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 1naq_1_B DATA FIRST_RESID 9 DATA SEQUENCE TASVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.706 174.700 0.009 0.000 1.109 9 T CA 0.000 62.100 62.100 0.000 0.000 1.349 9 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 10 A N 2.829 125.657 122.820 0.012 0.000 2.304 10 A HA 0.883 5.202 4.320 -0.001 0.000 0.301 10 A C 0.592 178.191 177.584 0.024 0.000 1.132 10 A CA -0.407 51.645 52.037 0.024 0.000 0.819 10 A CB 0.634 19.649 19.000 0.026 0.000 1.094 10 A HN 1.023 nan 8.150 nan 0.000 0.492 11 S N 0.261 115.983 115.700 0.037 0.000 2.681 11 S HA 0.808 5.277 4.470 -0.001 0.000 0.299 11 S C -0.175 174.455 174.600 0.050 0.000 1.113 11 S CA 0.054 58.280 58.200 0.043 0.000 1.013 11 S CB 1.213 64.451 63.200 0.063 0.000 1.076 11 S HN 2.039 nan 8.310 nan 0.000 0.534 12 V N -1.523 118.422 119.914 0.052 0.000 3.078 12 V HA 0.843 4.963 4.120 -0.001 0.000 0.311 12 V C -0.913 175.216 176.094 0.060 0.000 1.138 12 V CA -0.942 61.388 62.300 0.051 0.000 1.007 12 V CB 1.448 33.294 31.823 0.039 0.000 1.045 12 V HN 0.793 nan 8.190 nan 0.000 0.432 13 V N 2.914 122.861 119.914 0.056 0.000 2.370 13 V HA 0.545 4.664 4.120 -0.001 0.000 0.283 13 V C -0.080 176.040 176.094 0.044 0.000 1.023 13 V CA -0.374 61.959 62.300 0.056 0.000 0.857 13 V CB 1.510 33.366 31.823 0.054 0.000 0.985 13 V HN 0.785 nan 8.190 nan 0.000 0.443 14 V N 6.693 126.633 119.914 0.044 0.000 2.435 14 V HA 0.496 4.615 4.120 -0.001 0.000 0.290 14 V C -0.091 176.024 176.094 0.035 0.000 1.030 14 V CA -0.576 61.745 62.300 0.036 0.000 0.881 14 V CB 1.532 33.376 31.823 0.035 0.000 0.983 14 V HN 0.619 nan 8.190 nan 0.000 0.445 15 L N 4.044 125.285 121.223 0.029 0.000 2.322 15 L HA 0.765 5.104 4.340 -0.001 0.000 0.279 15 L C -0.238 176.646 176.870 0.024 0.000 1.036 15 L CA -0.184 54.673 54.840 0.028 0.000 0.807 15 L CB 1.655 43.729 42.059 0.025 0.000 1.226 15 L HN 0.727 nan 8.230 nan 0.000 0.433 16 C N 0.735 120.051 119.300 0.027 0.000 3.311 16 C HA 0.700 5.160 4.460 -0.001 0.000 0.325 16 C C -0.432 174.577 174.990 0.031 0.000 1.352 16 C CA -0.107 58.926 59.018 0.025 0.000 1.308 16 C CB 2.551 30.310 27.740 0.032 0.000 1.619 16 C HN 0.883 nan 8.230 nan 0.000 0.469 17 T N 2.406 116.980 114.554 0.033 0.000 2.841 17 T HA 0.791 5.140 4.350 -0.001 0.000 0.283 17 T C -0.561 174.175 174.700 0.060 0.000 1.000 17 T CA -0.191 61.934 62.100 0.040 0.000 0.977 17 T CB 1.563 70.447 68.868 0.027 0.000 0.979 17 T HN 1.108 nan 8.240 nan 0.000 0.446 18 A N 3.667 126.520 122.820 0.055 0.000 2.401 18 A HA 0.787 5.107 4.320 -0.001 0.000 0.310 18 A C -1.962 175.651 177.584 0.047 0.000 1.075 18 A CA -1.823 50.246 52.037 0.053 0.000 0.746 18 A CB 1.298 20.319 19.000 0.036 0.000 1.277 18 A HN 0.533 nan 8.150 nan 0.000 0.425 19 P HA -0.012 nan 4.420 nan 0.000 0.223 19 P C -0.305 177.020 177.300 0.040 0.000 1.151 19 P CA 1.289 64.412 63.100 0.038 0.000 0.787 19 P CB 0.026 31.738 31.700 0.020 0.000 0.788 20 D N -1.543 118.873 120.400 0.027 0.000 2.653 20 D HA -0.011 4.628 4.640 -0.001 0.000 0.258 20 D C 0.611 176.918 176.300 0.012 0.000 1.252 20 D CA -0.528 53.484 54.000 0.021 0.000 0.777 20 D CB 0.930 41.736 40.800 0.010 0.000 1.339 20 D HN -0.049 nan 8.370 nan 0.000 0.422 21 E N 0.095 120.299 120.200 0.007 0.000 2.265 21 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 21 E C 1.578 178.177 176.600 -0.003 0.000 0.996 21 E CA 1.070 57.472 56.400 0.003 0.000 0.832 21 E CB -0.176 29.524 29.700 -0.000 0.000 0.756 21 E HN 0.467 nan 8.360 nan 0.000 0.491 22 A N 2.119 124.934 122.820 -0.007 0.000 1.872 22 A HA -0.143 4.176 4.320 -0.001 0.000 0.214 22 A C 2.529 180.102 177.584 -0.018 0.000 1.187 22 A CA 2.127 54.157 52.037 -0.013 0.000 0.614 22 A CB -0.982 18.009 19.000 -0.014 0.000 0.826 22 A HN 0.441 nan 8.150 nan 0.000 0.442 23 T N -1.816 112.726 114.554 -0.019 0.000 2.857 23 T HA 0.098 4.447 4.350 -0.001 0.000 0.266 23 T C 1.931 176.614 174.700 -0.029 0.000 1.048 23 T CA 1.732 63.813 62.100 -0.032 0.000 1.139 23 T CB -0.476 68.371 68.868 -0.035 0.000 0.874 23 T HN 0.516 nan 8.240 nan 0.000 0.455 24 A N 1.160 123.974 122.820 -0.010 0.000 1.908 24 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 24 A C 2.491 180.073 177.584 -0.004 0.000 1.181 24 A CA 1.812 53.848 52.037 -0.000 0.000 0.627 24 A CB -0.994 18.014 19.000 0.012 0.000 0.818 24 A HN 0.640 nan 8.150 nan 0.000 0.445 25 Q N -0.512 119.284 119.800 -0.006 0.000 2.119 25 Q HA -0.232 4.108 4.340 -0.001 0.000 0.201 25 Q C 1.728 177.719 176.000 -0.015 0.000 0.972 25 Q CA 2.010 57.810 55.803 -0.005 0.000 0.847 25 Q CB -0.240 28.496 28.738 -0.003 0.000 0.903 25 Q HN 0.728 nan 8.270 nan 0.000 0.433 26 D N -0.101 120.281 120.400 -0.029 0.000 2.092 26 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 26 D C 2.100 178.363 176.300 -0.062 0.000 0.994 26 D CA 1.375 55.347 54.000 -0.046 0.000 0.828 26 D CB -0.096 40.664 40.800 -0.066 0.000 0.963 26 D HN 0.238 nan 8.370 nan 0.000 0.450 27 L N 0.115 121.293 121.223 -0.075 0.000 2.046 27 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 27 L C 2.635 179.493 176.870 -0.021 0.000 1.077 27 L CA 1.097 55.889 54.840 -0.080 0.000 0.747 27 L CB -0.634 41.391 42.059 -0.058 0.000 0.896 27 L HN 0.087 nan 8.230 nan 0.000 0.432 28 A N 0.348 123.165 122.820 -0.006 0.000 1.865 28 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 28 A C 2.576 180.166 177.584 0.011 0.000 1.191 28 A CA 2.113 54.157 52.037 0.012 0.000 0.623 28 A CB -0.952 18.059 19.000 0.018 0.000 0.826 28 A HN 0.403 nan 8.150 nan 0.000 0.444 29 A N -0.847 121.976 122.820 0.004 0.000 1.917 29 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 29 A C 2.110 179.698 177.584 0.007 0.000 1.182 29 A CA 2.456 54.496 52.037 0.005 0.000 0.633 29 A CB -0.431 18.569 19.000 -0.000 0.000 0.819 29 A HN 0.366 nan 8.150 nan 0.000 0.448 30 K N -0.147 120.255 120.400 0.004 0.000 2.026 30 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 30 K C 2.059 178.680 176.600 0.036 0.000 1.048 30 K CA 1.625 57.927 56.287 0.025 0.000 0.929 30 K CB -1.022 31.499 32.500 0.036 0.000 0.713 30 K HN 0.539 nan 8.250 nan 0.000 0.439 31 V N -1.069 118.867 119.914 0.035 0.000 2.626 31 V HA -0.123 3.997 4.120 -0.001 0.000 0.252 31 V C 2.028 178.121 176.094 -0.003 0.000 1.067 31 V CA 1.338 63.655 62.300 0.028 0.000 1.081 31 V CB -0.578 31.267 31.823 0.036 0.000 0.686 31 V HN 0.142 nan 8.190 nan 0.000 0.468 32 L N 0.767 121.988 121.223 -0.003 0.000 2.072 32 L HA 0.049 4.389 4.340 -0.001 0.000 0.205 32 L C 3.045 179.899 176.870 -0.026 0.000 1.079 32 L CA 1.563 56.392 54.840 -0.018 0.000 0.752 32 L CB -0.873 41.188 42.059 0.004 0.000 0.906 32 L HN 0.397 nan 8.230 nan 0.000 0.436 33 A N -0.460 122.355 122.820 -0.009 0.000 1.972 33 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 33 A C 2.032 179.605 177.584 -0.019 0.000 1.169 33 A CA 1.295 53.326 52.037 -0.010 0.000 0.635 33 A CB -0.262 18.739 19.000 0.002 0.000 0.810 33 A HN 0.339 nan 8.150 nan 0.000 0.446 34 E N -0.243 119.948 120.200 -0.015 0.000 2.502 34 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 34 E C -0.265 176.301 176.600 -0.056 0.000 1.062 34 E CA 0.248 56.636 56.400 -0.020 0.000 0.867 34 E CB -0.185 29.517 29.700 0.003 0.000 0.888 34 E HN 0.626 nan 8.360 nan 0.000 0.510 35 K N 0.177 120.524 120.400 -0.088 0.000 3.096 35 K HA -0.187 4.133 4.320 -0.001 0.000 0.266 35 K C 0.742 177.201 176.600 -0.235 0.000 1.043 35 K CA 0.196 56.381 56.287 -0.171 0.000 0.758 35 K CB -1.752 30.636 32.500 -0.186 0.000 1.260 35 K HN 0.172 nan 8.250 nan 0.000 0.481 36 L N -1.140 120.003 121.223 -0.133 0.000 2.513 36 L HA 0.231 4.571 4.340 -0.001 0.000 0.222 36 L C 0.890 177.711 176.870 -0.082 0.000 1.096 36 L CA 0.359 55.147 54.840 -0.086 0.000 0.857 36 L CB 0.319 42.376 42.059 -0.003 0.000 1.026 36 L HN 0.340 nan 8.230 nan 0.000 0.469 37 A N -0.918 121.843 122.820 -0.098 0.000 2.498 37 A HA 0.759 5.079 4.320 -0.001 0.000 0.298 37 A C 0.330 177.834 177.584 -0.132 0.000 1.075 37 A CA 0.096 52.086 52.037 -0.078 0.000 0.714 37 A CB 1.471 20.462 19.000 -0.015 0.000 1.299 37 A HN -0.001 nan 8.150 nan 0.000 0.407 38 A N -0.126 122.598 122.820 -0.160 0.000 1.911 38 A HA 0.396 4.716 4.320 -0.001 0.000 0.212 38 A C 0.952 178.510 177.584 -0.043 0.000 1.189 38 A CA 1.331 53.212 52.037 -0.260 0.000 0.639 38 A CB -0.520 18.172 19.000 -0.513 0.000 0.839 38 A HN 1.698 nan 8.150 nan 0.000 0.449 39 C N -0.649 118.698 119.300 0.078 0.000 2.609 39 C HA 0.761 5.220 4.460 -0.001 0.000 0.313 39 C C -0.537 174.525 174.990 0.121 0.000 1.175 39 C CA -0.183 58.948 59.018 0.189 0.000 1.434 39 C CB 0.735 28.686 27.740 0.352 0.000 2.005 39 C HN 0.787 nan 8.230 nan 0.000 0.471 40 A N 4.383 127.262 122.820 0.099 0.000 2.319 40 A HA 0.768 5.087 4.320 -0.001 0.000 0.310 40 A C -0.180 177.444 177.584 0.067 0.000 1.152 40 A CA -0.163 51.917 52.037 0.072 0.000 0.783 40 A CB 1.048 20.079 19.000 0.051 0.000 1.184 40 A HN 0.867 nan 8.150 nan 0.000 0.474 41 T N 3.311 117.902 114.554 0.061 0.000 2.794 41 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 41 T C -0.410 174.313 174.700 0.038 0.000 0.987 41 T CA -0.112 62.017 62.100 0.049 0.000 0.993 41 T CB 0.508 69.404 68.868 0.048 0.000 0.939 41 T HN 0.468 nan 8.240 nan 0.000 0.449 42 L N 4.152 125.394 121.223 0.032 0.000 2.362 42 L HA 0.629 4.968 4.340 -0.001 0.000 0.275 42 L C -0.608 176.277 176.870 0.025 0.000 0.998 42 L CA -0.878 53.979 54.840 0.028 0.000 0.820 42 L CB 1.758 43.831 42.059 0.024 0.000 1.270 42 L HN 0.545 nan 8.230 nan 0.000 0.415 43 I N 4.754 125.341 120.570 0.028 0.000 2.495 43 I HA 0.312 4.481 4.170 -0.001 0.000 0.277 43 I C -2.212 173.925 176.117 0.033 0.000 1.045 43 I CA -1.648 59.669 61.300 0.027 0.000 1.135 43 I CB 1.640 39.657 38.000 0.028 0.000 1.241 43 I HN 0.333 nan 8.210 nan 0.000 0.469 44 P HA 0.270 nan 4.420 nan 0.000 0.277 44 P C 0.750 178.077 177.300 0.045 0.000 1.271 44 P CA 0.165 63.286 63.100 0.035 0.000 0.795 44 P CB 1.220 32.929 31.700 0.016 0.000 1.101 45 G N -1.613 107.226 108.800 0.065 0.000 2.176 45 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.253 45 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.253 45 G C 0.412 175.417 174.900 0.175 0.000 0.979 45 G CA 0.145 45.298 45.100 0.089 0.000 0.641 45 G HN 0.845 nan 8.290 nan 0.000 0.530 46 A N -0.090 122.817 122.820 0.145 0.000 2.386 46 A HA 0.676 4.995 4.320 -0.001 0.000 0.248 46 A C 0.600 178.259 177.584 0.125 0.000 1.082 46 A CA 1.213 53.321 52.037 0.117 0.000 0.789 46 A CB 0.474 19.519 19.000 0.076 0.000 1.025 46 A HN 0.751 nan 8.150 nan 0.000 0.490 47 T N 1.973 116.546 114.554 0.032 0.000 2.779 47 T HA 0.510 4.860 4.350 -0.001 0.000 0.280 47 T C -0.138 174.538 174.700 -0.040 0.000 0.987 47 T CA -0.124 61.917 62.100 -0.098 0.000 0.966 47 T CB 1.022 69.788 68.868 -0.170 0.000 0.933 47 T HN 0.548 nan 8.240 nan 0.000 0.442 48 S N 2.900 118.583 115.700 -0.027 0.000 2.472 48 S HA 0.658 5.127 4.470 -0.001 0.000 0.303 48 S C -0.715 173.915 174.600 0.050 0.000 1.099 48 S CA -0.710 57.525 58.200 0.057 0.000 1.077 48 S CB 0.636 63.907 63.200 0.119 0.000 1.031 48 S HN 0.424 nan 8.310 nan 0.000 0.487 49 L N 4.259 125.520 121.223 0.063 0.000 2.341 49 L HA 0.738 5.078 4.340 -0.001 0.000 0.278 49 L C -0.809 176.118 176.870 0.094 0.000 1.005 49 L CA -0.585 54.224 54.840 -0.052 0.000 0.818 49 L CB 0.956 42.967 42.059 -0.079 0.000 1.259 49 L HN 0.810 nan 8.230 nan 0.000 0.418 50 Y N 0.560 120.825 120.300 -0.059 0.000 2.702 50 Y HA 0.558 5.108 4.550 -0.001 0.000 0.336 50 Y C -1.799 174.081 175.900 -0.034 0.000 1.203 50 Y CA -1.623 56.493 58.100 0.027 0.000 1.072 50 Y CB 0.682 39.197 38.460 0.092 0.000 1.327 50 Y HN 0.291 nan 8.280 nan 0.000 0.456 51 Y N 1.840 122.304 120.300 0.272 0.000 2.313 51 Y HA 0.306 4.855 4.550 -0.001 0.000 0.332 51 Y C -0.562 175.582 175.900 0.406 0.000 1.071 51 Y CA -0.419 57.803 58.100 0.203 0.000 1.169 51 Y CB 1.269 39.792 38.460 0.105 0.000 1.192 51 Y HN 0.682 nan 8.280 nan 0.000 0.487 52 W N 5.090 126.506 121.300 0.193 0.000 2.554 52 W HA 0.285 4.945 4.660 -0.001 0.000 0.324 52 W C -0.309 176.285 176.519 0.124 0.000 1.018 52 W CA -0.932 56.517 57.345 0.174 0.000 1.243 52 W CB 1.540 31.093 29.460 0.154 0.000 1.345 52 W HN 0.735 nan 8.180 nan 0.000 0.441 53 E N 2.642 122.765 120.200 -0.127 0.000 2.722 53 E HA -0.222 4.127 4.350 -0.001 0.000 0.265 53 E C 0.945 177.581 176.600 0.060 0.000 1.081 53 E CA 1.996 58.356 56.400 -0.066 0.000 0.781 53 E CB -1.182 28.532 29.700 0.023 0.000 1.372 53 E HN 0.970 nan 8.360 nan 0.000 0.423 54 G N -0.833 108.051 108.800 0.139 0.000 2.175 54 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.244 54 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.244 54 G C 0.064 175.142 174.900 0.297 0.000 0.982 54 G CA 0.645 45.852 45.100 0.178 0.000 0.641 54 G HN 0.593 nan 8.290 nan 0.000 0.527 55 K N -0.471 120.088 120.400 0.264 0.000 2.318 55 K HA 0.823 5.142 4.320 -0.001 0.000 0.249 55 K C -0.307 176.194 176.600 -0.166 0.000 0.942 55 K CA -1.385 54.975 56.287 0.121 0.000 0.808 55 K CB 2.214 34.749 32.500 0.058 0.000 1.189 55 K HN 0.436 nan 8.250 nan 0.000 0.428 56 L N 2.857 123.823 121.223 -0.428 0.000 2.369 56 L HA 0.205 4.545 4.340 -0.001 0.000 0.279 56 L C -0.640 175.937 176.870 -0.488 0.000 1.108 56 L CA 0.446 54.822 54.840 -0.773 0.000 0.852 56 L CB 0.133 41.794 42.059 -0.664 0.000 1.169 56 L HN 0.635 nan 8.230 nan 0.000 0.452 57 E N 4.855 124.687 120.200 -0.614 0.000 2.283 57 E HA 0.274 4.623 4.350 -0.001 0.000 0.271 57 E C -0.947 175.299 176.600 -0.590 0.000 1.031 57 E CA -0.423 55.615 56.400 -0.603 0.000 0.868 57 E CB 1.564 30.793 29.700 -0.784 0.000 1.094 57 E HN 0.581 nan 8.360 nan 0.000 0.401 58 Q N 1.640 121.208 119.800 -0.388 0.000 2.269 58 Q HA 0.210 4.549 4.340 -0.001 0.000 0.263 58 Q C -1.269 174.577 176.000 -0.257 0.000 0.983 58 Q CA -0.368 55.253 55.803 -0.303 0.000 0.777 58 Q CB 1.275 29.859 28.738 -0.256 0.000 1.273 58 Q HN 0.337 nan 8.270 nan 0.000 0.440 59 E N 2.172 122.239 120.200 -0.221 0.000 2.369 59 E HA 0.299 4.648 4.350 -0.001 0.000 0.270 59 E C -1.307 175.145 176.600 -0.246 0.000 0.909 59 E CA -0.661 55.640 56.400 -0.165 0.000 0.775 59 E CB 1.413 31.107 29.700 -0.010 0.000 1.270 59 E HN 0.489 nan 8.360 nan 0.000 0.445 60 Y N 0.811 121.115 120.300 0.006 0.000 2.304 60 Y HA 0.235 4.784 4.550 -0.001 0.000 0.327 60 Y C 1.049 176.961 175.900 0.020 0.000 1.209 60 Y CA 0.291 58.397 58.100 0.011 0.000 1.299 60 Y CB 0.868 39.330 38.460 0.003 0.000 1.249 60 Y HN 0.178 nan 8.280 nan 0.000 0.519 61 E N 0.610 120.916 120.200 0.176 0.000 2.433 61 E HA 0.497 4.846 4.350 -0.001 0.000 0.278 61 E C -1.662 174.995 176.600 0.095 0.000 0.976 61 E CA -0.932 55.532 56.400 0.108 0.000 0.793 61 E CB 2.562 32.307 29.700 0.076 0.000 1.311 61 E HN 0.245 nan 8.360 nan 0.000 0.460 62 V N 1.712 121.667 119.914 0.068 0.000 2.409 62 V HA 0.176 4.296 4.120 -0.001 0.000 0.291 62 V C -0.199 175.923 176.094 0.046 0.000 1.020 62 V CA -0.759 61.573 62.300 0.053 0.000 0.848 62 V CB 1.497 33.344 31.823 0.040 0.000 0.990 62 V HN 0.496 nan 8.190 nan 0.000 0.430 63 Q N 5.045 124.871 119.800 0.044 0.000 2.288 63 Q HA 0.481 4.820 4.340 -0.001 0.000 0.258 63 Q C -0.689 175.332 176.000 0.036 0.000 0.957 63 Q CA 0.465 56.291 55.803 0.039 0.000 0.919 63 Q CB 1.002 29.762 28.738 0.037 0.000 1.185 63 Q HN 0.698 nan 8.270 nan 0.000 0.408 64 M N 4.621 124.242 119.600 0.035 0.000 2.404 64 M HA 0.505 4.985 4.480 -0.001 0.000 0.338 64 M C -0.657 175.665 176.300 0.037 0.000 1.150 64 M CA -0.542 54.779 55.300 0.036 0.000 1.016 64 M CB 1.468 34.090 32.600 0.037 0.000 1.672 64 M HN 0.514 nan 8.290 nan 0.000 0.448 65 I N 4.235 124.830 120.570 0.041 0.000 2.468 65 I HA 0.391 4.561 4.170 -0.001 0.000 0.284 65 I C -1.106 175.043 176.117 0.055 0.000 1.038 65 I CA -0.442 60.884 61.300 0.045 0.000 1.083 65 I CB 1.402 39.428 38.000 0.043 0.000 1.223 65 I HN 0.506 nan 8.210 nan 0.000 0.443 66 L N 6.074 127.329 121.223 0.054 0.000 2.313 66 L HA 0.502 4.842 4.340 -0.001 0.000 0.283 66 L C -0.376 176.534 176.870 0.067 0.000 1.013 66 L CA -0.771 54.103 54.840 0.058 0.000 0.816 66 L CB 1.972 44.058 42.059 0.046 0.000 1.236 66 L HN 0.537 nan 8.230 nan 0.000 0.419 67 K N 1.962 122.412 120.400 0.084 0.000 2.235 67 K HA 0.605 4.925 4.320 -0.001 0.000 0.266 67 K C -0.336 176.290 176.600 0.044 0.000 0.980 67 K CA -0.255 56.090 56.287 0.096 0.000 0.849 67 K CB 2.271 34.882 32.500 0.186 0.000 1.098 67 K HN 0.481 nan 8.250 nan 0.000 0.445 68 T N 0.254 114.827 114.554 0.032 0.000 2.731 68 T HA 0.438 4.787 4.350 -0.001 0.000 0.300 68 T C -1.142 173.571 174.700 0.023 0.000 1.283 68 T CA -0.641 61.462 62.100 0.004 0.000 1.005 68 T CB 1.313 70.194 68.868 0.022 0.000 1.420 68 T HN 0.667 nan 8.240 nan 0.000 0.503 69 T N -0.310 114.275 114.554 0.052 0.000 2.952 69 T HA 0.488 4.837 4.350 -0.001 0.000 0.286 69 T C 1.828 176.554 174.700 0.043 0.000 1.024 69 T CA -0.069 62.062 62.100 0.052 0.000 1.029 69 T CB 0.968 69.875 68.868 0.065 0.000 1.094 69 T HN 0.812 nan 8.240 nan 0.000 0.515 70 V N -0.354 119.567 119.914 0.012 0.000 2.469 70 V HA -0.149 3.970 4.120 -0.001 0.000 0.251 70 V C 2.597 178.661 176.094 -0.050 0.000 1.064 70 V CA 2.034 64.330 62.300 -0.008 0.000 1.066 70 V CB -1.893 29.924 31.823 -0.010 0.000 0.667 70 V HN 1.040 nan 8.190 nan 0.000 0.461 71 S N -0.725 114.911 115.700 -0.106 0.000 2.515 71 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 71 S C 1.701 176.042 174.600 -0.433 0.000 0.987 71 S CA 0.983 59.032 58.200 -0.253 0.000 0.936 71 S CB -0.763 62.255 63.200 -0.304 0.000 0.766 71 S HN 0.801 nan 8.310 nan 0.000 0.528 72 H N 0.200 119.253 119.070 -0.028 0.000 2.705 72 H HA 0.282 4.838 4.556 -0.001 0.000 0.269 72 H C 1.954 177.272 175.328 -0.018 0.000 0.998 72 H CA 0.464 56.496 56.048 -0.028 0.000 1.193 72 H CB -0.005 29.733 29.762 -0.041 0.000 1.485 72 H HN 0.602 nan 8.280 nan 0.000 0.521 73 Q N 1.584 121.415 119.800 0.051 0.000 2.029 73 Q HA -0.254 4.086 4.340 -0.001 0.000 0.209 73 Q C 2.300 178.315 176.000 0.026 0.000 0.999 73 Q CA 2.220 58.044 55.803 0.035 0.000 0.857 73 Q CB 0.131 28.877 28.738 0.013 0.000 0.926 73 Q HN 0.434 nan 8.270 nan 0.000 0.415 74 Q N -0.872 118.933 119.800 0.008 0.000 2.084 74 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 74 Q C 1.949 177.958 176.000 0.015 0.000 0.978 74 Q CA 1.455 57.261 55.803 0.005 0.000 0.844 74 Q CB -0.246 28.487 28.738 -0.008 0.000 0.898 74 Q HN 0.523 nan 8.270 nan 0.000 0.426 75 A N 0.547 123.382 122.820 0.025 0.000 1.930 75 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 75 A C 1.947 179.554 177.584 0.038 0.000 1.175 75 A CA 1.137 53.194 52.037 0.034 0.000 0.627 75 A CB -0.644 18.390 19.000 0.058 0.000 0.815 75 A HN 0.479 nan 8.150 nan 0.000 0.443 76 L N -0.626 120.626 121.223 0.049 0.000 1.994 76 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 76 L C 2.138 179.031 176.870 0.039 0.000 1.071 76 L CA 1.730 56.597 54.840 0.045 0.000 0.745 76 L CB -0.659 41.429 42.059 0.047 0.000 0.892 76 L HN 0.251 nan 8.230 nan 0.000 0.431 77 L N -0.107 121.135 121.223 0.032 0.000 2.043 77 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 77 L C 2.568 179.451 176.870 0.022 0.000 1.075 77 L CA 1.739 56.594 54.840 0.025 0.000 0.752 77 L CB -1.193 40.876 42.059 0.017 0.000 0.891 77 L HN 0.427 nan 8.230 nan 0.000 0.432 78 E N -1.967 118.242 120.200 0.016 0.000 2.047 78 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 78 E C 2.383 178.981 176.600 -0.004 0.000 0.987 78 E CA 1.476 57.880 56.400 0.005 0.000 0.799 78 E CB -0.279 29.420 29.700 -0.002 0.000 0.752 78 E HN 0.465 nan 8.360 nan 0.000 0.449 79 C N 0.632 119.933 119.300 0.002 0.000 2.446 79 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 79 C C 2.587 177.607 174.990 0.050 0.000 1.275 79 C CA 0.456 59.461 59.018 -0.021 0.000 1.727 79 C CB -0.867 26.882 27.740 0.016 0.000 2.010 79 C HN 0.395 nan 8.230 nan 0.000 0.486 80 L N 0.537 121.818 121.223 0.097 0.000 2.042 80 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 80 L C 2.666 179.617 176.870 0.135 0.000 1.076 80 L CA 1.840 56.761 54.840 0.135 0.000 0.749 80 L CB -0.694 41.418 42.059 0.088 0.000 0.893 80 L HN 0.403 nan 8.230 nan 0.000 0.432 81 K N -0.301 120.145 120.400 0.075 0.000 2.031 81 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 81 K C 2.291 178.943 176.600 0.088 0.000 1.049 81 K CA 1.386 57.716 56.287 0.071 0.000 0.939 81 K CB 0.064 32.582 32.500 0.031 0.000 0.717 81 K HN 0.099 nan 8.250 nan 0.000 0.438 82 S N 0.347 116.059 115.700 0.019 0.000 2.380 82 S HA -0.185 4.285 4.470 -0.001 0.000 0.229 82 S C 1.734 176.343 174.600 0.015 0.000 1.043 82 S CA 1.248 59.427 58.200 -0.034 0.000 1.038 82 S CB -0.452 62.650 63.200 -0.162 0.000 0.872 82 S HN 0.393 nan 8.310 nan 0.000 0.456 83 H N -0.202 118.904 119.070 0.060 0.000 2.470 83 H HA 0.114 4.670 4.556 -0.001 0.000 0.289 83 H C 0.776 176.142 175.328 0.064 0.000 1.033 83 H CA 0.642 56.719 56.048 0.049 0.000 1.331 83 H CB -0.496 29.293 29.762 0.046 0.000 1.414 83 H HN 0.476 nan 8.280 nan 0.000 0.545 84 H N 1.645 120.798 119.070 0.138 0.000 2.803 84 H HA 0.044 4.599 4.556 -0.001 0.000 0.330 84 H C -1.381 173.985 175.328 0.063 0.000 1.057 84 H CA -1.522 54.584 56.048 0.097 0.000 1.458 84 H CB 1.177 30.997 29.762 0.096 0.000 1.470 84 H HN -0.024 nan 8.280 nan 0.000 0.560 85 P HA -0.242 nan 4.420 nan 0.000 0.217 85 P C 0.068 177.184 177.300 -0.307 0.000 1.158 85 P CA 1.751 64.666 63.100 -0.308 0.000 0.887 85 P CB 0.035 31.528 31.700 -0.345 0.000 0.792 86 Y N -2.482 117.868 120.300 0.082 0.000 2.555 86 Y HA 0.249 4.799 4.550 -0.001 0.000 0.259 86 Y C 0.868 176.929 175.900 0.269 0.000 1.179 86 Y CA -0.230 57.991 58.100 0.202 0.000 1.230 86 Y CB -0.430 38.161 38.460 0.218 0.000 1.146 86 Y HN -0.132 nan 8.280 nan 0.000 0.526 87 Q N 0.416 120.475 119.800 0.431 0.000 2.480 87 Q HA -0.220 4.120 4.340 -0.001 0.000 0.265 87 Q C 0.125 176.204 176.000 0.130 0.000 1.072 87 Q CA 1.353 57.307 55.803 0.252 0.000 1.018 87 Q CB -1.589 27.230 28.738 0.136 0.000 1.433 87 Q HN 0.444 nan 8.270 nan 0.000 0.513 88 T N -2.141 112.416 114.554 0.006 0.000 3.410 88 T HA 0.525 4.875 4.350 -0.001 0.000 0.328 88 T C -2.494 171.807 174.700 -0.664 0.000 1.567 88 T CA -1.590 60.370 62.100 -0.234 0.000 1.626 88 T CB 1.031 69.874 68.868 -0.042 0.000 0.939 88 T HN -0.048 nan 8.240 nan 0.000 0.656 89 P HA 0.215 nan 4.420 nan 0.000 0.271 89 P C -0.191 176.986 177.300 -0.205 0.000 1.218 89 P CA -0.162 62.677 63.100 -0.435 0.000 0.780 89 P CB 0.796 32.404 31.700 -0.154 0.000 0.901 90 E N 2.447 122.571 120.200 -0.127 0.000 1.775 90 E HA 0.212 4.562 4.350 -0.001 0.000 0.266 90 E C -0.949 175.629 176.600 -0.037 0.000 1.191 90 E CA -0.313 56.044 56.400 -0.071 0.000 1.048 90 E CB -0.695 28.975 29.700 -0.050 0.000 1.081 90 E HN 0.344 nan 8.360 nan 0.000 0.434 91 L N 5.672 126.874 121.223 -0.035 0.000 2.343 91 L HA 0.498 4.837 4.340 -0.001 0.000 0.278 91 L C -1.639 175.229 176.870 -0.005 0.000 0.996 91 L CA -0.619 54.213 54.840 -0.013 0.000 0.831 91 L CB 0.764 42.815 42.059 -0.012 0.000 1.232 91 L HN 0.443 nan 8.230 nan 0.000 0.413 92 L N 5.619 126.845 121.223 0.005 0.000 2.436 92 L HA 0.608 4.948 4.340 -0.001 0.000 0.268 92 L C -1.005 175.875 176.870 0.015 0.000 0.974 92 L CA -0.863 53.982 54.840 0.009 0.000 0.826 92 L CB 2.340 44.405 42.059 0.010 0.000 1.291 92 L HN 0.249 nan 8.230 nan 0.000 0.406 93 V N 4.276 124.200 119.914 0.016 0.000 2.417 93 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 93 V C -0.114 175.993 176.094 0.022 0.000 1.024 93 V CA -0.423 61.890 62.300 0.021 0.000 0.861 93 V CB 1.869 33.703 31.823 0.019 0.000 0.985 93 V HN 0.489 nan 8.190 nan 0.000 0.436 94 L N 7.548 128.787 121.223 0.027 0.000 2.296 94 L HA 0.534 4.873 4.340 -0.001 0.000 0.286 94 L C -2.181 174.708 176.870 0.032 0.000 1.023 94 L CA -1.736 53.121 54.840 0.028 0.000 0.812 94 L CB 2.202 44.279 42.059 0.030 0.000 1.223 94 L HN 0.430 nan 8.230 nan 0.000 0.421 95 P HA 0.124 nan 4.420 nan 0.000 0.275 95 P C -0.794 176.532 177.300 0.043 0.000 1.227 95 P CA -0.245 62.876 63.100 0.035 0.000 0.781 95 P CB 1.636 33.354 31.700 0.030 0.000 0.906 96 V N 2.951 122.896 119.914 0.052 0.000 2.398 96 V HA 0.172 4.292 4.120 -0.001 0.000 0.286 96 V C 1.471 177.610 176.094 0.075 0.000 1.026 96 V CA 0.123 62.462 62.300 0.065 0.000 0.868 96 V CB 1.079 32.946 31.823 0.073 0.000 0.982 96 V HN 0.621 nan 8.190 nan 0.000 0.443 97 T N 2.617 117.224 114.554 0.088 0.000 3.040 97 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 97 T C 0.126 174.940 174.700 0.190 0.000 1.064 97 T CA 0.880 63.040 62.100 0.101 0.000 1.110 97 T CB -0.089 68.821 68.868 0.070 0.000 0.921 97 T HN 0.826 nan 8.240 nan 0.000 0.480 98 H N -2.141 116.954 119.070 0.040 0.000 2.865 98 H HA 0.581 5.136 4.556 -0.001 0.000 0.265 98 H C -0.260 175.104 175.328 0.059 0.000 1.477 98 H CA 0.144 56.219 56.048 0.046 0.000 1.157 98 H CB 0.908 30.691 29.762 0.035 0.000 1.858 98 H HN 0.270 nan 8.280 nan 0.000 0.594 99 G N -0.025 108.552 108.800 -0.371 0.000 2.336 99 G HA2 0.195 4.154 3.960 -0.001 0.000 0.286 99 G HA3 0.195 4.154 3.960 -0.001 0.000 0.286 99 G C -1.466 173.290 174.900 -0.240 0.000 1.269 99 G CA -0.448 44.552 45.100 -0.166 0.000 0.873 99 G HN 0.689 nan 8.290 nan 0.000 0.494 100 D N -0.167 120.197 120.400 -0.059 0.000 2.434 100 D HA 0.435 5.075 4.640 -0.001 0.000 0.252 100 D C 1.730 178.037 176.300 0.012 0.000 1.185 100 D CA 0.859 54.855 54.000 -0.007 0.000 0.886 100 D CB 0.940 41.775 40.800 0.059 0.000 1.148 100 D HN 0.275 nan 8.370 nan 0.000 0.483 101 T N 2.638 117.177 114.554 -0.025 0.000 2.788 101 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 101 T C 1.064 175.794 174.700 0.049 0.000 1.044 101 T CA 0.998 63.097 62.100 -0.001 0.000 1.139 101 T CB -0.038 68.835 68.868 0.009 0.000 0.867 101 T HN 0.502 nan 8.240 nan 0.000 0.454 102 D N -0.099 120.345 120.400 0.073 0.000 2.149 102 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 102 D C 1.779 178.170 176.300 0.152 0.000 0.972 102 D CA 0.827 54.882 54.000 0.092 0.000 0.835 102 D CB -0.276 40.566 40.800 0.071 0.000 0.966 102 D HN 0.449 nan 8.370 nan 0.000 0.476 103 Y N 1.419 121.755 120.300 0.061 0.000 2.181 103 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 103 Y C 2.331 178.347 175.900 0.193 0.000 1.146 103 Y CA 1.064 59.241 58.100 0.128 0.000 1.164 103 Y CB -0.231 38.273 38.460 0.073 0.000 0.982 103 Y HN -0.151 nan 8.280 nan 0.000 0.515 104 L N -0.655 120.617 121.223 0.082 0.000 2.083 104 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 104 L C 2.612 179.451 176.870 -0.052 0.000 1.083 104 L CA 1.739 56.565 54.840 -0.024 0.000 0.752 104 L CB -0.611 41.462 42.059 0.023 0.000 0.899 104 L HN 0.142 nan 8.230 nan 0.000 0.433 105 S N -1.452 114.252 115.700 0.007 0.000 2.359 105 S HA -0.286 4.184 4.470 -0.001 0.000 0.224 105 S C 1.536 176.140 174.600 0.007 0.000 1.035 105 S CA 1.736 59.943 58.200 0.012 0.000 1.018 105 S CB -0.583 62.645 63.200 0.047 0.000 0.876 105 S HN 0.644 nan 8.310 nan 0.000 0.448 106 W N 2.247 123.451 121.300 -0.159 0.000 2.363 106 W HA -0.038 4.622 4.660 0.000 0.000 0.296 106 W C 1.670 178.047 176.519 -0.238 0.000 1.212 106 W CA 0.907 58.143 57.345 -0.181 0.000 1.260 106 W CB -0.434 28.919 29.460 -0.179 0.000 1.131 106 W HN 0.180 nan 8.180 nan 0.000 0.530 107 L N 0.797 121.750 121.223 -0.450 0.000 2.042 107 L HA -0.305 4.034 4.340 -0.001 0.000 0.210 107 L C 2.620 179.226 176.870 -0.440 0.000 1.076 107 L CA 2.096 56.585 54.840 -0.585 0.000 0.749 107 L CB -1.083 40.764 42.059 -0.353 0.000 0.893 107 L HN 0.249 nan 8.230 nan 0.000 0.432 108 N N 0.265 118.807 118.700 -0.265 0.000 2.300 108 N HA -0.122 4.617 4.740 -0.001 0.000 0.179 108 N C 1.793 177.187 175.510 -0.194 0.000 1.016 108 N CA 1.037 53.985 53.050 -0.171 0.000 0.876 108 N CB 0.205 38.643 38.487 -0.083 0.000 0.979 108 N HN 0.263 nan 8.380 nan 0.000 0.432 109 A N 0.292 122.977 122.820 -0.224 0.000 2.139 109 A HA -0.065 4.255 4.320 -0.001 0.000 0.221 109 A C 1.569 178.987 177.584 -0.277 0.000 1.159 109 A CA 0.827 52.742 52.037 -0.202 0.000 0.662 109 A CB -0.541 18.377 19.000 -0.136 0.000 0.796 109 A HN 0.290 nan 8.150 nan 0.000 0.463 110 S N -0.110 115.334 115.700 -0.428 0.000 4.139 110 S HA 0.584 5.054 4.470 -0.001 0.000 0.215 110 S C -0.407 174.025 174.600 -0.280 0.000 1.390 110 S CA 0.013 58.007 58.200 -0.343 0.000 0.885 110 S CB -1.105 61.862 63.200 -0.389 0.000 1.560 110 S HN 0.434 nan 8.310 nan 0.000 0.449 111 L N 0.000 121.124 121.223 -0.166 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 111 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 111 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502