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 3foo_1_K DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N 0.060 120.461 120.400 0.002 0.000 2.411 2 D HA 0.432 5.072 4.640 -0.000 0.000 0.251 2 D C 1.324 177.636 176.300 0.020 0.000 1.201 2 D CA -0.506 53.499 54.000 0.009 0.000 0.996 2 D CB 0.265 41.072 40.800 0.012 0.000 1.101 2 D HN 0.419 nan 8.370 nan 0.000 0.504 3 L N -0.446 120.800 121.223 0.040 0.000 1.997 3 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 3 L C 2.227 179.143 176.870 0.077 0.000 1.074 3 L CA 2.018 56.904 54.840 0.078 0.000 0.763 3 L CB -0.373 41.762 42.059 0.126 0.000 0.890 3 L HN 0.483 nan 8.230 nan 0.000 0.434 4 E N -0.231 120.004 120.200 0.057 0.000 2.058 4 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 4 E C 1.842 178.468 176.600 0.043 0.000 0.997 4 E CA 1.530 57.960 56.400 0.049 0.000 0.801 4 E CB -0.197 29.522 29.700 0.032 0.000 0.746 4 E HN 0.471 nan 8.360 nan 0.000 0.450 5 D N 0.375 120.794 120.400 0.031 0.000 2.123 5 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 5 D C 1.551 177.868 176.300 0.028 0.000 0.992 5 D CA 0.864 54.879 54.000 0.024 0.000 0.833 5 D CB -0.322 40.487 40.800 0.015 0.000 0.954 5 D HN 0.147 nan 8.370 nan 0.000 0.455 6 N N 0.222 118.940 118.700 0.030 0.000 2.188 6 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 6 N C 1.870 177.417 175.510 0.062 0.000 1.018 6 N CA 0.662 53.729 53.050 0.028 0.000 0.858 6 N CB -0.174 38.313 38.487 -0.000 0.000 0.989 6 N HN 0.198 nan 8.380 nan 0.000 0.426 7 M N 0.956 120.610 119.600 0.090 0.000 2.132 7 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 7 M C 2.050 178.402 176.300 0.085 0.000 1.065 7 M CA 1.023 56.395 55.300 0.120 0.000 1.122 7 M CB -1.058 31.624 32.600 0.137 0.000 1.365 7 M HN 0.172 nan 8.290 nan 0.000 0.411 8 E N -0.108 120.128 120.200 0.060 0.000 2.097 8 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 8 E C 1.745 178.370 176.600 0.041 0.000 1.000 8 E CA 2.076 58.502 56.400 0.044 0.000 0.804 8 E CB 0.154 29.873 29.700 0.032 0.000 0.740 8 E HN 0.435 nan 8.360 nan 0.000 0.454 9 T N 0.749 115.326 114.554 0.038 0.000 2.746 9 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 9 T C 1.610 176.333 174.700 0.039 0.000 1.039 9 T CA 0.788 62.907 62.100 0.032 0.000 1.142 9 T CB -0.136 68.747 68.868 0.024 0.000 0.866 9 T HN 0.040 nan 8.240 nan 0.000 0.444 10 L N 1.736 122.991 121.223 0.055 0.000 2.017 10 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 10 L C 2.328 179.232 176.870 0.057 0.000 1.073 10 L CA 1.568 56.446 54.840 0.063 0.000 0.745 10 L CB -1.272 40.844 42.059 0.095 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 N N -0.336 118.403 118.700 0.064 0.000 2.039 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 11 N C 1.518 177.052 175.510 0.039 0.000 1.044 11 N CA 1.585 54.668 53.050 0.056 0.000 0.847 11 N CB -0.149 38.373 38.487 0.058 0.000 1.030 11 N HN 0.249 nan 8.380 nan 0.000 0.422 12 D N -0.319 120.101 120.400 0.034 0.000 2.133 12 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 12 D C 1.471 177.785 176.300 0.022 0.000 0.997 12 D CA 1.121 55.136 54.000 0.025 0.000 0.840 12 D CB -0.577 40.236 40.800 0.022 0.000 0.947 12 D HN 0.419 nan 8.370 nan 0.000 0.452 13 N N -0.428 118.286 118.700 0.024 0.000 2.300 13 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 13 N C 1.591 177.112 175.510 0.019 0.000 1.016 13 N CA 0.044 53.106 53.050 0.020 0.000 0.876 13 N CB -0.023 38.476 38.487 0.019 0.000 0.979 13 N HN -0.015 nan 8.380 nan 0.000 0.432 14 L N 1.695 122.932 121.223 0.023 0.000 2.042 14 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 14 L C 1.747 178.628 176.870 0.018 0.000 1.076 14 L CA 1.716 56.568 54.840 0.021 0.000 0.749 14 L CB -0.261 41.814 42.059 0.025 0.000 0.893 14 L HN 0.080 nan 8.230 nan 0.000 0.432 15 K N -1.426 118.985 120.400 0.019 0.000 2.026 15 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 15 K C 1.952 178.559 176.600 0.013 0.000 1.048 15 K CA 1.600 57.897 56.287 0.016 0.000 0.929 15 K CB -0.420 32.090 32.500 0.017 0.000 0.713 15 K HN 0.210 nan 8.250 nan 0.000 0.439 16 V N 2.068 121.990 119.914 0.012 0.000 2.255 16 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 16 V C 2.258 178.357 176.094 0.009 0.000 1.051 16 V CA 1.812 64.118 62.300 0.010 0.000 1.018 16 V CB -0.457 31.372 31.823 0.010 0.000 0.641 16 V HN 0.267 nan 8.190 nan 0.000 0.445 17 I N -0.129 120.446 120.570 0.010 0.000 2.151 17 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 17 I C 2.539 178.661 176.117 0.008 0.000 1.080 17 I CA 1.873 63.178 61.300 0.009 0.000 1.339 17 I CB -0.547 37.458 38.000 0.010 0.000 1.039 17 I HN 0.388 nan 8.210 nan 0.000 0.409 18 E N 0.646 120.851 120.200 0.009 0.000 2.209 18 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 18 E C 1.677 178.281 176.600 0.007 0.000 0.993 18 E CA 1.161 57.565 56.400 0.008 0.000 0.819 18 E CB -0.031 29.674 29.700 0.009 0.000 0.745 18 E HN 0.522 nan 8.360 nan 0.000 0.477 19 K N -0.425 119.980 120.400 0.007 0.000 2.374 19 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 19 K C 0.153 176.756 176.600 0.005 0.000 1.040 19 K CA -0.196 56.095 56.287 0.006 0.000 1.085 19 K CB 1.259 33.763 32.500 0.007 0.000 0.873 19 K HN -0.054 nan 8.250 nan 0.000 0.539 20 A N 1.275 124.099 122.820 0.005 0.000 2.386 20 A HA 0.046 4.366 4.320 -0.000 0.000 0.248 20 A C 0.322 177.908 177.584 0.004 0.000 1.082 20 A CA -0.001 52.039 52.037 0.004 0.000 0.789 20 A CB 0.368 19.371 19.000 0.005 0.000 1.025 20 A HN 0.064 nan 8.150 nan 0.000 0.490 21 D N -0.544 119.858 120.400 0.003 0.000 2.392 21 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 21 D C -0.039 176.262 176.300 0.002 0.000 1.046 21 D CA 0.688 54.689 54.000 0.002 0.000 0.865 21 D CB 0.049 40.850 40.800 0.002 0.000 0.969 21 D HN 0.792 nan 8.370 nan 0.000 0.509 22 N N -1.859 116.842 118.700 0.002 0.000 2.357 22 N HA 0.512 5.252 4.740 -0.000 0.000 0.284 22 N C 0.230 175.740 175.510 0.000 0.000 1.236 22 N CA -0.531 52.520 53.050 0.000 0.000 0.774 22 N CB 1.625 40.112 38.487 -0.000 0.000 1.534 22 N HN -0.212 nan 8.380 nan 0.000 0.478 23 A N 0.506 123.325 122.820 -0.001 0.000 2.014 23 A HA 0.175 4.494 4.320 -0.000 0.000 0.218 23 A C 2.056 179.639 177.584 -0.003 0.000 1.163 23 A CA 1.336 53.372 52.037 -0.002 0.000 0.652 23 A CB -1.185 17.812 19.000 -0.005 0.000 0.808 23 A HN 0.828 nan 8.150 nan 0.000 0.449 24 A N -0.517 122.301 122.820 -0.003 0.000 1.898 24 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 24 A C 2.116 179.700 177.584 -0.001 0.000 1.181 24 A CA 1.553 53.587 52.037 -0.003 0.000 0.620 24 A CB -0.479 18.518 19.000 -0.004 0.000 0.819 24 A HN 0.613 nan 8.150 nan 0.000 0.442 25 Q N -0.509 119.291 119.800 0.000 0.000 2.119 25 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 25 Q C 2.177 178.179 176.000 0.003 0.000 0.972 25 Q CA 1.547 57.352 55.803 0.002 0.000 0.847 25 Q CB -0.267 28.473 28.738 0.003 0.000 0.903 25 Q HN 0.515 nan 8.270 nan 0.000 0.433 26 V N 1.280 121.196 119.914 0.003 0.000 2.307 26 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 26 V C 2.272 178.369 176.094 0.005 0.000 1.045 26 V CA 1.851 64.154 62.300 0.005 0.000 1.024 26 V CB -0.518 31.308 31.823 0.005 0.000 0.651 26 V HN 0.308 nan 8.190 nan 0.000 0.449 27 K N -0.000 120.401 120.400 0.002 0.000 2.063 27 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 27 K C 1.938 178.539 176.600 0.002 0.000 1.048 27 K CA 2.199 58.487 56.287 0.001 0.000 0.928 27 K CB -0.262 32.235 32.500 -0.004 0.000 0.713 27 K HN 0.525 nan 8.250 nan 0.000 0.442 28 D N -0.375 120.026 120.400 0.002 0.000 2.144 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 28 D C 1.600 177.903 176.300 0.004 0.000 0.978 28 D CA 1.239 55.240 54.000 0.002 0.000 0.833 28 D CB 0.058 40.859 40.800 0.001 0.000 0.961 28 D HN 0.311 nan 8.370 nan 0.000 0.470 29 A N -0.204 122.619 122.820 0.006 0.000 1.968 29 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 29 A C 2.276 179.866 177.584 0.010 0.000 1.169 29 A CA 0.661 52.703 52.037 0.008 0.000 0.638 29 A CB -0.595 18.410 19.000 0.009 0.000 0.812 29 A HN 0.336 nan 8.150 nan 0.000 0.446 30 L N -0.742 120.487 121.223 0.009 0.000 2.109 30 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 30 L C 2.691 179.566 176.870 0.009 0.000 1.086 30 L CA 1.582 56.428 54.840 0.010 0.000 0.760 30 L CB -0.737 41.328 42.059 0.010 0.000 0.910 30 L HN 0.312 nan 8.230 nan 0.000 0.437 31 T N -0.475 114.083 114.554 0.006 0.000 2.746 31 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 31 T C 1.867 176.569 174.700 0.004 0.000 1.039 31 T CA 1.183 63.285 62.100 0.004 0.000 1.142 31 T CB -0.084 68.785 68.868 0.002 0.000 0.866 31 T HN 0.281 nan 8.240 nan 0.000 0.444 32 K N 0.571 120.974 120.400 0.005 0.000 2.211 32 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 32 K C 2.277 178.882 176.600 0.008 0.000 1.050 32 K CA 0.868 57.158 56.287 0.005 0.000 0.945 32 K CB -0.163 32.340 32.500 0.006 0.000 0.732 32 K HN 0.349 nan 8.250 nan 0.000 0.451 33 M N -0.021 119.586 119.600 0.013 0.000 2.200 33 M HA -0.101 4.378 4.480 -0.000 0.000 0.265 33 M C 2.326 178.636 176.300 0.017 0.000 1.066 33 M CA 1.249 56.561 55.300 0.020 0.000 1.127 33 M CB -0.078 32.536 32.600 0.023 0.000 1.379 33 M HN 0.066 nan 8.290 nan 0.000 0.420 34 R N 0.403 120.910 120.500 0.011 0.000 2.092 34 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 34 R C 2.076 178.374 176.300 -0.003 0.000 1.119 34 R CA 1.499 57.604 56.100 0.008 0.000 0.970 34 R CB -0.107 30.196 30.300 0.006 0.000 0.864 34 R HN 0.336 nan 8.270 nan 0.000 0.440 35 A N 0.411 123.226 122.820 -0.008 0.000 1.930 35 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 35 A C 2.259 179.823 177.584 -0.034 0.000 1.176 35 A CA 1.220 53.245 52.037 -0.019 0.000 0.632 35 A CB -0.495 18.497 19.000 -0.013 0.000 0.819 35 A HN 0.477 nan 8.150 nan 0.000 0.445 36 A N 0.032 122.838 122.820 -0.024 0.000 1.933 36 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 36 A C 2.455 179.994 177.584 -0.075 0.000 1.175 36 A CA 1.948 53.966 52.037 -0.032 0.000 0.628 36 A CB -0.882 18.119 19.000 0.002 0.000 0.814 36 A HN 0.964 nan 8.150 nan 0.000 0.444 37 A N -0.326 122.467 122.820 -0.046 0.000 1.898 37 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 37 A C 2.160 179.592 177.584 -0.253 0.000 1.181 37 A CA 1.410 53.407 52.037 -0.067 0.000 0.620 37 A CB -0.534 18.516 19.000 0.083 0.000 0.819 37 A HN 0.460 nan 8.150 nan 0.000 0.442 38 L N -0.928 120.212 121.223 -0.139 0.000 2.093 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 38 L C 2.342 179.101 176.870 -0.184 0.000 1.085 38 L CA 1.730 56.490 54.840 -0.133 0.000 0.755 38 L CB -0.479 41.546 42.059 -0.058 0.000 0.904 38 L HN 0.417 nan 8.230 nan 0.000 0.435 39 D N -0.127 120.174 120.400 -0.164 0.000 2.117 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 39 D C 2.193 178.363 176.300 -0.215 0.000 0.982 39 D CA 1.188 55.102 54.000 -0.143 0.000 0.828 39 D CB 0.156 40.902 40.800 -0.090 0.000 0.967 39 D HN 0.236 nan 8.370 nan 0.000 0.464 40 A N 0.244 122.853 122.820 -0.351 0.000 1.940 40 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 40 A C 2.119 179.273 177.584 -0.717 0.000 1.176 40 A CA 1.762 53.502 52.037 -0.495 0.000 0.631 40 A CB -0.864 17.748 19.000 -0.646 0.000 0.814 40 A HN 0.399 nan 8.150 nan 0.000 0.446 41 Q N -0.332 118.893 119.800 -0.959 0.000 2.297 41 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 41 Q C 1.458 177.386 176.000 -0.121 0.000 0.981 41 Q CA 1.675 57.121 55.803 -0.595 0.000 0.876 41 Q CB -0.085 28.445 28.738 -0.346 0.000 0.921 41 Q HN 0.695 nan 8.270 nan 0.000 0.446 42 K N -0.554 119.783 120.400 -0.105 0.000 2.400 42 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 42 K C 0.112 176.736 176.600 0.040 0.000 1.033 42 K CA 0.223 56.502 56.287 -0.014 0.000 1.021 42 K CB 0.579 33.058 32.500 -0.036 0.000 0.808 42 K HN 0.104 nan 8.250 nan 0.000 0.505 43 A N 1.161 124.031 122.820 0.082 0.000 2.304 43 A HA 0.325 4.645 4.320 -0.000 0.000 0.301 43 A C -0.268 177.386 177.584 0.117 0.000 1.132 43 A CA -0.440 51.655 52.037 0.096 0.000 0.819 43 A CB 0.590 19.647 19.000 0.094 0.000 1.094 43 A HN 0.061 nan 8.150 nan 0.000 0.492 44 T N 4.682 119.229 114.554 -0.012 0.000 2.744 44 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 44 T C -2.413 172.173 174.700 -0.191 0.000 0.957 44 T CA -0.798 61.215 62.100 -0.144 0.000 1.002 44 T CB 0.809 69.618 68.868 -0.098 0.000 0.919 44 T HN 0.580 nan 8.240 nan 0.000 0.468 45 P HA 0.283 nan 4.420 nan 0.000 0.277 45 P C -2.217 174.989 177.300 -0.157 0.000 1.240 45 P CA -1.889 61.061 63.100 -0.251 0.000 0.798 45 P CB 0.745 32.206 31.700 -0.398 0.000 0.979 46 P HA -0.196 nan 4.420 nan 0.000 0.216 46 P C 1.408 178.682 177.300 -0.044 0.000 1.157 46 P CA 1.931 65.004 63.100 -0.045 0.000 0.880 46 P CB -0.076 31.614 31.700 -0.018 0.000 0.791 47 K N -1.099 119.282 120.400 -0.031 0.000 2.362 47 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 47 K C 1.397 177.983 176.600 -0.023 0.000 1.045 47 K CA 0.993 57.279 56.287 -0.000 0.000 0.936 47 K CB -0.504 32.036 32.500 0.066 0.000 0.747 47 K HN 0.186 nan 8.250 nan 0.000 0.467 48 L N -1.133 120.032 121.223 -0.097 0.000 2.906 48 L HA 0.188 4.528 4.340 -0.000 0.000 0.255 48 L C 1.123 177.935 176.870 -0.098 0.000 1.166 48 L CA -0.129 54.639 54.840 -0.119 0.000 0.977 48 L CB 0.335 42.244 42.059 -0.249 0.000 1.313 48 L HN 0.028 nan 8.230 nan 0.000 0.549 49 E N 1.265 121.419 120.200 -0.076 0.000 2.204 49 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 49 E C 1.131 177.707 176.600 -0.039 0.000 0.990 49 E CA 1.374 57.739 56.400 -0.058 0.000 0.821 49 E CB 0.178 29.850 29.700 -0.046 0.000 0.750 49 E HN 0.505 nan 8.360 nan 0.000 0.477 50 D N 0.010 120.391 120.400 -0.030 0.000 2.413 50 D HA -0.033 4.607 4.640 -0.000 0.000 0.237 50 D C -0.260 176.028 176.300 -0.019 0.000 1.171 50 D CA 0.190 54.178 54.000 -0.020 0.000 0.839 50 D CB 0.211 41.004 40.800 -0.012 0.000 0.950 50 D HN -0.108 nan 8.370 nan 0.000 0.499 51 K N 1.018 121.400 120.400 -0.030 0.000 2.274 51 K HA 0.193 4.513 4.320 -0.000 0.000 0.262 51 K C -0.206 176.379 176.600 -0.025 0.000 0.961 51 K CA -0.665 55.606 56.287 -0.027 0.000 0.833 51 K CB 2.276 34.753 32.500 -0.038 0.000 1.102 51 K HN -0.012 nan 8.250 nan 0.000 0.436 52 S N 3.643 119.335 115.700 -0.013 0.000 2.558 52 S HA 0.006 4.476 4.470 -0.000 0.000 0.291 52 S C -1.052 173.543 174.600 -0.008 0.000 1.306 52 S CA -0.718 57.477 58.200 -0.008 0.000 1.056 52 S CB 0.385 63.583 63.200 -0.002 0.000 0.836 52 S HN 0.387 nan 8.310 nan 0.000 0.504 53 P HA -0.064 nan 4.420 nan 0.000 0.220 53 P C 0.696 178.001 177.300 0.009 0.000 1.148 53 P CA 0.926 64.027 63.100 0.003 0.000 0.803 53 P CB -0.039 31.664 31.700 0.005 0.000 0.782 54 D N -0.373 120.030 120.400 0.006 0.000 2.378 54 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 54 D C 0.433 176.740 176.300 0.011 0.000 1.012 54 D CA 0.257 54.262 54.000 0.008 0.000 0.905 54 D CB -0.512 40.292 40.800 0.006 0.000 0.895 54 D HN -0.044 nan 8.370 nan 0.000 0.532 55 S N 0.109 115.815 115.700 0.010 0.000 2.560 55 S HA 0.051 4.521 4.470 -0.000 0.000 0.284 55 S C -1.426 173.190 174.600 0.026 0.000 1.327 55 S CA -1.220 56.989 58.200 0.014 0.000 1.055 55 S CB 1.221 64.424 63.200 0.005 0.000 0.868 55 S HN 0.052 nan 8.310 nan 0.000 0.506 56 P HA -0.116 nan 4.420 nan 0.000 0.215 56 P C 0.919 178.264 177.300 0.074 0.000 1.157 56 P CA 1.249 64.380 63.100 0.051 0.000 0.874 56 P CB 0.138 31.870 31.700 0.053 0.000 0.790 57 E N -1.133 119.113 120.200 0.077 0.000 2.031 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 57 E C 2.126 178.701 176.600 -0.041 0.000 0.994 57 E CA 1.284 57.738 56.400 0.090 0.000 0.800 57 E CB -0.842 28.920 29.700 0.104 0.000 0.752 57 E HN 0.103 nan 8.360 nan 0.000 0.447 58 M N 0.141 119.717 119.600 -0.039 0.000 2.108 58 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 58 M C 2.358 178.697 176.300 0.065 0.000 1.066 58 M CA 1.174 56.464 55.300 -0.015 0.000 1.107 58 M CB -1.016 31.578 32.600 -0.011 0.000 1.356 58 M HN 0.292 nan 8.290 nan 0.000 0.406 59 C N 0.168 119.499 119.300 0.050 0.000 2.435 59 C HA -0.147 4.312 4.460 -0.000 0.000 0.279 59 C C 2.362 177.392 174.990 0.066 0.000 1.321 59 C CA 1.036 60.087 59.018 0.055 0.000 1.752 59 C CB -1.145 26.616 27.740 0.036 0.000 1.959 59 C HN 0.571 nan 8.230 nan 0.000 0.500 60 D N -0.289 120.160 120.400 0.083 0.000 2.162 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 60 D C 1.836 178.198 176.300 0.104 0.000 0.967 60 D CA 0.732 54.802 54.000 0.117 0.000 0.840 60 D CB -0.261 40.664 40.800 0.207 0.000 0.972 60 D HN 0.388 nan 8.370 nan 0.000 0.482 61 F N 1.318 121.156 119.950 -0.187 0.000 2.091 61 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 61 F C 2.083 177.873 175.800 -0.016 0.000 1.103 61 F CA 1.968 59.812 58.000 -0.259 0.000 1.228 61 F CB -0.598 38.161 39.000 -0.402 0.000 0.984 61 F HN 0.025 nan 8.300 nan 0.000 0.477 62 A N -0.216 122.645 122.820 0.069 0.000 2.066 62 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 62 A C 2.291 179.912 177.584 0.062 0.000 1.157 62 A CA 1.176 53.266 52.037 0.088 0.000 0.670 62 A CB -1.326 17.749 19.000 0.124 0.000 0.804 62 A HN 0.491 nan 8.150 nan 0.000 0.453 63 A N -0.299 122.535 122.820 0.023 0.000 1.929 63 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 63 A C 2.341 179.928 177.584 0.004 0.000 1.176 63 A CA 1.595 53.661 52.037 0.048 0.000 0.628 63 A CB -1.223 17.803 19.000 0.043 0.000 0.816 63 A HN 0.655 nan 8.150 nan 0.000 0.444 64 G N -0.836 107.875 108.800 -0.148 0.000 2.440 64 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 64 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 64 G C 1.331 176.018 174.900 -0.354 0.000 1.154 64 G CA 1.168 46.087 45.100 -0.301 0.000 0.767 64 G HN 0.506 nan 8.290 nan 0.000 0.552 65 F N -0.488 119.371 119.950 -0.152 0.000 2.456 65 F HA 0.108 4.635 4.527 0.000 0.000 0.298 65 F C 2.368 178.148 175.800 -0.034 0.000 1.104 65 F CA 0.992 58.921 58.000 -0.119 0.000 1.435 65 F CB -0.199 38.702 39.000 -0.165 0.000 1.078 65 F HN 0.208 nan 8.300 nan 0.000 0.546 66 H N 0.596 119.703 119.070 0.063 0.000 2.357 66 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 66 H C 2.174 177.505 175.328 0.005 0.000 1.082 66 H CA 1.726 57.793 56.048 0.032 0.000 1.342 66 H CB -0.069 29.704 29.762 0.018 0.000 1.389 66 H HN -0.035 nan 8.280 nan 0.000 0.511 67 I N 0.198 120.737 120.570 -0.051 0.000 2.127 67 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 67 I C 2.504 178.554 176.117 -0.111 0.000 1.075 67 I CA 0.918 62.152 61.300 -0.110 0.000 1.334 67 I CB -1.434 36.526 38.000 -0.067 0.000 1.040 67 I HN 0.324 nan 8.210 nan 0.000 0.405 68 L N 0.454 121.630 121.223 -0.078 0.000 2.043 68 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 68 L C 2.539 179.390 176.870 -0.031 0.000 1.075 68 L CA 1.558 56.370 54.840 -0.048 0.000 0.752 68 L CB -0.454 41.595 42.059 -0.017 0.000 0.891 68 L HN -0.025 nan 8.230 nan 0.000 0.432 69 V N -0.439 119.458 119.914 -0.028 0.000 2.358 69 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 69 V C 2.557 178.605 176.094 -0.077 0.000 1.047 69 V CA 1.736 64.017 62.300 -0.032 0.000 1.035 69 V CB -1.325 30.494 31.823 -0.007 0.000 0.658 69 V HN 0.636 nan 8.190 nan 0.000 0.452 70 G N -1.257 107.451 108.800 -0.154 0.000 2.442 70 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 70 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 70 G C 1.501 176.350 174.900 -0.084 0.000 1.141 70 G CA 0.833 45.846 45.100 -0.144 0.000 0.763 70 G HN 0.545 nan 8.290 nan 0.000 0.554 71 Q N -0.464 119.292 119.800 -0.073 0.000 2.123 71 Q HA 0.106 4.446 4.340 -0.000 0.000 0.199 71 Q C 2.599 178.582 176.000 -0.029 0.000 0.966 71 Q CA 0.604 56.377 55.803 -0.050 0.000 0.845 71 Q CB -0.091 28.618 28.738 -0.049 0.000 0.907 71 Q HN 0.539 nan 8.270 nan 0.000 0.439 72 I N 0.949 121.505 120.570 -0.022 0.000 2.315 72 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 72 I C 1.481 177.599 176.117 0.002 0.000 1.117 72 I CA 0.848 62.145 61.300 -0.006 0.000 1.404 72 I CB -0.188 37.813 38.000 0.001 0.000 1.071 72 I HN 0.128 nan 8.210 nan 0.000 0.419 73 D N 0.978 121.375 120.400 -0.005 0.000 2.117 73 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 73 D C 1.754 178.074 176.300 0.033 0.000 0.987 73 D CA 1.199 55.205 54.000 0.011 0.000 0.829 73 D CB -0.331 40.468 40.800 -0.002 0.000 0.961 73 D HN 0.298 nan 8.370 nan 0.000 0.460 74 D N 0.644 121.045 120.400 0.002 0.000 2.104 74 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 74 D C 1.999 178.322 176.300 0.038 0.000 0.994 74 D CA 1.339 55.336 54.000 -0.006 0.000 0.830 74 D CB -0.258 40.518 40.800 -0.040 0.000 0.959 74 D HN 0.156 nan 8.370 nan 0.000 0.452 75 A N 1.095 123.931 122.820 0.026 0.000 1.930 75 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 75 A C 2.166 179.779 177.584 0.049 0.000 1.175 75 A CA 0.590 52.646 52.037 0.032 0.000 0.627 75 A CB -0.575 18.434 19.000 0.015 0.000 0.815 75 A HN 0.183 nan 8.150 nan 0.000 0.443 76 L N -0.485 120.767 121.223 0.048 0.000 2.046 76 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 76 L C 2.327 179.233 176.870 0.059 0.000 1.077 76 L CA 2.762 57.627 54.840 0.042 0.000 0.747 76 L CB -1.294 40.784 42.059 0.031 0.000 0.896 76 L HN 0.732 nan 8.230 nan 0.000 0.432 77 H N -0.404 118.661 119.070 -0.009 0.000 2.319 77 H HA -0.203 4.353 4.556 0.000 0.000 0.297 77 H C 2.315 177.639 175.328 -0.006 0.000 1.097 77 H CA 2.228 58.272 56.048 -0.008 0.000 1.285 77 H CB 0.031 29.788 29.762 -0.009 0.000 1.368 77 H HN 0.306 nan 8.280 nan 0.000 0.495 78 L N -0.355 120.975 121.223 0.179 0.000 2.093 78 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 78 L C 2.872 179.763 176.870 0.035 0.000 1.085 78 L CA 0.773 55.685 54.840 0.119 0.000 0.755 78 L CB -0.482 41.633 42.059 0.092 0.000 0.904 78 L HN 0.443 nan 8.230 nan 0.000 0.435 79 A N 0.376 123.208 122.820 0.020 0.000 1.873 79 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 79 A C 2.005 179.575 177.584 -0.023 0.000 1.186 79 A CA 2.093 54.130 52.037 -0.000 0.000 0.616 79 A CB -0.844 18.158 19.000 0.003 0.000 0.823 79 A HN 0.441 nan 8.150 nan 0.000 0.442 80 N N -0.265 118.406 118.700 -0.047 0.000 2.184 80 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 80 N C 1.366 176.825 175.510 -0.086 0.000 1.011 80 N CA 1.709 54.712 53.050 -0.078 0.000 0.867 80 N CB -0.138 38.271 38.487 -0.130 0.000 0.993 80 N HN 0.655 nan 8.380 nan 0.000 0.433 81 E N -1.278 118.868 120.200 -0.089 0.000 2.479 81 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 81 E C 0.907 177.490 176.600 -0.028 0.000 1.049 81 E CA 0.213 56.573 56.400 -0.066 0.000 0.870 81 E CB 0.410 30.073 29.700 -0.062 0.000 0.944 81 E HN 0.431 nan 8.360 nan 0.000 0.492 82 G N 2.212 111.000 108.800 -0.021 0.000 2.159 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 82 G C 0.189 175.088 174.900 -0.002 0.000 0.977 82 G CA 0.020 45.114 45.100 -0.011 0.000 0.652 82 G HN 0.175 nan 8.290 nan 0.000 0.531 83 K N 1.250 121.653 120.400 0.004 0.000 2.111 83 K HA 0.436 4.755 4.320 -0.000 0.000 0.249 83 K C 1.750 178.357 176.600 0.012 0.000 1.157 83 K CA -0.146 56.148 56.287 0.012 0.000 1.048 83 K CB 0.835 33.349 32.500 0.024 0.000 1.498 83 K HN 0.163 nan 8.250 nan 0.000 0.344 84 V N 2.104 122.022 119.914 0.007 0.000 2.261 84 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 84 V C 1.968 178.067 176.094 0.008 0.000 1.047 84 V CA 1.525 63.829 62.300 0.007 0.000 1.015 84 V CB -0.328 31.497 31.823 0.004 0.000 0.642 84 V HN 0.626 nan 8.190 nan 0.000 0.446 85 K N 0.443 120.847 120.400 0.007 0.000 2.147 85 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 85 K C 2.120 178.724 176.600 0.007 0.000 1.049 85 K CA 1.519 57.810 56.287 0.006 0.000 0.936 85 K CB -0.205 32.298 32.500 0.005 0.000 0.722 85 K HN 0.698 nan 8.250 nan 0.000 0.446 86 E N 0.941 121.147 120.200 0.010 0.000 2.158 86 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 86 E C 2.062 178.671 176.600 0.014 0.000 0.982 86 E CA 0.877 57.284 56.400 0.012 0.000 0.823 86 E CB -0.200 29.509 29.700 0.015 0.000 0.766 86 E HN 0.206 nan 8.360 nan 0.000 0.468 87 A N 2.119 124.949 122.820 0.018 0.000 1.877 87 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 87 A C 2.278 179.868 177.584 0.011 0.000 1.186 87 A CA 1.714 53.762 52.037 0.018 0.000 0.620 87 A CB -0.618 18.393 19.000 0.019 0.000 0.822 87 A HN 0.239 nan 8.150 nan 0.000 0.443 88 Q N -0.774 119.031 119.800 0.009 0.000 2.124 88 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 88 Q C 2.324 178.327 176.000 0.004 0.000 0.977 88 Q CA 1.382 57.188 55.803 0.006 0.000 0.850 88 Q CB -0.371 28.370 28.738 0.006 0.000 0.901 88 Q HN 0.695 nan 8.270 nan 0.000 0.429 89 A N 0.633 123.455 122.820 0.003 0.000 2.066 89 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 89 A C 2.141 179.724 177.584 -0.002 0.000 1.157 89 A CA 1.276 53.313 52.037 0.000 0.000 0.670 89 A CB -0.320 18.680 19.000 0.000 0.000 0.804 89 A HN 0.367 nan 8.150 nan 0.000 0.453 90 A N -0.435 122.385 122.820 -0.001 0.000 1.975 90 A HA 0.408 4.728 4.320 -0.000 0.000 0.215 90 A C 2.375 179.956 177.584 -0.006 0.000 1.170 90 A CA 1.305 53.339 52.037 -0.005 0.000 0.656 90 A CB -0.702 18.297 19.000 -0.001 0.000 0.821 90 A HN 0.850 nan 8.150 nan 0.000 0.449 91 A N -0.283 122.537 122.820 -0.001 0.000 1.933 91 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 91 A C 1.923 179.505 177.584 -0.003 0.000 1.175 91 A CA 1.566 53.603 52.037 -0.001 0.000 0.628 91 A CB -0.434 18.569 19.000 0.004 0.000 0.814 91 A HN 0.426 nan 8.150 nan 0.000 0.444 92 E N -0.054 120.144 120.200 -0.003 0.000 2.171 92 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 92 E C 1.960 178.554 176.600 -0.011 0.000 0.997 92 E CA 1.405 57.802 56.400 -0.004 0.000 0.810 92 E CB -0.184 29.514 29.700 -0.003 0.000 0.738 92 E HN 0.783 nan 8.360 nan 0.000 0.467 93 Q N -0.341 119.450 119.800 -0.014 0.000 2.432 93 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 93 Q C 2.244 178.226 176.000 -0.030 0.000 0.945 93 Q CA -0.020 55.771 55.803 -0.021 0.000 0.924 93 Q CB 0.190 28.915 28.738 -0.021 0.000 1.016 93 Q HN 0.257 nan 8.270 nan 0.000 0.503 94 L N 0.531 121.738 121.223 -0.028 0.000 2.191 94 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 94 L C 2.018 178.859 176.870 -0.050 0.000 1.103 94 L CA 1.198 56.016 54.840 -0.037 0.000 0.769 94 L CB -0.310 41.734 42.059 -0.024 0.000 0.908 94 L HN 0.119 nan 8.230 nan 0.000 0.438 95 K N -0.368 120.010 120.400 -0.037 0.000 2.211 95 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 95 K C 2.005 178.569 176.600 -0.059 0.000 1.047 95 K CA 1.786 58.049 56.287 -0.040 0.000 0.935 95 K CB -0.288 32.202 32.500 -0.018 0.000 0.728 95 K HN 0.429 nan 8.250 nan 0.000 0.452 96 T N -0.204 114.316 114.554 -0.056 0.000 2.821 96 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 96 T C 1.927 176.574 174.700 -0.088 0.000 1.046 96 T CA 1.553 63.617 62.100 -0.060 0.000 1.139 96 T CB -0.356 68.484 68.868 -0.046 0.000 0.871 96 T HN 0.175 nan 8.240 nan 0.000 0.454 97 T N 1.633 116.126 114.554 -0.101 0.000 2.812 97 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 97 T C 2.401 176.973 174.700 -0.214 0.000 1.042 97 T CA 1.068 63.086 62.100 -0.137 0.000 1.140 97 T CB -0.816 67.978 68.868 -0.124 0.000 0.870 97 T HN 0.474 nan 8.240 nan 0.000 0.445 98 C N 2.143 121.304 119.300 -0.231 0.000 2.393 98 C HA -0.128 4.331 4.460 -0.000 0.000 0.276 98 C C 2.661 177.285 174.990 -0.611 0.000 1.215 98 C CA 0.777 59.547 59.018 -0.413 0.000 1.743 98 C CB -1.570 26.023 27.740 -0.245 0.000 2.044 98 C HN 0.654 nan 8.230 nan 0.000 0.464 99 N N 1.276 119.807 118.700 -0.281 0.000 2.166 99 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 99 N C 1.871 177.316 175.510 -0.110 0.000 1.019 99 N CA 1.210 54.178 53.050 -0.137 0.000 0.856 99 N CB -0.245 38.215 38.487 -0.045 0.000 0.993 99 N HN 0.560 nan 8.380 nan 0.000 0.426 100 A N 0.485 123.228 122.820 -0.128 0.000 1.933 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 100 A C 2.481 180.011 177.584 -0.091 0.000 1.175 100 A CA 1.050 53.030 52.037 -0.095 0.000 0.628 100 A CB -1.061 17.886 19.000 -0.089 0.000 0.814 100 A HN 0.546 nan 8.150 nan 0.000 0.444 101 C N -0.873 118.359 119.300 -0.115 0.000 2.457 101 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 101 C C 2.531 177.604 174.990 0.139 0.000 1.309 101 C CA 1.162 60.184 59.018 0.007 0.000 1.735 101 C CB -1.552 26.126 27.740 -0.103 0.000 1.992 101 C HN 0.746 nan 8.230 nan 0.000 0.493 102 H N -0.659 118.429 119.070 0.031 0.000 2.353 102 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 102 H C 2.312 177.636 175.328 -0.007 0.000 1.090 102 H CA 1.604 57.676 56.048 0.041 0.000 1.327 102 H CB -0.069 29.711 29.762 0.031 0.000 1.383 102 H HN 0.440 nan 8.280 nan 0.000 0.508 103 Q N 0.787 120.630 119.800 0.071 0.000 2.181 103 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 103 Q C 1.781 177.721 176.000 -0.100 0.000 0.980 103 Q CA 1.549 57.343 55.803 -0.015 0.000 0.862 103 Q CB 0.227 28.939 28.738 -0.042 0.000 0.905 103 Q HN 0.396 nan 8.270 nan 0.000 0.429 104 K N -2.217 118.052 120.400 -0.218 0.000 2.214 104 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 104 K C 0.868 177.164 176.600 -0.506 0.000 1.049 104 K CA 0.812 56.769 56.287 -0.550 0.000 0.978 104 K CB 0.390 32.206 32.500 -1.139 0.000 0.842 104 K HN 0.217 nan 8.250 nan 0.000 0.474 105 Y N -0.293 120.067 120.300 0.101 0.000 2.448 105 Y HA 0.234 4.784 4.550 -0.000 0.000 0.257 105 Y C 0.953 176.905 175.900 0.088 0.000 1.089 105 Y CA -0.862 57.295 58.100 0.096 0.000 1.245 105 Y CB 0.767 39.336 38.460 0.181 0.000 1.282 105 Y HN -0.132 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.633 120.500 0.222 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.175 56.100 0.125 0.000 0.921 106 R CB 0.000 30.320 30.300 0.033 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535