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 3oan_1_A DATA FIRST_RESID 8 DATA SEQUENCE ENEEVLFCEK AKLLIFDSDT KGYTSRGVGE LKLLRKKDDK GKVRVLXRSE DATA SEQUENCE GXGHVLLNTS VVKSFKYQPI DADNENLIKW PIITDGKLET FIIKVKQKAD DATA SEQUENCE GRRLVGAVAD AQQAXE 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.602 176.600 0.004 0.000 1.382 8 E CA 0.000 56.402 56.400 0.003 0.000 0.976 8 E CB 0.000 29.702 29.700 0.003 0.000 0.812 9 N N 1.471 120.174 118.700 0.005 0.000 2.295 9 N HA 0.103 4.844 4.740 0.001 0.000 0.221 9 N C -0.835 174.679 175.510 0.007 0.000 1.129 9 N CA 0.196 53.249 53.050 0.005 0.000 0.836 9 N CB 0.392 38.882 38.487 0.006 0.000 1.040 9 N HN 0.308 nan 8.380 nan 0.000 0.494 10 E N 0.730 120.934 120.200 0.007 0.000 2.222 10 E HA 0.123 4.474 4.350 0.001 0.000 0.267 10 E C -0.954 175.651 176.600 0.009 0.000 0.884 10 E CA -0.681 55.725 56.400 0.009 0.000 0.764 10 E CB 1.626 31.332 29.700 0.011 0.000 1.169 10 E HN 0.310 nan 8.360 nan 0.000 0.413 11 E N 0.869 121.076 120.200 0.012 0.000 2.248 11 E HA 0.412 4.763 4.350 0.001 0.000 0.272 11 E C -0.739 175.872 176.600 0.019 0.000 1.008 11 E CA -0.872 55.536 56.400 0.013 0.000 0.856 11 E CB 1.327 31.036 29.700 0.014 0.000 1.120 11 E HN 0.057 nan 8.360 nan 0.000 0.397 12 V N 4.024 123.948 119.914 0.017 0.000 2.385 12 V HA 0.059 4.180 4.120 0.001 0.000 0.269 12 V C 0.859 176.978 176.094 0.042 0.000 1.043 12 V CA -0.331 61.983 62.300 0.024 0.000 0.906 12 V CB 0.537 32.360 31.823 0.001 0.000 0.995 12 V HN 0.746 nan 8.190 nan 0.000 0.467 13 L N 4.439 125.708 121.223 0.077 0.000 2.477 13 L HA 0.392 4.733 4.340 0.001 0.000 0.220 13 L C 0.205 177.193 176.870 0.196 0.000 1.106 13 L CA 0.849 55.752 54.840 0.106 0.000 0.851 13 L CB 0.177 42.293 42.059 0.095 0.000 0.994 13 L HN 0.592 nan 8.230 nan 0.000 0.462 14 F N -0.297 119.654 119.950 0.001 0.000 2.672 14 F HA 0.471 4.999 4.527 0.001 0.000 0.311 14 F C -1.603 174.191 175.800 -0.010 0.000 1.113 14 F CA -1.352 56.648 58.000 0.000 0.000 0.996 14 F CB 1.416 40.421 39.000 0.009 0.000 1.286 14 F HN -0.295 nan 8.300 nan 0.000 0.441 15 C N 5.445 124.263 119.300 -0.803 0.000 2.705 15 C HA 0.832 5.293 4.460 0.001 0.000 0.369 15 C C -1.587 172.971 174.990 -0.720 0.000 1.069 15 C CA 0.049 58.745 59.018 -0.536 0.000 1.260 15 C CB 0.598 28.190 27.740 -0.248 0.000 1.764 15 C HN 0.998 nan 8.230 nan 0.000 0.469 16 E N 2.792 122.696 120.200 -0.493 0.000 2.388 16 E HA 0.374 4.725 4.350 0.001 0.000 0.280 16 E C -1.431 175.125 176.600 -0.073 0.000 1.019 16 E CA -0.535 55.690 56.400 -0.290 0.000 0.806 16 E CB 1.372 30.886 29.700 -0.311 0.000 1.246 16 E HN 0.721 nan 8.360 nan 0.000 0.443 17 K N 1.199 121.570 120.400 -0.047 0.000 2.451 17 K HA 0.551 4.872 4.320 0.001 0.000 0.280 17 K C -1.016 175.596 176.600 0.020 0.000 1.020 17 K CA 0.474 56.751 56.287 -0.016 0.000 1.008 17 K CB 0.343 32.832 32.500 -0.017 0.000 0.917 17 K HN 0.472 nan 8.250 nan 0.000 0.478 18 A N 3.870 126.697 122.820 0.012 0.000 2.594 18 A HA 0.511 4.832 4.320 0.001 0.000 0.291 18 A C -1.557 176.022 177.584 -0.007 0.000 1.105 18 A CA -0.843 51.206 52.037 0.019 0.000 0.694 18 A CB 1.468 20.485 19.000 0.027 0.000 1.291 18 A HN 0.685 nan 8.150 nan 0.000 0.410 19 K N 0.678 121.074 120.400 -0.005 0.000 2.324 19 K HA 0.649 4.970 4.320 0.001 0.000 0.253 19 K C -1.817 174.770 176.600 -0.021 0.000 0.932 19 K CA -0.660 55.619 56.287 -0.014 0.000 0.799 19 K CB 1.591 34.090 32.500 -0.002 0.000 1.154 19 K HN 0.602 nan 8.250 nan 0.000 0.425 20 L N 5.330 126.530 121.223 -0.039 0.000 2.282 20 L HA 0.468 4.808 4.340 0.001 0.000 0.288 20 L C -1.696 175.151 176.870 -0.037 0.000 1.033 20 L CA -0.298 54.509 54.840 -0.054 0.000 0.807 20 L CB 1.009 43.005 42.059 -0.105 0.000 1.209 20 L HN 0.613 nan 8.230 nan 0.000 0.423 21 L N 6.243 127.471 121.223 0.008 0.000 2.362 21 L HA 0.641 4.982 4.340 0.001 0.000 0.271 21 L C -0.697 176.278 176.870 0.175 0.000 1.002 21 L CA -0.220 54.676 54.840 0.092 0.000 0.818 21 L CB 1.920 44.062 42.059 0.138 0.000 1.298 21 L HN 0.486 nan 8.230 nan 0.000 0.420 22 I N 1.636 122.289 120.570 0.140 0.000 2.619 22 I HA 0.304 4.474 4.170 0.001 0.000 0.292 22 I C -0.813 175.264 176.117 -0.066 0.000 1.100 22 I CA -0.636 60.685 61.300 0.036 0.000 1.043 22 I CB 2.515 40.329 38.000 -0.309 0.000 1.239 22 I HN 0.409 nan 8.210 nan 0.000 0.420 23 F N 5.301 124.962 119.950 -0.482 0.000 2.578 23 F HA 0.075 4.603 4.527 0.001 0.000 0.376 23 F C 0.409 176.040 175.800 -0.282 0.000 1.085 23 F CA 0.353 57.933 58.000 -0.699 0.000 1.260 23 F CB 0.436 38.971 39.000 -0.775 0.000 1.095 23 F HN 0.409 nan 8.300 nan 0.000 0.573 24 D N 4.270 124.110 120.400 -0.934 0.000 2.427 24 D HA 0.091 4.732 4.640 0.001 0.000 0.226 24 D C 0.818 176.631 176.300 -0.813 0.000 1.076 24 D CA -0.045 53.590 54.000 -0.608 0.000 0.849 24 D CB 1.478 42.048 40.800 -0.382 0.000 1.052 24 D HN 0.641 nan 8.370 nan 0.000 0.515 25 S N 2.741 118.181 115.700 -0.434 0.000 2.442 25 S HA -0.180 4.291 4.470 0.001 0.000 0.236 25 S C 1.059 175.562 174.600 -0.162 0.000 1.007 25 S CA 0.845 58.928 58.200 -0.194 0.000 0.965 25 S CB 0.117 63.342 63.200 0.041 0.000 0.773 25 S HN 0.367 nan 8.310 nan 0.000 0.504 26 D N 1.685 121.980 120.400 -0.175 0.000 2.110 26 D HA 0.028 4.669 4.640 0.001 0.000 0.202 26 D C 2.068 178.282 176.300 -0.142 0.000 0.975 26 D CA 1.605 55.533 54.000 -0.120 0.000 0.839 26 D CB -0.918 39.825 40.800 -0.095 0.000 0.996 26 D HN 0.356 nan 8.370 nan 0.000 0.464 27 T N 0.159 114.590 114.554 -0.205 0.000 2.915 27 T HA -0.080 4.271 4.350 0.001 0.000 0.269 27 T C 0.606 175.183 174.700 -0.206 0.000 1.071 27 T CA 0.743 62.731 62.100 -0.187 0.000 1.132 27 T CB -0.035 68.715 68.868 -0.197 0.000 0.878 27 T HN 0.193 nan 8.240 nan 0.000 0.479 28 K N -0.024 120.166 120.400 -0.349 0.000 3.230 28 K HA -0.123 4.197 4.320 0.001 0.000 0.285 28 K C 0.212 176.697 176.600 -0.192 0.000 1.196 28 K CA 0.242 56.382 56.287 -0.245 0.000 0.838 28 K CB -1.605 30.903 32.500 0.013 0.000 1.262 28 K HN 0.555 nan 8.250 nan 0.000 0.492 29 G N -0.794 107.698 108.800 -0.513 0.000 2.649 29 G HA2 0.485 4.446 3.960 0.001 0.000 0.290 29 G HA3 0.485 4.446 3.960 0.001 0.000 0.290 29 G C -1.632 173.122 174.900 -0.245 0.000 1.426 29 G CA -0.999 44.022 45.100 -0.132 0.000 0.794 29 G HN 0.072 nan 8.290 nan 0.000 0.483 30 Y N 1.039 121.378 120.300 0.064 0.000 2.377 30 Y HA 0.444 4.995 4.550 0.001 0.000 0.330 30 Y C 1.271 177.161 175.900 -0.017 0.000 1.108 30 Y CA 0.564 58.698 58.100 0.057 0.000 1.308 30 Y CB 1.406 39.936 38.460 0.117 0.000 1.216 30 Y HN 0.535 nan 8.280 nan 0.000 0.518 31 T N -0.467 114.130 114.554 0.072 0.000 2.876 31 T HA 0.374 4.725 4.350 0.001 0.000 0.289 31 T C -0.242 174.474 174.700 0.027 0.000 1.014 31 T CA -1.160 60.952 62.100 0.020 0.000 0.986 31 T CB 1.564 70.402 68.868 -0.050 0.000 1.021 31 T HN 0.525 nan 8.240 nan 0.000 0.458 32 S N 1.063 116.774 115.700 0.019 0.000 2.537 32 S HA 0.165 4.636 4.470 0.001 0.000 0.286 32 S C 0.928 175.518 174.600 -0.016 0.000 1.299 32 S CA -0.643 57.560 58.200 0.006 0.000 1.067 32 S CB 0.021 63.224 63.200 0.006 0.000 0.864 32 S HN 0.629 nan 8.310 nan 0.000 0.494 33 R N 2.894 123.373 120.500 -0.035 0.000 2.397 33 R HA 0.338 4.678 4.340 0.001 0.000 0.241 33 R C 0.953 177.242 176.300 -0.018 0.000 0.914 33 R CA 0.542 56.617 56.100 -0.041 0.000 1.071 33 R CB -0.081 30.164 30.300 -0.091 0.000 1.116 33 R HN 0.812 nan 8.270 nan 0.000 0.524 34 G N -0.645 108.141 108.800 -0.022 0.000 2.353 34 G HA2 0.126 4.087 3.960 0.001 0.000 0.308 34 G HA3 0.126 4.087 3.960 0.001 0.000 0.308 34 G C -1.792 173.089 174.900 -0.031 0.000 1.418 34 G CA -0.848 44.243 45.100 -0.015 0.000 0.966 34 G HN -0.096 nan 8.290 nan 0.000 0.638 35 V N 0.288 120.187 119.914 -0.025 0.000 2.604 35 V HA 1.012 5.133 4.120 0.001 0.000 0.305 35 V C 0.824 176.894 176.094 -0.040 0.000 1.043 35 V CA 0.647 62.931 62.300 -0.027 0.000 0.888 35 V CB 1.362 33.178 31.823 -0.012 0.000 0.995 35 V HN 2.147 nan 8.190 nan 0.000 0.429 36 G N 2.690 111.464 108.800 -0.044 0.000 2.430 36 G HA2 0.441 4.402 3.960 0.001 0.000 0.300 36 G HA3 0.441 4.402 3.960 0.001 0.000 0.300 36 G C -1.613 173.260 174.900 -0.044 0.000 1.330 36 G CA -0.627 44.442 45.100 -0.052 0.000 0.813 36 G HN 0.593 nan 8.290 nan 0.000 0.487 37 E N -0.294 119.877 120.200 -0.048 0.000 2.194 37 E HA 0.414 4.765 4.350 0.001 0.000 0.284 37 E C -0.786 175.791 176.600 -0.038 0.000 1.035 37 E CA -0.532 55.841 56.400 -0.045 0.000 0.836 37 E CB 1.080 30.751 29.700 -0.049 0.000 1.070 37 E HN 0.382 nan 8.360 nan 0.000 0.401 38 L N 5.127 126.344 121.223 -0.011 0.000 2.275 38 L HA 0.360 4.701 4.340 0.001 0.000 0.288 38 L C -1.068 175.844 176.870 0.069 0.000 1.046 38 L CA -0.014 54.839 54.840 0.020 0.000 0.805 38 L CB 0.708 42.805 42.059 0.064 0.000 1.193 38 L HN 0.370 nan 8.230 nan 0.000 0.426 39 K N 5.357 125.785 120.400 0.047 0.000 2.345 39 K HA 0.464 4.784 4.320 0.001 0.000 0.255 39 K C -1.432 175.226 176.600 0.097 0.000 0.934 39 K CA -0.928 55.404 56.287 0.075 0.000 0.801 39 K CB 2.275 34.785 32.500 0.018 0.000 1.137 39 K HN 0.457 nan 8.250 nan 0.000 0.424 40 L N 4.829 126.156 121.223 0.174 0.000 2.265 40 L HA 0.396 4.736 4.340 0.001 0.000 0.288 40 L C -1.444 175.478 176.870 0.085 0.000 1.058 40 L CA -0.118 54.793 54.840 0.119 0.000 0.809 40 L CB 0.349 42.494 42.059 0.143 0.000 1.179 40 L HN 0.499 nan 8.230 nan 0.000 0.429 41 L N 5.697 126.952 121.223 0.054 0.000 2.365 41 L HA 0.663 5.004 4.340 0.001 0.000 0.273 41 L C -0.366 176.523 176.870 0.031 0.000 1.000 41 L CA -0.673 54.189 54.840 0.038 0.000 0.819 41 L CB 1.921 43.996 42.059 0.026 0.000 1.284 41 L HN 0.590 nan 8.230 nan 0.000 0.418 42 R N 2.308 122.824 120.500 0.026 0.000 2.561 42 R HA 0.388 4.728 4.340 0.001 0.000 0.297 42 R C -0.962 175.348 176.300 0.015 0.000 0.969 42 R CA -0.879 55.233 56.100 0.020 0.000 0.879 42 R CB 1.467 31.779 30.300 0.020 0.000 1.178 42 R HN 0.400 nan 8.270 nan 0.000 0.445 43 K N 3.738 124.145 120.400 0.012 0.000 2.436 43 K HA -0.023 4.298 4.320 0.001 0.000 0.282 43 K C 0.450 177.055 176.600 0.009 0.000 1.044 43 K CA 0.300 56.593 56.287 0.010 0.000 1.028 43 K CB 0.806 33.311 32.500 0.008 0.000 0.919 43 K HN 0.623 nan 8.250 nan 0.000 0.474 44 K N 1.444 121.849 120.400 0.008 0.000 2.152 44 K HA -0.193 4.128 4.320 0.001 0.000 0.206 44 K C 1.253 177.856 176.600 0.006 0.000 1.048 44 K CA 1.891 58.182 56.287 0.007 0.000 0.933 44 K CB 0.122 32.626 32.500 0.006 0.000 0.721 44 K HN 0.620 nan 8.250 nan 0.000 0.447 45 D N -0.165 120.238 120.400 0.005 0.000 2.333 45 D HA -0.089 4.552 4.640 0.001 0.000 0.208 45 D C 0.035 176.337 176.300 0.003 0.000 0.984 45 D CA 0.643 54.646 54.000 0.004 0.000 0.873 45 D CB 0.157 40.959 40.800 0.004 0.000 0.935 45 D HN -0.071 nan 8.370 nan 0.000 0.521 46 D N 0.139 120.541 120.400 0.004 0.000 2.479 46 D HA 0.157 4.798 4.640 0.001 0.000 0.246 46 D C 0.298 176.600 176.300 0.003 0.000 1.336 46 D CA -0.444 53.558 54.000 0.003 0.000 0.967 46 D CB 1.502 42.303 40.800 0.002 0.000 1.275 46 D HN -0.191 nan 8.370 nan 0.000 0.577 47 K N 1.257 121.659 120.400 0.003 0.000 2.504 47 K HA 0.074 4.395 4.320 0.001 0.000 0.195 47 K C 1.569 178.169 176.600 0.001 0.000 1.036 47 K CA 0.444 56.733 56.287 0.003 0.000 0.984 47 K CB 0.493 32.995 32.500 0.003 0.000 0.788 47 K HN 0.373 nan 8.250 nan 0.000 0.488 48 G N 0.942 109.741 108.800 -0.002 0.000 2.880 48 G HA2 -0.077 3.884 3.960 0.001 0.000 0.209 48 G HA3 -0.077 3.884 3.960 0.001 0.000 0.209 48 G C 0.246 175.142 174.900 -0.005 0.000 1.157 48 G CA -0.019 45.077 45.100 -0.006 0.000 0.779 48 G HN 0.013 nan 8.290 nan 0.000 0.539 49 K N 0.897 121.297 120.400 -0.000 0.000 2.347 49 K HA 0.559 4.879 4.320 0.001 0.000 0.262 49 K C -1.001 175.604 176.600 0.008 0.000 1.052 49 K CA -0.171 56.117 56.287 0.003 0.000 0.946 49 K CB 1.642 34.145 32.500 0.005 0.000 1.220 49 K HN -0.060 nan 8.250 nan 0.000 0.450 50 V N 4.017 123.937 119.914 0.009 0.000 2.638 50 V HA 0.630 4.751 4.120 0.001 0.000 0.306 50 V C -0.537 175.574 176.094 0.029 0.000 1.052 50 V CA -1.004 61.305 62.300 0.015 0.000 0.885 50 V CB 1.933 33.760 31.823 0.006 0.000 0.999 50 V HN 0.770 nan 8.190 nan 0.000 0.424 51 R N 2.576 123.100 120.500 0.041 0.000 2.764 51 R HA 0.905 5.246 4.340 0.001 0.000 0.270 51 R C -1.363 174.974 176.300 0.061 0.000 1.014 51 R CA -0.935 55.202 56.100 0.062 0.000 0.904 51 R CB 2.117 32.446 30.300 0.049 0.000 1.236 51 R HN 0.507 nan 8.270 nan 0.000 0.466 52 V N -0.079 119.872 119.914 0.061 0.000 2.532 52 V HA 0.751 4.872 4.120 0.001 0.000 0.295 52 V C -0.512 175.560 176.094 -0.036 0.000 1.041 52 V CA -0.828 61.455 62.300 -0.028 0.000 0.926 52 V CB 1.189 32.876 31.823 -0.227 0.000 0.992 52 V HN 0.729 nan 8.190 nan 0.000 0.457 56 S N 1.419 116.996 115.700 -0.204 0.000 2.573 56 S HA 0.085 4.556 4.470 0.001 0.000 0.277 56 S C 0.236 174.811 174.600 -0.040 0.000 1.346 56 S CA -0.421 57.695 58.200 -0.139 0.000 1.034 56 S CB 1.012 64.105 63.200 -0.179 0.000 0.879 56 S HN 0.491 nan 8.310 nan 0.000 0.528 57 E N 0.935 121.123 120.200 -0.019 0.000 2.366 57 E HA 0.518 4.869 4.350 0.001 0.000 0.266 57 E C 0.872 177.486 176.600 0.024 0.000 1.051 57 E CA 0.379 56.779 56.400 -0.000 0.000 0.884 57 E CB 0.623 30.320 29.700 -0.005 0.000 1.006 57 E HN 1.088 nan 8.360 nan 0.000 0.417 61 H N -0.145 118.921 119.070 -0.007 0.000 2.495 61 H HA 0.610 5.167 4.556 0.001 0.000 0.350 61 H C -0.355 174.970 175.328 -0.005 0.000 1.202 61 H CA -0.914 55.131 56.048 -0.005 0.000 1.322 61 H CB 1.227 30.986 29.762 -0.004 0.000 1.544 61 H HN -0.118 nan 8.280 nan 0.000 0.565 62 V N 3.753 123.645 119.914 -0.037 0.000 2.421 62 V HA -0.064 4.056 4.120 0.001 0.000 0.271 62 V C 1.652 177.645 176.094 -0.169 0.000 1.031 62 V CA 0.060 62.303 62.300 -0.095 0.000 1.032 62 V CB -0.233 31.587 31.823 -0.005 0.000 1.009 62 V HN 0.686 nan 8.190 nan 0.000 0.477 63 L N 4.702 125.772 121.223 -0.254 0.000 2.209 63 L HA 0.232 4.573 4.340 0.001 0.000 0.207 63 L C 0.341 177.167 176.870 -0.074 0.000 1.094 63 L CA 0.936 55.654 54.840 -0.203 0.000 0.790 63 L CB 0.231 42.149 42.059 -0.234 0.000 0.932 63 L HN 0.475 nan 8.230 nan 0.000 0.447 64 L N -0.376 120.811 121.223 -0.060 0.000 2.526 64 L HA 0.453 4.793 4.340 0.001 0.000 0.263 64 L C -1.368 175.498 176.870 -0.007 0.000 0.943 64 L CA -0.263 54.573 54.840 -0.007 0.000 0.859 64 L CB 1.832 43.862 42.059 -0.048 0.000 1.313 64 L HN -0.133 nan 8.230 nan 0.000 0.406 65 N N 2.285 121.009 118.700 0.039 0.000 2.621 65 N HA 0.535 5.276 4.740 0.001 0.000 0.271 65 N C -1.829 173.725 175.510 0.074 0.000 1.181 65 N CA -0.048 53.025 53.050 0.038 0.000 0.805 65 N CB 1.430 39.937 38.487 0.034 0.000 1.351 65 N HN 0.627 nan 8.380 nan 0.000 0.539 66 T N 0.824 115.432 114.554 0.090 0.000 2.923 66 T HA 0.514 4.865 4.350 0.001 0.000 0.311 66 T C -0.825 173.967 174.700 0.153 0.000 1.183 66 T CA -0.305 61.880 62.100 0.140 0.000 1.020 66 T CB 0.786 69.785 68.868 0.218 0.000 1.165 66 T HN 0.265 nan 8.240 nan 0.000 0.482 67 S N 1.777 117.552 115.700 0.124 0.000 2.576 67 S HA 0.332 4.802 4.470 0.001 0.000 0.276 67 S C 0.201 174.878 174.600 0.129 0.000 1.339 67 S CA -0.633 57.622 58.200 0.092 0.000 1.039 67 S CB 0.875 64.097 63.200 0.037 0.000 0.902 67 S HN 0.599 nan 8.310 nan 0.000 0.516 68 V N 3.746 123.706 119.914 0.076 0.000 2.521 68 V HA 0.114 4.235 4.120 0.001 0.000 0.286 68 V C 0.074 176.163 176.094 -0.009 0.000 1.034 68 V CA -0.202 62.100 62.300 0.003 0.000 1.045 68 V CB 0.783 32.554 31.823 -0.088 0.000 0.974 68 V HN 0.644 nan 8.190 nan 0.000 0.480 69 V N 6.338 126.255 119.914 0.005 0.000 2.394 69 V HA 0.247 4.368 4.120 0.001 0.000 0.282 69 V C 1.050 177.048 176.094 -0.160 0.000 1.031 69 V CA -0.630 61.512 62.300 -0.262 0.000 0.881 69 V CB 1.234 32.506 31.823 -0.918 0.000 0.982 69 V HN 0.851 nan 8.190 nan 0.000 0.451 70 K N 1.925 122.239 120.400 -0.144 0.000 2.152 70 K HA -0.109 4.212 4.320 0.001 0.000 0.206 70 K C 1.878 178.438 176.600 -0.067 0.000 1.048 70 K CA 1.551 57.796 56.287 -0.069 0.000 0.933 70 K CB -0.063 32.398 32.500 -0.064 0.000 0.721 70 K HN 0.625 nan 8.250 nan 0.000 0.447 71 S N 0.084 115.699 115.700 -0.141 0.000 2.607 71 S HA 0.082 4.553 4.470 0.001 0.000 0.224 71 S C -0.066 174.625 174.600 0.152 0.000 0.969 71 S CA 0.287 58.465 58.200 -0.036 0.000 0.927 71 S CB 0.023 63.192 63.200 -0.051 0.000 0.772 71 S HN 0.044 nan 8.310 nan 0.000 0.533 72 F N 2.269 122.100 119.950 -0.200 0.000 2.425 72 F HA 0.494 5.022 4.527 0.001 0.000 0.331 72 F C 0.538 176.022 175.800 -0.527 0.000 1.085 72 F CA -2.169 55.574 58.000 -0.428 0.000 1.028 72 F CB 0.713 39.298 39.000 -0.690 0.000 1.177 72 F HN -0.244 nan 8.300 nan 0.000 0.487 73 K N 2.498 122.671 120.400 -0.378 0.000 2.183 73 K HA 0.358 4.679 4.320 0.001 0.000 0.274 73 K C -1.603 174.626 176.600 -0.618 0.000 1.009 73 K CA -0.416 55.660 56.287 -0.352 0.000 0.888 73 K CB 0.957 33.330 32.500 -0.212 0.000 1.078 73 K HN 0.429 nan 8.250 nan 0.000 0.459 74 Y N 3.054 123.230 120.300 -0.207 0.000 2.587 74 Y HA 0.159 4.710 4.550 0.001 0.000 0.328 74 Y C 0.009 175.836 175.900 -0.122 0.000 0.980 74 Y CA -0.668 57.275 58.100 -0.262 0.000 1.272 74 Y CB 1.013 39.204 38.460 -0.448 0.000 1.094 74 Y HN 0.465 nan 8.280 nan 0.000 0.503 75 Q N 2.464 122.268 119.800 0.006 0.000 2.456 75 Q HA 0.697 5.037 4.340 0.001 0.000 0.283 75 Q C -3.244 172.766 176.000 0.017 0.000 1.084 75 Q CA -2.785 53.020 55.803 0.003 0.000 0.801 75 Q CB 2.772 31.487 28.738 -0.038 0.000 1.434 75 Q HN 0.163 nan 8.270 nan 0.000 0.419 76 P HA 0.101 nan 4.420 nan 0.000 0.271 76 P C 0.474 177.771 177.300 -0.005 0.000 1.233 76 P CA -0.184 62.924 63.100 0.014 0.000 0.789 76 P CB 0.692 32.398 31.700 0.010 0.000 0.951 77 I N -0.049 120.515 120.570 -0.011 0.000 2.118 77 I HA -0.260 3.911 4.170 0.001 0.000 0.241 77 I C 0.802 176.906 176.117 -0.021 0.000 1.070 77 I CA 2.193 63.477 61.300 -0.027 0.000 1.327 77 I CB -0.356 37.621 38.000 -0.039 0.000 1.034 77 I HN 0.597 nan 8.210 nan 0.000 0.405 78 D N -2.820 117.572 120.400 -0.013 0.000 2.865 78 D HA 0.273 4.913 4.640 0.001 0.000 0.343 78 D C 0.238 176.536 176.300 -0.004 0.000 1.372 78 D CA -0.028 53.965 54.000 -0.010 0.000 0.862 78 D CB 0.622 41.416 40.800 -0.009 0.000 1.425 78 D HN -0.125 nan 8.370 nan 0.000 0.501 79 A N -0.711 122.107 122.820 -0.003 0.000 2.066 79 A HA -0.039 4.282 4.320 0.001 0.000 0.218 79 A C 1.227 178.812 177.584 0.003 0.000 1.157 79 A CA 1.374 53.411 52.037 0.000 0.000 0.670 79 A CB -0.618 18.382 19.000 -0.000 0.000 0.804 79 A HN 0.518 nan 8.150 nan 0.000 0.453 80 D N -0.082 120.319 120.400 0.002 0.000 2.349 80 D HA 0.008 4.649 4.640 0.001 0.000 0.215 80 D C -0.188 176.114 176.300 0.004 0.000 1.016 80 D CA 0.377 54.379 54.000 0.004 0.000 0.870 80 D CB 0.040 40.842 40.800 0.004 0.000 0.917 80 D HN 0.340 nan 8.370 nan 0.000 0.524 81 N N 0.958 119.660 118.700 0.003 0.000 2.679 81 N HA 0.064 4.805 4.740 0.001 0.000 0.302 81 N C 0.398 175.912 175.510 0.007 0.000 1.941 81 N CA -0.039 53.013 53.050 0.003 0.000 0.875 81 N CB 1.097 39.581 38.487 -0.005 0.000 1.278 81 N HN 0.148 nan 8.380 nan 0.000 0.490 82 E N 0.551 120.758 120.200 0.012 0.000 2.338 82 E HA -0.087 4.264 4.350 0.001 0.000 0.197 82 E C 1.030 177.645 176.600 0.025 0.000 1.007 82 E CA 0.649 57.059 56.400 0.017 0.000 0.849 82 E CB 0.158 29.869 29.700 0.018 0.000 0.774 82 E HN 0.434 nan 8.360 nan 0.000 0.506 83 N N 0.666 119.382 118.700 0.025 0.000 2.322 83 N HA -0.026 4.715 4.740 0.001 0.000 0.194 83 N C -0.141 175.387 175.510 0.031 0.000 1.126 83 N CA 0.185 53.255 53.050 0.034 0.000 0.845 83 N CB 0.259 38.766 38.487 0.033 0.000 0.976 83 N HN 0.040 nan 8.380 nan 0.000 0.475 84 L N 1.698 122.935 121.223 0.022 0.000 2.377 84 L HA 0.428 4.769 4.340 0.001 0.000 0.270 84 L C -0.861 176.027 176.870 0.030 0.000 0.991 84 L CA -0.518 54.331 54.840 0.015 0.000 0.851 84 L CB 1.843 43.893 42.059 -0.016 0.000 1.218 84 L HN -0.081 nan 8.230 nan 0.000 0.420 85 I N 3.157 123.772 120.570 0.075 0.000 2.321 85 I HA 0.290 4.461 4.170 0.001 0.000 0.291 85 I C 0.344 176.572 176.117 0.185 0.000 0.998 85 I CA -0.777 60.603 61.300 0.133 0.000 1.227 85 I CB 1.406 39.527 38.000 0.201 0.000 1.368 85 I HN 0.527 nan 8.210 nan 0.000 0.466 86 K N 5.956 126.429 120.400 0.123 0.000 2.379 86 K HA 0.073 4.394 4.320 0.001 0.000 0.284 86 K C -0.405 176.328 176.600 0.221 0.000 1.044 86 K CA 0.017 56.373 56.287 0.115 0.000 0.974 86 K CB 1.386 33.883 32.500 -0.006 0.000 0.962 86 K HN 0.577 nan 8.250 nan 0.000 0.474 87 W N 6.560 127.926 121.300 0.110 0.000 2.453 87 W HA 0.228 4.889 4.660 0.002 0.000 0.298 87 W C -2.672 173.861 176.519 0.024 0.000 0.983 87 W CA -2.364 55.100 57.345 0.200 0.000 1.600 87 W CB 1.056 30.674 29.460 0.264 0.000 1.430 87 W HN 0.396 nan 8.180 nan 0.000 0.422 88 P HA 0.195 nan 4.420 nan 0.000 0.269 88 P C -0.601 176.557 177.300 -0.237 0.000 1.209 88 P CA 0.439 63.270 63.100 -0.449 0.000 0.776 88 P CB 1.491 32.603 31.700 -0.980 0.000 0.876 89 I N 1.772 122.209 120.570 -0.222 0.000 2.787 89 I HA 0.331 4.502 4.170 0.001 0.000 0.294 89 I C -1.324 174.770 176.117 -0.039 0.000 1.365 89 I CA -1.012 60.270 61.300 -0.029 0.000 1.029 89 I CB 1.580 39.427 38.000 -0.255 0.000 1.313 89 I HN 0.124 nan 8.210 nan 0.000 0.431 90 I N 6.350 126.984 120.570 0.107 0.000 2.291 90 I HA 0.216 4.386 4.170 0.001 0.000 0.292 90 I C -0.081 176.063 176.117 0.046 0.000 1.064 90 I CA -0.122 61.220 61.300 0.071 0.000 1.269 90 I CB 1.093 39.165 38.000 0.120 0.000 1.418 90 I HN 0.510 nan 8.210 nan 0.000 0.485 91 T N 1.275 115.847 114.554 0.031 0.000 2.771 91 T HA 0.300 4.651 4.350 0.001 0.000 0.281 91 T C -0.228 174.511 174.700 0.065 0.000 0.982 91 T CA -1.077 61.065 62.100 0.069 0.000 0.978 91 T CB 1.239 70.181 68.868 0.123 0.000 0.930 91 T HN 0.292 nan 8.240 nan 0.000 0.447 92 D N 2.175 122.614 120.400 0.065 0.000 2.531 92 D HA 0.312 4.953 4.640 0.001 0.000 0.239 92 D C 1.484 177.809 176.300 0.042 0.000 1.144 92 D CA 1.972 56.002 54.000 0.050 0.000 0.869 92 D CB 0.639 41.468 40.800 0.048 0.000 1.160 92 D HN 1.058 nan 8.370 nan 0.000 0.484 93 G N 2.824 111.645 108.800 0.035 0.000 2.397 93 G HA2 -0.250 3.711 3.960 0.001 0.000 0.211 93 G HA3 -0.250 3.711 3.960 0.001 0.000 0.211 93 G C 0.244 175.157 174.900 0.022 0.000 1.077 93 G CA -0.055 45.061 45.100 0.027 0.000 0.649 93 G HN 0.503 nan 8.290 nan 0.000 0.511 94 K N -0.300 120.114 120.400 0.023 0.000 2.469 94 K HA 0.687 5.008 4.320 0.001 0.000 0.254 94 K C -1.106 175.490 176.600 -0.007 0.000 0.939 94 K CA -0.988 55.304 56.287 0.008 0.000 0.812 94 K CB 2.749 35.255 32.500 0.011 0.000 1.301 94 K HN 0.214 nan 8.250 nan 0.000 0.433 95 L N 2.373 123.572 121.223 -0.039 0.000 2.369 95 L HA 0.200 4.540 4.340 0.001 0.000 0.279 95 L C -0.427 176.385 176.870 -0.096 0.000 1.108 95 L CA 0.805 55.587 54.840 -0.097 0.000 0.852 95 L CB 0.186 42.150 42.059 -0.158 0.000 1.169 95 L HN 0.543 nan 8.230 nan 0.000 0.452 96 E N 2.502 122.642 120.200 -0.101 0.000 2.235 96 E HA 0.438 4.789 4.350 0.001 0.000 0.265 96 E C -0.990 175.565 176.600 -0.076 0.000 0.940 96 E CA -0.722 55.654 56.400 -0.040 0.000 0.819 96 E CB 1.756 31.487 29.700 0.051 0.000 1.206 96 E HN 0.521 nan 8.360 nan 0.000 0.409 97 T N 2.845 117.445 114.554 0.077 0.000 2.788 97 T HA 0.344 4.695 4.350 0.001 0.000 0.296 97 T C -0.601 174.398 174.700 0.499 0.000 1.009 97 T CA -0.540 61.649 62.100 0.150 0.000 0.949 97 T CB -0.123 68.806 68.868 0.102 0.000 0.946 97 T HN 0.163 nan 8.240 nan 0.000 0.453 98 F N 2.396 122.527 119.950 0.303 0.000 2.378 98 F HA 0.567 5.095 4.527 0.001 0.000 0.319 98 F C 0.694 176.649 175.800 0.259 0.000 1.155 98 F CA -1.938 56.264 58.000 0.337 0.000 1.157 98 F CB 0.388 39.560 39.000 0.286 0.000 1.252 98 F HN 0.343 nan 8.300 nan 0.000 0.550 99 I N 2.517 123.297 120.570 0.349 0.000 2.465 99 I HA 0.334 4.505 4.170 0.001 0.000 0.291 99 I C -0.710 175.480 176.117 0.121 0.000 1.014 99 I CA -0.350 61.029 61.300 0.131 0.000 1.093 99 I CB 1.952 39.858 38.000 -0.156 0.000 1.267 99 I HN 0.247 nan 8.210 nan 0.000 0.431 100 I N 6.332 126.977 120.570 0.126 0.000 2.339 100 I HA 0.307 4.477 4.170 0.001 0.000 0.290 100 I C -0.103 176.041 176.117 0.044 0.000 0.994 100 I CA -0.553 60.779 61.300 0.054 0.000 1.191 100 I CB 1.300 39.305 38.000 0.008 0.000 1.343 100 I HN 0.483 nan 8.210 nan 0.000 0.458 101 K N 7.449 127.864 120.400 0.024 0.000 2.235 101 K HA 0.616 4.937 4.320 0.001 0.000 0.266 101 K C -0.867 175.755 176.600 0.037 0.000 0.980 101 K CA -0.566 55.737 56.287 0.025 0.000 0.849 101 K CB 1.455 33.962 32.500 0.013 0.000 1.098 101 K HN 0.502 nan 8.250 nan 0.000 0.445 102 V N 0.991 120.936 119.914 0.052 0.000 2.994 102 V HA 0.392 4.512 4.120 0.001 0.000 0.318 102 V C 1.111 177.235 176.094 0.051 0.000 1.085 102 V CA -0.851 61.491 62.300 0.070 0.000 0.998 102 V CB 1.737 33.634 31.823 0.123 0.000 1.063 102 V HN 0.904 nan 8.190 nan 0.000 0.447 103 K N -0.070 120.357 120.400 0.046 0.000 2.097 103 K HA -0.011 4.310 4.320 0.001 0.000 0.205 103 K C 0.845 177.464 176.600 0.033 0.000 1.050 103 K CA 1.389 57.695 56.287 0.032 0.000 0.938 103 K CB 0.106 32.620 32.500 0.023 0.000 0.718 103 K HN 0.821 nan 8.250 nan 0.000 0.442 104 Q N -0.689 119.137 119.800 0.044 0.000 2.345 104 Q HA 0.204 4.544 4.340 0.001 0.000 0.268 104 Q C -0.079 175.949 176.000 0.047 0.000 1.054 104 Q CA -0.313 55.514 55.803 0.040 0.000 0.835 104 Q CB 1.865 30.626 28.738 0.039 0.000 1.339 104 Q HN -0.083 nan 8.270 nan 0.000 0.447 105 K N 0.867 121.289 120.400 0.037 0.000 2.074 105 K HA -0.222 4.099 4.320 0.001 0.000 0.209 105 K C 1.513 178.139 176.600 0.045 0.000 1.048 105 K CA 1.567 57.876 56.287 0.036 0.000 0.926 105 K CB -0.151 32.364 32.500 0.026 0.000 0.713 105 K HN 0.671 nan 8.250 nan 0.000 0.444 106 A N 1.955 124.803 122.820 0.047 0.000 1.933 106 A HA -0.201 4.120 4.320 0.001 0.000 0.218 106 A C 1.595 179.230 177.584 0.085 0.000 1.175 106 A CA 1.830 53.900 52.037 0.055 0.000 0.628 106 A CB -0.360 18.668 19.000 0.046 0.000 0.814 106 A HN 0.214 nan 8.150 nan 0.000 0.444 107 D N -0.170 120.291 120.400 0.103 0.000 2.144 107 D HA -0.096 4.545 4.640 0.001 0.000 0.199 107 D C 2.032 178.433 176.300 0.169 0.000 0.984 107 D CA 1.454 55.561 54.000 0.179 0.000 0.834 107 D CB -0.666 40.240 40.800 0.175 0.000 0.955 107 D HN 0.458 nan 8.370 nan 0.000 0.465 108 G N 0.930 109.787 108.800 0.095 0.000 2.402 108 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 108 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 108 G C 1.733 176.648 174.900 0.025 0.000 1.162 108 G CA 0.211 45.341 45.100 0.050 0.000 0.777 108 G HN 0.213 nan 8.290 nan 0.000 0.539 109 R N -0.218 120.306 120.500 0.039 0.000 2.081 109 R HA 0.023 4.364 4.340 0.001 0.000 0.235 109 R C 2.666 178.985 176.300 0.031 0.000 1.131 109 R CA 1.086 57.204 56.100 0.031 0.000 0.960 109 R CB -0.283 30.038 30.300 0.035 0.000 0.856 109 R HN 0.228 nan 8.270 nan 0.000 0.436 110 R N 0.681 121.223 120.500 0.071 0.000 2.073 110 R HA -0.143 4.198 4.340 0.001 0.000 0.234 110 R C 2.275 178.569 176.300 -0.010 0.000 1.134 110 R CA 1.174 57.339 56.100 0.109 0.000 0.952 110 R CB -0.362 30.083 30.300 0.242 0.000 0.850 110 R HN 0.079 nan 8.270 nan 0.000 0.433 111 L N 0.345 121.432 121.223 -0.226 0.000 1.989 111 L HA -0.179 4.162 4.340 0.001 0.000 0.211 111 L C 2.040 178.760 176.870 -0.250 0.000 1.071 111 L CA 1.710 56.163 54.840 -0.645 0.000 0.749 111 L CB -0.637 41.004 42.059 -0.697 0.000 0.890 111 L HN 0.007 nan 8.230 nan 0.000 0.431 112 V N 0.129 119.983 119.914 -0.100 0.000 2.287 112 V HA -0.252 3.869 4.120 0.001 0.000 0.248 112 V C 2.615 178.699 176.094 -0.018 0.000 1.053 112 V CA 1.865 64.151 62.300 -0.023 0.000 1.027 112 V CB -1.657 30.170 31.823 0.007 0.000 0.646 112 V HN 0.657 nan 8.190 nan 0.000 0.447 113 G N -0.483 108.309 108.800 -0.013 0.000 2.446 113 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 113 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 113 G C 1.770 176.672 174.900 0.004 0.000 1.168 113 G CA 1.090 46.194 45.100 0.006 0.000 0.771 113 G HN 0.623 nan 8.290 nan 0.000 0.551 114 A N -0.057 122.760 122.820 -0.004 0.000 1.933 114 A HA 0.109 4.430 4.320 0.001 0.000 0.218 114 A C 2.603 180.179 177.584 -0.014 0.000 1.175 114 A CA 1.813 53.856 52.037 0.010 0.000 0.628 114 A CB -0.525 18.503 19.000 0.046 0.000 0.814 114 A HN 0.268 nan 8.150 nan 0.000 0.444 115 V N -0.198 119.686 119.914 -0.050 0.000 2.307 115 V HA -0.220 3.901 4.120 0.001 0.000 0.245 115 V C 3.051 179.129 176.094 -0.027 0.000 1.045 115 V CA 1.867 64.126 62.300 -0.069 0.000 1.024 115 V CB -1.245 30.488 31.823 -0.150 0.000 0.651 115 V HN 0.602 nan 8.190 nan 0.000 0.449 116 A N 0.022 122.842 122.820 -0.001 0.000 1.902 116 A HA -0.250 4.071 4.320 0.001 0.000 0.217 116 A C 1.985 179.575 177.584 0.010 0.000 1.181 116 A CA 2.056 54.102 52.037 0.015 0.000 0.623 116 A CB -0.641 18.369 19.000 0.016 0.000 0.818 116 A HN 0.539 nan 8.150 nan 0.000 0.443 117 D N 0.151 120.557 120.400 0.009 0.000 2.117 117 D HA -0.060 4.581 4.640 0.001 0.000 0.197 117 D C 2.256 178.561 176.300 0.009 0.000 0.987 117 D CA 1.565 55.572 54.000 0.011 0.000 0.829 117 D CB -0.528 40.282 40.800 0.017 0.000 0.961 117 D HN 0.420 nan 8.370 nan 0.000 0.460 118 A N 0.870 123.694 122.820 0.006 0.000 1.883 118 A HA -0.254 4.066 4.320 0.001 0.000 0.217 118 A C 2.140 179.724 177.584 -0.001 0.000 1.186 118 A CA 1.629 53.668 52.037 0.003 0.000 0.624 118 A CB -0.729 18.270 19.000 -0.002 0.000 0.822 118 A HN 0.222 nan 8.150 nan 0.000 0.444 119 Q N -1.363 118.436 119.800 -0.001 0.000 2.135 119 Q HA -0.278 4.063 4.340 0.001 0.000 0.204 119 Q C 2.319 178.320 176.000 0.002 0.000 0.981 119 Q CA 1.819 57.624 55.803 0.004 0.000 0.856 119 Q CB -0.162 28.589 28.738 0.021 0.000 0.902 119 Q HN 0.794 nan 8.270 nan 0.000 0.425 120 Q N 0.717 120.520 119.800 0.004 0.000 2.084 120 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 120 Q C 0.417 176.418 176.000 0.001 0.000 0.978 120 Q CA 1.169 56.973 55.803 0.002 0.000 0.844 120 Q CB -0.218 28.523 28.738 0.004 0.000 0.898 120 Q HN 0.347 nan 8.270 nan 0.000 0.426 123 E N 0.000 120.195 120.200 -0.008 0.000 2.725 123 E HA 0.000 4.351 4.350 0.001 0.000 0.291 123 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 123 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440