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 3i1m_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 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 I N 2.542 123.112 120.570 0.001 0.000 2.815 3 I HA -0.290 3.880 4.170 0.000 0.000 0.154 3 I C 0.357 176.474 176.117 0.001 0.000 0.904 3 I CA 1.214 62.514 61.300 0.001 0.000 2.718 3 I CB -0.303 37.697 38.000 0.001 0.000 0.629 3 I HN 0.397 nan 8.210 nan 0.000 0.355 4 K N 5.115 125.516 120.400 0.001 0.000 2.244 4 K HA 0.014 4.334 4.320 0.000 0.000 0.376 4 K C 0.637 177.238 176.600 0.001 0.000 1.563 4 K CA 0.617 56.905 56.287 0.001 0.000 1.147 4 K CB 0.692 33.193 32.500 0.001 0.000 1.404 4 K HN 0.621 nan 8.250 nan 0.000 0.479 5 S N 2.686 118.387 115.700 0.001 0.000 2.396 5 S HA -0.370 4.100 4.470 0.000 0.000 0.476 5 S C 0.968 175.569 174.600 0.001 0.000 1.048 5 S CA 2.193 60.394 58.200 0.001 0.000 2.784 5 S CB -0.856 62.345 63.200 0.001 0.000 2.036 5 S HN 1.054 nan 8.310 nan 0.000 0.520 6 A N 2.277 125.098 122.820 0.001 0.000 3.063 6 A HA 0.485 4.805 4.320 0.000 0.000 0.263 6 A C 1.281 178.866 177.584 0.002 0.000 1.736 6 A CA 0.114 52.151 52.037 0.001 0.000 1.408 6 A CB -0.454 18.547 19.000 0.002 0.000 1.108 6 A HN 0.798 nan 8.150 nan 0.000 0.621 7 K N 0.906 121.307 120.400 0.002 0.000 2.352 7 K HA -0.003 4.317 4.320 0.000 0.000 0.194 7 K C 1.460 178.061 176.600 0.002 0.000 1.038 7 K CA 0.713 57.002 56.287 0.002 0.000 1.023 7 K CB -0.091 32.410 32.500 0.002 0.000 0.840 7 K HN 0.566 nan 8.250 nan 0.000 0.519 8 K N 1.498 121.899 120.400 0.001 0.000 2.280 8 K HA -0.108 4.212 4.320 0.000 0.000 0.202 8 K C 2.071 178.672 176.600 0.002 0.000 1.047 8 K CA 0.931 57.218 56.287 0.001 0.000 0.942 8 K CB -0.031 32.469 32.500 -0.000 0.000 0.739 8 K HN -0.093 nan 8.250 nan 0.000 0.457 9 R N 1.009 121.510 120.500 0.002 0.000 2.081 9 R HA 0.004 4.344 4.340 0.000 0.000 0.235 9 R C 2.230 178.533 176.300 0.005 0.000 1.131 9 R CA 1.720 57.822 56.100 0.003 0.000 0.960 9 R CB -0.807 29.495 30.300 0.004 0.000 0.856 9 R HN 0.428 nan 8.270 nan 0.000 0.436 10 A N 0.777 123.600 122.820 0.005 0.000 1.873 10 A HA -0.110 4.210 4.320 0.000 0.000 0.215 10 A C 2.199 179.787 177.584 0.006 0.000 1.186 10 A CA 1.545 53.586 52.037 0.006 0.000 0.616 10 A CB -0.801 18.202 19.000 0.005 0.000 0.823 10 A HN 0.535 nan 8.150 nan 0.000 0.442 11 I N -1.006 119.567 120.570 0.005 0.000 2.493 11 I HA -0.257 3.913 4.170 0.000 0.000 0.254 11 I C 2.272 178.391 176.117 0.005 0.000 1.160 11 I CA 2.235 63.538 61.300 0.005 0.000 1.445 11 I CB -0.310 37.692 38.000 0.003 0.000 1.086 11 I HN 0.571 nan 8.210 nan 0.000 0.433 12 Q N 1.307 121.109 119.800 0.003 0.000 2.119 12 Q HA -0.214 4.126 4.340 0.000 0.000 0.201 12 Q C 2.303 178.307 176.000 0.006 0.000 0.972 12 Q CA 2.346 58.150 55.803 0.002 0.000 0.847 12 Q CB -0.089 28.649 28.738 -0.000 0.000 0.903 12 Q HN 0.710 nan 8.270 nan 0.000 0.433 13 S N -0.669 115.037 115.700 0.010 0.000 2.461 13 S HA -0.042 4.428 4.470 0.000 0.000 0.228 13 S C 1.737 176.349 174.600 0.020 0.000 1.005 13 S CA 0.531 58.740 58.200 0.015 0.000 0.942 13 S CB 0.010 63.219 63.200 0.015 0.000 0.776 13 S HN 0.321 nan 8.310 nan 0.000 0.514 14 E N 1.818 122.028 120.200 0.016 0.000 2.152 14 E HA -0.064 4.286 4.350 0.000 0.000 0.192 14 E C 1.977 178.592 176.600 0.025 0.000 0.983 14 E CA 0.494 56.906 56.400 0.019 0.000 0.818 14 E CB -0.241 29.467 29.700 0.014 0.000 0.758 14 E HN 0.473 nan 8.360 nan 0.000 0.467 15 K N 0.928 121.340 120.400 0.021 0.000 2.020 15 K HA -0.166 4.154 4.320 0.000 0.000 0.212 15 K C 1.934 178.562 176.600 0.048 0.000 1.050 15 K CA 1.496 57.797 56.287 0.023 0.000 0.929 15 K CB -0.315 32.189 32.500 0.006 0.000 0.714 15 K HN 0.060 nan 8.250 nan 0.000 0.443 16 A N 2.001 124.849 122.820 0.048 0.000 1.908 16 A HA -0.176 4.144 4.320 0.000 0.000 0.218 16 A C 2.264 179.906 177.584 0.097 0.000 1.181 16 A CA 1.389 53.480 52.037 0.089 0.000 0.627 16 A CB -0.567 18.472 19.000 0.064 0.000 0.818 16 A HN 0.306 nan 8.150 nan 0.000 0.445 17 R N 0.225 120.758 120.500 0.056 0.000 2.133 17 R HA -0.211 4.129 4.340 0.000 0.000 0.245 17 R C 2.027 178.351 176.300 0.039 0.000 1.137 17 R CA 2.333 58.456 56.100 0.038 0.000 0.947 17 R CB -0.457 29.858 30.300 0.026 0.000 0.865 17 R HN 0.679 nan 8.270 nan 0.000 0.437 18 K N -1.301 119.130 120.400 0.050 0.000 2.103 18 K HA -0.134 4.186 4.320 0.000 0.000 0.204 18 K C 2.135 178.775 176.600 0.068 0.000 1.052 18 K CA 0.961 57.275 56.287 0.046 0.000 0.945 18 K CB -0.448 32.079 32.500 0.044 0.000 0.722 18 K HN 0.448 nan 8.250 nan 0.000 0.443 19 H N 2.109 121.179 119.070 0.001 0.000 2.340 19 H HA -0.166 4.390 4.556 0.000 0.000 0.294 19 H C 1.509 176.837 175.328 0.001 0.000 1.056 19 H CA 2.339 58.387 56.048 0.000 0.000 1.185 19 H CB -0.237 29.523 29.762 -0.003 0.000 1.379 19 H HN 0.221 nan 8.280 nan 0.000 0.540 20 N N 0.483 119.054 118.700 -0.215 0.000 2.100 20 N HA -0.313 4.427 4.740 0.000 0.000 0.199 20 N C 2.191 177.611 175.510 -0.151 0.000 1.017 20 N CA 1.717 54.631 53.050 -0.227 0.000 0.890 20 N CB -0.458 37.993 38.487 -0.060 0.000 1.080 20 N HN 0.491 nan 8.380 nan 0.000 0.525 21 A N 0.916 123.696 122.820 -0.068 0.000 1.909 21 A HA -0.334 3.986 4.320 0.000 0.000 0.221 21 A C 2.400 179.953 177.584 -0.051 0.000 1.223 21 A CA 3.017 55.028 52.037 -0.043 0.000 0.658 21 A CB -1.425 17.564 19.000 -0.018 0.000 0.831 21 A HN 0.561 nan 8.150 nan 0.000 0.462 22 S N 0.015 115.682 115.700 -0.055 0.000 2.348 22 S HA -0.242 4.228 4.470 0.000 0.000 0.221 22 S C 2.060 176.630 174.600 -0.051 0.000 1.033 22 S CA 1.390 59.566 58.200 -0.040 0.000 1.010 22 S CB -0.539 62.650 63.200 -0.019 0.000 0.891 22 S HN 0.641 nan 8.310 nan 0.000 0.442 23 R N 1.714 122.150 120.500 -0.108 0.000 2.070 23 R HA 0.060 4.400 4.340 0.000 0.000 0.232 23 R C 2.571 178.838 176.300 -0.054 0.000 1.138 23 R CA 1.535 57.580 56.100 -0.093 0.000 0.936 23 R CB -1.237 28.949 30.300 -0.190 0.000 0.839 23 R HN 0.500 nan 8.270 nan 0.000 0.429 24 R N 1.010 121.465 120.500 -0.075 0.000 2.140 24 R HA -0.190 4.150 4.340 0.000 0.000 0.250 24 R C 2.545 178.835 176.300 -0.016 0.000 1.150 24 R CA 2.132 58.208 56.100 -0.039 0.000 0.966 24 R CB -0.324 29.952 30.300 -0.039 0.000 0.869 24 R HN 0.314 nan 8.270 nan 0.000 0.445 25 S N 0.190 115.878 115.700 -0.020 0.000 2.361 25 S HA -0.239 4.231 4.470 0.000 0.000 0.214 25 S C 1.975 176.571 174.600 -0.007 0.000 1.034 25 S CA 1.950 60.139 58.200 -0.017 0.000 1.025 25 S CB -0.313 62.873 63.200 -0.023 0.000 0.996 25 S HN 0.441 nan 8.310 nan 0.000 0.422 26 M N 1.596 121.200 119.600 0.007 0.000 2.108 26 M HA -0.144 4.336 4.480 0.000 0.000 0.257 26 M C 2.162 178.554 176.300 0.154 0.000 1.071 26 M CA 2.728 58.051 55.300 0.037 0.000 1.093 26 M CB -1.354 31.312 32.600 0.111 0.000 1.345 26 M HN 0.526 nan 8.290 nan 0.000 0.403 27 M N 2.110 121.785 119.600 0.126 0.000 2.204 27 M HA -0.319 4.161 4.480 0.000 0.000 0.255 27 M C 2.081 178.420 176.300 0.065 0.000 1.073 27 M CA 2.896 58.253 55.300 0.094 0.000 1.084 27 M CB -0.508 32.107 32.600 0.025 0.000 1.289 27 M HN 0.539 nan 8.290 nan 0.000 0.419 28 R N -0.802 119.708 120.500 0.017 0.000 2.275 28 R HA 0.092 4.432 4.340 0.000 0.000 0.199 28 R C 2.087 178.375 176.300 -0.020 0.000 0.989 28 R CA 1.326 57.413 56.100 -0.021 0.000 1.016 28 R CB -1.268 29.018 30.300 -0.024 0.000 0.918 28 R HN 0.708 nan 8.270 nan 0.000 0.473 29 T N -1.178 113.357 114.554 -0.032 0.000 2.851 29 T HA -0.014 4.336 4.350 0.000 0.000 0.262 29 T C 1.633 176.271 174.700 -0.104 0.000 1.043 29 T CA 0.479 62.523 62.100 -0.094 0.000 1.140 29 T CB -0.367 68.393 68.868 -0.180 0.000 0.872 29 T HN 0.220 nan 8.240 nan 0.000 0.446 30 F N 1.301 121.235 119.950 -0.027 0.000 2.307 30 F HA 0.174 4.701 4.527 0.000 0.000 0.301 30 F C 2.139 177.918 175.800 -0.035 0.000 1.076 30 F CA 0.765 58.746 58.000 -0.031 0.000 1.383 30 F CB -0.322 38.648 39.000 -0.049 0.000 1.055 30 F HN 0.200 nan 8.300 nan 0.000 0.526 31 I N -0.562 120.067 120.570 0.098 0.000 2.406 31 I HA -0.200 3.970 4.170 0.000 0.000 0.249 31 I C 2.135 178.308 176.117 0.093 0.000 1.122 31 I CA 0.701 62.015 61.300 0.024 0.000 1.431 31 I CB -0.431 37.502 38.000 -0.113 0.000 1.087 31 I HN -0.035 nan 8.210 nan 0.000 0.424 32 K N 1.176 121.637 120.400 0.102 0.000 2.103 32 K HA -0.171 4.149 4.320 0.000 0.000 0.207 32 K C 1.934 178.683 176.600 0.249 0.000 1.048 32 K CA 1.175 57.623 56.287 0.268 0.000 0.930 32 K CB -0.524 32.084 32.500 0.180 0.000 0.716 32 K HN 0.152 nan 8.250 nan 0.000 0.444 33 K N 0.908 121.369 120.400 0.102 0.000 2.113 33 K HA -0.085 4.235 4.320 0.000 0.000 0.208 33 K C 2.244 178.872 176.600 0.046 0.000 1.047 33 K CA 0.766 57.083 56.287 0.049 0.000 0.928 33 K CB -0.820 31.717 32.500 0.062 0.000 0.716 33 K HN -0.001 nan 8.250 nan 0.000 0.446 34 V N 0.522 120.496 119.914 0.101 0.000 2.255 34 V HA -0.236 3.884 4.120 0.000 0.000 0.243 34 V C 2.194 178.338 176.094 0.083 0.000 1.038 34 V CA 1.777 64.139 62.300 0.104 0.000 1.008 34 V CB -0.881 31.034 31.823 0.153 0.000 0.645 34 V HN 0.296 nan 8.190 nan 0.000 0.449 35 Y N 2.319 122.642 120.300 0.038 0.000 2.173 35 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 35 Y C 2.196 178.109 175.900 0.021 0.000 1.192 35 Y CA 1.834 59.952 58.100 0.029 0.000 1.176 35 Y CB -0.778 37.694 38.460 0.021 0.000 0.969 35 Y HN 0.116 nan 8.280 nan 0.000 0.519 36 A N 0.735 123.145 122.820 -0.684 0.000 2.066 36 A HA 0.123 4.443 4.320 0.000 0.000 0.218 36 A C 2.388 179.783 177.584 -0.315 0.000 1.157 36 A CA 1.317 52.926 52.037 -0.713 0.000 0.670 36 A CB -1.225 17.515 19.000 -0.433 0.000 0.804 36 A HN 0.730 nan 8.150 nan 0.000 0.453 37 A N 0.139 122.858 122.820 -0.167 0.000 1.970 37 A HA 0.096 4.416 4.320 0.000 0.000 0.216 37 A C 1.957 179.501 177.584 -0.067 0.000 1.170 37 A CA 1.236 53.224 52.037 -0.082 0.000 0.645 37 A CB -0.328 18.658 19.000 -0.022 0.000 0.816 37 A HN 0.439 nan 8.150 nan 0.000 0.447 38 I N -0.215 120.319 120.570 -0.060 0.000 2.162 38 I HA -0.140 4.030 4.170 0.000 0.000 0.238 38 I C 2.198 178.292 176.117 -0.039 0.000 1.076 38 I CA 1.546 62.831 61.300 -0.025 0.000 1.353 38 I CB -1.712 36.299 38.000 0.019 0.000 1.063 38 I HN 0.480 nan 8.210 nan 0.000 0.408 39 E N 1.290 121.449 120.200 -0.069 0.000 2.455 39 E HA -0.139 4.211 4.350 0.000 0.000 0.202 39 E C 1.887 178.446 176.600 -0.070 0.000 1.045 39 E CA 0.860 57.226 56.400 -0.057 0.000 0.872 39 E CB 0.232 29.887 29.700 -0.075 0.000 0.792 39 E HN 0.525 nan 8.360 nan 0.000 0.542 40 A N -0.214 122.556 122.820 -0.083 0.000 1.922 40 A HA 0.392 4.712 4.320 0.000 0.000 0.216 40 A C 1.926 179.487 177.584 -0.039 0.000 1.370 40 A CA 1.092 53.090 52.037 -0.065 0.000 0.627 40 A CB -0.061 18.893 19.000 -0.076 0.000 1.060 40 A HN 0.400 nan 8.150 nan 0.000 0.487 41 G N -1.542 107.238 108.800 -0.034 0.000 3.468 41 G HA2 -0.007 3.953 3.960 0.000 0.000 0.219 41 G HA3 -0.007 3.953 3.960 0.000 0.000 0.219 41 G C -0.883 174.006 174.900 -0.018 0.000 0.968 41 G CA 0.224 45.312 45.100 -0.022 0.000 0.851 41 G HN 0.348 nan 8.290 nan 0.000 0.524 42 D N 2.193 122.581 120.400 -0.020 0.000 2.453 42 D HA 0.357 4.997 4.640 0.000 0.000 0.223 42 D C 1.777 178.072 176.300 -0.010 0.000 1.183 42 D CA -0.066 53.926 54.000 -0.014 0.000 0.933 42 D CB 1.104 41.896 40.800 -0.013 0.000 1.038 42 D HN 0.572 nan 8.370 nan 0.000 0.513 43 K N 1.341 121.735 120.400 -0.010 0.000 2.113 43 K HA -0.261 4.059 4.320 0.000 0.000 0.208 43 K C 1.716 178.314 176.600 -0.003 0.000 1.047 43 K CA 1.283 57.564 56.287 -0.010 0.000 0.928 43 K CB -0.199 32.292 32.500 -0.016 0.000 0.716 43 K HN 0.273 nan 8.250 nan 0.000 0.446 44 A N 1.657 124.476 122.820 -0.002 0.000 1.933 44 A HA 0.024 4.344 4.320 0.000 0.000 0.218 44 A C 2.398 179.988 177.584 0.011 0.000 1.175 44 A CA 1.650 53.690 52.037 0.004 0.000 0.628 44 A CB -0.584 18.418 19.000 0.002 0.000 0.814 44 A HN 0.517 nan 8.150 nan 0.000 0.444 45 A N -1.009 121.816 122.820 0.008 0.000 2.178 45 A HA 0.500 4.820 4.320 0.000 0.000 0.211 45 A C 2.168 179.766 177.584 0.024 0.000 1.157 45 A CA 1.270 53.315 52.037 0.013 0.000 0.780 45 A CB -0.483 18.517 19.000 0.002 0.000 0.828 45 A HN 0.758 nan 8.150 nan 0.000 0.476 46 A N -0.979 121.855 122.820 0.023 0.000 1.844 46 A HA -0.046 4.274 4.320 0.000 0.000 0.212 46 A C 2.018 179.649 177.584 0.079 0.000 1.221 46 A CA 1.122 53.183 52.037 0.040 0.000 0.607 46 A CB -0.545 18.466 19.000 0.019 0.000 0.878 46 A HN 0.332 nan 8.150 nan 0.000 0.451 47 Q N -0.136 119.697 119.800 0.055 0.000 2.248 47 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 47 Q C 1.965 178.044 176.000 0.131 0.000 0.984 47 Q CA 1.335 57.189 55.803 0.085 0.000 0.875 47 Q CB -0.301 28.453 28.738 0.026 0.000 0.910 47 Q HN 0.483 nan 8.270 nan 0.000 0.433 48 K N 0.365 120.817 120.400 0.086 0.000 2.020 48 K HA -0.150 4.170 4.320 0.000 0.000 0.212 48 K C 1.857 178.514 176.600 0.094 0.000 1.050 48 K CA 1.521 57.853 56.287 0.076 0.000 0.929 48 K CB -0.222 32.309 32.500 0.052 0.000 0.714 48 K HN 0.181 nan 8.250 nan 0.000 0.443 49 A N 0.258 123.143 122.820 0.109 0.000 1.872 49 A HA -0.138 4.182 4.320 0.000 0.000 0.214 49 A C 2.135 179.795 177.584 0.127 0.000 1.187 49 A CA 1.259 53.366 52.037 0.116 0.000 0.614 49 A CB -0.877 18.191 19.000 0.113 0.000 0.826 49 A HN 0.410 nan 8.150 nan 0.000 0.442 50 F N 1.425 121.391 119.950 0.027 0.000 2.236 50 F HA -0.208 4.319 4.527 0.000 0.000 0.302 50 F C 1.707 177.512 175.800 0.009 0.000 1.073 50 F CA 1.965 59.978 58.000 0.022 0.000 1.336 50 F CB -0.047 38.966 39.000 0.022 0.000 1.040 50 F HN 0.220 nan 8.300 nan 0.000 0.507 51 N N 0.034 118.807 118.700 0.122 0.000 2.412 51 N HA -0.080 4.660 4.740 0.000 0.000 0.184 51 N C 1.598 177.067 175.510 -0.068 0.000 1.101 51 N CA 0.598 53.667 53.050 0.032 0.000 0.881 51 N CB -0.067 38.491 38.487 0.117 0.000 0.969 51 N HN 0.572 nan 8.380 nan 0.000 0.459 52 E N 0.613 120.768 120.200 -0.076 0.000 2.307 52 E HA -0.010 4.340 4.350 0.000 0.000 0.195 52 E C 1.777 178.239 176.600 -0.231 0.000 0.975 52 E CA 0.193 56.513 56.400 -0.133 0.000 0.878 52 E CB 0.252 29.906 29.700 -0.076 0.000 0.845 52 E HN 0.285 nan 8.360 nan 0.000 0.488 53 M N -0.675 118.803 119.600 -0.204 0.000 2.447 53 M HA 0.073 4.553 4.480 0.000 0.000 0.264 53 M C 2.051 178.180 176.300 -0.286 0.000 1.095 53 M CA 0.961 56.128 55.300 -0.222 0.000 1.125 53 M CB 0.061 32.578 32.600 -0.137 0.000 1.389 53 M HN -0.122 nan 8.290 nan 0.000 0.459 54 Q N 1.643 121.218 119.800 -0.375 0.000 2.077 54 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 54 Q C -0.613 175.263 176.000 -0.207 0.000 0.989 54 Q CA 2.330 57.914 55.803 -0.366 0.000 0.853 54 Q CB -0.945 27.570 28.738 -0.372 0.000 0.907 54 Q HN 0.439 nan 8.270 nan 0.000 0.418 55 P HA -0.136 nan 4.420 nan 0.000 0.215 55 P C 1.382 178.600 177.300 -0.137 0.000 1.157 55 P CA 0.917 63.935 63.100 -0.136 0.000 0.856 55 P CB -0.177 31.441 31.700 -0.136 0.000 0.786 56 I N -0.325 120.133 120.570 -0.186 0.000 2.248 56 I HA -0.216 3.954 4.170 0.000 0.000 0.248 56 I C 2.296 178.351 176.117 -0.103 0.000 1.107 56 I CA 1.429 62.626 61.300 -0.172 0.000 1.373 56 I CB -0.474 37.372 38.000 -0.258 0.000 1.055 56 I HN -0.240 nan 8.210 nan 0.000 0.418 57 V N -0.117 119.738 119.914 -0.099 0.000 2.278 57 V HA -0.203 3.917 4.120 0.000 0.000 0.238 57 V C 2.155 178.231 176.094 -0.029 0.000 1.039 57 V CA 1.857 64.128 62.300 -0.047 0.000 1.017 57 V CB -0.737 31.064 31.823 -0.037 0.000 0.657 57 V HN 0.310 nan 8.190 nan 0.000 0.462 58 D N -0.110 120.266 120.400 -0.040 0.000 2.191 58 D HA -0.237 4.403 4.640 0.000 0.000 0.195 58 D C 2.231 178.517 176.300 -0.024 0.000 1.003 58 D CA 1.766 55.752 54.000 -0.023 0.000 0.867 58 D CB -0.186 40.595 40.800 -0.031 0.000 0.926 58 D HN 0.398 nan 8.370 nan 0.000 0.450 59 R N 0.485 120.961 120.500 -0.041 0.000 2.064 59 R HA -0.138 4.202 4.340 0.000 0.000 0.228 59 R C 2.001 178.282 176.300 -0.033 0.000 1.144 59 R CA 1.174 57.251 56.100 -0.038 0.000 0.932 59 R CB -0.188 30.080 30.300 -0.053 0.000 0.833 59 R HN 0.000 nan 8.270 nan 0.000 0.429 60 Q N 0.355 120.133 119.800 -0.036 0.000 2.248 60 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 60 Q C 1.989 177.965 176.000 -0.040 0.000 0.984 60 Q CA 1.798 57.580 55.803 -0.035 0.000 0.875 60 Q CB -0.415 28.303 28.738 -0.032 0.000 0.910 60 Q HN 0.549 nan 8.270 nan 0.000 0.433 61 A N 0.657 123.464 122.820 -0.023 0.000 1.898 61 A HA -0.033 4.287 4.320 0.000 0.000 0.216 61 A C 2.310 179.873 177.584 -0.035 0.000 1.181 61 A CA 1.724 53.753 52.037 -0.013 0.000 0.620 61 A CB -0.585 18.430 19.000 0.024 0.000 0.819 61 A HN 0.364 nan 8.150 nan 0.000 0.442 62 A N -0.613 122.192 122.820 -0.024 0.000 1.969 62 A HA -0.101 4.219 4.320 0.000 0.000 0.218 62 A C 2.048 179.602 177.584 -0.050 0.000 1.169 62 A CA 1.646 53.669 52.037 -0.023 0.000 0.635 62 A CB -0.255 18.737 19.000 -0.013 0.000 0.810 62 A HN 0.313 nan 8.150 nan 0.000 0.445 63 K N -1.538 118.828 120.400 -0.057 0.000 2.228 63 K HA 0.067 4.387 4.320 0.000 0.000 0.202 63 K C 1.109 177.635 176.600 -0.123 0.000 1.051 63 K CA 0.896 57.150 56.287 -0.055 0.000 0.960 63 K CB -0.299 32.193 32.500 -0.014 0.000 0.743 63 K HN 0.871 nan 8.250 nan 0.000 0.458 64 G N 1.731 110.402 108.800 -0.215 0.000 2.167 64 G HA2 -0.182 3.778 3.960 0.000 0.000 0.194 64 G HA3 -0.182 3.778 3.960 0.000 0.000 0.194 64 G C 0.393 175.097 174.900 -0.327 0.000 1.027 64 G CA 0.391 45.197 45.100 -0.490 0.000 0.717 64 G HN 0.304 nan 8.290 nan 0.000 0.501 65 L N -3.177 117.956 121.223 -0.150 0.000 2.781 65 L HA 0.752 5.092 4.340 0.000 0.000 0.245 65 L C 1.521 178.387 176.870 -0.007 0.000 1.118 65 L CA 0.193 54.996 54.840 -0.061 0.000 0.918 65 L CB 0.308 42.337 42.059 -0.050 0.000 1.246 65 L HN 0.103 nan 8.230 nan 0.000 0.526 66 I N -0.520 120.050 120.570 0.000 0.000 4.009 66 I HA 0.325 4.495 4.170 0.000 0.000 0.331 66 I C 0.126 176.301 176.117 0.098 0.000 1.462 66 I CA -0.497 60.836 61.300 0.054 0.000 1.117 66 I CB -0.274 37.761 38.000 0.059 0.000 1.091 66 I HN 0.169 nan 8.210 nan 0.000 0.410 67 H N 2.431 121.510 119.070 0.013 0.000 2.953 67 H HA -0.246 4.310 4.556 0.000 0.000 0.253 67 H C 1.196 176.527 175.328 0.004 0.000 0.770 67 H CA 1.451 57.504 56.048 0.009 0.000 1.448 67 H CB 0.252 30.018 29.762 0.006 0.000 1.218 67 H HN 0.403 nan 8.280 nan 0.000 0.526 68 K N 0.852 121.403 120.400 0.252 0.000 3.004 68 K HA -0.303 4.017 4.320 0.000 0.000 0.165 68 K C 1.122 177.759 176.600 0.062 0.000 0.948 68 K CA 1.882 58.241 56.287 0.120 0.000 0.428 68 K CB -1.080 31.444 32.500 0.040 0.000 0.735 68 K HN 0.776 nan 8.250 nan 0.000 0.723 69 N N 1.521 120.238 118.700 0.029 0.000 2.238 69 N HA 0.045 4.785 4.740 0.000 0.000 0.222 69 N C 0.882 176.381 175.510 -0.018 0.000 1.133 69 N CA 0.444 53.499 53.050 0.008 0.000 0.854 69 N CB 0.784 39.269 38.487 -0.002 0.000 1.041 69 N HN 0.375 nan 8.380 nan 0.000 0.510 70 K N 1.022 121.412 120.400 -0.016 0.000 2.116 70 K HA 0.091 4.412 4.320 0.000 0.000 0.203 70 K C 1.845 178.395 176.600 -0.082 0.000 1.052 70 K CA 0.898 57.135 56.287 -0.084 0.000 0.952 70 K CB -0.019 32.459 32.500 -0.038 0.000 0.729 70 K HN 0.092 nan 8.250 nan 0.000 0.446 71 A N 1.665 124.510 122.820 0.042 0.000 1.849 71 A HA -0.206 4.115 4.320 0.000 0.000 0.217 71 A C 2.377 180.006 177.584 0.075 0.000 1.202 71 A CA 2.304 54.402 52.037 0.102 0.000 0.629 71 A CB -1.401 17.638 19.000 0.066 0.000 0.834 71 A HN 0.506 nan 8.150 nan 0.000 0.447 72 A N -0.314 122.529 122.820 0.039 0.000 1.870 72 A HA -0.343 3.977 4.320 0.000 0.000 0.219 72 A C 2.171 179.779 177.584 0.039 0.000 1.286 72 A CA 2.513 54.573 52.037 0.039 0.000 0.682 72 A CB -0.978 18.034 19.000 0.020 0.000 0.844 72 A HN 0.594 nan 8.150 nan 0.000 0.460 73 R N -1.504 118.983 120.500 -0.022 0.000 2.159 73 R HA -0.280 4.060 4.340 0.000 0.000 0.249 73 R C 2.064 178.378 176.300 0.023 0.000 1.136 73 R CA 2.259 58.332 56.100 -0.044 0.000 0.951 73 R CB -0.970 29.244 30.300 -0.144 0.000 0.876 73 R HN 0.856 nan 8.270 nan 0.000 0.440 74 H N 0.278 119.381 119.070 0.056 0.000 2.446 74 H HA -0.196 4.360 4.556 0.000 0.000 0.296 74 H C 2.409 177.815 175.328 0.129 0.000 1.047 74 H CA 2.115 58.207 56.048 0.073 0.000 1.156 74 H CB -0.158 29.630 29.762 0.043 0.000 1.405 74 H HN 0.270 nan 8.280 nan 0.000 0.588 75 K N 0.968 121.535 120.400 0.278 0.000 2.144 75 K HA -0.232 4.088 4.320 0.000 0.000 0.209 75 K C 2.323 179.156 176.600 0.387 0.000 1.047 75 K CA 1.580 58.080 56.287 0.355 0.000 0.927 75 K CB -0.352 32.261 32.500 0.189 0.000 0.716 75 K HN 0.300 nan 8.250 nan 0.000 0.454 76 A N 2.767 125.717 122.820 0.217 0.000 1.832 76 A HA -0.245 4.075 4.320 0.000 0.000 0.214 76 A C 2.031 179.682 177.584 0.111 0.000 1.200 76 A CA 1.796 53.914 52.037 0.136 0.000 0.610 76 A CB -1.121 17.930 19.000 0.084 0.000 0.842 76 A HN 0.767 nan 8.150 nan 0.000 0.444 77 N N -0.518 118.248 118.700 0.110 0.000 2.459 77 N HA 0.005 4.745 4.740 0.000 0.000 0.181 77 N C 1.707 177.283 175.510 0.108 0.000 1.046 77 N CA 0.694 53.797 53.050 0.087 0.000 0.904 77 N CB -0.249 38.281 38.487 0.071 0.000 0.964 77 N HN 0.453 nan 8.380 nan 0.000 0.444 78 L N 0.776 122.104 121.223 0.175 0.000 2.056 78 L HA -0.119 4.221 4.340 0.000 0.000 0.207 78 L C 2.278 179.193 176.870 0.074 0.000 1.078 78 L CA 1.305 56.261 54.840 0.193 0.000 0.749 78 L CB -0.590 41.682 42.059 0.356 0.000 0.901 78 L HN 0.298 nan 8.230 nan 0.000 0.433 79 T N -0.179 114.373 114.554 -0.004 0.000 2.595 79 T HA -0.264 4.086 4.350 0.000 0.000 0.264 79 T C 1.923 176.561 174.700 -0.105 0.000 1.058 79 T CA 1.500 63.472 62.100 -0.214 0.000 1.166 79 T CB -0.452 68.286 68.868 -0.217 0.000 0.863 79 T HN 0.501 nan 8.240 nan 0.000 0.415 80 A N 1.903 124.699 122.820 -0.039 0.000 1.900 80 A HA -0.371 3.949 4.320 0.000 0.000 0.225 80 A C 2.243 179.814 177.584 -0.022 0.000 1.414 80 A CA 2.670 54.694 52.037 -0.022 0.000 0.702 80 A CB -1.101 17.902 19.000 0.005 0.000 0.845 80 A HN 0.689 nan 8.150 nan 0.000 0.478 81 Q N -0.760 119.038 119.800 -0.004 0.000 2.020 81 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 81 Q C 2.114 178.104 176.000 -0.016 0.000 0.982 81 Q CA 1.736 57.541 55.803 0.003 0.000 0.838 81 Q CB -0.675 28.081 28.738 0.030 0.000 0.899 81 Q HN 0.992 nan 8.270 nan 0.000 0.423 82 I N 0.667 121.217 120.570 -0.034 0.000 2.761 82 I HA -0.227 3.943 4.170 0.000 0.000 0.266 82 I C 0.776 176.859 176.117 -0.057 0.000 1.239 82 I CA 1.728 62.999 61.300 -0.049 0.000 1.451 82 I CB -0.483 37.462 38.000 -0.091 0.000 1.096 82 I HN 0.214 nan 8.210 nan 0.000 0.465 83 N N -0.988 117.677 118.700 -0.059 0.000 2.167 83 N HA 0.041 4.781 4.740 0.000 0.000 0.234 83 N C 1.080 176.570 175.510 -0.034 0.000 1.312 83 N CA -0.216 52.803 53.050 -0.050 0.000 0.861 83 N CB -0.388 38.059 38.487 -0.068 0.000 1.217 83 N HN 0.162 nan 8.380 nan 0.000 0.504 84 K N 0.381 120.765 120.400 -0.025 0.000 2.288 84 K HA 0.164 4.484 4.320 0.000 0.000 0.201 84 K C 0.078 176.671 176.600 -0.012 0.000 1.048 84 K CA 0.620 56.898 56.287 -0.015 0.000 0.956 84 K CB 0.182 32.678 32.500 -0.008 0.000 0.746 84 K HN 0.310 nan 8.250 nan 0.000 0.461 85 L N -1.373 119.843 121.223 -0.013 0.000 3.695 85 L HA 0.340 4.680 4.340 0.000 0.000 0.349 85 L C -0.645 176.217 176.870 -0.013 0.000 1.304 85 L CA -0.065 54.769 54.840 -0.010 0.000 1.078 85 L CB 0.952 43.008 42.059 -0.006 0.000 1.440 85 L HN -0.023 nan 8.230 nan 0.000 0.620 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 52.025 52.037 -0.020 0.000 0.836 86 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486