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 2qp0_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 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 1.747 122.318 120.570 0.001 0.000 2.710 3 I HA 0.195 4.365 4.170 0.000 0.000 0.307 3 I C 0.251 176.368 176.117 0.000 0.000 1.175 3 I CA 0.873 62.173 61.300 0.000 0.000 2.125 3 I CB -0.862 37.139 38.000 0.000 0.000 1.576 3 I HN 0.204 nan 8.210 nan 0.000 0.995 4 K N 1.881 122.281 120.400 0.000 0.000 2.663 4 K HA 0.083 4.403 4.320 0.000 0.000 0.267 4 K C 0.720 177.319 176.600 -0.000 0.000 1.004 4 K CA 0.046 56.333 56.287 -0.000 0.000 0.947 4 K CB 1.647 34.147 32.500 -0.000 0.000 1.372 4 K HN 0.265 nan 8.250 nan 0.000 0.411 5 S N 0.913 116.613 115.700 -0.000 0.000 2.488 5 S HA -0.182 4.288 4.470 0.000 0.000 0.246 5 S C 1.588 176.187 174.600 -0.001 0.000 0.992 5 S CA 1.429 59.628 58.200 -0.001 0.000 0.963 5 S CB -0.190 63.009 63.200 -0.001 0.000 0.754 5 S HN 0.586 nan 8.310 nan 0.000 0.519 6 A N 1.709 124.529 122.820 -0.001 0.000 2.234 6 A HA -0.059 4.261 4.320 0.000 0.000 0.216 6 A C 2.064 179.648 177.584 -0.000 0.000 1.167 6 A CA 1.506 53.543 52.037 -0.001 0.000 0.698 6 A CB -0.819 18.180 19.000 -0.000 0.000 0.779 6 A HN 0.694 nan 8.150 nan 0.000 0.475 7 K N 0.391 120.791 120.400 0.000 0.000 2.127 7 K HA -0.279 4.041 4.320 0.000 0.000 0.208 7 K C 2.052 178.652 176.600 0.000 0.000 1.047 7 K CA 2.094 58.381 56.287 0.001 0.000 0.927 7 K CB -0.208 32.292 32.500 0.001 0.000 0.716 7 K HN 0.522 nan 8.250 nan 0.000 0.450 8 K N 0.402 120.802 120.400 -0.000 0.000 2.009 8 K HA -0.246 4.074 4.320 0.000 0.000 0.210 8 K C 2.240 178.840 176.600 -0.001 0.000 1.049 8 K CA 1.766 58.053 56.287 -0.001 0.000 0.929 8 K CB -0.155 32.344 32.500 -0.002 0.000 0.714 8 K HN -0.023 nan 8.250 nan 0.000 0.440 9 R N 0.494 120.993 120.500 -0.001 0.000 2.113 9 R HA -0.183 4.157 4.340 0.000 0.000 0.244 9 R C 2.037 178.338 176.300 0.001 0.000 1.142 9 R CA 1.987 58.086 56.100 -0.001 0.000 0.953 9 R CB -0.920 29.380 30.300 -0.001 0.000 0.860 9 R HN 0.410 nan 8.270 nan 0.000 0.438 10 A N 0.115 122.936 122.820 0.001 0.000 1.908 10 A HA -0.169 4.151 4.320 0.000 0.000 0.218 10 A C 2.250 179.837 177.584 0.004 0.000 1.181 10 A CA 1.968 54.007 52.037 0.003 0.000 0.627 10 A CB -0.666 18.336 19.000 0.003 0.000 0.818 10 A HN 0.390 nan 8.150 nan 0.000 0.445 11 I N -1.318 119.253 120.570 0.003 0.000 2.286 11 I HA -0.235 3.935 4.170 0.000 0.000 0.245 11 I C 2.746 178.865 176.117 0.003 0.000 1.104 11 I CA 1.473 62.775 61.300 0.003 0.000 1.397 11 I CB -0.566 37.436 38.000 0.002 0.000 1.072 11 I HN 0.442 nan 8.210 nan 0.000 0.417 12 Q N 1.181 120.981 119.800 0.000 0.000 2.002 12 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 12 Q C 2.470 178.469 176.000 -0.001 0.000 0.988 12 Q CA 2.850 58.651 55.803 -0.003 0.000 0.843 12 Q CB -0.055 28.679 28.738 -0.005 0.000 0.908 12 Q HN 0.596 nan 8.270 nan 0.000 0.420 13 S N -0.168 115.533 115.700 0.002 0.000 2.402 13 S HA -0.174 4.296 4.470 0.000 0.000 0.229 13 S C 1.796 176.403 174.600 0.013 0.000 1.021 13 S CA 1.069 59.272 58.200 0.006 0.000 0.974 13 S CB -0.265 62.939 63.200 0.007 0.000 0.800 13 S HN 0.315 nan 8.310 nan 0.000 0.484 14 E N 1.998 122.205 120.200 0.012 0.000 2.023 14 E HA -0.144 4.206 4.350 0.000 0.000 0.196 14 E C 2.045 178.658 176.600 0.022 0.000 1.003 14 E CA 1.200 57.609 56.400 0.016 0.000 0.809 14 E CB -0.344 29.363 29.700 0.012 0.000 0.755 14 E HN 0.334 nan 8.360 nan 0.000 0.449 15 K N 0.328 120.739 120.400 0.018 0.000 2.074 15 K HA -0.123 4.197 4.320 0.000 0.000 0.209 15 K C 2.031 178.655 176.600 0.040 0.000 1.048 15 K CA 1.191 57.493 56.287 0.025 0.000 0.926 15 K CB -0.657 31.850 32.500 0.012 0.000 0.713 15 K HN 0.185 nan 8.250 nan 0.000 0.444 16 A N 1.687 124.522 122.820 0.026 0.000 1.908 16 A HA -0.216 4.104 4.320 0.000 0.000 0.218 16 A C 2.248 179.886 177.584 0.091 0.000 1.181 16 A CA 1.633 53.692 52.037 0.035 0.000 0.627 16 A CB -0.476 18.530 19.000 0.009 0.000 0.818 16 A HN 0.208 nan 8.150 nan 0.000 0.445 17 R N 0.517 121.055 120.500 0.063 0.000 2.094 17 R HA -0.192 4.148 4.340 0.000 0.000 0.239 17 R C 1.980 178.320 176.300 0.067 0.000 1.137 17 R CA 2.230 58.366 56.100 0.059 0.000 0.943 17 R CB -0.531 29.791 30.300 0.037 0.000 0.850 17 R HN 0.648 nan 8.270 nan 0.000 0.433 18 K N -0.475 119.963 120.400 0.063 0.000 2.044 18 K HA -0.234 4.086 4.320 0.000 0.000 0.210 18 K C 2.211 178.852 176.600 0.068 0.000 1.049 18 K CA 1.662 57.982 56.287 0.055 0.000 0.927 18 K CB -0.766 31.765 32.500 0.051 0.000 0.713 18 K HN 0.477 nan 8.250 nan 0.000 0.443 19 H N 1.710 120.785 119.070 0.007 0.000 2.321 19 H HA -0.076 4.480 4.556 0.000 0.000 0.300 19 H C 1.814 177.146 175.328 0.007 0.000 1.087 19 H CA 1.405 57.457 56.048 0.006 0.000 1.319 19 H CB -0.018 29.746 29.762 0.004 0.000 1.379 19 H HN 0.181 nan 8.280 nan 0.000 0.501 20 N N 0.873 119.665 118.700 0.153 0.000 2.036 20 N HA -0.158 4.582 4.740 0.000 0.000 0.195 20 N C 2.160 177.654 175.510 -0.027 0.000 1.037 20 N CA 1.551 54.645 53.050 0.074 0.000 0.855 20 N CB -0.564 37.988 38.487 0.108 0.000 1.033 20 N HN 0.477 nan 8.380 nan 0.000 0.423 21 A N 1.182 123.999 122.820 -0.005 0.000 1.896 21 A HA -0.276 4.044 4.320 0.000 0.000 0.220 21 A C 2.511 180.073 177.584 -0.038 0.000 1.206 21 A CA 3.037 55.067 52.037 -0.011 0.000 0.647 21 A CB -1.224 17.777 19.000 0.001 0.000 0.828 21 A HN 0.570 nan 8.150 nan 0.000 0.455 22 S N -0.211 115.445 115.700 -0.073 0.000 2.353 22 S HA -0.275 4.195 4.470 0.000 0.000 0.222 22 S C 2.055 176.599 174.600 -0.094 0.000 1.035 22 S CA 1.457 59.607 58.200 -0.082 0.000 1.025 22 S CB -0.565 62.564 63.200 -0.117 0.000 0.902 22 S HN 0.557 nan 8.310 nan 0.000 0.440 23 R N 1.783 122.186 120.500 -0.162 0.000 2.094 23 R HA -0.009 4.331 4.340 0.000 0.000 0.239 23 R C 2.606 178.868 176.300 -0.062 0.000 1.137 23 R CA 1.837 57.859 56.100 -0.131 0.000 0.943 23 R CB -1.155 29.056 30.300 -0.148 0.000 0.850 23 R HN 0.557 nan 8.270 nan 0.000 0.433 24 R N 0.459 120.934 120.500 -0.041 0.000 2.080 24 R HA -0.072 4.268 4.340 0.000 0.000 0.236 24 R C 2.586 178.887 176.300 0.002 0.000 1.137 24 R CA 1.890 57.981 56.100 -0.015 0.000 0.943 24 R CB -0.321 29.978 30.300 -0.002 0.000 0.846 24 R HN 0.198 nan 8.270 nan 0.000 0.431 25 S N 0.888 116.590 115.700 0.004 0.000 2.359 25 S HA -0.251 4.219 4.470 0.000 0.000 0.222 25 S C 1.835 176.469 174.600 0.057 0.000 1.038 25 S CA 1.611 59.825 58.200 0.023 0.000 1.051 25 S CB -0.333 62.875 63.200 0.014 0.000 0.944 25 S HN 0.302 nan 8.310 nan 0.000 0.433 26 M N 1.501 121.139 119.600 0.063 0.000 2.082 26 M HA -0.139 4.341 4.480 0.000 0.000 0.258 26 M C 2.192 178.617 176.300 0.208 0.000 1.071 26 M CA 1.863 57.255 55.300 0.154 0.000 1.103 26 M CB -0.984 31.670 32.600 0.090 0.000 1.307 26 M HN 0.442 nan 8.290 nan 0.000 0.409 27 M N 0.032 119.668 119.600 0.059 0.000 2.082 27 M HA -0.291 4.189 4.480 0.000 0.000 0.258 27 M C 2.123 178.468 176.300 0.075 0.000 1.071 27 M CA 1.920 57.230 55.300 0.016 0.000 1.103 27 M CB -0.502 32.064 32.600 -0.057 0.000 1.307 27 M HN 0.304 nan 8.290 nan 0.000 0.409 28 R N 0.033 120.564 120.500 0.051 0.000 2.094 28 R HA -0.175 4.165 4.340 0.000 0.000 0.239 28 R C 2.279 178.641 176.300 0.103 0.000 1.137 28 R CA 2.506 58.641 56.100 0.058 0.000 0.943 28 R CB -1.432 28.896 30.300 0.045 0.000 0.850 28 R HN 0.679 nan 8.270 nan 0.000 0.433 29 T N -0.595 114.025 114.554 0.111 0.000 2.665 29 T HA -0.197 4.153 4.350 0.000 0.000 0.268 29 T C 1.897 176.643 174.700 0.076 0.000 1.035 29 T CA 1.488 63.634 62.100 0.076 0.000 1.151 29 T CB -0.678 68.210 68.868 0.032 0.000 0.862 29 T HN 0.083 nan 8.240 nan 0.000 0.438 30 F N 1.672 121.633 119.950 0.018 0.000 2.161 30 F HA 0.087 4.614 4.527 0.000 0.000 0.300 30 F C 2.328 178.158 175.800 0.050 0.000 1.089 30 F CA 0.854 58.868 58.000 0.023 0.000 1.282 30 F CB -0.558 38.444 39.000 0.003 0.000 1.010 30 F HN 0.154 nan 8.300 nan 0.000 0.485 31 I N -0.242 120.471 120.570 0.237 0.000 2.226 31 I HA -0.323 3.847 4.170 0.000 0.000 0.245 31 I C 2.191 178.425 176.117 0.195 0.000 1.100 31 I CA 1.380 62.798 61.300 0.197 0.000 1.374 31 I CB -0.598 37.494 38.000 0.154 0.000 1.057 31 I HN 0.054 nan 8.210 nan 0.000 0.413 32 K N 1.296 121.801 120.400 0.175 0.000 2.074 32 K HA -0.218 4.102 4.320 0.000 0.000 0.209 32 K C 2.048 178.773 176.600 0.208 0.000 1.048 32 K CA 1.531 57.957 56.287 0.230 0.000 0.926 32 K CB -0.221 32.388 32.500 0.182 0.000 0.713 32 K HN 0.315 nan 8.250 nan 0.000 0.444 33 K N 0.590 121.048 120.400 0.096 0.000 2.113 33 K HA -0.167 4.153 4.320 0.000 0.000 0.208 33 K C 2.061 178.683 176.600 0.037 0.000 1.047 33 K CA 1.545 57.846 56.287 0.024 0.000 0.928 33 K CB -0.295 32.199 32.500 -0.010 0.000 0.716 33 K HN -0.019 nan 8.250 nan 0.000 0.446 34 V N 1.073 121.055 119.914 0.112 0.000 2.261 34 V HA -0.300 3.821 4.120 0.000 0.000 0.246 34 V C 2.221 178.365 176.094 0.084 0.000 1.047 34 V CA 2.024 64.394 62.300 0.116 0.000 1.015 34 V CB -0.782 31.148 31.823 0.179 0.000 0.642 34 V HN 0.317 nan 8.190 nan 0.000 0.446 35 Y N 2.086 122.410 120.300 0.040 0.000 2.081 35 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 35 Y C 2.386 178.293 175.900 0.012 0.000 1.163 35 Y CA 1.751 59.864 58.100 0.022 0.000 1.135 35 Y CB -1.125 37.351 38.460 0.028 0.000 0.970 35 Y HN 0.101 nan 8.280 nan 0.000 0.498 36 A N 1.463 123.801 122.820 -0.803 0.000 1.892 36 A HA -0.181 4.139 4.320 0.000 0.000 0.218 36 A C 2.551 179.913 177.584 -0.371 0.000 1.188 36 A CA 2.777 54.336 52.037 -0.796 0.000 0.631 36 A CB -1.728 17.016 19.000 -0.427 0.000 0.822 36 A HN 0.824 nan 8.150 nan 0.000 0.447 37 A N -0.264 122.438 122.820 -0.197 0.000 1.908 37 A HA -0.091 4.229 4.320 0.000 0.000 0.218 37 A C 2.074 179.602 177.584 -0.093 0.000 1.181 37 A CA 1.673 53.646 52.037 -0.107 0.000 0.627 37 A CB -0.518 18.455 19.000 -0.045 0.000 0.818 37 A HN 0.432 nan 8.150 nan 0.000 0.445 38 I N -0.085 120.435 120.570 -0.084 0.000 2.142 38 I HA -0.227 3.943 4.170 0.000 0.000 0.240 38 I C 2.438 178.521 176.117 -0.056 0.000 1.078 38 I CA 1.937 63.208 61.300 -0.048 0.000 1.343 38 I CB -1.361 36.637 38.000 -0.003 0.000 1.046 38 I HN 0.558 nan 8.210 nan 0.000 0.405 39 E N 0.703 120.846 120.200 -0.095 0.000 2.265 39 E HA -0.158 4.192 4.350 0.000 0.000 0.196 39 E C 1.760 178.315 176.600 -0.075 0.000 0.996 39 E CA 0.973 57.330 56.400 -0.071 0.000 0.832 39 E CB 0.117 29.754 29.700 -0.106 0.000 0.756 39 E HN 0.446 nan 8.360 nan 0.000 0.491 40 A N -0.075 122.687 122.820 -0.097 0.000 2.307 40 A HA 0.283 4.603 4.320 0.000 0.000 0.218 40 A C 1.549 179.105 177.584 -0.047 0.000 1.228 40 A CA 0.641 52.634 52.037 -0.072 0.000 0.857 40 A CB -0.355 18.593 19.000 -0.085 0.000 0.897 40 A HN 0.355 nan 8.150 nan 0.000 0.495 41 G N 0.104 108.880 108.800 -0.040 0.000 2.269 41 G HA2 -0.302 3.658 3.960 0.000 0.000 0.277 41 G HA3 -0.302 3.658 3.960 0.000 0.000 0.277 41 G C 0.173 175.058 174.900 -0.025 0.000 1.008 41 G CA 0.600 45.683 45.100 -0.028 0.000 0.774 41 G HN 0.584 nan 8.290 nan 0.000 0.511 42 D N 0.833 121.215 120.400 -0.031 0.000 2.563 42 D HA 0.149 4.789 4.640 0.000 0.000 0.222 42 D C 2.067 178.357 176.300 -0.016 0.000 1.145 42 D CA -0.040 53.947 54.000 -0.023 0.000 1.001 42 D CB 0.083 40.866 40.800 -0.028 0.000 1.049 42 D HN 0.439 nan 8.370 nan 0.000 0.515 43 K N 1.524 121.916 120.400 -0.012 0.000 2.173 43 K HA -0.234 4.086 4.320 0.000 0.000 0.207 43 K C 1.452 178.055 176.600 0.005 0.000 1.046 43 K CA 1.100 57.382 56.287 -0.008 0.000 0.929 43 K CB -0.725 31.771 32.500 -0.007 0.000 0.720 43 K HN 0.235 nan 8.250 nan 0.000 0.453 44 A N 2.194 125.017 122.820 0.005 0.000 1.834 44 A HA -0.036 4.284 4.320 0.000 0.000 0.216 44 A C 2.670 180.268 177.584 0.023 0.000 1.203 44 A CA 2.741 54.786 52.037 0.014 0.000 0.621 44 A CB -1.228 17.776 19.000 0.008 0.000 0.841 44 A HN 0.520 nan 8.150 nan 0.000 0.446 45 A N -0.424 122.404 122.820 0.014 0.000 1.986 45 A HA 0.091 4.411 4.320 0.000 0.000 0.220 45 A C 2.440 180.048 177.584 0.041 0.000 1.171 45 A CA 2.420 54.469 52.037 0.020 0.000 0.640 45 A CB -1.174 17.825 19.000 -0.002 0.000 0.811 45 A HN 1.207 nan 8.150 nan 0.000 0.451 46 A N -0.915 121.923 122.820 0.030 0.000 1.836 46 A HA -0.268 4.052 4.320 0.000 0.000 0.215 46 A C 2.066 179.714 177.584 0.107 0.000 1.214 46 A CA 1.796 53.857 52.037 0.039 0.000 0.636 46 A CB -0.832 18.166 19.000 -0.003 0.000 0.847 46 A HN 0.480 nan 8.150 nan 0.000 0.451 47 Q N -0.545 119.316 119.800 0.102 0.000 2.197 47 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 47 Q C 2.023 178.138 176.000 0.191 0.000 0.984 47 Q CA 2.028 57.947 55.803 0.194 0.000 0.869 47 Q CB -0.333 28.484 28.738 0.131 0.000 0.906 47 Q HN 0.677 nan 8.270 nan 0.000 0.426 48 K N 1.036 121.508 120.400 0.120 0.000 1.977 48 K HA -0.146 4.174 4.320 0.000 0.000 0.218 48 K C 1.819 178.486 176.600 0.112 0.000 1.051 48 K CA 2.148 58.490 56.287 0.092 0.000 0.953 48 K CB -0.860 31.677 32.500 0.061 0.000 0.727 48 K HN 0.066 nan 8.250 nan 0.000 0.445 49 A N -0.223 122.673 122.820 0.128 0.000 2.015 49 A HA -0.013 4.307 4.320 0.000 0.000 0.219 49 A C 2.238 179.940 177.584 0.198 0.000 1.163 49 A CA 1.247 53.375 52.037 0.152 0.000 0.646 49 A CB -0.876 18.205 19.000 0.135 0.000 0.806 49 A HN 0.530 nan 8.150 nan 0.000 0.448 50 F N 2.641 122.626 119.950 0.059 0.000 2.000 50 F HA -0.371 4.156 4.527 -0.000 0.000 0.296 50 F C 2.193 178.020 175.800 0.045 0.000 1.159 50 F CA 2.367 60.401 58.000 0.056 0.000 1.183 50 F CB -0.295 38.731 39.000 0.044 0.000 0.959 50 F HN 0.453 nan 8.300 nan 0.000 0.490 51 N N 0.214 118.758 118.700 -0.259 0.000 2.443 51 N HA -0.227 4.513 4.740 0.000 0.000 0.184 51 N C 1.371 176.773 175.510 -0.180 0.000 1.037 51 N CA 1.406 54.244 53.050 -0.354 0.000 0.896 51 N CB -0.913 37.480 38.487 -0.157 0.000 0.959 51 N HN 0.625 nan 8.380 nan 0.000 0.442 52 E N -0.017 120.146 120.200 -0.062 0.000 2.274 52 E HA -0.113 4.237 4.350 0.000 0.000 0.194 52 E C 1.394 177.970 176.600 -0.040 0.000 0.996 52 E CA 1.073 57.469 56.400 -0.007 0.000 0.840 52 E CB 0.031 29.784 29.700 0.088 0.000 0.772 52 E HN 0.678 nan 8.360 nan 0.000 0.491 53 M N -1.714 117.852 119.600 -0.057 0.000 2.379 53 M HA 0.184 4.664 4.480 0.000 0.000 0.265 53 M C 1.793 177.997 176.300 -0.159 0.000 1.095 53 M CA 0.389 55.634 55.300 -0.092 0.000 1.075 53 M CB 0.273 32.906 32.600 0.055 0.000 1.443 53 M HN -0.151 nan 8.290 nan 0.000 0.519 54 Q N 2.181 121.834 119.800 -0.244 0.000 2.118 54 Q HA -0.155 4.185 4.340 0.000 0.000 0.211 54 Q C -0.749 175.142 176.000 -0.183 0.000 0.998 54 Q CA 2.975 58.610 55.803 -0.280 0.000 0.872 54 Q CB -1.122 27.374 28.738 -0.404 0.000 0.925 54 Q HN 0.476 nan 8.270 nan 0.000 0.414 55 P HA -0.136 nan 4.420 nan 0.000 0.216 55 P C 1.233 178.441 177.300 -0.153 0.000 1.153 55 P CA 1.276 64.290 63.100 -0.144 0.000 0.844 55 P CB -0.159 31.460 31.700 -0.135 0.000 0.787 56 I N 0.733 121.187 120.570 -0.194 0.000 2.069 56 I HA -0.251 3.919 4.170 0.000 0.000 0.237 56 I C 2.718 178.735 176.117 -0.165 0.000 1.053 56 I CA 2.045 63.212 61.300 -0.223 0.000 1.311 56 I CB -1.388 36.412 38.000 -0.332 0.000 1.030 56 I HN -0.142 nan 8.210 nan 0.000 0.398 57 V N -1.343 118.483 119.914 -0.147 0.000 2.343 57 V HA -0.261 3.859 4.120 0.000 0.000 0.247 57 V C 2.053 178.083 176.094 -0.106 0.000 1.051 57 V CA 2.064 64.287 62.300 -0.129 0.000 1.036 57 V CB -0.926 30.822 31.823 -0.125 0.000 0.654 57 V HN 0.364 nan 8.190 nan 0.000 0.451 58 D N 0.421 120.761 120.400 -0.100 0.000 2.104 58 D HA -0.206 4.434 4.640 0.000 0.000 0.194 58 D C 2.323 178.563 176.300 -0.101 0.000 0.994 58 D CA 2.110 56.057 54.000 -0.088 0.000 0.830 58 D CB -0.219 40.530 40.800 -0.085 0.000 0.959 58 D HN 0.515 nan 8.370 nan 0.000 0.452 59 R N 0.622 121.059 120.500 -0.105 0.000 2.094 59 R HA -0.184 4.156 4.340 0.000 0.000 0.239 59 R C 2.140 178.377 176.300 -0.105 0.000 1.137 59 R CA 1.490 57.529 56.100 -0.101 0.000 0.943 59 R CB 0.003 30.244 30.300 -0.098 0.000 0.850 59 R HN 0.086 nan 8.270 nan 0.000 0.433 60 Q N 0.058 119.798 119.800 -0.100 0.000 2.181 60 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 60 Q C 1.937 177.871 176.000 -0.109 0.000 0.980 60 Q CA 1.597 57.350 55.803 -0.083 0.000 0.862 60 Q CB -0.466 28.228 28.738 -0.074 0.000 0.905 60 Q HN 0.499 nan 8.270 nan 0.000 0.429 61 A N 0.341 123.081 122.820 -0.133 0.000 2.216 61 A HA 0.129 4.449 4.320 0.000 0.000 0.214 61 A C 2.004 179.304 177.584 -0.474 0.000 1.160 61 A CA 1.385 53.308 52.037 -0.189 0.000 0.725 61 A CB -0.253 18.683 19.000 -0.108 0.000 0.784 61 A HN 0.347 nan 8.150 nan 0.000 0.472 62 A N -0.936 121.666 122.820 -0.363 0.000 1.944 62 A HA 0.205 4.525 4.320 0.000 0.000 0.209 62 A C 1.522 178.929 177.584 -0.295 0.000 1.328 62 A CA 0.357 52.158 52.037 -0.394 0.000 0.693 62 A CB -0.048 18.843 19.000 -0.182 0.000 0.994 62 A HN 0.101 nan 8.150 nan 0.000 0.485 63 K N 1.171 121.496 120.400 -0.125 0.000 3.025 63 K HA 0.235 4.555 4.320 0.000 0.000 0.260 63 K C 0.993 177.628 176.600 0.059 0.000 1.023 63 K CA 0.667 56.947 56.287 -0.012 0.000 1.194 63 K CB -1.102 31.402 32.500 0.007 0.000 1.094 63 K HN 0.715 nan 8.250 nan 0.000 0.460 64 G N 0.608 109.496 108.800 0.147 0.000 2.588 64 G HA2 -0.400 3.560 3.960 0.000 0.000 0.273 64 G HA3 -0.400 3.560 3.960 0.000 0.000 0.273 64 G C 0.523 175.521 174.900 0.163 0.000 1.211 64 G CA 0.004 45.279 45.100 0.291 0.000 0.958 64 G HN 0.331 nan 8.290 nan 0.000 0.543 65 L N -1.333 119.955 121.223 0.108 0.000 4.204 65 L HA -0.323 4.017 4.340 0.000 0.000 0.053 65 L C 2.389 179.307 176.870 0.080 0.000 3.732 65 L CA 3.822 58.705 54.840 0.071 0.000 1.248 65 L CB -1.505 40.576 42.059 0.036 0.000 3.176 65 L HN 1.087 nan 8.230 nan 0.000 0.823 66 I N -1.125 119.480 120.570 0.058 0.000 2.141 66 I HA -0.028 4.142 4.170 0.000 0.000 0.236 66 I C 1.486 177.689 176.117 0.144 0.000 1.071 66 I CA 1.791 63.133 61.300 0.070 0.000 1.345 66 I CB -0.500 37.511 38.000 0.018 0.000 1.066 66 I HN 0.597 nan 8.210 nan 0.000 0.406 67 H N 0.986 120.064 119.070 0.013 0.000 1.483 67 H HA -0.250 4.306 4.556 0.000 0.000 0.099 67 H C 0.712 176.055 175.328 0.024 0.000 1.757 67 H CA 1.041 57.098 56.048 0.015 0.000 1.888 67 H CB -0.120 29.651 29.762 0.014 0.000 2.239 67 H HN 0.139 nan 8.280 nan 0.000 0.956 68 K N -1.437 119.219 120.400 0.427 0.000 1.903 68 K HA -0.210 4.110 4.320 0.000 0.000 0.489 68 K C 1.071 177.750 176.600 0.132 0.000 1.748 68 K CA 1.247 57.655 56.287 0.202 0.000 0.898 68 K CB -1.234 31.329 32.500 0.106 0.000 1.381 68 K HN 0.809 nan 8.250 nan 0.000 0.745 69 N N 1.580 120.335 118.700 0.092 0.000 2.515 69 N HA -0.052 4.688 4.740 0.000 0.000 0.191 69 N C 1.398 176.962 175.510 0.091 0.000 1.182 69 N CA 0.677 53.773 53.050 0.077 0.000 0.879 69 N CB 0.117 38.637 38.487 0.056 0.000 0.984 69 N HN 0.369 nan 8.380 nan 0.000 0.453 70 K N 1.792 122.258 120.400 0.110 0.000 1.965 70 K HA -0.116 4.204 4.320 0.000 0.000 0.218 70 K C 2.028 178.780 176.600 0.253 0.000 1.048 70 K CA 1.631 58.012 56.287 0.156 0.000 0.960 70 K CB -0.253 32.340 32.500 0.155 0.000 0.732 70 K HN 0.034 nan 8.250 nan 0.000 0.444 71 A N 0.988 123.921 122.820 0.188 0.000 1.903 71 A HA -0.249 4.071 4.320 0.000 0.000 0.219 71 A C 2.408 180.098 177.584 0.176 0.000 1.191 71 A CA 2.654 54.778 52.037 0.144 0.000 0.638 71 A CB -1.374 17.629 19.000 0.006 0.000 0.823 71 A HN 0.625 nan 8.150 nan 0.000 0.451 72 A N 0.617 123.506 122.820 0.115 0.000 1.927 72 A HA -0.277 4.043 4.320 0.000 0.000 0.220 72 A C 2.215 179.870 177.584 0.120 0.000 1.185 72 A CA 2.437 54.532 52.037 0.098 0.000 0.639 72 A CB -0.625 18.416 19.000 0.069 0.000 0.820 72 A HN 0.802 nan 8.150 nan 0.000 0.451 73 R N -1.733 118.836 120.500 0.115 0.000 2.115 73 R HA -0.105 4.235 4.340 0.000 0.000 0.226 73 R C 1.916 178.262 176.300 0.078 0.000 1.100 73 R CA 1.659 57.801 56.100 0.069 0.000 0.980 73 R CB -0.855 29.456 30.300 0.017 0.000 0.875 73 R HN 0.551 nan 8.270 nan 0.000 0.445 74 H N 1.061 120.173 119.070 0.069 0.000 2.289 74 H HA -0.115 4.441 4.556 0.000 0.000 0.294 74 H C 1.763 177.172 175.328 0.136 0.000 1.095 74 H CA 2.780 58.880 56.048 0.088 0.000 1.256 74 H CB 0.039 29.856 29.762 0.092 0.000 1.359 74 H HN 0.279 nan 8.280 nan 0.000 0.487 75 K N 0.183 120.780 120.400 0.328 0.000 1.969 75 K HA -0.169 4.151 4.320 0.000 0.000 0.216 75 K C 2.487 179.238 176.600 0.252 0.000 1.048 75 K CA 1.212 57.759 56.287 0.433 0.000 0.948 75 K CB -0.525 32.182 32.500 0.347 0.000 0.726 75 K HN 0.275 nan 8.250 nan 0.000 0.442 76 A N 2.470 125.391 122.820 0.169 0.000 1.916 76 A HA -0.411 3.909 4.320 0.000 0.000 0.224 76 A C 2.036 179.630 177.584 0.017 0.000 1.366 76 A CA 3.022 55.109 52.037 0.084 0.000 0.692 76 A CB -1.556 17.480 19.000 0.060 0.000 0.841 76 A HN 0.667 nan 8.150 nan 0.000 0.480 77 N N 0.192 118.896 118.700 0.006 0.000 2.084 77 N HA -0.108 4.632 4.740 0.000 0.000 0.190 77 N C 1.515 176.980 175.510 -0.075 0.000 1.030 77 N CA 1.901 54.932 53.050 -0.031 0.000 0.849 77 N CB -0.851 37.615 38.487 -0.035 0.000 1.012 77 N HN 0.507 nan 8.380 nan 0.000 0.423 78 L N -0.059 121.112 121.223 -0.087 0.000 2.021 78 L HA -0.233 4.107 4.340 0.000 0.000 0.215 78 L C 2.300 178.939 176.870 -0.385 0.000 1.074 78 L CA 1.957 56.672 54.840 -0.207 0.000 0.760 78 L CB -1.221 40.703 42.059 -0.225 0.000 0.889 78 L HN 0.366 nan 8.230 nan 0.000 0.433 79 T N -0.136 114.132 114.554 -0.478 0.000 2.665 79 T HA -0.253 4.097 4.350 0.000 0.000 0.268 79 T C 1.995 176.575 174.700 -0.199 0.000 1.035 79 T CA 1.478 63.333 62.100 -0.408 0.000 1.151 79 T CB -0.383 68.364 68.868 -0.201 0.000 0.862 79 T HN 0.500 nan 8.240 nan 0.000 0.438 80 A N 1.469 124.214 122.820 -0.126 0.000 1.986 80 A HA -0.202 4.118 4.320 0.000 0.000 0.220 80 A C 2.387 179.926 177.584 -0.075 0.000 1.171 80 A CA 1.405 53.397 52.037 -0.075 0.000 0.640 80 A CB -0.467 18.502 19.000 -0.051 0.000 0.811 80 A HN 0.420 nan 8.150 nan 0.000 0.451 81 Q N -0.403 119.341 119.800 -0.094 0.000 2.033 81 Q HA -0.104 4.236 4.340 0.000 0.000 0.196 81 Q C 2.103 178.056 176.000 -0.079 0.000 0.970 81 Q CA 1.575 57.336 55.803 -0.071 0.000 0.828 81 Q CB -0.715 27.987 28.738 -0.059 0.000 0.895 81 Q HN 0.936 nan 8.270 nan 0.000 0.440 82 I N -1.025 119.469 120.570 -0.126 0.000 3.164 82 I HA -0.117 4.053 4.170 0.000 0.000 0.278 82 I C 1.176 177.250 176.117 -0.072 0.000 1.320 82 I CA 1.070 62.306 61.300 -0.107 0.000 1.422 82 I CB -0.198 37.704 38.000 -0.164 0.000 1.066 82 I HN -0.047 nan 8.210 nan 0.000 0.503 83 N N 1.502 120.161 118.700 -0.068 0.000 2.607 83 N HA 0.046 4.786 4.740 0.000 0.000 0.207 83 N C 1.209 176.700 175.510 -0.031 0.000 1.040 83 N CA 0.510 53.535 53.050 -0.042 0.000 0.947 83 N CB -0.131 38.331 38.487 -0.041 0.000 1.293 83 N HN 0.183 nan 8.380 nan 0.000 0.446 84 K N 2.197 122.578 120.400 -0.032 0.000 2.699 84 K HA 0.091 4.411 4.320 0.000 0.000 0.205 84 K C 0.824 177.412 176.600 -0.019 0.000 1.008 84 K CA 0.023 56.297 56.287 -0.023 0.000 1.100 84 K CB -0.733 31.755 32.500 -0.022 0.000 0.878 84 K HN 0.349 nan 8.250 nan 0.000 0.496 85 L N -3.834 117.376 121.223 -0.022 0.000 2.693 85 L HA 0.759 5.099 4.340 0.000 0.000 0.253 85 L C 0.294 177.155 176.870 -0.014 0.000 1.155 85 L CA -1.151 53.679 54.840 -0.018 0.000 1.026 85 L CB 0.298 42.344 42.059 -0.022 0.000 1.817 85 L HN -0.109 nan 8.230 nan 0.000 0.556 86 A N 0.000 122.812 122.820 -0.013 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 86 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486