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_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 I N 1.626 122.196 120.570 -0.001 0.000 3.138 3 I HA -0.018 4.152 4.170 0.000 0.000 0.286 3 I C 0.562 176.678 176.117 -0.001 0.000 1.194 3 I CA 0.752 62.052 61.300 -0.001 0.000 1.392 3 I CB -0.758 37.242 38.000 -0.001 0.000 1.476 3 I HN 0.319 nan 8.210 nan 0.000 0.579 4 K N 3.396 123.796 120.400 -0.002 0.000 2.894 4 K HA 0.043 4.363 4.320 0.000 0.000 0.293 4 K C 0.556 177.154 176.600 -0.002 0.000 1.091 4 K CA 0.087 56.373 56.287 -0.002 0.000 0.865 4 K CB 1.338 33.837 32.500 -0.002 0.000 1.441 4 K HN 0.384 nan 8.250 nan 0.000 0.361 5 S N 0.419 116.118 115.700 -0.003 0.000 2.465 5 S HA -0.140 4.330 4.470 0.000 0.000 0.241 5 S C 1.678 176.276 174.600 -0.003 0.000 1.000 5 S CA 1.633 59.831 58.200 -0.003 0.000 0.964 5 S CB -0.203 62.995 63.200 -0.004 0.000 0.763 5 S HN 0.602 nan 8.310 nan 0.000 0.512 6 A N 1.893 124.712 122.820 -0.003 0.000 2.032 6 A HA -0.148 4.172 4.320 0.000 0.000 0.221 6 A C 2.155 179.738 177.584 -0.003 0.000 1.165 6 A CA 1.843 53.878 52.037 -0.003 0.000 0.645 6 A CB -0.863 18.136 19.000 -0.003 0.000 0.807 6 A HN 0.667 nan 8.150 nan 0.000 0.453 7 K N -0.126 120.273 120.400 -0.002 0.000 2.052 7 K HA -0.288 4.032 4.320 0.000 0.000 0.215 7 K C 2.166 178.765 176.600 -0.002 0.000 1.053 7 K CA 2.278 58.564 56.287 -0.002 0.000 0.934 7 K CB -0.199 32.300 32.500 -0.002 0.000 0.717 7 K HN 0.524 nan 8.250 nan 0.000 0.450 8 K N 0.235 120.633 120.400 -0.003 0.000 2.026 8 K HA -0.205 4.115 4.320 0.000 0.000 0.208 8 K C 2.221 178.818 176.600 -0.004 0.000 1.048 8 K CA 1.500 57.785 56.287 -0.004 0.000 0.929 8 K CB -0.109 32.388 32.500 -0.005 0.000 0.713 8 K HN -0.048 nan 8.250 nan 0.000 0.439 9 R N 0.561 121.058 120.500 -0.005 0.000 2.096 9 R HA -0.100 4.240 4.340 0.000 0.000 0.240 9 R C 2.069 178.367 176.300 -0.004 0.000 1.139 9 R CA 1.818 57.915 56.100 -0.005 0.000 0.952 9 R CB -0.846 29.451 30.300 -0.005 0.000 0.854 9 R HN 0.387 nan 8.270 nan 0.000 0.436 10 A N 0.254 123.073 122.820 -0.002 0.000 1.892 10 A HA -0.192 4.128 4.320 0.000 0.000 0.218 10 A C 2.220 179.804 177.584 0.000 0.000 1.188 10 A CA 2.019 54.056 52.037 -0.001 0.000 0.631 10 A CB -0.692 18.308 19.000 -0.000 0.000 0.822 10 A HN 0.378 nan 8.150 nan 0.000 0.447 11 I N -1.207 119.363 120.570 -0.000 0.000 2.286 11 I HA -0.236 3.934 4.170 0.000 0.000 0.245 11 I C 2.734 178.851 176.117 -0.000 0.000 1.104 11 I CA 1.481 62.781 61.300 0.001 0.000 1.397 11 I CB -0.525 37.475 38.000 -0.000 0.000 1.072 11 I HN 0.475 nan 8.210 nan 0.000 0.417 12 Q N 0.731 120.529 119.800 -0.003 0.000 2.077 12 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 12 Q C 2.371 178.369 176.000 -0.005 0.000 0.989 12 Q CA 2.505 58.304 55.803 -0.007 0.000 0.853 12 Q CB -0.081 28.651 28.738 -0.010 0.000 0.907 12 Q HN 0.457 nan 8.270 nan 0.000 0.418 13 S N -0.175 115.524 115.700 -0.002 0.000 2.355 13 S HA -0.178 4.292 4.470 0.000 0.000 0.222 13 S C 1.871 176.475 174.600 0.008 0.000 1.031 13 S CA 1.240 59.441 58.200 0.001 0.000 0.993 13 S CB -0.357 62.843 63.200 0.000 0.000 0.859 13 S HN 0.434 nan 8.310 nan 0.000 0.453 14 E N 1.319 121.523 120.200 0.008 0.000 2.038 14 E HA -0.176 4.174 4.350 0.000 0.000 0.195 14 E C 2.086 178.697 176.600 0.017 0.000 1.000 14 E CA 1.198 57.604 56.400 0.011 0.000 0.803 14 E CB -0.353 29.352 29.700 0.009 0.000 0.750 14 E HN 0.278 nan 8.360 nan 0.000 0.448 15 K N 0.225 120.634 120.400 0.014 0.000 2.097 15 K HA -0.063 4.257 4.320 0.000 0.000 0.206 15 K C 1.957 178.576 176.600 0.032 0.000 1.049 15 K CA 1.049 57.348 56.287 0.020 0.000 0.933 15 K CB -0.448 32.058 32.500 0.011 0.000 0.717 15 K HN 0.176 nan 8.250 nan 0.000 0.442 16 A N 1.399 124.233 122.820 0.024 0.000 1.930 16 A HA -0.158 4.162 4.320 0.000 0.000 0.217 16 A C 2.195 179.823 177.584 0.073 0.000 1.175 16 A CA 1.259 53.316 52.037 0.033 0.000 0.627 16 A CB -0.442 18.562 19.000 0.007 0.000 0.815 16 A HN 0.217 nan 8.150 nan 0.000 0.443 17 R N 0.386 120.916 120.500 0.050 0.000 2.096 17 R HA -0.194 4.146 4.340 0.000 0.000 0.240 17 R C 1.922 178.256 176.300 0.056 0.000 1.139 17 R CA 2.173 58.301 56.100 0.048 0.000 0.952 17 R CB -0.442 29.875 30.300 0.029 0.000 0.854 17 R HN 0.550 nan 8.270 nan 0.000 0.436 18 K N -0.622 119.811 120.400 0.056 0.000 2.044 18 K HA -0.224 4.096 4.320 0.000 0.000 0.210 18 K C 2.294 178.932 176.600 0.063 0.000 1.049 18 K CA 1.865 58.182 56.287 0.050 0.000 0.927 18 K CB -0.480 32.049 32.500 0.049 0.000 0.713 18 K HN 0.393 nan 8.250 nan 0.000 0.443 19 H N 1.000 120.074 119.070 0.006 0.000 2.321 19 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 19 H C 1.521 176.854 175.328 0.008 0.000 1.087 19 H CA 2.002 58.053 56.048 0.006 0.000 1.319 19 H CB 0.100 29.864 29.762 0.003 0.000 1.379 19 H HN 0.193 nan 8.280 nan 0.000 0.501 20 N N 0.659 119.424 118.700 0.108 0.000 2.069 20 N HA -0.133 4.607 4.740 0.000 0.000 0.191 20 N C 2.212 177.706 175.510 -0.027 0.000 1.031 20 N CA 1.757 54.835 53.050 0.047 0.000 0.852 20 N CB -0.441 38.092 38.487 0.077 0.000 1.018 20 N HN 0.417 nan 8.380 nan 0.000 0.423 21 A N 0.811 123.625 122.820 -0.010 0.000 1.849 21 A HA -0.248 4.072 4.320 0.000 0.000 0.217 21 A C 2.351 179.913 177.584 -0.037 0.000 1.202 21 A CA 2.618 54.648 52.037 -0.013 0.000 0.629 21 A CB -1.399 17.601 19.000 0.000 0.000 0.834 21 A HN 0.448 nan 8.150 nan 0.000 0.447 22 S N 0.093 115.756 115.700 -0.062 0.000 2.369 22 S HA -0.290 4.180 4.470 0.000 0.000 0.225 22 S C 1.989 176.534 174.600 -0.092 0.000 1.043 22 S CA 1.567 59.723 58.200 -0.072 0.000 1.074 22 S CB -0.645 62.500 63.200 -0.092 0.000 0.962 22 S HN 0.537 nan 8.310 nan 0.000 0.433 23 R N 1.403 121.793 120.500 -0.183 0.000 2.105 23 R HA 0.043 4.383 4.340 0.000 0.000 0.239 23 R C 2.555 178.817 176.300 -0.062 0.000 1.135 23 R CA 1.499 57.504 56.100 -0.159 0.000 0.967 23 R CB -0.981 29.165 30.300 -0.257 0.000 0.861 23 R HN 0.593 nan 8.270 nan 0.000 0.442 24 R N 0.586 121.061 120.500 -0.042 0.000 2.073 24 R HA -0.069 4.271 4.340 0.000 0.000 0.234 24 R C 2.246 178.557 176.300 0.019 0.000 1.134 24 R CA 1.792 57.892 56.100 0.001 0.000 0.952 24 R CB -0.013 30.292 30.300 0.008 0.000 0.850 24 R HN 0.127 nan 8.270 nan 0.000 0.433 25 S N 1.031 116.739 115.700 0.012 0.000 2.359 25 S HA -0.229 4.241 4.470 0.000 0.000 0.222 25 S C 1.845 176.481 174.600 0.060 0.000 1.038 25 S CA 1.616 59.833 58.200 0.027 0.000 1.051 25 S CB -0.361 62.848 63.200 0.015 0.000 0.944 25 S HN 0.363 nan 8.310 nan 0.000 0.433 26 M N 1.359 121.002 119.600 0.070 0.000 2.073 26 M HA -0.150 4.330 4.480 0.000 0.000 0.258 26 M C 2.150 178.598 176.300 0.248 0.000 1.070 26 M CA 1.822 57.221 55.300 0.165 0.000 1.103 26 M CB -0.865 31.806 32.600 0.117 0.000 1.321 26 M HN 0.418 nan 8.290 nan 0.000 0.405 27 M N -0.085 119.579 119.600 0.108 0.000 2.067 27 M HA -0.252 4.228 4.480 0.000 0.000 0.260 27 M C 2.069 178.438 176.300 0.114 0.000 1.069 27 M CA 1.712 57.059 55.300 0.078 0.000 1.117 27 M CB -0.497 32.116 32.600 0.022 0.000 1.334 27 M HN 0.271 nan 8.290 nan 0.000 0.407 28 R N 0.275 120.825 120.500 0.084 0.000 2.112 28 R HA -0.187 4.153 4.340 0.000 0.000 0.242 28 R C 2.196 178.534 176.300 0.063 0.000 1.137 28 R CA 2.470 58.606 56.100 0.061 0.000 0.944 28 R CB -1.700 28.631 30.300 0.051 0.000 0.857 28 R HN 0.656 nan 8.270 nan 0.000 0.435 29 T N -0.654 113.947 114.554 0.079 0.000 2.652 29 T HA -0.157 4.193 4.350 0.000 0.000 0.267 29 T C 1.976 176.682 174.700 0.010 0.000 1.039 29 T CA 1.387 63.502 62.100 0.025 0.000 1.153 29 T CB -0.699 68.154 68.868 -0.024 0.000 0.863 29 T HN 0.079 nan 8.240 nan 0.000 0.428 30 F N 1.602 121.537 119.950 -0.025 0.000 2.161 30 F HA 0.085 4.612 4.527 0.000 0.000 0.300 30 F C 2.288 178.067 175.800 -0.035 0.000 1.089 30 F CA 0.711 58.693 58.000 -0.030 0.000 1.282 30 F CB -0.618 38.356 39.000 -0.043 0.000 1.010 30 F HN 0.142 nan 8.300 nan 0.000 0.485 31 I N -0.407 120.234 120.570 0.119 0.000 2.315 31 I HA -0.288 3.882 4.170 0.000 0.000 0.248 31 I C 2.203 178.343 176.117 0.038 0.000 1.117 31 I CA 1.353 62.656 61.300 0.005 0.000 1.404 31 I CB -0.493 37.416 38.000 -0.153 0.000 1.071 31 I HN 0.060 nan 8.210 nan 0.000 0.419 32 K N 1.110 121.539 120.400 0.049 0.000 2.097 32 K HA -0.134 4.186 4.320 0.000 0.000 0.205 32 K C 2.081 178.756 176.600 0.125 0.000 1.050 32 K CA 1.150 57.499 56.287 0.104 0.000 0.938 32 K CB -0.054 32.491 32.500 0.076 0.000 0.718 32 K HN 0.254 nan 8.250 nan 0.000 0.442 33 K N 0.580 121.005 120.400 0.043 0.000 2.103 33 K HA -0.140 4.180 4.320 0.000 0.000 0.207 33 K C 1.992 178.615 176.600 0.038 0.000 1.048 33 K CA 1.411 57.702 56.287 0.007 0.000 0.930 33 K CB -0.192 32.276 32.500 -0.053 0.000 0.716 33 K HN -0.027 nan 8.250 nan 0.000 0.444 34 V N 0.743 120.708 119.914 0.085 0.000 2.295 34 V HA -0.291 3.829 4.120 0.000 0.000 0.246 34 V C 2.163 178.323 176.094 0.110 0.000 1.049 34 V CA 1.868 64.235 62.300 0.112 0.000 1.024 34 V CB -0.810 31.109 31.823 0.160 0.000 0.648 34 V HN 0.278 nan 8.190 nan 0.000 0.447 35 Y N 1.996 122.311 120.300 0.024 0.000 2.097 35 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 35 Y C 2.447 178.352 175.900 0.009 0.000 1.152 35 Y CA 1.562 59.673 58.100 0.017 0.000 1.136 35 Y CB -0.977 37.490 38.460 0.012 0.000 0.975 35 Y HN 0.115 nan 8.280 nan 0.000 0.498 36 A N 1.266 123.907 122.820 -0.298 0.000 1.884 36 A HA -0.281 4.039 4.320 0.000 0.000 0.219 36 A C 2.533 179.949 177.584 -0.281 0.000 1.197 36 A CA 3.009 54.820 52.037 -0.378 0.000 0.637 36 A CB -1.773 17.145 19.000 -0.136 0.000 0.827 36 A HN 0.770 nan 8.150 nan 0.000 0.450 37 A N -0.370 122.363 122.820 -0.144 0.000 1.865 37 A HA -0.105 4.215 4.320 0.000 0.000 0.217 37 A C 2.120 179.640 177.584 -0.107 0.000 1.191 37 A CA 1.710 53.691 52.037 -0.093 0.000 0.623 37 A CB -0.588 18.392 19.000 -0.034 0.000 0.826 37 A HN 0.436 nan 8.150 nan 0.000 0.444 38 I N 0.013 120.524 120.570 -0.099 0.000 2.091 38 I HA -0.228 3.942 4.170 0.000 0.000 0.239 38 I C 2.594 178.639 176.117 -0.121 0.000 1.061 38 I CA 1.987 63.244 61.300 -0.073 0.000 1.317 38 I CB -1.123 36.875 38.000 -0.004 0.000 1.031 38 I HN 0.500 nan 8.210 nan 0.000 0.401 39 E N 0.893 120.935 120.200 -0.263 0.000 2.110 39 E HA -0.176 4.174 4.350 0.000 0.000 0.193 39 E C 1.943 178.434 176.600 -0.181 0.000 0.988 39 E CA 1.433 57.675 56.400 -0.264 0.000 0.804 39 E CB 0.126 29.468 29.700 -0.597 0.000 0.745 39 E HN 0.441 nan 8.360 nan 0.000 0.458 40 A N 0.249 122.954 122.820 -0.191 0.000 2.238 40 A HA 0.253 4.573 4.320 0.000 0.000 0.208 40 A C 1.037 178.574 177.584 -0.079 0.000 1.177 40 A CA 0.955 52.920 52.037 -0.120 0.000 0.804 40 A CB -0.374 18.556 19.000 -0.117 0.000 0.823 40 A HN 0.295 nan 8.150 nan 0.000 0.482 41 G N -0.297 108.458 108.800 -0.075 0.000 2.883 41 G HA2 0.000 3.960 3.960 0.000 0.000 0.219 41 G HA3 0.000 3.960 3.960 0.000 0.000 0.219 41 G C -0.611 174.265 174.900 -0.041 0.000 0.908 41 G CA 0.203 45.274 45.100 -0.048 0.000 0.978 41 G HN 0.600 nan 8.290 nan 0.000 0.365 42 D N 2.557 122.935 120.400 -0.035 0.000 2.914 42 D HA 0.029 4.669 4.640 0.000 0.000 0.236 42 D C 1.637 177.927 176.300 -0.018 0.000 1.405 42 D CA -0.069 53.916 54.000 -0.026 0.000 0.900 42 D CB -0.040 40.743 40.800 -0.028 0.000 1.518 42 D HN 0.459 nan 8.370 nan 0.000 0.548 43 K N 0.713 121.103 120.400 -0.016 0.000 2.218 43 K HA -0.158 4.162 4.320 0.000 0.000 0.205 43 K C 1.347 177.945 176.600 -0.004 0.000 1.046 43 K CA 1.271 57.549 56.287 -0.014 0.000 0.933 43 K CB -0.662 31.829 32.500 -0.015 0.000 0.728 43 K HN 0.227 nan 8.250 nan 0.000 0.454 44 A N 2.030 124.849 122.820 -0.001 0.000 1.821 44 A HA 0.108 4.428 4.320 0.000 0.000 0.215 44 A C 2.643 180.237 177.584 0.017 0.000 1.214 44 A CA 2.324 54.365 52.037 0.007 0.000 0.608 44 A CB -1.275 17.727 19.000 0.003 0.000 0.862 44 A HN 0.468 nan 8.150 nan 0.000 0.448 45 A N -0.357 122.469 122.820 0.011 0.000 1.986 45 A HA 0.072 4.392 4.320 0.000 0.000 0.220 45 A C 2.449 180.054 177.584 0.036 0.000 1.171 45 A CA 2.444 54.492 52.037 0.018 0.000 0.640 45 A CB -1.139 17.862 19.000 0.002 0.000 0.811 45 A HN 1.185 nan 8.150 nan 0.000 0.451 46 A N -0.646 122.190 122.820 0.027 0.000 1.849 46 A HA -0.270 4.050 4.320 0.000 0.000 0.217 46 A C 2.137 179.776 177.584 0.092 0.000 1.202 46 A CA 1.781 53.844 52.037 0.043 0.000 0.629 46 A CB -0.785 18.221 19.000 0.010 0.000 0.834 46 A HN 0.614 nan 8.150 nan 0.000 0.447 47 Q N -0.698 119.143 119.800 0.068 0.000 2.045 47 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 47 Q C 2.277 178.384 176.000 0.178 0.000 0.991 47 Q CA 2.045 57.915 55.803 0.111 0.000 0.851 47 Q CB -0.334 28.439 28.738 0.059 0.000 0.911 47 Q HN 0.750 nan 8.270 nan 0.000 0.418 48 K N 0.504 120.971 120.400 0.111 0.000 2.020 48 K HA -0.180 4.140 4.320 0.000 0.000 0.212 48 K C 2.047 178.713 176.600 0.111 0.000 1.050 48 K CA 1.444 57.789 56.287 0.096 0.000 0.929 48 K CB -0.218 32.319 32.500 0.061 0.000 0.714 48 K HN 0.179 nan 8.250 nan 0.000 0.443 49 A N 0.295 123.183 122.820 0.114 0.000 2.019 49 A HA -0.142 4.178 4.320 0.000 0.000 0.219 49 A C 1.945 179.618 177.584 0.149 0.000 1.164 49 A CA 1.263 53.370 52.037 0.118 0.000 0.644 49 A CB -0.717 18.339 19.000 0.093 0.000 0.805 49 A HN 0.576 nan 8.150 nan 0.000 0.449 50 F N 2.499 122.472 119.950 0.039 0.000 2.074 50 F HA -0.202 4.325 4.527 -0.000 0.000 0.293 50 F C 2.029 177.847 175.800 0.030 0.000 1.116 50 F CA 2.000 60.020 58.000 0.033 0.000 1.212 50 F CB -0.371 38.644 39.000 0.025 0.000 0.998 50 F HN 0.420 nan 8.300 nan 0.000 0.471 51 N N 0.587 119.265 118.700 -0.036 0.000 2.453 51 N HA -0.233 4.507 4.740 0.000 0.000 0.183 51 N C 1.448 176.879 175.510 -0.132 0.000 1.041 51 N CA 1.252 54.212 53.050 -0.150 0.000 0.900 51 N CB -1.060 37.457 38.487 0.049 0.000 0.961 51 N HN 0.715 nan 8.380 nan 0.000 0.443 52 E N 0.834 121.002 120.200 -0.053 0.000 2.204 52 E HA -0.227 4.123 4.350 0.000 0.000 0.194 52 E C 1.553 178.103 176.600 -0.083 0.000 0.989 52 E CA 1.322 57.717 56.400 -0.007 0.000 0.824 52 E CB -0.238 29.529 29.700 0.112 0.000 0.756 52 E HN 0.723 nan 8.360 nan 0.000 0.477 53 M N -0.881 118.634 119.600 -0.141 0.000 2.421 53 M HA 0.217 4.697 4.480 0.000 0.000 0.258 53 M C 2.108 178.249 176.300 -0.265 0.000 1.122 53 M CA 0.472 55.656 55.300 -0.194 0.000 1.078 53 M CB 0.283 32.830 32.600 -0.089 0.000 1.380 53 M HN -0.086 nan 8.290 nan 0.000 0.499 54 Q N 2.261 121.831 119.800 -0.382 0.000 2.118 54 Q HA -0.155 4.185 4.340 0.000 0.000 0.211 54 Q C -0.700 175.176 176.000 -0.207 0.000 0.998 54 Q CA 2.832 58.410 55.803 -0.376 0.000 0.872 54 Q CB -1.051 27.433 28.738 -0.423 0.000 0.925 54 Q HN 0.452 nan 8.270 nan 0.000 0.414 55 P HA -0.131 nan 4.420 nan 0.000 0.217 55 P C 1.249 178.467 177.300 -0.137 0.000 1.154 55 P CA 1.268 64.289 63.100 -0.132 0.000 0.841 55 P CB -0.149 31.477 31.700 -0.123 0.000 0.788 56 I N 0.941 121.398 120.570 -0.190 0.000 2.052 56 I HA -0.254 3.916 4.170 0.000 0.000 0.235 56 I C 2.775 178.820 176.117 -0.119 0.000 1.046 56 I CA 2.040 63.219 61.300 -0.200 0.000 1.308 56 I CB -1.614 36.193 38.000 -0.322 0.000 1.031 56 I HN -0.152 nan 8.210 nan 0.000 0.395 57 V N -0.865 118.988 119.914 -0.103 0.000 2.278 57 V HA -0.326 3.794 4.120 0.000 0.000 0.251 57 V C 2.069 178.152 176.094 -0.019 0.000 1.062 57 V CA 2.370 64.651 62.300 -0.031 0.000 1.038 57 V CB -0.984 30.835 31.823 -0.006 0.000 0.646 57 V HN 0.395 nan 8.190 nan 0.000 0.447 58 D N 0.121 120.495 120.400 -0.045 0.000 2.117 58 D HA -0.181 4.459 4.640 0.000 0.000 0.197 58 D C 2.338 178.624 176.300 -0.023 0.000 0.987 58 D CA 2.009 55.990 54.000 -0.032 0.000 0.829 58 D CB -0.210 40.564 40.800 -0.044 0.000 0.961 58 D HN 0.580 nan 8.370 nan 0.000 0.460 59 R N 0.643 121.121 120.500 -0.037 0.000 2.070 59 R HA -0.156 4.184 4.340 0.000 0.000 0.233 59 R C 2.109 178.408 176.300 -0.002 0.000 1.137 59 R CA 1.310 57.395 56.100 -0.025 0.000 0.945 59 R CB 0.011 30.284 30.300 -0.046 0.000 0.845 59 R HN 0.049 nan 8.270 nan 0.000 0.430 60 Q N 0.297 120.094 119.800 -0.005 0.000 2.197 60 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 60 Q C 2.040 178.070 176.000 0.049 0.000 0.984 60 Q CA 1.677 57.492 55.803 0.020 0.000 0.869 60 Q CB -0.536 28.212 28.738 0.016 0.000 0.906 60 Q HN 0.500 nan 8.270 nan 0.000 0.426 61 A N 1.420 124.266 122.820 0.042 0.000 1.883 61 A HA -0.107 4.213 4.320 0.000 0.000 0.217 61 A C 2.404 180.057 177.584 0.114 0.000 1.186 61 A CA 2.213 54.285 52.037 0.059 0.000 0.624 61 A CB -0.859 18.141 19.000 -0.000 0.000 0.822 61 A HN 0.397 nan 8.150 nan 0.000 0.444 62 A N -0.273 122.592 122.820 0.076 0.000 1.841 62 A HA -0.122 4.198 4.320 0.000 0.000 0.216 62 A C 1.455 179.099 177.584 0.100 0.000 1.199 62 A CA 1.512 53.604 52.037 0.091 0.000 0.621 62 A CB -0.380 18.647 19.000 0.045 0.000 0.835 62 A HN 0.284 nan 8.150 nan 0.000 0.445 63 K N 0.954 121.394 120.400 0.066 0.000 3.000 63 K HA 0.259 4.579 4.320 0.000 0.000 0.265 63 K C 1.164 177.797 176.600 0.055 0.000 1.260 63 K CA 0.662 56.981 56.287 0.052 0.000 1.209 63 K CB -1.258 31.275 32.500 0.055 0.000 1.484 63 K HN 0.691 nan 8.250 nan 0.000 0.283 64 G N 1.346 110.175 108.800 0.047 0.000 2.629 64 G HA2 -0.442 3.518 3.960 0.000 0.000 0.313 64 G HA3 -0.442 3.518 3.960 0.000 0.000 0.313 64 G C 0.639 175.583 174.900 0.073 0.000 1.217 64 G CA 0.440 45.548 45.100 0.014 0.000 0.994 64 G HN 0.457 nan 8.290 nan 0.000 0.549 65 L N -1.848 119.407 121.223 0.053 0.000 4.047 65 L HA -0.326 4.014 4.340 0.000 0.000 0.053 65 L C 2.219 179.132 176.870 0.072 0.000 3.917 65 L CA 3.904 58.779 54.840 0.058 0.000 1.105 65 L CB -1.630 40.463 42.059 0.056 0.000 3.274 65 L HN 1.122 nan 8.230 nan 0.000 0.827 66 I N -0.513 120.106 120.570 0.083 0.000 2.185 66 I HA 0.022 4.192 4.170 0.000 0.000 0.235 66 I C 1.516 177.714 176.117 0.134 0.000 1.069 66 I CA 1.917 63.266 61.300 0.082 0.000 1.354 66 I CB -0.534 37.507 38.000 0.068 0.000 1.093 66 I HN 0.712 nan 8.210 nan 0.000 0.411 67 H N 1.482 120.556 119.070 0.006 0.000 3.456 67 H HA -0.260 4.296 4.556 -0.000 0.000 0.280 67 H C 0.208 175.533 175.328 -0.006 0.000 0.808 67 H CA 0.912 56.961 56.048 0.001 0.000 0.966 67 H CB 0.024 29.787 29.762 0.002 0.000 0.996 67 H HN 0.222 nan 8.280 nan 0.000 0.670 68 K N -0.693 119.252 120.400 -0.759 0.000 1.158 68 K HA -0.222 4.098 4.320 0.000 0.000 0.761 68 K C 1.003 177.479 176.600 -0.205 0.000 1.935 68 K CA 1.156 57.196 56.287 -0.412 0.000 1.254 68 K CB -1.350 31.062 32.500 -0.146 0.000 2.305 68 K HN 0.874 nan 8.250 nan 0.000 0.429 69 N N 1.549 120.172 118.700 -0.130 0.000 2.515 69 N HA -0.086 4.654 4.740 0.000 0.000 0.191 69 N C 1.452 176.917 175.510 -0.075 0.000 1.182 69 N CA 0.583 53.583 53.050 -0.083 0.000 0.879 69 N CB 0.165 38.617 38.487 -0.059 0.000 0.984 69 N HN 0.391 nan 8.380 nan 0.000 0.453 70 K N 2.008 122.353 120.400 -0.091 0.000 1.987 70 K HA -0.178 4.142 4.320 0.000 0.000 0.216 70 K C 2.192 178.704 176.600 -0.146 0.000 1.051 70 K CA 1.745 57.952 56.287 -0.134 0.000 0.942 70 K CB -0.184 32.251 32.500 -0.108 0.000 0.722 70 K HN 0.149 nan 8.250 nan 0.000 0.444 71 A N 0.862 123.661 122.820 -0.035 0.000 1.933 71 A HA -0.108 4.212 4.320 0.000 0.000 0.218 71 A C 2.321 179.957 177.584 0.087 0.000 1.175 71 A CA 1.968 54.057 52.037 0.087 0.000 0.628 71 A CB -0.953 18.088 19.000 0.068 0.000 0.814 71 A HN 0.570 nan 8.150 nan 0.000 0.444 72 A N 1.206 124.041 122.820 0.025 0.000 1.849 72 A HA -0.262 4.058 4.320 0.000 0.000 0.217 72 A C 2.244 179.871 177.584 0.071 0.000 1.202 72 A CA 2.359 54.418 52.037 0.036 0.000 0.629 72 A CB -0.762 18.239 19.000 0.001 0.000 0.834 72 A HN 0.730 nan 8.150 nan 0.000 0.447 73 R N -1.231 119.290 120.500 0.034 0.000 2.127 73 R HA -0.202 4.138 4.340 0.000 0.000 0.238 73 R C 1.970 178.344 176.300 0.125 0.000 1.134 73 R CA 1.887 58.016 56.100 0.047 0.000 0.975 73 R CB -1.073 29.222 30.300 -0.007 0.000 0.865 73 R HN 0.758 nan 8.270 nan 0.000 0.447 74 H N 0.821 119.925 119.070 0.057 0.000 2.394 74 H HA -0.136 4.420 4.556 0.000 0.000 0.297 74 H C 1.683 177.102 175.328 0.152 0.000 1.113 74 H CA 2.020 58.115 56.048 0.079 0.000 1.277 74 H CB 0.187 29.983 29.762 0.057 0.000 1.370 74 H HN 0.343 nan 8.280 nan 0.000 0.506 75 K N 0.125 120.716 120.400 0.318 0.000 2.007 75 K HA -0.005 4.315 4.320 0.000 0.000 0.206 75 K C 2.458 179.236 176.600 0.295 0.000 1.047 75 K CA 0.719 57.281 56.287 0.457 0.000 0.937 75 K CB -0.085 32.639 32.500 0.373 0.000 0.718 75 K HN 0.175 nan 8.250 nan 0.000 0.438 76 A N 3.035 125.960 122.820 0.175 0.000 1.870 76 A HA -0.368 3.952 4.320 0.000 0.000 0.219 76 A C 1.950 179.564 177.584 0.049 0.000 1.286 76 A CA 2.808 54.896 52.037 0.086 0.000 0.682 76 A CB -1.366 17.672 19.000 0.063 0.000 0.844 76 A HN 0.557 nan 8.150 nan 0.000 0.460 77 N N 0.448 119.189 118.700 0.068 0.000 2.104 77 N HA -0.135 4.605 4.740 0.000 0.000 0.190 77 N C 1.575 177.106 175.510 0.035 0.000 1.024 77 N CA 1.750 54.830 53.050 0.049 0.000 0.853 77 N CB -0.823 37.704 38.487 0.067 0.000 1.008 77 N HN 0.507 nan 8.380 nan 0.000 0.424 78 L N 0.051 121.320 121.223 0.076 0.000 2.013 78 L HA -0.211 4.129 4.340 0.000 0.000 0.212 78 L C 2.048 178.831 176.870 -0.144 0.000 1.073 78 L CA 1.802 56.672 54.840 0.049 0.000 0.753 78 L CB -0.701 41.491 42.059 0.221 0.000 0.890 78 L HN 0.319 nan 8.230 nan 0.000 0.432 79 T N -0.381 113.989 114.554 -0.307 0.000 2.643 79 T HA -0.204 4.146 4.350 0.000 0.000 0.264 79 T C 1.838 176.409 174.700 -0.216 0.000 1.045 79 T CA 1.367 63.188 62.100 -0.464 0.000 1.155 79 T CB -0.394 68.208 68.868 -0.444 0.000 0.863 79 T HN 0.499 nan 8.240 nan 0.000 0.420 80 A N 1.085 123.833 122.820 -0.119 0.000 2.148 80 A HA -0.214 4.106 4.320 0.000 0.000 0.222 80 A C 2.162 179.714 177.584 -0.054 0.000 1.161 80 A CA 1.639 53.636 52.037 -0.067 0.000 0.662 80 A CB -0.580 18.401 19.000 -0.033 0.000 0.799 80 A HN 0.631 nan 8.150 nan 0.000 0.466 81 Q N -1.271 118.495 119.800 -0.057 0.000 2.373 81 Q HA 0.093 4.433 4.340 0.000 0.000 0.210 81 Q C 1.606 177.579 176.000 -0.045 0.000 0.913 81 Q CA 0.867 56.652 55.803 -0.030 0.000 0.911 81 Q CB -0.067 28.675 28.738 0.006 0.000 1.040 81 Q HN 0.904 nan 8.270 nan 0.000 0.521 82 I N -1.513 119.003 120.570 -0.089 0.000 3.646 82 I HA 0.041 4.211 4.170 0.000 0.000 0.301 82 I C 0.849 176.916 176.117 -0.083 0.000 1.276 82 I CA 0.496 61.742 61.300 -0.090 0.000 1.254 82 I CB -0.047 37.869 38.000 -0.140 0.000 1.020 82 I HN -0.053 nan 8.210 nan 0.000 0.473 83 N N 2.229 120.883 118.700 -0.077 0.000 2.607 83 N HA 0.068 4.808 4.740 0.000 0.000 0.207 83 N C 1.073 176.560 175.510 -0.038 0.000 1.040 83 N CA 0.748 53.763 53.050 -0.060 0.000 0.947 83 N CB -0.253 38.196 38.487 -0.064 0.000 1.293 83 N HN 0.393 nan 8.380 nan 0.000 0.446 84 K N 2.182 122.562 120.400 -0.033 0.000 2.591 84 K HA 0.133 4.453 4.320 0.000 0.000 0.197 84 K C 1.714 178.304 176.600 -0.017 0.000 1.026 84 K CA 0.073 56.347 56.287 -0.021 0.000 1.127 84 K CB -0.155 32.335 32.500 -0.016 0.000 0.871 84 K HN 0.283 nan 8.250 nan 0.000 0.507 85 L N -2.704 118.506 121.223 -0.021 0.000 2.202 85 L HA 0.283 4.623 4.340 0.000 0.000 0.205 85 L C 0.803 177.663 176.870 -0.016 0.000 1.083 85 L CA 0.214 55.043 54.840 -0.017 0.000 0.790 85 L CB 0.099 42.145 42.059 -0.021 0.000 0.942 85 L HN -0.002 nan 8.230 nan 0.000 0.452 86 A N 0.000 122.809 122.820 -0.018 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486