 1.025 96 T CA 0.562 62.689 62.100 0.045 0.000 1.149 96 T CB 0.327 69.220 68.868 0.042 0.000 1.007 96 T HN 0.122 nan 8.240 nan 0.000 0.528 97 L N 5.100 126.383 121.223 0.099 0.000 2.356 97 L HA 0.558 4.898 4.340 0.000 0.000 0.277 97 L C -1.497 175.567 176.870 0.322 0.000 0.996 97 L CA -0.757 54.167 54.840 0.140 0.000 0.822 97 L CB 0.981 43.127 42.059 0.145 0.000 1.256 97 L HN 0.450 nan 8.230 nan 0.000 0.413 98 Y N 3.438 123.806 120.300 0.113 0.000 2.457 98 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 98 Y C 1.211 177.156 175.900 0.074 0.000 1.119 98 Y CA -1.103 57.043 58.100 0.077 0.000 1.143 98 Y CB 1.981 40.463 38.460 0.037 0.000 1.230 98 Y HN 0.741 nan 8.280 nan 0.000 0.469 99 G N 0.683 109.553 108.800 0.117 0.000 2.231 99 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 99 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 99 G C 0.095 174.689 174.900 -0.511 0.000 0.996 99 G CA -0.302 44.687 45.100 -0.184 0.000 0.645 99 G HN 0.471 nan 8.290 nan 0.000 0.498 100 F N 1.707 121.664 119.950 0.012 0.000 2.764 100 F HA 0.541 5.068 4.527 0.000 0.000 0.310 100 F C 1.308 177.076 175.800 -0.053 0.000 1.124 100 F CA 0.640 58.628 58.000 -0.020 0.000 1.252 100 F CB 1.299 40.286 39.000 -0.022 0.000 1.010 100 F HN 0.854 nan 8.300 nan 0.000 0.518 101 G N -0.409 108.408 108.800 0.028 0.000 2.541 101 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 101 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 101 G C -0.070 174.817 174.900 -0.022 0.000 1.286 101 G CA -0.384 44.709 45.100 -0.012 0.000 0.894 101 G HN 1.048 nan 8.290 nan 0.000 0.575 102 G N 0.000 108.785 108.800 -0.026 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.108 45.100 0.014 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925