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 3hxa_1_G DATA FIRST_RESID 5 DATA SEQUENCE AHRLSAEERD QLLPNLRAVG WNELEGRDAI FKQFHFKDFN RAFGFMSRVA DATA SEQUENCE LQAEKLDHHP EWFNVYNKVH ITLSTHECAG LSERDINLAS FIEQVAVSM 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.593 177.584 0.014 0.000 1.274 5 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 5 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 6 H N 0.277 119.329 119.070 -0.030 0.000 2.600 6 H HA 0.786 5.342 4.556 0.000 0.000 0.357 6 H C -0.236 175.078 175.328 -0.023 0.000 1.106 6 H CA -0.688 55.346 56.048 -0.024 0.000 1.193 6 H CB 1.119 30.867 29.762 -0.023 0.000 1.594 6 H HN 0.786 nan 8.280 nan 0.000 0.526 7 R N 3.554 124.134 120.500 0.135 0.000 2.522 7 R HA 0.147 4.487 4.340 0.000 0.000 0.284 7 R C -0.295 176.111 176.300 0.175 0.000 1.032 7 R CA -0.397 55.752 56.100 0.080 0.000 1.049 7 R CB 0.324 30.666 30.300 0.070 0.000 0.956 7 R HN 0.721 nan 8.270 nan 0.000 0.422 8 L N 3.800 125.056 121.223 0.055 0.000 2.485 8 L HA 0.021 4.361 4.340 0.000 0.000 0.275 8 L C 1.003 177.929 176.870 0.093 0.000 1.207 8 L CA 0.022 54.914 54.840 0.086 0.000 0.855 8 L CB 0.773 42.840 42.059 0.012 0.000 1.114 8 L HN 0.804 nan 8.230 nan 0.000 0.485 9 S N 1.990 117.747 115.700 0.096 0.000 2.661 9 S HA 0.394 4.864 4.470 0.000 0.000 0.265 9 S C 1.075 175.697 174.600 0.037 0.000 1.225 9 S CA -0.213 58.019 58.200 0.052 0.000 0.986 9 S CB 1.450 64.669 63.200 0.032 0.000 1.008 9 S HN 0.669 nan 8.310 nan 0.000 0.565 10 A N 0.424 123.259 122.820 0.026 0.000 1.933 10 A HA 0.100 4.420 4.320 0.000 0.000 0.218 10 A C 2.371 179.966 177.584 0.018 0.000 1.175 10 A CA 1.864 53.914 52.037 0.021 0.000 0.628 10 A CB -1.970 17.041 19.000 0.017 0.000 0.814 10 A HN 1.155 nan 8.150 nan 0.000 0.444 11 E N 0.469 120.679 120.200 0.016 0.000 2.072 11 E HA -0.215 4.135 4.350 0.000 0.000 0.191 11 E C 1.734 178.343 176.600 0.015 0.000 0.985 11 E CA 1.404 57.812 56.400 0.013 0.000 0.801 11 E CB -0.839 28.866 29.700 0.009 0.000 0.750 11 E HN 0.852 nan 8.360 nan 0.000 0.452 12 E N -0.136 120.078 120.200 0.024 0.000 2.153 12 E HA -0.152 4.198 4.350 0.000 0.000 0.194 12 E C 2.467 179.073 176.600 0.011 0.000 0.988 12 E CA 1.030 57.445 56.400 0.024 0.000 0.811 12 E CB -0.145 29.586 29.700 0.051 0.000 0.746 12 E HN 0.421 nan 8.360 nan 0.000 0.466 13 R N 0.833 121.341 120.500 0.013 0.000 2.075 13 R HA -0.098 4.242 4.340 0.000 0.000 0.232 13 R C 1.816 178.120 176.300 0.006 0.000 1.126 13 R CA 1.238 57.342 56.100 0.007 0.000 0.963 13 R CB -0.093 30.216 30.300 0.016 0.000 0.858 13 R HN 0.127 nan 8.270 nan 0.000 0.435 14 D N 0.374 120.779 120.400 0.009 0.000 2.178 14 D HA -0.171 4.469 4.640 0.000 0.000 0.201 14 D C 1.891 178.193 176.300 0.003 0.000 0.980 14 D CA 1.239 55.243 54.000 0.008 0.000 0.842 14 D CB 0.042 40.847 40.800 0.008 0.000 0.948 14 D HN 0.145 nan 8.370 nan 0.000 0.472 15 Q N 0.078 119.879 119.800 0.001 0.000 2.123 15 Q HA 0.084 4.424 4.340 0.000 0.000 0.196 15 Q C 1.967 177.961 176.000 -0.009 0.000 0.958 15 Q CA 0.818 56.620 55.803 -0.002 0.000 0.841 15 Q CB -0.019 28.719 28.738 -0.000 0.000 0.915 15 Q HN 0.239 nan 8.270 nan 0.000 0.455 16 L N -0.491 120.723 121.223 -0.015 0.000 2.416 16 L HA 0.149 4.489 4.340 0.000 0.000 0.216 16 L C 1.794 178.640 176.870 -0.039 0.000 1.098 16 L CA 0.166 54.987 54.840 -0.031 0.000 0.840 16 L CB 0.038 42.071 42.059 -0.044 0.000 0.981 16 L HN 0.183 nan 8.230 nan 0.000 0.462 17 L N -0.440 120.768 121.223 -0.025 0.000 2.307 17 L HA 0.032 4.373 4.340 0.000 0.000 0.211 17 L C -0.386 176.482 176.870 -0.002 0.000 1.099 17 L CA 0.303 55.130 54.840 -0.022 0.000 0.816 17 L CB -1.175 40.881 42.059 -0.005 0.000 0.952 17 L HN 0.123 nan 8.230 nan 0.000 0.455 18 P HA -0.190 nan 4.420 nan 0.000 0.216 18 P C 0.990 178.300 177.300 0.018 0.000 1.157 18 P CA 1.431 64.537 63.100 0.011 0.000 0.880 18 P CB -0.041 31.663 31.700 0.006 0.000 0.791 19 N N -1.074 117.633 118.700 0.011 0.000 2.223 19 N HA -0.094 4.646 4.740 0.000 0.000 0.185 19 N C 1.700 177.240 175.510 0.050 0.000 1.016 19 N CA 1.046 54.110 53.050 0.022 0.000 0.863 19 N CB -0.772 37.721 38.487 0.010 0.000 0.983 19 N HN 0.221 nan 8.380 nan 0.000 0.429 20 L N 0.375 121.622 121.223 0.039 0.000 2.131 20 L HA 0.033 4.373 4.340 0.000 0.000 0.206 20 L C 2.324 179.324 176.870 0.217 0.000 1.087 20 L CA 0.639 55.546 54.840 0.110 0.000 0.767 20 L CB -0.163 41.823 42.059 -0.121 0.000 0.917 20 L HN 0.031 nan 8.230 nan 0.000 0.441 21 R N 0.247 120.815 120.500 0.113 0.000 2.096 21 R HA -0.110 4.230 4.340 0.000 0.000 0.235 21 R C 2.393 178.722 176.300 0.048 0.000 1.127 21 R CA 1.222 57.371 56.100 0.082 0.000 0.968 21 R CB -0.488 29.838 30.300 0.043 0.000 0.861 21 R HN 0.320 nan 8.270 nan 0.000 0.440 22 A N 0.894 123.743 122.820 0.047 0.000 2.024 22 A HA -0.105 4.215 4.320 0.000 0.000 0.220 22 A C 1.948 179.542 177.584 0.016 0.000 1.164 22 A CA 1.611 53.662 52.037 0.024 0.000 0.643 22 A CB -0.215 18.800 19.000 0.025 0.000 0.806 22 A HN 0.262 nan 8.150 nan 0.000 0.451 23 V N -5.022 114.922 119.914 0.049 0.000 3.214 23 V HA 0.630 4.750 4.120 0.000 0.000 0.330 23 V C 1.035 177.072 176.094 -0.095 0.000 1.403 23 V CA 0.521 62.828 62.300 0.011 0.000 1.143 23 V CB -0.622 31.251 31.823 0.083 0.000 1.098 23 V HN 1.325 nan 8.190 nan 0.000 0.463 24 G N -0.969 107.767 108.800 -0.107 0.000 2.184 24 G HA2 -0.238 3.722 3.960 0.000 0.000 0.206 24 G HA3 -0.238 3.722 3.960 0.000 0.000 0.206 24 G C -0.316 174.356 174.900 -0.380 0.000 0.995 24 G CA -0.254 44.685 45.100 -0.269 0.000 0.651 24 G HN 0.535 nan 8.290 nan 0.000 0.511 25 W N 1.832 122.998 121.300 -0.224 0.000 2.238 25 W HA 0.643 5.303 4.660 0.000 0.000 0.321 25 W C 0.230 176.576 176.519 -0.289 0.000 1.293 25 W CA -0.249 56.941 57.345 -0.258 0.000 1.204 25 W CB 0.579 29.971 29.460 -0.114 0.000 1.167 25 W HN 0.020 nan 8.180 nan 0.000 0.553 26 N N 2.357 120.889 118.700 -0.279 0.000 2.269 26 N HA 0.231 4.971 4.740 0.000 0.000 0.304 26 N C -1.058 174.481 175.510 0.049 0.000 1.072 26 N CA -0.961 51.958 53.050 -0.219 0.000 0.802 26 N CB 1.620 39.828 38.487 -0.466 0.000 1.348 26 N HN 0.442 nan 8.380 nan 0.000 0.484 27 E N 1.018 121.302 120.200 0.140 0.000 2.259 27 E HA 0.296 4.646 4.350 0.000 0.000 0.281 27 E C -0.137 176.620 176.600 0.263 0.000 1.027 27 E CA -0.420 56.098 56.400 0.197 0.000 0.838 27 E CB 1.191 30.966 29.700 0.125 0.000 1.066 27 E HN 0.286 nan 8.360 nan 0.000 0.401 28 L N 3.130 124.523 121.223 0.282 0.000 2.418 28 L HA 0.098 4.438 4.340 0.000 0.000 0.265 28 L C 1.442 178.394 176.870 0.138 0.000 1.143 28 L CA -0.226 54.746 54.840 0.220 0.000 0.809 28 L CB 0.662 42.826 42.059 0.174 0.000 1.124 28 L HN 0.635 nan 8.230 nan 0.000 0.456 29 E N 1.737 121.998 120.200 0.102 0.000 2.162 29 E HA 0.007 4.357 4.350 0.000 0.000 0.193 29 E C 1.800 178.434 176.600 0.057 0.000 0.953 29 E CA 0.913 57.358 56.400 0.074 0.000 0.849 29 E CB 0.183 29.921 29.700 0.064 0.000 0.810 29 E HN 0.940 nan 8.360 nan 0.000 0.470 30 G N 2.244 111.073 108.800 0.048 0.000 2.484 30 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 30 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 30 G C 0.905 175.830 174.900 0.041 0.000 1.130 30 G CA 0.167 45.289 45.100 0.036 0.000 0.784 30 G HN 0.155 nan 8.290 nan 0.000 0.543 31 R N -0.594 119.939 120.500 0.054 0.000 2.808 31 R HA 0.512 4.852 4.340 0.000 0.000 0.272 31 R C -1.989 174.358 176.300 0.078 0.000 0.995 31 R CA -0.973 55.164 56.100 0.062 0.000 0.917 31 R CB 1.174 31.512 30.300 0.063 0.000 1.217 31 R HN -0.121 nan 8.270 nan 0.000 0.471 32 D N 0.956 121.402 120.400 0.077 0.000 2.441 32 D HA 0.538 5.178 4.640 0.000 0.000 0.221 32 D C -1.189 175.172 176.300 0.102 0.000 1.156 32 D CA 0.103 54.152 54.000 0.083 0.000 0.896 32 D CB 0.901 41.740 40.800 0.064 0.000 1.028 32 D HN 0.760 nan 8.370 nan 0.000 0.509 33 A N 2.940 125.840 122.820 0.133 0.000 2.586 33 A HA 0.653 4.973 4.320 0.000 0.000 0.290 33 A C -1.145 176.581 177.584 0.237 0.000 1.086 33 A CA -0.856 51.283 52.037 0.170 0.000 0.665 33 A CB 0.735 19.843 19.000 0.181 0.000 1.279 33 A HN 0.494 nan 8.150 nan 0.000 0.423 34 I N -1.403 119.339 120.570 0.286 0.000 2.740 34 I HA 0.991 5.161 4.170 0.000 0.000 0.303 34 I C -0.732 175.754 176.117 0.614 0.000 1.044 34 I CA -0.912 60.623 61.300 0.392 0.000 1.064 34 I CB 1.957 40.127 38.000 0.284 0.000 1.249 34 I HN 0.899 nan 8.210 nan 0.000 0.433 35 F N 2.181 122.370 119.950 0.398 0.000 2.643 35 F HA 0.846 5.373 4.527 0.000 0.000 0.314 35 F C -1.262 174.418 175.800 -0.200 0.000 1.096 35 F CA -0.991 57.128 58.000 0.199 0.000 0.953 35 F CB 1.813 40.879 39.000 0.110 0.000 1.345 35 F HN 0.788 nan 8.300 nan 0.000 0.468 36 K N 1.932 121.923 120.400 -0.682 0.000 2.572 36 K HA 0.356 4.677 4.320 0.000 0.000 0.263 36 K C -2.062 174.070 176.600 -0.781 0.000 0.932 36 K CA -0.675 54.959 56.287 -1.088 0.000 0.838 36 K CB 2.245 33.554 32.500 -1.986 0.000 1.366 36 K HN 0.906 nan 8.250 nan 0.000 0.425 37 Q N 2.849 122.283 119.800 -0.610 0.000 2.243 37 Q HA 0.450 4.790 4.340 0.000 0.000 0.252 37 Q C -1.720 173.961 176.000 -0.532 0.000 0.909 37 Q CA -0.080 55.556 55.803 -0.279 0.000 0.922 37 Q CB 0.704 29.446 28.738 0.006 0.000 1.215 37 Q HN 0.408 nan 8.270 nan 0.000 0.427 38 F N 2.067 121.942 119.950 -0.125 0.000 2.522 38 F HA 0.465 4.992 4.527 0.000 0.000 0.324 38 F C 0.015 175.623 175.800 -0.321 0.000 1.077 38 F CA -0.676 57.142 58.000 -0.304 0.000 0.944 38 F CB 1.789 40.582 39.000 -0.345 0.000 1.175 38 F HN 0.530 nan 8.300 nan 0.000 0.468 39 H N 2.701 121.449 119.070 -0.536 0.000 2.667 39 H HA 0.516 5.072 4.556 0.000 0.000 0.353 39 H C -1.688 173.160 175.328 -0.800 0.000 1.072 39 H CA -0.811 54.976 56.048 -0.435 0.000 1.214 39 H CB 1.542 31.157 29.762 -0.245 0.000 1.600 39 H HN 0.505 nan 8.280 nan 0.000 0.527 40 F N 1.724 121.669 119.950 -0.008 0.000 2.654 40 F HA 0.278 4.806 4.527 0.000 0.000 0.334 40 F C 1.711 177.529 175.800 0.030 0.000 1.078 40 F CA -0.874 57.118 58.000 -0.013 0.000 0.986 40 F CB 1.366 40.284 39.000 -0.138 0.000 1.362 40 F HN 0.389 nan 8.300 nan 0.000 0.498 41 K N -0.464 120.062 120.400 0.210 0.000 2.057 41 K HA -0.101 4.219 4.320 0.000 0.000 0.206 41 K C -0.438 176.198 176.600 0.061 0.000 1.050 41 K CA 1.862 58.231 56.287 0.137 0.000 0.935 41 K CB -0.034 32.529 32.500 0.106 0.000 0.715 41 K HN 0.802 nan 8.250 nan 0.000 0.439 42 D N -3.024 117.348 120.400 -0.047 0.000 2.812 42 D HA -0.027 4.613 4.640 0.000 0.000 0.318 42 D C 0.281 176.332 176.300 -0.416 0.000 1.234 42 D CA -0.730 53.092 54.000 -0.296 0.000 0.989 42 D CB -0.326 40.456 40.800 -0.030 0.000 1.442 42 D HN -0.073 nan 8.370 nan 0.000 0.537 43 F N 0.544 120.074 119.950 -0.701 0.000 2.293 43 F HA 0.027 4.555 4.527 0.000 0.000 0.297 43 F C 1.786 177.494 175.800 -0.154 0.000 1.089 43 F CA 1.345 59.109 58.000 -0.394 0.000 1.377 43 F CB -0.144 38.736 39.000 -0.201 0.000 1.051 43 F HN 0.402 nan 8.300 nan 0.000 0.511 44 N N 1.055 119.695 118.700 -0.100 0.000 2.069 44 N HA -0.226 4.514 4.740 0.000 0.000 0.191 44 N C 1.976 177.350 175.510 -0.226 0.000 1.031 44 N CA 1.677 54.647 53.050 -0.134 0.000 0.852 44 N CB -0.154 38.325 38.487 -0.013 0.000 1.018 44 N HN 0.369 nan 8.380 nan 0.000 0.423 45 R N 0.299 120.667 120.500 -0.220 0.000 2.073 45 R HA 0.058 4.398 4.340 0.000 0.000 0.229 45 R C 2.435 178.373 176.300 -0.604 0.000 1.120 45 R CA 1.178 57.103 56.100 -0.292 0.000 0.967 45 R CB -0.381 29.830 30.300 -0.149 0.000 0.862 45 R HN 0.222 nan 8.270 nan 0.000 0.436 46 A N 0.703 123.139 122.820 -0.640 0.000 1.908 46 A HA -0.196 4.124 4.320 0.000 0.000 0.218 46 A C 1.919 179.181 177.584 -0.537 0.000 1.181 46 A CA 1.231 52.817 52.037 -0.751 0.000 0.627 46 A CB -0.549 18.274 19.000 -0.294 0.000 0.818 46 A HN 0.330 nan 8.150 nan 0.000 0.445 47 F N 0.686 120.166 119.950 -0.783 0.000 2.367 47 F HA 0.144 4.671 4.527 0.000 0.000 0.298 47 F C 2.290 177.829 175.800 -0.435 0.000 1.094 47 F CA 0.819 58.393 58.000 -0.710 0.000 1.409 47 F CB -0.438 37.925 39.000 -1.061 0.000 1.064 47 F HN 0.217 nan 8.300 nan 0.000 0.528 48 G N -0.226 108.374 108.800 -0.333 0.000 2.418 48 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 48 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 48 G C 1.651 176.389 174.900 -0.269 0.000 1.158 48 G CA 0.859 45.810 45.100 -0.247 0.000 0.771 48 G HN 0.425 nan 8.290 nan 0.000 0.545 49 F N 1.352 120.999 119.950 -0.505 0.000 2.075 49 F HA -0.022 4.505 4.527 0.000 0.000 0.297 49 F C 2.723 178.331 175.800 -0.319 0.000 1.113 49 F CA 1.782 59.515 58.000 -0.445 0.000 1.218 49 F CB -0.268 38.268 39.000 -0.773 0.000 0.984 49 F HN 0.081 nan 8.300 nan 0.000 0.472 50 M N 0.296 119.532 119.600 -0.607 0.000 2.149 50 M HA -0.209 4.271 4.480 0.000 0.000 0.261 50 M C 2.495 178.500 176.300 -0.491 0.000 1.064 50 M CA 1.984 56.864 55.300 -0.700 0.000 1.102 50 M CB -0.689 31.274 32.600 -1.062 0.000 1.369 50 M HN 0.455 nan 8.290 nan 0.000 0.408 51 S N 0.541 115.868 115.700 -0.622 0.000 2.368 51 S HA -0.128 4.342 4.470 0.000 0.000 0.225 51 S C 1.944 176.434 174.600 -0.184 0.000 1.030 51 S CA 0.937 58.902 58.200 -0.392 0.000 0.999 51 S CB -0.461 62.535 63.200 -0.339 0.000 0.844 51 S HN 0.457 nan 8.310 nan 0.000 0.459 52 R N 0.433 120.837 120.500 -0.159 0.000 2.092 52 R HA 0.042 4.382 4.340 0.000 0.000 0.231 52 R C 2.323 178.656 176.300 0.054 0.000 1.119 52 R CA 1.386 57.476 56.100 -0.016 0.000 0.970 52 R CB -0.690 29.622 30.300 0.021 0.000 0.864 52 R HN 0.382 nan 8.270 nan 0.000 0.440 53 V N 0.876 120.756 119.914 -0.056 0.000 2.548 53 V HA -0.176 3.944 4.120 0.000 0.000 0.249 53 V C 2.403 178.430 176.094 -0.112 0.000 1.055 53 V CA 1.773 64.047 62.300 -0.043 0.000 1.065 53 V CB -0.515 31.191 31.823 -0.195 0.000 0.681 53 V HN 0.364 nan 8.190 nan 0.000 0.462 54 A N -0.063 122.744 122.820 -0.022 0.000 1.902 54 A HA -0.135 4.185 4.320 0.000 0.000 0.217 54 A C 2.211 179.742 177.584 -0.088 0.000 1.181 54 A CA 1.619 53.650 52.037 -0.011 0.000 0.623 54 A CB -0.481 18.556 19.000 0.062 0.000 0.818 54 A HN 0.491 nan 8.150 nan 0.000 0.443 55 L N -1.205 119.960 121.223 -0.096 0.000 2.017 55 L HA -0.243 4.097 4.340 0.000 0.000 0.208 55 L C 2.877 179.620 176.870 -0.211 0.000 1.073 55 L CA 1.812 56.584 54.840 -0.114 0.000 0.745 55 L CB -0.459 41.551 42.059 -0.081 0.000 0.894 55 L HN 0.440 nan 8.230 nan 0.000 0.432 56 Q N 0.006 119.603 119.800 -0.339 0.000 2.119 56 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 56 Q C 2.188 177.936 176.000 -0.420 0.000 0.972 56 Q CA 1.790 57.258 55.803 -0.557 0.000 0.847 56 Q CB -0.224 27.809 28.738 -1.175 0.000 0.903 56 Q HN 0.439 nan 8.270 nan 0.000 0.433 57 A N 0.428 123.021 122.820 -0.378 0.000 1.908 57 A HA -0.201 4.119 4.320 0.000 0.000 0.218 57 A C 1.956 179.256 177.584 -0.474 0.000 1.181 57 A CA 1.749 53.498 52.037 -0.479 0.000 0.627 57 A CB -0.535 18.152 19.000 -0.521 0.000 0.818 57 A HN 0.360 nan 8.150 nan 0.000 0.445 58 E N -0.467 119.577 120.200 -0.260 0.000 2.158 58 E HA -0.125 4.225 4.350 0.000 0.000 0.191 58 E C 1.967 178.491 176.600 -0.127 0.000 0.982 58 E CA 1.072 57.399 56.400 -0.122 0.000 0.823 58 E CB -0.213 29.469 29.700 -0.030 0.000 0.766 58 E HN 0.755 nan 8.360 nan 0.000 0.468 59 K N 0.762 121.059 120.400 -0.171 0.000 2.097 59 K HA -0.066 4.255 4.320 0.000 0.000 0.206 59 K C 1.888 178.400 176.600 -0.147 0.000 1.049 59 K CA 0.852 57.047 56.287 -0.153 0.000 0.933 59 K CB 0.061 32.443 32.500 -0.197 0.000 0.717 59 K HN 0.074 nan 8.250 nan 0.000 0.442 60 L N 0.193 121.303 121.223 -0.188 0.000 2.585 60 L HA 0.069 4.409 4.340 0.000 0.000 0.226 60 L C 0.087 176.894 176.870 -0.106 0.000 1.113 60 L CA -0.019 54.730 54.840 -0.152 0.000 0.876 60 L CB -0.070 41.882 42.059 -0.178 0.000 1.072 60 L HN 0.261 nan 8.230 nan 0.000 0.468 61 D N 0.850 121.172 120.400 -0.130 0.000 2.689 61 D HA -0.291 4.349 4.640 0.000 0.000 0.237 61 D C -0.224 176.061 176.300 -0.025 0.000 1.148 61 D CA 0.838 54.809 54.000 -0.047 0.000 0.656 61 D CB -1.045 39.775 40.800 0.032 0.000 1.050 61 D HN 0.507 nan 8.370 nan 0.000 0.426 62 H N -0.074 118.760 119.070 -0.392 0.000 3.018 62 H HA 0.496 5.052 4.556 0.000 0.000 0.334 62 H C -1.042 173.977 175.328 -0.516 0.000 0.983 62 H CA -0.642 55.241 56.048 -0.275 0.000 1.363 62 H CB 0.718 30.360 29.762 -0.200 0.000 1.668 62 H HN 0.171 nan 8.280 nan 0.000 0.513 63 H N 4.738 123.520 119.070 -0.479 0.000 2.529 63 H HA 0.386 4.942 4.556 0.000 0.000 0.348 63 H C -2.247 172.792 175.328 -0.481 0.000 1.152 63 H CA -1.886 53.910 56.048 -0.420 0.000 1.202 63 H CB 1.264 30.853 29.762 -0.289 0.000 1.562 63 H HN 0.493 nan 8.280 nan 0.000 0.515 64 P HA 0.163 nan 4.420 nan 0.000 0.279 64 P C -0.765 176.323 177.300 -0.354 0.000 1.252 64 P CA -0.663 62.160 63.100 -0.463 0.000 0.811 64 P CB 1.461 32.678 31.700 -0.804 0.000 1.035 65 E N 1.423 121.578 120.200 -0.076 0.000 2.063 65 E HA 0.277 4.627 4.350 0.000 0.000 0.265 65 E C -0.896 175.903 176.600 0.332 0.000 0.919 65 E CA -0.443 56.025 56.400 0.112 0.000 0.756 65 E CB 0.428 30.214 29.700 0.142 0.000 1.120 65 E HN 0.390 nan 8.360 nan 0.000 0.414 66 W N 3.434 124.873 121.300 0.232 0.000 2.950 66 W HA 0.604 5.264 4.660 0.000 0.000 0.340 66 W C -1.794 174.944 176.519 0.365 0.000 1.139 66 W CA -2.108 55.422 57.345 0.309 0.000 1.188 66 W CB -0.076 29.540 29.460 0.260 0.000 1.426 66 W HN 0.230 nan 8.180 nan 0.000 0.531 67 F N 3.828 124.032 119.950 0.423 0.000 2.493 67 F HA 0.499 5.026 4.527 0.000 0.000 0.329 67 F C -0.779 175.135 175.800 0.191 0.000 1.126 67 F CA -1.115 57.028 58.000 0.238 0.000 0.937 67 F CB 1.311 40.429 39.000 0.196 0.000 1.146 67 F HN 0.540 nan 8.300 nan 0.000 0.442 68 N N 5.216 123.616 118.700 -0.500 0.000 2.258 68 N HA 0.624 5.364 4.740 0.000 0.000 0.299 68 N C -2.307 172.865 175.510 -0.563 0.000 1.047 68 N CA -0.424 52.393 53.050 -0.389 0.000 0.814 68 N CB 2.367 40.756 38.487 -0.165 0.000 1.413 68 N HN 0.461 nan 8.380 nan 0.000 0.478 69 V N 5.291 125.007 119.914 -0.331 0.000 2.498 69 V HA 0.240 4.360 4.120 0.000 0.000 0.283 69 V C -0.010 176.126 176.094 0.069 0.000 1.015 69 V CA -0.456 61.735 62.300 -0.183 0.000 0.867 69 V CB 0.132 31.854 31.823 -0.169 0.000 1.025 69 V HN 0.927 nan 8.190 nan 0.000 0.441 70 Y N 5.185 125.467 120.300 -0.030 0.000 2.798 70 Y HA -0.454 4.096 4.550 0.000 0.000 0.472 70 Y C 1.679 177.709 175.900 0.217 0.000 1.128 70 Y CA 2.647 60.791 58.100 0.073 0.000 2.775 70 Y CB -0.703 37.752 38.460 -0.009 0.000 1.152 70 Y HN 0.812 nan 8.280 nan 0.000 0.616 71 N N 2.041 120.580 118.700 -0.267 0.000 2.322 71 N HA 0.131 4.871 4.740 0.000 0.000 0.194 71 N C -0.757 174.691 175.510 -0.103 0.000 1.126 71 N CA 0.610 53.490 53.050 -0.283 0.000 0.845 71 N CB 0.039 38.300 38.487 -0.377 0.000 0.976 71 N HN 0.552 nan 8.380 nan 0.000 0.475 72 K N 0.252 120.625 120.400 -0.045 0.000 2.270 72 K HA 0.566 4.886 4.320 0.000 0.000 0.255 72 K C -1.181 175.495 176.600 0.127 0.000 0.936 72 K CA -0.834 55.451 56.287 -0.003 0.000 0.809 72 K CB 2.935 35.426 32.500 -0.015 0.000 1.131 72 K HN -0.197 nan 8.250 nan 0.000 0.427 73 V N 2.315 122.389 119.914 0.267 0.000 2.482 73 V HA 0.166 4.286 4.120 0.000 0.000 0.295 73 V C -1.104 175.300 176.094 0.516 0.000 1.026 73 V CA -0.919 61.606 62.300 0.375 0.000 0.856 73 V CB 1.232 33.354 31.823 0.499 0.000 1.001 73 V HN 0.776 nan 8.190 nan 0.000 0.424 74 H N 5.039 124.376 119.070 0.445 0.000 2.519 74 H HA 0.735 5.291 4.556 0.000 0.000 0.316 74 H C -0.854 174.802 175.328 0.546 0.000 1.065 74 H CA -0.390 55.934 56.048 0.460 0.000 1.264 74 H CB 1.101 31.121 29.762 0.430 0.000 1.413 74 H HN 0.619 nan 8.280 nan 0.000 0.465 75 I N 4.870 125.631 120.570 0.319 0.000 2.465 75 I HA 0.264 4.434 4.170 0.000 0.000 0.291 75 I C -0.448 175.913 176.117 0.407 0.000 1.014 75 I CA -0.591 60.993 61.300 0.475 0.000 1.093 75 I CB 2.165 40.530 38.000 0.609 0.000 1.267 75 I HN 0.575 nan 8.210 nan 0.000 0.431 76 T N 6.949 121.764 114.554 0.436 0.000 2.824 76 T HA 0.653 5.003 4.350 0.000 0.000 0.282 76 T C -0.467 174.424 174.700 0.318 0.000 0.993 76 T CA -0.496 61.857 62.100 0.421 0.000 0.967 76 T CB 1.463 70.539 68.868 0.347 0.000 0.960 76 T HN 0.277 nan 8.240 nan 0.000 0.441 77 L N 3.079 124.497 121.223 0.324 0.000 2.385 77 L HA 0.822 5.162 4.340 0.000 0.000 0.273 77 L C -0.103 176.871 176.870 0.174 0.000 0.990 77 L CA -0.708 54.252 54.840 0.201 0.000 0.821 77 L CB 1.981 44.136 42.059 0.161 0.000 1.279 77 L HN 0.836 nan 8.230 nan 0.000 0.412 78 S N 0.505 116.294 115.700 0.148 0.000 2.567 78 S HA 0.553 5.023 4.470 0.000 0.000 0.270 78 S C -0.961 173.753 174.600 0.189 0.000 1.152 78 S CA -0.744 57.546 58.200 0.149 0.000 0.835 78 S CB 2.080 65.356 63.200 0.126 0.000 1.115 78 S HN 0.388 nan 8.310 nan 0.000 0.459 79 T N 2.144 116.812 114.554 0.189 0.000 2.756 79 T HA 0.363 4.713 4.350 0.000 0.000 0.290 79 T C 0.681 175.479 174.700 0.164 0.000 0.985 79 T CA -0.253 61.990 62.100 0.238 0.000 0.955 79 T CB 0.883 69.838 68.868 0.145 0.000 0.930 79 T HN 0.827 nan 8.240 nan 0.000 0.451 80 H N 2.957 122.071 119.070 0.074 0.000 2.353 80 H HA -0.055 4.501 4.556 0.000 0.000 0.300 80 H C 2.051 177.404 175.328 0.042 0.000 1.090 80 H CA 2.066 58.140 56.048 0.044 0.000 1.327 80 H CB 0.272 30.050 29.762 0.027 0.000 1.383 80 H HN 0.768 nan 8.280 nan 0.000 0.508 81 E N -0.405 119.783 120.200 -0.021 0.000 2.130 81 E HA -0.196 4.154 4.350 0.000 0.000 0.196 81 E C 1.306 177.850 176.600 -0.093 0.000 0.998 81 E CA 1.702 58.054 56.400 -0.079 0.000 0.806 81 E CB -0.115 29.590 29.700 0.009 0.000 0.738 81 E HN 0.695 nan 8.360 nan 0.000 0.459 82 C N -1.914 117.357 119.300 -0.047 0.000 3.125 82 C HA 0.796 5.256 4.460 0.000 0.000 0.284 82 C C 0.944 175.921 174.990 -0.022 0.000 1.386 82 C CA -0.319 58.683 59.018 -0.028 0.000 1.763 82 C CB -0.388 27.353 27.740 0.001 0.000 2.377 82 C HN 0.367 nan 8.230 nan 0.000 0.620 83 A N -0.180 122.616 122.820 -0.041 0.000 2.687 83 A HA 0.314 4.634 4.320 0.000 0.000 0.299 83 A C 0.889 178.490 177.584 0.030 0.000 1.497 83 A CA 1.534 53.568 52.037 -0.005 0.000 0.751 83 A CB -1.639 17.350 19.000 -0.019 0.000 1.048 83 A HN 2.484 nan 8.150 nan 0.000 0.464 84 G N -2.274 106.551 108.800 0.043 0.000 2.321 84 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 84 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 84 G C -0.950 173.977 174.900 0.045 0.000 1.287 84 G CA -0.305 44.824 45.100 0.048 0.000 0.846 84 G HN 1.417 nan 8.290 nan 0.000 0.508 85 L N 1.622 122.867 121.223 0.036 0.000 2.410 85 L HA 0.617 4.957 4.340 0.000 0.000 0.273 85 L C 0.936 177.781 176.870 -0.042 0.000 1.152 85 L CA 0.616 55.463 54.840 0.012 0.000 0.855 85 L CB 0.845 42.914 42.059 0.017 0.000 1.129 85 L HN 1.033 nan 8.230 nan 0.000 0.463 86 S N 2.096 117.739 115.700 -0.094 0.000 2.740 86 S HA 0.453 4.923 4.470 0.000 0.000 0.300 86 S C 0.595 175.061 174.600 -0.223 0.000 1.147 86 S CA -0.706 57.378 58.200 -0.193 0.000 0.871 86 S CB 0.964 64.036 63.200 -0.212 0.000 1.173 86 S HN 0.643 nan 8.310 nan 0.000 0.510 87 E N 0.301 120.337 120.200 -0.273 0.000 2.265 87 E HA -0.094 4.256 4.350 0.000 0.000 0.196 87 E C 1.957 178.402 176.600 -0.258 0.000 0.996 87 E CA 0.608 56.872 56.400 -0.227 0.000 0.832 87 E CB -0.141 29.437 29.700 -0.203 0.000 0.756 87 E HN 0.489 nan 8.360 nan 0.000 0.491 88 R N 0.812 121.101 120.500 -0.352 0.000 2.105 88 R HA -0.134 4.206 4.340 0.000 0.000 0.239 88 R C 1.797 177.772 176.300 -0.542 0.000 1.135 88 R CA 1.395 57.168 56.100 -0.546 0.000 0.967 88 R CB -0.081 29.673 30.300 -0.911 0.000 0.861 88 R HN 0.191 nan 8.270 nan 0.000 0.442 89 D N 0.474 120.649 120.400 -0.375 0.000 2.123 89 D HA -0.101 4.539 4.640 0.000 0.000 0.200 89 D C 1.968 178.140 176.300 -0.214 0.000 0.976 89 D CA 0.873 54.774 54.000 -0.165 0.000 0.831 89 D CB 0.032 40.800 40.800 -0.053 0.000 0.974 89 D HN 0.101 nan 8.370 nan 0.000 0.469 90 I N 1.987 122.429 120.570 -0.213 0.000 2.179 90 I HA -0.210 3.960 4.170 0.000 0.000 0.242 90 I C 1.963 177.970 176.117 -0.183 0.000 1.088 90 I CA 1.017 62.191 61.300 -0.210 0.000 1.357 90 I CB -1.100 36.805 38.000 -0.158 0.000 1.051 90 I HN -0.015 nan 8.210 nan 0.000 0.409 91 N N 0.934 119.538 118.700 -0.161 0.000 2.120 91 N HA -0.166 4.574 4.740 0.000 0.000 0.188 91 N C 1.909 177.376 175.510 -0.071 0.000 1.024 91 N CA 0.981 53.964 53.050 -0.111 0.000 0.852 91 N CB -0.528 37.882 38.487 -0.127 0.000 1.003 91 N HN 0.231 nan 8.380 nan 0.000 0.424 92 L N 1.183 122.346 121.223 -0.100 0.000 2.093 92 L HA 0.059 4.400 4.340 0.000 0.000 0.208 92 L C 2.088 178.960 176.870 0.003 0.000 1.085 92 L CA 1.316 56.137 54.840 -0.031 0.000 0.755 92 L CB -0.902 41.153 42.059 -0.006 0.000 0.904 92 L HN 0.111 nan 8.230 nan 0.000 0.435 93 A N -1.432 121.288 122.820 -0.167 0.000 1.902 93 A HA -0.180 4.140 4.320 0.000 0.000 0.217 93 A C 2.377 179.907 177.584 -0.090 0.000 1.181 93 A CA 1.950 53.783 52.037 -0.341 0.000 0.623 93 A CB -0.898 17.503 19.000 -0.997 0.000 0.818 93 A HN 0.523 nan 8.150 nan 0.000 0.443 94 S N -1.181 114.476 115.700 -0.073 0.000 2.368 94 S HA -0.122 4.348 4.470 0.000 0.000 0.225 94 S C 1.662 176.315 174.600 0.089 0.000 1.030 94 S CA 1.421 59.629 58.200 0.013 0.000 0.999 94 S CB -0.502 62.694 63.200 -0.007 0.000 0.844 94 S HN 0.644 nan 8.310 nan 0.000 0.459 95 F N 2.154 122.097 119.950 -0.012 0.000 2.146 95 F HA -0.035 4.492 4.527 0.000 0.000 0.298 95 F C 1.854 177.688 175.800 0.056 0.000 1.096 95 F CA 1.072 59.074 58.000 0.003 0.000 1.275 95 F CB -0.326 38.649 39.000 -0.042 0.000 1.008 95 F HN 0.091 nan 8.300 nan 0.000 0.480 96 I N 0.313 121.004 120.570 0.202 0.000 2.208 96 I HA -0.291 3.879 4.170 0.000 0.000 0.245 96 I C 2.345 178.596 176.117 0.223 0.000 1.097 96 I CA 1.315 62.736 61.300 0.202 0.000 1.363 96 I CB -0.505 37.708 38.000 0.354 0.000 1.051 96 I HN 0.147 nan 8.210 nan 0.000 0.413 97 E N 0.617 120.985 120.200 0.280 0.000 2.077 97 E HA -0.246 4.104 4.350 0.000 0.000 0.193 97 E C 2.167 178.835 176.600 0.114 0.000 0.989 97 E CA 1.256 57.830 56.400 0.291 0.000 0.800 97 E CB -0.300 29.575 29.700 0.292 0.000 0.746 97 E HN 0.616 nan 8.360 nan 0.000 0.452 98 Q N 0.149 119.930 119.800 -0.031 0.000 2.084 98 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 98 Q C 2.362 178.289 176.000 -0.121 0.000 0.978 98 Q CA 1.435 57.172 55.803 -0.111 0.000 0.844 98 Q CB -0.065 28.536 28.738 -0.228 0.000 0.898 98 Q HN 0.134 nan 8.270 nan 0.000 0.426 99 V N 0.949 120.752 119.914 -0.186 0.000 2.379 99 V HA -0.224 3.896 4.120 0.000 0.000 0.245 99 V C 2.327 178.523 176.094 0.171 0.000 1.044 99 V CA 1.626 63.897 62.300 -0.047 0.000 1.036 99 V CB -1.053 30.740 31.823 -0.050 0.000 0.664 99 V HN 0.369 nan 8.190 nan 0.000 0.453 100 A N 0.981 123.947 122.820 0.244 0.000 1.917 100 A HA -0.186 4.134 4.320 0.000 0.000 0.219 100 A C 2.294 179.964 177.584 0.144 0.000 1.182 100 A CA 2.381 54.524 52.037 0.177 0.000 0.633 100 A CB -0.859 18.242 19.000 0.169 0.000 0.819 100 A HN 0.738 nan 8.150 nan 0.000 0.448 101 V N -1.081 118.895 119.914 0.104 0.000 3.305 101 V HA -0.066 4.054 4.120 0.000 0.000 0.269 101 V C 2.093 178.220 176.094 0.055 0.000 1.157 101 V CA 1.844 64.181 62.300 0.063 0.000 1.157 101 V CB -1.157 30.694 31.823 0.046 0.000 0.772 101 V HN 0.690 nan 8.190 nan 0.000 0.498 102 S N -0.403 115.337 115.700 0.067 0.000 2.489 102 S HA 0.214 4.684 4.470 0.000 0.000 0.228 102 S C 0.761 175.399 174.600 0.064 0.000 0.995 102 S CA 0.442 58.672 58.200 0.049 0.000 0.934 102 S CB -0.355 62.864 63.200 0.032 0.000 0.771 102 S HN 0.651 nan 8.310 nan 0.000 0.522 103 M N 0.000 119.667 119.600 0.111 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.379 55.300 0.132 0.000 0.988 103 M CB 0.000 32.692 32.600 0.153 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411