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 1trr_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.036 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 Q N 0.474 120.247 119.800 -0.045 0.000 2.842 3 Q HA 0.466 4.806 4.340 -0.000 0.000 0.323 3 Q C 0.041 176.005 176.000 -0.061 0.000 1.111 3 Q CA -0.265 55.511 55.803 -0.044 0.000 1.047 3 Q CB 0.915 29.632 28.738 -0.035 0.000 1.280 3 Q HN 0.520 nan 8.270 nan 0.000 0.475 4 Q N 0.588 120.348 119.800 -0.067 0.000 2.470 4 Q HA -0.176 4.164 4.340 -0.000 0.000 0.294 4 Q C -0.779 175.133 176.000 -0.147 0.000 1.356 4 Q CA 0.697 56.448 55.803 -0.086 0.000 0.805 4 Q CB -2.018 26.679 28.738 -0.068 0.000 1.157 4 Q HN 0.636 nan 8.270 nan 0.000 0.431 5 S N -0.217 115.378 115.700 -0.174 0.000 3.723 5 S HA -0.010 4.460 4.470 -0.000 0.000 0.440 5 S C -1.062 173.180 174.600 -0.596 0.000 0.901 5 S CA -0.032 57.975 58.200 -0.321 0.000 1.831 5 S CB 0.284 63.321 63.200 -0.272 0.000 1.036 5 S HN 0.506 nan 8.310 nan 0.000 0.614 6 P HA 0.190 nan 4.420 nan 0.000 0.244 6 P C 0.196 177.172 177.300 -0.539 0.000 1.191 6 P CA 0.130 62.943 63.100 -0.478 0.000 0.829 6 P CB -0.227 31.350 31.700 -0.205 0.000 1.008 7 Y N -1.253 119.036 120.300 -0.018 0.000 4.899 7 Y HA -0.243 4.307 4.550 0.000 0.000 0.241 7 Y C 0.550 176.439 175.900 -0.018 0.000 0.976 7 Y CA 0.208 58.295 58.100 -0.022 0.000 1.952 7 Y CB -3.433 35.015 38.460 -0.020 0.000 1.496 7 Y HN 0.112 nan 8.280 nan 0.000 0.545 8 S N 0.574 116.282 115.700 0.014 0.000 2.589 8 S HA 0.456 4.926 4.470 -0.000 0.000 0.306 8 S C 1.504 176.115 174.600 0.020 0.000 1.221 8 S CA -0.035 58.172 58.200 0.011 0.000 1.159 8 S CB 1.426 64.609 63.200 -0.029 0.000 0.990 8 S HN 0.664 nan 8.310 nan 0.000 0.514 9 A N 4.716 127.553 122.820 0.029 0.000 1.997 9 A HA -0.004 4.316 4.320 -0.000 0.000 0.221 9 A C 2.372 179.965 177.584 0.014 0.000 1.172 9 A CA 1.982 54.030 52.037 0.020 0.000 0.645 9 A CB -1.628 17.383 19.000 0.018 0.000 0.813 9 A HN 1.532 nan 8.150 nan 0.000 0.454 10 A N -1.270 121.558 122.820 0.012 0.000 2.371 10 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 10 A C 1.846 179.438 177.584 0.014 0.000 1.456 10 A CA 2.780 54.822 52.037 0.009 0.000 0.945 10 A CB -0.473 18.527 19.000 0.001 0.000 0.769 10 A HN 0.720 nan 8.150 nan 0.000 0.531 11 M N -0.895 118.712 119.600 0.012 0.000 2.496 11 M HA 0.496 4.976 4.480 -0.000 0.000 0.330 11 M C 1.379 177.699 176.300 0.034 0.000 1.133 11 M CA 0.025 55.339 55.300 0.023 0.000 0.964 11 M CB -0.703 31.909 32.600 0.020 0.000 1.401 11 M HN 0.517 nan 8.290 nan 0.000 0.520 12 A N -0.180 122.655 122.820 0.024 0.000 2.259 12 A HA -0.085 4.234 4.320 -0.000 0.000 0.212 12 A C 1.711 179.337 177.584 0.069 0.000 1.178 12 A CA 1.383 53.437 52.037 0.029 0.000 0.734 12 A CB -0.533 18.467 19.000 -0.000 0.000 0.774 12 A HN 0.568 nan 8.150 nan 0.000 0.481 13 E N -1.176 119.075 120.200 0.085 0.000 2.166 13 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 13 E C 2.122 178.827 176.600 0.175 0.000 0.967 13 E CA 0.830 57.318 56.400 0.148 0.000 0.840 13 E CB -0.197 29.565 29.700 0.102 0.000 0.795 13 E HN 0.762 nan 8.360 nan 0.000 0.470 14 Q N 1.152 121.020 119.800 0.113 0.000 1.990 14 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 14 Q C 2.088 178.158 176.000 0.117 0.000 0.980 14 Q CA 1.316 57.176 55.803 0.095 0.000 0.832 14 Q CB 0.031 28.806 28.738 0.062 0.000 0.897 14 Q HN 0.102 nan 8.270 nan 0.000 0.427 15 R N -0.476 120.094 120.500 0.116 0.000 2.139 15 R HA -0.187 4.152 4.340 -0.000 0.000 0.243 15 R C 2.436 178.866 176.300 0.217 0.000 1.145 15 R CA 1.500 57.677 56.100 0.129 0.000 0.976 15 R CB -0.547 29.804 30.300 0.084 0.000 0.866 15 R HN 0.546 nan 8.270 nan 0.000 0.449 16 H N 0.637 119.784 119.070 0.127 0.000 2.357 16 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 16 H C 1.309 176.781 175.328 0.241 0.000 1.082 16 H CA 1.351 57.516 56.048 0.195 0.000 1.342 16 H CB 0.452 30.294 29.762 0.134 0.000 1.389 16 H HN 0.074 nan 8.280 nan 0.000 0.511 17 E N 0.538 120.801 120.200 0.105 0.000 2.204 17 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 17 E C 2.143 178.760 176.600 0.027 0.000 0.989 17 E CA 0.959 57.364 56.400 0.009 0.000 0.824 17 E CB 0.050 29.777 29.700 0.046 0.000 0.756 17 E HN 0.662 nan 8.360 nan 0.000 0.477 18 E N -0.314 119.943 120.200 0.096 0.000 2.107 18 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 18 E C 1.875 178.566 176.600 0.153 0.000 0.982 18 E CA 0.577 57.038 56.400 0.102 0.000 0.809 18 E CB -0.408 29.359 29.700 0.112 0.000 0.756 18 E HN 0.447 nan 8.360 nan 0.000 0.459 19 W N 2.439 123.749 121.300 0.016 0.000 2.335 19 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 19 W C 1.560 178.120 176.519 0.068 0.000 1.213 19 W CA 1.067 58.443 57.345 0.051 0.000 1.274 19 W CB -0.217 29.262 29.460 0.033 0.000 1.148 19 W HN 0.027 nan 8.180 nan 0.000 0.498 20 L N 0.662 121.686 121.223 -0.332 0.000 2.191 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 20 L C 2.862 179.553 176.870 -0.299 0.000 1.103 20 L CA 1.284 55.861 54.840 -0.439 0.000 0.769 20 L CB -0.871 41.017 42.059 -0.284 0.000 0.908 20 L HN -0.011 nan 8.230 nan 0.000 0.438 21 R N -0.479 119.928 120.500 -0.155 0.000 2.092 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 21 R C 2.290 178.524 176.300 -0.111 0.000 1.119 21 R CA 1.454 57.496 56.100 -0.096 0.000 0.970 21 R CB -0.194 30.096 30.300 -0.017 0.000 0.864 21 R HN 0.217 nan 8.270 nan 0.000 0.440 22 F N 0.481 120.282 119.950 -0.249 0.000 2.084 22 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 22 F C 1.922 177.514 175.800 -0.346 0.000 1.111 22 F CA 1.298 59.149 58.000 -0.248 0.000 1.224 22 F CB -0.646 38.221 39.000 -0.222 0.000 0.991 22 F HN -0.256 nan 8.300 nan 0.000 0.471 23 V N 0.985 120.489 119.914 -0.683 0.000 2.278 23 V HA -0.381 3.739 4.120 -0.000 0.000 0.251 23 V C 2.170 177.979 176.094 -0.475 0.000 1.062 23 V CA 2.415 64.308 62.300 -0.678 0.000 1.038 23 V CB -0.798 30.634 31.823 -0.652 0.000 0.646 23 V HN 0.340 nan 8.190 nan 0.000 0.447 24 D N -0.567 119.619 120.400 -0.356 0.000 2.117 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 24 D C 1.936 178.097 176.300 -0.231 0.000 0.982 24 D CA 1.062 54.919 54.000 -0.239 0.000 0.828 24 D CB -0.366 40.331 40.800 -0.173 0.000 0.967 24 D HN 0.357 nan 8.370 nan 0.000 0.464 25 L N 0.551 121.613 121.223 -0.269 0.000 2.012 25 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 25 L C 2.093 178.799 176.870 -0.273 0.000 1.073 25 L CA 1.299 56.004 54.840 -0.227 0.000 0.748 25 L CB -0.628 41.315 42.059 -0.193 0.000 0.891 25 L HN 0.013 nan 8.230 nan 0.000 0.431 26 L N -0.158 120.783 121.223 -0.470 0.000 2.131 26 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 26 L C 2.542 179.330 176.870 -0.136 0.000 1.092 26 L CA 2.064 56.664 54.840 -0.399 0.000 0.759 26 L CB -0.855 40.830 42.059 -0.623 0.000 0.903 26 L HN 0.422 nan 8.230 nan 0.000 0.435 27 K N -0.677 119.647 120.400 -0.127 0.000 2.032 27 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 27 K C 1.917 178.516 176.600 -0.001 0.000 1.048 27 K CA 1.909 58.180 56.287 -0.027 0.000 0.927 27 K CB -0.117 32.326 32.500 -0.095 0.000 0.712 27 K HN 0.336 nan 8.250 nan 0.000 0.441 28 N N 0.597 119.265 118.700 -0.053 0.000 2.120 28 N HA -0.139 4.600 4.740 -0.000 0.000 0.188 28 N C 1.614 177.116 175.510 -0.013 0.000 1.024 28 N CA 1.510 54.539 53.050 -0.034 0.000 0.852 28 N CB -0.516 37.937 38.487 -0.056 0.000 1.003 28 N HN 0.360 nan 8.380 nan 0.000 0.424 29 A N 0.118 122.908 122.820 -0.050 0.000 1.873 29 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 29 A C 1.960 179.554 177.584 0.017 0.000 1.193 29 A CA 1.401 53.404 52.037 -0.058 0.000 0.629 29 A CB -1.169 17.745 19.000 -0.143 0.000 0.826 29 A HN 0.347 nan 8.150 nan 0.000 0.447 30 Y N 0.342 120.657 120.300 0.025 0.000 2.165 30 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 30 Y C 2.807 178.716 175.900 0.014 0.000 1.155 30 Y CA 1.949 60.030 58.100 -0.031 0.000 1.164 30 Y CB -0.451 37.895 38.460 -0.190 0.000 0.978 30 Y HN 0.454 nan 8.280 nan 0.000 0.513 31 Q N -0.535 119.352 119.800 0.146 0.000 2.226 31 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 31 Q C 1.027 177.069 176.000 0.071 0.000 0.975 31 Q CA 1.168 57.019 55.803 0.080 0.000 0.866 31 Q CB -0.173 28.587 28.738 0.036 0.000 0.915 31 Q HN 0.560 nan 8.270 nan 0.000 0.440 32 N N 0.521 119.261 118.700 0.068 0.000 2.235 32 N HA -0.011 4.729 4.740 -0.000 0.000 0.209 32 N C -0.684 174.860 175.510 0.056 0.000 1.122 32 N CA 0.143 53.220 53.050 0.044 0.000 0.845 32 N CB 0.682 39.177 38.487 0.014 0.000 1.004 32 N HN 0.104 nan 8.380 nan 0.000 0.499 33 D N 0.671 121.149 120.400 0.130 0.000 2.772 33 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 33 D C 0.249 176.512 176.300 -0.061 0.000 1.143 33 D CA 0.569 54.646 54.000 0.127 0.000 0.700 33 D CB -1.017 39.834 40.800 0.084 0.000 1.076 33 D HN 0.379 nan 8.370 nan 0.000 0.430 34 L N -0.148 121.037 121.223 -0.063 0.000 3.122 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 34 L C 1.862 178.608 176.870 -0.206 0.000 1.222 34 L CA -0.407 54.343 54.840 -0.150 0.000 1.028 34 L CB 0.107 42.120 42.059 -0.077 0.000 1.386 34 L HN 0.173 nan 8.230 nan 0.000 0.578 35 H N -2.360 116.558 119.070 -0.253 0.000 2.357 35 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 35 H C 2.067 177.243 175.328 -0.253 0.000 1.082 35 H CA 0.839 56.628 56.048 -0.430 0.000 1.342 35 H CB -0.030 29.123 29.762 -1.014 0.000 1.389 35 H HN 0.086 nan 8.280 nan 0.000 0.511 36 L N 1.587 122.494 121.223 -0.527 0.000 1.970 36 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 36 L C -0.433 176.358 176.870 -0.132 0.000 1.071 36 L CA 1.708 56.403 54.840 -0.243 0.000 0.751 36 L CB -1.378 40.515 42.059 -0.277 0.000 0.889 36 L HN 0.329 nan 8.230 nan 0.000 0.432 37 P HA -0.162 nan 4.420 nan 0.000 0.221 37 P C 2.053 179.326 177.300 -0.045 0.000 1.150 37 P CA 1.019 64.073 63.100 -0.075 0.000 0.800 37 P CB 0.011 31.666 31.700 -0.074 0.000 0.787 38 L N -0.363 120.825 121.223 -0.058 0.000 2.046 38 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 38 L C 2.418 179.312 176.870 0.040 0.000 1.077 38 L CA 1.652 56.484 54.840 -0.013 0.000 0.747 38 L CB -1.293 40.742 42.059 -0.041 0.000 0.896 38 L HN -0.188 nan 8.230 nan 0.000 0.432 39 L N -0.473 120.768 121.223 0.031 0.000 2.291 39 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 39 L C 1.863 178.770 176.870 0.063 0.000 1.120 39 L CA 0.396 55.288 54.840 0.087 0.000 0.799 39 L CB -0.569 41.544 42.059 0.091 0.000 0.925 39 L HN 0.342 nan 8.230 nan 0.000 0.446 40 N N -0.244 118.473 118.700 0.028 0.000 2.376 40 N HA -0.087 4.653 4.740 -0.000 0.000 0.177 40 N C 1.644 177.167 175.510 0.023 0.000 1.024 40 N CA 0.689 53.752 53.050 0.021 0.000 0.893 40 N CB 0.107 38.595 38.487 0.003 0.000 0.980 40 N HN 0.188 nan 8.380 nan 0.000 0.439 41 L N 0.025 121.264 121.223 0.027 0.000 2.127 41 L HA 0.161 4.501 4.340 -0.000 0.000 0.203 41 L C 1.739 178.632 176.870 0.039 0.000 1.080 41 L CA 1.330 56.187 54.840 0.028 0.000 0.768 41 L CB -0.273 41.802 42.059 0.027 0.000 0.924 41 L HN -0.036 nan 8.230 nan 0.000 0.444 42 M N -0.543 119.096 119.600 0.066 0.000 2.349 42 M HA 0.137 4.617 4.480 -0.000 0.000 0.266 42 M C 0.628 176.938 176.300 0.017 0.000 1.076 42 M CA 0.791 56.128 55.300 0.062 0.000 1.126 42 M CB -0.615 32.082 32.600 0.161 0.000 1.392 42 M HN 0.099 nan 8.290 nan 0.000 0.440 43 L N -0.097 121.145 121.223 0.033 0.000 2.322 43 L HA 0.392 4.731 4.340 -0.000 0.000 0.269 43 L C 0.638 177.518 176.870 0.017 0.000 1.012 43 L CA -0.790 54.061 54.840 0.018 0.000 0.815 43 L CB 1.868 43.953 42.059 0.042 0.000 1.295 43 L HN 0.101 nan 8.230 nan 0.000 0.438 44 T N -2.821 111.739 114.554 0.010 0.000 2.902 44 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 44 T C -2.062 172.647 174.700 0.015 0.000 0.992 44 T CA -1.806 60.300 62.100 0.009 0.000 1.015 44 T CB 1.606 70.476 68.868 0.003 0.000 1.044 44 T HN 0.296 nan 8.240 nan 0.000 0.520 45 P HA -0.082 nan 4.420 nan 0.000 0.216 45 P C 0.933 178.243 177.300 0.017 0.000 1.153 45 P CA 1.150 64.260 63.100 0.016 0.000 0.858 45 P CB -0.024 31.683 31.700 0.012 0.000 0.789 46 D N -1.096 119.312 120.400 0.013 0.000 2.178 46 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 46 D C 1.842 178.151 176.300 0.015 0.000 0.974 46 D CA 0.899 54.906 54.000 0.012 0.000 0.841 46 D CB -0.140 40.665 40.800 0.008 0.000 0.953 46 D HN 0.228 nan 8.370 nan 0.000 0.478 47 E N -0.287 119.922 120.200 0.016 0.000 2.072 47 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 47 E C 2.248 178.868 176.600 0.033 0.000 0.982 47 E CA 0.436 56.848 56.400 0.020 0.000 0.803 47 E CB 0.101 29.809 29.700 0.014 0.000 0.755 47 E HN 0.219 nan 8.360 nan 0.000 0.453 48 R N 0.959 121.482 120.500 0.037 0.000 2.083 48 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 48 R C 2.214 178.540 176.300 0.044 0.000 1.137 48 R CA 1.435 57.564 56.100 0.048 0.000 0.951 48 R CB -0.185 30.142 30.300 0.046 0.000 0.851 48 R HN 0.239 nan 8.270 nan 0.000 0.434 49 E N 0.341 120.561 120.200 0.033 0.000 2.047 49 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 49 E C 2.068 178.685 176.600 0.029 0.000 0.987 49 E CA 1.038 57.455 56.400 0.029 0.000 0.799 49 E CB -0.120 29.593 29.700 0.022 0.000 0.752 49 E HN 0.345 nan 8.360 nan 0.000 0.449 50 A N 1.130 123.965 122.820 0.026 0.000 1.948 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 50 A C 2.162 179.765 177.584 0.032 0.000 1.177 50 A CA 1.199 53.251 52.037 0.024 0.000 0.636 50 A CB -0.650 18.361 19.000 0.019 0.000 0.815 50 A HN 0.163 nan 8.150 nan 0.000 0.449 51 L N -0.973 120.275 121.223 0.042 0.000 2.141 51 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 51 L C 2.796 179.698 176.870 0.053 0.000 1.094 51 L CA 0.856 55.728 54.840 0.055 0.000 0.763 51 L CB -0.629 41.474 42.059 0.073 0.000 0.908 51 L HN 0.502 nan 8.230 nan 0.000 0.437 52 G N -0.876 107.952 108.800 0.047 0.000 2.421 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 52 G C 1.566 176.486 174.900 0.034 0.000 1.171 52 G CA 1.262 46.387 45.100 0.043 0.000 0.775 52 G HN 0.253 nan 8.290 nan 0.000 0.543 53 T N 0.601 115.173 114.554 0.029 0.000 2.833 53 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 53 T C 2.499 177.213 174.700 0.024 0.000 1.054 53 T CA 1.075 63.189 62.100 0.023 0.000 1.135 53 T CB -0.104 68.775 68.868 0.019 0.000 0.869 53 T HN 0.297 nan 8.240 nan 0.000 0.466 54 R N 0.851 121.369 120.500 0.030 0.000 2.115 54 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 54 R C 2.684 179.004 176.300 0.035 0.000 1.100 54 R CA 1.225 57.344 56.100 0.032 0.000 0.980 54 R CB -0.728 29.594 30.300 0.037 0.000 0.875 54 R HN 0.434 nan 8.270 nan 0.000 0.445 55 V N -0.525 119.413 119.914 0.040 0.000 2.407 55 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 55 V C 2.159 178.266 176.094 0.021 0.000 1.055 55 V CA 1.336 63.658 62.300 0.037 0.000 1.049 55 V CB -0.488 31.360 31.823 0.042 0.000 0.662 55 V HN 0.111 nan 8.190 nan 0.000 0.455 56 R N 0.454 120.965 120.500 0.019 0.000 2.073 56 R HA 0.052 4.392 4.340 -0.000 0.000 0.234 56 R C 2.348 178.653 176.300 0.008 0.000 1.134 56 R CA 2.085 58.192 56.100 0.010 0.000 0.952 56 R CB -0.880 29.427 30.300 0.011 0.000 0.850 56 R HN 0.571 nan 8.270 nan 0.000 0.433 57 I N 0.357 120.934 120.570 0.012 0.000 2.127 57 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 57 I C 2.402 178.525 176.117 0.011 0.000 1.075 57 I CA 1.297 62.604 61.300 0.011 0.000 1.334 57 I CB -0.366 37.642 38.000 0.013 0.000 1.040 57 I HN -0.084 nan 8.210 nan 0.000 0.405 58 V N 0.777 120.701 119.914 0.016 0.000 2.407 58 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 58 V C 2.484 178.581 176.094 0.005 0.000 1.055 58 V CA 2.226 64.536 62.300 0.017 0.000 1.049 58 V CB -0.683 31.158 31.823 0.030 0.000 0.662 58 V HN 0.537 nan 8.190 nan 0.000 0.455 59 E N 0.002 120.201 120.200 -0.002 0.000 2.028 59 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 59 E C 2.144 178.735 176.600 -0.015 0.000 0.988 59 E CA 1.351 57.741 56.400 -0.017 0.000 0.799 59 E CB -0.081 29.606 29.700 -0.021 0.000 0.755 59 E HN 0.548 nan 8.360 nan 0.000 0.447 60 E N 0.619 120.814 120.200 -0.008 0.000 2.204 60 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 60 E C 2.295 178.892 176.600 -0.005 0.000 0.989 60 E CA 0.566 56.962 56.400 -0.007 0.000 0.824 60 E CB -0.106 29.592 29.700 -0.004 0.000 0.756 60 E HN 0.425 nan 8.360 nan 0.000 0.477 61 L N 0.189 121.411 121.223 -0.002 0.000 2.109 61 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 61 L C 2.509 179.378 176.870 -0.002 0.000 1.086 61 L CA 0.621 55.461 54.840 0.000 0.000 0.760 61 L CB -0.305 41.757 42.059 0.005 0.000 0.910 61 L HN 0.109 nan 8.230 nan 0.000 0.437 62 L N -0.623 120.598 121.223 -0.005 0.000 2.056 62 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 62 L C 2.783 179.645 176.870 -0.013 0.000 1.078 62 L CA 1.109 55.944 54.840 -0.008 0.000 0.749 62 L CB -0.410 41.640 42.059 -0.015 0.000 0.901 62 L HN 0.222 nan 8.230 nan 0.000 0.433 63 R N 0.460 120.951 120.500 -0.016 0.000 2.096 63 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 63 R C 1.349 177.642 176.300 -0.012 0.000 1.127 63 R CA 1.050 57.139 56.100 -0.018 0.000 0.968 63 R CB -0.400 29.889 30.300 -0.019 0.000 0.861 63 R HN 0.434 nan 8.270 nan 0.000 0.440 64 G N 0.490 109.285 108.800 -0.008 0.000 2.361 64 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.294 64 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.294 64 G C 0.385 175.282 174.900 -0.006 0.000 1.004 64 G CA 0.906 46.002 45.100 -0.005 0.000 0.870 64 G HN 0.588 nan 8.290 nan 0.000 0.510 65 E N -0.965 119.231 120.200 -0.007 0.000 2.447 65 E HA 0.260 4.610 4.350 -0.000 0.000 0.195 65 E C 1.435 178.032 176.600 -0.005 0.000 1.028 65 E CA 0.431 56.827 56.400 -0.006 0.000 0.876 65 E CB -0.004 29.692 29.700 -0.008 0.000 0.885 65 E HN 0.832 nan 8.360 nan 0.000 0.500 66 M N -0.398 119.200 119.600 -0.004 0.000 2.518 66 M HA 0.438 4.918 4.480 -0.000 0.000 0.300 66 M C 0.004 176.303 176.300 -0.002 0.000 1.175 66 M CA -1.089 54.209 55.300 -0.003 0.000 0.890 66 M CB 1.850 34.449 32.600 -0.002 0.000 1.710 66 M HN -0.212 nan 8.290 nan 0.000 0.453 67 S N 0.940 116.639 115.700 -0.001 0.000 2.596 67 S HA 0.124 4.594 4.470 -0.000 0.000 0.260 67 S C 0.545 175.145 174.600 0.000 0.000 1.336 67 S CA -0.204 57.995 58.200 -0.000 0.000 0.993 67 S CB 0.727 63.927 63.200 -0.000 0.000 0.923 67 S HN 0.908 nan 8.310 nan 0.000 0.567 68 Q N -0.238 119.562 119.800 0.001 0.000 2.230 68 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 68 Q C 2.236 178.236 176.000 0.001 0.000 0.963 68 Q CA 0.747 56.551 55.803 0.001 0.000 0.866 68 Q CB -0.137 28.602 28.738 0.002 0.000 0.931 68 Q HN 0.630 nan 8.270 nan 0.000 0.452 69 R N 1.109 121.609 120.500 0.001 0.000 2.120 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 69 R C 1.618 177.919 176.300 0.001 0.000 1.123 69 R CA 1.402 57.503 56.100 0.001 0.000 0.975 69 R CB 0.091 30.391 30.300 0.001 0.000 0.866 69 R HN 0.321 nan 8.270 nan 0.000 0.446 70 E N -0.260 119.941 120.200 0.001 0.000 2.046 70 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 70 E C 1.948 178.548 176.600 0.001 0.000 0.982 70 E CA 0.850 57.250 56.400 0.001 0.000 0.800 70 E CB -0.202 29.498 29.700 -0.000 0.000 0.756 70 E HN 0.243 nan 8.360 nan 0.000 0.449 71 L N 1.724 122.948 121.223 0.001 0.000 2.013 71 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 71 L C 2.714 179.586 176.870 0.003 0.000 1.073 71 L CA 1.646 56.487 54.840 0.002 0.000 0.753 71 L CB -0.316 41.744 42.059 0.002 0.000 0.890 71 L HN 0.127 nan 8.230 nan 0.000 0.432 72 K N -0.389 120.013 120.400 0.003 0.000 2.097 72 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 72 K C 1.700 178.302 176.600 0.003 0.000 1.049 72 K CA 1.680 57.969 56.287 0.003 0.000 0.933 72 K CB -0.165 32.336 32.500 0.003 0.000 0.717 72 K HN 0.426 nan 8.250 nan 0.000 0.442 73 N N 0.967 119.668 118.700 0.002 0.000 2.207 73 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 73 N C 1.708 177.220 175.510 0.003 0.000 1.020 73 N CA 0.908 53.959 53.050 0.002 0.000 0.858 73 N CB -0.003 38.485 38.487 0.002 0.000 0.991 73 N HN 0.363 nan 8.380 nan 0.000 0.427 74 E N 0.476 120.677 120.200 0.003 0.000 2.038 74 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 74 E C 1.430 178.032 176.600 0.004 0.000 1.000 74 E CA 1.023 57.424 56.400 0.003 0.000 0.803 74 E CB 0.113 29.814 29.700 0.002 0.000 0.750 74 E HN 0.099 nan 8.360 nan 0.000 0.448 75 L N -0.580 120.645 121.223 0.005 0.000 2.492 75 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 75 L C 1.444 178.318 176.870 0.006 0.000 1.132 75 L CA 1.171 56.014 54.840 0.006 0.000 0.850 75 L CB -0.351 41.713 42.059 0.007 0.000 0.966 75 L HN 0.310 nan 8.230 nan 0.000 0.454 76 G N -0.509 108.294 108.800 0.005 0.000 2.273 76 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.280 76 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.280 76 G C 0.421 175.324 174.900 0.005 0.000 1.047 76 G CA 0.359 45.462 45.100 0.005 0.000 0.869 76 G HN 0.671 nan 8.290 nan 0.000 0.502 77 A N -0.916 121.907 122.820 0.005 0.000 2.282 77 A HA 0.980 5.300 4.320 -0.000 0.000 0.324 77 A C 0.869 178.456 177.584 0.004 0.000 1.119 77 A CA 0.247 52.288 52.037 0.006 0.000 0.880 77 A CB 1.169 20.173 19.000 0.007 0.000 1.294 77 A HN 1.699 nan 8.150 nan 0.000 0.493 78 G N -0.975 107.828 108.800 0.004 0.000 2.425 78 G HA2 0.444 4.404 3.960 -0.000 0.000 0.302 78 G HA3 0.444 4.404 3.960 -0.000 0.000 0.302 78 G C 0.533 175.434 174.900 0.003 0.000 1.159 78 G CA -0.293 44.809 45.100 0.003 0.000 0.865 78 G HN 0.701 nan 8.290 nan 0.000 0.515 79 I N 1.776 122.348 120.570 0.002 0.000 2.454 79 I HA -0.093 4.077 4.170 -0.000 0.000 0.254 79 I C 2.722 178.841 176.117 0.002 0.000 1.156 79 I CA 1.756 63.057 61.300 0.002 0.000 1.433 79 I CB 0.031 38.032 38.000 0.001 0.000 1.082 79 I HN 0.505 nan 8.210 nan 0.000 0.432 80 A N -0.768 122.053 122.820 0.002 0.000 1.940 80 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 80 A C 2.320 179.905 177.584 0.002 0.000 1.176 80 A CA 2.411 54.448 52.037 0.001 0.000 0.631 80 A CB -1.300 17.701 19.000 0.001 0.000 0.814 80 A HN 0.459 nan 8.150 nan 0.000 0.446 81 T N -0.191 114.365 114.554 0.004 0.000 2.867 81 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 81 T C 1.641 176.345 174.700 0.006 0.000 1.057 81 T CA 1.404 63.507 62.100 0.005 0.000 1.136 81 T CB -0.272 68.599 68.868 0.006 0.000 0.874 81 T HN 0.337 nan 8.240 nan 0.000 0.466 82 I N 1.337 121.910 120.570 0.005 0.000 2.286 82 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 82 I C 2.636 178.757 176.117 0.005 0.000 1.104 82 I CA 1.193 62.497 61.300 0.006 0.000 1.397 82 I CB -0.657 37.346 38.000 0.005 0.000 1.072 82 I HN 0.157 nan 8.210 nan 0.000 0.417 83 T N 0.257 114.814 114.554 0.004 0.000 2.746 83 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 83 T C 2.092 176.794 174.700 0.003 0.000 1.039 83 T CA 1.233 63.335 62.100 0.003 0.000 1.142 83 T CB -0.207 68.662 68.868 0.001 0.000 0.866 83 T HN 0.265 nan 8.240 nan 0.000 0.444 84 R N 0.371 120.873 120.500 0.003 0.000 2.081 84 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 84 R C 2.887 179.191 176.300 0.007 0.000 1.131 84 R CA 1.336 57.438 56.100 0.004 0.000 0.960 84 R CB -0.706 29.596 30.300 0.003 0.000 0.856 84 R HN 0.449 nan 8.270 nan 0.000 0.436 85 G N -0.115 108.691 108.800 0.010 0.000 2.421 85 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 85 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 85 G C 1.414 176.323 174.900 0.014 0.000 1.171 85 G CA 0.869 45.978 45.100 0.014 0.000 0.775 85 G HN 0.323 nan 8.290 nan 0.000 0.543 86 S N 0.766 116.472 115.700 0.010 0.000 2.359 86 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 86 S C 2.365 176.971 174.600 0.009 0.000 1.035 86 S CA 1.826 60.032 58.200 0.009 0.000 1.018 86 S CB -0.378 62.826 63.200 0.006 0.000 0.876 86 S HN 0.386 nan 8.310 nan 0.000 0.448 87 N N 0.980 119.684 118.700 0.007 0.000 2.188 87 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 87 N C 1.958 177.473 175.510 0.008 0.000 1.018 87 N CA 1.255 54.308 53.050 0.005 0.000 0.858 87 N CB -0.750 37.737 38.487 0.001 0.000 0.989 87 N HN 0.361 nan 8.380 nan 0.000 0.426 88 S N 1.030 116.737 115.700 0.010 0.000 2.368 88 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 88 S C 1.850 176.463 174.600 0.022 0.000 1.030 88 S CA 0.495 58.704 58.200 0.015 0.000 0.999 88 S CB -0.235 62.975 63.200 0.018 0.000 0.844 88 S HN 0.143 nan 8.310 nan 0.000 0.459 89 L N 1.908 123.145 121.223 0.023 0.000 2.083 89 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 89 L C 2.001 178.886 176.870 0.025 0.000 1.083 89 L CA 1.666 56.523 54.840 0.029 0.000 0.752 89 L CB -0.660 41.414 42.059 0.025 0.000 0.899 89 L HN 0.190 nan 8.230 nan 0.000 0.433 90 K N -1.087 119.323 120.400 0.018 0.000 2.097 90 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 90 K C 1.899 178.509 176.600 0.016 0.000 1.049 90 K CA 1.356 57.652 56.287 0.015 0.000 0.933 90 K CB -0.264 32.241 32.500 0.009 0.000 0.717 90 K HN 0.369 nan 8.250 nan 0.000 0.442 91 A N 1.186 124.016 122.820 0.016 0.000 2.169 91 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 91 A C 0.991 178.589 177.584 0.023 0.000 1.153 91 A CA 0.334 52.380 52.037 0.015 0.000 0.756 91 A CB -0.161 18.845 19.000 0.010 0.000 0.813 91 A HN 0.282 nan 8.150 nan 0.000 0.471 92 A N 0.827 123.665 122.820 0.031 0.000 2.445 92 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 92 A C -2.313 175.295 177.584 0.040 0.000 1.075 92 A CA -0.934 51.128 52.037 0.042 0.000 0.777 92 A CB -0.428 18.605 19.000 0.055 0.000 1.013 92 A HN 0.245 nan 8.150 nan 0.000 0.493 93 P HA 0.154 nan 4.420 nan 0.000 0.269 93 P C 1.073 178.399 177.300 0.044 0.000 1.209 93 P CA -0.444 62.678 63.100 0.036 0.000 0.776 93 P CB 0.585 32.304 31.700 0.030 0.000 0.876 94 V N 2.143 122.079 119.914 0.037 0.000 2.324 94 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 94 V C 1.914 178.042 176.094 0.057 0.000 1.060 94 V CA 2.081 64.406 62.300 0.041 0.000 1.042 94 V CB -1.097 30.744 31.823 0.030 0.000 0.650 94 V HN 0.602 nan 8.190 nan 0.000 0.450 95 E N -0.007 120.223 120.200 0.050 0.000 2.058 95 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 95 E C 1.900 178.564 176.600 0.107 0.000 0.997 95 E CA 1.417 57.852 56.400 0.059 0.000 0.801 95 E CB -0.588 29.123 29.700 0.019 0.000 0.746 95 E HN 0.476 nan 8.360 nan 0.000 0.450 96 L N 0.926 122.207 121.223 0.098 0.000 1.976 96 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 96 L C 2.067 179.069 176.870 0.220 0.000 1.071 96 L CA 1.811 56.751 54.840 0.167 0.000 0.746 96 L CB -0.292 41.837 42.059 0.117 0.000 0.890 96 L HN -0.042 nan 8.230 nan 0.000 0.432 97 R N -0.339 120.241 120.500 0.135 0.000 2.096 97 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 97 R C 2.168 178.529 176.300 0.100 0.000 1.139 97 R CA 2.064 58.226 56.100 0.103 0.000 0.952 97 R CB -0.654 29.685 30.300 0.065 0.000 0.854 97 R HN 0.730 nan 8.270 nan 0.000 0.436 98 Q N -0.670 119.196 119.800 0.109 0.000 2.297 98 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 98 Q C 1.784 177.865 176.000 0.135 0.000 0.962 98 Q CA 1.136 56.995 55.803 0.094 0.000 0.879 98 Q CB -0.319 28.465 28.738 0.077 0.000 0.947 98 Q HN 0.513 nan 8.270 nan 0.000 0.462 99 W N 1.336 122.635 121.300 -0.000 0.000 2.494 99 W HA 0.148 4.808 4.660 -0.000 0.000 0.286 99 W C 1.382 177.898 176.519 -0.003 0.000 1.218 99 W CA 0.492 57.835 57.345 -0.004 0.000 1.313 99 W CB -0.012 29.444 29.460 -0.005 0.000 1.105 99 W HN 0.020 nan 8.180 nan 0.000 0.561 100 L N 0.901 122.112 121.223 -0.020 0.000 2.042 100 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 100 L C 2.186 178.900 176.870 -0.260 0.000 1.076 100 L CA 1.893 56.581 54.840 -0.254 0.000 0.749 100 L CB -0.868 41.193 42.059 0.004 0.000 0.893 100 L HN 0.023 nan 8.230 nan 0.000 0.432 101 E N -0.428 119.695 120.200 -0.128 0.000 2.472 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 101 E C 1.647 178.164 176.600 -0.139 0.000 1.046 101 E CA 0.590 56.929 56.400 -0.103 0.000 0.871 101 E CB 0.117 29.791 29.700 -0.043 0.000 0.806 101 E HN 0.604 nan 8.360 nan 0.000 0.533 102 E N -0.055 120.013 120.200 -0.220 0.000 2.134 102 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 102 E C 2.406 178.836 176.600 -0.283 0.000 0.937 102 E CA 0.841 57.116 56.400 -0.207 0.000 0.874 102 E CB 0.062 29.652 29.700 -0.183 0.000 0.853 102 E HN 0.166 nan 8.360 nan 0.000 0.471 103 V N 0.257 119.864 119.914 -0.511 0.000 2.270 103 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 103 V C 1.977 177.871 176.094 -0.332 0.000 1.043 103 V CA 1.449 63.463 62.300 -0.476 0.000 1.014 103 V CB -0.720 30.632 31.823 -0.784 0.000 0.645 103 V HN 0.177 nan 8.190 nan 0.000 0.447 104 L N -0.258 120.752 121.223 -0.354 0.000 2.711 104 L HA 0.234 4.574 4.340 -0.000 0.000 0.242 104 L C 1.022 177.808 176.870 -0.139 0.000 1.153 104 L CA 0.438 55.152 54.840 -0.209 0.000 0.898 104 L CB -0.297 41.653 42.059 -0.180 0.000 1.044 104 L HN 0.429 nan 8.230 nan 0.000 0.437 105 L N -1.764 119.377 121.223 -0.137 0.000 3.229 105 L HA 0.615 4.955 4.340 -0.000 0.000 0.223 105 L C -0.189 176.635 176.870 -0.077 0.000 1.885 105 L CA -0.444 54.342 54.840 -0.090 0.000 2.144 105 L CB 0.198 42.211 42.059 -0.077 0.000 2.065 105 L HN -0.259 nan 8.230 nan 0.000 0.591 106 K N 0.000 120.361 120.400 -0.064 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543