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 2kau_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 E N 2.215 122.405 120.200 -0.017 0.000 2.252 2 E HA -0.142 4.208 4.350 0.000 0.000 0.218 2 E C -1.008 175.582 176.600 -0.016 0.000 1.253 2 E CA 0.476 56.867 56.400 -0.014 0.000 0.705 2 E CB -1.724 27.968 29.700 -0.012 0.000 1.172 2 E HN 0.473 nan 8.360 nan 0.000 0.369 3 L N 0.913 122.126 121.223 -0.018 0.000 2.410 3 L HA 0.165 4.505 4.340 0.000 0.000 0.273 3 L C 1.411 178.273 176.870 -0.014 0.000 1.144 3 L CA 0.208 55.036 54.840 -0.019 0.000 0.863 3 L CB 0.163 42.208 42.059 -0.023 0.000 1.140 3 L HN 0.267 nan 8.230 nan 0.000 0.463 4 T N 0.239 114.785 114.554 -0.012 0.000 2.816 4 T HA 0.226 4.576 4.350 0.000 0.000 0.282 4 T C -1.815 172.881 174.700 -0.006 0.000 0.993 4 T CA -1.654 60.442 62.100 -0.008 0.000 0.994 4 T CB 1.102 69.966 68.868 -0.006 0.000 1.025 4 T HN 0.318 nan 8.240 nan 0.000 0.529 5 P HA -0.119 nan 4.420 nan 0.000 0.216 5 P C 1.804 179.104 177.300 0.000 0.000 1.150 5 P CA 1.034 64.134 63.100 -0.000 0.000 0.837 5 P CB -0.047 31.654 31.700 0.002 0.000 0.786 6 R N 0.400 120.900 120.500 0.000 0.000 2.096 6 R HA -0.123 4.217 4.340 0.000 0.000 0.235 6 R C 1.720 178.018 176.300 -0.003 0.000 1.127 6 R CA 1.562 57.663 56.100 0.002 0.000 0.968 6 R CB -1.192 29.110 30.300 0.004 0.000 0.861 6 R HN 0.212 nan 8.270 nan 0.000 0.440 7 E N 1.067 121.261 120.200 -0.010 0.000 2.072 7 E HA -0.090 4.260 4.350 0.000 0.000 0.191 7 E C 1.960 178.548 176.600 -0.020 0.000 0.985 7 E CA 1.178 57.565 56.400 -0.021 0.000 0.801 7 E CB 0.096 29.778 29.700 -0.029 0.000 0.750 7 E HN 0.386 nan 8.360 nan 0.000 0.452 8 K N 0.617 121.010 120.400 -0.012 0.000 2.097 8 K HA -0.161 4.159 4.320 0.000 0.000 0.205 8 K C 1.833 178.436 176.600 0.005 0.000 1.050 8 K CA 1.305 57.588 56.287 -0.006 0.000 0.938 8 K CB -0.057 32.441 32.500 -0.003 0.000 0.718 8 K HN 0.015 nan 8.250 nan 0.000 0.442 9 D N 1.020 121.425 120.400 0.007 0.000 2.117 9 D HA -0.136 4.504 4.640 0.000 0.000 0.197 9 D C 1.654 177.968 176.300 0.023 0.000 0.987 9 D CA 1.190 55.199 54.000 0.015 0.000 0.829 9 D CB 0.206 41.014 40.800 0.013 0.000 0.961 9 D HN -0.064 nan 8.370 nan 0.000 0.460 10 K N 0.013 120.423 120.400 0.017 0.000 2.283 10 K HA -0.037 4.283 4.320 0.000 0.000 0.202 10 K C 2.238 178.873 176.600 0.058 0.000 1.048 10 K CA 0.167 56.471 56.287 0.029 0.000 0.948 10 K CB -0.278 32.226 32.500 0.008 0.000 0.742 10 K HN 0.332 nan 8.250 nan 0.000 0.458 11 L N 0.731 121.977 121.223 0.037 0.000 2.131 11 L HA -0.133 4.207 4.340 0.000 0.000 0.210 11 L C 2.420 179.369 176.870 0.132 0.000 1.092 11 L CA 0.593 55.473 54.840 0.067 0.000 0.759 11 L CB -0.302 41.768 42.059 0.019 0.000 0.903 11 L HN 0.137 nan 8.230 nan 0.000 0.435 12 L N -0.689 120.582 121.223 0.081 0.000 2.056 12 L HA -0.217 4.124 4.340 0.000 0.000 0.207 12 L C 2.439 179.351 176.870 0.069 0.000 1.078 12 L CA 1.033 55.913 54.840 0.067 0.000 0.749 12 L CB -0.051 42.032 42.059 0.039 0.000 0.901 12 L HN 0.174 nan 8.230 nan 0.000 0.433 13 L N -0.521 120.747 121.223 0.075 0.000 2.017 13 L HA -0.217 4.123 4.340 0.000 0.000 0.208 13 L C 2.265 179.183 176.870 0.081 0.000 1.073 13 L CA 1.950 56.826 54.840 0.060 0.000 0.745 13 L CB -0.951 41.142 42.059 0.057 0.000 0.894 13 L HN 0.369 nan 8.230 nan 0.000 0.432 14 F N 0.195 120.137 119.950 -0.014 0.000 2.069 14 F HA -0.277 4.250 4.527 0.000 0.000 0.298 14 F C 2.291 178.085 175.800 -0.010 0.000 1.113 14 F CA 2.448 60.441 58.000 -0.013 0.000 1.214 14 F CB -0.822 38.168 39.000 -0.016 0.000 0.978 14 F HN 0.124 nan 8.300 nan 0.000 0.474 15 T N 0.687 115.277 114.554 0.060 0.000 2.746 15 T HA -0.163 4.187 4.350 0.000 0.000 0.267 15 T C 2.211 176.848 174.700 -0.105 0.000 1.039 15 T CA 1.346 63.417 62.100 -0.048 0.000 1.142 15 T CB -0.914 67.994 68.868 0.067 0.000 0.866 15 T HN 0.397 nan 8.240 nan 0.000 0.444 16 A N 1.484 124.268 122.820 -0.061 0.000 1.940 16 A HA 0.136 4.456 4.320 0.000 0.000 0.219 16 A C 2.625 180.147 177.584 -0.103 0.000 1.176 16 A CA 1.793 53.791 52.037 -0.064 0.000 0.631 16 A CB -1.018 17.957 19.000 -0.041 0.000 0.814 16 A HN 0.523 nan 8.150 nan 0.000 0.446 17 A N -0.499 122.235 122.820 -0.143 0.000 1.968 17 A HA 0.079 4.399 4.320 0.000 0.000 0.217 17 A C 2.104 179.564 177.584 -0.208 0.000 1.169 17 A CA 1.181 53.122 52.037 -0.161 0.000 0.638 17 A CB -0.472 18.434 19.000 -0.158 0.000 0.812 17 A HN 0.469 nan 8.150 nan 0.000 0.446 18 L N -0.466 120.577 121.223 -0.299 0.000 2.083 18 L HA -0.166 4.174 4.340 0.000 0.000 0.209 18 L C 2.523 179.308 176.870 -0.143 0.000 1.083 18 L CA 1.080 55.763 54.840 -0.262 0.000 0.752 18 L CB -0.618 41.264 42.059 -0.295 0.000 0.899 18 L HN 0.263 nan 8.230 nan 0.000 0.433 19 V N 0.247 120.092 119.914 -0.115 0.000 2.233 19 V HA -0.334 3.786 4.120 0.000 0.000 0.247 19 V C 2.793 178.848 176.094 -0.066 0.000 1.050 19 V CA 2.000 64.256 62.300 -0.073 0.000 1.010 19 V CB -1.078 30.711 31.823 -0.057 0.000 0.637 19 V HN 0.498 nan 8.190 nan 0.000 0.444 20 A N -0.650 122.127 122.820 -0.072 0.000 1.908 20 A HA -0.307 4.013 4.320 0.000 0.000 0.218 20 A C 2.289 179.837 177.584 -0.059 0.000 1.181 20 A CA 2.166 54.166 52.037 -0.062 0.000 0.627 20 A CB -0.631 18.328 19.000 -0.068 0.000 0.818 20 A HN 0.641 nan 8.150 nan 0.000 0.445 21 E N -0.406 119.751 120.200 -0.072 0.000 2.070 21 E HA -0.247 4.103 4.350 0.000 0.000 0.197 21 E C 2.298 178.870 176.600 -0.047 0.000 1.004 21 E CA 1.426 57.789 56.400 -0.061 0.000 0.805 21 E CB -0.094 29.558 29.700 -0.080 0.000 0.744 21 E HN 0.622 nan 8.360 nan 0.000 0.451 22 R N -0.238 120.232 120.500 -0.049 0.000 2.092 22 R HA -0.052 4.288 4.340 0.000 0.000 0.231 22 R C 2.544 178.826 176.300 -0.029 0.000 1.119 22 R CA 1.182 57.260 56.100 -0.036 0.000 0.970 22 R CB -0.136 30.143 30.300 -0.036 0.000 0.864 22 R HN 0.101 nan 8.270 nan 0.000 0.440 23 R N 0.331 120.813 120.500 -0.031 0.000 2.075 23 R HA -0.094 4.246 4.340 0.000 0.000 0.232 23 R C 2.238 178.524 176.300 -0.023 0.000 1.126 23 R CA 0.931 57.016 56.100 -0.024 0.000 0.963 23 R CB -0.399 29.886 30.300 -0.024 0.000 0.858 23 R HN 0.092 nan 8.270 nan 0.000 0.435 24 L N 0.843 122.050 121.223 -0.027 0.000 2.083 24 L HA -0.074 4.266 4.340 0.000 0.000 0.209 24 L C 2.194 179.051 176.870 -0.021 0.000 1.083 24 L CA 1.831 56.656 54.840 -0.025 0.000 0.752 24 L CB -0.577 41.463 42.059 -0.032 0.000 0.899 24 L HN 0.127 nan 8.230 nan 0.000 0.433 25 A N -0.544 122.264 122.820 -0.021 0.000 1.933 25 A HA -0.191 4.129 4.320 0.000 0.000 0.218 25 A C 2.365 179.941 177.584 -0.013 0.000 1.175 25 A CA 1.506 53.533 52.037 -0.016 0.000 0.628 25 A CB -0.546 18.444 19.000 -0.017 0.000 0.814 25 A HN 0.488 nan 8.150 nan 0.000 0.444 26 R N -1.428 119.064 120.500 -0.014 0.000 2.237 26 R HA 0.022 4.362 4.340 0.000 0.000 0.219 26 R C 1.244 177.538 176.300 -0.010 0.000 1.080 26 R CA 0.715 56.808 56.100 -0.011 0.000 0.995 26 R CB -0.258 30.035 30.300 -0.011 0.000 0.875 26 R HN 0.796 nan 8.270 nan 0.000 0.462 27 G N 0.666 109.459 108.800 -0.011 0.000 2.131 27 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 27 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 27 G C -0.003 174.891 174.900 -0.009 0.000 1.000 27 G CA -0.406 44.688 45.100 -0.010 0.000 0.680 27 G HN 0.116 nan 8.290 nan 0.000 0.514 28 L N -0.129 121.088 121.223 -0.011 0.000 2.421 28 L HA 0.468 4.808 4.340 0.000 0.000 0.263 28 L C 0.965 177.829 176.870 -0.010 0.000 1.122 28 L CA -0.631 54.203 54.840 -0.009 0.000 0.804 28 L CB 0.805 42.859 42.059 -0.009 0.000 1.150 28 L HN -0.010 nan 8.230 nan 0.000 0.457 29 K N 2.578 122.975 120.400 -0.006 0.000 2.276 29 K HA 0.380 4.700 4.320 0.000 0.000 0.285 29 K C -0.704 175.893 176.600 -0.004 0.000 1.062 29 K CA -0.350 55.934 56.287 -0.005 0.000 0.918 29 K CB 0.761 33.260 32.500 -0.001 0.000 1.055 29 K HN 0.388 nan 8.250 nan 0.000 0.477 30 L N 3.417 124.635 121.223 -0.008 0.000 2.461 30 L HA 0.017 4.357 4.340 0.000 0.000 0.272 30 L C 0.915 177.789 176.870 0.007 0.000 1.197 30 L CA -0.413 54.422 54.840 -0.009 0.000 0.836 30 L CB -0.012 42.032 42.059 -0.024 0.000 1.105 30 L HN 0.754 nan 8.230 nan 0.000 0.477 31 N N 0.692 119.401 118.700 0.014 0.000 2.514 31 N HA -0.011 4.729 4.740 0.000 0.000 0.299 31 N C 0.674 176.229 175.510 0.074 0.000 1.292 31 N CA -0.303 52.776 53.050 0.050 0.000 0.963 31 N CB -0.055 38.465 38.487 0.055 0.000 1.124 31 N HN 0.555 nan 8.380 nan 0.000 0.580 32 Y N 0.512 120.807 120.300 -0.009 0.000 2.070 32 Y HA 0.046 4.596 4.550 0.000 0.000 0.279 32 Y C -0.895 174.999 175.900 -0.009 0.000 1.134 32 Y CA 2.209 60.304 58.100 -0.009 0.000 1.113 32 Y CB -1.411 37.045 38.460 -0.006 0.000 0.981 32 Y HN 0.453 nan 8.280 nan 0.000 0.487 33 P HA -0.188 nan 4.420 nan 0.000 0.216 33 P C 0.866 178.051 177.300 -0.191 0.000 1.150 33 P CA 2.234 65.182 63.100 -0.254 0.000 0.837 33 P CB -0.071 31.603 31.700 -0.044 0.000 0.786 34 E N 0.055 120.191 120.200 -0.107 0.000 2.077 34 E HA -0.103 4.247 4.350 0.000 0.000 0.193 34 E C 2.348 178.886 176.600 -0.104 0.000 0.989 34 E CA 1.329 57.677 56.400 -0.086 0.000 0.800 34 E CB -0.411 29.258 29.700 -0.051 0.000 0.746 34 E HN 0.229 nan 8.360 nan 0.000 0.452 35 S N 0.424 116.054 115.700 -0.116 0.000 2.356 35 S HA -0.134 4.336 4.470 0.000 0.000 0.223 35 S C 2.230 176.748 174.600 -0.137 0.000 1.032 35 S CA 0.964 59.100 58.200 -0.108 0.000 1.005 35 S CB -0.186 62.965 63.200 -0.081 0.000 0.867 35 S HN 0.055 nan 8.310 nan 0.000 0.449 36 V N 2.067 121.844 119.914 -0.229 0.000 2.295 36 V HA -0.218 3.902 4.120 0.000 0.000 0.246 36 V C 2.649 178.666 176.094 -0.128 0.000 1.049 36 V CA 1.763 63.935 62.300 -0.214 0.000 1.024 36 V CB -1.234 30.373 31.823 -0.358 0.000 0.648 36 V HN 0.542 nan 8.190 nan 0.000 0.447 37 A N -0.384 122.360 122.820 -0.127 0.000 1.877 37 A HA -0.199 4.121 4.320 0.000 0.000 0.216 37 A C 2.176 179.730 177.584 -0.051 0.000 1.186 37 A CA 2.092 54.082 52.037 -0.078 0.000 0.620 37 A CB -0.605 18.345 19.000 -0.082 0.000 0.822 37 A HN 0.436 nan 8.150 nan 0.000 0.443 38 L N 0.054 121.241 121.223 -0.059 0.000 1.989 38 L HA -0.150 4.190 4.340 0.000 0.000 0.211 38 L C 2.336 179.212 176.870 0.010 0.000 1.071 38 L CA 1.907 56.725 54.840 -0.036 0.000 0.749 38 L CB -0.348 41.679 42.059 -0.054 0.000 0.890 38 L HN 0.465 nan 8.230 nan 0.000 0.431 39 I N -1.590 118.974 120.570 -0.010 0.000 2.252 39 I HA -0.273 3.897 4.170 0.000 0.000 0.245 39 I C 2.388 178.572 176.117 0.112 0.000 1.102 39 I CA 1.212 62.531 61.300 0.032 0.000 1.385 39 I CB -0.493 37.495 38.000 -0.020 0.000 1.064 39 I HN 0.193 nan 8.210 nan 0.000 0.414 40 S N 0.989 116.719 115.700 0.051 0.000 2.359 40 S HA -0.193 4.277 4.470 0.000 0.000 0.224 40 S C 2.289 176.933 174.600 0.073 0.000 1.035 40 S CA 1.476 59.708 58.200 0.052 0.000 1.018 40 S CB -0.411 62.797 63.200 0.013 0.000 0.876 40 S HN 0.553 nan 8.310 nan 0.000 0.448 41 A N 0.872 123.735 122.820 0.073 0.000 1.933 41 A HA -0.073 4.247 4.320 0.000 0.000 0.218 41 A C 1.892 179.538 177.584 0.103 0.000 1.175 41 A CA 1.414 53.501 52.037 0.083 0.000 0.628 41 A CB -0.841 18.191 19.000 0.053 0.000 0.814 41 A HN 0.519 nan 8.150 nan 0.000 0.444 42 F N 0.733 120.680 119.950 -0.005 0.000 2.134 42 F HA -0.170 4.357 4.527 0.000 0.000 0.299 42 F C 1.865 177.663 175.800 -0.003 0.000 1.097 42 F CA 1.827 59.827 58.000 -0.002 0.000 1.264 42 F CB -0.235 38.764 39.000 -0.003 0.000 1.001 42 F HN 0.185 nan 8.300 nan 0.000 0.479 43 I N -0.018 120.560 120.570 0.013 0.000 2.226 43 I HA -0.345 3.825 4.170 0.000 0.000 0.245 43 I C 2.459 178.474 176.117 -0.171 0.000 1.100 43 I CA 1.427 62.675 61.300 -0.086 0.000 1.374 43 I CB -0.467 37.575 38.000 0.071 0.000 1.057 43 I HN 0.211 nan 8.210 nan 0.000 0.413 44 M N -0.154 119.381 119.600 -0.109 0.000 2.159 44 M HA -0.186 4.294 4.480 0.000 0.000 0.263 44 M C 2.145 178.324 176.300 -0.202 0.000 1.063 44 M CA 1.539 56.755 55.300 -0.140 0.000 1.110 44 M CB -0.455 32.115 32.600 -0.050 0.000 1.374 44 M HN 0.157 nan 8.290 nan 0.000 0.411 45 E N 0.179 120.269 120.200 -0.183 0.000 2.152 45 E HA -0.059 4.291 4.350 0.000 0.000 0.192 45 E C 2.137 178.572 176.600 -0.275 0.000 0.983 45 E CA 1.264 57.551 56.400 -0.189 0.000 0.818 45 E CB -0.592 29.029 29.700 -0.132 0.000 0.758 45 E HN 0.581 nan 8.360 nan 0.000 0.467 46 G N 1.407 109.975 108.800 -0.387 0.000 2.421 46 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 46 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 46 G C 1.751 176.455 174.900 -0.326 0.000 1.171 46 G CA 1.345 46.223 45.100 -0.370 0.000 0.775 46 G HN 0.400 nan 8.290 nan 0.000 0.543 47 A N 0.689 123.207 122.820 -0.502 0.000 1.902 47 A HA -0.002 4.318 4.320 0.000 0.000 0.217 47 A C 2.341 179.620 177.584 -0.508 0.000 1.181 47 A CA 2.110 53.601 52.037 -0.911 0.000 0.623 47 A CB -0.408 17.653 19.000 -1.565 0.000 0.818 47 A HN 0.303 nan 8.150 nan 0.000 0.443 48 R N 0.617 120.910 120.500 -0.345 0.000 2.105 48 R HA -0.132 4.208 4.340 0.000 0.000 0.239 48 R C 1.044 177.252 176.300 -0.153 0.000 1.135 48 R CA 2.009 57.982 56.100 -0.212 0.000 0.967 48 R CB -0.710 29.492 30.300 -0.163 0.000 0.861 48 R HN 0.476 nan 8.270 nan 0.000 0.442 49 D N -1.229 119.079 120.400 -0.154 0.000 2.269 49 D HA 0.066 4.706 4.640 0.000 0.000 0.208 49 D C 0.870 177.129 176.300 -0.069 0.000 0.963 49 D CA 1.473 55.413 54.000 -0.099 0.000 0.864 49 D CB 0.067 40.807 40.800 -0.100 0.000 0.936 49 D HN 0.494 nan 8.370 nan 0.000 0.505 50 G N 0.699 109.451 108.800 -0.080 0.000 2.134 50 G HA2 -0.248 3.712 3.960 0.000 0.000 0.209 50 G HA3 -0.248 3.712 3.960 0.000 0.000 0.209 50 G C 0.185 175.119 174.900 0.058 0.000 0.993 50 G CA -0.311 44.789 45.100 -0.000 0.000 0.669 50 G HN 0.256 nan 8.290 nan 0.000 0.519 51 K N 1.060 121.484 120.400 0.041 0.000 2.258 51 K HA 0.482 4.802 4.320 0.000 0.000 0.264 51 K C 1.224 177.967 176.600 0.240 0.000 1.007 51 K CA 0.364 56.707 56.287 0.093 0.000 0.941 51 K CB 0.785 33.309 32.500 0.040 0.000 0.966 51 K HN 0.492 nan 8.250 nan 0.000 0.480 52 S N 0.095 115.894 115.700 0.164 0.000 2.603 52 S HA 0.057 4.527 4.470 0.000 0.000 0.268 52 S C 1.391 176.058 174.600 0.111 0.000 1.317 52 S CA -0.957 57.313 58.200 0.118 0.000 1.012 52 S CB 1.223 64.449 63.200 0.043 0.000 0.926 52 S HN 0.337 nan 8.310 nan 0.000 0.539 53 V N 1.899 121.758 119.914 -0.091 0.000 2.332 53 V HA -0.192 3.928 4.120 0.000 0.000 0.248 53 V C 2.941 179.038 176.094 0.005 0.000 1.055 53 V CA 2.404 64.637 62.300 -0.111 0.000 1.038 53 V CB -1.734 29.923 31.823 -0.278 0.000 0.651 53 V HN 1.033 nan 8.190 nan 0.000 0.450 54 A N -0.462 122.357 122.820 -0.001 0.000 1.883 54 A HA -0.246 4.074 4.320 0.000 0.000 0.217 54 A C 2.492 180.112 177.584 0.061 0.000 1.186 54 A CA 2.479 54.533 52.037 0.027 0.000 0.624 54 A CB -0.811 18.200 19.000 0.018 0.000 0.822 54 A HN 0.521 nan 8.150 nan 0.000 0.444 55 S N -0.168 115.575 115.700 0.072 0.000 2.356 55 S HA -0.102 4.368 4.470 0.000 0.000 0.223 55 S C 1.837 176.511 174.600 0.124 0.000 1.032 55 S CA 1.517 59.773 58.200 0.093 0.000 1.005 55 S CB -0.479 62.773 63.200 0.087 0.000 0.867 55 S HN 0.497 nan 8.310 nan 0.000 0.449 56 L N 0.933 122.236 121.223 0.134 0.000 2.083 56 L HA -0.082 4.258 4.340 0.000 0.000 0.209 56 L C 2.455 179.418 176.870 0.154 0.000 1.083 56 L CA 1.042 55.978 54.840 0.160 0.000 0.752 56 L CB -0.553 41.607 42.059 0.168 0.000 0.899 56 L HN 0.350 nan 8.230 nan 0.000 0.433 57 M N -0.706 118.963 119.600 0.114 0.000 2.267 57 M HA -0.225 4.255 4.480 0.000 0.000 0.263 57 M C 2.084 178.440 176.300 0.093 0.000 1.063 57 M CA 1.501 56.855 55.300 0.091 0.000 1.090 57 M CB -0.273 32.375 32.600 0.080 0.000 1.392 57 M HN 0.197 nan 8.290 nan 0.000 0.422 58 E N 0.898 121.166 120.200 0.113 0.000 2.045 58 E HA -0.085 4.265 4.350 0.000 0.000 0.190 58 E C 1.597 178.296 176.600 0.166 0.000 0.968 58 E CA 1.256 57.731 56.400 0.124 0.000 0.813 58 E CB -0.102 29.682 29.700 0.139 0.000 0.780 58 E HN 0.414 nan 8.360 nan 0.000 0.455 59 E N -0.086 120.253 120.200 0.231 0.000 2.171 59 E HA -0.160 4.190 4.350 0.000 0.000 0.197 59 E C 1.912 178.651 176.600 0.230 0.000 0.997 59 E CA 0.917 57.505 56.400 0.313 0.000 0.810 59 E CB -0.344 29.589 29.700 0.388 0.000 0.738 59 E HN 0.463 nan 8.360 nan 0.000 0.467 60 G N 1.041 109.970 108.800 0.215 0.000 2.470 60 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 60 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 60 G C 1.396 176.250 174.900 -0.078 0.000 1.121 60 G CA 0.201 45.370 45.100 0.115 0.000 0.766 60 G HN 0.154 nan 8.290 nan 0.000 0.553 61 R N -0.288 120.108 120.500 -0.174 0.000 2.310 61 R HA 0.123 4.463 4.340 0.000 0.000 0.202 61 R C 0.429 176.390 176.300 -0.566 0.000 0.933 61 R CA 0.242 56.128 56.100 -0.356 0.000 1.054 61 R CB 0.121 30.178 30.300 -0.405 0.000 0.985 61 R HN 0.382 nan 8.270 nan 0.000 0.489 62 H N -0.740 118.280 119.070 -0.084 0.000 2.510 62 H HA 0.170 4.726 4.556 0.000 0.000 0.266 62 H C 1.158 176.369 175.328 -0.195 0.000 1.146 62 H CA -0.119 55.867 56.048 -0.105 0.000 0.993 62 H CB 0.821 30.544 29.762 -0.065 0.000 1.727 62 H HN -0.065 nan 8.280 nan 0.000 0.590 63 V N 0.163 119.949 119.914 -0.212 0.000 2.426 63 V HA 0.046 4.166 4.120 0.000 0.000 0.242 63 V C 0.979 176.971 176.094 -0.169 0.000 1.036 63 V CA 1.063 63.175 62.300 -0.315 0.000 1.044 63 V CB 0.393 31.945 31.823 -0.452 0.000 0.688 63 V HN 0.132 nan 8.190 nan 0.000 0.462 64 L N 0.137 121.288 121.223 -0.121 0.000 2.401 64 L HA 0.559 4.899 4.340 0.000 0.000 0.266 64 L C -0.115 176.725 176.870 -0.051 0.000 0.991 64 L CA -0.311 54.484 54.840 -0.076 0.000 0.818 64 L CB 2.364 44.381 42.059 -0.070 0.000 1.321 64 L HN 0.237 nan 8.230 nan 0.000 0.413 65 T N -2.508 112.028 114.554 -0.030 0.000 2.949 65 T HA 0.348 4.698 4.350 0.000 0.000 0.287 65 T C 0.822 175.515 174.700 -0.012 0.000 1.034 65 T CA -0.763 61.328 62.100 -0.015 0.000 1.018 65 T CB 1.850 70.717 68.868 -0.001 0.000 1.135 65 T HN 0.627 nan 8.240 nan 0.000 0.532 66 R N 0.588 121.085 120.500 -0.005 0.000 2.159 66 R HA -0.116 4.224 4.340 0.000 0.000 0.237 66 R C 2.045 178.344 176.300 -0.001 0.000 1.131 66 R CA 1.807 57.906 56.100 -0.002 0.000 0.982 66 R CB -0.149 30.152 30.300 0.002 0.000 0.868 66 R HN 0.861 nan 8.270 nan 0.000 0.453 67 E N -0.253 119.945 120.200 -0.002 0.000 2.481 67 E HA -0.152 4.198 4.350 0.000 0.000 0.195 67 E C 0.796 177.393 176.600 -0.005 0.000 1.047 67 E CA 0.616 57.015 56.400 -0.003 0.000 0.867 67 E CB 0.206 29.905 29.700 -0.002 0.000 0.858 67 E HN 0.517 nan 8.360 nan 0.000 0.513 68 Q N 0.874 120.669 119.800 -0.009 0.000 2.282 68 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 68 Q C 0.659 176.653 176.000 -0.011 0.000 0.878 68 Q CA 0.106 55.901 55.803 -0.013 0.000 0.944 68 Q CB 1.380 30.105 28.738 -0.021 0.000 1.100 68 Q HN 0.257 nan 8.270 nan 0.000 0.509 69 V N -3.396 116.515 119.914 -0.006 0.000 3.074 69 V HA 0.519 4.639 4.120 0.000 0.000 0.314 69 V C -0.154 175.945 176.094 0.007 0.000 1.117 69 V CA -1.354 60.946 62.300 0.000 0.000 1.014 69 V CB 1.753 33.578 31.823 0.003 0.000 1.057 69 V HN 0.014 nan 8.190 nan 0.000 0.438 70 M N 1.587 121.195 119.600 0.014 0.000 2.232 70 M HA 0.269 4.749 4.480 0.000 0.000 0.321 70 M C 0.499 176.809 176.300 0.017 0.000 1.101 70 M CA 0.280 55.589 55.300 0.015 0.000 1.181 70 M CB 0.188 32.800 32.600 0.021 0.000 1.432 70 M HN 0.946 nan 8.290 nan 0.000 0.457 71 E N 0.448 120.655 120.200 0.012 0.000 2.452 71 E HA 0.097 4.447 4.350 0.000 0.000 0.261 71 E C 0.951 177.558 176.600 0.011 0.000 0.987 71 E CA 0.965 57.370 56.400 0.009 0.000 0.926 71 E CB 0.243 29.946 29.700 0.005 0.000 0.934 71 E HN 0.801 nan 8.360 nan 0.000 0.452 72 G N 2.659 111.465 108.800 0.011 0.000 2.253 72 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 72 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 72 G C 0.922 175.835 174.900 0.022 0.000 0.998 72 G CA 0.264 45.370 45.100 0.009 0.000 0.621 72 G HN 0.493 nan 8.290 nan 0.000 0.524 73 V N 1.950 121.888 119.914 0.039 0.000 2.295 73 V HA -0.115 4.005 4.120 0.000 0.000 0.246 73 V C 0.741 176.880 176.094 0.075 0.000 1.049 73 V CA 2.816 65.162 62.300 0.077 0.000 1.024 73 V CB -1.060 30.810 31.823 0.079 0.000 0.648 73 V HN 0.407 nan 8.190 nan 0.000 0.447 74 P HA -0.126 nan 4.420 nan 0.000 0.218 74 P C 1.367 178.690 177.300 0.039 0.000 1.148 74 P CA 1.192 64.313 63.100 0.035 0.000 0.822 74 P CB 0.018 31.729 31.700 0.019 0.000 0.784 75 E N -1.506 118.712 120.200 0.031 0.000 2.274 75 E HA -0.003 4.348 4.350 0.000 0.000 0.194 75 E C 1.702 178.317 176.600 0.025 0.000 0.996 75 E CA 0.902 57.315 56.400 0.023 0.000 0.840 75 E CB -0.704 29.002 29.700 0.010 0.000 0.772 75 E HN 0.292 nan 8.360 nan 0.000 0.491 76 M N -0.281 119.342 119.600 0.039 0.000 2.595 76 M HA 0.144 4.625 4.480 0.000 0.000 0.248 76 M C 0.003 176.383 176.300 0.132 0.000 1.119 76 M CA 0.599 55.914 55.300 0.026 0.000 1.079 76 M CB 0.544 33.124 32.600 -0.033 0.000 1.472 76 M HN -0.066 nan 8.290 nan 0.000 0.501 77 I N 1.456 122.105 120.570 0.131 0.000 2.750 77 I HA 0.166 4.336 4.170 0.000 0.000 0.279 77 I C -1.658 174.501 176.117 0.070 0.000 1.206 77 I CA -1.312 60.065 61.300 0.130 0.000 1.101 77 I CB 0.894 38.960 38.000 0.109 0.000 1.431 77 I HN -0.085 nan 8.210 nan 0.000 0.551 78 P HA -0.081 nan 4.420 nan 0.000 0.223 78 P C -0.364 176.971 177.300 0.059 0.000 1.151 78 P CA 1.304 64.440 63.100 0.060 0.000 0.787 78 P CB -0.003 31.733 31.700 0.060 0.000 0.788 79 D N -2.281 118.136 120.400 0.029 0.000 2.710 79 D HA 0.484 5.124 4.640 0.000 0.000 0.276 79 D C -1.291 174.987 176.300 -0.037 0.000 1.267 79 D CA -0.789 53.190 54.000 -0.035 0.000 0.772 79 D CB 0.367 41.105 40.800 -0.104 0.000 1.299 79 D HN -0.171 nan 8.370 nan 0.000 0.421 80 I N 0.010 120.537 120.570 -0.072 0.000 2.619 80 I HA 0.353 4.523 4.170 0.000 0.000 0.292 80 I C -1.099 174.986 176.117 -0.054 0.000 1.100 80 I CA -0.594 60.678 61.300 -0.045 0.000 1.043 80 I CB 2.057 40.037 38.000 -0.033 0.000 1.239 80 I HN 0.343 nan 8.210 nan 0.000 0.420 81 Q N 4.691 124.473 119.800 -0.029 0.000 2.372 81 Q HA 0.800 5.140 4.340 0.000 0.000 0.273 81 Q C -1.515 174.490 176.000 0.008 0.000 1.078 81 Q CA -0.751 55.041 55.803 -0.017 0.000 0.806 81 Q CB 3.727 32.454 28.738 -0.020 0.000 1.332 81 Q HN 0.411 nan 8.270 nan 0.000 0.435 82 V N 1.283 121.214 119.914 0.028 0.000 3.098 82 V HA 0.364 4.484 4.120 0.000 0.000 0.294 82 V C -1.739 174.397 176.094 0.070 0.000 1.351 82 V CA -0.414 61.910 62.300 0.040 0.000 0.999 82 V CB 2.448 34.293 31.823 0.037 0.000 1.104 82 V HN 0.811 nan 8.190 nan 0.000 0.438 83 E N 3.235 123.476 120.200 0.068 0.000 2.221 83 E HA 0.882 5.232 4.350 0.000 0.000 0.268 83 E C -0.598 176.051 176.600 0.081 0.000 0.933 83 E CA -0.554 55.909 56.400 0.104 0.000 0.809 83 E CB 2.413 32.160 29.700 0.078 0.000 1.190 83 E HN 1.081 nan 8.360 nan 0.000 0.406 84 A N 0.855 123.746 122.820 0.118 0.000 2.586 84 A HA 0.485 4.805 4.320 0.000 0.000 0.290 84 A C -1.015 176.591 177.584 0.037 0.000 1.086 84 A CA -0.772 51.260 52.037 -0.007 0.000 0.665 84 A CB 1.619 20.518 19.000 -0.168 0.000 1.279 84 A HN 0.416 nan 8.150 nan 0.000 0.423 85 T N 1.922 116.447 114.554 -0.048 0.000 2.739 85 T HA 0.492 4.842 4.350 0.000 0.000 0.298 85 T C -0.385 174.278 174.700 -0.062 0.000 0.929 85 T CA 0.609 62.715 62.100 0.010 0.000 1.014 85 T CB -0.908 67.953 68.868 -0.012 0.000 0.914 85 T HN 0.311 nan 8.240 nan 0.000 0.509 86 F N 3.320 123.257 119.950 -0.020 0.000 2.362 86 F HA 0.307 4.834 4.527 0.000 0.000 0.311 86 F C -1.059 174.731 175.800 -0.018 0.000 1.161 86 F CA -2.356 55.632 58.000 -0.021 0.000 1.085 86 F CB 0.370 39.359 39.000 -0.017 0.000 1.311 86 F HN 0.350 nan 8.300 nan 0.000 0.524 87 P HA -0.141 nan 4.420 nan 0.000 0.219 87 P C 0.044 177.394 177.300 0.084 0.000 1.146 87 P CA 1.344 64.496 63.100 0.087 0.000 0.808 87 P CB -0.021 31.721 31.700 0.071 0.000 0.779 88 D N -1.368 119.099 120.400 0.112 0.000 2.587 88 D HA 0.295 4.935 4.640 0.000 0.000 0.233 88 D C 0.895 177.234 176.300 0.065 0.000 1.213 88 D CA -0.271 53.767 54.000 0.063 0.000 0.827 88 D CB -0.548 40.269 40.800 0.028 0.000 1.006 88 D HN 0.120 nan 8.370 nan 0.000 0.490 89 G N 0.042 108.899 108.800 0.095 0.000 2.685 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.387 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.387 89 G C -0.422 174.565 174.900 0.145 0.000 1.324 89 G CA -0.481 44.671 45.100 0.087 0.000 0.878 89 G HN 0.270 nan 8.290 nan 0.000 0.527 90 S N 1.343 117.108 115.700 0.109 0.000 2.549 90 S HA 0.541 5.011 4.470 0.000 0.000 0.283 90 S C 0.247 174.913 174.600 0.109 0.000 1.320 90 S CA -0.016 58.267 58.200 0.139 0.000 1.058 90 S CB 1.051 64.299 63.200 0.079 0.000 0.882 90 S HN 0.664 nan 8.310 nan 0.000 0.498 91 K N 1.323 121.821 120.400 0.164 0.000 2.508 91 K HA 0.455 4.775 4.320 0.000 0.000 0.260 91 K C -1.219 175.421 176.600 0.067 0.000 0.949 91 K CA -0.866 55.404 56.287 -0.028 0.000 0.834 91 K CB 2.008 34.232 32.500 -0.460 0.000 1.365 91 K HN 0.453 nan 8.250 nan 0.000 0.437 92 L N 1.209 122.430 121.223 -0.003 0.000 2.295 92 L HA 0.470 4.810 4.340 0.000 0.000 0.285 92 L C -1.138 175.742 176.870 0.018 0.000 1.035 92 L CA -0.446 54.413 54.840 0.032 0.000 0.806 92 L CB 1.548 43.614 42.059 0.011 0.000 1.214 92 L HN 0.305 nan 8.230 nan 0.000 0.426 93 V N 4.223 124.176 119.914 0.065 0.000 2.409 93 V HA 0.530 4.650 4.120 0.000 0.000 0.291 93 V C -0.062 176.040 176.094 0.013 0.000 1.020 93 V CA -0.394 61.942 62.300 0.059 0.000 0.848 93 V CB 1.673 33.581 31.823 0.141 0.000 0.990 93 V HN 0.882 nan 8.190 nan 0.000 0.430 94 T N 4.542 119.078 114.554 -0.030 0.000 2.786 94 T HA 0.518 4.868 4.350 0.000 0.000 0.283 94 T C -0.375 174.218 174.700 -0.178 0.000 0.992 94 T CA -0.355 61.666 62.100 -0.133 0.000 0.954 94 T CB 1.484 70.242 68.868 -0.183 0.000 0.934 94 T HN 0.328 nan 8.240 nan 0.000 0.440 95 V N 5.444 125.249 119.914 -0.182 0.000 2.328 95 V HA 0.296 4.416 4.120 0.000 0.000 0.278 95 V C 0.108 176.088 176.094 -0.191 0.000 1.021 95 V CA -0.945 61.286 62.300 -0.115 0.000 0.838 95 V CB 0.457 32.260 31.823 -0.033 0.000 0.999 95 V HN 0.836 nan 8.190 nan 0.000 0.447 96 H N 4.782 123.853 119.070 0.002 0.000 2.582 96 H HA 0.254 4.810 4.556 0.000 0.000 0.345 96 H C 0.555 175.874 175.328 -0.014 0.000 1.104 96 H CA -0.237 55.810 56.048 -0.001 0.000 1.390 96 H CB 0.782 30.544 29.762 0.000 0.000 1.461 96 H HN 0.658 nan 8.280 nan 0.000 0.551 97 N N 2.564 121.326 118.700 0.103 0.000 2.678 97 N HA -0.148 4.592 4.740 0.000 0.000 0.268 97 N C -1.667 173.843 175.510 0.001 0.000 1.010 97 N CA 0.193 53.270 53.050 0.046 0.000 0.784 97 N CB -0.479 38.034 38.487 0.044 0.000 0.905 97 N HN 0.590 nan 8.380 nan 0.000 0.552 98 P HA -0.115 nan 4.420 nan 0.000 0.218 98 P C 0.663 177.919 177.300 -0.073 0.000 1.148 98 P CA 1.151 64.217 63.100 -0.056 0.000 0.822 98 P CB 0.392 32.064 31.700 -0.047 0.000 0.784 99 I N 0.445 120.990 120.570 -0.041 0.000 2.328 99 I HA 0.280 4.450 4.170 0.000 0.000 0.287 99 I C 0.686 176.789 176.117 -0.023 0.000 1.012 99 I CA -0.861 60.418 61.300 -0.036 0.000 1.195 99 I CB 1.169 39.158 38.000 -0.019 0.000 1.350 99 I HN -0.229 nan 8.210 nan 0.000 0.464 100 I N 0.000 120.554 120.570 -0.027 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 100 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494