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 1wrl_1_D DATA FIRST_RESID 3 DATA SEQUENCE DIYKAAVEQL TEEQKNEFKA AFDIFVLGAE DGSISTKELG KVMRMLGQNP DATA SEQUENCE TPEELQEMID EVDEDGSGTV DFDEFLVMMV RS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.256 176.300 -0.073 0.000 2.045 3 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 3 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 4 I N 1.273 121.728 120.570 -0.191 0.000 3.684 4 I HA 0.221 4.391 4.170 0.000 0.000 0.304 4 I C 0.685 176.638 176.117 -0.273 0.000 1.278 4 I CA 0.724 61.876 61.300 -0.246 0.000 1.272 4 I CB -0.430 37.377 38.000 -0.322 0.000 1.029 4 I HN 0.165 nan 8.210 nan 0.000 0.458 5 Y N 0.158 120.433 120.300 -0.041 0.000 2.523 5 Y HA 0.123 4.673 4.550 0.000 0.000 0.279 5 Y C 2.333 178.197 175.900 -0.060 0.000 1.139 5 Y CA 0.506 58.574 58.100 -0.055 0.000 1.296 5 Y CB -0.460 37.960 38.460 -0.067 0.000 1.045 5 Y HN 0.170 nan 8.280 nan 0.000 0.538 6 K N 0.594 121.036 120.400 0.069 0.000 2.097 6 K HA -0.164 4.156 4.320 0.000 0.000 0.206 6 K C 2.266 178.873 176.600 0.011 0.000 1.049 6 K CA 1.139 57.440 56.287 0.023 0.000 0.933 6 K CB -0.163 32.340 32.500 0.004 0.000 0.717 6 K HN 0.229 nan 8.250 nan 0.000 0.442 7 A N 0.997 123.818 122.820 0.002 0.000 1.940 7 A HA -0.142 4.178 4.320 0.000 0.000 0.219 7 A C 2.293 179.883 177.584 0.011 0.000 1.176 7 A CA 1.974 54.009 52.037 -0.003 0.000 0.631 7 A CB -0.756 18.232 19.000 -0.021 0.000 0.814 7 A HN 0.490 nan 8.150 nan 0.000 0.446 8 A N -0.845 121.993 122.820 0.030 0.000 1.929 8 A HA 0.088 4.408 4.320 0.000 0.000 0.216 8 A C 2.164 179.760 177.584 0.020 0.000 1.176 8 A CA 1.475 53.535 52.037 0.038 0.000 0.628 8 A CB -0.777 18.270 19.000 0.079 0.000 0.816 8 A HN 0.366 nan 8.150 nan 0.000 0.444 9 V N 0.536 120.453 119.914 0.005 0.000 2.490 9 V HA -0.239 3.881 4.120 0.000 0.000 0.250 9 V C 2.073 178.165 176.094 -0.003 0.000 1.061 9 V CA 2.130 64.414 62.300 -0.026 0.000 1.064 9 V CB -0.787 31.000 31.823 -0.062 0.000 0.670 9 V HN 0.649 nan 8.190 nan 0.000 0.461 10 E N -0.494 119.708 120.200 0.005 0.000 2.511 10 E HA -0.110 4.241 4.350 0.000 0.000 0.196 10 E C 1.683 178.295 176.600 0.019 0.000 1.066 10 E CA 0.227 56.634 56.400 0.011 0.000 0.871 10 E CB 0.050 29.754 29.700 0.007 0.000 0.863 10 E HN 0.546 nan 8.360 nan 0.000 0.520 11 Q N -0.145 119.669 119.800 0.023 0.000 2.282 11 Q HA 0.168 4.508 4.340 0.000 0.000 0.206 11 Q C 0.310 176.335 176.000 0.041 0.000 0.878 11 Q CA 0.165 55.985 55.803 0.028 0.000 0.944 11 Q CB 0.619 29.372 28.738 0.026 0.000 1.100 11 Q HN 0.298 nan 8.270 nan 0.000 0.509 12 L N 1.746 123.001 121.223 0.054 0.000 2.350 12 L HA 0.231 4.571 4.340 0.000 0.000 0.275 12 L C 0.927 177.838 176.870 0.069 0.000 1.099 12 L CA -0.476 54.414 54.840 0.083 0.000 0.808 12 L CB 0.881 43.019 42.059 0.131 0.000 1.149 12 L HN -0.005 nan 8.230 nan 0.000 0.442 13 T N -2.522 112.069 114.554 0.061 0.000 2.828 13 T HA 0.048 4.398 4.350 0.000 0.000 0.290 13 T C 0.912 175.647 174.700 0.058 0.000 1.019 13 T CA -0.646 61.481 62.100 0.045 0.000 1.031 13 T CB 1.334 70.219 68.868 0.027 0.000 1.001 13 T HN 0.596 nan 8.240 nan 0.000 0.531 14 E N 0.147 120.375 120.200 0.048 0.000 2.204 14 E HA -0.157 4.194 4.350 0.000 0.000 0.195 14 E C 1.805 178.434 176.600 0.050 0.000 0.990 14 E CA 1.097 57.532 56.400 0.057 0.000 0.821 14 E CB -0.070 29.655 29.700 0.041 0.000 0.750 14 E HN 0.940 nan 8.360 nan 0.000 0.477 15 E N 0.313 120.529 120.200 0.025 0.000 2.046 15 E HA -0.185 4.165 4.350 0.000 0.000 0.190 15 E C 1.980 178.569 176.600 -0.019 0.000 0.982 15 E CA 0.823 57.223 56.400 0.001 0.000 0.800 15 E CB 0.039 29.732 29.700 -0.011 0.000 0.756 15 E HN 0.272 nan 8.360 nan 0.000 0.449 16 Q N 0.194 119.983 119.800 -0.018 0.000 2.181 16 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 16 Q C 2.087 178.073 176.000 -0.024 0.000 0.980 16 Q CA 1.532 57.282 55.803 -0.089 0.000 0.862 16 Q CB 0.006 28.741 28.738 -0.007 0.000 0.905 16 Q HN 0.223 nan 8.270 nan 0.000 0.429 17 K N 0.130 120.627 120.400 0.162 0.000 2.167 17 K HA -0.024 4.296 4.320 0.000 0.000 0.203 17 K C 1.613 178.406 176.600 0.322 0.000 1.052 17 K CA 0.767 57.270 56.287 0.361 0.000 0.956 17 K CB 0.056 32.734 32.500 0.298 0.000 0.735 17 K HN 0.143 nan 8.250 nan 0.000 0.451 18 N N 1.540 120.317 118.700 0.129 0.000 2.331 18 N HA -0.112 4.628 4.740 0.000 0.000 0.180 18 N C 1.416 176.936 175.510 0.018 0.000 1.019 18 N CA 1.008 54.086 53.050 0.048 0.000 0.881 18 N CB 0.062 38.553 38.487 0.005 0.000 0.972 18 N HN 0.355 nan 8.380 nan 0.000 0.435 19 E N -0.080 120.101 120.200 -0.032 0.000 2.072 19 E HA -0.088 4.262 4.350 0.000 0.000 0.191 19 E C 1.369 177.961 176.600 -0.013 0.000 0.985 19 E CA 0.766 57.101 56.400 -0.108 0.000 0.801 19 E CB -0.189 29.353 29.700 -0.263 0.000 0.750 19 E HN 0.247 nan 8.360 nan 0.000 0.452 20 F N 1.588 121.668 119.950 0.217 0.000 2.186 20 F HA -0.122 4.405 4.527 0.000 0.000 0.299 20 F C 2.380 178.425 175.800 0.408 0.000 1.090 20 F CA 1.020 59.268 58.000 0.413 0.000 1.307 20 F CB -0.409 38.901 39.000 0.517 0.000 1.019 20 F HN -0.109 nan 8.300 nan 0.000 0.489 21 K N 0.968 121.600 120.400 0.387 0.000 2.103 21 K HA -0.114 4.206 4.320 0.000 0.000 0.207 21 K C 2.074 178.638 176.600 -0.061 0.000 1.048 21 K CA 1.450 57.642 56.287 -0.159 0.000 0.930 21 K CB -0.702 31.490 32.500 -0.512 0.000 0.716 21 K HN 0.121 nan 8.250 nan 0.000 0.444 22 A N 0.470 123.270 122.820 -0.034 0.000 1.877 22 A HA -0.048 4.272 4.320 0.000 0.000 0.216 22 A C 2.400 179.879 177.584 -0.176 0.000 1.186 22 A CA 2.124 54.108 52.037 -0.087 0.000 0.620 22 A CB -1.124 17.833 19.000 -0.071 0.000 0.822 22 A HN 0.430 nan 8.150 nan 0.000 0.443 23 A N -1.396 121.310 122.820 -0.191 0.000 1.898 23 A HA -0.006 4.314 4.320 0.000 0.000 0.216 23 A C 2.066 179.007 177.584 -1.071 0.000 1.181 23 A CA 1.487 53.154 52.037 -0.617 0.000 0.620 23 A CB -0.714 18.111 19.000 -0.292 0.000 0.819 23 A HN 0.680 nan 8.150 nan 0.000 0.442 24 F N 1.273 120.841 119.950 -0.637 0.000 2.126 24 F HA -0.216 4.311 4.527 0.000 0.000 0.299 24 F C 1.747 177.314 175.800 -0.388 0.000 1.096 24 F CA 2.162 59.801 58.000 -0.601 0.000 1.255 24 F CB -0.116 38.679 39.000 -0.342 0.000 0.997 24 F HN 0.228 nan 8.300 nan 0.000 0.479 25 D N 0.373 120.702 120.400 -0.119 0.000 2.117 25 D HA -0.183 4.457 4.640 0.000 0.000 0.197 25 D C 2.167 178.345 176.300 -0.202 0.000 0.987 25 D CA 1.413 55.345 54.000 -0.113 0.000 0.829 25 D CB -0.416 40.341 40.800 -0.071 0.000 0.961 25 D HN 0.368 nan 8.370 nan 0.000 0.460 26 I N 0.050 120.450 120.570 -0.283 0.000 2.546 26 I HA -0.169 4.001 4.170 0.000 0.000 0.255 26 I C 1.501 177.583 176.117 -0.059 0.000 1.163 26 I CA 0.743 61.933 61.300 -0.184 0.000 1.457 26 I CB -0.058 37.829 38.000 -0.188 0.000 1.092 26 I HN -0.186 nan 8.210 nan 0.000 0.434 27 F N 0.364 120.190 119.950 -0.207 0.000 2.098 27 F HA -0.019 4.508 4.527 0.000 0.000 0.294 27 F C 2.455 178.086 175.800 -0.282 0.000 1.107 27 F CA 1.393 59.249 58.000 -0.240 0.000 1.234 27 F CB -1.760 37.049 39.000 -0.318 0.000 1.002 27 F HN 0.015 nan 8.300 nan 0.000 0.472 28 V N -0.654 119.118 119.914 -0.236 0.000 3.546 28 V HA -0.007 4.113 4.120 0.000 0.000 0.272 28 V C 0.702 176.717 176.094 -0.131 0.000 1.228 28 V CA 0.063 62.204 62.300 -0.266 0.000 1.184 28 V CB -1.865 29.678 31.823 -0.467 0.000 0.886 28 V HN 0.084 nan 8.190 nan 0.000 0.508 29 L N 2.048 123.221 121.223 -0.082 0.000 2.455 29 L HA 0.520 4.860 4.340 0.000 0.000 0.272 29 L C 1.515 178.363 176.870 -0.037 0.000 1.174 29 L CA 0.941 55.752 54.840 -0.048 0.000 0.869 29 L CB 0.376 42.418 42.059 -0.029 0.000 1.130 29 L HN 0.552 nan 8.230 nan 0.000 0.474 30 G N 2.592 111.374 108.800 -0.030 0.000 2.148 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 30 G C 0.212 175.096 174.900 -0.026 0.000 0.981 30 G CA 0.034 45.120 45.100 -0.023 0.000 0.670 30 G HN 0.929 nan 8.290 nan 0.000 0.528 31 A N -0.075 122.724 122.820 -0.035 0.000 2.274 31 A HA 0.769 5.089 4.320 0.000 0.000 0.309 31 A C 0.989 178.564 177.584 -0.016 0.000 1.226 31 A CA 0.902 52.919 52.037 -0.033 0.000 0.853 31 A CB 0.786 19.752 19.000 -0.057 0.000 1.146 31 A HN 0.552 nan 8.150 nan 0.000 0.518 32 E N 1.930 122.125 120.200 -0.008 0.000 2.021 32 E HA -0.293 4.057 4.350 0.000 0.000 0.200 32 E C 0.872 177.478 176.600 0.009 0.000 1.015 32 E CA 2.228 58.629 56.400 0.000 0.000 0.824 32 E CB -0.034 29.667 29.700 0.002 0.000 0.762 32 E HN 0.862 nan 8.360 nan 0.000 0.454 33 D N -1.529 118.880 120.400 0.016 0.000 2.349 33 D HA 0.090 4.730 4.640 0.000 0.000 0.224 33 D C 1.047 177.375 176.300 0.047 0.000 1.029 33 D CA 0.709 54.728 54.000 0.031 0.000 0.879 33 D CB 0.293 41.115 40.800 0.038 0.000 0.906 33 D HN 0.407 nan 8.370 nan 0.000 0.528 34 G N -0.852 107.966 108.800 0.031 0.000 2.176 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 34 G C 0.089 175.039 174.900 0.084 0.000 1.024 34 G CA 0.336 45.462 45.100 0.045 0.000 0.755 34 G HN 0.452 nan 8.290 nan 0.000 0.507 35 S N -1.052 114.673 115.700 0.043 0.000 2.634 35 S HA 0.737 5.207 4.470 0.000 0.000 0.296 35 S C 0.179 174.755 174.600 -0.040 0.000 1.104 35 S CA -0.756 57.491 58.200 0.078 0.000 0.920 35 S CB 1.714 64.988 63.200 0.123 0.000 1.111 35 S HN 0.386 nan 8.310 nan 0.000 0.493 36 I N 2.808 123.362 120.570 -0.026 0.000 2.301 36 I HA 0.239 4.409 4.170 0.000 0.000 0.292 36 I C 0.747 176.865 176.117 0.002 0.000 1.046 36 I CA -0.075 61.192 61.300 -0.056 0.000 1.282 36 I CB 0.587 38.564 38.000 -0.037 0.000 1.409 36 I HN 0.643 nan 8.210 nan 0.000 0.484 37 S N 2.518 118.207 115.700 -0.019 0.000 2.718 37 S HA 0.278 4.748 4.470 0.000 0.000 0.292 37 S C 1.302 175.892 174.600 -0.018 0.000 1.125 37 S CA 0.011 58.207 58.200 -0.006 0.000 1.013 37 S CB 1.191 64.386 63.200 -0.008 0.000 1.192 37 S HN 0.696 nan 8.310 nan 0.000 0.535 38 T N -2.036 112.509 114.554 -0.014 0.000 3.007 38 T HA -0.019 4.331 4.350 0.000 0.000 0.270 38 T C 1.469 176.148 174.700 -0.034 0.000 1.107 38 T CA 1.170 63.257 62.100 -0.022 0.000 1.118 38 T CB -0.434 68.425 68.868 -0.015 0.000 0.889 38 T HN 0.630 nan 8.240 nan 0.000 0.506 39 K N 0.907 121.287 120.400 -0.034 0.000 2.001 39 K HA -0.100 4.220 4.320 0.000 0.000 0.208 39 K C 2.285 178.850 176.600 -0.059 0.000 1.048 39 K CA 1.506 57.769 56.287 -0.039 0.000 0.932 39 K CB -0.044 32.437 32.500 -0.031 0.000 0.715 39 K HN 0.264 nan 8.250 nan 0.000 0.437 40 E N 0.830 120.989 120.200 -0.069 0.000 2.072 40 E HA -0.158 4.192 4.350 0.000 0.000 0.191 40 E C 1.730 178.235 176.600 -0.159 0.000 0.985 40 E CA 0.713 57.051 56.400 -0.103 0.000 0.801 40 E CB -0.147 29.492 29.700 -0.101 0.000 0.750 40 E HN 0.189 nan 8.360 nan 0.000 0.452 41 L N 0.072 121.219 121.223 -0.128 0.000 2.083 41 L HA 0.007 4.347 4.340 0.000 0.000 0.209 41 L C 1.998 178.787 176.870 -0.135 0.000 1.083 41 L CA 2.165 56.920 54.840 -0.142 0.000 0.752 41 L CB -0.823 41.199 42.059 -0.063 0.000 0.899 41 L HN 0.178 nan 8.230 nan 0.000 0.433 42 G N -0.978 107.765 108.800 -0.095 0.000 2.421 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 42 G C 1.676 176.522 174.900 -0.090 0.000 1.143 42 G CA 0.670 45.724 45.100 -0.077 0.000 0.784 42 G HN 0.434 nan 8.290 nan 0.000 0.541 43 K N 0.306 120.643 120.400 -0.104 0.000 2.002 43 K HA -0.070 4.250 4.320 0.000 0.000 0.209 43 K C 2.534 179.054 176.600 -0.134 0.000 1.048 43 K CA 1.504 57.732 56.287 -0.098 0.000 0.930 43 K CB -0.320 32.126 32.500 -0.090 0.000 0.714 43 K HN 0.153 nan 8.250 nan 0.000 0.438 44 V N 1.794 121.562 119.914 -0.243 0.000 2.255 44 V HA -0.308 3.812 4.120 0.000 0.000 0.247 44 V C 2.493 178.472 176.094 -0.193 0.000 1.051 44 V CA 2.175 64.267 62.300 -0.346 0.000 1.018 44 V CB -0.443 30.902 31.823 -0.795 0.000 0.641 44 V HN 0.423 nan 8.190 nan 0.000 0.445 45 M N -0.966 118.539 119.600 -0.159 0.000 2.202 45 M HA -0.191 4.289 4.480 0.000 0.000 0.262 45 M C 2.434 178.702 176.300 -0.054 0.000 1.063 45 M CA 1.697 56.946 55.300 -0.086 0.000 1.097 45 M CB -0.478 32.081 32.600 -0.068 0.000 1.382 45 M HN 0.251 nan 8.290 nan 0.000 0.413 46 R N 0.678 121.144 120.500 -0.057 0.000 2.062 46 R HA -0.086 4.254 4.340 0.000 0.000 0.229 46 R C 2.249 178.534 176.300 -0.024 0.000 1.128 46 R CA 1.638 57.717 56.100 -0.035 0.000 0.960 46 R CB -0.402 29.878 30.300 -0.034 0.000 0.855 46 R HN 0.495 nan 8.270 nan 0.000 0.432 47 M N -0.206 119.378 119.600 -0.026 0.000 2.539 47 M HA -0.047 4.433 4.480 0.000 0.000 0.261 47 M C 0.967 177.269 176.300 0.003 0.000 1.069 47 M CA 1.601 56.897 55.300 -0.007 0.000 1.081 47 M CB -0.075 32.525 32.600 0.001 0.000 1.412 47 M HN 0.034 nan 8.290 nan 0.000 0.482 48 L N 0.650 121.872 121.223 -0.003 0.000 2.700 48 L HA 0.391 4.731 4.340 0.000 0.000 0.234 48 L C 1.232 178.106 176.870 0.006 0.000 1.156 48 L CA 0.356 55.202 54.840 0.010 0.000 0.946 48 L CB -0.186 41.881 42.059 0.013 0.000 1.216 48 L HN 0.735 nan 8.230 nan 0.000 0.493 49 G N -0.494 108.306 108.800 -0.000 0.000 2.179 49 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 49 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 49 G C 0.304 175.202 174.900 -0.004 0.000 0.977 49 G CA -0.103 44.996 45.100 -0.000 0.000 0.641 49 G HN 0.347 nan 8.290 nan 0.000 0.533 50 Q N -0.247 119.548 119.800 -0.008 0.000 2.212 50 Q HA 0.599 4.939 4.340 0.000 0.000 0.238 50 Q C -0.043 175.948 176.000 -0.014 0.000 0.955 50 Q CA -0.655 55.142 55.803 -0.010 0.000 0.906 50 Q CB 1.171 29.902 28.738 -0.012 0.000 1.215 50 Q HN 0.317 nan 8.270 nan 0.000 0.478 51 N N 1.034 119.726 118.700 -0.013 0.000 2.687 51 N HA 0.202 4.942 4.740 0.000 0.000 0.275 51 N C -2.581 172.920 175.510 -0.014 0.000 1.789 51 N CA -1.043 51.998 53.050 -0.014 0.000 0.806 51 N CB 0.560 39.041 38.487 -0.011 0.000 1.256 51 N HN 0.280 nan 8.380 nan 0.000 0.500 52 P HA 0.160 nan 4.420 nan 0.000 0.271 52 P C -0.182 177.109 177.300 -0.015 0.000 1.216 52 P CA -0.078 63.013 63.100 -0.016 0.000 0.776 52 P CB 0.791 32.479 31.700 -0.020 0.000 0.881 53 T N -0.266 114.281 114.554 -0.012 0.000 2.904 53 T HA 0.204 4.554 4.350 0.000 0.000 0.290 53 T C -1.770 172.923 174.700 -0.012 0.000 1.018 53 T CA -1.650 60.443 62.100 -0.011 0.000 1.075 53 T CB 0.348 69.211 68.868 -0.008 0.000 0.986 53 T HN 0.137 nan 8.240 nan 0.000 0.523 54 P HA -0.165 nan 4.420 nan 0.000 0.218 54 P C 1.117 178.411 177.300 -0.009 0.000 1.150 54 P CA 1.248 64.341 63.100 -0.011 0.000 0.841 54 P CB 0.044 31.738 31.700 -0.009 0.000 0.784 55 E N -0.563 119.632 120.200 -0.007 0.000 2.106 55 E HA -0.153 4.197 4.350 0.000 0.000 0.192 55 E C 1.884 178.480 176.600 -0.006 0.000 0.984 55 E CA 1.013 57.410 56.400 -0.006 0.000 0.806 55 E CB -0.673 29.024 29.700 -0.005 0.000 0.750 55 E HN 0.430 nan 8.360 nan 0.000 0.458 56 E N 0.289 120.484 120.200 -0.008 0.000 2.150 56 E HA -0.108 4.242 4.350 0.000 0.000 0.193 56 E C 1.945 178.538 176.600 -0.011 0.000 0.985 56 E CA 0.610 57.004 56.400 -0.010 0.000 0.814 56 E CB -0.035 29.659 29.700 -0.011 0.000 0.752 56 E HN 0.230 nan 8.360 nan 0.000 0.466 57 L N 0.426 121.641 121.223 -0.012 0.000 2.023 57 L HA -0.185 4.155 4.340 0.000 0.000 0.205 57 L C 2.694 179.560 176.870 -0.007 0.000 1.073 57 L CA 1.003 55.835 54.840 -0.013 0.000 0.745 57 L CB -0.337 41.711 42.059 -0.018 0.000 0.900 57 L HN 0.102 nan 8.230 nan 0.000 0.435 58 Q N 0.495 120.292 119.800 -0.006 0.000 2.096 58 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 58 Q C 1.981 177.980 176.000 -0.000 0.000 0.982 58 Q CA 2.027 57.829 55.803 -0.002 0.000 0.850 58 Q CB -0.112 28.625 28.738 -0.002 0.000 0.901 58 Q HN 0.421 nan 8.270 nan 0.000 0.422 59 E N -0.782 119.416 120.200 -0.003 0.000 2.038 59 E HA -0.238 4.113 4.350 0.000 0.000 0.195 59 E C 1.895 178.491 176.600 -0.005 0.000 1.000 59 E CA 1.587 57.985 56.400 -0.003 0.000 0.803 59 E CB -0.158 29.539 29.700 -0.005 0.000 0.750 59 E HN 0.436 nan 8.360 nan 0.000 0.448 60 M N 0.340 119.935 119.600 -0.008 0.000 2.065 60 M HA -0.206 4.274 4.480 0.000 0.000 0.259 60 M C 2.417 178.714 176.300 -0.005 0.000 1.069 60 M CA 1.599 56.892 55.300 -0.012 0.000 1.110 60 M CB -0.374 32.219 32.600 -0.012 0.000 1.328 60 M HN 0.229 nan 8.290 nan 0.000 0.405 61 I N 0.086 120.660 120.570 0.007 0.000 2.226 61 I HA -0.309 3.861 4.170 0.000 0.000 0.245 61 I C 1.865 177.992 176.117 0.017 0.000 1.100 61 I CA 1.199 62.511 61.300 0.020 0.000 1.374 61 I CB -0.686 37.328 38.000 0.024 0.000 1.057 61 I HN 0.315 nan 8.210 nan 0.000 0.413 62 D N 0.506 120.912 120.400 0.010 0.000 2.178 62 D HA -0.215 4.425 4.640 0.000 0.000 0.202 62 D C 1.952 178.256 176.300 0.006 0.000 0.974 62 D CA 0.968 54.974 54.000 0.010 0.000 0.841 62 D CB -0.232 40.573 40.800 0.008 0.000 0.953 62 D HN 0.450 nan 8.370 nan 0.000 0.478 63 E N 0.775 120.973 120.200 -0.002 0.000 2.219 63 E HA -0.170 4.180 4.350 0.000 0.000 0.198 63 E C 1.484 178.073 176.600 -0.018 0.000 0.998 63 E CA 1.109 57.503 56.400 -0.010 0.000 0.818 63 E CB 0.289 29.975 29.700 -0.024 0.000 0.741 63 E HN 0.238 nan 8.360 nan 0.000 0.477 64 V N -2.376 117.527 119.914 -0.018 0.000 3.252 64 V HA 0.205 4.325 4.120 0.000 0.000 0.320 64 V C 0.159 176.254 176.094 0.002 0.000 1.459 64 V CA -0.123 62.162 62.300 -0.026 0.000 1.095 64 V CB 0.725 32.509 31.823 -0.064 0.000 0.997 64 V HN -0.023 nan 8.190 nan 0.000 0.469 65 D N 1.855 122.264 120.400 0.015 0.000 2.896 65 D HA 0.169 4.809 4.640 0.000 0.000 0.240 65 D C 1.436 177.749 176.300 0.021 0.000 1.193 65 D CA 0.007 54.023 54.000 0.026 0.000 0.983 65 D CB 0.437 41.255 40.800 0.030 0.000 1.074 65 D HN 0.348 nan 8.370 nan 0.000 0.496 66 E N 0.616 120.827 120.200 0.018 0.000 2.160 66 E HA -0.171 4.179 4.350 0.000 0.000 0.195 66 E C 1.214 177.825 176.600 0.018 0.000 0.991 66 E CA 0.833 57.243 56.400 0.018 0.000 0.810 66 E CB 0.001 29.711 29.700 0.017 0.000 0.742 66 E HN 0.669 nan 8.360 nan 0.000 0.466 67 D N 0.165 120.577 120.400 0.021 0.000 2.324 67 D HA -0.000 4.640 4.640 0.000 0.000 0.235 67 D C 0.548 176.861 176.300 0.022 0.000 1.095 67 D CA 0.516 54.528 54.000 0.021 0.000 0.871 67 D CB -0.531 40.284 40.800 0.025 0.000 0.906 67 D HN 0.036 nan 8.370 nan 0.000 0.522 68 G N 1.040 109.853 108.800 0.021 0.000 2.222 68 G HA2 -0.203 3.757 3.960 0.000 0.000 0.234 68 G HA3 -0.203 3.757 3.960 0.000 0.000 0.234 68 G C 0.507 175.420 174.900 0.022 0.000 0.698 68 G CA 0.663 45.775 45.100 0.020 0.000 1.094 68 G HN 0.700 nan 8.290 nan 0.000 0.316 69 S N 0.254 115.970 115.700 0.027 0.000 2.904 69 S HA 0.458 4.929 4.470 0.000 0.000 0.260 69 S C 1.908 176.526 174.600 0.029 0.000 1.000 69 S CA 0.932 59.149 58.200 0.029 0.000 1.274 69 S CB 0.535 63.757 63.200 0.037 0.000 1.196 69 S HN 2.455 nan 8.310 nan 0.000 0.678 70 G N 1.800 110.616 108.800 0.027 0.000 2.205 70 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 70 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 70 G C 0.323 175.242 174.900 0.031 0.000 0.977 70 G CA 1.224 46.339 45.100 0.024 0.000 0.652 70 G HN 1.563 nan 8.290 nan 0.000 0.539 71 T N -3.332 111.249 114.554 0.044 0.000 2.907 71 T HA 0.733 5.083 4.350 0.000 0.000 0.290 71 T C -0.681 174.073 174.700 0.090 0.000 1.066 71 T CA -0.403 61.733 62.100 0.061 0.000 1.012 71 T CB 2.952 71.858 68.868 0.064 0.000 1.184 71 T HN 0.774 nan 8.240 nan 0.000 0.522 72 V N 2.917 122.910 119.914 0.132 0.000 2.444 72 V HA 0.466 4.587 4.120 0.000 0.000 0.294 72 V C -0.596 175.693 176.094 0.324 0.000 1.022 72 V CA -0.841 61.576 62.300 0.195 0.000 0.850 72 V CB 1.250 33.206 31.823 0.221 0.000 0.992 72 V HN 1.141 nan 8.190 nan 0.000 0.426 73 D N 2.879 123.440 120.400 0.268 0.000 2.437 73 D HA 0.204 4.844 4.640 0.000 0.000 0.259 73 D C 1.057 177.423 176.300 0.110 0.000 1.118 73 D CA -0.820 53.352 54.000 0.286 0.000 1.017 73 D CB 0.711 41.599 40.800 0.146 0.000 1.120 73 D HN 0.236 nan 8.370 nan 0.000 0.541 74 F N 0.657 120.240 119.950 -0.613 0.000 2.087 74 F HA -0.243 4.284 4.527 0.000 0.000 0.299 74 F C 1.499 177.201 175.800 -0.163 0.000 1.100 74 F CA 2.015 59.575 58.000 -0.733 0.000 1.226 74 F CB -0.429 38.072 39.000 -0.833 0.000 0.983 74 F HN 0.254 nan 8.300 nan 0.000 0.479 75 D N 0.159 120.402 120.400 -0.263 0.000 2.123 75 D HA -0.181 4.459 4.640 0.000 0.000 0.196 75 D C 2.159 178.334 176.300 -0.208 0.000 0.992 75 D CA 1.767 55.599 54.000 -0.280 0.000 0.833 75 D CB -0.411 40.322 40.800 -0.112 0.000 0.954 75 D HN 0.530 nan 8.370 nan 0.000 0.455 76 E N -0.751 119.402 120.200 -0.078 0.000 2.208 76 E HA -0.098 4.252 4.350 0.000 0.000 0.193 76 E C 1.705 178.296 176.600 -0.016 0.000 0.988 76 E CA 0.072 56.454 56.400 -0.030 0.000 0.828 76 E CB -0.082 29.645 29.700 0.046 0.000 0.763 76 E HN 0.226 nan 8.360 nan 0.000 0.478 77 F N 1.460 121.329 119.950 -0.135 0.000 2.146 77 F HA -0.084 4.444 4.527 0.000 0.000 0.298 77 F C 1.783 177.418 175.800 -0.275 0.000 1.096 77 F CA 1.081 59.032 58.000 -0.081 0.000 1.275 77 F CB -0.111 38.976 39.000 0.144 0.000 1.008 77 F HN -0.097 nan 8.300 nan 0.000 0.480 78 L N -0.754 120.149 121.223 -0.533 0.000 2.083 78 L HA -0.231 4.109 4.340 0.000 0.000 0.209 78 L C 2.382 178.929 176.870 -0.538 0.000 1.083 78 L CA 1.007 55.441 54.840 -0.676 0.000 0.752 78 L CB -0.886 40.825 42.059 -0.580 0.000 0.899 78 L HN 0.008 nan 8.230 nan 0.000 0.433 79 V N -0.364 119.320 119.914 -0.383 0.000 2.295 79 V HA -0.362 3.758 4.120 0.000 0.000 0.246 79 V C 2.443 178.283 176.094 -0.423 0.000 1.049 79 V CA 2.066 64.167 62.300 -0.332 0.000 1.024 79 V CB -0.367 31.321 31.823 -0.224 0.000 0.648 79 V HN 0.454 nan 8.190 nan 0.000 0.447 80 M N -1.170 118.196 119.600 -0.391 0.000 2.108 80 M HA -0.230 4.250 4.480 0.000 0.000 0.261 80 M C 2.223 178.257 176.300 -0.443 0.000 1.066 80 M CA 1.941 57.024 55.300 -0.362 0.000 1.107 80 M CB -0.111 32.339 32.600 -0.250 0.000 1.356 80 M HN 0.230 nan 8.290 nan 0.000 0.406 81 M N -0.638 118.570 119.600 -0.653 0.000 2.099 81 M HA -0.143 4.337 4.480 0.000 0.000 0.262 81 M C 2.177 178.233 176.300 -0.407 0.000 1.067 81 M CA 1.336 56.247 55.300 -0.649 0.000 1.124 81 M CB -1.353 30.535 32.600 -1.186 0.000 1.353 81 M HN 0.201 nan 8.290 nan 0.000 0.410 82 V N 0.405 120.083 119.914 -0.394 0.000 2.237 82 V HA -0.293 3.827 4.120 0.000 0.000 0.245 82 V C 2.509 178.472 176.094 -0.218 0.000 1.046 82 V CA 1.727 63.888 62.300 -0.232 0.000 1.007 82 V CB -0.687 31.032 31.823 -0.173 0.000 0.638 82 V HN 0.431 nan 8.190 nan 0.000 0.445 83 R N 0.127 120.377 120.500 -0.417 0.000 2.171 83 R HA -0.131 4.209 4.340 0.000 0.000 0.226 83 R C 1.589 177.766 176.300 -0.206 0.000 1.113 83 R CA 1.729 57.533 56.100 -0.493 0.000 0.887 83 R CB -0.798 29.051 30.300 -0.751 0.000 0.830 83 R HN 0.443 nan 8.270 nan 0.000 0.432 84 S N 0.000 115.582 115.700 -0.197 0.000 2.498 84 S HA 0.000 4.470 4.470 0.000 0.000 0.327 84 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 84 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 84 S HN 0.000 nan 8.310 nan 0.000 0.517