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 2ewc_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTIRRYDVNE DRGHTGLVEA GDFYYLNYCV GNVGQDIESQ INGAFDEXER DATA SEQUENCE RLALVGLTLD AVVQXDCLFR DVWNIPVXEK XIKERFNGRY PARKSIQTEF DATA SEQUENCE AHHGGPQGLL FQVDGVAYSK H 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 3 T N -0.139 114.401 114.554 -0.024 0.000 2.814 3 T HA 0.153 4.503 4.350 0.000 0.000 0.254 3 T C 1.154 175.842 174.700 -0.020 0.000 1.037 3 T CA 0.428 62.514 62.100 -0.023 0.000 1.143 3 T CB -0.354 68.504 68.868 -0.015 0.000 0.866 3 T HN 0.505 nan 8.240 nan 0.000 0.431 4 I N 2.528 123.088 120.570 -0.016 0.000 2.471 4 I HA 0.293 4.463 4.170 0.000 0.000 0.286 4 I C 0.226 176.332 176.117 -0.018 0.000 1.079 4 I CA -0.478 60.818 61.300 -0.007 0.000 1.398 4 I CB 0.632 38.628 38.000 -0.007 0.000 1.403 4 I HN 0.085 nan 8.210 nan 0.000 0.530 5 R N 6.344 126.846 120.500 0.004 0.000 2.460 5 R HA 0.631 4.971 4.340 0.000 0.000 0.303 5 R C -0.788 175.485 176.300 -0.045 0.000 0.968 5 R CA -0.835 55.223 56.100 -0.071 0.000 0.889 5 R CB 1.645 31.907 30.300 -0.064 0.000 1.123 5 R HN 0.512 nan 8.270 nan 0.000 0.455 6 R N 2.560 122.955 120.500 -0.175 0.000 2.393 6 R HA 0.336 4.676 4.340 0.000 0.000 0.315 6 R C -1.101 175.100 176.300 -0.165 0.000 0.952 6 R CA -0.524 55.544 56.100 -0.053 0.000 0.842 6 R CB 1.210 31.498 30.300 -0.020 0.000 1.163 6 R HN 0.527 nan 8.270 nan 0.000 0.450 7 Y N 0.286 120.627 120.300 0.068 0.000 2.549 7 Y HA 0.149 4.700 4.550 0.000 0.000 0.339 7 Y C 0.494 176.426 175.900 0.054 0.000 1.053 7 Y CA -0.965 57.170 58.100 0.059 0.000 1.105 7 Y CB 1.445 39.948 38.460 0.071 0.000 1.258 7 Y HN 0.632 nan 8.280 nan 0.000 0.478 8 D N 0.344 120.866 120.400 0.203 0.000 2.689 8 D HA -0.159 4.481 4.640 0.000 0.000 0.237 8 D C -1.215 175.150 176.300 0.108 0.000 1.148 8 D CA 0.310 54.388 54.000 0.129 0.000 0.656 8 D CB -0.760 40.111 40.800 0.118 0.000 1.050 8 D HN 0.223 nan 8.370 nan 0.000 0.426 9 V N 1.583 121.543 119.914 0.076 0.000 2.572 9 V HA 0.138 4.258 4.120 0.000 0.000 0.291 9 V C 0.993 177.094 176.094 0.012 0.000 1.039 9 V CA -0.257 62.074 62.300 0.053 0.000 1.055 9 V CB 1.400 33.235 31.823 0.019 0.000 0.969 9 V HN 0.388 nan 8.190 nan 0.000 0.482 10 N N 4.197 122.870 118.700 -0.044 0.000 2.546 10 N HA 0.173 4.914 4.740 0.000 0.000 0.238 10 N C 0.909 176.308 175.510 -0.185 0.000 0.984 10 N CA -0.394 52.559 53.050 -0.162 0.000 0.935 10 N CB 1.349 39.617 38.487 -0.365 0.000 1.122 10 N HN 0.586 nan 8.380 nan 0.000 0.510 11 E N 1.893 122.034 120.200 -0.097 0.000 2.110 11 E HA -0.143 4.207 4.350 0.000 0.000 0.193 11 E C 0.384 176.938 176.600 -0.077 0.000 0.988 11 E CA 1.209 57.567 56.400 -0.071 0.000 0.804 11 E CB 0.267 29.943 29.700 -0.040 0.000 0.745 11 E HN 0.638 nan 8.360 nan 0.000 0.458 12 D N 0.463 120.814 120.400 -0.081 0.000 2.149 12 D HA -0.098 4.542 4.640 0.000 0.000 0.201 12 D C 1.805 178.061 176.300 -0.073 0.000 0.972 12 D CA 0.712 54.677 54.000 -0.059 0.000 0.835 12 D CB -0.042 40.736 40.800 -0.036 0.000 0.966 12 D HN 0.056 nan 8.370 nan 0.000 0.476 13 R N -0.024 120.383 120.500 -0.155 0.000 2.246 13 R HA 0.182 4.523 4.340 0.000 0.000 0.199 13 R C 1.297 177.527 176.300 -0.116 0.000 0.984 13 R CA 0.555 56.569 56.100 -0.142 0.000 1.015 13 R CB -0.583 29.575 30.300 -0.237 0.000 0.930 13 R HN 0.186 nan 8.270 nan 0.000 0.475 14 G N 2.838 111.545 108.800 -0.155 0.000 2.289 14 G HA2 -0.258 3.703 3.960 0.000 0.000 0.280 14 G HA3 -0.258 3.703 3.960 0.000 0.000 0.280 14 G C -0.175 174.735 174.900 0.018 0.000 1.089 14 G CA 0.723 45.791 45.100 -0.055 0.000 0.939 14 G HN 0.716 nan 8.290 nan 0.000 0.499 15 H N -2.629 116.458 119.070 0.028 0.000 2.985 15 H HA 0.775 5.331 4.556 0.000 0.000 0.360 15 H C -0.981 174.352 175.328 0.008 0.000 1.221 15 H CA -0.463 55.598 56.048 0.022 0.000 1.121 15 H CB 1.784 31.562 29.762 0.025 0.000 1.854 15 H HN 0.063 nan 8.280 nan 0.000 0.551 16 T N 1.167 115.870 114.554 0.249 0.000 2.779 16 T HA 0.234 4.584 4.350 0.000 0.000 0.280 16 T C 1.369 176.157 174.700 0.147 0.000 0.987 16 T CA 0.025 62.234 62.100 0.181 0.000 0.966 16 T CB 1.440 70.382 68.868 0.122 0.000 0.933 16 T HN 0.797 nan 8.240 nan 0.000 0.442 17 G N 2.248 111.134 108.800 0.142 0.000 2.418 17 G HA2 0.064 4.024 3.960 0.000 0.000 0.217 17 G HA3 0.064 4.024 3.960 0.000 0.000 0.217 17 G C 0.194 175.138 174.900 0.072 0.000 1.158 17 G CA 0.726 45.855 45.100 0.049 0.000 0.771 17 G HN 0.522 nan 8.290 nan 0.000 0.545 18 L N 0.190 121.509 121.223 0.160 0.000 2.516 18 L HA 0.601 4.941 4.340 0.000 0.000 0.267 18 L C -1.182 175.874 176.870 0.311 0.000 0.957 18 L CA -0.669 54.296 54.840 0.209 0.000 0.860 18 L CB 2.491 44.646 42.059 0.160 0.000 1.265 18 L HN -0.126 nan 8.230 nan 0.000 0.403 19 V N 4.179 124.276 119.914 0.305 0.000 2.398 19 V HA 0.476 4.596 4.120 0.000 0.000 0.286 19 V C -0.114 176.163 176.094 0.305 0.000 1.026 19 V CA -0.577 61.895 62.300 0.288 0.000 0.868 19 V CB 1.534 33.477 31.823 0.200 0.000 0.982 19 V HN 0.798 nan 8.190 nan 0.000 0.443 20 E N 3.764 124.116 120.200 0.253 0.000 2.174 20 E HA 0.686 5.036 4.350 0.000 0.000 0.282 20 E C -0.614 175.982 176.600 -0.007 0.000 0.992 20 E CA -0.631 55.762 56.400 -0.011 0.000 0.803 20 E CB 1.528 31.306 29.700 0.130 0.000 1.090 20 E HN 0.815 nan 8.360 nan 0.000 0.396 21 A N 4.279 127.073 122.820 -0.043 0.000 2.605 21 A HA 0.596 4.916 4.320 0.000 0.000 0.293 21 A C 0.496 178.118 177.584 0.064 0.000 1.216 21 A CA 0.099 52.170 52.037 0.057 0.000 0.742 21 A CB 0.631 19.726 19.000 0.159 0.000 1.170 21 A HN 0.952 nan 8.150 nan 0.000 0.443 22 G N 2.119 110.922 108.800 0.006 0.000 2.602 22 G HA2 -0.343 3.617 3.960 0.000 0.000 0.310 22 G HA3 -0.343 3.617 3.960 0.000 0.000 0.310 22 G C 0.473 175.403 174.900 0.050 0.000 1.183 22 G CA 0.895 46.022 45.100 0.045 0.000 0.979 22 G HN 0.601 nan 8.290 nan 0.000 0.545 23 D N 0.794 121.269 120.400 0.125 0.000 2.339 23 D HA 0.323 4.963 4.640 0.000 0.000 0.217 23 D C 0.447 176.515 176.300 -0.387 0.000 1.050 23 D CA 0.454 54.379 54.000 -0.125 0.000 0.856 23 D CB 0.090 40.743 40.800 -0.245 0.000 0.922 23 D HN 0.172 nan 8.370 nan 0.000 0.518 24 F N -0.125 119.782 119.950 -0.072 0.000 2.492 24 F HA 0.405 4.932 4.527 0.000 0.000 0.327 24 F C -0.416 175.190 175.800 -0.323 0.000 1.079 24 F CA -1.014 56.960 58.000 -0.043 0.000 0.967 24 F CB 1.366 40.399 39.000 0.056 0.000 1.169 24 F HN -0.266 nan 8.300 nan 0.000 0.472 25 Y N 1.503 121.812 120.300 0.015 0.000 2.361 25 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 25 Y C -1.265 174.544 175.900 -0.151 0.000 0.965 25 Y CA -1.115 56.998 58.100 0.021 0.000 1.091 25 Y CB 1.324 39.778 38.460 -0.011 0.000 1.182 25 Y HN 0.418 nan 8.280 nan 0.000 0.450 26 Y N 3.790 124.229 120.300 0.231 0.000 2.342 26 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 26 Y C -0.548 175.431 175.900 0.131 0.000 0.965 26 Y CA -0.823 57.377 58.100 0.165 0.000 1.159 26 Y CB 1.002 39.532 38.460 0.117 0.000 1.157 26 Y HN 0.431 nan 8.280 nan 0.000 0.486 27 L N 3.748 125.087 121.223 0.194 0.000 2.276 27 L HA 0.277 4.617 4.340 0.000 0.000 0.286 27 L C 0.341 177.254 176.870 0.072 0.000 1.061 27 L CA -0.318 54.591 54.840 0.114 0.000 0.807 27 L CB 0.640 42.748 42.059 0.083 0.000 1.177 27 L HN 0.645 nan 8.230 nan 0.000 0.429 28 N N 1.627 120.315 118.700 -0.019 0.000 2.307 28 N HA -0.039 4.701 4.740 0.000 0.000 0.230 28 N C -0.660 174.736 175.510 -0.190 0.000 1.297 28 N CA -0.153 52.796 53.050 -0.169 0.000 0.884 28 N CB 0.369 38.604 38.487 -0.420 0.000 1.115 28 N HN 0.355 nan 8.380 nan 0.000 0.436 29 Y N -0.456 119.768 120.300 -0.127 0.000 2.811 29 Y HA 0.228 4.778 4.550 0.000 0.000 0.334 29 Y C -0.293 175.529 175.900 -0.130 0.000 1.247 29 Y CA -1.438 56.590 58.100 -0.121 0.000 1.526 29 Y CB -0.282 38.104 38.460 -0.123 0.000 1.284 29 Y HN 0.161 nan 8.280 nan 0.000 0.586 30 C N 5.034 124.332 119.300 -0.002 0.000 2.382 30 C HA 0.787 5.247 4.460 0.000 0.000 0.327 30 C C -0.173 174.804 174.990 -0.021 0.000 1.250 30 C CA -0.960 58.036 59.018 -0.037 0.000 1.707 30 C CB 0.800 28.544 27.740 0.008 0.000 2.272 30 C HN 0.849 nan 8.230 nan 0.000 0.506 31 V N 2.137 122.040 119.914 -0.019 0.000 2.888 31 V HA 0.968 5.088 4.120 0.000 0.000 0.309 31 V C -0.017 176.054 176.094 -0.037 0.000 1.114 31 V CA 0.319 62.591 62.300 -0.047 0.000 0.940 31 V CB 2.297 34.099 31.823 -0.035 0.000 1.021 31 V HN 1.173 nan 8.190 nan 0.000 0.426 32 G N 2.208 110.983 108.800 -0.043 0.000 2.646 32 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 32 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 32 G C -0.644 174.234 174.900 -0.036 0.000 1.445 32 G CA -0.499 44.583 45.100 -0.029 0.000 0.814 32 G HN 0.749 nan 8.290 nan 0.000 0.495 33 N N -1.151 117.533 118.700 -0.027 0.000 2.714 33 N HA -0.160 4.581 4.740 0.000 0.000 0.252 33 N C 0.498 175.986 175.510 -0.037 0.000 1.014 33 N CA 1.019 54.054 53.050 -0.024 0.000 0.735 33 N CB -1.137 37.338 38.487 -0.020 0.000 0.924 33 N HN 0.614 nan 8.380 nan 0.000 0.540 34 V N -0.964 118.918 119.914 -0.053 0.000 2.881 34 V HA 0.523 4.643 4.120 0.000 0.000 0.303 34 V C 1.817 177.883 176.094 -0.045 0.000 1.070 34 V CA 0.708 62.961 62.300 -0.078 0.000 1.074 34 V CB 1.214 32.950 31.823 -0.145 0.000 1.012 34 V HN 0.668 nan 8.190 nan 0.000 0.482 35 G N 2.533 111.308 108.800 -0.043 0.000 2.225 35 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 35 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 35 G C 0.197 175.102 174.900 0.009 0.000 0.988 35 G CA 0.406 45.507 45.100 0.001 0.000 0.625 35 G HN 0.673 nan 8.290 nan 0.000 0.527 36 Q N 0.673 120.471 119.800 -0.004 0.000 2.162 36 Q HA 0.499 4.839 4.340 0.000 0.000 0.197 36 Q C 0.224 176.226 176.000 0.004 0.000 1.013 36 Q CA -0.276 55.528 55.803 0.001 0.000 1.040 36 Q CB 0.545 29.280 28.738 -0.005 0.000 1.114 36 Q HN 0.519 nan 8.270 nan 0.000 0.547 37 D N -0.402 120.001 120.400 0.005 0.000 2.360 37 D HA -0.051 4.589 4.640 0.000 0.000 0.242 37 D C 0.718 177.017 176.300 -0.002 0.000 1.184 37 D CA -0.420 53.587 54.000 0.010 0.000 0.930 37 D CB 0.625 41.432 40.800 0.013 0.000 1.161 37 D HN 0.471 nan 8.370 nan 0.000 0.447 38 I N -0.070 120.507 120.570 0.011 0.000 2.145 38 I HA -0.285 3.885 4.170 0.000 0.000 0.244 38 I C 2.028 178.098 176.117 -0.079 0.000 1.075 38 I CA 1.920 63.216 61.300 -0.007 0.000 1.332 38 I CB -0.470 37.558 38.000 0.047 0.000 1.033 38 I HN 0.696 nan 8.210 nan 0.000 0.410 39 E N -0.648 119.522 120.200 -0.051 0.000 2.085 39 E HA -0.264 4.087 4.350 0.000 0.000 0.194 39 E C 2.312 178.866 176.600 -0.077 0.000 0.994 39 E CA 1.484 57.845 56.400 -0.065 0.000 0.801 39 E CB -0.256 29.432 29.700 -0.020 0.000 0.743 39 E HN 0.555 nan 8.360 nan 0.000 0.453 40 S N -0.251 115.420 115.700 -0.049 0.000 2.383 40 S HA -0.166 4.305 4.470 0.000 0.000 0.227 40 S C 1.905 176.469 174.600 -0.061 0.000 1.026 40 S CA 1.215 59.392 58.200 -0.039 0.000 0.981 40 S CB -0.081 63.108 63.200 -0.019 0.000 0.818 40 S HN 0.314 nan 8.310 nan 0.000 0.472 41 Q N -0.044 119.708 119.800 -0.081 0.000 2.172 41 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 41 Q C 2.123 178.041 176.000 -0.137 0.000 0.964 41 Q CA 1.252 57.011 55.803 -0.073 0.000 0.855 41 Q CB -0.182 28.535 28.738 -0.035 0.000 0.918 41 Q HN 0.597 nan 8.270 nan 0.000 0.444 42 I N 0.945 121.297 120.570 -0.364 0.000 2.163 42 I HA -0.296 3.874 4.170 0.000 0.000 0.240 42 I C 1.658 177.535 176.117 -0.400 0.000 1.081 42 I CA 1.297 62.163 61.300 -0.724 0.000 1.353 42 I CB -0.328 37.160 38.000 -0.853 0.000 1.054 42 I HN 0.223 nan 8.210 nan 0.000 0.407 43 N N 0.616 119.235 118.700 -0.135 0.000 2.104 43 N HA -0.155 4.585 4.740 0.000 0.000 0.190 43 N C 1.963 177.495 175.510 0.037 0.000 1.024 43 N CA 1.305 54.376 53.050 0.036 0.000 0.853 43 N CB -0.325 38.188 38.487 0.045 0.000 1.008 43 N HN 0.414 nan 8.380 nan 0.000 0.424 44 G N 0.473 109.265 108.800 -0.013 0.000 2.418 44 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 44 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 44 G C 1.559 176.467 174.900 0.014 0.000 1.158 44 G CA 0.878 45.979 45.100 0.002 0.000 0.771 44 G HN 0.392 nan 8.290 nan 0.000 0.545 45 A N 0.420 123.233 122.820 -0.012 0.000 1.902 45 A HA 0.140 4.461 4.320 0.000 0.000 0.217 45 A C 2.130 179.769 177.584 0.092 0.000 1.181 45 A CA 1.362 53.404 52.037 0.007 0.000 0.623 45 A CB -0.494 18.533 19.000 0.045 0.000 0.818 45 A HN 0.257 nan 8.150 nan 0.000 0.443 46 F N 0.798 120.822 119.950 0.123 0.000 2.325 46 F HA -0.064 4.463 4.527 0.000 0.000 0.299 46 F C 1.915 177.726 175.800 0.019 0.000 1.090 46 F CA 0.779 58.834 58.000 0.091 0.000 1.392 46 F CB -0.664 38.400 39.000 0.107 0.000 1.053 46 F HN 0.225 nan 8.300 nan 0.000 0.521 47 D N 0.019 120.530 120.400 0.185 0.000 2.117 47 D HA -0.122 4.518 4.640 0.000 0.000 0.197 47 D C 1.287 177.621 176.300 0.057 0.000 0.987 47 D CA 0.777 54.828 54.000 0.084 0.000 0.829 47 D CB -0.318 40.514 40.800 0.052 0.000 0.961 47 D HN 0.300 nan 8.370 nan 0.000 0.460 51 R N 2.007 122.492 120.500 -0.026 0.000 2.083 51 R HA -0.047 4.294 4.340 0.000 0.000 0.237 51 R C 2.150 178.428 176.300 -0.037 0.000 1.137 51 R CA 1.891 57.975 56.100 -0.027 0.000 0.951 51 R CB 0.054 30.348 30.300 -0.009 0.000 0.851 51 R HN -0.024 nan 8.270 nan 0.000 0.434 52 R N 0.086 120.568 120.500 -0.030 0.000 2.075 52 R HA -0.039 4.301 4.340 0.000 0.000 0.232 52 R C 2.422 178.669 176.300 -0.089 0.000 1.126 52 R CA 1.383 57.461 56.100 -0.036 0.000 0.963 52 R CB -0.291 30.003 30.300 -0.010 0.000 0.858 52 R HN 0.253 nan 8.270 nan 0.000 0.435 53 L N 0.064 121.227 121.223 -0.101 0.000 2.083 53 L HA -0.162 4.178 4.340 0.000 0.000 0.209 53 L C 2.519 179.273 176.870 -0.194 0.000 1.083 53 L CA 1.152 55.891 54.840 -0.168 0.000 0.752 53 L CB -0.513 41.454 42.059 -0.153 0.000 0.899 53 L HN 0.272 nan 8.230 nan 0.000 0.433 54 A N -0.035 122.701 122.820 -0.140 0.000 2.070 54 A HA -0.124 4.196 4.320 0.000 0.000 0.220 54 A C 2.197 179.703 177.584 -0.131 0.000 1.159 54 A CA 1.053 53.014 52.037 -0.126 0.000 0.656 54 A CB -0.603 18.345 19.000 -0.087 0.000 0.800 54 A HN 0.399 nan 8.150 nan 0.000 0.453 55 L N -0.416 120.720 121.223 -0.145 0.000 2.261 55 L HA -0.133 4.207 4.340 0.000 0.000 0.216 55 L C 1.696 178.411 176.870 -0.258 0.000 1.114 55 L CA 1.298 56.041 54.840 -0.162 0.000 0.777 55 L CB -0.267 41.696 42.059 -0.161 0.000 0.910 55 L HN 0.449 nan 8.230 nan 0.000 0.440 56 V N -4.534 115.192 119.914 -0.314 0.000 3.176 56 V HA 0.547 4.667 4.120 0.000 0.000 0.332 56 V C 1.083 177.032 176.094 -0.241 0.000 1.414 56 V CA 0.071 62.184 62.300 -0.310 0.000 1.133 56 V CB -0.138 31.428 31.823 -0.429 0.000 1.088 56 V HN 0.361 nan 8.190 nan 0.000 0.473 57 G N 1.044 109.729 108.800 -0.192 0.000 2.198 57 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 57 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 57 G C -0.153 174.631 174.900 -0.194 0.000 1.025 57 G CA 0.896 45.902 45.100 -0.156 0.000 0.769 57 G HN 0.607 nan 8.290 nan 0.000 0.507 58 L N -1.252 119.823 121.223 -0.247 0.000 2.335 58 L HA 0.922 5.262 4.340 0.000 0.000 0.268 58 L C 0.654 177.403 176.870 -0.201 0.000 1.016 58 L CA -0.894 53.792 54.840 -0.257 0.000 0.805 58 L CB 2.153 43.988 42.059 -0.373 0.000 1.311 58 L HN 0.150 nan 8.230 nan 0.000 0.456 59 T N -0.791 113.649 114.554 -0.189 0.000 2.864 59 T HA 0.375 4.725 4.350 0.000 0.000 0.299 59 T C 0.872 175.460 174.700 -0.187 0.000 1.166 59 T CA -0.640 61.354 62.100 -0.177 0.000 1.007 59 T CB 1.488 70.262 68.868 -0.157 0.000 1.219 59 T HN 0.426 nan 8.240 nan 0.000 0.506 60 L N 0.929 122.000 121.223 -0.252 0.000 2.189 60 L HA -0.136 4.204 4.340 0.000 0.000 0.214 60 L C 1.762 178.531 176.870 -0.169 0.000 1.097 60 L CA 1.275 55.916 54.840 -0.332 0.000 0.764 60 L CB -0.319 41.262 42.059 -0.797 0.000 0.900 60 L HN 0.644 nan 8.230 nan 0.000 0.436 61 D N 0.223 120.536 120.400 -0.146 0.000 2.263 61 D HA -0.136 4.504 4.640 0.000 0.000 0.208 61 D C 2.056 178.334 176.300 -0.036 0.000 0.971 61 D CA 1.244 55.200 54.000 -0.073 0.000 0.867 61 D CB 0.094 40.840 40.800 -0.090 0.000 0.929 61 D HN 0.337 nan 8.370 nan 0.000 0.492 62 A N -0.109 122.674 122.820 -0.060 0.000 2.208 62 A HA 0.103 4.423 4.320 0.000 0.000 0.209 62 A C 0.888 178.486 177.584 0.022 0.000 1.161 62 A CA -0.048 51.965 52.037 -0.039 0.000 0.782 62 A CB 0.250 19.174 19.000 -0.126 0.000 0.816 62 A HN 0.028 nan 8.150 nan 0.000 0.477 63 V N 1.476 121.422 119.914 0.054 0.000 2.470 63 V HA 0.119 4.239 4.120 0.000 0.000 0.276 63 V C 1.569 177.738 176.094 0.125 0.000 1.040 63 V CA 0.533 62.901 62.300 0.114 0.000 1.008 63 V CB 1.068 33.007 31.823 0.193 0.000 0.990 63 V HN 0.416 nan 8.190 nan 0.000 0.477 64 V N 1.228 121.210 119.914 0.112 0.000 3.263 64 V HA 0.305 4.425 4.120 0.000 0.000 0.248 64 V C 0.470 176.615 176.094 0.084 0.000 1.145 64 V CA 0.711 63.067 62.300 0.093 0.000 1.107 64 V CB 0.438 32.321 31.823 0.100 0.000 0.797 64 V HN 0.781 nan 8.190 nan 0.000 0.467 68 C N 2.682 122.011 119.300 0.049 0.000 2.298 68 C HA 0.663 5.123 4.460 0.000 0.000 0.323 68 C C 0.189 175.103 174.990 -0.126 0.000 1.284 68 C CA -0.805 58.167 59.018 -0.077 0.000 1.577 68 C CB -0.166 27.691 27.740 0.195 0.000 2.249 68 C HN 0.397 nan 8.230 nan 0.000 0.497 69 L N 3.385 124.357 121.223 -0.419 0.000 2.287 69 L HA 0.607 4.947 4.340 0.000 0.000 0.287 69 L C -0.747 176.041 176.870 -0.137 0.000 1.022 69 L CA -0.060 54.694 54.840 -0.144 0.000 0.814 69 L CB 0.748 42.804 42.059 -0.005 0.000 1.217 69 L HN 0.570 nan 8.230 nan 0.000 0.420 70 F N 1.553 121.582 119.950 0.132 0.000 2.532 70 F HA 0.433 4.960 4.527 0.000 0.000 0.321 70 F C 1.154 177.025 175.800 0.119 0.000 1.089 70 F CA -0.749 57.401 58.000 0.251 0.000 0.926 70 F CB 2.007 41.129 39.000 0.203 0.000 1.168 70 F HN 0.414 nan 8.300 nan 0.000 0.459 71 R N 0.448 121.203 120.500 0.425 0.000 2.115 71 R HA -0.102 4.238 4.340 0.000 0.000 0.230 71 R C -0.369 176.050 176.300 0.199 0.000 1.111 71 R CA 1.376 57.606 56.100 0.217 0.000 0.976 71 R CB 0.061 30.545 30.300 0.307 0.000 0.870 71 R HN 0.620 nan 8.270 nan 0.000 0.445 72 D N -0.022 120.552 120.400 0.289 0.000 2.389 72 D HA 0.012 4.652 4.640 0.000 0.000 0.256 72 D C 0.397 176.788 176.300 0.150 0.000 1.239 72 D CA -0.235 53.901 54.000 0.227 0.000 0.925 72 D CB 1.892 42.822 40.800 0.218 0.000 1.145 72 D HN -0.091 nan 8.370 nan 0.000 0.542 73 V N 4.345 124.254 119.914 -0.009 0.000 2.720 73 V HA -0.131 3.990 4.120 0.000 0.000 0.256 73 V C 1.122 176.895 176.094 -0.534 0.000 1.082 73 V CA 1.263 63.319 62.300 -0.407 0.000 1.101 73 V CB -0.421 31.202 31.823 -0.334 0.000 0.693 73 V HN 0.598 nan 8.190 nan 0.000 0.479 74 W N -0.043 121.126 121.300 -0.219 0.000 2.632 74 W HA -0.031 4.629 4.660 0.000 0.000 0.248 74 W C 1.937 178.347 176.519 -0.182 0.000 1.259 74 W CA 0.511 57.752 57.345 -0.174 0.000 1.288 74 W CB -0.522 28.885 29.460 -0.089 0.000 1.136 74 W HN 0.276 nan 8.180 nan 0.000 0.640 75 N N 0.370 119.030 118.700 -0.066 0.000 2.461 75 N HA -0.012 4.728 4.740 0.000 0.000 0.188 75 N C 1.467 176.881 175.510 -0.160 0.000 1.134 75 N CA 0.590 53.623 53.050 -0.028 0.000 0.878 75 N CB -0.314 38.287 38.487 0.189 0.000 0.972 75 N HN 0.260 nan 8.380 nan 0.000 0.456 76 I N 1.770 122.050 120.570 -0.483 0.000 2.143 76 I HA -0.267 3.903 4.170 0.000 0.000 0.245 76 I C -0.666 175.421 176.117 -0.051 0.000 1.068 76 I CA 1.603 62.721 61.300 -0.303 0.000 1.326 76 I CB -1.153 36.645 38.000 -0.336 0.000 1.028 76 I HN 0.089 nan 8.210 nan 0.000 0.412 77 P HA -0.065 nan 4.420 nan 0.000 0.218 77 P C 0.827 178.142 177.300 0.025 0.000 1.148 77 P CA 0.875 63.976 63.100 0.002 0.000 0.822 77 P CB -0.097 31.613 31.700 0.017 0.000 0.784 84 K N 1.689 122.180 120.400 0.152 0.000 2.097 84 K HA -0.114 4.206 4.320 0.000 0.000 0.206 84 K C 1.443 178.169 176.600 0.210 0.000 1.049 84 K CA 1.571 57.984 56.287 0.209 0.000 0.933 84 K CB 0.003 32.554 32.500 0.085 0.000 0.717 84 K HN 0.386 nan 8.250 nan 0.000 0.442 85 E N 0.195 120.488 120.200 0.155 0.000 2.152 85 E HA -0.103 4.247 4.350 0.000 0.000 0.192 85 E C 1.920 178.578 176.600 0.096 0.000 0.983 85 E CA 0.768 57.235 56.400 0.111 0.000 0.818 85 E CB 0.177 29.930 29.700 0.088 0.000 0.758 85 E HN 0.220 nan 8.360 nan 0.000 0.467 86 R N -0.883 119.694 120.500 0.129 0.000 2.254 86 R HA 0.113 4.453 4.340 0.000 0.000 0.193 86 R C 1.320 177.553 176.300 -0.111 0.000 0.929 86 R CA 0.254 56.353 56.100 -0.002 0.000 1.038 86 R CB 0.277 30.542 30.300 -0.058 0.000 1.009 86 R HN 0.092 nan 8.270 nan 0.000 0.512 87 F N 1.223 121.150 119.950 -0.038 0.000 2.746 87 F HA 0.177 4.704 4.527 0.000 0.000 0.297 87 F C 0.259 175.972 175.800 -0.145 0.000 1.113 87 F CA -0.128 57.830 58.000 -0.071 0.000 1.367 87 F CB 0.158 39.179 39.000 0.035 0.000 1.111 87 F HN -0.068 nan 8.300 nan 0.000 0.590 88 N N 0.850 119.603 118.700 0.088 0.000 2.696 88 N HA -0.209 4.531 4.740 0.000 0.000 0.256 88 N C 1.269 176.686 175.510 -0.156 0.000 1.031 88 N CA 0.876 53.916 53.050 -0.017 0.000 0.730 88 N CB -1.525 36.934 38.487 -0.046 0.000 0.894 88 N HN 0.603 nan 8.380 nan 0.000 0.544 89 G N -0.536 108.070 108.800 -0.324 0.000 2.184 89 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 89 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 89 G C 0.126 174.555 174.900 -0.784 0.000 0.975 89 G CA 0.704 45.500 45.100 -0.507 0.000 0.642 89 G HN 0.586 nan 8.290 nan 0.000 0.536 90 R N 0.120 120.177 120.500 -0.738 0.000 2.310 90 R HA 0.556 4.896 4.340 0.000 0.000 0.316 90 R C -1.058 175.020 176.300 -0.369 0.000 1.004 90 R CA -0.535 55.291 56.100 -0.457 0.000 0.900 90 R CB 0.622 30.814 30.300 -0.182 0.000 1.152 90 R HN 0.274 nan 8.270 nan 0.000 0.513 91 Y N 2.293 122.608 120.300 0.026 0.000 2.446 91 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 91 Y C -1.596 174.262 175.900 -0.070 0.000 1.055 91 Y CA -3.039 55.005 58.100 -0.093 0.000 1.101 91 Y CB 0.530 38.897 38.460 -0.154 0.000 1.221 91 Y HN 0.432 nan 8.280 nan 0.000 0.460 92 P HA 0.400 nan 4.420 nan 0.000 0.276 92 P C -0.825 176.488 177.300 0.023 0.000 1.252 92 P CA -0.564 62.560 63.100 0.039 0.000 0.802 92 P CB 0.995 32.720 31.700 0.042 0.000 1.035 93 A N 1.957 124.796 122.820 0.032 0.000 2.483 93 A HA 0.403 4.723 4.320 0.000 0.000 0.238 93 A C 0.700 178.298 177.584 0.024 0.000 1.070 93 A CA 0.070 52.121 52.037 0.024 0.000 0.770 93 A CB -0.231 18.785 19.000 0.027 0.000 1.008 93 A HN 0.781 nan 8.150 nan 0.000 0.497 94 R N 0.719 121.230 120.500 0.018 0.000 2.795 94 R HA 0.769 5.109 4.340 0.000 0.000 0.268 94 R C -1.179 175.143 176.300 0.036 0.000 1.041 94 R CA -0.903 55.218 56.100 0.035 0.000 0.927 94 R CB 1.363 31.686 30.300 0.039 0.000 1.235 94 R HN 0.764 nan 8.270 nan 0.000 0.463 95 K N 0.397 120.830 120.400 0.056 0.000 2.512 95 K HA 0.582 4.902 4.320 0.000 0.000 0.263 95 K C -1.470 175.187 176.600 0.095 0.000 0.966 95 K CA -0.938 55.380 56.287 0.051 0.000 0.851 95 K CB 2.450 34.971 32.500 0.034 0.000 1.395 95 K HN 0.496 nan 8.250 nan 0.000 0.440 96 S N 1.028 116.786 115.700 0.096 0.000 2.536 96 S HA 0.648 5.118 4.470 0.000 0.000 0.298 96 S C -0.821 173.847 174.600 0.114 0.000 1.083 96 S CA -0.781 57.532 58.200 0.189 0.000 0.995 96 S CB 0.703 64.031 63.200 0.214 0.000 1.058 96 S HN 0.524 nan 8.310 nan 0.000 0.488 97 I N 1.675 122.347 120.570 0.168 0.000 2.686 97 I HA 0.360 4.530 4.170 0.000 0.000 0.295 97 I C -0.476 175.708 176.117 0.111 0.000 1.114 97 I CA -0.516 60.829 61.300 0.076 0.000 1.038 97 I CB 2.311 40.330 38.000 0.032 0.000 1.238 97 I HN 0.497 nan 8.210 nan 0.000 0.420 98 Q N 3.542 123.358 119.800 0.027 0.000 2.257 98 Q HA 0.578 4.918 4.340 0.000 0.000 0.255 98 Q C -0.945 175.005 176.000 -0.084 0.000 0.920 98 Q CA -0.120 55.690 55.803 0.012 0.000 0.927 98 Q CB 1.631 30.366 28.738 -0.004 0.000 1.229 98 Q HN 0.704 nan 8.270 nan 0.000 0.433 99 T N 2.239 116.667 114.554 -0.211 0.000 2.894 99 T HA 0.268 4.618 4.350 0.000 0.000 0.309 99 T C -1.225 173.144 174.700 -0.551 0.000 1.208 99 T CA -0.769 61.128 62.100 -0.339 0.000 1.016 99 T CB 1.338 69.996 68.868 -0.350 0.000 1.192 99 T HN 0.583 nan 8.240 nan 0.000 0.491 100 E N 1.532 121.503 120.200 -0.381 0.000 2.392 100 E HA 0.427 4.778 4.350 0.000 0.000 0.256 100 E C -0.807 175.485 176.600 -0.513 0.000 1.145 100 E CA 0.075 56.272 56.400 -0.339 0.000 0.929 100 E CB 0.383 30.005 29.700 -0.129 0.000 0.998 100 E HN 0.458 nan 8.360 nan 0.000 0.442 101 F N -0.917 119.032 119.950 -0.000 0.000 2.561 101 F HA 0.389 4.917 4.527 0.000 0.000 0.321 101 F C 0.725 176.525 175.800 -0.001 0.000 1.065 101 F CA -1.112 56.884 58.000 -0.006 0.000 0.934 101 F CB 1.347 40.357 39.000 0.016 0.000 1.215 101 F HN 0.429 nan 8.300 nan 0.000 0.471 102 A N 1.780 124.698 122.820 0.164 0.000 2.810 102 A HA 0.214 4.534 4.320 0.000 0.000 0.247 102 A C -0.392 177.042 177.584 -0.250 0.000 1.576 102 A CA 0.405 52.420 52.037 -0.037 0.000 1.294 102 A CB -1.432 17.507 19.000 -0.101 0.000 0.976 102 A HN 0.663 nan 8.150 nan 0.000 0.631 103 H N 0.167 119.284 119.070 0.077 0.000 3.038 103 H HA 0.177 4.733 4.556 0.000 0.000 0.362 103 H C -0.481 174.867 175.328 0.034 0.000 1.167 103 H CA -0.647 55.408 56.048 0.013 0.000 1.197 103 H CB 1.094 30.803 29.762 -0.089 0.000 1.840 103 H HN 0.720 nan 8.280 nan 0.000 0.540 104 H N 0.823 119.995 119.070 0.170 0.000 2.948 104 H HA 0.154 4.710 4.556 0.000 0.000 0.351 104 H C 0.086 175.495 175.328 0.135 0.000 1.079 104 H CA 0.390 56.511 56.048 0.121 0.000 1.407 104 H CB 0.889 30.701 29.762 0.083 0.000 1.373 104 H HN 0.684 nan 8.280 nan 0.000 0.605 105 G N 0.875 109.811 108.800 0.227 0.000 2.773 105 G HA2 0.475 4.435 3.960 0.000 0.000 0.186 105 G HA3 0.475 4.435 3.960 0.000 0.000 0.186 105 G C 0.375 175.416 174.900 0.236 0.000 1.411 105 G CA -0.168 45.041 45.100 0.181 0.000 1.054 105 G HN 1.122 nan 8.290 nan 0.000 0.579 106 G N -0.465 108.433 108.800 0.163 0.000 2.601 106 G HA2 -0.116 3.844 3.960 0.000 0.000 0.261 106 G HA3 -0.116 3.844 3.960 0.000 0.000 0.261 106 G C -2.502 172.484 174.900 0.144 0.000 1.289 106 G CA -0.034 45.149 45.100 0.139 0.000 0.920 106 G HN 0.764 nan 8.290 nan 0.000 0.571 107 P HA 0.442 nan 4.420 nan 0.000 0.267 107 P C 0.095 177.483 177.300 0.147 0.000 1.205 107 P CA 0.521 63.680 63.100 0.099 0.000 0.765 107 P CB 0.440 32.179 31.700 0.065 0.000 0.828 108 Q N -0.417 119.450 119.800 0.113 0.000 2.461 108 Q HA -0.196 4.144 4.340 0.000 0.000 0.264 108 Q C 0.803 176.874 176.000 0.119 0.000 1.085 108 Q CA 1.369 57.242 55.803 0.117 0.000 1.006 108 Q CB -2.312 26.506 28.738 0.133 0.000 1.437 108 Q HN 0.719 nan 8.270 nan 0.000 0.514 109 G N -0.570 108.281 108.800 0.084 0.000 2.547 109 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 109 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 109 G C -0.766 174.059 174.900 -0.123 0.000 1.211 109 G CA -0.739 44.304 45.100 -0.095 0.000 0.950 109 G HN 0.190 nan 8.290 nan 0.000 0.504 110 L N -0.028 121.080 121.223 -0.191 0.000 2.319 110 L HA 0.442 4.782 4.340 0.000 0.000 0.280 110 L C 0.455 177.280 176.870 -0.075 0.000 1.099 110 L CA 0.079 54.785 54.840 -0.223 0.000 0.828 110 L CB 0.790 42.600 42.059 -0.416 0.000 1.150 110 L HN 0.455 nan 8.230 nan 0.000 0.442 111 L N 5.292 126.487 121.223 -0.046 0.000 2.749 111 L HA 0.398 4.738 4.340 0.000 0.000 0.242 111 L C -0.450 176.578 176.870 0.263 0.000 1.103 111 L CA -0.116 54.822 54.840 0.164 0.000 0.906 111 L CB 0.198 42.348 42.059 0.151 0.000 1.228 111 L HN 0.553 nan 8.230 nan 0.000 0.517 112 F N 0.454 120.261 119.950 -0.238 0.000 2.654 112 F HA 0.490 5.017 4.527 0.000 0.000 0.314 112 F C -1.494 174.064 175.800 -0.404 0.000 1.116 112 F CA -0.454 57.377 58.000 -0.283 0.000 1.017 112 F CB 1.467 40.280 39.000 -0.312 0.000 1.285 112 F HN -0.196 nan 8.300 nan 0.000 0.448 113 Q N 3.568 122.682 119.800 -1.143 0.000 2.456 113 Q HA 0.790 5.130 4.340 0.000 0.000 0.283 113 Q C -1.929 173.426 176.000 -1.076 0.000 1.084 113 Q CA -1.285 54.021 55.803 -0.827 0.000 0.801 113 Q CB 3.436 31.914 28.738 -0.433 0.000 1.434 113 Q HN 0.584 nan 8.270 nan 0.000 0.419 114 V N 1.357 120.950 119.914 -0.535 0.000 2.925 114 V HA 0.554 4.674 4.120 0.000 0.000 0.311 114 V C -1.773 174.297 176.094 -0.040 0.000 1.104 114 V CA -0.354 61.770 62.300 -0.292 0.000 0.954 114 V CB 2.187 33.938 31.823 -0.120 0.000 1.022 114 V HN 0.981 nan 8.190 nan 0.000 0.427 115 D N 3.337 123.754 120.400 0.028 0.000 2.714 115 D HA 0.899 5.539 4.640 0.000 0.000 0.278 115 D C -0.197 176.172 176.300 0.114 0.000 1.102 115 D CA -0.045 54.003 54.000 0.080 0.000 1.108 115 D CB 1.864 42.718 40.800 0.089 0.000 1.444 115 D HN 1.153 nan 8.370 nan 0.000 0.568 116 G N -1.647 107.224 108.800 0.119 0.000 2.349 116 G HA2 0.478 4.438 3.960 0.000 0.000 0.294 116 G HA3 0.478 4.438 3.960 0.000 0.000 0.294 116 G C -1.913 173.039 174.900 0.087 0.000 1.380 116 G CA -0.489 44.681 45.100 0.117 0.000 0.811 116 G HN 0.534 nan 8.290 nan 0.000 0.519 117 V N 0.126 120.072 119.914 0.053 0.000 2.555 117 V HA 0.842 4.963 4.120 0.000 0.000 0.302 117 V C 0.560 176.688 176.094 0.056 0.000 1.038 117 V CA -0.066 62.207 62.300 -0.044 0.000 0.887 117 V CB 1.068 32.844 31.823 -0.079 0.000 0.991 117 V HN 1.539 nan 8.190 nan 0.000 0.434 118 A N 3.660 126.526 122.820 0.077 0.000 2.346 118 A HA 0.941 5.261 4.320 0.000 0.000 0.313 118 A C -1.632 176.071 177.584 0.198 0.000 1.140 118 A CA -0.630 51.473 52.037 0.111 0.000 0.826 118 A CB 1.731 20.738 19.000 0.013 0.000 1.332 118 A HN 0.986 nan 8.150 nan 0.000 0.457 119 Y N 0.010 120.268 120.300 -0.070 0.000 2.504 119 Y HA 0.627 5.177 4.550 0.000 0.000 0.344 119 Y C -0.528 175.261 175.900 -0.184 0.000 1.023 119 Y CA -0.330 57.628 58.100 -0.237 0.000 1.020 119 Y CB 2.158 40.382 38.460 -0.394 0.000 1.282 119 Y HN 0.804 nan 8.280 nan 0.000 0.454 120 S N 5.149 120.326 115.700 -0.871 0.000 2.653 120 S HA 0.287 4.757 4.470 0.000 0.000 0.268 120 S C -1.878 172.113 174.600 -1.015 0.000 1.153 120 S CA -0.843 56.890 58.200 -0.778 0.000 1.036 120 S CB 0.360 63.297 63.200 -0.438 0.000 1.103 120 S HN 0.703 nan 8.310 nan 0.000 0.466 121 K N 3.729 123.544 120.400 -0.976 0.000 2.412 121 K HA 0.312 4.632 4.320 0.000 0.000 0.284 121 K C -0.373 175.936 176.600 -0.484 0.000 1.046 121 K CA 0.673 56.600 56.287 -0.599 0.000 0.999 121 K CB -0.072 32.286 32.500 -0.236 0.000 0.941 121 K HN 0.725 nan 8.250 nan 0.000 0.474 122 H N 0.000 118.988 119.070 -0.137 0.000 2.539 122 H HA 0.000 4.556 4.556 0.000 0.000 0.296 122 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 122 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496