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 2aw7_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 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 0.135 120.705 120.570 -0.001 0.000 2.729 3 I HA -0.294 3.876 4.170 0.000 0.000 0.127 3 I C 0.229 176.345 176.117 -0.002 0.000 0.882 3 I CA 1.130 62.429 61.300 -0.001 0.000 2.786 3 I CB -1.399 36.600 38.000 -0.001 0.000 0.552 3 I HN 0.542 nan 8.210 nan 0.000 0.356 4 K N 2.135 122.534 120.400 -0.002 0.000 2.104 4 K HA 0.007 4.327 4.320 0.000 0.000 0.392 4 K C 0.581 177.180 176.600 -0.002 0.000 1.692 4 K CA 0.195 56.480 56.287 -0.002 0.000 1.183 4 K CB 0.436 32.935 32.500 -0.002 0.000 1.399 4 K HN 0.077 nan 8.250 nan 0.000 0.464 5 S N 2.283 117.981 115.700 -0.002 0.000 2.407 5 S HA -0.218 4.252 4.470 0.000 0.000 0.235 5 S C 1.762 176.360 174.600 -0.003 0.000 1.036 5 S CA 2.135 60.333 58.200 -0.003 0.000 1.013 5 S CB -0.112 63.086 63.200 -0.003 0.000 0.820 5 S HN 0.685 nan 8.310 nan 0.000 0.476 6 A N 2.031 124.849 122.820 -0.003 0.000 2.194 6 A HA -0.170 4.150 4.320 0.000 0.000 0.220 6 A C 1.863 179.445 177.584 -0.004 0.000 1.162 6 A CA 1.767 53.802 52.037 -0.004 0.000 0.674 6 A CB -0.840 18.158 19.000 -0.004 0.000 0.789 6 A HN 0.886 nan 8.150 nan 0.000 0.470 7 K N 0.469 120.867 120.400 -0.003 0.000 2.520 7 K HA -0.182 4.138 4.320 0.000 0.000 0.197 7 K C 1.584 178.182 176.600 -0.003 0.000 1.043 7 K CA 1.520 57.806 56.287 -0.003 0.000 0.944 7 K CB -0.397 32.102 32.500 -0.002 0.000 0.770 7 K HN 0.481 nan 8.250 nan 0.000 0.480 8 K N 1.631 122.028 120.400 -0.004 0.000 2.173 8 K HA -0.215 4.105 4.320 0.000 0.000 0.207 8 K C 2.000 178.597 176.600 -0.005 0.000 1.046 8 K CA 1.341 57.626 56.287 -0.004 0.000 0.929 8 K CB -0.060 32.437 32.500 -0.005 0.000 0.720 8 K HN 0.049 nan 8.250 nan 0.000 0.453 9 R N 0.500 120.997 120.500 -0.005 0.000 2.153 9 R HA -0.178 4.162 4.340 0.000 0.000 0.252 9 R C 2.079 178.377 176.300 -0.004 0.000 1.158 9 R CA 1.668 57.764 56.100 -0.006 0.000 0.975 9 R CB -0.856 29.441 30.300 -0.006 0.000 0.871 9 R HN 0.446 nan 8.270 nan 0.000 0.450 10 A N 0.601 123.419 122.820 -0.003 0.000 1.884 10 A HA -0.258 4.062 4.320 0.000 0.000 0.219 10 A C 2.124 179.708 177.584 -0.001 0.000 1.197 10 A CA 2.246 54.282 52.037 -0.001 0.000 0.637 10 A CB -0.840 18.159 19.000 -0.001 0.000 0.827 10 A HN 0.537 nan 8.150 nan 0.000 0.450 11 I N -2.887 117.682 120.570 -0.001 0.000 2.584 11 I HA -0.065 4.105 4.170 0.000 0.000 0.255 11 I C 2.259 178.375 176.117 -0.002 0.000 1.145 11 I CA 1.861 63.160 61.300 -0.000 0.000 1.462 11 I CB -0.429 37.571 38.000 -0.000 0.000 1.102 11 I HN 0.450 nan 8.210 nan 0.000 0.433 12 Q N 1.041 120.838 119.800 -0.005 0.000 2.020 12 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 12 Q C 2.456 178.450 176.000 -0.010 0.000 0.982 12 Q CA 2.441 58.238 55.803 -0.010 0.000 0.838 12 Q CB -0.174 28.556 28.738 -0.012 0.000 0.899 12 Q HN 0.658 nan 8.270 nan 0.000 0.423 13 S N -0.063 115.633 115.700 -0.007 0.000 2.359 13 S HA -0.210 4.260 4.470 0.000 0.000 0.224 13 S C 1.828 176.430 174.600 0.003 0.000 1.035 13 S CA 1.346 59.543 58.200 -0.004 0.000 1.018 13 S CB -0.339 62.859 63.200 -0.002 0.000 0.876 13 S HN 0.370 nan 8.310 nan 0.000 0.448 14 E N 1.305 121.508 120.200 0.005 0.000 2.048 14 E HA -0.166 4.184 4.350 0.000 0.000 0.202 14 E C 2.195 178.806 176.600 0.019 0.000 1.021 14 E CA 1.175 57.582 56.400 0.012 0.000 0.825 14 E CB -0.377 29.329 29.700 0.009 0.000 0.756 14 E HN 0.372 nan 8.360 nan 0.000 0.454 15 K N 0.075 120.484 120.400 0.014 0.000 2.127 15 K HA -0.160 4.160 4.320 0.000 0.000 0.208 15 K C 1.951 178.575 176.600 0.040 0.000 1.047 15 K CA 1.222 57.522 56.287 0.023 0.000 0.927 15 K CB -0.451 32.053 32.500 0.007 0.000 0.716 15 K HN 0.160 nan 8.250 nan 0.000 0.450 16 A N 1.180 124.010 122.820 0.017 0.000 1.872 16 A HA -0.122 4.198 4.320 0.000 0.000 0.214 16 A C 2.225 179.862 177.584 0.088 0.000 1.187 16 A CA 1.003 53.052 52.037 0.020 0.000 0.614 16 A CB -0.389 18.596 19.000 -0.024 0.000 0.826 16 A HN 0.129 nan 8.150 nan 0.000 0.442 17 R N 0.544 121.076 120.500 0.053 0.000 2.113 17 R HA -0.196 4.144 4.340 0.000 0.000 0.244 17 R C 1.903 178.239 176.300 0.060 0.000 1.142 17 R CA 2.306 58.437 56.100 0.050 0.000 0.953 17 R CB -0.483 29.834 30.300 0.029 0.000 0.860 17 R HN 0.599 nan 8.270 nan 0.000 0.438 18 K N -1.007 119.430 120.400 0.061 0.000 2.057 18 K HA -0.167 4.153 4.320 0.000 0.000 0.206 18 K C 2.217 178.858 176.600 0.069 0.000 1.050 18 K CA 1.328 57.646 56.287 0.051 0.000 0.935 18 K CB -0.474 32.052 32.500 0.043 0.000 0.715 18 K HN 0.384 nan 8.250 nan 0.000 0.439 19 H N 1.842 120.914 119.070 0.003 0.000 2.256 19 H HA -0.099 4.457 4.556 0.000 0.000 0.299 19 H C 1.475 176.808 175.328 0.007 0.000 1.071 19 H CA 2.092 58.144 56.048 0.005 0.000 1.280 19 H CB -0.073 29.693 29.762 0.007 0.000 1.370 19 H HN 0.105 nan 8.280 nan 0.000 0.490 20 N N 0.994 119.864 118.700 0.283 0.000 2.094 20 N HA -0.137 4.603 4.740 0.000 0.000 0.191 20 N C 2.142 177.666 175.510 0.023 0.000 1.023 20 N CA 1.707 54.858 53.050 0.168 0.000 0.857 20 N CB -0.676 37.909 38.487 0.162 0.000 1.013 20 N HN 0.492 nan 8.380 nan 0.000 0.426 21 A N 0.570 123.401 122.820 0.019 0.000 1.877 21 A HA -0.184 4.136 4.320 0.000 0.000 0.216 21 A C 2.386 179.947 177.584 -0.038 0.000 1.186 21 A CA 2.235 54.269 52.037 -0.004 0.000 0.620 21 A CB -1.116 17.886 19.000 0.003 0.000 0.822 21 A HN 0.462 nan 8.150 nan 0.000 0.443 22 S N -0.326 115.335 115.700 -0.066 0.000 2.368 22 S HA -0.193 4.277 4.470 0.000 0.000 0.225 22 S C 2.048 176.579 174.600 -0.115 0.000 1.030 22 S CA 1.222 59.367 58.200 -0.091 0.000 0.999 22 S CB -0.424 62.713 63.200 -0.105 0.000 0.844 22 S HN 0.510 nan 8.310 nan 0.000 0.459 23 R N 1.415 121.814 120.500 -0.168 0.000 2.066 23 R HA 0.148 4.488 4.340 0.000 0.000 0.232 23 R C 2.607 178.876 176.300 -0.052 0.000 1.131 23 R CA 1.318 57.334 56.100 -0.140 0.000 0.955 23 R CB -1.039 29.138 30.300 -0.205 0.000 0.851 23 R HN 0.495 nan 8.270 nan 0.000 0.432 24 R N 0.358 120.840 120.500 -0.030 0.000 2.096 24 R HA -0.053 4.287 4.340 0.000 0.000 0.235 24 R C 2.404 178.695 176.300 -0.014 0.000 1.127 24 R CA 1.433 57.534 56.100 0.003 0.000 0.968 24 R CB -0.188 30.121 30.300 0.015 0.000 0.861 24 R HN 0.126 nan 8.270 nan 0.000 0.440 25 S N 0.520 116.196 115.700 -0.039 0.000 2.370 25 S HA -0.196 4.274 4.470 0.000 0.000 0.226 25 S C 1.837 176.379 174.600 -0.096 0.000 1.033 25 S CA 1.540 59.705 58.200 -0.057 0.000 1.011 25 S CB -0.132 63.031 63.200 -0.063 0.000 0.852 25 S HN 0.344 nan 8.310 nan 0.000 0.457 26 M N 0.354 119.886 119.600 -0.112 0.000 2.077 26 M HA -0.110 4.370 4.480 0.000 0.000 0.261 26 M C 2.247 178.431 176.300 -0.194 0.000 1.070 26 M CA 1.968 57.145 55.300 -0.205 0.000 1.125 26 M CB -0.498 32.025 32.600 -0.130 0.000 1.339 26 M HN 0.485 nan 8.290 nan 0.000 0.409 27 M N 0.498 120.099 119.600 0.002 0.000 2.088 27 M HA -0.296 4.184 4.480 0.000 0.000 0.256 27 M C 2.054 178.398 176.300 0.073 0.000 1.071 27 M CA 2.154 57.529 55.300 0.124 0.000 1.097 27 M CB -0.293 32.380 32.600 0.122 0.000 1.315 27 M HN 0.274 nan 8.290 nan 0.000 0.406 28 R N -0.636 119.873 120.500 0.015 0.000 2.127 28 R HA -0.130 4.210 4.340 0.000 0.000 0.238 28 R C 1.998 178.281 176.300 -0.028 0.000 1.134 28 R CA 2.019 58.117 56.100 -0.004 0.000 0.975 28 R CB -0.894 29.402 30.300 -0.007 0.000 0.865 28 R HN 0.561 nan 8.270 nan 0.000 0.447 29 T N 0.216 114.707 114.554 -0.105 0.000 2.746 29 T HA -0.110 4.240 4.350 0.000 0.000 0.267 29 T C 1.681 176.337 174.700 -0.073 0.000 1.039 29 T CA 1.214 63.228 62.100 -0.144 0.000 1.142 29 T CB -0.427 68.264 68.868 -0.295 0.000 0.866 29 T HN 0.154 nan 8.240 nan 0.000 0.444 30 F N 1.349 121.293 119.950 -0.012 0.000 2.102 30 F HA 0.054 4.581 4.527 0.000 0.000 0.298 30 F C 2.239 178.026 175.800 -0.022 0.000 1.105 30 F CA 0.652 58.639 58.000 -0.021 0.000 1.239 30 F CB -0.562 38.415 39.000 -0.038 0.000 0.991 30 F HN 0.041 nan 8.300 nan 0.000 0.474 31 I N -0.100 120.564 120.570 0.156 0.000 2.657 31 I HA -0.278 3.892 4.170 0.000 0.000 0.261 31 I C 1.998 178.167 176.117 0.086 0.000 1.212 31 I CA 1.232 62.550 61.300 0.031 0.000 1.453 31 I CB -0.447 37.468 38.000 -0.140 0.000 1.092 31 I HN 0.145 nan 8.210 nan 0.000 0.452 32 K N 1.094 121.575 120.400 0.135 0.000 2.044 32 K HA -0.031 4.289 4.320 0.000 0.000 0.204 32 K C 2.073 178.816 176.600 0.238 0.000 1.045 32 K CA 0.841 57.297 56.287 0.281 0.000 0.951 32 K CB 0.022 32.661 32.500 0.232 0.000 0.738 32 K HN 0.075 nan 8.250 nan 0.000 0.443 33 K N 0.593 121.058 120.400 0.109 0.000 2.218 33 K HA -0.163 4.157 4.320 0.000 0.000 0.205 33 K C 1.837 178.436 176.600 -0.001 0.000 1.046 33 K CA 1.388 57.684 56.287 0.015 0.000 0.933 33 K CB -0.150 32.380 32.500 0.051 0.000 0.728 33 K HN 0.005 nan 8.250 nan 0.000 0.454 34 V N 0.744 120.706 119.914 0.080 0.000 2.343 34 V HA -0.278 3.842 4.120 0.000 0.000 0.247 34 V C 2.183 178.329 176.094 0.086 0.000 1.051 34 V CA 1.908 64.269 62.300 0.101 0.000 1.036 34 V CB -0.845 31.070 31.823 0.153 0.000 0.654 34 V HN 0.362 nan 8.190 nan 0.000 0.451 35 Y N 1.827 122.145 120.300 0.031 0.000 2.220 35 Y HA 0.071 4.621 4.550 0.000 0.000 0.291 35 Y C 2.333 178.243 175.900 0.017 0.000 1.129 35 Y CA 1.036 59.147 58.100 0.019 0.000 1.161 35 Y CB -0.964 37.500 38.460 0.007 0.000 0.997 35 Y HN 0.073 nan 8.280 nan 0.000 0.522 36 A N 2.090 124.344 122.820 -0.943 0.000 1.842 36 A HA -0.171 4.149 4.320 0.000 0.000 0.217 36 A C 2.598 179.966 177.584 -0.360 0.000 1.206 36 A CA 2.805 54.327 52.037 -0.860 0.000 0.630 36 A CB -1.745 16.941 19.000 -0.524 0.000 0.839 36 A HN 0.795 nan 8.150 nan 0.000 0.447 37 A N -0.366 122.335 122.820 -0.197 0.000 1.903 37 A HA -0.193 4.127 4.320 0.000 0.000 0.219 37 A C 2.071 179.609 177.584 -0.075 0.000 1.191 37 A CA 1.983 53.960 52.037 -0.099 0.000 0.638 37 A CB -0.674 18.298 19.000 -0.046 0.000 0.823 37 A HN 0.473 nan 8.150 nan 0.000 0.451 38 I N -0.251 120.284 120.570 -0.058 0.000 2.286 38 I HA -0.168 4.002 4.170 0.000 0.000 0.248 38 I C 2.384 178.491 176.117 -0.017 0.000 1.115 38 I CA 1.687 62.977 61.300 -0.017 0.000 1.392 38 I CB -1.009 37.008 38.000 0.029 0.000 1.065 38 I HN 0.486 nan 8.210 nan 0.000 0.418 39 E N 0.687 120.858 120.200 -0.049 0.000 2.442 39 E HA 0.017 4.367 4.350 0.000 0.000 0.195 39 E C 1.436 178.008 176.600 -0.047 0.000 1.030 39 E CA 0.474 56.862 56.400 -0.019 0.000 0.869 39 E CB 0.422 30.136 29.700 0.024 0.000 0.857 39 E HN 0.366 nan 8.360 nan 0.000 0.505 40 A N 0.016 122.788 122.820 -0.079 0.000 2.465 40 A HA 0.386 4.706 4.320 0.000 0.000 0.255 40 A C 1.081 178.640 177.584 -0.041 0.000 1.274 40 A CA 0.415 52.414 52.037 -0.063 0.000 0.920 40 A CB -0.033 18.914 19.000 -0.088 0.000 1.033 40 A HN 0.159 nan 8.150 nan 0.000 0.516 41 G N 0.527 109.308 108.800 -0.032 0.000 2.352 41 G HA2 -0.215 3.745 3.960 0.000 0.000 0.283 41 G HA3 -0.215 3.745 3.960 0.000 0.000 0.283 41 G C -0.330 174.556 174.900 -0.023 0.000 0.946 41 G CA 0.746 45.833 45.100 -0.022 0.000 1.317 41 G HN 0.641 nan 8.290 nan 0.000 0.478 42 D N 0.262 120.646 120.400 -0.026 0.000 2.400 42 D HA 0.320 4.960 4.640 0.000 0.000 0.272 42 D C 1.714 178.004 176.300 -0.017 0.000 1.220 42 D CA -0.448 53.539 54.000 -0.022 0.000 0.897 42 D CB 0.113 40.897 40.800 -0.027 0.000 1.134 42 D HN 0.399 nan 8.370 nan 0.000 0.507 43 K N 1.152 121.544 120.400 -0.014 0.000 2.228 43 K HA -0.249 4.071 4.320 0.000 0.000 0.205 43 K C 1.617 178.212 176.600 -0.009 0.000 1.045 43 K CA 1.278 57.557 56.287 -0.013 0.000 0.931 43 K CB -0.217 32.275 32.500 -0.013 0.000 0.727 43 K HN 0.279 nan 8.250 nan 0.000 0.458 44 A N 2.312 125.128 122.820 -0.007 0.000 1.827 44 A HA -0.052 4.268 4.320 0.000 0.000 0.215 44 A C 2.604 180.190 177.584 0.004 0.000 1.212 44 A CA 2.068 54.103 52.037 -0.002 0.000 0.624 44 A CB -1.187 17.811 19.000 -0.004 0.000 0.853 44 A HN 0.453 nan 8.150 nan 0.000 0.450 45 A N -0.708 122.113 122.820 0.003 0.000 2.067 45 A HA 0.280 4.600 4.320 0.000 0.000 0.219 45 A C 2.333 179.931 177.584 0.023 0.000 1.158 45 A CA 1.668 53.712 52.037 0.012 0.000 0.661 45 A CB -0.972 18.030 19.000 0.002 0.000 0.801 45 A HN 1.277 nan 8.150 nan 0.000 0.452 46 A N -1.536 121.290 122.820 0.010 0.000 2.148 46 A HA -0.212 4.108 4.320 0.000 0.000 0.222 46 A C 2.054 179.655 177.584 0.029 0.000 1.161 46 A CA 1.870 53.914 52.037 0.012 0.000 0.662 46 A CB -0.248 18.747 19.000 -0.009 0.000 0.799 46 A HN 0.606 nan 8.150 nan 0.000 0.466 47 Q N -2.117 117.705 119.800 0.037 0.000 2.527 47 Q HA 0.006 4.346 4.340 0.000 0.000 0.252 47 Q C 1.858 177.917 176.000 0.100 0.000 0.827 47 Q CA 0.804 56.642 55.803 0.058 0.000 0.979 47 Q CB 0.245 28.989 28.738 0.010 0.000 1.248 47 Q HN 0.655 nan 8.270 nan 0.000 0.578 48 K N 0.943 121.377 120.400 0.057 0.000 2.360 48 K HA -0.024 4.296 4.320 0.000 0.000 0.201 48 K C 1.394 178.021 176.600 0.044 0.000 1.046 48 K CA 1.615 57.928 56.287 0.043 0.000 0.940 48 K CB -0.035 32.479 32.500 0.022 0.000 0.748 48 K HN 0.114 nan 8.250 nan 0.000 0.465 49 A N -0.491 122.369 122.820 0.066 0.000 2.063 49 A HA 0.170 4.490 4.320 0.000 0.000 0.211 49 A C 1.839 179.459 177.584 0.060 0.000 1.177 49 A CA 0.094 52.161 52.037 0.051 0.000 0.759 49 A CB -0.592 18.442 19.000 0.058 0.000 0.857 49 A HN 0.407 nan 8.150 nan 0.000 0.468 50 F N 3.203 123.141 119.950 -0.020 0.000 2.046 50 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 50 F C 1.984 177.761 175.800 -0.038 0.000 1.123 50 F CA 2.412 60.400 58.000 -0.020 0.000 1.199 50 F CB -0.312 38.683 39.000 -0.010 0.000 0.972 50 F HN 0.404 nan 8.300 nan 0.000 0.474 51 N N 0.390 119.138 118.700 0.079 0.000 2.513 51 N HA -0.239 4.501 4.740 0.000 0.000 0.187 51 N C 1.458 176.866 175.510 -0.170 0.000 1.056 51 N CA 1.453 54.471 53.050 -0.054 0.000 0.907 51 N CB -0.998 37.529 38.487 0.067 0.000 0.954 51 N HN 0.664 nan 8.380 nan 0.000 0.445 52 E N 0.199 120.292 120.200 -0.178 0.000 2.158 52 E HA -0.104 4.246 4.350 0.000 0.000 0.191 52 E C 1.684 178.044 176.600 -0.401 0.000 0.982 52 E CA 0.993 57.246 56.400 -0.245 0.000 0.823 52 E CB 0.022 29.606 29.700 -0.195 0.000 0.766 52 E HN 0.628 nan 8.360 nan 0.000 0.468 53 M N -0.823 118.542 119.600 -0.391 0.000 2.466 53 M HA 0.090 4.570 4.480 0.000 0.000 0.265 53 M C 2.200 178.283 176.300 -0.362 0.000 1.122 53 M CA 0.841 55.907 55.300 -0.391 0.000 1.157 53 M CB -0.207 32.252 32.600 -0.234 0.000 1.352 53 M HN -0.109 nan 8.290 nan 0.000 0.464 54 Q N 2.024 121.518 119.800 -0.510 0.000 2.103 54 Q HA -0.199 4.141 4.340 0.000 0.000 0.213 54 Q C -0.714 175.147 176.000 -0.231 0.000 1.008 54 Q CA 3.027 58.562 55.803 -0.447 0.000 0.879 54 Q CB -1.373 27.086 28.738 -0.466 0.000 0.946 54 Q HN 0.456 nan 8.270 nan 0.000 0.413 55 P HA -0.129 nan 4.420 nan 0.000 0.216 55 P C 1.278 178.509 177.300 -0.116 0.000 1.153 55 P CA 1.085 64.103 63.100 -0.136 0.000 0.844 55 P CB -0.141 31.479 31.700 -0.133 0.000 0.787 56 I N 0.159 120.634 120.570 -0.158 0.000 2.118 56 I HA -0.219 3.951 4.170 0.000 0.000 0.241 56 I C 2.694 178.801 176.117 -0.016 0.000 1.070 56 I CA 1.548 62.795 61.300 -0.088 0.000 1.327 56 I CB -1.457 36.464 38.000 -0.132 0.000 1.034 56 I HN -0.217 nan 8.210 nan 0.000 0.405 57 V N 0.129 120.027 119.914 -0.026 0.000 2.427 57 V HA -0.269 3.851 4.120 0.000 0.000 0.248 57 V C 2.149 178.240 176.094 -0.004 0.000 1.051 57 V CA 1.890 64.205 62.300 0.026 0.000 1.048 57 V CB -0.736 31.122 31.823 0.058 0.000 0.666 57 V HN 0.367 nan 8.190 nan 0.000 0.456 58 D N -0.071 120.305 120.400 -0.041 0.000 2.084 58 D HA -0.176 4.464 4.640 0.000 0.000 0.194 58 D C 2.307 178.586 176.300 -0.034 0.000 0.990 58 D CA 1.567 55.539 54.000 -0.047 0.000 0.826 58 D CB -0.227 40.539 40.800 -0.056 0.000 0.971 58 D HN 0.340 nan 8.370 nan 0.000 0.453 59 R N 0.352 120.839 120.500 -0.022 0.000 2.088 59 R HA -0.174 4.166 4.340 0.000 0.000 0.232 59 R C 2.109 178.423 176.300 0.023 0.000 1.136 59 R CA 1.540 57.640 56.100 -0.000 0.000 0.926 59 R CB -0.180 30.122 30.300 0.002 0.000 0.837 59 R HN 0.103 nan 8.270 nan 0.000 0.429 60 Q N 0.032 119.853 119.800 0.034 0.000 2.242 60 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 60 Q C 1.972 178.007 176.000 0.059 0.000 0.992 60 Q CA 1.934 57.770 55.803 0.056 0.000 0.889 60 Q CB -0.432 28.345 28.738 0.064 0.000 0.913 60 Q HN 0.536 nan 8.270 nan 0.000 0.422 61 A N 1.073 123.907 122.820 0.025 0.000 1.825 61 A HA 0.020 4.340 4.320 0.000 0.000 0.214 61 A C 2.282 179.885 177.584 0.030 0.000 1.206 61 A CA 1.759 53.794 52.037 -0.003 0.000 0.609 61 A CB -0.973 17.970 19.000 -0.094 0.000 0.851 61 A HN 0.370 nan 8.150 nan 0.000 0.445 62 A N -1.566 121.237 122.820 -0.029 0.000 2.234 62 A HA -0.107 4.213 4.320 0.000 0.000 0.216 62 A C 1.941 179.631 177.584 0.176 0.000 1.167 62 A CA 1.808 53.880 52.037 0.057 0.000 0.698 62 A CB -0.293 18.708 19.000 0.001 0.000 0.779 62 A HN 0.306 nan 8.150 nan 0.000 0.475 63 K N -2.067 118.416 120.400 0.139 0.000 2.354 63 K HA 0.206 4.526 4.320 0.000 0.000 0.194 63 K C 1.293 177.957 176.600 0.105 0.000 1.038 63 K CA 0.961 57.313 56.287 0.109 0.000 1.052 63 K CB 0.424 32.975 32.500 0.084 0.000 0.861 63 K HN 0.620 nan 8.250 nan 0.000 0.535 64 G N 0.785 109.671 108.800 0.142 0.000 2.612 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.200 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.200 64 G C 0.839 175.790 174.900 0.085 0.000 1.053 64 G CA 0.189 45.339 45.100 0.084 0.000 0.707 64 G HN 0.194 nan 8.290 nan 0.000 0.497 65 L N 0.350 121.628 121.223 0.091 0.000 2.051 65 L HA 0.127 4.467 4.340 0.000 0.000 0.214 65 L C 2.197 179.109 176.870 0.071 0.000 1.076 65 L CA 3.228 58.117 54.840 0.082 0.000 0.758 65 L CB -0.195 41.917 42.059 0.089 0.000 0.890 65 L HN 0.488 nan 8.230 nan 0.000 0.433 66 I N -3.610 117.009 120.570 0.082 0.000 4.046 66 I HA 0.106 4.276 4.170 0.000 0.000 0.285 66 I C 1.306 177.488 176.117 0.109 0.000 1.183 66 I CA 0.605 61.942 61.300 0.061 0.000 1.337 66 I CB -0.118 37.897 38.000 0.024 0.000 1.478 66 I HN 0.384 nan 8.210 nan 0.000 0.452 67 H N 1.488 120.555 119.070 -0.005 0.000 1.452 67 H HA -0.296 4.260 4.556 0.000 0.000 0.090 67 H C 0.406 175.723 175.328 -0.018 0.000 2.831 67 H CA 1.848 57.892 56.048 -0.007 0.000 1.901 67 H CB -0.228 29.533 29.762 -0.002 0.000 2.257 67 H HN 0.057 nan 8.280 nan 0.000 0.961 68 K N -1.049 119.449 120.400 0.164 0.000 2.284 68 K HA -0.259 4.061 4.320 0.000 0.000 0.253 68 K C 1.266 177.840 176.600 -0.044 0.000 1.569 68 K CA 1.764 58.107 56.287 0.094 0.000 0.772 68 K CB -1.580 30.977 32.500 0.096 0.000 0.801 68 K HN 0.887 nan 8.250 nan 0.000 0.913 69 N N 1.685 120.370 118.700 -0.025 0.000 2.353 69 N HA -0.031 4.709 4.740 0.000 0.000 0.185 69 N C 1.191 176.659 175.510 -0.069 0.000 1.098 69 N CA 0.083 53.107 53.050 -0.043 0.000 0.872 69 N CB 0.137 38.611 38.487 -0.021 0.000 0.970 69 N HN 0.433 nan 8.380 nan 0.000 0.467 70 K N 1.345 121.694 120.400 -0.085 0.000 2.218 70 K HA -0.111 4.209 4.320 0.000 0.000 0.205 70 K C 1.775 178.196 176.600 -0.299 0.000 1.046 70 K CA 1.560 57.749 56.287 -0.163 0.000 0.933 70 K CB -0.253 32.166 32.500 -0.135 0.000 0.728 70 K HN 0.201 nan 8.250 nan 0.000 0.454 71 A N 1.692 124.398 122.820 -0.190 0.000 1.887 71 A HA 0.301 4.621 4.320 0.000 0.000 0.212 71 A C 2.511 180.067 177.584 -0.046 0.000 1.198 71 A CA 1.010 52.960 52.037 -0.144 0.000 0.628 71 A CB -0.522 18.436 19.000 -0.070 0.000 0.847 71 A HN 0.369 nan 8.150 nan 0.000 0.449 72 A N 0.961 123.755 122.820 -0.044 0.000 2.032 72 A HA -0.216 4.104 4.320 0.000 0.000 0.221 72 A C 2.159 179.764 177.584 0.035 0.000 1.165 72 A CA 2.007 54.042 52.037 -0.002 0.000 0.645 72 A CB -0.511 18.478 19.000 -0.018 0.000 0.807 72 A HN 0.743 nan 8.150 nan 0.000 0.453 73 R N -1.912 118.597 120.500 0.015 0.000 2.066 73 R HA 0.023 4.363 4.340 0.000 0.000 0.224 73 R C 1.989 178.379 176.300 0.151 0.000 1.122 73 R CA 1.137 57.270 56.100 0.054 0.000 0.974 73 R CB -0.971 29.339 30.300 0.017 0.000 0.871 73 R HN 0.601 nan 8.270 nan 0.000 0.435 74 H N 1.083 120.190 119.070 0.062 0.000 2.297 74 H HA -0.210 4.346 4.556 0.000 0.000 0.289 74 H C 1.738 177.160 175.328 0.155 0.000 1.105 74 H CA 2.193 58.291 56.048 0.084 0.000 1.219 74 H CB 0.042 29.838 29.762 0.056 0.000 1.351 74 H HN 0.305 nan 8.280 nan 0.000 0.481 75 K N 0.528 121.119 120.400 0.317 0.000 1.969 75 K HA -0.155 4.165 4.320 0.000 0.000 0.216 75 K C 2.534 179.317 176.600 0.305 0.000 1.048 75 K CA 0.951 57.507 56.287 0.448 0.000 0.948 75 K CB -0.373 32.344 32.500 0.362 0.000 0.726 75 K HN 0.232 nan 8.250 nan 0.000 0.442 76 A N 2.717 125.644 122.820 0.178 0.000 1.883 76 A HA -0.401 3.919 4.320 0.000 0.000 0.226 76 A C 1.967 179.591 177.584 0.066 0.000 1.512 76 A CA 3.023 55.115 52.037 0.092 0.000 0.738 76 A CB -1.585 17.458 19.000 0.072 0.000 0.848 76 A HN 0.596 nan 8.150 nan 0.000 0.477 77 N N 0.585 119.338 118.700 0.089 0.000 2.069 77 N HA -0.138 4.602 4.740 0.000 0.000 0.191 77 N C 1.523 177.066 175.510 0.056 0.000 1.031 77 N CA 1.858 54.949 53.050 0.068 0.000 0.852 77 N CB -0.766 37.773 38.487 0.086 0.000 1.018 77 N HN 0.550 nan 8.380 nan 0.000 0.423 78 L N 0.063 121.350 121.223 0.107 0.000 1.971 78 L HA -0.209 4.131 4.340 0.000 0.000 0.215 78 L C 2.299 179.110 176.870 -0.099 0.000 1.072 78 L CA 1.856 56.752 54.840 0.093 0.000 0.758 78 L CB -1.105 41.151 42.059 0.329 0.000 0.889 78 L HN 0.296 nan 8.230 nan 0.000 0.433 79 T N -0.105 114.286 114.554 -0.272 0.000 2.684 79 T HA -0.188 4.162 4.350 0.000 0.000 0.267 79 T C 1.887 176.472 174.700 -0.192 0.000 1.036 79 T CA 1.362 63.209 62.100 -0.422 0.000 1.148 79 T CB -0.352 68.240 68.868 -0.461 0.000 0.863 79 T HN 0.460 nan 8.240 nan 0.000 0.436 80 A N 0.835 123.594 122.820 -0.102 0.000 2.131 80 A HA -0.146 4.174 4.320 0.000 0.000 0.220 80 A C 2.140 179.697 177.584 -0.045 0.000 1.158 80 A CA 1.358 53.361 52.037 -0.056 0.000 0.665 80 A CB -0.445 18.542 19.000 -0.022 0.000 0.795 80 A HN 0.580 nan 8.150 nan 0.000 0.460 81 Q N -1.165 118.606 119.800 -0.048 0.000 2.402 81 Q HA 0.159 4.499 4.340 0.000 0.000 0.231 81 Q C 1.902 177.877 176.000 -0.042 0.000 0.888 81 Q CA 0.650 56.436 55.803 -0.027 0.000 0.938 81 Q CB 0.009 28.749 28.738 0.002 0.000 1.086 81 Q HN 0.931 nan 8.270 nan 0.000 0.543 82 I N -1.406 119.116 120.570 -0.080 0.000 3.001 82 I HA -0.090 4.080 4.170 0.000 0.000 0.268 82 I C 1.174 177.245 176.117 -0.075 0.000 1.267 82 I CA 0.761 62.011 61.300 -0.084 0.000 1.472 82 I CB -0.151 37.763 38.000 -0.142 0.000 1.089 82 I HN 0.010 nan 8.210 nan 0.000 0.468 83 N N 2.430 121.085 118.700 -0.076 0.000 2.278 83 N HA -0.032 4.708 4.740 0.000 0.000 0.181 83 N C 1.615 177.102 175.510 -0.038 0.000 1.023 83 N CA 0.955 53.970 53.050 -0.059 0.000 0.862 83 N CB -0.228 38.221 38.487 -0.062 0.000 1.003 83 N HN 0.438 nan 8.380 nan 0.000 0.431 84 K N 0.674 121.054 120.400 -0.033 0.000 2.281 84 K HA -0.084 4.236 4.320 0.000 0.000 0.203 84 K C 1.660 178.250 176.600 -0.017 0.000 1.046 84 K CA 0.562 56.837 56.287 -0.021 0.000 0.938 84 K CB 0.056 32.547 32.500 -0.015 0.000 0.737 84 K HN 0.054 nan 8.250 nan 0.000 0.458 85 L N -0.490 120.720 121.223 -0.021 0.000 2.129 85 L HA 0.221 4.561 4.340 0.000 0.000 0.200 85 L C 0.267 177.126 176.870 -0.018 0.000 1.159 85 L CA 1.461 56.291 54.840 -0.016 0.000 0.795 85 L CB -0.198 41.851 42.059 -0.016 0.000 0.951 85 L HN 0.042 nan 8.230 nan 0.000 0.463 86 A N 0.000 122.807 122.820 -0.022 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 -0.021 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486