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 2cwp_1_A DATA FIRST_RESID 4 DATA SEQUENCE MELYDVDEFW KFQMKVGLVK KAEKIKRTKK LIKLIVDFGN EERTIVTGIA DATA SEQUENCE DQIPPEELEG KKFIFVVNLK PKKFSGVESQ GMLILAETED GKVYLIPVPE DATA SEQUENCE EVPVGARVW 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.308 176.300 0.013 0.000 1.140 4 M CA 0.000 55.300 55.300 0.001 0.000 0.988 4 M CB 0.000 32.605 32.600 0.009 0.000 1.302 5 E N 2.303 122.493 120.200 -0.017 0.000 4.836 5 E HA -0.127 4.223 4.350 -0.001 0.000 0.320 5 E C -1.505 175.076 176.600 -0.031 0.000 1.595 5 E CA 0.746 57.112 56.400 -0.058 0.000 1.187 5 E CB -0.428 29.305 29.700 0.055 0.000 0.811 5 E HN 0.842 nan 8.360 nan 0.000 0.336 6 L N 3.741 124.868 121.223 -0.160 0.000 2.341 6 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 6 L C -0.012 176.736 176.870 -0.204 0.000 1.005 6 L CA -0.865 53.935 54.840 -0.067 0.000 0.818 6 L CB 0.938 42.960 42.059 -0.061 0.000 1.259 6 L HN 0.331 nan 8.230 nan 0.000 0.418 7 Y N 0.298 120.564 120.300 -0.057 0.000 2.596 7 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 7 Y C 0.237 176.100 175.900 -0.062 0.000 1.167 7 Y CA -0.839 57.236 58.100 -0.042 0.000 1.246 7 Y CB 0.984 39.430 38.460 -0.025 0.000 1.347 7 Y HN 0.440 nan 8.280 nan 0.000 0.515 8 D N -0.220 120.255 120.400 0.125 0.000 2.175 8 D HA 0.175 4.814 4.640 -0.001 0.000 0.248 8 D C 0.845 177.138 176.300 -0.013 0.000 1.047 8 D CA -0.068 53.951 54.000 0.032 0.000 0.883 8 D CB 2.156 42.979 40.800 0.037 0.000 1.180 8 D HN 0.384 nan 8.370 nan 0.000 0.438 9 V N 3.711 123.542 119.914 -0.139 0.000 2.324 9 V HA -0.307 3.812 4.120 -0.001 0.000 0.250 9 V C 1.637 177.487 176.094 -0.407 0.000 1.060 9 V CA 2.196 64.259 62.300 -0.395 0.000 1.042 9 V CB -0.617 30.918 31.823 -0.480 0.000 0.650 9 V HN 0.617 nan 8.190 nan 0.000 0.450 10 D N -0.425 119.921 120.400 -0.090 0.000 2.182 10 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 10 D C 2.137 178.557 176.300 0.201 0.000 0.986 10 D CA 1.216 55.309 54.000 0.154 0.000 0.847 10 D CB -0.150 40.760 40.800 0.182 0.000 0.942 10 D HN 0.504 nan 8.370 nan 0.000 0.467 11 E N -0.325 119.972 120.200 0.161 0.000 2.072 11 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 11 E C 1.554 178.362 176.600 0.346 0.000 0.985 11 E CA 0.611 57.153 56.400 0.237 0.000 0.801 11 E CB -0.239 29.612 29.700 0.252 0.000 0.750 11 E HN 0.283 nan 8.360 nan 0.000 0.452 12 F N -0.373 119.624 119.950 0.077 0.000 2.102 12 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 12 F C 1.603 177.652 175.800 0.416 0.000 1.105 12 F CA 1.526 59.595 58.000 0.114 0.000 1.239 12 F CB -0.747 38.131 39.000 -0.202 0.000 0.991 12 F HN 0.143 nan 8.300 nan 0.000 0.474 13 W N 1.649 123.093 121.300 0.239 0.000 2.389 13 W HA -0.243 4.416 4.660 -0.001 0.000 0.267 13 W C 2.293 178.857 176.519 0.074 0.000 1.219 13 W CA 0.725 58.169 57.345 0.166 0.000 1.189 13 W CB -0.355 29.264 29.460 0.265 0.000 1.129 13 W HN 0.151 nan 8.180 nan 0.000 0.581 14 K N -0.059 120.517 120.400 0.293 0.000 2.217 14 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 14 K C 0.307 176.827 176.600 -0.134 0.000 1.051 14 K CA 0.574 56.884 56.287 0.039 0.000 0.952 14 K CB -0.699 31.761 32.500 -0.066 0.000 0.736 14 K HN -0.098 nan 8.250 nan 0.000 0.453 15 F N 2.652 122.586 119.950 -0.028 0.000 2.429 15 F HA 0.192 4.717 4.527 -0.002 0.000 0.348 15 F C 0.424 176.157 175.800 -0.111 0.000 1.109 15 F CA -0.310 57.643 58.000 -0.079 0.000 1.232 15 F CB 0.993 39.925 39.000 -0.113 0.000 1.157 15 F HN -0.041 nan 8.300 nan 0.000 0.564 16 Q N 3.902 123.722 119.800 0.034 0.000 2.341 16 Q HA 0.495 4.835 4.340 -0.001 0.000 0.268 16 Q C -0.916 175.074 176.000 -0.017 0.000 1.013 16 Q CA -0.461 55.312 55.803 -0.050 0.000 0.798 16 Q CB 2.112 30.776 28.738 -0.122 0.000 1.253 16 Q HN 0.596 nan 8.270 nan 0.000 0.457 17 M N 2.476 122.070 119.600 -0.010 0.000 2.364 17 M HA 0.511 4.990 4.480 -0.001 0.000 0.334 17 M C -0.636 175.692 176.300 0.046 0.000 1.107 17 M CA -0.413 54.925 55.300 0.064 0.000 0.988 17 M CB 1.729 34.396 32.600 0.112 0.000 1.673 17 M HN 0.259 nan 8.290 nan 0.000 0.441 18 K N 1.346 121.831 120.400 0.143 0.000 2.482 18 K HA 0.633 4.953 4.320 -0.001 0.000 0.257 18 K C -1.316 175.524 176.600 0.399 0.000 0.969 18 K CA -0.983 55.412 56.287 0.181 0.000 0.842 18 K CB 2.897 35.456 32.500 0.099 0.000 1.359 18 K HN 0.354 nan 8.250 nan 0.000 0.441 19 V N 1.374 121.473 119.914 0.308 0.000 2.555 19 V HA 0.377 4.497 4.120 -0.001 0.000 0.286 19 V C 0.453 176.727 176.094 0.299 0.000 1.044 19 V CA 0.020 62.494 62.300 0.291 0.000 1.026 19 V CB 1.024 32.935 31.823 0.146 0.000 0.981 19 V HN 0.912 nan 8.190 nan 0.000 0.480 20 G N 4.061 113.015 108.800 0.257 0.000 2.591 20 G HA2 0.604 4.563 3.960 -0.001 0.000 0.306 20 G HA3 0.604 4.563 3.960 -0.001 0.000 0.306 20 G C -1.581 173.248 174.900 -0.119 0.000 1.334 20 G CA -0.710 44.167 45.100 -0.372 0.000 0.981 20 G HN 0.622 nan 8.290 nan 0.000 0.491 21 L N 2.615 123.677 121.223 -0.268 0.000 2.264 21 L HA 0.585 4.924 4.340 -0.001 0.000 0.289 21 L C -0.087 176.721 176.870 -0.102 0.000 1.044 21 L CA -0.625 54.148 54.840 -0.113 0.000 0.807 21 L CB 1.645 43.639 42.059 -0.109 0.000 1.192 21 L HN 0.242 nan 8.230 nan 0.000 0.425 22 V N 7.302 127.254 119.914 0.062 0.000 2.381 22 V HA 0.134 4.254 4.120 -0.001 0.000 0.257 22 V C 1.320 177.427 176.094 0.022 0.000 1.057 22 V CA -0.276 62.073 62.300 0.081 0.000 1.013 22 V CB 0.005 31.979 31.823 0.251 0.000 1.069 22 V HN 0.795 nan 8.190 nan 0.000 0.484 23 K N 3.311 123.693 120.400 -0.030 0.000 2.062 23 K HA 0.037 4.356 4.320 -0.001 0.000 0.205 23 K C 0.776 177.374 176.600 -0.003 0.000 1.051 23 K CA 1.033 57.305 56.287 -0.024 0.000 0.941 23 K CB 0.220 32.695 32.500 -0.043 0.000 0.719 23 K HN 0.600 nan 8.250 nan 0.000 0.440 24 K N -1.023 119.377 120.400 0.000 0.000 2.532 24 K HA 0.516 4.836 4.320 -0.001 0.000 0.265 24 K C -2.063 174.547 176.600 0.016 0.000 0.948 24 K CA -0.585 55.707 56.287 0.009 0.000 0.842 24 K CB 2.279 34.780 32.500 0.001 0.000 1.392 24 K HN -0.024 nan 8.250 nan 0.000 0.436 25 A N 2.960 125.791 122.820 0.018 0.000 2.429 25 A HA 0.530 4.849 4.320 -0.001 0.000 0.289 25 A C -1.802 175.787 177.584 0.008 0.000 1.043 25 A CA -0.695 51.351 52.037 0.016 0.000 0.722 25 A CB 1.081 20.095 19.000 0.025 0.000 1.243 25 A HN 0.805 nan 8.150 nan 0.000 0.415 26 E N 2.061 122.262 120.200 0.003 0.000 2.343 26 E HA 0.469 4.818 4.350 -0.001 0.000 0.278 26 E C -1.119 175.479 176.600 -0.003 0.000 0.910 26 E CA -1.108 55.292 56.400 0.001 0.000 0.757 26 E CB 1.508 31.210 29.700 0.003 0.000 1.218 26 E HN 0.458 nan 8.360 nan 0.000 0.435 27 K N 1.912 122.309 120.400 -0.005 0.000 2.469 27 K HA 0.140 4.459 4.320 -0.001 0.000 0.274 27 K C 0.048 176.648 176.600 -0.000 0.000 0.983 27 K CA 0.121 56.404 56.287 -0.007 0.000 0.974 27 K CB 0.491 32.987 32.500 -0.006 0.000 0.913 27 K HN 0.446 nan 8.250 nan 0.000 0.493 28 I N 2.764 123.335 120.570 0.002 0.000 2.395 28 I HA 0.043 4.212 4.170 -0.001 0.000 0.289 28 I C 0.840 176.965 176.117 0.013 0.000 1.023 28 I CA -0.363 60.944 61.300 0.012 0.000 1.350 28 I CB 0.864 38.877 38.000 0.022 0.000 1.409 28 I HN 0.437 nan 8.210 nan 0.000 0.507 29 K N 6.086 126.494 120.400 0.015 0.000 2.524 29 K HA 0.010 4.329 4.320 -0.001 0.000 0.279 29 K C 0.292 176.901 176.600 0.015 0.000 0.993 29 K CA 0.429 56.724 56.287 0.013 0.000 1.030 29 K CB 0.257 32.765 32.500 0.013 0.000 0.891 29 K HN 0.517 nan 8.250 nan 0.000 0.488 30 R N 0.165 120.673 120.500 0.012 0.000 3.656 30 R HA -0.169 4.170 4.340 -0.001 0.000 0.297 30 R C -0.560 175.749 176.300 0.015 0.000 1.166 30 R CA 1.190 57.298 56.100 0.013 0.000 0.799 30 R CB -2.241 28.068 30.300 0.014 0.000 1.285 30 R HN 0.876 nan 8.270 nan 0.000 0.477 31 T N -4.298 110.264 114.554 0.013 0.000 2.903 31 T HA 0.532 4.881 4.350 -0.001 0.000 0.299 31 T C 0.522 175.225 174.700 0.005 0.000 1.093 31 T CA -1.150 60.958 62.100 0.014 0.000 1.002 31 T CB 2.549 71.428 68.868 0.019 0.000 1.127 31 T HN 0.071 nan 8.240 nan 0.000 0.488 32 K N 0.077 120.478 120.400 0.002 0.000 2.370 32 K HA 0.260 4.580 4.320 -0.001 0.000 0.194 32 K C 1.523 178.115 176.600 -0.013 0.000 1.070 32 K CA 0.035 56.319 56.287 -0.005 0.000 0.998 32 K CB 0.414 32.911 32.500 -0.004 0.000 0.911 32 K HN 0.512 nan 8.250 nan 0.000 0.533 33 K N 0.335 120.727 120.400 -0.013 0.000 2.391 33 K HA 0.242 4.562 4.320 -0.001 0.000 0.197 33 K C 0.255 176.832 176.600 -0.038 0.000 1.087 33 K CA -0.069 56.202 56.287 -0.027 0.000 1.012 33 K CB 0.724 33.209 32.500 -0.025 0.000 0.925 33 K HN -0.040 nan 8.250 nan 0.000 0.547 34 L N 2.465 123.671 121.223 -0.028 0.000 2.349 34 L HA 0.360 4.699 4.340 -0.001 0.000 0.275 34 L C -0.095 176.750 176.870 -0.041 0.000 1.115 34 L CA -0.181 54.633 54.840 -0.044 0.000 0.820 34 L CB 0.614 42.662 42.059 -0.019 0.000 1.135 34 L HN 0.003 nan 8.230 nan 0.000 0.445 35 I N 3.218 123.753 120.570 -0.059 0.000 2.533 35 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 35 I C -0.331 175.763 176.117 -0.039 0.000 1.056 35 I CA -0.698 60.577 61.300 -0.042 0.000 1.057 35 I CB 2.419 40.391 38.000 -0.048 0.000 1.240 35 I HN 0.536 nan 8.210 nan 0.000 0.423 36 K N 6.933 127.323 120.400 -0.016 0.000 2.183 36 K HA 0.686 5.005 4.320 -0.001 0.000 0.274 36 K C -1.453 175.148 176.600 0.003 0.000 1.009 36 K CA -0.424 55.860 56.287 -0.004 0.000 0.888 36 K CB 1.016 33.520 32.500 0.008 0.000 1.078 36 K HN 0.525 nan 8.250 nan 0.000 0.459 37 L N 5.416 126.646 121.223 0.011 0.000 2.346 37 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 37 L C -0.418 176.446 176.870 -0.009 0.000 1.007 37 L CA -0.979 53.871 54.840 0.017 0.000 0.818 37 L CB 1.891 43.987 42.059 0.061 0.000 1.284 37 L HN 0.549 nan 8.230 nan 0.000 0.424 38 I N 3.080 123.634 120.570 -0.025 0.000 2.354 38 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 38 I C -0.731 175.320 176.117 -0.110 0.000 1.007 38 I CA -0.633 60.638 61.300 -0.048 0.000 1.167 38 I CB 1.725 39.707 38.000 -0.029 0.000 1.320 38 I HN 0.207 nan 8.210 nan 0.000 0.458 39 V N 4.946 124.740 119.914 -0.201 0.000 2.459 39 V HA 0.280 4.400 4.120 -0.001 0.000 0.295 39 V C -0.122 175.697 176.094 -0.457 0.000 1.029 39 V CA -0.660 61.376 62.300 -0.441 0.000 0.874 39 V CB 2.026 33.319 31.823 -0.884 0.000 0.985 39 V HN 0.627 nan 8.190 nan 0.000 0.438 40 D N 3.556 123.693 120.400 -0.437 0.000 2.359 40 D HA 0.283 4.922 4.640 -0.001 0.000 0.230 40 D C -0.232 175.814 176.300 -0.424 0.000 1.118 40 D CA -0.242 53.584 54.000 -0.290 0.000 0.844 40 D CB 1.091 41.795 40.800 -0.160 0.000 1.059 40 D HN 0.432 nan 8.370 nan 0.000 0.493 41 F N 2.211 122.108 119.950 -0.087 0.000 2.668 41 F HA 0.263 4.794 4.527 0.006 0.000 0.297 41 F C 1.917 177.688 175.800 -0.047 0.000 1.124 41 F CA 0.196 58.156 58.000 -0.068 0.000 1.353 41 F CB 0.717 39.669 39.000 -0.081 0.000 0.992 41 F HN 0.682 nan 8.300 nan 0.000 0.524 42 G N 1.704 110.542 108.800 0.064 0.000 5.219 42 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.267 42 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.267 42 G C 1.404 176.325 174.900 0.035 0.000 1.495 42 G CA 0.369 45.492 45.100 0.038 0.000 0.988 42 G HN 0.379 nan 8.290 nan 0.000 0.707 43 N N 2.955 121.681 118.700 0.045 0.000 2.446 43 N HA 0.109 4.848 4.740 -0.001 0.000 0.179 43 N C 0.674 176.200 175.510 0.028 0.000 1.054 43 N CA 1.754 54.817 53.050 0.022 0.000 0.905 43 N CB 0.117 38.608 38.487 0.006 0.000 0.973 43 N HN 0.952 nan 8.380 nan 0.000 0.448 44 E N -1.281 118.957 120.200 0.063 0.000 2.445 44 E HA 0.430 4.779 4.350 -0.001 0.000 0.279 44 E C -1.586 175.082 176.600 0.115 0.000 1.018 44 E CA -0.961 55.478 56.400 0.064 0.000 0.816 44 E CB 1.660 31.384 29.700 0.039 0.000 1.356 44 E HN 0.003 nan 8.360 nan 0.000 0.462 45 E N 0.449 120.699 120.200 0.082 0.000 2.256 45 E HA 0.491 4.841 4.350 -0.001 0.000 0.267 45 E C -1.134 175.522 176.600 0.094 0.000 0.892 45 E CA -0.858 55.582 56.400 0.068 0.000 0.775 45 E CB 1.599 31.306 29.700 0.012 0.000 1.207 45 E HN 0.426 nan 8.360 nan 0.000 0.420 46 R N 1.213 121.776 120.500 0.105 0.000 2.740 46 R HA 0.413 4.753 4.340 -0.001 0.000 0.273 46 R C -1.193 175.131 176.300 0.039 0.000 0.998 46 R CA -0.905 55.252 56.100 0.096 0.000 0.900 46 R CB 2.123 32.529 30.300 0.177 0.000 1.223 46 R HN 0.357 nan 8.270 nan 0.000 0.466 47 T N 2.658 117.235 114.554 0.038 0.000 2.749 47 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 47 T C -0.054 174.674 174.700 0.047 0.000 0.970 47 T CA -0.288 61.830 62.100 0.029 0.000 0.980 47 T CB 0.384 69.273 68.868 0.035 0.000 0.924 47 T HN 0.279 nan 8.240 nan 0.000 0.456 48 I N 3.249 123.843 120.570 0.039 0.000 2.499 48 I HA 0.406 4.576 4.170 -0.001 0.000 0.288 48 I C -0.511 175.622 176.117 0.027 0.000 1.048 48 I CA -1.114 60.226 61.300 0.066 0.000 1.062 48 I CB 2.171 40.252 38.000 0.134 0.000 1.238 48 I HN 0.267 nan 8.210 nan 0.000 0.426 49 V N 4.438 124.325 119.914 -0.046 0.000 2.481 49 V HA 0.514 4.633 4.120 -0.001 0.000 0.286 49 V C 0.105 176.054 176.094 -0.240 0.000 1.042 49 V CA -0.285 61.916 62.300 -0.165 0.000 0.928 49 V CB 1.693 33.340 31.823 -0.295 0.000 0.986 49 V HN 0.786 nan 8.190 nan 0.000 0.462 50 T N 2.547 116.987 114.554 -0.189 0.000 2.893 50 T HA 0.632 4.982 4.350 -0.001 0.000 0.293 50 T C 0.199 174.797 174.700 -0.169 0.000 1.027 50 T CA -0.015 61.977 62.100 -0.181 0.000 0.988 50 T CB 1.541 70.331 68.868 -0.130 0.000 1.043 50 T HN 0.921 nan 8.240 nan 0.000 0.461 51 G N 3.451 112.157 108.800 -0.157 0.000 4.699 51 G HA2 0.425 4.385 3.960 -0.001 0.000 0.308 51 G HA3 0.425 4.385 3.960 -0.001 0.000 0.308 51 G C 0.852 175.702 174.900 -0.084 0.000 1.399 51 G CA -0.528 44.507 45.100 -0.109 0.000 1.221 51 G HN 0.873 nan 8.290 nan 0.000 0.596 52 I N -2.707 117.809 120.570 -0.090 0.000 4.082 52 I HA 0.369 4.538 4.170 -0.001 0.000 0.337 52 I C 1.805 177.877 176.117 -0.074 0.000 1.352 52 I CA -0.091 61.158 61.300 -0.086 0.000 1.097 52 I CB 0.841 38.776 38.000 -0.107 0.000 1.048 52 I HN 0.098 nan 8.210 nan 0.000 0.393 53 A N 2.680 125.462 122.820 -0.063 0.000 2.139 53 A HA -0.255 4.065 4.320 -0.001 0.000 0.221 53 A C 1.920 179.478 177.584 -0.043 0.000 1.159 53 A CA 2.206 54.214 52.037 -0.049 0.000 0.662 53 A CB -0.710 18.267 19.000 -0.038 0.000 0.796 53 A HN 0.750 nan 8.150 nan 0.000 0.463 54 D N -1.313 119.060 120.400 -0.044 0.000 2.323 54 D HA -0.109 4.531 4.640 -0.001 0.000 0.209 54 D C 1.587 177.857 176.300 -0.050 0.000 0.973 54 D CA 1.057 55.033 54.000 -0.040 0.000 0.874 54 D CB -0.290 40.489 40.800 -0.036 0.000 0.930 54 D HN 0.654 nan 8.370 nan 0.000 0.521 55 Q N -0.696 119.066 119.800 -0.064 0.000 2.422 55 Q HA 0.233 4.572 4.340 -0.001 0.000 0.255 55 Q C 0.046 175.999 176.000 -0.078 0.000 0.864 55 Q CA 0.058 55.813 55.803 -0.080 0.000 0.968 55 Q CB 1.833 30.506 28.738 -0.108 0.000 1.130 55 Q HN 0.160 nan 8.270 nan 0.000 0.556 56 I N 3.594 124.120 120.570 -0.074 0.000 2.411 56 I HA 0.326 4.496 4.170 -0.001 0.000 0.284 56 I C -2.451 173.636 176.117 -0.050 0.000 1.012 56 I CA -2.517 58.744 61.300 -0.065 0.000 1.119 56 I CB 1.261 39.210 38.000 -0.085 0.000 1.261 56 I HN -0.089 nan 8.210 nan 0.000 0.448 57 P HA 0.228 nan 4.420 nan 0.000 0.272 57 P C -2.275 175.015 177.300 -0.018 0.000 1.223 57 P CA -1.202 61.885 63.100 -0.022 0.000 0.784 57 P CB 0.586 32.278 31.700 -0.012 0.000 0.923 58 P HA -0.205 nan 4.420 nan 0.000 0.216 58 P C 1.498 178.805 177.300 0.013 0.000 1.153 58 P CA 1.692 64.788 63.100 -0.006 0.000 0.858 58 P CB -0.210 31.488 31.700 -0.004 0.000 0.789 59 E N 0.470 120.679 120.200 0.015 0.000 2.409 59 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 59 E C 1.240 177.866 176.600 0.043 0.000 1.024 59 E CA 1.158 57.574 56.400 0.026 0.000 0.861 59 E CB -0.812 28.899 29.700 0.019 0.000 0.788 59 E HN 0.388 nan 8.360 nan 0.000 0.521 60 E N 0.053 120.278 120.200 0.042 0.000 2.481 60 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 60 E C 1.586 178.267 176.600 0.136 0.000 1.047 60 E CA 0.079 56.520 56.400 0.069 0.000 0.867 60 E CB 0.187 29.914 29.700 0.046 0.000 0.858 60 E HN 0.265 nan 8.360 nan 0.000 0.513 61 L N 0.107 121.402 121.223 0.120 0.000 2.467 61 L HA 0.108 4.447 4.340 -0.001 0.000 0.213 61 L C 0.732 177.760 176.870 0.263 0.000 1.053 61 L CA 0.064 55.036 54.840 0.220 0.000 0.847 61 L CB 0.254 42.328 42.059 0.025 0.000 1.075 61 L HN -0.083 nan 8.230 nan 0.000 0.479 62 E N 0.989 121.271 120.200 0.137 0.000 2.529 62 E HA 0.109 4.458 4.350 -0.001 0.000 0.259 62 E C 0.972 177.624 176.600 0.086 0.000 0.966 62 E CA 0.925 57.384 56.400 0.099 0.000 0.937 62 E CB 0.348 30.081 29.700 0.055 0.000 0.923 62 E HN 0.390 nan 8.360 nan 0.000 0.468 63 G N 3.031 111.869 108.800 0.063 0.000 2.225 63 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 63 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 63 G C 0.161 175.059 174.900 -0.003 0.000 0.988 63 G CA 0.148 45.263 45.100 0.024 0.000 0.625 63 G HN 0.376 nan 8.290 nan 0.000 0.527 64 K N 0.458 120.869 120.400 0.018 0.000 2.139 64 K HA 0.659 4.978 4.320 -0.001 0.000 0.243 64 K C 0.157 176.586 176.600 -0.284 0.000 0.983 64 K CA -0.596 55.585 56.287 -0.177 0.000 0.890 64 K CB 1.270 33.583 32.500 -0.311 0.000 1.090 64 K HN 0.269 nan 8.250 nan 0.000 0.445 65 K N 0.928 121.032 120.400 -0.493 0.000 2.138 65 K HA 0.552 4.871 4.320 -0.001 0.000 0.263 65 K C -0.687 175.489 176.600 -0.707 0.000 0.965 65 K CA -0.434 55.648 56.287 -0.341 0.000 0.868 65 K CB 0.852 33.245 32.500 -0.178 0.000 1.083 65 K HN 0.319 nan 8.250 nan 0.000 0.443 66 F N 0.722 120.740 119.950 0.113 0.000 2.715 66 F HA 0.455 4.977 4.527 -0.008 0.000 0.318 66 F C -0.118 175.649 175.800 -0.054 0.000 1.141 66 F CA -1.147 56.809 58.000 -0.073 0.000 0.950 66 F CB 0.951 39.737 39.000 -0.356 0.000 1.374 66 F HN 0.176 nan 8.300 nan 0.000 0.477 67 I N 1.678 122.276 120.570 0.046 0.000 2.428 67 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 67 I C -1.231 174.825 176.117 -0.102 0.000 1.019 67 I CA -0.103 61.250 61.300 0.088 0.000 1.351 67 I CB 0.603 38.654 38.000 0.085 0.000 1.412 67 I HN 0.267 nan 8.210 nan 0.000 0.513 68 F N 4.319 124.415 119.950 0.243 0.000 2.569 68 F HA 0.417 4.943 4.527 -0.001 0.000 0.312 68 F C -0.260 175.622 175.800 0.137 0.000 1.109 68 F CA -0.933 57.204 58.000 0.228 0.000 0.919 68 F CB 1.748 40.998 39.000 0.416 0.000 1.211 68 F HN -0.035 nan 8.300 nan 0.000 0.446 69 V N 3.579 123.654 119.914 0.268 0.000 2.432 69 V HA 0.168 4.287 4.120 -0.001 0.000 0.271 69 V C 0.582 176.746 176.094 0.118 0.000 1.046 69 V CA -0.315 62.083 62.300 0.164 0.000 0.945 69 V CB 1.009 32.926 31.823 0.156 0.000 0.992 69 V HN 0.758 nan 8.190 nan 0.000 0.471 70 V N 1.432 121.345 119.914 -0.002 0.000 3.528 70 V HA 0.249 4.369 4.120 -0.001 0.000 0.294 70 V C 0.919 176.953 176.094 -0.101 0.000 1.404 70 V CA 0.445 62.670 62.300 -0.126 0.000 1.065 70 V CB -0.037 31.543 31.823 -0.405 0.000 0.904 70 V HN 0.881 nan 8.190 nan 0.000 0.435 71 N N 1.024 119.694 118.700 -0.050 0.000 2.458 71 N HA 0.312 5.052 4.740 -0.001 0.000 0.274 71 N C -0.341 175.150 175.510 -0.031 0.000 1.242 71 N CA -0.320 52.689 53.050 -0.067 0.000 0.904 71 N CB 0.183 38.604 38.487 -0.110 0.000 1.206 71 N HN 0.510 nan 8.380 nan 0.000 0.510 72 L N -0.324 120.914 121.223 0.025 0.000 2.387 72 L HA 0.396 4.736 4.340 -0.001 0.000 0.266 72 L C 0.641 177.536 176.870 0.041 0.000 1.059 72 L CA -1.227 53.652 54.840 0.065 0.000 0.801 72 L CB 0.847 42.980 42.059 0.123 0.000 1.223 72 L HN -0.012 nan 8.230 nan 0.000 0.456 73 K N 1.975 122.405 120.400 0.049 0.000 2.412 73 K HA 0.161 4.480 4.320 -0.001 0.000 0.284 73 K C -2.298 174.331 176.600 0.048 0.000 1.046 73 K CA -0.989 55.318 56.287 0.034 0.000 0.999 73 K CB 0.427 32.946 32.500 0.031 0.000 0.941 73 K HN 0.125 nan 8.250 nan 0.000 0.474 74 P HA 0.016 nan 4.420 nan 0.000 0.267 74 P C -1.069 176.258 177.300 0.045 0.000 1.201 74 P CA 0.234 63.364 63.100 0.050 0.000 0.775 74 P CB 0.541 32.258 31.700 0.028 0.000 0.854 75 K N 1.641 122.088 120.400 0.079 0.000 2.543 75 K HA 0.247 4.566 4.320 -0.001 0.000 0.255 75 K C -0.744 175.843 176.600 -0.022 0.000 0.934 75 K CA -0.826 55.448 56.287 -0.022 0.000 0.810 75 K CB 2.321 34.792 32.500 -0.048 0.000 1.315 75 K HN 0.443 nan 8.250 nan 0.000 0.433 76 K N 1.601 121.889 120.400 -0.188 0.000 2.240 76 K HA 0.553 4.872 4.320 -0.001 0.000 0.271 76 K C -0.802 175.632 176.600 -0.277 0.000 1.018 76 K CA -0.442 55.789 56.287 -0.094 0.000 0.874 76 K CB 0.528 32.992 32.500 -0.059 0.000 1.098 76 K HN 0.144 nan 8.250 nan 0.000 0.458 77 F N 1.395 121.354 119.950 0.014 0.000 2.427 77 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 77 F C 0.114 175.920 175.800 0.010 0.000 1.125 77 F CA -0.962 57.046 58.000 0.013 0.000 0.989 77 F CB 1.917 40.926 39.000 0.015 0.000 1.165 77 F HN 0.755 nan 8.300 nan 0.000 0.442 78 S N 2.115 117.892 115.700 0.128 0.000 3.631 78 S HA -0.113 4.357 4.470 -0.001 0.000 0.366 78 S C 1.249 175.888 174.600 0.066 0.000 0.993 78 S CA 0.800 59.050 58.200 0.084 0.000 1.167 78 S CB -1.563 61.693 63.200 0.093 0.000 0.909 78 S HN 1.713 nan 8.310 nan 0.000 0.478 79 G N -1.777 107.051 108.800 0.046 0.000 2.168 79 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.263 79 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.263 79 G C 0.062 174.994 174.900 0.054 0.000 0.977 79 G CA 0.112 45.233 45.100 0.035 0.000 0.659 79 G HN 1.330 nan 8.290 nan 0.000 0.533 80 V N 0.414 120.385 119.914 0.095 0.000 2.398 80 V HA 0.553 4.673 4.120 -0.001 0.000 0.286 80 V C 0.352 176.534 176.094 0.147 0.000 1.026 80 V CA -0.820 61.546 62.300 0.110 0.000 0.868 80 V CB 1.774 33.668 31.823 0.118 0.000 0.982 80 V HN 0.383 nan 8.190 nan 0.000 0.443 81 E N 3.401 123.662 120.200 0.103 0.000 2.166 81 E HA 0.207 4.556 4.350 -0.001 0.000 0.279 81 E C -0.030 176.652 176.600 0.136 0.000 1.095 81 E CA 0.353 56.816 56.400 0.104 0.000 0.888 81 E CB 0.866 30.601 29.700 0.059 0.000 1.041 81 E HN 0.695 nan 8.360 nan 0.000 0.414 82 S N 3.976 119.804 115.700 0.213 0.000 2.438 82 S HA 0.170 4.639 4.470 -0.001 0.000 0.293 82 S C -0.100 174.590 174.600 0.150 0.000 1.141 82 S CA -0.549 57.770 58.200 0.198 0.000 1.080 82 S CB 0.581 63.963 63.200 0.302 0.000 0.978 82 S HN 0.622 nan 8.310 nan 0.000 0.479 83 Q N 3.394 123.254 119.800 0.100 0.000 2.237 83 Q HA 0.436 4.776 4.340 -0.001 0.000 0.252 83 Q C 0.590 176.626 176.000 0.061 0.000 0.877 83 Q CA -0.379 55.464 55.803 0.066 0.000 1.011 83 Q CB 0.765 29.524 28.738 0.036 0.000 1.118 83 Q HN 0.852 nan 8.270 nan 0.000 0.458 84 G N 0.683 109.547 108.800 0.107 0.000 2.323 84 G HA2 0.398 4.358 3.960 -0.001 0.000 0.291 84 G HA3 0.398 4.358 3.960 -0.001 0.000 0.291 84 G C -2.054 172.955 174.900 0.183 0.000 1.278 84 G CA -0.812 44.367 45.100 0.133 0.000 0.860 84 G HN 0.098 nan 8.290 nan 0.000 0.504 85 M N 0.436 120.188 119.600 0.253 0.000 2.294 85 M HA 0.552 5.032 4.480 -0.001 0.000 0.280 85 M C -1.690 174.738 176.300 0.213 0.000 1.085 85 M CA -0.825 54.593 55.300 0.198 0.000 0.969 85 M CB 1.895 34.566 32.600 0.118 0.000 1.770 85 M HN 0.793 nan 8.290 nan 0.000 0.485 86 L N 5.947 127.227 121.223 0.094 0.000 2.410 86 L HA 0.387 4.726 4.340 -0.001 0.000 0.273 86 L C -1.018 175.727 176.870 -0.209 0.000 1.144 86 L CA 0.278 54.963 54.840 -0.258 0.000 0.863 86 L CB 0.318 42.193 42.059 -0.307 0.000 1.140 86 L HN 0.536 nan 8.230 nan 0.000 0.463 87 I N 6.765 127.194 120.570 -0.235 0.000 2.395 87 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 87 I C 0.019 176.072 176.117 -0.107 0.000 1.023 87 I CA -0.323 60.915 61.300 -0.104 0.000 1.350 87 I CB 0.923 38.907 38.000 -0.027 0.000 1.409 87 I HN 0.595 nan 8.210 nan 0.000 0.507 88 L N 3.914 125.102 121.223 -0.058 0.000 2.502 88 L HA 0.979 5.319 4.340 -0.001 0.000 0.253 88 L C -0.394 176.488 176.870 0.020 0.000 1.070 88 L CA -1.056 53.769 54.840 -0.026 0.000 0.871 88 L CB 0.992 43.014 42.059 -0.061 0.000 1.487 88 L HN 0.477 nan 8.230 nan 0.000 0.408 89 A N -0.284 122.576 122.820 0.068 0.000 2.303 89 A HA 0.818 5.138 4.320 -0.001 0.000 0.317 89 A C -0.599 177.076 177.584 0.152 0.000 1.149 89 A CA -0.235 51.856 52.037 0.090 0.000 0.822 89 A CB 0.894 19.937 19.000 0.071 0.000 1.131 89 A HN 0.835 nan 8.150 nan 0.000 0.493 90 E N 0.953 121.227 120.200 0.124 0.000 2.307 90 E HA 0.403 4.752 4.350 -0.001 0.000 0.280 90 E C -0.620 176.046 176.600 0.110 0.000 0.900 90 E CA -0.489 55.985 56.400 0.123 0.000 0.790 90 E CB 1.384 31.112 29.700 0.047 0.000 1.261 90 E HN 0.797 nan 8.360 nan 0.000 0.405 91 T N 1.467 116.113 114.554 0.155 0.000 2.849 91 T HA 0.162 4.511 4.350 -0.001 0.000 0.284 91 T C 0.950 175.685 174.700 0.058 0.000 1.004 91 T CA -0.536 61.629 62.100 0.108 0.000 1.021 91 T CB 1.062 70.021 68.868 0.153 0.000 1.013 91 T HN 0.423 nan 8.240 nan 0.000 0.527 92 E N 0.917 121.141 120.200 0.040 0.000 2.219 92 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 92 E C 1.625 178.237 176.600 0.019 0.000 0.998 92 E CA 1.412 57.826 56.400 0.023 0.000 0.818 92 E CB -0.355 29.355 29.700 0.017 0.000 0.741 92 E HN 0.863 nan 8.360 nan 0.000 0.477 93 D N -0.521 119.894 120.400 0.025 0.000 2.336 93 D HA 0.001 4.640 4.640 -0.001 0.000 0.229 93 D C 1.216 177.518 176.300 0.002 0.000 1.061 93 D CA 0.780 54.788 54.000 0.014 0.000 0.875 93 D CB -0.011 40.800 40.800 0.018 0.000 0.904 93 D HN 0.261 nan 8.370 nan 0.000 0.525 94 G N 1.237 110.039 108.800 0.004 0.000 2.176 94 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 94 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 94 G C 0.255 175.130 174.900 -0.040 0.000 0.979 94 G CA 0.299 45.391 45.100 -0.013 0.000 0.641 94 G HN 0.592 nan 8.290 nan 0.000 0.530 95 K N 0.834 121.205 120.400 -0.048 0.000 2.379 95 K HA 0.512 4.832 4.320 -0.001 0.000 0.284 95 K C 0.205 176.687 176.600 -0.196 0.000 1.044 95 K CA -0.386 55.806 56.287 -0.158 0.000 0.974 95 K CB 0.731 33.114 32.500 -0.196 0.000 0.962 95 K HN 0.025 nan 8.250 nan 0.000 0.474 96 V N 5.467 125.220 119.914 -0.269 0.000 2.532 96 V HA 0.350 4.470 4.120 -0.001 0.000 0.295 96 V C -1.133 174.765 176.094 -0.326 0.000 1.041 96 V CA -0.497 61.695 62.300 -0.180 0.000 0.926 96 V CB 0.993 32.746 31.823 -0.116 0.000 0.992 96 V HN 0.661 nan 8.190 nan 0.000 0.457 97 Y N 3.552 123.836 120.300 -0.028 0.000 2.406 97 Y HA 0.541 5.090 4.550 -0.002 0.000 0.340 97 Y C 0.040 175.930 175.900 -0.017 0.000 0.975 97 Y CA -0.798 57.292 58.100 -0.015 0.000 1.056 97 Y CB 1.485 39.944 38.460 -0.002 0.000 1.210 97 Y HN 0.389 nan 8.280 nan 0.000 0.448 98 L N 4.193 125.505 121.223 0.147 0.000 2.452 98 L HA 0.319 4.659 4.340 -0.001 0.000 0.267 98 L C -0.263 176.718 176.870 0.185 0.000 1.188 98 L CA -0.078 54.830 54.840 0.113 0.000 0.821 98 L CB 0.576 42.731 42.059 0.160 0.000 1.102 98 L HN 0.601 nan 8.230 nan 0.000 0.470 99 I N 3.886 124.586 120.570 0.216 0.000 2.595 99 I HA 0.233 4.402 4.170 -0.001 0.000 0.275 99 I C -2.096 174.173 176.117 0.254 0.000 1.092 99 I CA -1.648 59.759 61.300 0.179 0.000 1.145 99 I CB 1.228 39.294 38.000 0.110 0.000 1.276 99 I HN 0.354 nan 8.210 nan 0.000 0.497 100 P HA 0.171 nan 4.420 nan 0.000 0.274 100 P C -0.300 176.927 177.300 -0.120 0.000 1.231 100 P CA -0.147 62.860 63.100 -0.156 0.000 0.790 100 P CB 1.787 33.365 31.700 -0.203 0.000 0.951 101 V N 4.063 123.856 119.914 -0.202 0.000 2.567 101 V HA 0.226 4.346 4.120 -0.001 0.000 0.289 101 V C -1.861 174.173 176.094 -0.099 0.000 1.049 101 V CA -1.708 60.539 62.300 -0.089 0.000 0.969 101 V CB 0.466 32.257 31.823 -0.055 0.000 0.995 101 V HN 0.582 nan 8.190 nan 0.000 0.471 102 P HA 0.042 nan 4.420 nan 0.000 0.266 102 P C 0.604 177.872 177.300 -0.053 0.000 1.193 102 P CA 0.035 63.108 63.100 -0.044 0.000 0.770 102 P CB 0.657 32.347 31.700 -0.018 0.000 0.836 103 E N 1.280 121.447 120.200 -0.054 0.000 2.209 103 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 103 E C 1.330 177.910 176.600 -0.034 0.000 0.993 103 E CA 1.459 57.828 56.400 -0.052 0.000 0.819 103 E CB -0.209 29.464 29.700 -0.045 0.000 0.745 103 E HN 0.419 nan 8.360 nan 0.000 0.477 104 E N -0.584 119.603 120.200 -0.022 0.000 2.153 104 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 104 E C 0.080 176.677 176.600 -0.006 0.000 0.988 104 E CA 0.394 56.787 56.400 -0.011 0.000 0.811 104 E CB -0.039 29.658 29.700 -0.005 0.000 0.746 104 E HN 0.024 nan 8.360 nan 0.000 0.466 105 V N 3.544 123.455 119.914 -0.005 0.000 2.450 105 V HA 0.034 4.153 4.120 -0.001 0.000 0.281 105 V C -2.125 173.972 176.094 0.005 0.000 1.019 105 V CA -1.170 61.135 62.300 0.007 0.000 1.062 105 V CB 0.181 32.015 31.823 0.018 0.000 0.979 105 V HN 0.053 nan 8.190 nan 0.000 0.477 106 P HA 0.100 nan 4.420 nan 0.000 0.268 106 P C -0.195 177.116 177.300 0.018 0.000 1.205 106 P CA -0.085 63.019 63.100 0.007 0.000 0.771 106 P CB 0.429 32.133 31.700 0.008 0.000 0.858 107 V N 0.606 120.526 119.914 0.010 0.000 2.901 107 V HA 0.367 4.487 4.120 -0.001 0.000 0.307 107 V C 1.450 177.582 176.094 0.063 0.000 1.084 107 V CA 0.625 62.938 62.300 0.023 0.000 1.184 107 V CB -0.499 31.309 31.823 -0.024 0.000 0.941 107 V HN 0.971 nan 8.190 nan 0.000 0.493 108 G N 1.956 110.838 108.800 0.137 0.000 2.241 108 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.244 108 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.244 108 G C 0.629 175.561 174.900 0.054 0.000 0.998 108 G CA 0.057 45.232 45.100 0.125 0.000 0.621 108 G HN 2.249 nan 8.290 nan 0.000 0.519 109 A N 0.515 123.363 122.820 0.048 0.000 2.531 109 A HA 0.535 4.854 4.320 -0.001 0.000 0.236 109 A C 0.816 178.388 177.584 -0.020 0.000 1.062 109 A CA 1.051 53.094 52.037 0.010 0.000 0.760 109 A CB 0.131 19.152 19.000 0.034 0.000 0.995 109 A HN 0.807 nan 8.150 nan 0.000 0.501 110 R N 1.539 121.963 120.500 -0.127 0.000 2.441 110 R HA 0.469 4.808 4.340 -0.001 0.000 0.284 110 R C -1.252 174.973 176.300 -0.125 0.000 1.070 110 R CA -0.299 55.646 56.100 -0.258 0.000 1.047 110 R CB 0.664 30.563 30.300 -0.668 0.000 1.016 110 R HN 0.465 nan 8.270 nan 0.000 0.477 111 V N 6.506 126.406 119.914 -0.024 0.000 2.357 111 V HA 0.525 4.645 4.120 -0.001 0.000 0.284 111 V C -0.606 175.703 176.094 0.358 0.000 1.018 111 V CA -0.256 62.159 62.300 0.192 0.000 0.841 111 V CB 0.852 32.784 31.823 0.182 0.000 0.991 111 V HN 0.839 nan 8.190 nan 0.000 0.437 112 W N 0.000 121.394 121.300 0.156 0.000 2.388 112 W HA 0.000 4.660 4.660 0.000 0.000 0.303 112 W CA 0.000 57.548 57.345 0.339 0.000 1.226 112 W CB 0.000 29.502 29.460 0.069 0.000 1.126 112 W HN 0.000 nan 8.180 nan 0.000 0.535