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 3d4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELRLLMFEQ PGCLYCARWD AEIAPQYPLT DEGRAAPVQR LQMRDPLPPG DATA SEQUENCE LELARPVTFT PTFVLMAGDV ESGRLEGYPG EDFFWPMLAR LIGQAEP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 E N 2.296 122.514 120.200 0.031 0.000 2.152 2 E HA 0.379 4.730 4.350 0.002 0.000 0.285 2 E C -0.587 176.039 176.600 0.044 0.000 1.043 2 E CA -0.250 56.171 56.400 0.035 0.000 0.839 2 E CB 0.841 30.561 29.700 0.033 0.000 1.069 2 E HN 0.576 nan 8.360 nan 0.000 0.399 3 L N 4.734 125.988 121.223 0.051 0.000 2.371 3 L HA 0.429 4.770 4.340 0.002 0.000 0.272 3 L C 0.672 177.591 176.870 0.081 0.000 1.124 3 L CA -0.244 54.635 54.840 0.066 0.000 0.816 3 L CB 0.439 42.540 42.059 0.070 0.000 1.129 3 L HN 0.412 nan 8.230 nan 0.000 0.448 4 R N 2.805 123.359 120.500 0.090 0.000 2.774 4 R HA 0.632 4.973 4.340 0.002 0.000 0.272 4 R C -1.915 174.458 176.300 0.122 0.000 1.000 4 R CA -1.017 55.149 56.100 0.110 0.000 0.906 4 R CB 1.835 32.185 30.300 0.084 0.000 1.227 4 R HN 0.406 nan 8.270 nan 0.000 0.468 5 L N 2.718 124.032 121.223 0.151 0.000 2.277 5 L HA 0.399 4.741 4.340 0.002 0.000 0.284 5 L C -0.904 176.003 176.870 0.061 0.000 1.028 5 L CA -0.625 54.303 54.840 0.146 0.000 0.835 5 L CB 1.196 43.383 42.059 0.214 0.000 1.215 5 L HN 0.561 nan 8.230 nan 0.000 0.425 6 L N 5.544 126.777 121.223 0.017 0.000 2.360 6 L HA 0.354 4.695 4.340 0.002 0.000 0.276 6 L C 0.193 176.926 176.870 -0.229 0.000 1.121 6 L CA 0.130 54.869 54.840 -0.168 0.000 0.845 6 L CB 0.871 42.814 42.059 -0.193 0.000 1.143 6 L HN 0.673 nan 8.230 nan 0.000 0.452 7 M N 4.483 123.840 119.600 -0.405 0.000 2.066 7 M HA 0.423 4.904 4.480 0.002 0.000 0.340 7 M C -1.412 174.533 176.300 -0.593 0.000 1.053 7 M CA -0.427 54.541 55.300 -0.553 0.000 0.983 7 M CB 0.728 32.973 32.600 -0.592 0.000 1.520 7 M HN 0.275 nan 8.290 nan 0.000 0.428 8 F N 3.881 123.595 119.950 -0.393 0.000 2.420 8 F HA 0.408 4.936 4.527 0.002 0.000 0.352 8 F C 0.374 175.998 175.800 -0.294 0.000 1.108 8 F CA 0.046 57.885 58.000 -0.269 0.000 1.162 8 F CB 0.865 39.746 39.000 -0.197 0.000 1.118 8 F HN 0.567 nan 8.300 nan 0.000 0.510 9 E N 1.972 122.131 120.200 -0.068 0.000 2.423 9 E HA 0.557 4.909 4.350 0.002 0.000 0.269 9 E C -1.288 175.279 176.600 -0.055 0.000 0.948 9 E CA -1.197 55.143 56.400 -0.099 0.000 0.802 9 E CB 2.782 32.414 29.700 -0.114 0.000 1.339 9 E HN 0.613 nan 8.360 nan 0.000 0.445 10 Q N -0.813 118.948 119.800 -0.066 0.000 2.534 10 Q HA 0.508 4.849 4.340 0.002 0.000 0.290 10 Q C -2.984 172.988 176.000 -0.048 0.000 0.991 10 Q CA -2.193 53.579 55.803 -0.052 0.000 0.783 10 Q CB 1.412 30.113 28.738 -0.062 0.000 1.470 10 Q HN 0.099 nan 8.270 nan 0.000 0.406 11 P HA 0.101 nan 4.420 nan 0.000 0.265 11 P C 0.460 177.741 177.300 -0.033 0.000 1.187 11 P CA 1.837 64.918 63.100 -0.031 0.000 0.766 11 P CB 0.341 32.026 31.700 -0.025 0.000 0.820 12 G N 1.951 110.735 108.800 -0.027 0.000 2.155 12 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 12 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 12 G C 0.370 175.254 174.900 -0.025 0.000 0.983 12 G CA -0.057 45.029 45.100 -0.024 0.000 0.676 12 G HN 0.778 nan 8.290 nan 0.000 0.528 13 C N 1.678 120.961 119.300 -0.029 0.000 2.311 13 C HA 0.567 5.028 4.460 0.002 0.000 0.357 13 C C 2.316 177.314 174.990 0.013 0.000 1.086 13 C CA -0.029 58.977 59.018 -0.019 0.000 1.486 13 C CB -1.436 26.276 27.740 -0.047 0.000 1.974 13 C HN 0.606 nan 8.230 nan 0.000 0.508 14 L N 4.816 126.047 121.223 0.014 0.000 2.043 14 L HA -0.120 4.221 4.340 0.002 0.000 0.212 14 L C 1.687 178.527 176.870 -0.050 0.000 1.075 14 L CA 2.076 56.890 54.840 -0.043 0.000 0.752 14 L CB -0.396 41.601 42.059 -0.103 0.000 0.891 14 L HN 0.765 nan 8.230 nan 0.000 0.432 15 Y N -1.014 119.329 120.300 0.071 0.000 2.293 15 Y HA -0.228 4.323 4.550 0.002 0.000 0.291 15 Y C 2.681 178.694 175.900 0.188 0.000 1.137 15 Y CA 1.306 59.509 58.100 0.172 0.000 1.202 15 Y CB -0.675 37.902 38.460 0.196 0.000 0.990 15 Y HN 0.355 nan 8.280 nan 0.000 0.537 16 C N -0.568 118.848 119.300 0.193 0.000 2.432 16 C HA -0.210 4.252 4.460 0.002 0.000 0.277 16 C C 3.004 178.066 174.990 0.121 0.000 1.249 16 C CA 1.097 60.173 59.018 0.097 0.000 1.725 16 C CB -1.497 26.239 27.740 -0.006 0.000 2.028 16 C HN 0.624 nan 8.230 nan 0.000 0.477 17 A N 0.470 123.334 122.820 0.073 0.000 1.933 17 A HA -0.175 4.147 4.320 0.002 0.000 0.218 17 A C 2.247 179.866 177.584 0.058 0.000 1.175 17 A CA 1.392 53.457 52.037 0.047 0.000 0.628 17 A CB -0.539 18.466 19.000 0.010 0.000 0.814 17 A HN 0.664 nan 8.150 nan 0.000 0.444 18 R N -2.214 118.339 120.500 0.087 0.000 2.083 18 R HA -0.216 4.125 4.340 0.002 0.000 0.237 18 R C 2.033 178.414 176.300 0.135 0.000 1.137 18 R CA 1.705 57.889 56.100 0.140 0.000 0.951 18 R CB -0.413 30.011 30.300 0.207 0.000 0.851 18 R HN 0.777 nan 8.270 nan 0.000 0.434 19 W N 2.300 123.498 121.300 -0.169 0.000 2.335 19 W HA -0.217 4.443 4.660 0.002 0.000 0.311 19 W C 1.487 177.817 176.519 -0.315 0.000 1.213 19 W CA 1.659 58.677 57.345 -0.546 0.000 1.274 19 W CB -0.107 28.998 29.460 -0.591 0.000 1.148 19 W HN 0.067 nan 8.180 nan 0.000 0.498 20 D N -0.203 120.240 120.400 0.072 0.000 2.144 20 D HA -0.172 4.470 4.640 0.002 0.000 0.199 20 D C 2.164 178.386 176.300 -0.129 0.000 0.984 20 D CA 1.886 55.881 54.000 -0.009 0.000 0.834 20 D CB -0.818 40.022 40.800 0.067 0.000 0.955 20 D HN 0.276 nan 8.370 nan 0.000 0.465 21 A N 0.411 123.173 122.820 -0.097 0.000 1.935 21 A HA -0.068 4.253 4.320 0.002 0.000 0.214 21 A C 2.016 179.526 177.584 -0.122 0.000 1.178 21 A CA 0.935 52.924 52.037 -0.081 0.000 0.640 21 A CB -0.055 18.927 19.000 -0.030 0.000 0.825 21 A HN 0.132 nan 8.150 nan 0.000 0.447 22 E N -0.856 119.233 120.200 -0.184 0.000 2.132 22 E HA 0.093 4.444 4.350 0.002 0.000 0.193 22 E C 1.580 178.009 176.600 -0.285 0.000 0.951 22 E CA 0.447 56.760 56.400 -0.145 0.000 0.843 22 E CB 0.073 29.779 29.700 0.010 0.000 0.807 22 E HN 0.429 nan 8.360 nan 0.000 0.467 23 I N 0.785 120.923 120.570 -0.720 0.000 2.729 23 I HA 0.066 4.237 4.170 0.002 0.000 0.256 23 I C 2.447 178.064 176.117 -0.834 0.000 1.115 23 I CA 0.621 61.364 61.300 -0.928 0.000 1.446 23 I CB -1.099 35.730 38.000 -1.952 0.000 1.176 23 I HN -0.014 nan 8.210 nan 0.000 0.446 24 A N 2.332 124.453 122.820 -1.164 0.000 1.903 24 A HA -0.168 4.153 4.320 0.002 0.000 0.219 24 A C 0.074 177.545 177.584 -0.188 0.000 1.191 24 A CA 2.159 53.788 52.037 -0.680 0.000 0.638 24 A CB -2.146 16.605 19.000 -0.414 0.000 0.823 24 A HN 0.285 nan 8.150 nan 0.000 0.451 25 P HA -0.155 nan 4.420 nan 0.000 0.216 25 P C 1.407 178.718 177.300 0.019 0.000 1.153 25 P CA 1.470 64.547 63.100 -0.038 0.000 0.848 25 P CB -0.146 31.529 31.700 -0.043 0.000 0.787 26 Q N -2.085 117.739 119.800 0.040 0.000 2.119 26 Q HA -0.191 4.150 4.340 0.002 0.000 0.201 26 Q C 2.082 178.197 176.000 0.192 0.000 0.972 26 Q CA 1.025 56.898 55.803 0.116 0.000 0.847 26 Q CB -0.762 28.099 28.738 0.205 0.000 0.903 26 Q HN 0.260 nan 8.270 nan 0.000 0.433 27 Y N 2.682 123.044 120.300 0.104 0.000 2.040 27 Y HA -0.191 4.361 4.550 0.002 0.000 0.275 27 Y C -0.669 175.350 175.900 0.198 0.000 1.171 27 Y CA 1.989 60.225 58.100 0.226 0.000 1.123 27 Y CB -0.882 37.634 38.460 0.093 0.000 0.963 27 Y HN 0.110 nan 8.280 nan 0.000 0.493 28 P HA -0.052 nan 4.420 nan 0.000 0.242 28 P C 0.667 177.962 177.300 -0.008 0.000 1.197 28 P CA 1.323 64.445 63.100 0.038 0.000 0.765 28 P CB -0.135 31.633 31.700 0.114 0.000 0.936 29 L N -0.761 120.459 121.223 -0.004 0.000 2.640 29 L HA 0.165 4.506 4.340 0.002 0.000 0.230 29 L C 1.152 177.987 176.870 -0.058 0.000 1.123 29 L CA 0.173 55.001 54.840 -0.020 0.000 0.900 29 L CB -0.341 41.716 42.059 -0.003 0.000 1.146 29 L HN 0.010 nan 8.230 nan 0.000 0.484 30 T N -5.665 108.834 114.554 -0.091 0.000 2.952 30 T HA 0.261 4.612 4.350 0.002 0.000 0.286 30 T C 0.581 175.200 174.700 -0.134 0.000 1.024 30 T CA -0.739 61.273 62.100 -0.146 0.000 1.029 30 T CB 2.056 70.787 68.868 -0.228 0.000 1.094 30 T HN -0.150 nan 8.240 nan 0.000 0.515 31 D N 0.842 121.167 120.400 -0.125 0.000 2.104 31 D HA -0.090 4.552 4.640 0.002 0.000 0.194 31 D C 1.841 178.098 176.300 -0.072 0.000 0.994 31 D CA 1.474 55.422 54.000 -0.086 0.000 0.830 31 D CB -0.147 40.608 40.800 -0.074 0.000 0.959 31 D HN 0.757 nan 8.370 nan 0.000 0.452 32 E N 0.243 120.410 120.200 -0.055 0.000 2.051 32 E HA -0.075 4.276 4.350 0.002 0.000 0.192 32 E C 2.238 178.767 176.600 -0.118 0.000 0.991 32 E CA 1.300 57.713 56.400 0.022 0.000 0.799 32 E CB -0.588 29.256 29.700 0.241 0.000 0.748 32 E HN 0.318 nan 8.360 nan 0.000 0.449 33 G N 0.496 109.039 108.800 -0.428 0.000 2.440 33 G HA2 -0.319 3.643 3.960 0.002 0.000 0.218 33 G HA3 -0.319 3.643 3.960 0.002 0.000 0.218 33 G C 1.524 176.218 174.900 -0.343 0.000 1.154 33 G CA 0.907 45.365 45.100 -1.070 0.000 0.767 33 G HN 0.122 nan 8.290 nan 0.000 0.552 34 R N 0.231 120.630 120.500 -0.169 0.000 2.119 34 R HA 0.215 4.557 4.340 0.002 0.000 0.222 34 R C 2.932 179.227 176.300 -0.009 0.000 1.088 34 R CA 0.821 56.887 56.100 -0.055 0.000 0.984 34 R CB -0.188 30.084 30.300 -0.047 0.000 0.884 34 R HN 0.339 nan 8.270 nan 0.000 0.447 35 A N 0.821 123.637 122.820 -0.006 0.000 1.968 35 A HA 0.133 4.454 4.320 0.002 0.000 0.217 35 A C 1.147 178.771 177.584 0.067 0.000 1.169 35 A CA 1.345 53.399 52.037 0.028 0.000 0.638 35 A CB 0.150 19.167 19.000 0.027 0.000 0.812 35 A HN 0.270 nan 8.150 nan 0.000 0.446 36 A N -0.066 122.818 122.820 0.106 0.000 2.984 36 A HA 0.607 4.928 4.320 0.002 0.000 0.320 36 A C -3.063 174.696 177.584 0.292 0.000 1.142 36 A CA -1.312 50.834 52.037 0.181 0.000 0.772 36 A CB 0.346 19.472 19.000 0.210 0.000 1.195 36 A HN 0.105 nan 8.150 nan 0.000 0.459 37 P HA 0.100 nan 4.420 nan 0.000 0.265 37 P C 0.317 177.801 177.300 0.308 0.000 1.193 37 P CA 0.206 63.477 63.100 0.286 0.000 0.765 37 P CB 1.024 32.821 31.700 0.162 0.000 0.823 38 V N 4.472 124.614 119.914 0.380 0.000 2.649 38 V HA 0.188 4.310 4.120 0.002 0.000 0.292 38 V C -0.475 175.676 176.094 0.095 0.000 1.055 38 V CA 0.192 62.606 62.300 0.191 0.000 1.023 38 V CB 0.643 32.532 31.823 0.111 0.000 0.992 38 V HN 0.418 nan 8.190 nan 0.000 0.480 39 Q N 6.605 126.406 119.800 0.001 0.000 2.274 39 Q HA 0.494 4.835 4.340 0.002 0.000 0.268 39 Q C -1.055 174.845 176.000 -0.167 0.000 1.015 39 Q CA -0.510 55.260 55.803 -0.056 0.000 0.775 39 Q CB 2.135 30.840 28.738 -0.055 0.000 1.256 39 Q HN 0.718 nan 8.270 nan 0.000 0.442 40 R N 1.861 122.268 120.500 -0.155 0.000 2.349 40 R HA 0.714 5.055 4.340 0.002 0.000 0.299 40 R C -0.207 175.931 176.300 -0.270 0.000 1.027 40 R CA -0.268 55.696 56.100 -0.228 0.000 0.958 40 R CB 0.959 31.178 30.300 -0.135 0.000 1.047 40 R HN 0.456 nan 8.270 nan 0.000 0.468 41 L N 1.460 122.442 121.223 -0.402 0.000 2.376 41 L HA 0.352 4.693 4.340 0.002 0.000 0.258 41 L C -0.494 176.265 176.870 -0.184 0.000 1.013 41 L CA -1.273 53.365 54.840 -0.337 0.000 0.822 41 L CB 2.227 43.946 42.059 -0.568 0.000 1.388 41 L HN 0.321 nan 8.230 nan 0.000 0.413 42 Q N 1.669 121.444 119.800 -0.041 0.000 2.256 42 Q HA 0.219 4.560 4.340 0.002 0.000 0.254 42 Q C 0.654 176.748 176.000 0.158 0.000 0.916 42 Q CA -0.170 55.652 55.803 0.032 0.000 0.932 42 Q CB 1.990 30.733 28.738 0.009 0.000 1.207 42 Q HN 0.679 nan 8.270 nan 0.000 0.426 43 M N 3.521 123.215 119.600 0.157 0.000 2.106 43 M HA -0.228 4.253 4.480 0.002 0.000 0.259 43 M C 1.122 177.448 176.300 0.043 0.000 1.068 43 M CA 1.932 57.303 55.300 0.119 0.000 1.100 43 M CB 0.166 32.767 32.600 0.003 0.000 1.351 43 M HN 0.454 nan 8.290 nan 0.000 0.404 44 R N 0.167 120.682 120.500 0.024 0.000 2.297 44 R HA 0.073 4.415 4.340 0.002 0.000 0.197 44 R C -0.310 175.999 176.300 0.015 0.000 0.943 44 R CA -0.091 56.011 56.100 0.004 0.000 1.038 44 R CB -0.039 30.255 30.300 -0.009 0.000 0.957 44 R HN 0.392 nan 8.270 nan 0.000 0.484 45 D N 1.564 121.986 120.400 0.036 0.000 2.344 45 D HA 0.148 4.789 4.640 0.002 0.000 0.244 45 D C -2.094 174.232 176.300 0.043 0.000 1.134 45 D CA -1.583 52.438 54.000 0.034 0.000 0.930 45 D CB 0.464 41.285 40.800 0.036 0.000 1.175 45 D HN -0.130 nan 8.370 nan 0.000 0.437 46 P HA 0.084 nan 4.420 nan 0.000 0.269 46 P C -0.163 177.169 177.300 0.054 0.000 1.215 46 P CA -0.163 62.957 63.100 0.032 0.000 0.780 46 P CB 0.520 32.232 31.700 0.020 0.000 0.898 47 L N 3.749 125.010 121.223 0.063 0.000 2.439 47 L HA 0.218 4.560 4.340 0.002 0.000 0.269 47 L C -1.701 175.201 176.870 0.054 0.000 1.179 47 L CA -1.777 53.115 54.840 0.088 0.000 0.828 47 L CB -0.432 41.682 42.059 0.091 0.000 1.106 47 L HN 0.296 nan 8.230 nan 0.000 0.467 48 P HA 0.055 nan 4.420 nan 0.000 0.265 48 P C -2.418 174.899 177.300 0.029 0.000 1.187 48 P CA -0.675 62.441 63.100 0.027 0.000 0.766 48 P CB -0.231 31.479 31.700 0.018 0.000 0.820 49 P HA 0.030 nan 4.420 nan 0.000 0.265 49 P C 1.095 178.408 177.300 0.021 0.000 1.187 49 P CA 1.367 64.479 63.100 0.019 0.000 0.766 49 P CB 0.140 31.848 31.700 0.014 0.000 0.820 50 G N 1.084 109.897 108.800 0.021 0.000 2.253 50 G HA2 -0.244 3.717 3.960 0.002 0.000 0.251 50 G HA3 -0.244 3.717 3.960 0.002 0.000 0.251 50 G C -0.161 174.755 174.900 0.028 0.000 0.998 50 G CA -0.378 44.735 45.100 0.022 0.000 0.621 50 G HN 0.484 nan 8.290 nan 0.000 0.524 51 L N 1.872 123.116 121.223 0.035 0.000 2.313 51 L HA 0.501 4.842 4.340 0.002 0.000 0.282 51 L C -0.084 176.813 176.870 0.045 0.000 1.092 51 L CA -0.242 54.626 54.840 0.047 0.000 0.831 51 L CB 1.197 43.295 42.059 0.066 0.000 1.159 51 L HN 0.135 nan 8.230 nan 0.000 0.442 52 E N 5.784 126.009 120.200 0.041 0.000 2.114 52 E HA 0.393 4.744 4.350 0.002 0.000 0.266 52 E C -0.735 175.884 176.600 0.032 0.000 0.896 52 E CA -0.341 56.077 56.400 0.030 0.000 0.750 52 E CB 1.593 31.306 29.700 0.023 0.000 1.121 52 E HN 0.442 nan 8.360 nan 0.000 0.413 53 L N 0.958 122.194 121.223 0.022 0.000 2.360 53 L HA 0.438 4.779 4.340 0.002 0.000 0.271 53 L C 1.440 178.306 176.870 -0.006 0.000 1.057 53 L CA -0.619 54.227 54.840 0.010 0.000 0.803 53 L CB 1.364 43.412 42.059 -0.019 0.000 1.207 53 L HN 0.535 nan 8.230 nan 0.000 0.445 54 A N 2.626 125.442 122.820 -0.007 0.000 1.968 54 A HA 0.007 4.329 4.320 0.002 0.000 0.217 54 A C 0.789 178.359 177.584 -0.024 0.000 1.169 54 A CA 1.002 53.032 52.037 -0.011 0.000 0.638 54 A CB -0.078 18.919 19.000 -0.006 0.000 0.812 54 A HN 0.860 nan 8.150 nan 0.000 0.446 55 R N -2.570 117.905 120.500 -0.041 0.000 2.728 55 R HA 0.514 4.855 4.340 0.002 0.000 0.274 55 R C -3.436 172.811 176.300 -0.089 0.000 1.030 55 R CA -1.846 54.221 56.100 -0.054 0.000 0.876 55 R CB -0.190 30.082 30.300 -0.047 0.000 1.259 55 R HN -0.163 nan 8.270 nan 0.000 0.468 56 P HA 0.026 nan 4.420 nan 0.000 0.268 56 P C -0.592 176.593 177.300 -0.192 0.000 1.208 56 P CA -0.468 62.551 63.100 -0.134 0.000 0.777 56 P CB 0.435 32.077 31.700 -0.096 0.000 0.875 57 V N 2.054 121.782 119.914 -0.310 0.000 2.432 57 V HA 0.183 4.304 4.120 0.002 0.000 0.271 57 V C 1.284 177.261 176.094 -0.195 0.000 1.046 57 V CA 0.538 62.624 62.300 -0.357 0.000 0.945 57 V CB 0.417 31.776 31.823 -0.773 0.000 0.992 57 V HN 0.830 nan 8.190 nan 0.000 0.471 58 T N 0.679 115.178 114.554 -0.091 0.000 3.043 58 T HA 0.339 4.690 4.350 0.002 0.000 0.272 58 T C -0.247 174.478 174.700 0.042 0.000 0.990 58 T CA 0.001 62.083 62.100 -0.030 0.000 0.897 58 T CB 0.034 68.898 68.868 -0.007 0.000 1.111 58 T HN 0.309 nan 8.240 nan 0.000 0.529 59 F N 3.013 122.898 119.950 -0.109 0.000 2.565 59 F HA 0.614 5.142 4.527 0.002 0.000 0.313 59 F C -0.771 174.972 175.800 -0.095 0.000 1.091 59 F CA -0.492 57.456 58.000 -0.087 0.000 0.915 59 F CB 2.143 41.095 39.000 -0.080 0.000 1.208 59 F HN 0.143 nan 8.300 nan 0.000 0.453 60 T N 3.610 117.832 114.554 -0.552 0.000 2.863 60 T HA 0.630 4.982 4.350 0.002 0.000 0.285 60 T C -3.093 171.391 174.700 -0.360 0.000 1.009 60 T CA -2.316 59.597 62.100 -0.312 0.000 0.989 60 T CB 1.809 70.534 68.868 -0.238 0.000 1.004 60 T HN 0.354 nan 8.240 nan 0.000 0.455 61 P HA 0.350 nan 4.420 nan 0.000 0.276 61 P C -0.663 176.525 177.300 -0.187 0.000 1.230 61 P CA -0.153 62.797 63.100 -0.250 0.000 0.776 61 P CB 0.758 32.222 31.700 -0.393 0.000 0.888 62 T N 3.289 117.663 114.554 -0.300 0.000 2.829 62 T HA 0.547 4.899 4.350 0.002 0.000 0.280 62 T C -0.651 173.813 174.700 -0.394 0.000 0.999 62 T CA -0.078 61.917 62.100 -0.176 0.000 0.983 62 T CB 0.372 69.241 68.868 0.001 0.000 0.968 62 T HN 0.104 nan 8.240 nan 0.000 0.446 63 F N 1.918 121.903 119.950 0.058 0.000 2.375 63 F HA 0.508 5.036 4.527 0.002 0.000 0.361 63 F C -0.024 175.820 175.800 0.074 0.000 1.117 63 F CA -1.035 56.973 58.000 0.014 0.000 1.037 63 F CB 1.159 40.151 39.000 -0.012 0.000 1.192 63 F HN 0.153 nan 8.300 nan 0.000 0.452 64 V N 5.082 125.145 119.914 0.249 0.000 2.350 64 V HA 0.238 4.359 4.120 0.002 0.000 0.276 64 V C -0.210 175.981 176.094 0.161 0.000 1.028 64 V CA -0.727 61.694 62.300 0.203 0.000 0.860 64 V CB 1.477 33.450 31.823 0.250 0.000 0.990 64 V HN 0.522 nan 8.190 nan 0.000 0.453 65 L N 7.365 128.665 121.223 0.129 0.000 2.369 65 L HA 0.402 4.743 4.340 0.002 0.000 0.279 65 L C -0.001 176.922 176.870 0.088 0.000 1.108 65 L CA 0.616 55.519 54.840 0.106 0.000 0.852 65 L CB 0.491 42.600 42.059 0.084 0.000 1.169 65 L HN 0.500 nan 8.230 nan 0.000 0.452 66 M N 5.105 124.756 119.600 0.086 0.000 2.300 66 M HA 0.483 4.964 4.480 0.002 0.000 0.348 66 M C -0.126 176.210 176.300 0.060 0.000 1.151 66 M CA -0.492 54.850 55.300 0.071 0.000 1.046 66 M CB 1.340 33.983 32.600 0.070 0.000 1.647 66 M HN 0.645 nan 8.290 nan 0.000 0.451 67 A N 2.493 125.343 122.820 0.050 0.000 2.322 67 A HA 0.683 5.004 4.320 0.002 0.000 0.327 67 A C 0.858 178.464 177.584 0.037 0.000 1.394 67 A CA 0.279 52.341 52.037 0.042 0.000 0.921 67 A CB -0.108 18.913 19.000 0.035 0.000 1.153 67 A HN 1.142 nan 8.150 nan 0.000 0.523 68 G N 2.206 111.028 108.800 0.037 0.000 2.561 68 G HA2 -0.287 3.674 3.960 0.002 0.000 0.289 68 G HA3 -0.287 3.674 3.960 0.002 0.000 0.289 68 G C 0.272 175.193 174.900 0.035 0.000 1.169 68 G CA 0.606 45.726 45.100 0.033 0.000 0.980 68 G HN 0.605 nan 8.290 nan 0.000 0.550 69 D N 0.607 121.027 120.400 0.032 0.000 2.368 69 D HA 0.389 5.030 4.640 0.002 0.000 0.218 69 D C 0.352 176.674 176.300 0.037 0.000 1.112 69 D CA 0.477 54.498 54.000 0.034 0.000 0.834 69 D CB 0.772 41.589 40.800 0.028 0.000 0.953 69 D HN 0.338 nan 8.370 nan 0.000 0.505 70 V N 0.971 120.907 119.914 0.037 0.000 2.540 70 V HA 0.144 4.265 4.120 0.002 0.000 0.302 70 V C 0.261 176.380 176.094 0.042 0.000 1.035 70 V CA -1.212 61.109 62.300 0.035 0.000 0.873 70 V CB 2.537 34.376 31.823 0.027 0.000 0.992 70 V HN -0.041 nan 8.190 nan 0.000 0.428 71 E N 2.567 122.793 120.200 0.044 0.000 2.480 71 E HA 0.025 4.377 4.350 0.002 0.000 0.258 71 E C 0.927 177.550 176.600 0.039 0.000 0.984 71 E CA 0.465 56.895 56.400 0.049 0.000 0.930 71 E CB 0.920 30.646 29.700 0.044 0.000 0.936 71 E HN 0.730 nan 8.360 nan 0.000 0.466 72 S N 2.557 118.283 115.700 0.044 0.000 2.441 72 S HA 0.296 4.767 4.470 0.002 0.000 0.224 72 S C 0.398 175.019 174.600 0.034 0.000 1.043 72 S CA 0.685 58.907 58.200 0.036 0.000 0.948 72 S CB 0.226 63.450 63.200 0.039 0.000 0.810 72 S HN 0.727 nan 8.310 nan 0.000 0.504 73 G N 0.195 109.020 108.800 0.042 0.000 2.441 73 G HA2 0.562 4.524 3.960 0.002 0.000 0.294 73 G HA3 0.562 4.524 3.960 0.002 0.000 0.294 73 G C -1.807 173.127 174.900 0.056 0.000 1.393 73 G CA -0.876 44.247 45.100 0.038 0.000 0.796 73 G HN 0.565 nan 8.290 nan 0.000 0.494 74 R N -1.229 119.303 120.500 0.054 0.000 2.764 74 R HA 0.798 5.139 4.340 0.002 0.000 0.270 74 R C -1.712 174.640 176.300 0.087 0.000 1.014 74 R CA -1.064 55.086 56.100 0.084 0.000 0.904 74 R CB 1.412 31.753 30.300 0.069 0.000 1.236 74 R HN 0.456 nan 8.270 nan 0.000 0.466 75 L N 1.230 122.545 121.223 0.154 0.000 2.362 75 L HA 0.497 4.839 4.340 0.002 0.000 0.275 75 L C -0.579 176.417 176.870 0.211 0.000 0.998 75 L CA -0.827 54.118 54.840 0.175 0.000 0.820 75 L CB 2.228 44.426 42.059 0.231 0.000 1.270 75 L HN 0.669 nan 8.230 nan 0.000 0.415 76 E N 2.355 122.614 120.200 0.097 0.000 2.113 76 E HA 0.617 4.968 4.350 0.002 0.000 0.273 76 E C 0.081 176.670 176.600 -0.019 0.000 0.924 76 E CA -0.366 56.044 56.400 0.017 0.000 0.764 76 E CB 1.927 31.538 29.700 -0.149 0.000 1.104 76 E HN 0.810 nan 8.360 nan 0.000 0.406 77 G N 2.321 111.227 108.800 0.176 0.000 2.661 77 G HA2 -0.236 3.725 3.960 0.002 0.000 0.685 77 G HA3 -0.236 3.725 3.960 0.002 0.000 0.685 77 G C -1.658 173.513 174.900 0.451 0.000 1.298 77 G CA -0.855 44.394 45.100 0.249 0.000 0.855 77 G HN 0.462 nan 8.290 nan 0.000 0.560 78 Y N 1.658 122.094 120.300 0.227 0.000 2.544 78 Y HA 0.580 5.131 4.550 0.002 0.000 0.347 78 Y C -1.800 174.213 175.900 0.188 0.000 1.089 78 Y CA -2.106 56.175 58.100 0.302 0.000 1.230 78 Y CB 1.550 40.280 38.460 0.450 0.000 1.101 78 Y HN 0.330 nan 8.280 nan 0.000 0.641 79 P HA 0.247 nan 4.420 nan 0.000 0.234 79 P C 0.201 177.230 177.300 -0.450 0.000 1.167 79 P CA 1.462 64.305 63.100 -0.429 0.000 0.763 79 P CB 0.393 31.623 31.700 -0.783 0.000 0.835 80 G N -0.996 107.469 108.800 -0.557 0.000 2.353 80 G HA2 -0.068 3.893 3.960 0.002 0.000 0.308 80 G HA3 -0.068 3.893 3.960 0.002 0.000 0.308 80 G C 0.146 175.083 174.900 0.062 0.000 1.418 80 G CA -0.591 44.278 45.100 -0.386 0.000 0.966 80 G HN -0.078 nan 8.290 nan 0.000 0.638 81 E N -0.559 119.787 120.200 0.245 0.000 2.085 81 E HA -0.147 4.204 4.350 0.002 0.000 0.194 81 E C 1.430 178.283 176.600 0.422 0.000 0.994 81 E CA 1.677 58.314 56.400 0.395 0.000 0.801 81 E CB 0.041 29.965 29.700 0.373 0.000 0.743 81 E HN 0.468 nan 8.360 nan 0.000 0.453 82 D N -0.591 120.014 120.400 0.342 0.000 2.348 82 D HA -0.069 4.572 4.640 0.002 0.000 0.216 82 D C 1.286 177.607 176.300 0.035 0.000 0.970 82 D CA 0.644 54.762 54.000 0.197 0.000 0.889 82 D CB -0.083 40.732 40.800 0.025 0.000 0.912 82 D HN 0.154 nan 8.370 nan 0.000 0.524 83 F N -0.728 119.322 119.950 0.167 0.000 2.317 83 F HA 0.056 4.584 4.527 0.002 0.000 0.293 83 F C 1.958 177.852 175.800 0.158 0.000 1.085 83 F CA 0.118 58.197 58.000 0.132 0.000 1.390 83 F CB -0.289 38.762 39.000 0.086 0.000 1.077 83 F HN -0.119 nan 8.300 nan 0.000 0.517 84 F N -0.182 119.905 119.950 0.227 0.000 2.075 84 F HA -0.201 4.327 4.527 0.002 0.000 0.297 84 F C 1.923 177.721 175.800 -0.004 0.000 1.113 84 F CA 1.589 59.611 58.000 0.038 0.000 1.218 84 F CB -0.793 38.164 39.000 -0.072 0.000 0.984 84 F HN -0.064 nan 8.300 nan 0.000 0.472 85 W N 1.256 122.649 121.300 0.154 0.000 2.333 85 W HA -0.151 4.510 4.660 0.001 0.000 0.316 85 W C -0.289 176.177 176.519 -0.088 0.000 1.215 85 W CA 1.290 58.641 57.345 0.010 0.000 1.278 85 W CB -2.128 27.408 29.460 0.126 0.000 1.154 85 W HN 0.079 nan 8.180 nan 0.000 0.486 86 P HA -0.098 nan 4.420 nan 0.000 0.222 86 P C 1.329 178.634 177.300 0.007 0.000 1.153 86 P CA 1.667 64.808 63.100 0.069 0.000 0.798 86 P CB -0.186 31.535 31.700 0.035 0.000 0.796 87 M N -1.209 118.377 119.600 -0.022 0.000 2.200 87 M HA -0.065 4.416 4.480 0.002 0.000 0.265 87 M C 2.095 178.330 176.300 -0.108 0.000 1.066 87 M CA 1.204 56.480 55.300 -0.041 0.000 1.127 87 M CB -0.738 31.863 32.600 0.003 0.000 1.379 87 M HN -0.084 nan 8.290 nan 0.000 0.420 88 L N 0.889 121.961 121.223 -0.251 0.000 2.027 88 L HA -0.030 4.311 4.340 0.002 0.000 0.206 88 L C 2.533 179.355 176.870 -0.080 0.000 1.074 88 L CA 2.079 56.758 54.840 -0.268 0.000 0.745 88 L CB -0.912 40.800 42.059 -0.578 0.000 0.898 88 L HN 0.186 nan 8.230 nan 0.000 0.433 89 A N -0.189 122.616 122.820 -0.025 0.000 1.917 89 A HA -0.291 4.030 4.320 0.002 0.000 0.219 89 A C 2.566 180.153 177.584 0.006 0.000 1.182 89 A CA 2.017 54.065 52.037 0.018 0.000 0.633 89 A CB -0.756 18.266 19.000 0.038 0.000 0.819 89 A HN 0.548 nan 8.150 nan 0.000 0.448 90 R N -0.364 120.135 120.500 -0.003 0.000 2.091 90 R HA -0.097 4.245 4.340 0.002 0.000 0.238 90 R C 2.020 178.322 176.300 0.003 0.000 1.136 90 R CA 1.605 57.706 56.100 0.001 0.000 0.959 90 R CB -0.399 29.901 30.300 0.000 0.000 0.856 90 R HN 0.557 nan 8.270 nan 0.000 0.437 91 L N 0.347 121.568 121.223 -0.002 0.000 2.046 91 L HA -0.201 4.140 4.340 0.002 0.000 0.208 91 L C 2.481 179.363 176.870 0.019 0.000 1.077 91 L CA 1.329 56.174 54.840 0.009 0.000 0.747 91 L CB -0.395 41.669 42.059 0.008 0.000 0.896 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 I N -0.156 120.427 120.570 0.021 0.000 2.226 92 I HA -0.197 3.974 4.170 0.002 0.000 0.245 92 I C 2.640 178.772 176.117 0.024 0.000 1.100 92 I CA 1.343 62.663 61.300 0.032 0.000 1.374 92 I CB -0.816 37.208 38.000 0.041 0.000 1.057 92 I HN 0.268 nan 8.210 nan 0.000 0.413 93 G N 0.866 109.676 108.800 0.018 0.000 2.442 93 G HA2 -0.291 3.671 3.960 0.002 0.000 0.219 93 G HA3 -0.291 3.671 3.960 0.002 0.000 0.219 93 G C 1.536 176.444 174.900 0.013 0.000 1.141 93 G CA 0.930 46.039 45.100 0.014 0.000 0.763 93 G HN 0.606 nan 8.290 nan 0.000 0.554 94 Q N -0.299 119.509 119.800 0.014 0.000 2.389 94 Q HA 0.398 4.739 4.340 0.002 0.000 0.204 94 Q C 2.317 178.327 176.000 0.017 0.000 0.944 94 Q CA 0.932 56.743 55.803 0.014 0.000 0.908 94 Q CB -0.143 28.603 28.738 0.013 0.000 1.002 94 Q HN 0.322 nan 8.270 nan 0.000 0.493 95 A N 2.063 124.896 122.820 0.021 0.000 2.167 95 A HA -0.069 4.253 4.320 0.002 0.000 0.214 95 A C 0.556 178.153 177.584 0.021 0.000 1.151 95 A CA 0.652 52.704 52.037 0.024 0.000 0.735 95 A CB -0.040 18.978 19.000 0.031 0.000 0.802 95 A HN 0.561 nan 8.150 nan 0.000 0.467 96 E N -1.578 118.633 120.200 0.018 0.000 2.761 96 E HA 0.610 4.961 4.350 0.002 0.000 0.266 96 E C -2.545 174.062 176.600 0.012 0.000 1.097 96 E CA -0.694 55.715 56.400 0.015 0.000 0.773 96 E CB -0.051 29.658 29.700 0.015 0.000 1.453 96 E HN 0.259 nan 8.360 nan 0.000 0.388 97 P HA 0.000 nan 4.420 nan 0.000 0.216 97 P CA 0.000 nan 63.100 nan 0.000 0.800 97 P CB 0.000 nan 31.700 nan 0.000 0.726