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 2qow_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 0.001 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 0.001 0.000 1.341 3 I N 1.365 121.936 120.570 0.001 0.000 2.464 3 I HA 0.510 4.680 4.170 -0.000 0.000 0.277 3 I C -0.704 175.413 176.117 0.001 0.000 1.040 3 I CA -0.419 60.882 61.300 0.001 0.000 1.153 3 I CB 1.390 39.390 38.000 0.001 0.000 1.274 3 I HN 0.309 nan 8.210 nan 0.000 0.469 4 K N 2.888 123.289 120.400 0.001 0.000 2.712 4 K HA 0.084 4.404 4.320 -0.000 0.000 0.274 4 K C 0.653 177.254 176.600 0.000 0.000 1.025 4 K CA 0.096 56.383 56.287 0.000 0.000 0.904 4 K CB 1.842 34.342 32.500 0.000 0.000 1.392 4 K HN 0.518 nan 8.250 nan 0.000 0.392 5 S N 1.368 117.068 115.700 -0.000 0.000 2.428 5 S HA -0.243 4.227 4.470 -0.000 0.000 0.240 5 S C 1.705 176.305 174.600 -0.000 0.000 1.036 5 S CA 1.977 60.176 58.200 -0.000 0.000 1.009 5 S CB -0.288 62.911 63.200 -0.001 0.000 0.803 5 S HN 0.645 nan 8.310 nan 0.000 0.486 6 A N 2.226 125.046 122.820 -0.000 0.000 2.084 6 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 6 A C 2.113 179.697 177.584 0.000 0.000 1.161 6 A CA 1.835 53.872 52.037 0.000 0.000 0.653 6 A CB -0.898 18.102 19.000 0.001 0.000 0.802 6 A HN 0.641 nan 8.150 nan 0.000 0.457 7 K N 0.453 120.853 120.400 0.001 0.000 2.077 7 K HA -0.278 4.042 4.320 -0.000 0.000 0.213 7 K C 2.089 178.690 176.600 0.001 0.000 1.051 7 K CA 2.186 58.474 56.287 0.001 0.000 0.929 7 K CB -0.320 32.180 32.500 0.001 0.000 0.715 7 K HN 0.587 nan 8.250 nan 0.000 0.451 8 K N 0.530 120.930 120.400 -0.000 0.000 2.020 8 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 8 K C 2.284 178.883 176.600 -0.001 0.000 1.050 8 K CA 1.885 58.172 56.287 -0.001 0.000 0.929 8 K CB -0.198 32.300 32.500 -0.002 0.000 0.714 8 K HN -0.023 nan 8.250 nan 0.000 0.443 9 R N 0.460 120.959 120.500 -0.001 0.000 2.119 9 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 9 R C 2.085 178.386 176.300 0.001 0.000 1.146 9 R CA 1.926 58.026 56.100 -0.001 0.000 0.962 9 R CB -0.847 29.453 30.300 -0.000 0.000 0.863 9 R HN 0.417 nan 8.270 nan 0.000 0.442 10 A N -0.012 122.809 122.820 0.002 0.000 1.933 10 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 10 A C 2.190 179.776 177.584 0.004 0.000 1.175 10 A CA 1.782 53.821 52.037 0.003 0.000 0.628 10 A CB -0.589 18.413 19.000 0.003 0.000 0.814 10 A HN 0.374 nan 8.150 nan 0.000 0.444 11 I N -1.321 119.250 120.570 0.003 0.000 2.233 11 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 11 I C 2.683 178.802 176.117 0.002 0.000 1.093 11 I CA 1.479 62.781 61.300 0.003 0.000 1.380 11 I CB -0.594 37.407 38.000 0.002 0.000 1.067 11 I HN 0.371 nan 8.210 nan 0.000 0.413 12 Q N 0.860 120.659 119.800 -0.001 0.000 2.045 12 Q HA -0.285 4.055 4.340 -0.000 0.000 0.206 12 Q C 2.451 178.449 176.000 -0.003 0.000 0.991 12 Q CA 2.793 58.593 55.803 -0.005 0.000 0.851 12 Q CB -0.167 28.567 28.738 -0.007 0.000 0.911 12 Q HN 0.497 nan 8.270 nan 0.000 0.418 13 S N -0.236 115.465 115.700 0.002 0.000 2.383 13 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 13 S C 1.869 176.477 174.600 0.013 0.000 1.030 13 S CA 1.426 59.630 58.200 0.007 0.000 1.002 13 S CB -0.354 62.850 63.200 0.008 0.000 0.829 13 S HN 0.383 nan 8.310 nan 0.000 0.467 14 E N 1.562 121.769 120.200 0.012 0.000 2.038 14 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 14 E C 2.115 178.729 176.600 0.023 0.000 1.000 14 E CA 1.164 57.574 56.400 0.016 0.000 0.803 14 E CB -0.361 29.346 29.700 0.013 0.000 0.750 14 E HN 0.379 nan 8.360 nan 0.000 0.448 15 K N 0.259 120.670 120.400 0.017 0.000 2.089 15 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 15 K C 2.017 178.641 176.600 0.041 0.000 1.048 15 K CA 1.286 57.586 56.287 0.021 0.000 0.926 15 K CB -0.598 31.904 32.500 0.002 0.000 0.714 15 K HN 0.185 nan 8.250 nan 0.000 0.448 16 A N 1.446 124.284 122.820 0.029 0.000 1.930 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 16 A C 2.219 179.861 177.584 0.096 0.000 1.175 16 A CA 1.137 53.208 52.037 0.055 0.000 0.627 16 A CB -0.371 18.644 19.000 0.026 0.000 0.815 16 A HN 0.153 nan 8.150 nan 0.000 0.443 17 R N 0.538 121.075 120.500 0.061 0.000 2.094 17 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 17 R C 1.939 178.275 176.300 0.059 0.000 1.137 17 R CA 2.312 58.444 56.100 0.053 0.000 0.943 17 R CB -0.486 29.835 30.300 0.035 0.000 0.850 17 R HN 0.629 nan 8.270 nan 0.000 0.433 18 K N -0.887 119.550 120.400 0.063 0.000 2.002 18 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 18 K C 2.269 178.911 176.600 0.070 0.000 1.048 18 K CA 1.521 57.842 56.287 0.056 0.000 0.930 18 K CB -0.632 31.901 32.500 0.054 0.000 0.714 18 K HN 0.406 nan 8.250 nan 0.000 0.438 19 H N 1.505 120.582 119.070 0.011 0.000 2.265 19 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 19 H C 1.762 177.098 175.328 0.014 0.000 1.084 19 H CA 2.065 58.119 56.048 0.011 0.000 1.261 19 H CB -0.013 29.754 29.762 0.008 0.000 1.360 19 H HN 0.119 nan 8.280 nan 0.000 0.487 20 N N 0.563 119.344 118.700 0.135 0.000 2.061 20 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 20 N C 2.162 177.666 175.510 -0.011 0.000 1.030 20 N CA 1.744 54.833 53.050 0.064 0.000 0.856 20 N CB -0.774 37.774 38.487 0.101 0.000 1.023 20 N HN 0.492 nan 8.380 nan 0.000 0.424 21 A N 0.561 123.384 122.820 0.006 0.000 1.881 21 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 21 A C 2.388 179.961 177.584 -0.019 0.000 1.215 21 A CA 3.136 55.174 52.037 0.001 0.000 0.648 21 A CB -1.471 17.534 19.000 0.008 0.000 0.832 21 A HN 0.524 nan 8.150 nan 0.000 0.455 22 S N -0.166 115.505 115.700 -0.048 0.000 2.370 22 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 22 S C 1.993 176.560 174.600 -0.054 0.000 1.033 22 S CA 1.436 59.604 58.200 -0.053 0.000 1.011 22 S CB -0.552 62.598 63.200 -0.084 0.000 0.852 22 S HN 0.580 nan 8.310 nan 0.000 0.457 23 R N 1.935 122.371 120.500 -0.107 0.000 2.082 23 R HA 0.052 4.392 4.340 -0.000 0.000 0.234 23 R C 2.570 178.866 176.300 -0.006 0.000 1.136 23 R CA 1.611 57.666 56.100 -0.075 0.000 0.935 23 R CB -1.165 29.075 30.300 -0.099 0.000 0.842 23 R HN 0.523 nan 8.270 nan 0.000 0.430 24 R N 0.641 121.143 120.500 0.004 0.000 2.094 24 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 24 R C 2.555 178.883 176.300 0.046 0.000 1.137 24 R CA 2.078 58.197 56.100 0.032 0.000 0.943 24 R CB -0.392 29.926 30.300 0.030 0.000 0.850 24 R HN 0.214 nan 8.270 nan 0.000 0.433 25 S N 0.833 116.554 115.700 0.034 0.000 2.359 25 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 25 S C 1.844 176.489 174.600 0.075 0.000 1.039 25 S CA 1.478 59.703 58.200 0.042 0.000 1.042 25 S CB -0.284 62.930 63.200 0.024 0.000 0.915 25 S HN 0.304 nan 8.310 nan 0.000 0.439 26 M N 1.465 121.117 119.600 0.087 0.000 2.065 26 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 26 M C 2.165 178.621 176.300 0.261 0.000 1.069 26 M CA 1.801 57.207 55.300 0.176 0.000 1.110 26 M CB -0.898 31.781 32.600 0.132 0.000 1.328 26 M HN 0.430 nan 8.290 nan 0.000 0.405 27 M N -0.028 119.660 119.600 0.148 0.000 2.065 27 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 27 M C 2.127 178.539 176.300 0.186 0.000 1.069 27 M CA 1.856 57.239 55.300 0.140 0.000 1.110 27 M CB -0.376 32.276 32.600 0.088 0.000 1.328 27 M HN 0.274 nan 8.290 nan 0.000 0.405 28 R N -0.065 120.520 120.500 0.142 0.000 2.070 28 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 28 R C 2.279 178.645 176.300 0.110 0.000 1.137 28 R CA 2.288 58.457 56.100 0.114 0.000 0.945 28 R CB -1.421 28.925 30.300 0.076 0.000 0.845 28 R HN 0.641 nan 8.270 nan 0.000 0.430 29 T N -0.363 114.251 114.554 0.100 0.000 2.653 29 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 29 T C 1.887 176.595 174.700 0.013 0.000 1.035 29 T CA 1.574 63.690 62.100 0.027 0.000 1.154 29 T CB -0.679 68.166 68.868 -0.039 0.000 0.862 29 T HN 0.099 nan 8.240 nan 0.000 0.441 30 F N 1.460 121.429 119.950 0.033 0.000 2.171 30 F HA 0.170 4.697 4.527 0.000 0.000 0.300 30 F C 2.355 178.185 175.800 0.050 0.000 1.090 30 F CA 0.705 58.728 58.000 0.038 0.000 1.293 30 F CB -0.491 38.530 39.000 0.034 0.000 1.013 30 F HN 0.148 nan 8.300 nan 0.000 0.486 31 I N -0.215 120.490 120.570 0.225 0.000 2.286 31 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 31 I C 2.125 178.303 176.117 0.102 0.000 1.115 31 I CA 1.306 62.685 61.300 0.131 0.000 1.392 31 I CB -0.517 37.508 38.000 0.041 0.000 1.065 31 I HN 0.092 nan 8.210 nan 0.000 0.418 32 K N 1.254 121.714 120.400 0.100 0.000 2.057 32 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 32 K C 2.059 178.788 176.600 0.215 0.000 1.049 32 K CA 1.318 57.704 56.287 0.166 0.000 0.931 32 K CB -0.167 32.403 32.500 0.118 0.000 0.714 32 K HN 0.273 nan 8.250 nan 0.000 0.440 33 K N 0.694 121.151 120.400 0.095 0.000 2.113 33 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 33 K C 2.062 178.679 176.600 0.028 0.000 1.047 33 K CA 1.572 57.879 56.287 0.033 0.000 0.928 33 K CB -0.320 32.184 32.500 0.007 0.000 0.716 33 K HN -0.021 nan 8.250 nan 0.000 0.446 34 V N 1.069 121.033 119.914 0.084 0.000 2.287 34 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 34 V C 2.238 178.354 176.094 0.037 0.000 1.053 34 V CA 2.054 64.397 62.300 0.071 0.000 1.027 34 V CB -0.855 31.027 31.823 0.099 0.000 0.646 34 V HN 0.334 nan 8.190 nan 0.000 0.447 35 Y N 2.119 122.407 120.300 -0.019 0.000 2.128 35 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 35 Y C 2.371 178.258 175.900 -0.021 0.000 1.154 35 Y CA 1.703 59.785 58.100 -0.029 0.000 1.149 35 Y CB -0.984 37.454 38.460 -0.036 0.000 0.976 35 Y HN 0.098 nan 8.280 nan 0.000 0.505 36 A N 1.518 123.846 122.820 -0.819 0.000 1.883 36 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 36 A C 2.548 179.901 177.584 -0.385 0.000 1.186 36 A CA 2.540 54.092 52.037 -0.807 0.000 0.624 36 A CB -1.688 17.061 19.000 -0.418 0.000 0.822 36 A HN 0.795 nan 8.150 nan 0.000 0.444 37 A N -0.264 122.430 122.820 -0.210 0.000 1.883 37 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 37 A C 2.073 179.591 177.584 -0.109 0.000 1.186 37 A CA 1.798 53.765 52.037 -0.117 0.000 0.624 37 A CB -0.495 18.474 19.000 -0.051 0.000 0.822 37 A HN 0.420 nan 8.150 nan 0.000 0.444 38 I N -0.182 120.324 120.570 -0.106 0.000 2.233 38 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 38 I C 2.528 178.594 176.117 -0.084 0.000 1.093 38 I CA 1.542 62.800 61.300 -0.071 0.000 1.380 38 I CB -1.204 36.773 38.000 -0.037 0.000 1.067 38 I HN 0.513 nan 8.210 nan 0.000 0.413 39 E N 1.428 121.540 120.200 -0.147 0.000 2.110 39 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 39 E C 1.901 178.430 176.600 -0.119 0.000 0.988 39 E CA 1.602 57.926 56.400 -0.125 0.000 0.804 39 E CB 0.214 29.774 29.700 -0.233 0.000 0.745 39 E HN 0.390 nan 8.360 nan 0.000 0.458 40 A N 0.247 122.972 122.820 -0.159 0.000 2.275 40 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 40 A C 0.922 178.462 177.584 -0.073 0.000 1.201 40 A CA 0.906 52.877 52.037 -0.109 0.000 0.843 40 A CB -0.136 18.788 19.000 -0.126 0.000 0.873 40 A HN 0.331 nan 8.150 nan 0.000 0.492 41 G N -0.474 108.284 108.800 -0.069 0.000 3.396 41 G HA2 0.108 4.068 3.960 -0.000 0.000 0.682 41 G HA3 0.108 4.068 3.960 -0.000 0.000 0.682 41 G C -0.774 174.101 174.900 -0.041 0.000 0.924 41 G CA 0.099 45.172 45.100 -0.046 0.000 0.770 41 G HN 0.631 nan 8.290 nan 0.000 0.484 42 D N 2.563 122.943 120.400 -0.033 0.000 2.732 42 D HA 0.015 4.654 4.640 -0.000 0.000 0.203 42 D C 1.639 177.932 176.300 -0.012 0.000 1.342 42 D CA 0.018 54.004 54.000 -0.023 0.000 1.190 42 D CB -0.101 40.682 40.800 -0.029 0.000 1.406 42 D HN 0.542 nan 8.370 nan 0.000 0.597 43 K N 0.699 121.095 120.400 -0.007 0.000 2.173 43 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 43 K C 1.363 177.970 176.600 0.012 0.000 1.046 43 K CA 1.392 57.680 56.287 0.001 0.000 0.929 43 K CB -0.536 31.965 32.500 0.002 0.000 0.720 43 K HN 0.230 nan 8.250 nan 0.000 0.453 44 A N 1.953 124.779 122.820 0.010 0.000 1.831 44 A HA 0.215 4.535 4.320 -0.000 0.000 0.213 44 A C 2.645 180.244 177.584 0.027 0.000 1.223 44 A CA 1.877 53.925 52.037 0.019 0.000 0.604 44 A CB -1.116 17.892 19.000 0.012 0.000 0.878 44 A HN 0.417 nan 8.150 nan 0.000 0.450 45 A N 0.017 122.846 122.820 0.015 0.000 1.940 45 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 45 A C 2.457 180.063 177.584 0.038 0.000 1.190 45 A CA 2.843 54.891 52.037 0.018 0.000 0.647 45 A CB -1.284 17.712 19.000 -0.005 0.000 0.821 45 A HN 1.199 nan 8.150 nan 0.000 0.457 46 A N -1.432 121.406 122.820 0.030 0.000 1.836 46 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 46 A C 2.099 179.750 177.584 0.112 0.000 1.214 46 A CA 1.860 53.924 52.037 0.044 0.000 0.636 46 A CB -0.855 18.151 19.000 0.010 0.000 0.847 46 A HN 0.481 nan 8.150 nan 0.000 0.451 47 Q N -0.244 119.624 119.800 0.112 0.000 2.082 47 Q HA -0.290 4.050 4.340 -0.000 0.000 0.211 47 Q C 2.114 178.220 176.000 0.177 0.000 1.002 47 Q CA 2.515 58.430 55.803 0.187 0.000 0.868 47 Q CB -0.503 28.310 28.738 0.124 0.000 0.931 47 Q HN 0.750 nan 8.270 nan 0.000 0.414 48 K N 0.632 121.095 120.400 0.105 0.000 2.015 48 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 48 K C 1.845 178.503 176.600 0.096 0.000 1.052 48 K CA 2.226 58.560 56.287 0.078 0.000 0.937 48 K CB -0.846 31.686 32.500 0.054 0.000 0.719 48 K HN 0.116 nan 8.250 nan 0.000 0.446 49 A N -0.089 122.802 122.820 0.118 0.000 2.015 49 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 49 A C 2.184 179.892 177.584 0.207 0.000 1.163 49 A CA 1.209 53.332 52.037 0.144 0.000 0.646 49 A CB -0.860 18.213 19.000 0.121 0.000 0.806 49 A HN 0.547 nan 8.150 nan 0.000 0.448 50 F N 2.327 122.304 119.950 0.045 0.000 1.988 50 F HA -0.345 4.182 4.527 -0.000 0.000 0.296 50 F C 2.138 177.961 175.800 0.038 0.000 1.178 50 F CA 2.112 60.138 58.000 0.042 0.000 1.174 50 F CB -0.342 38.676 39.000 0.031 0.000 0.963 50 F HN 0.427 nan 8.300 nan 0.000 0.489 51 N N 0.546 119.038 118.700 -0.348 0.000 2.417 51 N HA -0.263 4.477 4.740 -0.000 0.000 0.187 51 N C 1.481 176.870 175.510 -0.202 0.000 1.027 51 N CA 1.290 54.072 53.050 -0.447 0.000 0.891 51 N CB -0.902 37.422 38.487 -0.271 0.000 0.956 51 N HN 0.624 nan 8.380 nan 0.000 0.442 52 E N 1.045 121.207 120.200 -0.064 0.000 2.204 52 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 52 E C 1.369 177.940 176.600 -0.047 0.000 0.989 52 E CA 1.491 57.888 56.400 -0.005 0.000 0.824 52 E CB -0.018 29.742 29.700 0.100 0.000 0.756 52 E HN 0.716 nan 8.360 nan 0.000 0.477 53 M N -1.213 118.368 119.600 -0.031 0.000 2.304 53 M HA 0.202 4.682 4.480 -0.000 0.000 0.281 53 M C 2.007 178.261 176.300 -0.077 0.000 1.014 53 M CA 0.244 55.511 55.300 -0.056 0.000 1.054 53 M CB 0.226 32.884 32.600 0.098 0.000 1.551 53 M HN -0.133 nan 8.290 nan 0.000 0.548 54 Q N 2.483 122.185 119.800 -0.163 0.000 2.103 54 Q HA -0.172 4.168 4.340 -0.000 0.000 0.213 54 Q C -0.753 175.173 176.000 -0.123 0.000 1.008 54 Q CA 2.907 58.581 55.803 -0.215 0.000 0.879 54 Q CB -1.199 27.235 28.738 -0.506 0.000 0.946 54 Q HN 0.451 nan 8.270 nan 0.000 0.413 55 P HA -0.109 nan 4.420 nan 0.000 0.218 55 P C 1.392 178.632 177.300 -0.099 0.000 1.152 55 P CA 1.197 64.233 63.100 -0.107 0.000 0.826 55 P CB -0.186 31.445 31.700 -0.115 0.000 0.790 56 I N 0.650 121.141 120.570 -0.132 0.000 2.118 56 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 56 I C 2.718 178.793 176.117 -0.069 0.000 1.070 56 I CA 1.910 63.122 61.300 -0.147 0.000 1.327 56 I CB -1.333 36.515 38.000 -0.253 0.000 1.034 56 I HN -0.132 nan 8.210 nan 0.000 0.405 57 V N -1.039 118.864 119.914 -0.019 0.000 2.261 57 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 57 V C 2.111 178.211 176.094 0.010 0.000 1.047 57 V CA 2.024 64.343 62.300 0.032 0.000 1.015 57 V CB -1.000 30.885 31.823 0.103 0.000 0.642 57 V HN 0.333 nan 8.190 nan 0.000 0.446 58 D N 0.479 120.879 120.400 -0.001 0.000 2.137 58 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 58 D C 2.300 178.578 176.300 -0.036 0.000 0.998 58 D CA 2.586 56.580 54.000 -0.010 0.000 0.839 58 D CB -0.341 40.447 40.800 -0.020 0.000 0.962 58 D HN 0.523 nan 8.370 nan 0.000 0.446 59 R N 0.589 121.060 120.500 -0.048 0.000 2.103 59 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 59 R C 2.188 178.456 176.300 -0.053 0.000 1.132 59 R CA 1.677 57.743 56.100 -0.057 0.000 0.925 59 R CB -0.214 30.050 30.300 -0.059 0.000 0.842 59 R HN 0.107 nan 8.270 nan 0.000 0.430 60 Q N -0.143 119.634 119.800 -0.039 0.000 2.173 60 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 60 Q C 1.958 177.947 176.000 -0.019 0.000 0.989 60 Q CA 2.078 57.867 55.803 -0.022 0.000 0.872 60 Q CB -0.365 28.367 28.738 -0.010 0.000 0.909 60 Q HN 0.562 nan 8.270 nan 0.000 0.420 61 A N 0.449 123.256 122.820 -0.021 0.000 1.878 61 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 61 A C 2.283 179.797 177.584 -0.117 0.000 1.192 61 A CA 1.311 53.341 52.037 -0.010 0.000 0.619 61 A CB -0.672 18.346 19.000 0.030 0.000 0.837 61 A HN 0.332 nan 8.150 nan 0.000 0.446 62 A N -0.990 121.722 122.820 -0.180 0.000 2.139 62 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 62 A C 1.338 178.699 177.584 -0.372 0.000 1.159 62 A CA 1.554 53.365 52.037 -0.377 0.000 0.662 62 A CB -0.187 18.694 19.000 -0.197 0.000 0.796 62 A HN 0.193 nan 8.150 nan 0.000 0.463 63 K N -0.123 120.162 120.400 -0.192 0.000 3.135 63 K HA 0.396 4.716 4.320 -0.000 0.000 0.210 63 K C 0.599 177.166 176.600 -0.054 0.000 1.176 63 K CA 0.512 56.731 56.287 -0.114 0.000 1.064 63 K CB -0.476 31.989 32.500 -0.059 0.000 1.009 63 K HN 0.677 nan 8.250 nan 0.000 0.472 64 G N 0.662 109.431 108.800 -0.050 0.000 2.741 64 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.222 64 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.222 64 G C 0.259 175.183 174.900 0.040 0.000 1.364 64 G CA -0.228 44.890 45.100 0.030 0.000 0.866 64 G HN 0.457 nan 8.290 nan 0.000 0.555 65 L N -3.161 118.091 121.223 0.049 0.000 5.121 65 L HA -0.278 4.062 4.340 -0.000 0.000 0.402 65 L C 1.196 178.093 176.870 0.045 0.000 0.826 65 L CA 3.862 58.729 54.840 0.045 0.000 2.021 65 L CB -1.486 40.599 42.059 0.043 0.000 1.272 65 L HN 1.522 nan 8.230 nan 0.000 0.617 66 I N -4.396 116.208 120.570 0.057 0.000 3.269 66 I HA 0.333 4.503 4.170 -0.000 0.000 0.274 66 I C 1.380 177.567 176.117 0.116 0.000 1.013 66 I CA 0.449 61.782 61.300 0.054 0.000 1.966 66 I CB -0.546 37.473 38.000 0.033 0.000 1.717 66 I HN 0.339 nan 8.210 nan 0.000 0.421 67 H N 2.519 121.579 119.070 -0.016 0.000 1.452 67 H HA -0.229 4.327 4.556 0.000 0.000 0.090 67 H C 0.152 175.466 175.328 -0.024 0.000 2.811 67 H CA 1.211 57.250 56.048 -0.015 0.000 1.901 67 H CB -0.409 29.348 29.762 -0.009 0.000 2.257 67 H HN 0.307 nan 8.280 nan 0.000 0.961 68 K N -1.906 118.422 120.400 -0.120 0.000 1.903 68 K HA -0.201 4.119 4.320 -0.000 0.000 0.489 68 K C 1.405 177.982 176.600 -0.039 0.000 1.748 68 K CA 1.376 57.557 56.287 -0.176 0.000 0.898 68 K CB -1.486 30.940 32.500 -0.123 0.000 1.381 68 K HN 0.820 nan 8.250 nan 0.000 0.745 69 N N 1.469 120.139 118.700 -0.050 0.000 2.457 69 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 69 N C 1.563 177.047 175.510 -0.044 0.000 1.050 69 N CA 1.126 54.160 53.050 -0.028 0.000 0.906 69 N CB -0.055 38.415 38.487 -0.028 0.000 0.968 69 N HN 0.447 nan 8.380 nan 0.000 0.445 70 K N 1.754 122.112 120.400 -0.070 0.000 1.977 70 K HA -0.255 4.065 4.320 -0.000 0.000 0.231 70 K C 2.038 178.497 176.600 -0.236 0.000 1.040 70 K CA 2.328 58.524 56.287 -0.151 0.000 1.029 70 K CB -0.431 31.989 32.500 -0.133 0.000 0.737 70 K HN 0.060 nan 8.250 nan 0.000 0.446 71 A N 0.620 123.338 122.820 -0.169 0.000 1.940 71 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 71 A C 2.399 179.983 177.584 -0.000 0.000 1.190 71 A CA 2.830 54.806 52.037 -0.102 0.000 0.647 71 A CB -1.342 17.662 19.000 0.007 0.000 0.821 71 A HN 0.678 nan 8.150 nan 0.000 0.457 72 A N 0.607 123.436 122.820 0.014 0.000 1.892 72 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 72 A C 2.218 179.841 177.584 0.065 0.000 1.188 72 A CA 2.328 54.398 52.037 0.054 0.000 0.631 72 A CB -0.636 18.388 19.000 0.039 0.000 0.822 72 A HN 0.793 nan 8.150 nan 0.000 0.447 73 R N -1.069 119.445 120.500 0.023 0.000 2.091 73 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 73 R C 1.982 178.360 176.300 0.130 0.000 1.136 73 R CA 1.893 58.021 56.100 0.047 0.000 0.959 73 R CB -1.079 29.229 30.300 0.014 0.000 0.856 73 R HN 0.727 nan 8.270 nan 0.000 0.437 74 H N 0.843 119.942 119.070 0.048 0.000 2.252 74 H HA -0.141 4.415 4.556 0.000 0.000 0.292 74 H C 2.049 177.409 175.328 0.054 0.000 1.082 74 H CA 2.016 58.095 56.048 0.052 0.000 1.229 74 H CB 0.010 29.819 29.762 0.077 0.000 1.353 74 H HN 0.268 nan 8.280 nan 0.000 0.488 75 K N 0.668 121.232 120.400 0.273 0.000 2.015 75 K HA -0.244 4.076 4.320 -0.000 0.000 0.216 75 K C 2.486 179.121 176.600 0.058 0.000 1.052 75 K CA 1.270 57.726 56.287 0.283 0.000 0.937 75 K CB -0.367 32.358 32.500 0.376 0.000 0.719 75 K HN 0.254 nan 8.250 nan 0.000 0.446 76 A N 2.661 125.530 122.820 0.083 0.000 1.859 76 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 76 A C 1.999 179.562 177.584 -0.035 0.000 1.242 76 A CA 2.789 54.843 52.037 0.028 0.000 0.661 76 A CB -1.435 17.590 19.000 0.041 0.000 0.842 76 A HN 0.633 nan 8.150 nan 0.000 0.455 77 N N 0.539 119.231 118.700 -0.013 0.000 2.137 77 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 77 N C 1.416 176.868 175.510 -0.097 0.000 1.017 77 N CA 2.040 55.069 53.050 -0.034 0.000 0.859 77 N CB -0.881 37.607 38.487 0.002 0.000 1.002 77 N HN 0.545 nan 8.380 nan 0.000 0.428 78 L N 0.005 121.133 121.223 -0.159 0.000 1.978 78 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 78 L C 2.366 179.022 176.870 -0.357 0.000 1.075 78 L CA 2.183 56.850 54.840 -0.288 0.000 0.767 78 L CB -1.353 40.415 42.059 -0.486 0.000 0.890 78 L HN 0.355 nan 8.230 nan 0.000 0.434 79 T N -0.080 114.196 114.554 -0.463 0.000 2.607 79 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 79 T C 1.962 176.569 174.700 -0.156 0.000 1.049 79 T CA 1.500 63.406 62.100 -0.323 0.000 1.162 79 T CB -0.619 68.128 68.868 -0.201 0.000 0.863 79 T HN 0.472 nan 8.240 nan 0.000 0.424 80 A N 1.288 124.042 122.820 -0.110 0.000 1.986 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 80 A C 2.419 179.967 177.584 -0.060 0.000 1.171 80 A CA 1.384 53.383 52.037 -0.063 0.000 0.640 80 A CB -0.548 18.427 19.000 -0.043 0.000 0.811 80 A HN 0.378 nan 8.150 nan 0.000 0.451 81 Q N -0.664 119.089 119.800 -0.079 0.000 2.137 81 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 81 Q C 2.074 178.039 176.000 -0.059 0.000 0.960 81 Q CA 1.593 57.361 55.803 -0.060 0.000 0.847 81 Q CB -0.386 28.316 28.738 -0.059 0.000 0.915 81 Q HN 0.942 nan 8.270 nan 0.000 0.448 82 I N -2.008 118.511 120.570 -0.086 0.000 3.251 82 I HA 0.009 4.179 4.170 -0.000 0.000 0.277 82 I C 1.321 177.414 176.117 -0.040 0.000 1.268 82 I CA 0.942 62.204 61.300 -0.063 0.000 1.449 82 I CB -0.111 37.842 38.000 -0.078 0.000 1.083 82 I HN -0.111 nan 8.210 nan 0.000 0.464 83 N N 1.280 119.955 118.700 -0.043 0.000 2.387 83 N HA 0.031 4.771 4.740 -0.000 0.000 0.176 83 N C 0.792 176.291 175.510 -0.019 0.000 1.022 83 N CA 0.547 53.582 53.050 -0.025 0.000 0.883 83 N CB 0.004 38.477 38.487 -0.024 0.000 1.019 83 N HN 0.254 nan 8.380 nan 0.000 0.435 84 K N 1.940 122.326 120.400 -0.022 0.000 3.225 84 K HA 0.087 4.407 4.320 -0.000 0.000 0.282 84 K C 1.120 177.712 176.600 -0.014 0.000 1.060 84 K CA 0.063 56.341 56.287 -0.016 0.000 1.186 84 K CB -0.371 32.120 32.500 -0.016 0.000 1.214 84 K HN 0.416 nan 8.250 nan 0.000 0.428 85 L N -5.768 115.447 121.223 -0.013 0.000 1.326 85 L HA 0.367 4.707 4.340 -0.000 0.000 0.115 85 L C -0.201 176.663 176.870 -0.010 0.000 1.379 85 L CA -0.139 54.694 54.840 -0.012 0.000 1.199 85 L CB 0.133 42.184 42.059 -0.015 0.000 2.485 85 L HN -0.081 nan 8.230 nan 0.000 0.472 86 A N 0.000 122.813 122.820 -0.011 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 86 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486