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 3aa9_1_B DATA FIRST_RESID 9 DATA SEQUENCE TASVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYVVQMILKT 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 0.000 174.704 174.700 0.006 0.000 1.109 9 T CA 0.000 62.104 62.100 0.007 0.000 1.349 9 T CB 0.000 68.881 68.868 0.022 0.000 0.612 10 A N 3.269 126.097 122.820 0.012 0.000 2.531 10 A HA 0.593 4.911 4.320 -0.003 0.000 0.236 10 A C 0.744 178.340 177.584 0.019 0.000 1.062 10 A CA 0.176 52.222 52.037 0.015 0.000 0.760 10 A CB -0.023 18.990 19.000 0.021 0.000 0.995 10 A HN 0.892 nan 8.150 nan 0.000 0.501 11 S N -0.620 115.093 115.700 0.021 0.000 2.672 11 S HA 0.646 5.114 4.470 -0.003 0.000 0.276 11 S C 0.074 174.697 174.600 0.039 0.000 1.207 11 S CA 0.054 58.270 58.200 0.025 0.000 1.002 11 S CB 1.318 64.539 63.200 0.035 0.000 0.998 11 S HN 1.607 nan 8.310 nan 0.000 0.542 12 V N -1.221 118.717 119.914 0.040 0.000 3.147 12 V HA 0.816 4.935 4.120 -0.003 0.000 0.306 12 V C -1.148 174.976 176.094 0.050 0.000 1.209 12 V CA -0.856 61.471 62.300 0.045 0.000 1.023 12 V CB 1.589 33.435 31.823 0.039 0.000 1.059 12 V HN 0.523 nan 8.190 nan 0.000 0.435 13 V N 1.950 121.895 119.914 0.051 0.000 2.555 13 V HA 0.677 4.795 4.120 -0.003 0.000 0.302 13 V C -0.340 175.781 176.094 0.045 0.000 1.038 13 V CA -0.495 61.838 62.300 0.055 0.000 0.887 13 V CB 1.817 33.674 31.823 0.058 0.000 0.991 13 V HN 0.811 nan 8.190 nan 0.000 0.434 14 V N 6.112 126.054 119.914 0.045 0.000 2.448 14 V HA 0.482 4.601 4.120 -0.003 0.000 0.295 14 V C -0.244 175.876 176.094 0.042 0.000 1.025 14 V CA -0.539 61.785 62.300 0.041 0.000 0.859 14 V CB 1.698 33.545 31.823 0.041 0.000 0.988 14 V HN 0.616 nan 8.190 nan 0.000 0.431 15 L N 4.515 125.760 121.223 0.037 0.000 2.289 15 L HA 0.661 5.000 4.340 -0.003 0.000 0.285 15 L C -0.309 176.584 176.870 0.039 0.000 1.049 15 L CA -0.163 54.700 54.840 0.038 0.000 0.804 15 L CB 1.474 43.552 42.059 0.031 0.000 1.195 15 L HN 0.727 nan 8.230 nan 0.000 0.428 16 C N 1.934 121.267 119.300 0.054 0.000 2.782 16 C HA 0.649 5.107 4.460 -0.003 0.000 0.328 16 C C -0.023 175.026 174.990 0.099 0.000 1.145 16 C CA -0.194 58.867 59.018 0.072 0.000 1.358 16 C CB 1.872 29.671 27.740 0.098 0.000 1.841 16 C HN 0.867 nan 8.230 nan 0.000 0.477 17 T N 4.370 118.997 114.554 0.121 0.000 2.771 17 T HA 0.719 5.067 4.350 -0.003 0.000 0.281 17 T C -0.022 174.853 174.700 0.292 0.000 0.982 17 T CA -0.171 62.021 62.100 0.153 0.000 0.978 17 T CB 1.402 70.331 68.868 0.102 0.000 0.930 17 T HN 1.094 nan 8.240 nan 0.000 0.447 18 A N 4.596 127.544 122.820 0.214 0.000 2.337 18 A HA 0.777 5.095 4.320 -0.003 0.000 0.331 18 A C -1.588 176.079 177.584 0.138 0.000 1.137 18 A CA -1.950 50.177 52.037 0.150 0.000 0.807 18 A CB 1.118 20.126 19.000 0.013 0.000 1.250 18 A HN 0.530 nan 8.150 nan 0.000 0.468 19 P HA -0.048 nan 4.420 nan 0.000 0.217 19 P C -0.222 177.101 177.300 0.038 0.000 1.151 19 P CA 1.727 64.862 63.100 0.059 0.000 0.828 19 P CB -0.050 31.492 31.700 -0.264 0.000 0.788 20 D N -2.877 117.509 120.400 -0.022 0.000 2.759 20 D HA 0.095 4.734 4.640 -0.003 0.000 0.321 20 D C 0.912 177.198 176.300 -0.023 0.000 1.267 20 D CA -0.814 53.181 54.000 -0.008 0.000 0.933 20 D CB 0.311 41.097 40.800 -0.024 0.000 1.431 20 D HN -0.162 nan 8.370 nan 0.000 0.504 21 E N -0.259 119.930 120.200 -0.019 0.000 2.028 21 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 21 E C 1.997 178.576 176.600 -0.035 0.000 0.988 21 E CA 1.371 57.758 56.400 -0.021 0.000 0.799 21 E CB -0.344 29.344 29.700 -0.019 0.000 0.755 21 E HN 0.474 nan 8.360 nan 0.000 0.447 22 A N 0.318 123.112 122.820 -0.043 0.000 1.917 22 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 22 A C 2.408 179.950 177.584 -0.070 0.000 1.182 22 A CA 2.327 54.333 52.037 -0.051 0.000 0.633 22 A CB -1.131 17.839 19.000 -0.051 0.000 0.819 22 A HN 0.394 nan 8.150 nan 0.000 0.448 23 T N 0.099 114.596 114.554 -0.095 0.000 2.737 23 T HA 0.039 4.387 4.350 -0.003 0.000 0.265 23 T C 2.281 176.912 174.700 -0.116 0.000 1.038 23 T CA 1.588 63.603 62.100 -0.140 0.000 1.144 23 T CB -0.536 68.198 68.868 -0.223 0.000 0.866 23 T HN 0.623 nan 8.240 nan 0.000 0.434 24 A N 1.272 124.044 122.820 -0.079 0.000 1.908 24 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 24 A C 2.284 179.848 177.584 -0.033 0.000 1.181 24 A CA 2.058 54.072 52.037 -0.039 0.000 0.627 24 A CB -0.805 18.190 19.000 -0.010 0.000 0.818 24 A HN 0.423 nan 8.150 nan 0.000 0.445 25 Q N -0.072 119.707 119.800 -0.036 0.000 2.124 25 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 25 Q C 1.646 177.619 176.000 -0.044 0.000 0.977 25 Q CA 2.170 57.954 55.803 -0.032 0.000 0.850 25 Q CB -0.386 28.334 28.738 -0.030 0.000 0.901 25 Q HN 0.704 nan 8.270 nan 0.000 0.429 26 D N -1.053 119.310 120.400 -0.062 0.000 2.103 26 D HA -0.106 4.532 4.640 -0.003 0.000 0.199 26 D C 1.727 177.972 176.300 -0.092 0.000 0.978 26 D CA 1.043 54.995 54.000 -0.080 0.000 0.829 26 D CB -0.069 40.677 40.800 -0.090 0.000 0.981 26 D HN 0.337 nan 8.370 nan 0.000 0.464 27 L N 0.114 121.293 121.223 -0.074 0.000 2.046 27 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 27 L C 2.625 179.477 176.870 -0.029 0.000 1.077 27 L CA 1.183 55.996 54.840 -0.045 0.000 0.747 27 L CB -0.621 41.435 42.059 -0.006 0.000 0.896 27 L HN 0.092 nan 8.230 nan 0.000 0.432 28 A N 0.175 122.984 122.820 -0.019 0.000 1.858 28 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 28 A C 2.549 180.123 177.584 -0.017 0.000 1.190 28 A CA 1.808 53.842 52.037 -0.005 0.000 0.617 28 A CB -0.865 18.138 19.000 0.005 0.000 0.827 28 A HN 0.388 nan 8.150 nan 0.000 0.443 29 A N -0.566 122.236 122.820 -0.031 0.000 1.940 29 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 29 A C 2.069 179.622 177.584 -0.052 0.000 1.176 29 A CA 2.470 54.486 52.037 -0.034 0.000 0.631 29 A CB -0.420 18.556 19.000 -0.040 0.000 0.814 29 A HN 0.448 nan 8.150 nan 0.000 0.446 30 K N 0.007 120.355 120.400 -0.085 0.000 1.985 30 K HA -0.124 4.194 4.320 -0.003 0.000 0.210 30 K C 1.889 178.453 176.600 -0.061 0.000 1.047 30 K CA 2.020 58.230 56.287 -0.127 0.000 0.932 30 K CB -0.751 31.596 32.500 -0.256 0.000 0.716 30 K HN 0.483 nan 8.250 nan 0.000 0.439 31 V N -0.974 118.924 119.914 -0.026 0.000 2.759 31 V HA -0.073 4.045 4.120 -0.003 0.000 0.256 31 V C 1.976 178.067 176.094 -0.005 0.000 1.080 31 V CA 1.377 63.681 62.300 0.007 0.000 1.101 31 V CB -0.576 31.264 31.823 0.027 0.000 0.698 31 V HN 0.188 nan 8.190 nan 0.000 0.477 32 L N 0.432 121.647 121.223 -0.014 0.000 2.162 32 L HA 0.151 4.489 4.340 -0.003 0.000 0.205 32 L C 2.972 179.829 176.870 -0.022 0.000 1.086 32 L CA 1.259 56.087 54.840 -0.019 0.000 0.778 32 L CB -0.721 41.336 42.059 -0.005 0.000 0.928 32 L HN 0.378 nan 8.230 nan 0.000 0.446 33 A N -0.380 122.428 122.820 -0.021 0.000 1.930 33 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 33 A C 2.066 179.643 177.584 -0.013 0.000 1.175 33 A CA 1.258 53.284 52.037 -0.020 0.000 0.627 33 A CB -0.256 18.729 19.000 -0.026 0.000 0.815 33 A HN 0.296 nan 8.150 nan 0.000 0.443 34 E N -0.871 119.326 120.200 -0.005 0.000 2.482 34 E HA -0.029 4.320 4.350 -0.003 0.000 0.196 34 E C -0.169 176.440 176.600 0.015 0.000 1.047 34 E CA 0.462 56.869 56.400 0.013 0.000 0.869 34 E CB -0.006 29.714 29.700 0.033 0.000 0.836 34 E HN 0.418 nan 8.360 nan 0.000 0.520 35 K N -0.772 119.623 120.400 -0.009 0.000 3.117 35 K HA -0.164 4.154 4.320 -0.003 0.000 0.269 35 K C 0.534 177.126 176.600 -0.014 0.000 1.098 35 K CA 0.260 56.527 56.287 -0.033 0.000 0.785 35 K CB -2.053 30.433 32.500 -0.023 0.000 1.242 35 K HN 0.157 nan 8.250 nan 0.000 0.491 36 L N -1.592 119.634 121.223 0.005 0.000 2.607 36 L HA 0.376 4.715 4.340 -0.003 0.000 0.228 36 L C 0.607 177.440 176.870 -0.062 0.000 1.123 36 L CA 0.342 55.213 54.840 0.053 0.000 0.890 36 L CB 0.330 42.439 42.059 0.085 0.000 1.103 36 L HN 0.330 nan 8.230 nan 0.000 0.468 37 A N -1.202 121.553 122.820 -0.108 0.000 2.574 37 A HA 0.713 5.031 4.320 -0.003 0.000 0.297 37 A C 0.248 177.745 177.584 -0.145 0.000 1.062 37 A CA 0.080 52.047 52.037 -0.115 0.000 0.686 37 A CB 1.243 20.224 19.000 -0.032 0.000 1.285 37 A HN -0.013 nan 8.150 nan 0.000 0.403 38 A N 0.075 122.792 122.820 -0.172 0.000 1.975 38 A HA 0.418 4.737 4.320 -0.003 0.000 0.215 38 A C 1.084 178.665 177.584 -0.005 0.000 1.170 38 A CA 1.633 53.524 52.037 -0.243 0.000 0.656 38 A CB -0.865 17.878 19.000 -0.428 0.000 0.821 38 A HN 2.371 nan 8.150 nan 0.000 0.449 39 C N -4.744 114.614 119.300 0.097 0.000 3.312 39 C HA 0.834 5.292 4.460 -0.003 0.000 0.332 39 C C -0.550 174.509 174.990 0.115 0.000 1.340 39 C CA -0.603 58.519 59.018 0.174 0.000 1.265 39 C CB 1.017 28.953 27.740 0.326 0.000 1.563 39 C HN 1.251 nan 8.230 nan 0.000 0.471 40 A N 0.909 123.788 122.820 0.098 0.000 2.427 40 A HA 0.845 5.163 4.320 -0.003 0.000 0.298 40 A C -0.535 177.087 177.584 0.063 0.000 1.036 40 A CA -0.102 51.978 52.037 0.071 0.000 0.701 40 A CB 1.388 20.418 19.000 0.050 0.000 1.250 40 A HN 1.081 nan 8.150 nan 0.000 0.412 41 T N 2.997 117.585 114.554 0.057 0.000 2.794 41 T HA 0.614 4.962 4.350 -0.003 0.000 0.280 41 T C -0.394 174.329 174.700 0.038 0.000 0.987 41 T CA -0.169 61.958 62.100 0.044 0.000 0.993 41 T CB 0.528 69.420 68.868 0.041 0.000 0.939 41 T HN 0.463 nan 8.240 nan 0.000 0.449 42 L N 4.169 125.410 121.223 0.031 0.000 2.341 42 L HA 0.641 4.980 4.340 -0.003 0.000 0.278 42 L C -0.545 176.341 176.870 0.026 0.000 1.005 42 L CA -0.891 53.967 54.840 0.029 0.000 0.818 42 L CB 1.555 43.627 42.059 0.022 0.000 1.259 42 L HN 0.546 nan 8.230 nan 0.000 0.418 43 I N 3.679 124.268 120.570 0.032 0.000 2.521 43 I HA 0.334 4.502 4.170 -0.003 0.000 0.277 43 I C -2.410 173.730 176.117 0.038 0.000 1.054 43 I CA -1.580 59.739 61.300 0.031 0.000 1.117 43 I CB 1.585 39.605 38.000 0.033 0.000 1.217 43 I HN 0.307 nan 8.210 nan 0.000 0.469 44 P HA 0.298 nan 4.420 nan 0.000 0.279 44 P C 0.930 178.255 177.300 0.042 0.000 1.282 44 P CA 0.202 63.324 63.100 0.035 0.000 0.788 44 P CB 0.747 32.456 31.700 0.015 0.000 1.139 45 G N -1.899 106.931 108.800 0.050 0.000 2.162 45 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.260 45 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.260 45 G C 0.392 175.369 174.900 0.127 0.000 0.976 45 G CA 0.095 45.232 45.100 0.062 0.000 0.655 45 G HN 0.790 nan 8.290 nan 0.000 0.533 46 A N -0.560 122.339 122.820 0.132 0.000 2.286 46 A HA 0.806 5.124 4.320 -0.003 0.000 0.286 46 A C 0.410 178.091 177.584 0.161 0.000 1.097 46 A CA 0.783 52.896 52.037 0.126 0.000 0.821 46 A CB 0.906 19.962 19.000 0.093 0.000 1.076 46 A HN 0.716 nan 8.150 nan 0.000 0.490 47 T N 1.231 115.840 114.554 0.092 0.000 2.809 47 T HA 0.481 4.829 4.350 -0.003 0.000 0.284 47 T C -0.320 174.389 174.700 0.015 0.000 0.992 47 T CA -0.187 61.921 62.100 0.013 0.000 0.957 47 T CB 1.138 69.973 68.868 -0.055 0.000 0.942 47 T HN 0.718 nan 8.240 nan 0.000 0.439 48 S N 3.424 119.139 115.700 0.025 0.000 2.462 48 S HA 0.746 5.214 4.470 -0.003 0.000 0.294 48 S C -0.960 173.681 174.600 0.067 0.000 1.144 48 S CA -0.691 57.560 58.200 0.084 0.000 1.088 48 S CB 0.004 63.289 63.200 0.141 0.000 1.009 48 S HN 0.427 nan 8.310 nan 0.000 0.484 49 L N 5.618 126.885 121.223 0.072 0.000 2.362 49 L HA 0.759 5.098 4.340 -0.003 0.000 0.271 49 L C -0.832 176.096 176.870 0.096 0.000 1.002 49 L CA -0.615 54.193 54.840 -0.052 0.000 0.818 49 L CB 1.605 43.618 42.059 -0.077 0.000 1.298 49 L HN 0.807 nan 8.230 nan 0.000 0.420 50 Y N -0.216 120.052 120.300 -0.053 0.000 2.687 50 Y HA 0.567 5.118 4.550 0.002 0.000 0.338 50 Y C -1.823 174.085 175.900 0.013 0.000 1.189 50 Y CA -1.585 56.529 58.100 0.024 0.000 1.097 50 Y CB 0.526 38.995 38.460 0.015 0.000 1.342 50 Y HN 0.367 nan 8.280 nan 0.000 0.461 51 Y N 2.216 122.647 120.300 0.217 0.000 2.310 51 Y HA 0.401 4.948 4.550 -0.004 0.000 0.326 51 Y C -0.422 175.726 175.900 0.414 0.000 1.151 51 Y CA -0.298 57.911 58.100 0.183 0.000 1.195 51 Y CB 1.352 39.883 38.460 0.119 0.000 1.210 51 Y HN 0.763 nan 8.280 nan 0.000 0.483 52 W N 4.837 126.248 121.300 0.186 0.000 3.439 52 W HA 0.206 4.862 4.660 -0.005 0.000 0.323 52 W C -0.778 175.804 176.519 0.105 0.000 1.174 52 W CA -0.792 56.651 57.345 0.163 0.000 1.224 52 W CB 1.657 31.228 29.460 0.185 0.000 1.348 52 W HN 0.664 nan 8.180 nan 0.000 0.498 53 E N 2.407 122.284 120.200 -0.538 0.000 2.971 53 E HA -0.223 4.126 4.350 -0.003 0.000 0.278 53 E C 0.869 177.400 176.600 -0.115 0.000 1.009 53 E CA 1.915 58.077 56.400 -0.397 0.000 0.862 53 E CB -1.600 27.917 29.700 -0.306 0.000 1.436 53 E HN 1.164 nan 8.360 nan 0.000 0.434 54 G N -0.385 108.422 108.800 0.011 0.000 2.176 54 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.253 54 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.253 54 G C 0.210 175.282 174.900 0.287 0.000 0.979 54 G CA 0.875 46.053 45.100 0.128 0.000 0.641 54 G HN 0.309 nan 8.290 nan 0.000 0.530 55 K N -0.701 119.814 120.400 0.192 0.000 2.267 55 K HA 0.692 5.010 4.320 -0.003 0.000 0.246 55 K C -0.517 175.858 176.600 -0.374 0.000 0.954 55 K CA -1.219 55.072 56.287 0.007 0.000 0.824 55 K CB 2.182 34.667 32.500 -0.025 0.000 1.167 55 K HN 0.085 nan 8.250 nan 0.000 0.431 56 L N 2.762 123.589 121.223 -0.659 0.000 2.369 56 L HA 0.106 4.445 4.340 -0.003 0.000 0.279 56 L C -0.512 176.056 176.870 -0.503 0.000 1.108 56 L CA 0.625 54.955 54.840 -0.851 0.000 0.852 56 L CB 0.130 41.786 42.059 -0.672 0.000 1.169 56 L HN 0.431 nan 8.230 nan 0.000 0.452 57 E N 4.796 124.637 120.200 -0.598 0.000 2.204 57 E HA 0.319 4.668 4.350 -0.003 0.000 0.276 57 E C -1.050 175.170 176.600 -0.633 0.000 0.974 57 E CA -0.332 55.689 56.400 -0.631 0.000 0.815 57 E CB 1.725 30.845 29.700 -0.966 0.000 1.119 57 E HN 0.575 nan 8.360 nan 0.000 0.393 58 Q N 2.024 121.578 119.800 -0.409 0.000 2.275 58 Q HA 0.341 4.680 4.340 -0.003 0.000 0.266 58 Q C -1.434 174.407 176.000 -0.266 0.000 1.002 58 Q CA -0.446 55.166 55.803 -0.317 0.000 0.761 58 Q CB 1.526 30.101 28.738 -0.271 0.000 1.255 58 Q HN 0.364 nan 8.270 nan 0.000 0.446 59 E N 1.887 121.970 120.200 -0.195 0.000 2.317 59 E HA 0.358 4.706 4.350 -0.003 0.000 0.270 59 E C -1.798 174.719 176.600 -0.138 0.000 0.885 59 E CA -0.538 55.792 56.400 -0.117 0.000 0.760 59 E CB 1.185 30.930 29.700 0.075 0.000 1.227 59 E HN 0.436 nan 8.360 nan 0.000 0.434 60 Y N 1.949 122.287 120.300 0.062 0.000 2.359 60 Y HA 0.376 4.925 4.550 -0.003 0.000 0.334 60 Y C 0.340 176.286 175.900 0.077 0.000 1.058 60 Y CA -0.212 57.921 58.100 0.056 0.000 1.244 60 Y CB 0.789 39.272 38.460 0.039 0.000 1.187 60 Y HN 0.307 nan 8.280 nan 0.000 0.510 61 V N 0.962 121.010 119.914 0.224 0.000 3.160 61 V HA 0.817 4.935 4.120 -0.003 0.000 0.310 61 V C -1.258 174.916 176.094 0.133 0.000 1.181 61 V CA -1.137 61.265 62.300 0.170 0.000 1.047 61 V CB 1.970 33.886 31.823 0.155 0.000 1.068 61 V HN 0.280 nan 8.190 nan 0.000 0.441 62 V N 2.075 122.053 119.914 0.107 0.000 2.357 62 V HA 0.484 4.603 4.120 -0.003 0.000 0.284 62 V C -0.219 175.922 176.094 0.078 0.000 1.018 62 V CA -0.263 62.083 62.300 0.077 0.000 0.841 62 V CB 1.162 33.015 31.823 0.051 0.000 0.991 62 V HN 1.059 nan 8.190 nan 0.000 0.437 63 Q N 5.121 124.962 119.800 0.069 0.000 2.288 63 Q HA 0.497 4.835 4.340 -0.003 0.000 0.258 63 Q C -0.693 175.342 176.000 0.057 0.000 0.957 63 Q CA 0.502 56.343 55.803 0.064 0.000 0.919 63 Q CB 1.015 29.786 28.738 0.056 0.000 1.185 63 Q HN 0.706 nan 8.270 nan 0.000 0.408 64 M N 4.334 123.971 119.600 0.062 0.000 2.472 64 M HA 0.541 5.019 4.480 -0.003 0.000 0.331 64 M C -0.705 175.628 176.300 0.054 0.000 1.170 64 M CA -0.617 54.717 55.300 0.057 0.000 1.009 64 M CB 1.591 34.230 32.600 0.065 0.000 1.672 64 M HN 0.529 nan 8.290 nan 0.000 0.453 65 I N 3.864 124.465 120.570 0.052 0.000 2.503 65 I HA 0.349 4.517 4.170 -0.003 0.000 0.282 65 I C -1.487 174.666 176.117 0.059 0.000 1.059 65 I CA -0.549 60.783 61.300 0.052 0.000 1.081 65 I CB 1.433 39.462 38.000 0.049 0.000 1.210 65 I HN 0.488 nan 8.210 nan 0.000 0.450 66 L N 6.167 127.424 121.223 0.057 0.000 2.325 66 L HA 0.540 4.879 4.340 -0.003 0.000 0.278 66 L C -0.307 176.599 176.870 0.060 0.000 1.023 66 L CA -0.612 54.262 54.840 0.057 0.000 0.811 66 L CB 1.188 43.274 42.059 0.046 0.000 1.249 66 L HN 0.313 nan 8.230 nan 0.000 0.431 67 K N 1.039 121.480 120.400 0.068 0.000 2.206 67 K HA 0.811 5.130 4.320 -0.003 0.000 0.264 67 K C -0.249 176.351 176.600 0.000 0.000 0.967 67 K CA -0.394 55.935 56.287 0.070 0.000 0.844 67 K CB 1.935 34.526 32.500 0.152 0.000 1.099 67 K HN 0.647 nan 8.250 nan 0.000 0.441 68 T N -0.344 114.197 114.554 -0.022 0.000 2.637 68 T HA 0.565 4.914 4.350 -0.003 0.000 0.303 68 T C -1.241 173.418 174.700 -0.067 0.000 1.288 68 T CA -0.486 61.553 62.100 -0.102 0.000 1.040 68 T CB 0.682 69.501 68.868 -0.081 0.000 1.644 68 T HN 0.653 nan 8.240 nan 0.000 0.480 69 T N -0.363 114.154 114.554 -0.062 0.000 2.932 69 T HA 0.530 4.878 4.350 -0.003 0.000 0.289 69 T C 1.772 176.531 174.700 0.099 0.000 1.039 69 T CA -0.023 62.095 62.100 0.031 0.000 1.024 69 T CB 1.018 69.922 68.868 0.061 0.000 1.090 69 T HN 0.886 nan 8.240 nan 0.000 0.496 70 V N -0.023 119.933 119.914 0.070 0.000 2.380 70 V HA -0.180 3.939 4.120 -0.003 0.000 0.251 70 V C 2.599 178.730 176.094 0.062 0.000 1.063 70 V CA 2.212 64.546 62.300 0.057 0.000 1.055 70 V CB -2.055 29.788 31.823 0.035 0.000 0.657 70 V HN 1.051 nan 8.190 nan 0.000 0.455 71 S N -0.161 115.582 115.700 0.072 0.000 2.507 71 S HA -0.173 4.296 4.470 -0.003 0.000 0.235 71 S C 1.552 176.100 174.600 -0.087 0.000 0.988 71 S CA 1.514 59.707 58.200 -0.012 0.000 0.944 71 S CB -0.766 62.401 63.200 -0.056 0.000 0.762 71 S HN 0.812 nan 8.310 nan 0.000 0.526 72 H N 1.348 120.408 119.070 -0.017 0.000 2.750 72 H HA 0.191 4.745 4.556 -0.004 0.000 0.263 72 H C 2.271 177.595 175.328 -0.006 0.000 0.964 72 H CA 0.661 56.700 56.048 -0.015 0.000 1.205 72 H CB -0.140 29.608 29.762 -0.023 0.000 1.454 72 H HN 0.666 nan 8.280 nan 0.000 0.503 73 Q N 0.850 120.717 119.800 0.112 0.000 2.133 73 Q HA -0.319 4.019 4.340 -0.003 0.000 0.208 73 Q C 1.960 177.987 176.000 0.045 0.000 0.991 73 Q CA 2.022 57.865 55.803 0.067 0.000 0.867 73 Q CB -0.189 28.577 28.738 0.047 0.000 0.911 73 Q HN 0.548 nan 8.270 nan 0.000 0.417 74 Q N 0.688 120.505 119.800 0.027 0.000 1.993 74 Q HA -0.192 4.146 4.340 -0.003 0.000 0.202 74 Q C 2.242 178.252 176.000 0.018 0.000 0.984 74 Q CA 1.659 57.469 55.803 0.013 0.000 0.837 74 Q CB -0.284 28.452 28.738 -0.004 0.000 0.902 74 Q HN 0.531 nan 8.270 nan 0.000 0.423 75 A N 0.827 123.657 122.820 0.018 0.000 1.883 75 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 75 A C 2.018 179.633 177.584 0.052 0.000 1.186 75 A CA 1.507 53.560 52.037 0.026 0.000 0.624 75 A CB -0.921 18.089 19.000 0.017 0.000 0.822 75 A HN 0.500 nan 8.150 nan 0.000 0.444 76 L N -0.772 120.495 121.223 0.073 0.000 2.012 76 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 76 L C 2.198 179.105 176.870 0.061 0.000 1.073 76 L CA 1.880 56.763 54.840 0.072 0.000 0.748 76 L CB -0.629 41.472 42.059 0.071 0.000 0.891 76 L HN 0.266 nan 8.230 nan 0.000 0.431 77 L N -0.200 121.052 121.223 0.047 0.000 2.042 77 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 77 L C 2.556 179.446 176.870 0.032 0.000 1.076 77 L CA 1.747 56.608 54.840 0.036 0.000 0.749 77 L CB -0.937 41.135 42.059 0.022 0.000 0.893 77 L HN 0.395 nan 8.230 nan 0.000 0.432 78 E N -1.783 118.432 120.200 0.026 0.000 2.077 78 E HA -0.265 4.084 4.350 -0.003 0.000 0.193 78 E C 2.381 178.993 176.600 0.021 0.000 0.989 78 E CA 1.465 57.873 56.400 0.013 0.000 0.800 78 E CB -0.317 29.386 29.700 0.004 0.000 0.746 78 E HN 0.579 nan 8.360 nan 0.000 0.452 79 C N 0.686 120.019 119.300 0.055 0.000 2.436 79 C HA -0.122 4.336 4.460 -0.003 0.000 0.277 79 C C 2.563 177.653 174.990 0.167 0.000 1.241 79 C CA 0.695 59.782 59.018 0.114 0.000 1.721 79 C CB -1.007 26.819 27.740 0.143 0.000 2.043 79 C HN 0.372 nan 8.230 nan 0.000 0.472 80 L N 0.706 122.010 121.223 0.135 0.000 2.046 80 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 80 L C 2.764 179.733 176.870 0.165 0.000 1.077 80 L CA 2.073 57.007 54.840 0.157 0.000 0.747 80 L CB -0.748 41.384 42.059 0.123 0.000 0.896 80 L HN 0.438 nan 8.230 nan 0.000 0.432 81 K N 0.130 120.582 120.400 0.087 0.000 2.001 81 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 81 K C 2.403 179.035 176.600 0.054 0.000 1.048 81 K CA 1.790 58.108 56.287 0.051 0.000 0.932 81 K CB -0.042 32.460 32.500 0.003 0.000 0.715 81 K HN 0.350 nan 8.250 nan 0.000 0.437 82 S N 0.013 115.705 115.700 -0.013 0.000 2.382 82 S HA -0.160 4.309 4.470 -0.003 0.000 0.228 82 S C 1.800 176.334 174.600 -0.110 0.000 1.027 82 S CA 0.937 59.077 58.200 -0.100 0.000 0.991 82 S CB -0.568 62.504 63.200 -0.214 0.000 0.823 82 S HN 0.394 nan 8.310 nan 0.000 0.469 83 H N 0.070 119.171 119.070 0.051 0.000 2.548 83 H HA 0.215 4.770 4.556 -0.002 0.000 0.268 83 H C 0.387 175.734 175.328 0.032 0.000 0.975 83 H CA 0.604 56.670 56.048 0.029 0.000 1.195 83 H CB -0.458 29.312 29.762 0.014 0.000 1.397 83 H HN 0.627 nan 8.280 nan 0.000 0.572 84 H N 2.739 121.860 119.070 0.084 0.000 2.722 84 H HA 0.020 4.577 4.556 0.002 0.000 0.328 84 H C -1.001 174.328 175.328 0.002 0.000 1.067 84 H CA -1.530 54.540 56.048 0.037 0.000 1.447 84 H CB 1.413 31.204 29.762 0.049 0.000 1.469 84 H HN 0.039 nan 8.280 nan 0.000 0.544 85 P HA -0.191 nan 4.420 nan 0.000 0.216 85 P C -0.088 177.287 177.300 0.126 0.000 1.153 85 P CA 1.018 64.101 63.100 -0.029 0.000 0.848 85 P CB 0.221 31.779 31.700 -0.237 0.000 0.787 86 Y N 0.447 120.958 120.300 0.352 0.000 2.511 86 Y HA 0.152 4.699 4.550 -0.004 0.000 0.347 86 Y C 1.430 177.345 175.900 0.025 0.000 1.257 86 Y CA -0.260 57.931 58.100 0.151 0.000 1.469 86 Y CB -0.407 38.111 38.460 0.096 0.000 1.353 86 Y HN -0.041 nan 8.280 nan 0.000 0.617 87 Q N 1.249 121.142 119.800 0.155 0.000 2.377 87 Q HA 0.273 4.612 4.340 -0.003 0.000 0.249 87 Q C -0.689 175.268 176.000 -0.071 0.000 1.005 87 Q CA -0.104 55.711 55.803 0.021 0.000 0.912 87 Q CB -0.024 28.712 28.738 -0.002 0.000 1.223 87 Q HN 0.705 nan 8.270 nan 0.000 0.459 88 T N 4.896 119.402 114.554 -0.080 0.000 3.460 88 T HA -0.090 4.259 4.350 -0.003 0.000 0.416 88 T C -2.422 172.151 174.700 -0.212 0.000 0.766 88 T CA 0.309 62.332 62.100 -0.129 0.000 2.180 88 T CB -1.254 67.543 68.868 -0.119 0.000 1.712 88 T HN 0.643 nan 8.240 nan 0.000 0.723 89 P HA 0.344 nan 4.420 nan 0.000 0.276 89 P C 0.066 177.211 177.300 -0.259 0.000 1.252 89 P CA -0.484 62.356 63.100 -0.435 0.000 0.802 89 P CB 0.775 31.794 31.700 -1.134 0.000 1.035 90 E N 1.141 121.226 120.200 -0.192 0.000 2.351 90 E HA 0.176 4.524 4.350 -0.003 0.000 0.266 90 E C -0.932 175.627 176.600 -0.068 0.000 1.031 90 E CA -0.061 56.272 56.400 -0.111 0.000 0.911 90 E CB -0.180 29.477 29.700 -0.073 0.000 0.986 90 E HN 0.335 nan 8.360 nan 0.000 0.446 91 L N 6.881 128.072 121.223 -0.052 0.000 2.485 91 L HA 0.367 4.705 4.340 -0.003 0.000 0.260 91 L C -0.966 175.898 176.870 -0.010 0.000 0.998 91 L CA -0.351 54.476 54.840 -0.021 0.000 0.883 91 L CB 0.711 42.755 42.059 -0.024 0.000 1.196 91 L HN 0.491 nan 8.230 nan 0.000 0.443 92 L N 3.041 124.266 121.223 0.002 0.000 2.342 92 L HA 0.719 5.057 4.340 -0.003 0.000 0.271 92 L C -0.589 176.292 176.870 0.017 0.000 1.008 92 L CA -1.081 53.764 54.840 0.007 0.000 0.818 92 L CB 2.698 44.761 42.059 0.007 0.000 1.296 92 L HN 0.112 nan 8.230 nan 0.000 0.427 93 V N 3.640 123.565 119.914 0.018 0.000 2.444 93 V HA 0.428 4.546 4.120 -0.003 0.000 0.294 93 V C -0.494 175.615 176.094 0.025 0.000 1.022 93 V CA -0.531 61.783 62.300 0.024 0.000 0.850 93 V CB 1.817 33.654 31.823 0.024 0.000 0.992 93 V HN 0.351 nan 8.190 nan 0.000 0.426 94 L N 7.994 129.235 121.223 0.030 0.000 2.317 94 L HA 0.653 4.991 4.340 -0.003 0.000 0.281 94 L C -2.146 174.746 176.870 0.036 0.000 1.024 94 L CA -2.019 52.840 54.840 0.031 0.000 0.810 94 L CB 1.742 43.821 42.059 0.033 0.000 1.240 94 L HN 0.417 nan 8.230 nan 0.000 0.427 95 P HA 0.207 nan 4.420 nan 0.000 0.278 95 P C -0.980 176.348 177.300 0.047 0.000 1.238 95 P CA -0.347 62.776 63.100 0.038 0.000 0.794 95 P CB 1.586 33.306 31.700 0.034 0.000 0.955 96 V N 3.191 123.136 119.914 0.053 0.000 2.328 96 V HA 0.130 4.248 4.120 -0.003 0.000 0.278 96 V C 1.693 177.828 176.094 0.069 0.000 1.021 96 V CA -0.030 62.310 62.300 0.066 0.000 0.838 96 V CB 0.567 32.433 31.823 0.073 0.000 0.999 96 V HN 0.700 nan 8.190 nan 0.000 0.447 97 T N 0.183 114.787 114.554 0.084 0.000 3.088 97 T HA 0.083 4.431 4.350 -0.003 0.000 0.259 97 T C 0.518 175.317 174.700 0.165 0.000 1.122 97 T CA 0.623 62.782 62.100 0.098 0.000 1.095 97 T CB 0.021 68.940 68.868 0.084 0.000 0.930 97 T HN 0.697 nan 8.240 nan 0.000 0.508 98 H N -0.777 118.316 119.070 0.039 0.000 3.024 98 H HA 0.530 5.084 4.556 -0.003 0.000 0.324 98 H C -1.165 174.196 175.328 0.056 0.000 1.347 98 H CA 0.045 56.118 56.048 0.042 0.000 1.182 98 H CB 1.577 31.358 29.762 0.032 0.000 1.889 98 H HN 0.381 nan 8.280 nan 0.000 0.528 99 G N 1.104 109.714 108.800 -0.317 0.000 2.506 99 G HA2 0.241 4.199 3.960 -0.003 0.000 0.292 99 G HA3 0.241 4.199 3.960 -0.003 0.000 0.292 99 G C -1.599 173.234 174.900 -0.112 0.000 1.425 99 G CA -0.709 44.373 45.100 -0.030 0.000 0.788 99 G HN 0.555 nan 8.290 nan 0.000 0.490 100 D N -0.333 120.103 120.400 0.060 0.000 2.371 100 D HA 0.393 5.031 4.640 -0.003 0.000 0.256 100 D C 1.728 178.068 176.300 0.067 0.000 1.193 100 D CA 0.555 54.596 54.000 0.068 0.000 0.881 100 D CB 0.984 41.843 40.800 0.099 0.000 1.143 100 D HN 0.212 nan 8.370 nan 0.000 0.473 101 T N 2.800 117.364 114.554 0.016 0.000 2.653 101 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 101 T C 1.030 175.764 174.700 0.056 0.000 1.035 101 T CA 1.491 63.600 62.100 0.015 0.000 1.154 101 T CB -0.176 68.696 68.868 0.007 0.000 0.862 101 T HN 0.523 nan 8.240 nan 0.000 0.441 102 D N -0.354 120.095 120.400 0.081 0.000 2.144 102 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 102 D C 1.722 178.118 176.300 0.161 0.000 0.978 102 D CA 0.876 54.937 54.000 0.101 0.000 0.833 102 D CB -0.333 40.518 40.800 0.086 0.000 0.961 102 D HN 0.448 nan 8.370 nan 0.000 0.470 103 Y N 1.324 121.665 120.300 0.068 0.000 2.314 103 Y HA -0.027 4.521 4.550 -0.004 0.000 0.293 103 Y C 2.144 178.164 175.900 0.200 0.000 1.129 103 Y CA 0.887 59.059 58.100 0.121 0.000 1.201 103 Y CB -0.246 38.248 38.460 0.056 0.000 0.999 103 Y HN -0.113 nan 8.280 nan 0.000 0.541 104 L N -1.253 120.016 121.223 0.076 0.000 2.093 104 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 104 L C 2.435 179.274 176.870 -0.051 0.000 1.085 104 L CA 1.356 56.184 54.840 -0.019 0.000 0.755 104 L CB -0.658 41.407 42.059 0.011 0.000 0.904 104 L HN 0.096 nan 8.230 nan 0.000 0.435 105 S N -0.814 114.887 115.700 0.003 0.000 2.382 105 S HA -0.230 4.239 4.470 -0.003 0.000 0.228 105 S C 1.519 176.108 174.600 -0.018 0.000 1.027 105 S CA 1.367 59.565 58.200 -0.003 0.000 0.991 105 S CB -0.401 62.818 63.200 0.032 0.000 0.823 105 S HN 0.581 nan 8.310 nan 0.000 0.469 106 W N 2.146 123.347 121.300 -0.167 0.000 2.381 106 W HA -0.002 4.657 4.660 -0.002 0.000 0.301 106 W C 1.810 178.181 176.519 -0.247 0.000 1.205 106 W CA 0.781 58.013 57.345 -0.188 0.000 1.285 106 W CB -0.533 28.804 29.460 -0.204 0.000 1.133 106 W HN 0.212 nan 8.180 nan 0.000 0.521 107 L N 1.110 122.105 121.223 -0.381 0.000 2.012 107 L HA -0.298 4.041 4.340 -0.003 0.000 0.210 107 L C 2.363 178.942 176.870 -0.485 0.000 1.073 107 L CA 1.993 56.489 54.840 -0.573 0.000 0.748 107 L CB -0.813 41.045 42.059 -0.335 0.000 0.891 107 L HN 0.036 nan 8.230 nan 0.000 0.431 108 N N -0.036 118.485 118.700 -0.298 0.000 2.120 108 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 108 N C 1.713 177.082 175.510 -0.234 0.000 1.024 108 N CA 1.497 54.418 53.050 -0.215 0.000 0.852 108 N CB -0.217 38.199 38.487 -0.119 0.000 1.003 108 N HN 0.412 nan 8.380 nan 0.000 0.424 109 A N 0.307 122.974 122.820 -0.255 0.000 2.121 109 A HA 0.009 4.328 4.320 -0.003 0.000 0.218 109 A C 2.203 179.602 177.584 -0.308 0.000 1.154 109 A CA 1.019 52.922 52.037 -0.223 0.000 0.679 109 A CB -0.192 18.711 19.000 -0.163 0.000 0.795 109 A HN 0.174 nan 8.150 nan 0.000 0.458 110 S N -0.871 114.524 115.700 -0.508 0.000 2.558 110 S HA 0.350 4.818 4.470 -0.003 0.000 0.217 110 S C 0.532 174.914 174.600 -0.364 0.000 0.975 110 S CA 0.022 57.899 58.200 -0.538 0.000 0.912 110 S CB -0.197 62.416 63.200 -0.978 0.000 0.776 110 S HN 0.440 nan 8.310 nan 0.000 0.526 111 L N 0.000 121.038 121.223 -0.307 0.000 2.949 111 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 111 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 111 L CB 0.000 41.781 42.059 -0.463 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502