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 3dj3_1_A DATA FIRST_RESID 12 DATA SEQUENCE VVQRVEIHKL RQGENLILGF SIGGGIDQDP SQNPFSEDKT DKGIYVTRVS DATA SEQUENCE EGGPAEIAGL QIGDKIMQVN GWDMTMVTHD QARKRLTKRS EEVVRLLVTR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.088 176.094 -0.010 0.000 1.182 12 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 12 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 13 V N 2.195 122.100 119.914 -0.015 0.000 2.376 13 V HA 0.760 4.889 4.120 0.015 0.000 0.287 13 V C -0.614 175.464 176.094 -0.027 0.000 1.015 13 V CA -0.548 61.738 62.300 -0.023 0.000 0.834 13 V CB 0.935 32.744 31.823 -0.023 0.000 1.001 13 V HN 0.701 nan 8.190 nan 0.000 0.428 14 Q N 2.842 122.621 119.800 -0.034 0.000 2.365 14 Q HA 0.582 4.931 4.340 0.015 0.000 0.269 14 Q C -0.557 175.417 176.000 -0.044 0.000 1.061 14 Q CA -0.549 55.232 55.803 -0.036 0.000 0.816 14 Q CB 2.620 31.335 28.738 -0.038 0.000 1.325 14 Q HN 0.644 nan 8.270 nan 0.000 0.446 15 R N 1.789 122.266 120.500 -0.039 0.000 2.295 15 R HA 0.601 4.950 4.340 0.015 0.000 0.324 15 R C -1.441 174.835 176.300 -0.040 0.000 0.968 15 R CA -0.400 55.675 56.100 -0.042 0.000 0.837 15 R CB 0.919 31.197 30.300 -0.036 0.000 1.133 15 R HN 0.418 nan 8.270 nan 0.000 0.450 16 V N 3.857 123.741 119.914 -0.050 0.000 2.495 16 V HA 0.286 4.416 4.120 0.015 0.000 0.298 16 V C -0.407 175.666 176.094 -0.034 0.000 1.031 16 V CA -0.700 61.572 62.300 -0.047 0.000 0.871 16 V CB 1.739 33.514 31.823 -0.081 0.000 0.988 16 V HN 0.750 nan 8.190 nan 0.000 0.432 17 E N 4.844 125.040 120.200 -0.007 0.000 2.155 17 E HA 0.548 4.907 4.350 0.015 0.000 0.264 17 E C -1.267 175.353 176.600 0.033 0.000 0.886 17 E CA -0.515 55.883 56.400 -0.004 0.000 0.752 17 E CB 1.182 30.897 29.700 0.024 0.000 1.133 17 E HN 0.644 nan 8.360 nan 0.000 0.414 18 I N 3.696 124.262 120.570 -0.007 0.000 2.359 18 I HA 0.251 4.430 4.170 0.015 0.000 0.294 18 I C -0.544 175.544 176.117 -0.048 0.000 0.987 18 I CA -0.929 60.401 61.300 0.049 0.000 1.225 18 I CB 1.171 39.226 38.000 0.091 0.000 1.366 18 I HN 0.537 nan 8.210 nan 0.000 0.466 19 H N 5.116 124.211 119.070 0.041 0.000 2.641 19 H HA 0.286 4.852 4.556 0.016 0.000 0.295 19 H C -0.591 174.762 175.328 0.042 0.000 1.070 19 H CA -0.621 55.448 56.048 0.036 0.000 1.257 19 H CB 0.605 30.382 29.762 0.024 0.000 1.393 19 H HN 0.355 nan 8.280 nan 0.000 0.464 20 K N 2.262 122.711 120.400 0.082 0.000 2.484 20 K HA 0.017 4.347 4.320 0.015 0.000 0.280 20 K C -0.256 176.387 176.600 0.072 0.000 1.013 20 K CA -0.224 56.104 56.287 0.068 0.000 1.029 20 K CB 0.637 33.159 32.500 0.037 0.000 0.902 20 K HN 0.248 nan 8.250 nan 0.000 0.481 21 L N 3.660 124.918 121.223 0.059 0.000 2.281 21 L HA 0.218 4.567 4.340 0.015 0.000 0.285 21 L C -0.150 176.740 176.870 0.033 0.000 1.074 21 L CA -0.190 54.679 54.840 0.048 0.000 0.817 21 L CB 0.762 42.847 42.059 0.044 0.000 1.168 21 L HN 0.403 nan 8.230 nan 0.000 0.434 22 R N 3.486 124.004 120.500 0.030 0.000 2.438 22 R HA 0.397 4.746 4.340 0.015 0.000 0.287 22 R C -0.848 175.462 176.300 0.017 0.000 1.077 22 R CA 0.427 56.540 56.100 0.022 0.000 1.034 22 R CB 0.379 30.692 30.300 0.021 0.000 0.993 22 R HN 0.728 nan 8.270 nan 0.000 0.459 23 Q N 3.162 122.969 119.800 0.012 0.000 3.966 23 Q HA 0.260 4.609 4.340 0.015 0.000 0.198 23 Q C -0.119 175.885 176.000 0.006 0.000 0.872 23 Q CA 0.040 55.848 55.803 0.009 0.000 0.767 23 Q CB 1.509 30.252 28.738 0.008 0.000 1.516 23 Q HN 1.023 nan 8.270 nan 0.000 0.434 24 G N 1.470 110.273 108.800 0.006 0.000 2.742 24 G HA2 -0.280 3.689 3.960 0.015 0.000 0.255 24 G HA3 -0.280 3.689 3.960 0.015 0.000 0.255 24 G C 0.241 175.144 174.900 0.004 0.000 1.322 24 G CA 0.012 45.114 45.100 0.004 0.000 0.967 24 G HN 0.398 nan 8.290 nan 0.000 0.556 25 E N 1.910 122.111 120.200 0.001 0.000 2.501 25 E HA 0.252 4.611 4.350 0.015 0.000 0.200 25 E C 0.399 176.998 176.600 -0.001 0.000 1.016 25 E CA -0.024 56.377 56.400 0.001 0.000 0.921 25 E CB 0.313 30.012 29.700 -0.001 0.000 1.034 25 E HN 0.391 nan 8.360 nan 0.000 0.468 26 N N 0.318 119.018 118.700 -0.000 0.000 2.404 26 N HA 0.503 5.252 4.740 0.015 0.000 0.297 26 N C -0.981 174.530 175.510 0.002 0.000 1.163 26 N CA -0.457 52.592 53.050 -0.003 0.000 0.864 26 N CB 1.668 40.151 38.487 -0.005 0.000 1.247 26 N HN -0.114 nan 8.380 nan 0.000 0.510 27 L N 2.215 123.437 121.223 -0.000 0.000 2.529 27 L HA 0.462 4.811 4.340 0.015 0.000 0.258 27 L C -0.714 176.156 176.870 0.000 0.000 1.032 27 L CA -0.538 54.306 54.840 0.007 0.000 0.899 27 L CB 0.493 42.558 42.059 0.010 0.000 1.174 27 L HN 0.500 nan 8.230 nan 0.000 0.458 28 I N -0.821 119.751 120.570 0.003 0.000 2.638 28 I HA 0.202 4.381 4.170 0.015 0.000 0.286 28 I C 0.679 176.805 176.117 0.014 0.000 1.088 28 I CA -0.202 61.094 61.300 -0.006 0.000 1.397 28 I CB 0.922 38.922 38.000 -0.000 0.000 1.414 28 I HN 0.532 nan 8.210 nan 0.000 0.566 29 L N 3.647 124.864 121.223 -0.011 0.000 2.664 29 L HA 0.308 4.657 4.340 0.015 0.000 0.233 29 L C 1.483 178.456 176.870 0.171 0.000 1.113 29 L CA 0.415 55.297 54.840 0.070 0.000 0.896 29 L CB 0.095 42.135 42.059 -0.030 0.000 1.163 29 L HN 1.161 nan 8.230 nan 0.000 0.497 30 G N 1.738 110.586 108.800 0.081 0.000 2.221 30 G HA2 -0.329 3.640 3.960 0.015 0.000 0.265 30 G HA3 -0.329 3.640 3.960 0.015 0.000 0.265 30 G C -0.062 174.979 174.900 0.236 0.000 1.041 30 G CA 0.687 45.863 45.100 0.127 0.000 0.807 30 G HN 0.435 nan 8.290 nan 0.000 0.502 31 F N -2.072 117.889 119.950 0.018 0.000 2.769 31 F HA 0.748 5.283 4.527 0.012 0.000 0.313 31 F C -0.626 175.188 175.800 0.023 0.000 1.146 31 F CA -0.827 57.183 58.000 0.016 0.000 0.934 31 F CB 0.591 39.593 39.000 0.003 0.000 1.283 31 F HN 0.197 nan 8.300 nan 0.000 0.443 32 S N 1.972 117.699 115.700 0.046 0.000 2.638 32 S HA 0.882 5.361 4.470 0.015 0.000 0.302 32 S C -0.584 174.119 174.600 0.172 0.000 1.096 32 S CA -0.563 57.613 58.200 -0.041 0.000 0.953 32 S CB 1.889 65.107 63.200 0.030 0.000 1.107 32 S HN 0.846 nan 8.310 nan 0.000 0.503 33 I N -1.478 119.172 120.570 0.133 0.000 3.264 33 I HA 1.060 5.239 4.170 0.015 0.000 0.309 33 I C 0.107 176.280 176.117 0.093 0.000 1.099 33 I CA -1.082 60.304 61.300 0.143 0.000 0.989 33 I CB 1.776 39.840 38.000 0.106 0.000 1.250 33 I HN 0.714 nan 8.210 nan 0.000 0.478 34 G N -0.609 108.164 108.800 -0.046 0.000 2.692 34 G HA2 0.704 4.673 3.960 0.015 0.000 0.291 34 G HA3 0.704 4.673 3.960 0.015 0.000 0.291 34 G C -0.628 174.167 174.900 -0.176 0.000 1.423 34 G CA -0.411 44.638 45.100 -0.085 0.000 0.843 34 G HN 1.536 nan 8.290 nan 0.000 0.486 35 G N -1.387 107.334 108.800 -0.131 0.000 2.447 35 G HA2 0.599 4.568 3.960 0.015 0.000 0.220 35 G HA3 0.599 4.568 3.960 0.015 0.000 0.220 35 G C 0.508 175.368 174.900 -0.066 0.000 1.261 35 G CA 0.954 46.042 45.100 -0.020 0.000 1.000 35 G HN 2.993 nan 8.290 nan 0.000 0.515 36 G N -2.053 106.747 108.800 -0.001 0.000 2.617 36 G HA2 0.356 4.325 3.960 0.015 0.000 0.686 36 G HA3 0.356 4.325 3.960 0.015 0.000 0.686 36 G C 0.848 175.778 174.900 0.050 0.000 1.214 36 G CA 0.295 45.409 45.100 0.023 0.000 0.796 36 G HN 2.307 nan 8.290 nan 0.000 0.654 37 I N -1.535 119.060 120.570 0.042 0.000 2.700 37 I HA 0.018 4.197 4.170 0.015 0.000 0.261 37 I C 1.627 177.771 176.117 0.045 0.000 1.219 37 I CA 1.815 63.139 61.300 0.040 0.000 1.463 37 I CB -0.207 37.811 38.000 0.029 0.000 1.092 37 I HN 0.523 nan 8.210 nan 0.000 0.452 38 D N 0.122 120.556 120.400 0.057 0.000 2.328 38 D HA 0.015 4.664 4.640 0.015 0.000 0.221 38 D C 0.553 176.894 176.300 0.069 0.000 1.072 38 D CA 0.054 54.088 54.000 0.056 0.000 0.850 38 D CB 0.167 41.001 40.800 0.057 0.000 0.922 38 D HN 0.422 nan 8.370 nan 0.000 0.516 39 Q N 0.368 120.215 119.800 0.079 0.000 2.378 39 Q HA 0.272 4.621 4.340 0.015 0.000 0.276 39 Q C -0.757 175.283 176.000 0.067 0.000 1.083 39 Q CA -0.551 55.305 55.803 0.088 0.000 0.856 39 Q CB 1.606 30.419 28.738 0.125 0.000 1.383 39 Q HN 0.082 nan 8.270 nan 0.000 0.458 40 D N 1.301 121.739 120.400 0.062 0.000 2.412 40 D HA 0.224 4.873 4.640 0.015 0.000 0.224 40 D C -1.807 174.523 176.300 0.049 0.000 1.093 40 D CA -1.866 52.163 54.000 0.047 0.000 0.850 40 D CB 1.327 42.149 40.800 0.036 0.000 1.046 40 D HN 0.020 nan 8.370 nan 0.000 0.507 41 P HA -0.155 nan 4.420 nan 0.000 0.219 41 P C 0.977 178.291 177.300 0.024 0.000 1.147 41 P CA 1.030 64.160 63.100 0.051 0.000 0.821 41 P CB 0.338 32.069 31.700 0.052 0.000 0.771 42 S N -1.575 114.135 115.700 0.016 0.000 2.522 42 S HA -0.063 4.416 4.470 0.015 0.000 0.227 42 S C 1.570 176.165 174.600 -0.007 0.000 0.986 42 S CA 0.773 58.972 58.200 -0.003 0.000 0.929 42 S CB -0.375 62.824 63.200 -0.001 0.000 0.769 42 S HN 0.317 nan 8.310 nan 0.000 0.529 43 Q N 0.981 120.789 119.800 0.012 0.000 2.356 43 Q HA 0.219 4.568 4.340 0.015 0.000 0.205 43 Q C 0.459 176.474 176.000 0.026 0.000 0.901 43 Q CA 0.056 55.870 55.803 0.018 0.000 0.938 43 Q CB 0.171 28.933 28.738 0.039 0.000 1.081 43 Q HN 0.452 nan 8.270 nan 0.000 0.517 44 N N 1.550 120.266 118.700 0.027 0.000 2.589 44 N HA 0.124 4.873 4.740 0.015 0.000 0.232 44 N C -2.006 173.463 175.510 -0.068 0.000 1.015 44 N CA -1.752 51.327 53.050 0.048 0.000 0.931 44 N CB 0.866 39.410 38.487 0.095 0.000 1.150 44 N HN -0.071 nan 8.380 nan 0.000 0.512 45 P HA -0.101 nan 4.420 nan 0.000 0.240 45 P C -0.166 176.681 177.300 -0.754 0.000 1.186 45 P CA 0.812 63.649 63.100 -0.438 0.000 0.755 45 P CB -0.070 31.323 31.700 -0.510 0.000 0.870 46 F N -0.481 119.279 119.950 -0.318 0.000 2.740 46 F HA 0.081 4.615 4.527 0.012 0.000 0.304 46 F C 1.644 176.981 175.800 -0.772 0.000 1.098 46 F CA -0.066 57.579 58.000 -0.592 0.000 1.258 46 F CB -0.602 37.875 39.000 -0.870 0.000 1.061 46 F HN -0.195 nan 8.300 nan 0.000 0.598 47 S N 0.844 116.308 115.700 -0.394 0.000 2.559 47 S HA -0.053 4.426 4.470 0.015 0.000 0.282 47 S C 0.827 175.384 174.600 -0.072 0.000 1.336 47 S CA -0.158 57.957 58.200 -0.143 0.000 1.037 47 S CB 0.692 63.898 63.200 0.009 0.000 0.853 47 S HN 0.439 nan 8.310 nan 0.000 0.523 48 E N 1.013 121.235 120.200 0.038 0.000 2.400 48 E HA 0.130 4.489 4.350 0.015 0.000 0.195 48 E C -0.211 176.402 176.600 0.021 0.000 1.012 48 E CA 0.717 57.136 56.400 0.031 0.000 0.875 48 E CB 0.095 29.839 29.700 0.073 0.000 0.859 48 E HN 0.935 nan 8.360 nan 0.000 0.498 49 D N -2.169 118.249 120.400 0.030 0.000 2.865 49 D HA 0.116 4.765 4.640 0.015 0.000 0.343 49 D C 0.093 176.409 176.300 0.027 0.000 1.372 49 D CA -0.772 53.241 54.000 0.022 0.000 0.862 49 D CB 0.417 41.232 40.800 0.026 0.000 1.425 49 D HN -0.369 nan 8.370 nan 0.000 0.501 50 K N -0.497 119.916 120.400 0.022 0.000 2.439 50 K HA 0.023 4.352 4.320 0.015 0.000 0.197 50 K C 1.631 178.250 176.600 0.032 0.000 1.041 50 K CA 1.513 57.814 56.287 0.023 0.000 0.970 50 K CB -0.435 32.075 32.500 0.016 0.000 0.773 50 K HN 0.695 nan 8.250 nan 0.000 0.479 51 T N -1.857 112.719 114.554 0.036 0.000 3.037 51 T HA -0.005 4.354 4.350 0.015 0.000 0.252 51 T C 0.679 175.411 174.700 0.054 0.000 1.073 51 T CA -0.185 61.938 62.100 0.039 0.000 1.091 51 T CB 0.027 68.915 68.868 0.033 0.000 0.935 51 T HN -0.140 nan 8.240 nan 0.000 0.488 52 D N 2.402 122.846 120.400 0.072 0.000 2.359 52 D HA 0.074 4.723 4.640 0.015 0.000 0.273 52 D C 0.463 176.836 176.300 0.123 0.000 1.362 52 D CA 0.091 54.159 54.000 0.113 0.000 1.010 52 D CB 0.489 41.386 40.800 0.161 0.000 1.090 52 D HN 0.279 nan 8.370 nan 0.000 0.521 53 K N 2.281 122.736 120.400 0.092 0.000 2.440 53 K HA 0.208 4.538 4.320 0.015 0.000 0.206 53 K C 0.894 177.534 176.600 0.067 0.000 1.025 53 K CA -0.449 55.885 56.287 0.079 0.000 1.135 53 K CB 0.873 33.403 32.500 0.051 0.000 0.856 53 K HN 0.332 nan 8.250 nan 0.000 0.502 54 G N 1.125 109.973 108.800 0.080 0.000 2.651 54 G HA2 0.259 4.228 3.960 0.015 0.000 0.260 54 G HA3 0.259 4.228 3.960 0.015 0.000 0.260 54 G C -0.105 174.763 174.900 -0.052 0.000 1.216 54 G CA -0.542 44.534 45.100 -0.039 0.000 0.913 54 G HN 0.055 nan 8.290 nan 0.000 0.535 55 I N 0.719 121.177 120.570 -0.186 0.000 2.315 55 I HA 0.334 4.514 4.170 0.015 0.000 0.291 55 I C -0.658 175.306 176.117 -0.255 0.000 1.006 55 I CA -0.502 60.709 61.300 -0.148 0.000 1.265 55 I CB 0.536 38.468 38.000 -0.114 0.000 1.387 55 I HN 0.336 nan 8.210 nan 0.000 0.475 56 Y N 4.564 124.811 120.300 -0.089 0.000 2.659 56 Y HA 0.469 5.025 4.550 0.011 0.000 0.333 56 Y C 0.234 176.016 175.900 -0.198 0.000 1.064 56 Y CA -0.902 57.102 58.100 -0.160 0.000 1.141 56 Y CB 1.719 40.071 38.460 -0.181 0.000 1.316 56 Y HN 0.114 nan 8.280 nan 0.000 0.509 57 V N 1.463 121.286 119.914 -0.152 0.000 2.288 57 V HA 0.080 4.210 4.120 0.015 0.000 0.266 57 V C 0.601 176.447 176.094 -0.414 0.000 1.048 57 V CA 0.019 62.220 62.300 -0.165 0.000 0.842 57 V CB 0.273 31.958 31.823 -0.230 0.000 1.064 57 V HN 1.053 nan 8.190 nan 0.000 0.472 58 T N 1.765 116.224 114.554 -0.158 0.000 3.043 58 T HA 0.116 4.475 4.350 0.015 0.000 0.263 58 T C 0.796 175.598 174.700 0.171 0.000 1.094 58 T CA 0.346 62.476 62.100 0.050 0.000 1.127 58 T CB 0.429 69.485 68.868 0.313 0.000 0.905 58 T HN 0.481 nan 8.240 nan 0.000 0.490 59 R N -0.249 120.331 120.500 0.133 0.000 2.643 59 R HA 0.612 4.961 4.340 0.015 0.000 0.269 59 R C -2.510 173.896 176.300 0.176 0.000 1.037 59 R CA -0.618 55.572 56.100 0.149 0.000 0.894 59 R CB 2.391 32.776 30.300 0.141 0.000 1.238 59 R HN 0.104 nan 8.270 nan 0.000 0.459 60 V N 2.060 122.057 119.914 0.137 0.000 2.733 60 V HA 0.333 4.462 4.120 0.015 0.000 0.306 60 V C -0.344 175.817 176.094 0.110 0.000 1.084 60 V CA -0.781 61.608 62.300 0.148 0.000 0.905 60 V CB 2.260 34.127 31.823 0.072 0.000 1.010 60 V HN 0.832 nan 8.190 nan 0.000 0.424 61 S N 2.900 118.670 115.700 0.117 0.000 2.580 61 S HA 0.348 4.827 4.470 0.015 0.000 0.274 61 S C -0.112 174.528 174.600 0.066 0.000 1.329 61 S CA -0.534 57.714 58.200 0.080 0.000 1.036 61 S CB 0.657 63.902 63.200 0.074 0.000 0.919 61 S HN 0.766 nan 8.310 nan 0.000 0.515 62 E N 0.705 120.934 120.200 0.050 0.000 2.289 62 E HA 0.450 4.810 4.350 0.015 0.000 0.278 62 E C 1.080 177.702 176.600 0.037 0.000 1.032 62 E CA -0.022 56.402 56.400 0.039 0.000 0.854 62 E CB 0.651 30.371 29.700 0.032 0.000 1.046 62 E HN 0.891 nan 8.360 nan 0.000 0.409 63 G N 2.790 111.610 108.800 0.034 0.000 2.212 63 G HA2 -0.303 3.666 3.960 0.015 0.000 0.266 63 G HA3 -0.303 3.666 3.960 0.015 0.000 0.266 63 G C 0.696 175.620 174.900 0.040 0.000 0.978 63 G CA -0.146 44.973 45.100 0.031 0.000 0.632 63 G HN 0.826 nan 8.290 nan 0.000 0.537 64 G N 0.524 109.355 108.800 0.053 0.000 2.690 64 G HA2 0.454 4.423 3.960 0.015 0.000 0.239 64 G HA3 0.454 4.423 3.960 0.015 0.000 0.239 64 G C -0.316 174.629 174.900 0.075 0.000 1.233 64 G CA 0.068 45.210 45.100 0.070 0.000 0.847 64 G HN 0.229 nan 8.290 nan 0.000 0.588 65 P HA 0.014 nan 4.420 nan 0.000 0.237 65 P C 1.369 178.731 177.300 0.105 0.000 1.178 65 P CA 1.088 64.245 63.100 0.095 0.000 0.766 65 P CB 0.401 32.165 31.700 0.106 0.000 0.876 66 A N 0.949 123.844 122.820 0.124 0.000 1.843 66 A HA -0.128 4.201 4.320 0.015 0.000 0.213 66 A C 2.419 180.009 177.584 0.009 0.000 1.202 66 A CA 1.190 53.277 52.037 0.083 0.000 0.607 66 A CB -1.346 17.755 19.000 0.167 0.000 0.847 66 A HN 0.130 nan 8.150 nan 0.000 0.445 67 E N -0.165 120.050 120.200 0.025 0.000 2.097 67 E HA -0.217 4.142 4.350 0.015 0.000 0.196 67 E C 1.862 178.466 176.600 0.007 0.000 1.000 67 E CA 1.586 57.989 56.400 0.006 0.000 0.804 67 E CB -0.191 29.523 29.700 0.024 0.000 0.740 67 E HN 0.459 nan 8.360 nan 0.000 0.454 68 I N 1.252 121.836 120.570 0.023 0.000 2.151 68 I HA -0.281 3.899 4.170 0.015 0.000 0.243 68 I C 2.588 178.715 176.117 0.017 0.000 1.080 68 I CA 1.550 62.862 61.300 0.021 0.000 1.339 68 I CB -1.700 36.319 38.000 0.031 0.000 1.039 68 I HN 0.188 nan 8.210 nan 0.000 0.409 69 A N -0.401 122.434 122.820 0.025 0.000 1.969 69 A HA 0.102 4.432 4.320 0.015 0.000 0.218 69 A C 2.094 179.674 177.584 -0.007 0.000 1.169 69 A CA 2.050 54.101 52.037 0.023 0.000 0.635 69 A CB -0.605 18.416 19.000 0.034 0.000 0.810 69 A HN 0.604 nan 8.150 nan 0.000 0.445 70 G N -2.867 105.917 108.800 -0.027 0.000 2.425 70 G HA2 -0.067 3.902 3.960 0.015 0.000 0.177 70 G HA3 -0.067 3.902 3.960 0.015 0.000 0.177 70 G C 0.045 174.902 174.900 -0.072 0.000 0.999 70 G CA -0.038 45.038 45.100 -0.039 0.000 0.723 70 G HN 0.414 nan 8.290 nan 0.000 0.491 71 L N 1.432 122.588 121.223 -0.111 0.000 2.559 71 L HA 0.372 4.721 4.340 0.015 0.000 0.282 71 L C 0.350 177.136 176.870 -0.140 0.000 1.232 71 L CA 1.319 56.043 54.840 -0.192 0.000 0.885 71 L CB 0.651 42.508 42.059 -0.336 0.000 1.131 71 L HN 0.505 nan 8.230 nan 0.000 0.498 72 Q N 2.970 122.684 119.800 -0.144 0.000 2.496 72 Q HA 0.522 4.871 4.340 0.015 0.000 0.286 72 Q C -0.719 175.214 176.000 -0.111 0.000 1.103 72 Q CA -0.919 54.830 55.803 -0.090 0.000 0.813 72 Q CB 2.565 31.269 28.738 -0.057 0.000 1.444 72 Q HN 0.565 nan 8.270 nan 0.000 0.443 73 I N 0.924 121.459 120.570 -0.059 0.000 2.496 73 I HA 0.166 4.345 4.170 0.015 0.000 0.285 73 I C 1.067 177.092 176.117 -0.154 0.000 1.080 73 I CA 0.965 62.215 61.300 -0.084 0.000 1.404 73 I CB 0.624 38.666 38.000 0.070 0.000 1.403 73 I HN 1.036 nan 8.210 nan 0.000 0.539 74 G N 4.295 112.742 108.800 -0.589 0.000 2.241 74 G HA2 -0.253 3.717 3.960 0.015 0.000 0.244 74 G HA3 -0.253 3.717 3.960 0.015 0.000 0.244 74 G C 0.169 175.005 174.900 -0.106 0.000 0.998 74 G CA -0.286 44.462 45.100 -0.587 0.000 0.621 74 G HN 0.602 nan 8.290 nan 0.000 0.519 75 D N 0.879 121.204 120.400 -0.125 0.000 2.667 75 D HA 0.260 4.909 4.640 0.015 0.000 0.226 75 D C 0.628 176.881 176.300 -0.078 0.000 1.137 75 D CA 0.870 54.818 54.000 -0.086 0.000 0.855 75 D CB 0.465 41.169 40.800 -0.159 0.000 1.194 75 D HN 0.391 nan 8.370 nan 0.000 0.492 76 K N 3.307 123.630 120.400 -0.128 0.000 2.347 76 K HA 0.230 4.559 4.320 0.015 0.000 0.262 76 K C -0.858 175.586 176.600 -0.261 0.000 1.052 76 K CA -0.822 55.253 56.287 -0.354 0.000 0.946 76 K CB 0.285 32.550 32.500 -0.391 0.000 1.220 76 K HN 0.283 nan 8.250 nan 0.000 0.450 77 I N 6.373 126.798 120.570 -0.242 0.000 2.494 77 I HA -0.040 4.140 4.170 0.015 0.000 0.289 77 I C 1.351 177.390 176.117 -0.131 0.000 1.106 77 I CA 0.398 61.610 61.300 -0.145 0.000 1.369 77 I CB 0.664 38.614 38.000 -0.085 0.000 1.410 77 I HN 0.665 nan 8.210 nan 0.000 0.523 78 M N 3.392 122.934 119.600 -0.096 0.000 2.461 78 M HA 0.359 4.849 4.480 0.015 0.000 0.255 78 M C 0.358 176.640 176.300 -0.029 0.000 1.137 78 M CA 0.457 55.715 55.300 -0.070 0.000 1.086 78 M CB 0.533 33.093 32.600 -0.066 0.000 1.356 78 M HN 0.534 nan 8.290 nan 0.000 0.487 79 Q N 0.527 120.312 119.800 -0.024 0.000 2.456 79 Q HA 0.688 5.037 4.340 0.015 0.000 0.284 79 Q C -1.883 174.133 176.000 0.027 0.000 1.061 79 Q CA -0.744 55.062 55.803 0.005 0.000 0.799 79 Q CB 3.786 32.508 28.738 -0.026 0.000 1.445 79 Q HN 0.191 nan 8.270 nan 0.000 0.411 80 V N 3.903 123.862 119.914 0.075 0.000 2.555 80 V HA 0.290 4.419 4.120 0.015 0.000 0.283 80 V C -0.331 175.835 176.094 0.121 0.000 1.020 80 V CA -0.636 61.732 62.300 0.114 0.000 0.883 80 V CB 1.518 33.444 31.823 0.171 0.000 1.030 80 V HN 0.982 nan 8.190 nan 0.000 0.448 81 N N 3.530 122.234 118.700 0.007 0.000 2.714 81 N HA -0.237 4.512 4.740 0.015 0.000 0.250 81 N C 1.200 176.499 175.510 -0.352 0.000 1.117 81 N CA 1.775 54.771 53.050 -0.091 0.000 0.719 81 N CB -0.627 37.883 38.487 0.037 0.000 1.081 81 N HN 1.546 nan 8.380 nan 0.000 0.557 82 G N -1.961 106.670 108.800 -0.282 0.000 2.213 82 G HA2 -0.301 3.669 3.960 0.015 0.000 0.236 82 G HA3 -0.301 3.669 3.960 0.015 0.000 0.236 82 G C -0.036 174.655 174.900 -0.348 0.000 0.991 82 G CA 0.221 45.094 45.100 -0.379 0.000 0.629 82 G HN 0.339 nan 8.290 nan 0.000 0.517 83 W N 1.694 122.986 121.300 -0.014 0.000 2.218 83 W HA 0.541 5.210 4.660 0.014 0.000 0.326 83 W C 0.355 176.864 176.519 -0.016 0.000 1.276 83 W CA -0.729 56.608 57.345 -0.012 0.000 1.210 83 W CB 0.609 30.064 29.460 -0.008 0.000 1.143 83 W HN -0.029 nan 8.180 nan 0.000 0.563 84 D N 3.846 124.395 120.400 0.250 0.000 2.338 84 D HA 0.042 4.691 4.640 0.015 0.000 0.255 84 D C 0.367 176.726 176.300 0.097 0.000 1.237 84 D CA 0.278 54.351 54.000 0.122 0.000 0.883 84 D CB 0.860 41.717 40.800 0.094 0.000 1.087 84 D HN 0.258 nan 8.370 nan 0.000 0.485 85 M N 2.772 122.407 119.600 0.058 0.000 2.560 85 M HA 0.008 4.497 4.480 0.015 0.000 0.297 85 M C 1.682 177.978 176.300 -0.006 0.000 1.201 85 M CA 0.045 55.363 55.300 0.029 0.000 0.973 85 M CB -0.439 32.174 32.600 0.022 0.000 1.401 85 M HN 0.312 nan 8.290 nan 0.000 0.497 86 T N -1.850 112.702 114.554 -0.004 0.000 2.770 86 T HA 0.032 4.391 4.350 0.015 0.000 0.263 86 T C 1.228 175.924 174.700 -0.008 0.000 1.039 86 T CA 0.727 62.816 62.100 -0.019 0.000 1.142 86 T CB 0.165 69.025 68.868 -0.013 0.000 0.868 86 T HN 0.202 nan 8.240 nan 0.000 0.435 87 M N 3.215 122.818 119.600 0.005 0.000 3.170 87 M HA 0.448 4.937 4.480 0.015 0.000 0.263 87 M C -0.435 175.872 176.300 0.012 0.000 1.153 87 M CA -0.705 54.601 55.300 0.009 0.000 0.949 87 M CB 0.219 32.826 32.600 0.012 0.000 1.291 87 M HN 0.364 nan 8.290 nan 0.000 0.550 88 V N -1.713 118.207 119.914 0.010 0.000 3.074 88 V HA 0.860 4.989 4.120 0.015 0.000 0.314 88 V C 0.279 176.386 176.094 0.023 0.000 1.117 88 V CA -0.763 61.545 62.300 0.013 0.000 1.014 88 V CB 1.470 33.300 31.823 0.012 0.000 1.057 88 V HN 0.521 nan 8.190 nan 0.000 0.438 89 T N -1.875 112.698 114.554 0.032 0.000 2.882 89 T HA 0.299 4.658 4.350 0.015 0.000 0.287 89 T C 0.957 175.718 174.700 0.102 0.000 1.014 89 T CA 0.824 62.960 62.100 0.061 0.000 1.049 89 T CB 0.583 69.482 68.868 0.052 0.000 1.001 89 T HN 0.969 nan 8.240 nan 0.000 0.525 90 H N 0.488 119.569 119.070 0.019 0.000 2.289 90 H HA -0.179 4.383 4.556 0.011 0.000 0.294 90 H C 1.726 177.059 175.328 0.008 0.000 1.095 90 H CA 2.094 58.155 56.048 0.022 0.000 1.256 90 H CB -0.052 29.727 29.762 0.028 0.000 1.359 90 H HN 0.822 nan 8.280 nan 0.000 0.487 91 D N -0.460 120.038 120.400 0.164 0.000 2.218 91 D HA -0.119 4.530 4.640 0.015 0.000 0.204 91 D C 2.091 178.414 176.300 0.038 0.000 0.976 91 D CA 0.928 54.960 54.000 0.053 0.000 0.853 91 D CB 0.052 40.853 40.800 0.001 0.000 0.939 91 D HN 0.502 nan 8.370 nan 0.000 0.481 92 Q N -0.818 119.005 119.800 0.039 0.000 2.187 92 Q HA 0.045 4.394 4.340 0.015 0.000 0.199 92 Q C 1.960 177.965 176.000 0.007 0.000 0.957 92 Q CA 1.026 56.829 55.803 0.002 0.000 0.857 92 Q CB 0.122 28.856 28.738 -0.006 0.000 0.929 92 Q HN 0.279 nan 8.270 nan 0.000 0.453 93 A N 1.031 123.880 122.820 0.047 0.000 1.855 93 A HA -0.132 4.197 4.320 0.015 0.000 0.213 93 A C 1.962 179.583 177.584 0.063 0.000 1.195 93 A CA 1.066 53.135 52.037 0.053 0.000 0.610 93 A CB -0.452 18.577 19.000 0.049 0.000 0.837 93 A HN 0.195 nan 8.150 nan 0.000 0.444 94 R N 0.151 120.710 120.500 0.099 0.000 2.139 94 R HA -0.198 4.151 4.340 0.015 0.000 0.243 94 R C 2.186 178.494 176.300 0.013 0.000 1.145 94 R CA 1.986 58.123 56.100 0.062 0.000 0.976 94 R CB -0.230 30.112 30.300 0.069 0.000 0.866 94 R HN 0.553 nan 8.270 nan 0.000 0.449 95 K N -0.097 120.307 120.400 0.006 0.000 2.097 95 K HA -0.115 4.214 4.320 0.015 0.000 0.205 95 K C 1.975 178.562 176.600 -0.022 0.000 1.050 95 K CA 0.851 57.126 56.287 -0.020 0.000 0.938 95 K CB 0.063 32.542 32.500 -0.035 0.000 0.718 95 K HN 0.061 nan 8.250 nan 0.000 0.442 96 R N 0.766 121.260 120.500 -0.010 0.000 2.092 96 R HA -0.032 4.317 4.340 0.015 0.000 0.231 96 R C 2.272 178.606 176.300 0.056 0.000 1.119 96 R CA 0.958 57.064 56.100 0.011 0.000 0.970 96 R CB -0.474 29.854 30.300 0.047 0.000 0.864 96 R HN 0.308 nan 8.270 nan 0.000 0.440 97 L N -0.089 121.163 121.223 0.048 0.000 2.102 97 L HA -0.036 4.314 4.340 0.015 0.000 0.202 97 L C 1.888 178.766 176.870 0.013 0.000 1.076 97 L CA 1.512 56.382 54.840 0.049 0.000 0.761 97 L CB -0.710 41.371 42.059 0.038 0.000 0.921 97 L HN 0.161 nan 8.230 nan 0.000 0.444 98 T N -2.536 112.010 114.554 -0.012 0.000 3.380 98 T HA 0.066 4.425 4.350 0.015 0.000 0.250 98 T C 0.668 175.361 174.700 -0.012 0.000 1.082 98 T CA -0.330 61.756 62.100 -0.024 0.000 0.968 98 T CB -0.423 68.421 68.868 -0.039 0.000 1.027 98 T HN -0.081 nan 8.240 nan 0.000 0.575 99 K N 1.824 122.224 120.400 0.001 0.000 2.484 99 K HA 0.142 4.471 4.320 0.015 0.000 0.280 99 K C 1.235 177.837 176.600 0.003 0.000 1.013 99 K CA -0.053 56.236 56.287 0.002 0.000 1.029 99 K CB 0.927 33.438 32.500 0.017 0.000 0.902 99 K HN 0.274 nan 8.250 nan 0.000 0.481 100 R N 1.740 122.239 120.500 -0.001 0.000 2.073 100 R HA -0.091 4.258 4.340 0.015 0.000 0.229 100 R C 1.563 177.867 176.300 0.006 0.000 1.120 100 R CA 1.895 57.995 56.100 -0.000 0.000 0.967 100 R CB -0.176 30.122 30.300 -0.004 0.000 0.862 100 R HN 0.654 nan 8.270 nan 0.000 0.436 101 S N -0.358 115.347 115.700 0.009 0.000 2.786 101 S HA 0.101 4.580 4.470 0.015 0.000 0.223 101 S C -0.346 174.266 174.600 0.020 0.000 0.956 101 S CA -0.196 58.012 58.200 0.014 0.000 0.961 101 S CB -0.208 63.000 63.200 0.014 0.000 0.784 101 S HN 0.283 nan 8.310 nan 0.000 0.519 102 E N 0.381 120.593 120.200 0.020 0.000 2.263 102 E HA 0.282 4.642 4.350 0.015 0.000 0.268 102 E C -0.576 176.031 176.600 0.012 0.000 0.884 102 E CA -0.316 56.097 56.400 0.021 0.000 0.766 102 E CB 1.798 31.519 29.700 0.036 0.000 1.196 102 E HN 0.354 nan 8.360 nan 0.000 0.416 103 E N 0.727 120.929 120.200 0.004 0.000 2.473 103 E HA 0.129 4.489 4.350 0.015 0.000 0.204 103 E C -0.125 176.451 176.600 -0.041 0.000 0.994 103 E CA 0.154 56.555 56.400 0.001 0.000 0.945 103 E CB 1.341 31.053 29.700 0.020 0.000 0.990 103 E HN 0.072 nan 8.360 nan 0.000 0.493 104 V N 1.775 121.643 119.914 -0.078 0.000 2.444 104 V HA 0.298 4.427 4.120 0.015 0.000 0.294 104 V C -0.817 175.213 176.094 -0.105 0.000 1.022 104 V CA -0.785 61.399 62.300 -0.193 0.000 0.850 104 V CB 2.097 33.767 31.823 -0.256 0.000 0.992 104 V HN -0.113 nan 8.190 nan 0.000 0.426 105 V N 7.119 126.979 119.914 -0.091 0.000 2.588 105 V HA 0.637 4.766 4.120 0.015 0.000 0.304 105 V C -0.346 175.730 176.094 -0.029 0.000 1.042 105 V CA -0.556 61.734 62.300 -0.017 0.000 0.877 105 V CB 1.940 33.791 31.823 0.046 0.000 0.996 105 V HN 0.903 nan 8.190 nan 0.000 0.425 106 R N 5.342 125.827 120.500 -0.024 0.000 2.393 106 R HA 0.698 5.047 4.340 0.015 0.000 0.310 106 R C -1.589 174.700 176.300 -0.019 0.000 0.968 106 R CA -0.686 55.393 56.100 -0.034 0.000 0.867 106 R CB 1.762 32.029 30.300 -0.054 0.000 1.124 106 R HN 0.515 nan 8.270 nan 0.000 0.450 107 L N 2.996 124.201 121.223 -0.030 0.000 2.354 107 L HA 0.512 4.861 4.340 0.015 0.000 0.269 107 L C -0.746 176.093 176.870 -0.053 0.000 1.005 107 L CA -0.465 54.353 54.840 -0.035 0.000 0.819 107 L CB 1.809 43.836 42.059 -0.054 0.000 1.311 107 L HN 0.458 nan 8.230 nan 0.000 0.423 108 L N 4.042 125.234 121.223 -0.053 0.000 2.319 108 L HA 0.814 5.163 4.340 0.015 0.000 0.281 108 L C -0.928 175.900 176.870 -0.070 0.000 1.005 108 L CA -0.619 54.186 54.840 -0.057 0.000 0.828 108 L CB 1.474 43.502 42.059 -0.051 0.000 1.227 108 L HN 0.553 nan 8.230 nan 0.000 0.415 109 V N 0.824 120.692 119.914 -0.076 0.000 3.130 109 V HA 0.805 4.934 4.120 0.015 0.000 0.310 109 V C -0.258 175.794 176.094 -0.069 0.000 1.158 109 V CA -0.363 61.883 62.300 -0.090 0.000 1.029 109 V CB 1.941 33.698 31.823 -0.111 0.000 1.057 109 V HN 0.757 nan 8.190 nan 0.000 0.436 110 T N 0.101 114.615 114.554 -0.067 0.000 2.940 110 T HA 0.939 5.298 4.350 0.015 0.000 0.288 110 T C -0.409 174.280 174.700 -0.018 0.000 1.045 110 T CA -0.847 61.231 62.100 -0.037 0.000 1.018 110 T CB 2.182 71.033 68.868 -0.029 0.000 1.151 110 T HN 1.336 nan 8.240 nan 0.000 0.529 111 R N 0.000 120.503 120.500 0.005 0.000 2.786 111 R HA 0.000 4.349 4.340 0.015 0.000 0.208 111 R CA 0.000 56.115 56.100 0.026 0.000 0.921 111 R CB 0.000 30.303 30.300 0.004 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535