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 3huz_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.739 174.700 0.064 0.000 1.109 3 T CA 0.000 62.123 62.100 0.038 0.000 1.349 3 T CB 0.000 68.877 68.868 0.015 0.000 0.612 4 A N 0.580 123.395 122.820 -0.008 0.000 2.705 4 A HA -0.193 4.127 4.320 0.000 0.000 0.225 4 A C 0.718 178.145 177.584 -0.263 0.000 0.668 4 A CA 1.203 53.156 52.037 -0.141 0.000 1.354 4 A CB -2.480 16.405 19.000 -0.191 0.000 1.286 4 A HN 1.443 nan 8.150 nan 0.000 0.688 5 Y N 1.586 121.859 120.300 -0.044 0.000 2.493 5 Y HA 0.269 4.819 4.550 0.000 0.000 0.275 5 Y C 1.557 177.441 175.900 -0.027 0.000 1.183 5 Y CA 0.543 58.614 58.100 -0.049 0.000 1.258 5 Y CB 0.293 38.714 38.460 -0.065 0.000 1.108 5 Y HN 0.506 nan 8.280 nan 0.000 0.521 6 D N -1.376 119.062 120.400 0.064 0.000 2.422 6 D HA -0.009 4.631 4.640 0.000 0.000 0.218 6 D C 2.062 178.371 176.300 0.014 0.000 1.047 6 D CA 0.568 54.582 54.000 0.022 0.000 0.885 6 D CB 0.330 41.118 40.800 -0.020 0.000 1.035 6 D HN 0.176 nan 8.370 nan 0.000 0.502 7 V N 1.686 121.605 119.914 0.008 0.000 2.295 7 V HA -0.167 3.953 4.120 0.000 0.000 0.246 7 V C 0.944 177.078 176.094 0.068 0.000 1.049 7 V CA 1.175 63.497 62.300 0.037 0.000 1.024 7 V CB -0.208 31.608 31.823 -0.013 0.000 0.648 7 V HN 0.071 nan 8.190 nan 0.000 0.447 8 I N -0.197 120.393 120.570 0.034 0.000 2.331 8 I HA 0.225 4.395 4.170 0.000 0.000 0.292 8 I C 0.727 176.934 176.117 0.150 0.000 0.998 8 I CA 0.434 61.779 61.300 0.075 0.000 1.267 8 I CB 0.967 38.958 38.000 -0.015 0.000 1.386 8 I HN -0.029 nan 8.210 nan 0.000 0.476 9 L N 4.167 125.523 121.223 0.222 0.000 2.208 9 L HA 0.562 4.902 4.340 0.000 0.000 0.196 9 L C 1.084 178.115 176.870 0.268 0.000 1.130 9 L CA 0.423 55.395 54.840 0.221 0.000 0.791 9 L CB -0.363 41.829 42.059 0.221 0.000 0.969 9 L HN 0.737 nan 8.230 nan 0.000 0.468 10 A N -0.896 122.142 122.820 0.364 0.000 2.507 10 A HA 0.803 5.123 4.320 0.000 0.000 0.284 10 A C -2.645 175.198 177.584 0.432 0.000 1.281 10 A CA -0.978 51.282 52.037 0.372 0.000 0.744 10 A CB 0.975 20.175 19.000 0.333 0.000 1.332 10 A HN 0.003 nan 8.150 nan 0.000 0.454 11 P HA 0.448 nan 4.420 nan 0.000 0.293 11 P C 1.119 178.368 177.300 -0.085 0.000 1.305 11 P CA 0.454 63.611 63.100 0.095 0.000 0.874 11 P CB 1.221 32.978 31.700 0.094 0.000 1.288 12 V N -0.869 118.886 119.914 -0.264 0.000 2.244 12 V HA -0.275 3.845 4.120 0.000 0.000 0.248 12 V C 1.359 177.303 176.094 -0.250 0.000 1.038 12 V CA 1.744 63.824 62.300 -0.366 0.000 1.026 12 V CB -2.296 29.362 31.823 -0.275 0.000 0.660 12 V HN 0.514 nan 8.190 nan 0.000 0.472 13 L N 1.202 122.366 121.223 -0.098 0.000 3.664 13 L HA -0.124 4.216 4.340 0.000 0.000 0.560 13 L C 0.011 176.730 176.870 -0.251 0.000 1.285 13 L CA 0.452 55.293 54.840 0.002 0.000 0.864 13 L CB -2.347 39.813 42.059 0.169 0.000 1.512 13 L HN 1.243 nan 8.230 nan 0.000 0.853 14 S N -3.225 111.957 115.700 -0.864 0.000 2.615 14 S HA 0.505 4.975 4.470 0.000 0.000 0.268 14 S C 0.240 174.239 174.600 -1.003 0.000 1.146 14 S CA -0.447 57.384 58.200 -0.614 0.000 0.818 14 S CB 2.138 65.127 63.200 -0.352 0.000 1.111 14 S HN 0.127 nan 8.310 nan 0.000 0.465 15 E N 1.484 121.413 120.200 -0.451 0.000 2.007 15 E HA -0.081 4.269 4.350 0.000 0.000 0.194 15 E C 1.784 178.163 176.600 -0.370 0.000 0.999 15 E CA 2.066 58.288 56.400 -0.296 0.000 0.811 15 E CB -0.393 29.248 29.700 -0.099 0.000 0.762 15 E HN 0.713 nan 8.360 nan 0.000 0.450 16 K N -0.422 119.796 120.400 -0.303 0.000 2.228 16 K HA -0.232 4.088 4.320 0.000 0.000 0.205 16 K C 1.780 178.137 176.600 -0.405 0.000 1.045 16 K CA 1.386 57.502 56.287 -0.285 0.000 0.931 16 K CB -0.198 32.169 32.500 -0.221 0.000 0.727 16 K HN 0.176 nan 8.250 nan 0.000 0.458 17 A N 0.215 122.688 122.820 -0.580 0.000 1.843 17 A HA -0.107 4.213 4.320 0.000 0.000 0.213 17 A C 1.785 178.758 177.584 -1.019 0.000 1.202 17 A CA 1.171 52.776 52.037 -0.721 0.000 0.607 17 A CB -0.868 17.679 19.000 -0.755 0.000 0.847 17 A HN 0.354 nan 8.150 nan 0.000 0.445 18 Y N 0.283 120.049 120.300 -0.889 0.000 2.151 18 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 18 Y C 2.910 178.320 175.900 -0.818 0.000 1.166 18 Y CA 0.406 57.828 58.100 -1.129 0.000 1.163 18 Y CB -1.381 36.860 38.460 -0.365 0.000 0.974 18 Y HN 0.309 nan 8.280 nan 0.000 0.511 19 A N 0.296 122.911 122.820 -0.340 0.000 2.076 19 A HA -0.122 4.198 4.320 0.000 0.000 0.220 19 A C 2.599 180.018 177.584 -0.274 0.000 1.160 19 A CA 1.677 53.579 52.037 -0.225 0.000 0.653 19 A CB -1.396 17.500 19.000 -0.173 0.000 0.801 19 A HN 0.498 nan 8.150 nan 0.000 0.455 20 G N -1.545 106.988 108.800 -0.445 0.000 2.484 20 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 20 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 20 G C 1.344 176.064 174.900 -0.301 0.000 1.130 20 G CA 0.654 45.538 45.100 -0.361 0.000 0.784 20 G HN 0.576 nan 8.290 nan 0.000 0.543 21 F N 1.502 121.247 119.950 -0.342 0.000 2.216 21 F HA -0.045 4.482 4.527 0.000 0.000 0.300 21 F C 2.926 178.562 175.800 -0.274 0.000 1.085 21 F CA 0.245 57.971 58.000 -0.458 0.000 1.326 21 F CB 0.039 38.912 39.000 -0.211 0.000 1.027 21 F HN 0.214 nan 8.300 nan 0.000 0.497 22 A N -0.074 122.753 122.820 0.011 0.000 2.292 22 A HA -0.050 4.270 4.320 0.000 0.000 0.209 22 A C 0.171 177.741 177.584 -0.023 0.000 1.209 22 A CA 1.152 53.190 52.037 0.002 0.000 0.746 22 A CB -0.692 18.301 19.000 -0.012 0.000 0.764 22 A HN 0.422 nan 8.150 nan 0.000 0.492 23 E N -3.711 116.450 120.200 -0.065 0.000 2.454 23 E HA 0.467 4.817 4.350 0.000 0.000 0.279 23 E C 0.574 177.130 176.600 -0.074 0.000 1.029 23 E CA -0.153 56.218 56.400 -0.049 0.000 0.831 23 E CB 0.518 30.188 29.700 -0.050 0.000 1.405 23 E HN 0.039 nan 8.360 nan 0.000 0.463 24 G N 0.851 109.659 108.800 0.013 0.000 3.286 24 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 24 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 24 G C -0.340 174.614 174.900 0.090 0.000 1.274 24 G CA 0.602 45.764 45.100 0.103 0.000 1.218 24 G HN 0.055 nan 8.290 nan 0.000 0.504 25 K N 0.436 120.775 120.400 -0.102 0.000 2.507 25 K HA 0.418 4.738 4.320 0.000 0.000 0.253 25 K C -1.491 174.987 176.600 -0.203 0.000 0.969 25 K CA -0.564 55.681 56.287 -0.071 0.000 0.908 25 K CB 1.449 33.899 32.500 -0.084 0.000 1.127 25 K HN 0.179 nan 8.250 nan 0.000 0.437 26 Y N 0.541 120.890 120.300 0.081 0.000 2.364 26 Y HA 0.292 4.842 4.550 0.000 0.000 0.340 26 Y C 0.530 176.370 175.900 -0.100 0.000 0.975 26 Y CA -1.117 57.001 58.100 0.030 0.000 1.089 26 Y CB 2.092 40.524 38.460 -0.047 0.000 1.192 26 Y HN 0.430 nan 8.280 nan 0.000 0.454 27 T N 0.987 115.432 114.554 -0.182 0.000 2.758 27 T HA 0.730 5.080 4.350 0.000 0.000 0.285 27 T C -1.012 173.424 174.700 -0.440 0.000 0.981 27 T CA -0.539 61.431 62.100 -0.218 0.000 0.965 27 T CB -0.102 68.600 68.868 -0.277 0.000 0.927 27 T HN 0.256 nan 8.240 nan 0.000 0.448 28 F N 1.774 121.679 119.950 -0.075 0.000 2.495 28 F HA 0.473 5.000 4.527 0.000 0.000 0.327 28 F C 0.008 175.820 175.800 0.021 0.000 1.103 28 F CA -1.813 56.166 58.000 -0.034 0.000 0.949 28 F CB 1.344 40.381 39.000 0.061 0.000 1.142 28 F HN 0.643 nan 8.300 nan 0.000 0.457 29 W N 4.756 126.188 121.300 0.220 0.000 2.745 29 W HA 0.410 5.070 4.660 0.000 0.000 0.370 29 W C 0.243 176.856 176.519 0.158 0.000 1.274 29 W CA -0.663 56.765 57.345 0.138 0.000 1.502 29 W CB 0.277 29.804 29.460 0.111 0.000 1.589 29 W HN 0.370 nan 8.180 nan 0.000 0.482 30 V N 1.205 121.370 119.914 0.418 0.000 3.513 30 V HA 0.370 4.490 4.120 0.000 0.000 0.297 30 V C 0.122 176.346 176.094 0.216 0.000 1.058 30 V CA -0.954 61.507 62.300 0.268 0.000 1.003 30 V CB 0.896 32.828 31.823 0.182 0.000 1.236 30 V HN 0.396 nan 8.190 nan 0.000 0.436 31 H N 2.682 121.795 119.070 0.072 0.000 2.803 31 H HA 0.355 4.911 4.556 0.000 0.000 0.330 31 H C -1.760 173.558 175.328 -0.018 0.000 1.057 31 H CA -1.406 54.658 56.048 0.026 0.000 1.458 31 H CB 1.286 31.059 29.762 0.019 0.000 1.470 31 H HN 0.472 nan 8.280 nan 0.000 0.560 32 P HA -0.189 nan 4.420 nan 0.000 0.218 32 P C 0.466 177.430 177.300 -0.560 0.000 1.146 32 P CA 1.351 64.143 63.100 -0.514 0.000 0.813 32 P CB 0.431 31.912 31.700 -0.366 0.000 0.778 33 K N -0.786 119.101 120.400 -0.854 0.000 2.404 33 K HA 0.258 4.578 4.320 0.000 0.000 0.194 33 K C 1.178 177.721 176.600 -0.095 0.000 1.023 33 K CA -0.163 55.917 56.287 -0.345 0.000 1.094 33 K CB 0.072 32.469 32.500 -0.172 0.000 0.841 33 K HN 0.082 nan 8.250 nan 0.000 0.523 34 A N 1.308 124.088 122.820 -0.066 0.000 2.366 34 A HA 0.259 4.579 4.320 0.000 0.000 0.249 34 A C 0.308 177.906 177.584 0.023 0.000 1.084 34 A CA 0.121 52.186 52.037 0.046 0.000 0.794 34 A CB 0.242 19.293 19.000 0.086 0.000 1.034 34 A HN 0.115 nan 8.150 nan 0.000 0.491 35 T N 0.998 115.574 114.554 0.036 0.000 2.881 35 T HA 0.260 4.610 4.350 0.000 0.000 0.278 35 T C 1.265 175.984 174.700 0.033 0.000 0.982 35 T CA -0.645 61.475 62.100 0.034 0.000 0.989 35 T CB 1.010 69.896 68.868 0.030 0.000 1.058 35 T HN 0.604 nan 8.240 nan 0.000 0.529 36 K N 0.723 121.144 120.400 0.034 0.000 2.217 36 K HA -0.029 4.291 4.320 0.000 0.000 0.202 36 K C 2.043 178.657 176.600 0.022 0.000 1.051 36 K CA 1.085 57.391 56.287 0.033 0.000 0.952 36 K CB -0.135 32.386 32.500 0.035 0.000 0.736 36 K HN 0.488 nan 8.250 nan 0.000 0.453 37 T N 0.893 115.458 114.554 0.019 0.000 2.901 37 T HA -0.083 4.267 4.350 0.000 0.000 0.252 37 T C 1.749 176.452 174.700 0.005 0.000 1.035 37 T CA 0.798 62.905 62.100 0.011 0.000 1.142 37 T CB 0.058 68.933 68.868 0.012 0.000 0.869 37 T HN 0.341 nan 8.240 nan 0.000 0.442 38 E N 0.438 120.644 120.200 0.010 0.000 2.265 38 E HA -0.117 4.233 4.350 0.000 0.000 0.196 38 E C 1.841 178.438 176.600 -0.005 0.000 0.996 38 E CA 0.663 57.067 56.400 0.006 0.000 0.832 38 E CB -0.020 29.693 29.700 0.021 0.000 0.756 38 E HN 0.284 nan 8.360 nan 0.000 0.491 39 I N 1.444 122.015 120.570 0.001 0.000 2.162 39 I HA -0.218 3.952 4.170 0.000 0.000 0.238 39 I C 2.417 178.513 176.117 -0.034 0.000 1.076 39 I CA 1.190 62.483 61.300 -0.012 0.000 1.353 39 I CB -1.167 36.839 38.000 0.010 0.000 1.063 39 I HN 0.201 nan 8.210 nan 0.000 0.408 40 K N 1.807 122.196 120.400 -0.018 0.000 1.975 40 K HA -0.277 4.043 4.320 0.000 0.000 0.230 40 K C 1.597 178.174 176.600 -0.038 0.000 1.044 40 K CA 2.596 58.870 56.287 -0.021 0.000 1.022 40 K CB -0.650 31.847 32.500 -0.006 0.000 0.739 40 K HN 0.306 nan 8.250 nan 0.000 0.446 41 N N 0.331 119.011 118.700 -0.032 0.000 2.476 41 N HA -0.255 4.485 4.740 0.000 0.000 0.196 41 N C 1.327 176.791 175.510 -0.077 0.000 1.024 41 N CA 0.715 53.739 53.050 -0.043 0.000 0.909 41 N CB -0.120 38.347 38.487 -0.032 0.000 0.947 41 N HN 0.421 nan 8.380 nan 0.000 0.450 42 A N 0.227 122.989 122.820 -0.097 0.000 1.997 42 A HA 0.097 4.417 4.320 0.000 0.000 0.214 42 A C 2.282 179.762 177.584 -0.172 0.000 1.458 42 A CA 0.073 52.009 52.037 -0.168 0.000 0.692 42 A CB -0.540 18.363 19.000 -0.161 0.000 1.145 42 A HN 0.026 nan 8.150 nan 0.000 0.515 43 V N 0.873 120.709 119.914 -0.129 0.000 2.317 43 V HA -0.362 3.758 4.120 0.000 0.000 0.251 43 V C 2.486 178.576 176.094 -0.007 0.000 1.065 43 V CA 2.643 64.896 62.300 -0.079 0.000 1.049 43 V CB -0.940 30.781 31.823 -0.170 0.000 0.651 43 V HN 0.714 nan 8.190 nan 0.000 0.450 44 E N 0.188 120.364 120.200 -0.039 0.000 2.070 44 E HA -0.230 4.120 4.350 0.000 0.000 0.197 44 E C 1.775 178.359 176.600 -0.027 0.000 1.004 44 E CA 1.853 58.241 56.400 -0.020 0.000 0.805 44 E CB -0.113 29.573 29.700 -0.024 0.000 0.744 44 E HN 0.769 nan 8.360 nan 0.000 0.451 45 T N -3.017 111.490 114.554 -0.078 0.000 3.260 45 T HA 0.580 4.930 4.350 0.000 0.000 0.254 45 T C 0.343 174.920 174.700 -0.205 0.000 0.951 45 T CA 0.113 62.151 62.100 -0.102 0.000 0.918 45 T CB 1.122 69.931 68.868 -0.098 0.000 1.098 45 T HN 0.150 nan 8.240 nan 0.000 0.563 46 A N 0.154 122.862 122.820 -0.187 0.000 1.977 46 A HA 0.586 4.906 4.320 0.000 0.000 0.197 46 A C 0.997 178.323 177.584 -0.430 0.000 1.554 46 A CA -0.188 51.627 52.037 -0.369 0.000 1.037 46 A CB 0.113 18.876 19.000 -0.395 0.000 1.083 46 A HN 0.486 nan 8.150 nan 0.000 0.471 47 F N 0.169 120.052 119.950 -0.112 0.000 2.784 47 F HA 0.345 4.872 4.527 0.000 0.000 0.323 47 F C -0.084 175.676 175.800 -0.068 0.000 1.085 47 F CA -0.095 57.856 58.000 -0.080 0.000 1.196 47 F CB 0.410 39.338 39.000 -0.119 0.000 1.053 47 F HN -0.048 nan 8.300 nan 0.000 0.578 48 K N 1.736 122.190 120.400 0.090 0.000 6.098 48 K HA -0.019 4.301 4.320 0.000 0.000 0.538 48 K C -1.138 175.488 176.600 0.044 0.000 1.338 48 K CA 0.504 56.816 56.287 0.041 0.000 1.473 48 K CB -1.535 30.976 32.500 0.019 0.000 1.815 48 K HN 0.178 nan 8.250 nan 0.000 0.359 49 V N -1.451 118.482 119.914 0.032 0.000 2.903 49 V HA 0.362 4.482 4.120 0.000 0.000 0.289 49 V C -0.287 175.815 176.094 0.013 0.000 1.355 49 V CA -1.293 61.018 62.300 0.018 0.000 0.953 49 V CB 1.862 33.687 31.823 0.003 0.000 1.102 49 V HN 0.513 nan 8.190 nan 0.000 0.435 50 K N 2.500 122.909 120.400 0.015 0.000 2.448 50 K HA 0.569 4.889 4.320 0.000 0.000 0.278 50 K C -0.500 176.112 176.600 0.020 0.000 1.009 50 K CA -0.202 56.093 56.287 0.014 0.000 0.995 50 K CB 1.164 33.673 32.500 0.015 0.000 0.917 50 K HN 0.806 nan 8.250 nan 0.000 0.481 51 V N 4.160 124.084 119.914 0.017 0.000 2.547 51 V HA 0.204 4.324 4.120 0.000 0.000 0.299 51 V C 0.677 176.786 176.094 0.026 0.000 1.040 51 V CA -0.751 61.564 62.300 0.025 0.000 0.913 51 V CB 1.561 33.394 31.823 0.018 0.000 0.992 51 V HN 0.726 nan 8.190 nan 0.000 0.449 52 V N 1.827 121.761 119.914 0.033 0.000 3.570 52 V HA 0.314 4.434 4.120 0.000 0.000 0.257 52 V C 0.445 176.555 176.094 0.027 0.000 1.272 52 V CA 0.488 62.804 62.300 0.027 0.000 1.079 52 V CB 0.199 32.039 31.823 0.028 0.000 0.829 52 V HN 0.912 nan 8.190 nan 0.000 0.454 53 K N 0.848 121.268 120.400 0.034 0.000 2.588 53 K HA 0.547 4.867 4.320 0.000 0.000 0.250 53 K C -2.090 174.534 176.600 0.041 0.000 0.972 53 K CA -0.271 56.035 56.287 0.032 0.000 0.821 53 K CB 2.712 35.228 32.500 0.027 0.000 1.249 53 K HN -0.038 nan 8.250 nan 0.000 0.442 54 V N 3.856 123.792 119.914 0.037 0.000 2.417 54 V HA 0.416 4.536 4.120 0.000 0.000 0.291 54 V C -0.499 175.619 176.094 0.041 0.000 1.024 54 V CA -0.779 61.548 62.300 0.044 0.000 0.861 54 V CB 1.568 33.414 31.823 0.039 0.000 0.985 54 V HN 0.787 nan 8.190 nan 0.000 0.436 55 N N 2.258 120.985 118.700 0.045 0.000 2.346 55 N HA 0.636 5.376 4.740 0.000 0.000 0.289 55 N C -0.365 175.175 175.510 0.051 0.000 1.027 55 N CA -0.491 52.583 53.050 0.039 0.000 0.864 55 N CB 2.653 41.155 38.487 0.024 0.000 1.370 55 N HN 0.804 nan 8.380 nan 0.000 0.481 56 T N -0.352 114.239 114.554 0.062 0.000 2.876 56 T HA 0.783 5.133 4.350 0.000 0.000 0.277 56 T C -0.672 174.094 174.700 0.111 0.000 0.997 56 T CA -0.670 61.484 62.100 0.090 0.000 0.966 56 T CB 1.336 70.269 68.868 0.109 0.000 1.312 56 T HN 0.383 nan 8.240 nan 0.000 0.598 57 L N -1.630 119.706 121.223 0.189 0.000 4.591 57 L HA 0.284 4.624 4.340 0.000 0.000 0.235 57 L C -1.560 175.513 176.870 0.338 0.000 1.046 57 L CA -0.690 54.289 54.840 0.231 0.000 0.972 57 L CB -0.841 41.287 42.059 0.116 0.000 1.594 57 L HN 1.090 nan 8.230 nan 0.000 0.384 58 H N 1.614 120.723 119.070 0.065 0.000 2.500 58 H HA 0.874 5.430 4.556 0.000 0.000 0.351 58 H C -0.655 174.728 175.328 0.092 0.000 1.281 58 H CA -1.051 55.044 56.048 0.079 0.000 1.368 58 H CB 2.798 32.582 29.762 0.035 0.000 1.616 58 H HN 0.443 nan 8.280 nan 0.000 0.591 59 V N 2.068 122.118 119.914 0.226 0.000 2.509 59 V HA 0.066 4.186 4.120 0.000 0.000 0.289 59 V C -0.086 176.049 176.094 0.069 0.000 1.026 59 V CA -0.721 61.666 62.300 0.145 0.000 0.872 59 V CB 1.358 33.297 31.823 0.193 0.000 1.017 59 V HN 0.648 nan 8.190 nan 0.000 0.436 60 R N 4.005 124.540 120.500 0.059 0.000 2.483 60 R HA 0.136 4.476 4.340 0.000 0.000 0.329 60 R C 0.626 176.929 176.300 0.006 0.000 0.961 60 R CA 0.488 56.605 56.100 0.029 0.000 1.041 60 R CB 0.375 30.689 30.300 0.024 0.000 0.930 60 R HN 0.842 nan 8.270 nan 0.000 0.413 61 G N 4.224 113.012 108.800 -0.019 0.000 2.568 61 G HA2 -0.121 3.839 3.960 0.000 0.000 0.231 61 G HA3 -0.121 3.839 3.960 0.000 0.000 0.231 61 G C -0.317 174.573 174.900 -0.016 0.000 1.261 61 G CA -0.324 44.754 45.100 -0.037 0.000 0.855 61 G HN 0.675 nan 8.290 nan 0.000 0.576 62 K N -0.017 120.373 120.400 -0.015 0.000 2.118 62 K HA 0.276 4.596 4.320 0.000 0.000 0.240 62 K C 0.192 176.790 176.600 -0.004 0.000 1.035 62 K CA -0.218 56.066 56.287 -0.004 0.000 0.899 62 K CB 0.658 33.158 32.500 0.000 0.000 1.085 62 K HN 0.626 nan 8.250 nan 0.000 0.498 63 K N 1.159 121.561 120.400 0.002 0.000 2.425 63 K HA 0.290 4.610 4.320 0.000 0.000 0.259 63 K C -0.920 175.686 176.600 0.009 0.000 0.978 63 K CA -0.860 55.430 56.287 0.006 0.000 0.883 63 K CB 1.705 34.209 32.500 0.007 0.000 1.110 63 K HN 0.297 nan 8.250 nan 0.000 0.436 64 K N 2.528 122.935 120.400 0.012 0.000 2.123 64 K HA 0.333 4.653 4.320 0.000 0.000 0.248 64 K C -0.920 175.697 176.600 0.029 0.000 0.969 64 K CA -1.044 55.253 56.287 0.017 0.000 0.882 64 K CB 1.333 33.841 32.500 0.013 0.000 1.080 64 K HN 0.700 nan 8.250 nan 0.000 0.441 65 R N 4.724 125.244 120.500 0.034 0.000 2.576 65 R HA 0.234 4.574 4.340 0.000 0.000 0.283 65 R C -1.362 174.975 176.300 0.062 0.000 1.493 65 R CA -0.432 55.698 56.100 0.050 0.000 1.170 65 R CB 0.590 30.910 30.300 0.034 0.000 1.189 65 R HN 0.639 nan 8.270 nan 0.000 0.542 66 L N 6.116 127.391 121.223 0.087 0.000 2.433 66 L HA 0.266 4.606 4.340 0.000 0.000 0.284 66 L C 0.786 177.743 176.870 0.145 0.000 1.120 66 L CA 1.297 56.191 54.840 0.090 0.000 0.879 66 L CB 0.170 42.268 42.059 0.065 0.000 1.232 66 L HN 1.053 nan 8.230 nan 0.000 0.454 67 G N 4.957 113.815 108.800 0.097 0.000 2.543 67 G HA2 -0.432 3.528 3.960 0.000 0.000 0.286 67 G HA3 -0.432 3.528 3.960 0.000 0.000 0.286 67 G C 0.470 175.402 174.900 0.053 0.000 1.153 67 G CA 0.584 45.740 45.100 0.092 0.000 0.968 67 G HN 0.861 nan 8.290 nan 0.000 0.544 68 R N -0.008 120.497 120.500 0.008 0.000 2.334 68 R HA 0.486 4.826 4.340 0.000 0.000 0.216 68 R C 0.329 176.456 176.300 -0.288 0.000 0.905 68 R CA 0.219 56.222 56.100 -0.160 0.000 1.064 68 R CB -0.293 29.859 30.300 -0.248 0.000 1.046 68 R HN 0.461 nan 8.270 nan 0.000 0.508 69 Y N 0.792 121.091 120.300 -0.000 0.000 2.320 69 Y HA 0.411 4.961 4.550 0.000 0.000 0.334 69 Y C -0.088 175.811 175.900 -0.001 0.000 1.055 69 Y CA -1.228 56.871 58.100 -0.001 0.000 1.143 69 Y CB 1.338 39.797 38.460 -0.001 0.000 1.193 69 Y HN -0.031 nan 8.280 nan 0.000 0.477 70 L N 3.009 124.301 121.223 0.115 0.000 2.329 70 L HA 0.925 5.265 4.340 0.000 0.000 0.279 70 L C -0.053 176.859 176.870 0.069 0.000 1.014 70 L CA -0.054 54.827 54.840 0.069 0.000 0.814 70 L CB 1.297 43.373 42.059 0.027 0.000 1.257 70 L HN 0.818 nan 8.230 nan 0.000 0.424 71 G N 2.928 111.758 108.800 0.050 0.000 2.782 71 G HA2 0.665 4.625 3.960 0.000 0.000 0.304 71 G HA3 0.665 4.625 3.960 0.000 0.000 0.304 71 G C -2.009 172.903 174.900 0.019 0.000 1.315 71 G CA -0.685 44.437 45.100 0.035 0.000 0.791 71 G HN 0.398 nan 8.290 nan 0.000 0.519 72 K N 0.406 120.812 120.400 0.010 0.000 2.553 72 K HA 0.486 4.806 4.320 0.000 0.000 0.250 72 K C -0.241 176.354 176.600 -0.009 0.000 0.953 72 K CA -0.692 55.596 56.287 0.001 0.000 0.800 72 K CB 2.331 34.832 32.500 0.001 0.000 1.243 72 K HN 0.523 nan 8.250 nan 0.000 0.435 73 R N 2.299 122.788 120.500 -0.018 0.000 2.905 73 R HA 0.151 4.491 4.340 0.000 0.000 0.273 73 R C -1.856 174.419 176.300 -0.042 0.000 1.033 73 R CA -1.092 54.988 56.100 -0.034 0.000 1.182 73 R CB -0.126 30.146 30.300 -0.047 0.000 1.097 73 R HN 0.484 nan 8.270 nan 0.000 0.504 74 P HA 0.065 nan 4.420 nan 0.000 0.275 74 P C -1.075 176.175 177.300 -0.083 0.000 1.228 74 P CA -0.137 62.927 63.100 -0.061 0.000 0.786 74 P CB 0.617 32.278 31.700 -0.066 0.000 0.927 75 D N 1.774 122.139 120.400 -0.058 0.000 2.357 75 D HA 0.328 4.968 4.640 0.000 0.000 0.242 75 D C 0.381 176.617 176.300 -0.107 0.000 1.153 75 D CA 0.506 54.472 54.000 -0.055 0.000 0.918 75 D CB 0.489 41.287 40.800 -0.005 0.000 1.181 75 D HN 0.264 nan 8.370 nan 0.000 0.435 76 R N 0.116 120.538 120.500 -0.130 0.000 2.799 76 R HA 0.523 4.863 4.340 0.000 0.000 0.270 76 R C -0.729 175.531 176.300 -0.066 0.000 1.010 76 R CA -0.957 55.027 56.100 -0.192 0.000 0.916 76 R CB 1.741 31.726 30.300 -0.525 0.000 1.228 76 R HN 0.254 nan 8.270 nan 0.000 0.469 77 K N 0.988 121.378 120.400 -0.018 0.000 2.313 77 K HA 0.597 4.917 4.320 0.000 0.000 0.235 77 K C -1.461 175.334 176.600 0.326 0.000 1.035 77 K CA -0.865 55.424 56.287 0.003 0.000 0.868 77 K CB 1.460 33.807 32.500 -0.254 0.000 1.232 77 K HN 0.652 nan 8.250 nan 0.000 0.459 78 K N 0.187 120.732 120.400 0.241 0.000 2.583 78 K HA 0.589 4.909 4.320 0.000 0.000 0.260 78 K C -2.137 174.528 176.600 0.108 0.000 0.931 78 K CA -0.993 55.428 56.287 0.224 0.000 0.849 78 K CB 1.603 34.166 32.500 0.105 0.000 1.347 78 K HN 0.548 nan 8.250 nan 0.000 0.425 79 A N 3.607 126.492 122.820 0.109 0.000 2.401 79 A HA 0.748 5.068 4.320 0.000 0.000 0.310 79 A C -0.813 176.838 177.584 0.112 0.000 1.075 79 A CA -0.959 51.139 52.037 0.101 0.000 0.746 79 A CB 1.230 20.299 19.000 0.114 0.000 1.277 79 A HN 0.813 nan 8.150 nan 0.000 0.425 80 I N 1.503 122.120 120.570 0.078 0.000 2.441 80 I HA 0.740 4.910 4.170 0.000 0.000 0.295 80 I C -0.654 175.540 176.117 0.128 0.000 0.994 80 I CA -0.808 60.539 61.300 0.077 0.000 1.144 80 I CB 1.214 39.207 38.000 -0.012 0.000 1.314 80 I HN 0.579 nan 8.210 nan 0.000 0.445 81 V N 4.122 124.162 119.914 0.210 0.000 2.483 81 V HA 0.536 4.656 4.120 0.000 0.000 0.295 81 V C -0.180 176.017 176.094 0.171 0.000 1.035 81 V CA -0.623 61.786 62.300 0.181 0.000 0.896 81 V CB 1.280 33.224 31.823 0.200 0.000 0.986 81 V HN 0.888 nan 8.190 nan 0.000 0.447 82 Q N 4.201 124.066 119.800 0.109 0.000 2.673 82 Q HA 0.402 4.742 4.340 0.000 0.000 0.224 82 Q C -0.317 175.742 176.000 0.097 0.000 1.226 82 Q CA -0.498 55.361 55.803 0.092 0.000 1.019 82 Q CB 0.197 28.966 28.738 0.052 0.000 1.312 82 Q HN 1.076 nan 8.270 nan 0.000 0.566 83 V N 1.424 121.426 119.914 0.146 0.000 2.599 83 V HA 0.455 4.575 4.120 0.000 0.000 0.300 83 V C 0.803 176.949 176.094 0.086 0.000 1.034 83 V CA -0.514 61.854 62.300 0.112 0.000 1.115 83 V CB -0.577 31.332 31.823 0.142 0.000 0.934 83 V HN 0.766 nan 8.190 nan 0.000 0.485 84 A N 6.887 129.741 122.820 0.056 0.000 2.644 84 A HA 0.219 4.539 4.320 0.000 0.000 0.230 84 A C -1.262 176.350 177.584 0.047 0.000 1.080 84 A CA -0.066 51.997 52.037 0.043 0.000 0.773 84 A CB -0.853 18.166 19.000 0.032 0.000 1.007 84 A HN 0.985 nan 8.150 nan 0.000 0.512 85 P HA 0.218 nan 4.420 nan 0.000 0.267 85 P C 0.798 178.118 177.300 0.033 0.000 1.209 85 P CA 1.337 64.457 63.100 0.033 0.000 0.763 85 P CB 0.573 32.287 31.700 0.024 0.000 0.816 86 G N 2.146 110.969 108.800 0.038 0.000 2.194 86 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 86 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 86 G C 0.162 175.086 174.900 0.041 0.000 0.987 86 G CA -0.219 44.902 45.100 0.035 0.000 0.635 86 G HN 0.583 nan 8.290 nan 0.000 0.520 87 Q N -0.074 119.757 119.800 0.052 0.000 2.293 87 Q HA 0.748 5.088 4.340 0.000 0.000 0.216 87 Q C 0.127 176.177 176.000 0.083 0.000 1.003 87 Q CA -0.380 55.455 55.803 0.053 0.000 0.995 87 Q CB 1.186 29.949 28.738 0.042 0.000 1.172 87 Q HN 0.575 nan 8.270 nan 0.000 0.518 88 K N -0.821 119.613 120.400 0.057 0.000 2.660 88 K HA 0.462 4.782 4.320 0.000 0.000 0.285 88 K C -1.446 175.086 176.600 -0.114 0.000 0.997 88 K CA -0.679 55.650 56.287 0.070 0.000 0.861 88 K CB 0.648 33.217 32.500 0.115 0.000 1.469 88 K HN 0.414 nan 8.250 nan 0.000 0.395 89 I N 1.818 122.141 120.570 -0.411 0.000 2.428 89 I HA 0.153 4.323 4.170 0.000 0.000 0.296 89 I C 0.754 176.723 176.117 -0.245 0.000 0.985 89 I CA -0.636 60.366 61.300 -0.496 0.000 1.260 89 I CB 1.538 38.862 38.000 -1.127 0.000 1.389 89 I HN 0.694 nan 8.210 nan 0.000 0.484 90 E N 3.642 123.805 120.200 -0.060 0.000 2.079 90 E HA 0.009 4.359 4.350 0.000 0.000 0.191 90 E C 2.112 178.719 176.600 0.012 0.000 0.961 90 E CA 0.946 57.339 56.400 -0.011 0.000 0.823 90 E CB -0.329 29.388 29.700 0.029 0.000 0.789 90 E HN 0.764 nan 8.360 nan 0.000 0.459 91 A N 1.434 124.335 122.820 0.135 0.000 2.054 91 A HA -0.194 4.126 4.320 0.000 0.000 0.223 91 A C 2.174 179.806 177.584 0.079 0.000 1.169 91 A CA 1.400 53.550 52.037 0.189 0.000 0.655 91 A CB -0.608 18.689 19.000 0.494 0.000 0.812 91 A HN 0.202 nan 8.150 nan 0.000 0.462 92 L N -1.559 119.619 121.223 -0.075 0.000 2.408 92 L HA 0.075 4.415 4.340 0.000 0.000 0.215 92 L C 1.191 177.862 176.870 -0.332 0.000 1.081 92 L CA 0.093 54.784 54.840 -0.248 0.000 0.840 92 L CB -0.418 41.355 42.059 -0.477 0.000 1.002 92 L HN 0.192 nan 8.230 nan 0.000 0.468 93 E N 1.431 121.499 120.200 -0.220 0.000 2.401 93 E HA -0.044 4.306 4.350 0.000 0.000 0.203 93 E C 1.408 177.959 176.600 -0.081 0.000 1.229 93 E CA 0.377 56.689 56.400 -0.146 0.000 1.000 93 E CB -0.048 29.616 29.700 -0.060 0.000 1.052 93 E HN 0.454 nan 8.360 nan 0.000 0.497 94 G N -0.009 108.743 108.800 -0.080 0.000 2.524 94 G HA2 0.328 4.288 3.960 0.000 0.000 0.210 94 G HA3 0.328 4.288 3.960 0.000 0.000 0.210 94 G C 0.683 175.548 174.900 -0.059 0.000 1.187 94 G CA 1.023 46.097 45.100 -0.043 0.000 0.825 94 G HN 0.373 nan 8.290 nan 0.000 0.558 95 L N 0.000 121.176 121.223 -0.078 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502