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 3fav_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAEMKTDAAT LAQEAGNFER ISGDLKTQID QVESTAGSLQ GQWRGAAGTA DATA SEQUENCE AQAAVVRFQE AANKQKQELD EISTNIRQAG VQYSRADEEQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 0.828 123.646 122.820 -0.003 0.000 1.873 2 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 2 A C 1.534 179.105 177.584 -0.022 0.000 1.186 2 A CA 2.242 54.271 52.037 -0.014 0.000 0.616 2 A CB -0.695 18.298 19.000 -0.011 0.000 0.823 2 A HN 0.657 nan 8.150 nan 0.000 0.442 3 E N -0.136 120.057 120.200 -0.012 0.000 2.097 3 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 3 E C 1.959 178.543 176.600 -0.027 0.000 1.000 3 E CA 1.994 58.386 56.400 -0.014 0.000 0.804 3 E CB -0.361 29.341 29.700 0.003 0.000 0.740 3 E HN 0.607 nan 8.360 nan 0.000 0.454 4 M N -0.237 119.359 119.600 -0.007 0.000 2.132 4 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 4 M C 1.805 178.012 176.300 -0.155 0.000 1.065 4 M CA 1.716 57.016 55.300 -0.000 0.000 1.122 4 M CB 0.020 32.676 32.600 0.093 0.000 1.365 4 M HN -0.035 nan 8.290 nan 0.000 0.411 5 K N -0.755 119.581 120.400 -0.107 0.000 2.097 5 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 5 K C 1.785 178.285 176.600 -0.167 0.000 1.050 5 K CA 1.864 58.067 56.287 -0.140 0.000 0.938 5 K CB -0.272 32.186 32.500 -0.070 0.000 0.718 5 K HN 0.378 nan 8.250 nan 0.000 0.442 6 T N 1.426 115.906 114.554 -0.122 0.000 2.777 6 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 6 T C 1.225 175.839 174.700 -0.144 0.000 1.040 6 T CA 1.496 63.533 62.100 -0.105 0.000 1.141 6 T CB -0.234 68.596 68.868 -0.063 0.000 0.868 6 T HN 0.173 nan 8.240 nan 0.000 0.444 7 D N 1.332 121.626 120.400 -0.178 0.000 2.117 7 D HA 0.012 4.651 4.640 -0.002 0.000 0.198 7 D C 2.369 178.452 176.300 -0.362 0.000 0.982 7 D CA 1.186 55.072 54.000 -0.190 0.000 0.828 7 D CB -0.491 40.249 40.800 -0.099 0.000 0.967 7 D HN 0.382 nan 8.370 nan 0.000 0.464 8 A N 1.069 123.440 122.820 -0.748 0.000 1.902 8 A HA -0.073 4.247 4.320 -0.002 0.000 0.217 8 A C 2.304 179.694 177.584 -0.322 0.000 1.181 8 A CA 2.269 53.770 52.037 -0.893 0.000 0.623 8 A CB -0.670 17.686 19.000 -1.073 0.000 0.818 8 A HN 0.242 nan 8.150 nan 0.000 0.443 9 A N -1.225 121.456 122.820 -0.231 0.000 1.930 9 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 9 A C 2.276 179.811 177.584 -0.081 0.000 1.175 9 A CA 2.131 54.097 52.037 -0.119 0.000 0.627 9 A CB -1.089 17.855 19.000 -0.094 0.000 0.815 9 A HN 0.425 nan 8.150 nan 0.000 0.443 10 T N 0.165 114.666 114.554 -0.089 0.000 2.777 10 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 10 T C 1.852 176.533 174.700 -0.031 0.000 1.040 10 T CA 1.506 63.576 62.100 -0.050 0.000 1.141 10 T CB -0.355 68.485 68.868 -0.046 0.000 0.868 10 T HN 0.346 nan 8.240 nan 0.000 0.444 11 L N 1.640 122.840 121.223 -0.038 0.000 2.017 11 L HA 0.096 4.435 4.340 -0.002 0.000 0.208 11 L C 2.596 179.470 176.870 0.008 0.000 1.073 11 L CA 2.034 56.874 54.840 -0.001 0.000 0.745 11 L CB -1.118 40.965 42.059 0.040 0.000 0.894 11 L HN 0.208 nan 8.230 nan 0.000 0.432 12 A N -0.971 121.846 122.820 -0.005 0.000 1.933 12 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 12 A C 2.267 179.858 177.584 0.012 0.000 1.175 12 A CA 1.717 53.759 52.037 0.009 0.000 0.628 12 A CB -0.714 18.285 19.000 -0.003 0.000 0.814 12 A HN 0.632 nan 8.150 nan 0.000 0.444 13 Q N 0.026 119.827 119.800 0.001 0.000 2.079 13 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 13 Q C 1.834 177.847 176.000 0.022 0.000 0.974 13 Q CA 2.210 58.017 55.803 0.007 0.000 0.840 13 Q CB -0.275 28.461 28.738 -0.003 0.000 0.898 13 Q HN 0.629 nan 8.270 nan 0.000 0.430 14 E N -0.497 119.719 120.200 0.025 0.000 2.216 14 E HA 0.048 4.397 4.350 -0.002 0.000 0.192 14 E C 1.659 178.304 176.600 0.075 0.000 0.988 14 E CA 0.990 57.417 56.400 0.045 0.000 0.834 14 E CB -0.448 29.275 29.700 0.038 0.000 0.772 14 E HN 0.414 nan 8.360 nan 0.000 0.479 15 A N 0.537 123.395 122.820 0.064 0.000 1.903 15 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 15 A C 2.466 180.122 177.584 0.120 0.000 1.191 15 A CA 2.006 54.099 52.037 0.092 0.000 0.638 15 A CB -1.579 17.459 19.000 0.064 0.000 0.823 15 A HN 0.432 nan 8.150 nan 0.000 0.451 16 G N -0.336 108.511 108.800 0.078 0.000 2.442 16 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.219 16 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.219 16 G C 1.471 176.409 174.900 0.063 0.000 1.141 16 G CA 1.420 46.558 45.100 0.063 0.000 0.763 16 G HN 0.643 nan 8.290 nan 0.000 0.554 17 N N -0.273 118.472 118.700 0.074 0.000 2.188 17 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 17 N C 1.780 177.338 175.510 0.080 0.000 1.018 17 N CA 0.924 54.012 53.050 0.064 0.000 0.858 17 N CB -0.351 38.175 38.487 0.065 0.000 0.989 17 N HN 0.296 nan 8.380 nan 0.000 0.426 18 F N 1.452 121.407 119.950 0.009 0.000 2.102 18 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 18 F C 2.175 177.980 175.800 0.009 0.000 1.105 18 F CA 1.295 59.301 58.000 0.010 0.000 1.239 18 F CB -0.134 38.873 39.000 0.011 0.000 0.991 18 F HN 0.002 nan 8.300 nan 0.000 0.474 19 E N 0.498 120.730 120.200 0.053 0.000 2.097 19 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 19 E C 2.351 178.894 176.600 -0.096 0.000 1.000 19 E CA 0.923 57.309 56.400 -0.024 0.000 0.804 19 E CB -0.651 29.084 29.700 0.057 0.000 0.740 19 E HN 0.329 nan 8.360 nan 0.000 0.454 20 R N 0.836 121.298 120.500 -0.064 0.000 2.080 20 R HA -0.131 4.208 4.340 -0.002 0.000 0.236 20 R C 2.464 178.695 176.300 -0.115 0.000 1.137 20 R CA 1.310 57.371 56.100 -0.065 0.000 0.943 20 R CB -0.690 29.591 30.300 -0.032 0.000 0.846 20 R HN 0.222 nan 8.270 nan 0.000 0.431 21 I N 0.258 120.725 120.570 -0.172 0.000 2.179 21 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 21 I C 2.702 178.653 176.117 -0.275 0.000 1.088 21 I CA 1.601 62.775 61.300 -0.211 0.000 1.357 21 I CB -0.445 37.410 38.000 -0.241 0.000 1.051 21 I HN 0.231 nan 8.210 nan 0.000 0.409 22 S N 0.815 116.245 115.700 -0.451 0.000 2.359 22 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 22 S C 2.159 176.655 174.600 -0.173 0.000 1.035 22 S CA 1.770 59.745 58.200 -0.375 0.000 1.018 22 S CB -0.777 62.162 63.200 -0.436 0.000 0.876 22 S HN 0.557 nan 8.310 nan 0.000 0.448 23 G N 0.842 109.563 108.800 -0.133 0.000 2.418 23 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 23 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 23 G C 1.210 176.077 174.900 -0.054 0.000 1.158 23 G CA 1.113 46.171 45.100 -0.070 0.000 0.771 23 G HN 0.526 nan 8.290 nan 0.000 0.545 24 D N 0.317 120.679 120.400 -0.064 0.000 2.144 24 D HA -0.017 4.622 4.640 -0.002 0.000 0.200 24 D C 2.646 178.926 176.300 -0.032 0.000 0.978 24 D CA 0.247 54.222 54.000 -0.041 0.000 0.833 24 D CB -0.198 40.578 40.800 -0.041 0.000 0.961 24 D HN 0.269 nan 8.370 nan 0.000 0.470 25 L N 0.633 121.825 121.223 -0.052 0.000 2.012 25 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 25 L C 2.364 179.231 176.870 -0.006 0.000 1.073 25 L CA 1.366 56.188 54.840 -0.030 0.000 0.748 25 L CB -0.208 41.817 42.059 -0.057 0.000 0.891 25 L HN -0.028 nan 8.230 nan 0.000 0.431 26 K N -0.950 119.438 120.400 -0.021 0.000 2.097 26 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 26 K C 2.034 178.644 176.600 0.017 0.000 1.049 26 K CA 1.770 58.055 56.287 -0.002 0.000 0.933 26 K CB -0.264 32.228 32.500 -0.013 0.000 0.717 26 K HN 0.271 nan 8.250 nan 0.000 0.442 27 T N 1.296 115.854 114.554 0.007 0.000 2.746 27 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 27 T C 1.809 176.526 174.700 0.028 0.000 1.039 27 T CA 1.063 63.171 62.100 0.014 0.000 1.142 27 T CB -0.067 68.803 68.868 0.003 0.000 0.866 27 T HN 0.182 nan 8.240 nan 0.000 0.444 28 Q N 0.427 120.246 119.800 0.031 0.000 2.119 28 Q HA 0.071 4.410 4.340 -0.002 0.000 0.201 28 Q C 2.436 178.490 176.000 0.091 0.000 0.972 28 Q CA 1.020 56.850 55.803 0.045 0.000 0.847 28 Q CB -0.488 28.274 28.738 0.040 0.000 0.903 28 Q HN 0.544 nan 8.270 nan 0.000 0.433 29 I N 1.209 121.856 120.570 0.128 0.000 2.286 29 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 29 I C 1.596 177.849 176.117 0.226 0.000 1.115 29 I CA 1.070 62.523 61.300 0.256 0.000 1.392 29 I CB -0.200 37.895 38.000 0.157 0.000 1.065 29 I HN 0.079 nan 8.210 nan 0.000 0.418 30 D N 0.474 120.945 120.400 0.118 0.000 2.117 30 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 30 D C 2.235 178.576 176.300 0.067 0.000 0.987 30 D CA 1.154 55.207 54.000 0.088 0.000 0.829 30 D CB -0.256 40.574 40.800 0.051 0.000 0.961 30 D HN 0.413 nan 8.370 nan 0.000 0.460 31 Q N 0.246 120.074 119.800 0.046 0.000 2.061 31 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 31 Q C 2.402 178.398 176.000 -0.007 0.000 0.984 31 Q CA 0.869 56.682 55.803 0.017 0.000 0.846 31 Q CB -0.043 28.700 28.738 0.008 0.000 0.902 31 Q HN 0.128 nan 8.270 nan 0.000 0.421 32 V N 2.116 122.015 119.914 -0.025 0.000 2.231 32 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 32 V C 2.280 178.290 176.094 -0.140 0.000 1.054 32 V CA 2.500 64.697 62.300 -0.173 0.000 1.015 32 V CB -0.923 30.632 31.823 -0.447 0.000 0.638 32 V HN 0.560 nan 8.190 nan 0.000 0.444 33 E N -0.075 120.131 120.200 0.010 0.000 2.110 33 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 33 E C 2.308 178.934 176.600 0.043 0.000 0.988 33 E CA 1.525 57.972 56.400 0.078 0.000 0.804 33 E CB -0.533 29.295 29.700 0.213 0.000 0.745 33 E HN 0.450 nan 8.360 nan 0.000 0.458 34 S N 0.573 116.293 115.700 0.034 0.000 2.392 34 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 34 S C 2.132 176.732 174.600 0.000 0.000 1.041 34 S CA 2.318 60.528 58.200 0.017 0.000 1.100 34 S CB -0.740 62.468 63.200 0.014 0.000 1.029 34 S HN 0.461 nan 8.310 nan 0.000 0.424 35 T N 2.087 116.634 114.554 -0.012 0.000 2.684 35 T HA -0.038 4.311 4.350 -0.002 0.000 0.267 35 T C 2.054 176.749 174.700 -0.007 0.000 1.036 35 T CA 1.494 63.584 62.100 -0.017 0.000 1.148 35 T CB -0.821 68.031 68.868 -0.025 0.000 0.863 35 T HN 0.541 nan 8.240 nan 0.000 0.436 36 A N 1.282 124.093 122.820 -0.014 0.000 1.940 36 A HA 0.080 4.399 4.320 -0.002 0.000 0.219 36 A C 2.599 180.216 177.584 0.055 0.000 1.176 36 A CA 1.860 53.913 52.037 0.027 0.000 0.631 36 A CB -1.280 17.707 19.000 -0.021 0.000 0.814 36 A HN 0.530 nan 8.150 nan 0.000 0.446 37 G N -0.355 108.463 108.800 0.031 0.000 2.443 37 G HA2 -0.108 3.852 3.960 -0.002 0.000 0.219 37 G HA3 -0.108 3.852 3.960 -0.002 0.000 0.219 37 G C 1.852 176.748 174.900 -0.006 0.000 1.131 37 G CA 1.527 46.644 45.100 0.028 0.000 0.775 37 G HN 0.849 nan 8.290 nan 0.000 0.547 38 S N 0.014 115.700 115.700 -0.023 0.000 2.461 38 S HA 0.141 4.610 4.470 -0.002 0.000 0.228 38 S C 2.137 176.669 174.600 -0.114 0.000 1.005 38 S CA 0.377 58.544 58.200 -0.055 0.000 0.942 38 S CB -0.180 62.993 63.200 -0.044 0.000 0.776 38 S HN 0.267 nan 8.310 nan 0.000 0.514 39 L N 0.328 121.476 121.223 -0.126 0.000 2.446 39 L HA 0.205 4.544 4.340 -0.002 0.000 0.219 39 L C 2.783 179.348 176.870 -0.509 0.000 1.116 39 L CA 0.376 55.026 54.840 -0.318 0.000 0.844 39 L CB -0.377 41.580 42.059 -0.171 0.000 0.970 39 L HN 0.315 nan 8.230 nan 0.000 0.457 40 Q N 0.927 120.620 119.800 -0.178 0.000 2.135 40 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 40 Q C 2.085 178.002 176.000 -0.138 0.000 0.981 40 Q CA 1.863 57.636 55.803 -0.050 0.000 0.856 40 Q CB -0.391 28.396 28.738 0.082 0.000 0.902 40 Q HN 0.395 nan 8.270 nan 0.000 0.425 41 G N -0.716 107.980 108.800 -0.172 0.000 2.650 41 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.214 41 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.214 41 G C 1.074 175.847 174.900 -0.212 0.000 1.136 41 G CA 0.087 45.103 45.100 -0.140 0.000 0.789 41 G HN 0.231 nan 8.290 nan 0.000 0.536 42 Q N -0.115 119.426 119.800 -0.431 0.000 2.170 42 Q HA -0.080 4.259 4.340 -0.002 0.000 0.203 42 Q C 0.482 176.314 176.000 -0.281 0.000 0.976 42 Q CA 0.564 56.067 55.803 -0.500 0.000 0.858 42 Q CB -0.123 28.095 28.738 -0.867 0.000 0.907 42 Q HN 0.725 nan 8.270 nan 0.000 0.433 43 W N 1.209 122.506 121.300 -0.005 0.000 2.313 43 W HA 0.359 5.018 4.660 -0.002 0.000 0.328 43 W C 0.812 177.330 176.519 -0.002 0.000 1.197 43 W CA -1.059 56.284 57.345 -0.004 0.000 1.235 43 W CB 0.785 30.243 29.460 -0.004 0.000 1.158 43 W HN -0.229 nan 8.180 nan 0.000 0.578 44 R N 1.018 121.679 120.500 0.269 0.000 2.888 44 R HA 0.626 4.965 4.340 -0.002 0.000 0.264 44 R C 0.588 176.949 176.300 0.103 0.000 1.045 44 R CA -0.329 55.856 56.100 0.142 0.000 0.962 44 R CB 0.713 31.071 30.300 0.097 0.000 1.210 44 R HN 0.745 nan 8.270 nan 0.000 0.479 45 G N 0.844 109.683 108.800 0.065 0.000 2.594 45 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.297 45 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.297 45 G C 0.816 175.730 174.900 0.023 0.000 1.273 45 G CA 1.082 46.205 45.100 0.038 0.000 0.974 45 G HN 0.720 nan 8.290 nan 0.000 0.552 46 A N -0.682 122.139 122.820 0.002 0.000 2.070 46 A HA 0.323 4.642 4.320 -0.002 0.000 0.220 46 A C 2.901 180.455 177.584 -0.051 0.000 1.159 46 A CA 3.021 55.046 52.037 -0.019 0.000 0.656 46 A CB -0.825 18.161 19.000 -0.023 0.000 0.800 46 A HN 2.182 nan 8.150 nan 0.000 0.453 47 A N -0.419 122.363 122.820 -0.062 0.000 1.897 47 A HA 0.200 4.519 4.320 -0.002 0.000 0.215 47 A C 2.387 179.851 177.584 -0.200 0.000 1.181 47 A CA 1.627 53.562 52.037 -0.170 0.000 0.620 47 A CB -1.297 17.599 19.000 -0.173 0.000 0.821 47 A HN 0.690 nan 8.150 nan 0.000 0.443 48 G N -0.948 107.850 108.800 -0.004 0.000 2.442 48 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.219 48 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.219 48 G C 1.538 176.456 174.900 0.029 0.000 1.141 48 G CA 1.730 46.889 45.100 0.098 0.000 0.763 48 G HN 0.441 nan 8.290 nan 0.000 0.554 49 T N 1.364 115.915 114.554 -0.005 0.000 2.809 49 T HA 0.164 4.513 4.350 -0.002 0.000 0.260 49 T C 2.865 177.545 174.700 -0.034 0.000 1.039 49 T CA 1.246 63.343 62.100 -0.006 0.000 1.141 49 T CB -0.368 68.496 68.868 -0.006 0.000 0.869 49 T HN 0.356 nan 8.240 nan 0.000 0.437 50 A N 1.871 124.647 122.820 -0.074 0.000 1.873 50 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 50 A C 2.667 180.182 177.584 -0.117 0.000 1.193 50 A CA 2.151 54.128 52.037 -0.099 0.000 0.629 50 A CB -1.340 17.580 19.000 -0.134 0.000 0.826 50 A HN 0.504 nan 8.150 nan 0.000 0.447 51 A N -1.129 121.574 122.820 -0.195 0.000 1.892 51 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 51 A C 2.181 179.756 177.584 -0.015 0.000 1.188 51 A CA 2.448 54.381 52.037 -0.174 0.000 0.631 51 A CB -0.637 18.144 19.000 -0.365 0.000 0.822 51 A HN 0.579 nan 8.150 nan 0.000 0.447 52 Q N -0.254 119.559 119.800 0.022 0.000 2.050 52 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 52 Q C 2.077 178.100 176.000 0.039 0.000 0.980 52 Q CA 2.376 58.211 55.803 0.053 0.000 0.840 52 Q CB -0.675 28.098 28.738 0.058 0.000 0.898 52 Q HN 0.561 nan 8.270 nan 0.000 0.424 53 A N 0.230 123.061 122.820 0.017 0.000 1.902 53 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 53 A C 2.294 179.894 177.584 0.028 0.000 1.181 53 A CA 1.875 53.922 52.037 0.018 0.000 0.623 53 A CB -1.173 17.829 19.000 0.004 0.000 0.818 53 A HN 0.523 nan 8.150 nan 0.000 0.443 54 A N -0.596 122.233 122.820 0.015 0.000 1.933 54 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 54 A C 2.226 179.861 177.584 0.085 0.000 1.175 54 A CA 1.791 53.847 52.037 0.031 0.000 0.628 54 A CB -0.873 18.121 19.000 -0.009 0.000 0.814 54 A HN 0.375 nan 8.150 nan 0.000 0.444 55 V N -0.439 119.525 119.914 0.084 0.000 2.358 55 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 55 V C 2.588 178.782 176.094 0.166 0.000 1.047 55 V CA 1.906 64.290 62.300 0.139 0.000 1.035 55 V CB -0.699 31.191 31.823 0.111 0.000 0.658 55 V HN 0.379 nan 8.190 nan 0.000 0.452 56 V N 0.047 120.023 119.914 0.102 0.000 2.255 56 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 56 V C 2.569 178.705 176.094 0.071 0.000 1.051 56 V CA 2.615 64.960 62.300 0.075 0.000 1.018 56 V CB -0.799 31.053 31.823 0.048 0.000 0.641 56 V HN 0.505 nan 8.190 nan 0.000 0.445 57 R N -0.705 119.840 120.500 0.076 0.000 2.083 57 R HA -0.241 4.098 4.340 -0.002 0.000 0.237 57 R C 2.315 178.665 176.300 0.084 0.000 1.137 57 R CA 2.403 58.542 56.100 0.065 0.000 0.951 57 R CB -0.500 29.837 30.300 0.063 0.000 0.851 57 R HN 0.497 nan 8.270 nan 0.000 0.434 58 F N 1.665 121.618 119.950 0.006 0.000 2.095 58 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 58 F C 2.477 178.282 175.800 0.009 0.000 1.104 58 F CA 2.176 60.180 58.000 0.008 0.000 1.232 58 F CB -0.503 38.503 39.000 0.011 0.000 0.987 58 F HN 0.113 nan 8.300 nan 0.000 0.475 59 Q N 1.011 120.778 119.800 -0.055 0.000 2.084 59 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 59 Q C 2.277 178.164 176.000 -0.189 0.000 0.978 59 Q CA 2.320 58.029 55.803 -0.157 0.000 0.844 59 Q CB -0.622 28.137 28.738 0.035 0.000 0.898 59 Q HN 0.730 nan 8.270 nan 0.000 0.426 60 E N -0.697 119.437 120.200 -0.109 0.000 2.077 60 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 60 E C 1.813 178.336 176.600 -0.129 0.000 0.989 60 E CA 1.289 57.634 56.400 -0.092 0.000 0.800 60 E CB -0.409 29.266 29.700 -0.043 0.000 0.746 60 E HN 0.369 nan 8.360 nan 0.000 0.452 61 A N 1.683 124.403 122.820 -0.165 0.000 1.898 61 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 61 A C 2.519 179.958 177.584 -0.243 0.000 1.181 61 A CA 1.898 53.836 52.037 -0.165 0.000 0.620 61 A CB -0.830 18.095 19.000 -0.125 0.000 0.819 61 A HN 0.464 nan 8.150 nan 0.000 0.442 62 A N 0.221 122.763 122.820 -0.463 0.000 1.902 62 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 62 A C 1.923 179.366 177.584 -0.234 0.000 1.181 62 A CA 1.869 53.627 52.037 -0.465 0.000 0.623 62 A CB -0.619 17.869 19.000 -0.854 0.000 0.818 62 A HN 0.535 nan 8.150 nan 0.000 0.443 63 N N 0.081 118.664 118.700 -0.194 0.000 2.084 63 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 63 N C 1.601 177.066 175.510 -0.074 0.000 1.030 63 N CA 1.569 54.556 53.050 -0.106 0.000 0.849 63 N CB -0.374 38.065 38.487 -0.081 0.000 1.012 63 N HN 0.555 nan 8.380 nan 0.000 0.423 64 K N 0.445 120.800 120.400 -0.076 0.000 2.074 64 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 64 K C 2.044 178.621 176.600 -0.038 0.000 1.048 64 K CA 1.327 57.585 56.287 -0.049 0.000 0.926 64 K CB -0.098 32.376 32.500 -0.045 0.000 0.713 64 K HN 0.096 nan 8.250 nan 0.000 0.444 65 Q N 1.388 121.155 119.800 -0.054 0.000 2.119 65 Q HA -0.123 4.216 4.340 -0.002 0.000 0.201 65 Q C 1.517 177.509 176.000 -0.014 0.000 0.972 65 Q CA 1.720 57.505 55.803 -0.030 0.000 0.847 65 Q CB 0.147 28.858 28.738 -0.045 0.000 0.903 65 Q HN 0.154 nan 8.270 nan 0.000 0.433 66 K N -0.188 120.193 120.400 -0.032 0.000 2.057 66 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 66 K C 2.191 178.794 176.600 0.004 0.000 1.050 66 K CA 1.540 57.818 56.287 -0.016 0.000 0.935 66 K CB -0.104 32.379 32.500 -0.029 0.000 0.715 66 K HN 0.507 nan 8.250 nan 0.000 0.439 67 Q N 0.898 120.696 119.800 -0.002 0.000 2.119 67 Q HA -0.205 4.134 4.340 -0.002 0.000 0.201 67 Q C 2.000 178.014 176.000 0.023 0.000 0.972 67 Q CA 1.599 57.406 55.803 0.007 0.000 0.847 67 Q CB -0.232 28.505 28.738 -0.002 0.000 0.903 67 Q HN 0.324 nan 8.270 nan 0.000 0.433 68 E N 1.124 121.339 120.200 0.025 0.000 2.077 68 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 68 E C 2.118 178.775 176.600 0.094 0.000 0.989 68 E CA 1.034 57.460 56.400 0.044 0.000 0.800 68 E CB -0.081 29.642 29.700 0.039 0.000 0.746 68 E HN 0.496 nan 8.360 nan 0.000 0.452 69 L N 1.019 122.312 121.223 0.116 0.000 2.042 69 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 69 L C 2.215 179.215 176.870 0.217 0.000 1.076 69 L CA 1.437 56.407 54.840 0.215 0.000 0.749 69 L CB -0.355 41.757 42.059 0.088 0.000 0.893 69 L HN 0.133 nan 8.230 nan 0.000 0.432 70 D N -0.288 120.179 120.400 0.112 0.000 2.144 70 D HA -0.154 4.485 4.640 -0.002 0.000 0.200 70 D C 2.129 178.470 176.300 0.068 0.000 0.978 70 D CA 0.942 54.994 54.000 0.087 0.000 0.833 70 D CB -0.049 40.780 40.800 0.048 0.000 0.961 70 D HN 0.373 nan 8.370 nan 0.000 0.470 71 E N 0.295 120.524 120.200 0.048 0.000 2.051 71 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 71 E C 2.324 178.923 176.600 -0.001 0.000 0.991 71 E CA 0.554 56.966 56.400 0.019 0.000 0.799 71 E CB -0.066 29.640 29.700 0.009 0.000 0.748 71 E HN 0.296 nan 8.360 nan 0.000 0.449 72 I N 0.980 121.549 120.570 -0.002 0.000 2.163 72 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 72 I C 2.476 178.512 176.117 -0.135 0.000 1.085 72 I CA 0.873 62.096 61.300 -0.127 0.000 1.347 72 I CB -0.233 37.613 38.000 -0.257 0.000 1.044 72 I HN 0.003 nan 8.210 nan 0.000 0.408 73 S N 0.129 115.855 115.700 0.043 0.000 2.365 73 S HA -0.228 4.241 4.470 -0.002 0.000 0.225 73 S C 2.051 176.668 174.600 0.028 0.000 1.039 73 S CA 2.173 60.431 58.200 0.096 0.000 1.033 73 S CB -0.468 62.837 63.200 0.176 0.000 0.887 73 S HN 0.486 nan 8.310 nan 0.000 0.447 74 T N 2.340 116.905 114.554 0.018 0.000 2.708 74 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 74 T C 1.618 176.307 174.700 -0.018 0.000 1.037 74 T CA 1.354 63.456 62.100 0.004 0.000 1.146 74 T CB -0.572 68.298 68.868 0.004 0.000 0.865 74 T HN 0.511 nan 8.240 nan 0.000 0.435 75 N N 0.739 119.416 118.700 -0.038 0.000 2.069 75 N HA -0.068 4.671 4.740 -0.002 0.000 0.191 75 N C 1.849 177.327 175.510 -0.053 0.000 1.031 75 N CA 1.150 54.167 53.050 -0.054 0.000 0.852 75 N CB -0.331 38.111 38.487 -0.075 0.000 1.018 75 N HN 0.308 nan 8.380 nan 0.000 0.423 76 I N 1.170 121.700 120.570 -0.066 0.000 2.091 76 I HA -0.318 3.851 4.170 -0.002 0.000 0.239 76 I C 2.562 178.680 176.117 0.003 0.000 1.061 76 I CA 1.322 62.598 61.300 -0.040 0.000 1.317 76 I CB -0.277 37.689 38.000 -0.057 0.000 1.031 76 I HN 0.121 nan 8.210 nan 0.000 0.401 77 R N 0.386 120.890 120.500 0.007 0.000 2.115 77 R HA -0.268 4.072 4.340 -0.002 0.000 0.239 77 R C 2.393 178.696 176.300 0.004 0.000 1.133 77 R CA 2.170 58.279 56.100 0.015 0.000 0.935 77 R CB -0.453 29.858 30.300 0.018 0.000 0.853 77 R HN 0.465 nan 8.270 nan 0.000 0.433 78 Q N -0.417 119.375 119.800 -0.014 0.000 2.045 78 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 78 Q C 2.223 178.191 176.000 -0.054 0.000 0.991 78 Q CA 1.950 57.734 55.803 -0.032 0.000 0.851 78 Q CB -0.325 28.389 28.738 -0.041 0.000 0.911 78 Q HN 0.431 nan 8.270 nan 0.000 0.418 79 A N 1.067 123.850 122.820 -0.062 0.000 1.883 79 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 79 A C 2.355 179.918 177.584 -0.035 0.000 1.186 79 A CA 1.824 53.792 52.037 -0.116 0.000 0.624 79 A CB -1.476 17.488 19.000 -0.060 0.000 0.822 79 A HN 0.516 nan 8.150 nan 0.000 0.444 80 G N -0.645 108.207 108.800 0.087 0.000 2.440 80 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 80 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 80 G C 1.532 176.493 174.900 0.102 0.000 1.154 80 G CA 1.311 46.505 45.100 0.156 0.000 0.767 80 G HN 0.343 nan 8.290 nan 0.000 0.552 81 V N 0.474 120.408 119.914 0.033 0.000 2.343 81 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 81 V C 3.047 179.137 176.094 -0.006 0.000 1.051 81 V CA 1.968 64.277 62.300 0.015 0.000 1.036 81 V CB -0.363 31.458 31.823 -0.003 0.000 0.654 81 V HN 0.312 nan 8.190 nan 0.000 0.451 82 Q N -0.986 118.773 119.800 -0.069 0.000 2.084 82 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 82 Q C 2.085 178.030 176.000 -0.092 0.000 0.978 82 Q CA 1.970 57.697 55.803 -0.126 0.000 0.844 82 Q CB -0.559 28.033 28.738 -0.243 0.000 0.898 82 Q HN 0.758 nan 8.270 nan 0.000 0.426 83 Y N 1.016 121.312 120.300 -0.007 0.000 2.200 83 Y HA -0.229 4.320 4.550 -0.001 0.000 0.290 83 Y C 2.876 178.774 175.900 -0.004 0.000 1.137 83 Y CA 1.256 59.352 58.100 -0.006 0.000 1.163 83 Y CB -0.107 38.349 38.460 -0.006 0.000 0.988 83 Y HN 0.244 nan 8.280 nan 0.000 0.518 84 S N 0.366 116.160 115.700 0.156 0.000 2.383 84 S HA -0.182 4.287 4.470 -0.002 0.000 0.227 84 S C 1.868 176.501 174.600 0.055 0.000 1.026 84 S CA 0.858 59.110 58.200 0.087 0.000 0.981 84 S CB -0.345 62.894 63.200 0.064 0.000 0.818 84 S HN 0.358 nan 8.310 nan 0.000 0.472 85 R N 1.686 122.209 120.500 0.039 0.000 2.103 85 R HA -0.020 4.320 4.340 -0.002 0.000 0.234 85 R C 2.888 179.205 176.300 0.028 0.000 1.132 85 R CA 1.575 57.689 56.100 0.022 0.000 0.925 85 R CB -1.182 29.119 30.300 0.003 0.000 0.842 85 R HN 0.550 nan 8.270 nan 0.000 0.430 86 A N 1.077 123.918 122.820 0.035 0.000 1.940 86 A HA -0.336 3.983 4.320 -0.002 0.000 0.221 86 A C 1.868 179.483 177.584 0.051 0.000 1.190 86 A CA 2.377 54.441 52.037 0.045 0.000 0.647 86 A CB -0.846 18.194 19.000 0.066 0.000 0.821 86 A HN 0.495 nan 8.150 nan 0.000 0.457 87 D N -1.413 119.025 120.400 0.063 0.000 2.123 87 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 87 D C 2.034 178.352 176.300 0.030 0.000 0.976 87 D CA 1.240 55.267 54.000 0.046 0.000 0.831 87 D CB -0.150 40.678 40.800 0.047 0.000 0.974 87 D HN 0.578 nan 8.370 nan 0.000 0.469 88 E N 0.776 120.993 120.200 0.029 0.000 2.038 88 E HA -0.319 4.030 4.350 -0.002 0.000 0.195 88 E C 1.883 178.493 176.600 0.016 0.000 1.000 88 E CA 1.293 57.705 56.400 0.020 0.000 0.803 88 E CB -0.234 29.477 29.700 0.018 0.000 0.750 88 E HN 0.420 nan 8.360 nan 0.000 0.448 89 E N 0.310 120.519 120.200 0.016 0.000 2.063 89 E HA -0.254 4.095 4.350 -0.002 0.000 0.221 89 E C 0.849 177.456 176.600 0.012 0.000 1.052 89 E CA 1.465 57.873 56.400 0.012 0.000 0.891 89 E CB -0.117 29.590 29.700 0.012 0.000 0.792 89 E HN 0.221 nan 8.360 nan 0.000 0.482 90 Q N 0.000 119.809 119.800 0.014 0.000 2.315 90 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 90 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 90 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 90 Q HN 0.000 nan 8.270 nan 0.000 0.481